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_D 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 0.000 177.338 177.300 0.064 0.000 1.155 2 P CA 0.000 63.139 63.100 0.065 0.000 0.800 2 P CB 0.000 31.667 31.700 -0.054 0.000 0.726 3 E N -0.010 120.254 120.200 0.107 0.000 2.277 3 E HA 0.457 4.807 4.350 -0.000 0.000 0.266 3 E C -0.327 176.318 176.600 0.074 0.000 0.901 3 E CA -1.090 55.351 56.400 0.068 0.000 0.782 3 E CB 2.659 32.392 29.700 0.055 0.000 1.228 3 E HN 0.358 nan 8.360 nan 0.000 0.424 4 R N 2.009 122.535 120.500 0.044 0.000 2.583 4 R HA -0.059 4.281 4.340 -0.000 0.000 0.274 4 R C 0.314 176.641 176.300 0.046 0.000 0.998 4 R CA 0.888 57.011 56.100 0.038 0.000 1.081 4 R CB -0.043 30.269 30.300 0.020 0.000 0.940 4 R HN 0.774 nan 8.270 nan 0.000 0.413 5 L N -0.110 121.143 121.223 0.050 0.000 3.803 5 L HA -0.296 4.044 4.340 -0.000 0.000 0.407 5 L C -0.036 176.889 176.870 0.092 0.000 0.735 5 L CA 0.853 55.726 54.840 0.056 0.000 2.621 5 L CB -1.278 40.803 42.059 0.036 0.000 1.075 5 L HN 0.760 nan 8.230 nan 0.000 0.644 6 Q N 1.020 120.886 119.800 0.110 0.000 2.392 6 Q HA 0.428 4.768 4.340 -0.000 0.000 0.262 6 Q C -0.172 175.898 176.000 0.116 0.000 1.003 6 Q CA -0.032 55.835 55.803 0.106 0.000 0.888 6 Q CB 2.022 30.858 28.738 0.163 0.000 1.260 6 Q HN 0.078 nan 8.270 nan 0.000 0.435 7 V N 3.261 123.176 119.914 0.002 0.000 2.417 7 V HA 0.335 4.455 4.120 -0.000 0.000 0.291 7 V C -1.102 174.892 176.094 -0.166 0.000 1.024 7 V CA -0.627 61.657 62.300 -0.026 0.000 0.861 7 V CB 0.593 32.336 31.823 -0.132 0.000 0.985 7 V HN 0.590 nan 8.190 nan 0.000 0.436 8 Y N 3.198 123.486 120.300 -0.019 0.000 2.429 8 Y HA 0.639 5.189 4.550 -0.000 0.000 0.342 8 Y C 0.118 176.007 175.900 -0.018 0.000 1.004 8 Y CA -0.776 57.321 58.100 -0.006 0.000 1.075 8 Y CB 2.021 40.479 38.460 -0.004 0.000 1.214 8 Y HN 0.494 nan 8.280 nan 0.000 0.455 9 K N 1.888 122.369 120.400 0.134 0.000 2.371 9 K HA 0.597 4.917 4.320 -0.000 0.000 0.251 9 K C -1.565 175.091 176.600 0.093 0.000 0.934 9 K CA -0.688 55.651 56.287 0.087 0.000 0.798 9 K CB 1.685 34.228 32.500 0.073 0.000 1.204 9 K HN 0.827 nan 8.250 nan 0.000 0.427 10 C N 4.545 123.888 119.300 0.070 0.000 2.303 10 C HA 0.287 4.747 4.460 -0.000 0.000 0.341 10 C C 0.976 175.999 174.990 0.055 0.000 1.244 10 C CA -0.245 58.807 59.018 0.058 0.000 1.765 10 C CB -0.557 27.208 27.740 0.042 0.000 2.379 10 C HN 1.007 nan 8.230 nan 0.000 0.530 11 E N 2.809 123.040 120.200 0.053 0.000 2.478 11 E HA -0.077 4.273 4.350 -0.000 0.000 0.198 11 E C 1.559 178.182 176.600 0.039 0.000 1.046 11 E CA 0.625 57.054 56.400 0.048 0.000 0.870 11 E CB 0.352 30.078 29.700 0.043 0.000 0.818 11 E HN 0.796 nan 8.360 nan 0.000 0.527 12 V N 0.493 120.428 119.914 0.035 0.000 2.374 12 V HA -0.164 3.956 4.120 -0.000 0.000 0.241 12 V C 2.347 178.459 176.094 0.030 0.000 1.034 12 V CA 1.593 63.910 62.300 0.029 0.000 1.037 12 V CB -0.005 31.832 31.823 0.024 0.000 0.682 12 V HN 0.569 nan 8.190 nan 0.000 0.463 13 C N -0.368 118.950 119.300 0.031 0.000 2.926 13 C HA 0.659 5.119 4.460 -0.000 0.000 0.272 13 C C 1.908 176.922 174.990 0.039 0.000 1.249 13 C CA -0.062 58.975 59.018 0.031 0.000 1.691 13 C CB -0.177 27.577 27.740 0.024 0.000 1.983 13 C HN 0.929 nan 8.230 nan 0.000 0.615 14 G N 1.599 110.427 108.800 0.047 0.000 2.176 14 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.253 14 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.253 14 G C -0.304 174.628 174.900 0.053 0.000 0.979 14 G CA 0.200 45.335 45.100 0.059 0.000 0.641 14 G HN 0.579 nan 8.290 nan 0.000 0.530 15 N N 0.370 119.093 118.700 0.038 0.000 2.412 15 N HA 0.404 5.144 4.740 -0.000 0.000 0.254 15 N C 0.288 175.814 175.510 0.026 0.000 1.232 15 N CA 0.636 53.702 53.050 0.025 0.000 0.880 15 N CB 0.445 38.941 38.487 0.016 0.000 1.076 15 N HN 0.450 nan 8.380 nan 0.000 0.458 16 I N 1.724 122.298 120.570 0.007 0.000 2.499 16 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 16 I C -0.191 175.901 176.117 -0.041 0.000 1.048 16 I CA -1.010 60.281 61.300 -0.015 0.000 1.062 16 I CB 1.812 39.786 38.000 -0.044 0.000 1.238 16 I HN 0.151 nan 8.210 nan 0.000 0.426 17 V N 1.981 121.887 119.914 -0.012 0.000 3.040 17 V HA 0.675 4.795 4.120 -0.000 0.000 0.312 17 V C -0.930 175.165 176.094 0.001 0.000 1.115 17 V CA -0.606 61.679 62.300 -0.025 0.000 0.998 17 V CB 2.132 33.953 31.823 -0.004 0.000 1.042 17 V HN 0.851 nan 8.190 nan 0.000 0.433 18 E N 1.331 121.515 120.200 -0.027 0.000 2.222 18 E HA 0.641 4.991 4.350 -0.000 0.000 0.267 18 E C -1.363 175.253 176.600 0.028 0.000 0.884 18 E CA -0.869 55.533 56.400 0.004 0.000 0.764 18 E CB 2.332 31.992 29.700 -0.066 0.000 1.169 18 E HN 0.762 nan 8.360 nan 0.000 0.413 19 V N 6.300 126.260 119.914 0.076 0.000 2.508 19 V HA 0.041 4.161 4.120 -0.000 0.000 0.281 19 V C 1.058 177.168 176.094 0.026 0.000 1.041 19 V CA 0.279 62.609 62.300 0.050 0.000 1.016 19 V CB 0.872 32.747 31.823 0.087 0.000 0.984 19 V HN 0.804 nan 8.190 nan 0.000 0.478 20 L N 3.165 124.392 121.223 0.007 0.000 2.425 20 L HA 0.327 4.667 4.340 -0.000 0.000 0.215 20 L C 0.699 177.571 176.870 0.003 0.000 1.065 20 L CA 0.454 55.296 54.840 0.004 0.000 0.842 20 L CB 0.171 42.228 42.059 -0.003 0.000 1.033 20 L HN 0.717 nan 8.230 nan 0.000 0.474 21 N N -0.480 118.219 118.700 -0.001 0.000 2.397 21 N HA 0.426 5.165 4.740 -0.000 0.000 0.291 21 N C -0.259 175.247 175.510 -0.007 0.000 1.065 21 N CA -0.245 52.803 53.050 -0.003 0.000 0.884 21 N CB 1.767 40.250 38.487 -0.007 0.000 1.551 21 N HN 0.042 nan 8.380 nan 0.000 0.487 22 G N 0.591 109.390 108.800 -0.002 0.000 2.621 22 G HA2 0.647 4.607 3.960 -0.000 0.000 0.271 22 G HA3 0.647 4.607 3.960 -0.000 0.000 0.271 22 G C -0.104 174.787 174.900 -0.015 0.000 1.236 22 G CA 0.050 45.147 45.100 -0.005 0.000 0.958 22 G HN 0.736 nan 8.290 nan 0.000 0.512 23 G N -1.906 106.882 108.800 -0.020 0.000 2.506 23 G HA2 0.417 4.377 3.960 -0.000 0.000 0.292 23 G HA3 0.417 4.377 3.960 -0.000 0.000 0.292 23 G C 0.459 175.345 174.900 -0.024 0.000 1.425 23 G CA -0.086 44.999 45.100 -0.024 0.000 0.788 23 G HN 1.137 nan 8.290 nan 0.000 0.490 24 I N -1.284 119.273 120.570 -0.022 0.000 3.419 24 I HA 0.386 4.556 4.170 -0.000 0.000 0.286 24 I C 1.011 177.112 176.117 -0.028 0.000 1.268 24 I CA 0.314 61.603 61.300 -0.019 0.000 1.414 24 I CB -0.015 37.978 38.000 -0.013 0.000 1.074 24 I HN 0.466 nan 8.210 nan 0.000 0.457 25 G N 1.425 110.201 108.800 -0.040 0.000 2.476 25 G HA2 0.332 4.292 3.960 -0.000 0.000 0.269 25 G HA3 0.332 4.292 3.960 -0.000 0.000 0.269 25 G C -0.954 173.902 174.900 -0.075 0.000 1.195 25 G CA -0.302 44.768 45.100 -0.049 0.000 0.843 25 G HN 0.247 nan 8.290 nan 0.000 0.545 26 E N 0.251 120.410 120.200 -0.067 0.000 2.229 26 E HA 0.268 4.618 4.350 -0.000 0.000 0.283 26 E C 0.224 176.753 176.600 -0.118 0.000 1.030 26 E CA -0.170 56.177 56.400 -0.089 0.000 0.836 26 E CB 1.288 30.962 29.700 -0.043 0.000 1.068 26 E HN 0.296 nan 8.360 nan 0.000 0.401 27 L N 3.146 124.245 121.223 -0.207 0.000 2.410 27 L HA 0.239 4.579 4.340 -0.000 0.000 0.273 27 L C -0.363 176.446 176.870 -0.101 0.000 1.152 27 L CA -0.328 54.398 54.840 -0.190 0.000 0.855 27 L CB 0.298 42.161 42.059 -0.327 0.000 1.129 27 L HN 0.228 nan 8.230 nan 0.000 0.463 28 V N 2.401 122.278 119.914 -0.063 0.000 2.823 28 V HA 0.544 4.664 4.120 -0.000 0.000 0.312 28 V C -0.603 175.480 176.094 -0.018 0.000 1.072 28 V CA -0.599 61.684 62.300 -0.028 0.000 0.937 28 V CB 2.266 34.075 31.823 -0.023 0.000 1.013 28 V HN 0.919 nan 8.190 nan 0.000 0.430 29 C N 3.093 122.391 119.300 -0.002 0.000 3.006 29 C HA 0.520 4.980 4.460 -0.000 0.000 0.359 29 C C 0.544 175.539 174.990 0.009 0.000 1.103 29 C CA -0.430 58.590 59.018 0.003 0.000 1.286 29 C CB 0.174 27.919 27.740 0.009 0.000 1.694 29 C HN 1.220 nan 8.230 nan 0.000 0.511 30 C N 5.456 124.760 119.300 0.007 0.000 4.235 30 C HA -0.123 4.337 4.460 -0.000 0.000 0.301 30 C C 0.849 175.844 174.990 0.009 0.000 1.409 30 C CA 1.244 60.267 59.018 0.009 0.000 2.024 30 C CB -2.739 25.009 27.740 0.014 0.000 1.286 30 C HN 1.099 nan 8.230 nan 0.000 0.746 31 N N -0.707 117.996 118.700 0.005 0.000 2.741 31 N HA -0.212 4.527 4.740 -0.000 0.000 0.250 31 N C -0.053 175.462 175.510 0.007 0.000 1.115 31 N CA 2.074 55.127 53.050 0.005 0.000 0.724 31 N CB -0.679 37.811 38.487 0.005 0.000 1.090 31 N HN 1.066 nan 8.380 nan 0.000 0.558 32 Q N -1.821 117.985 119.800 0.010 0.000 2.435 32 Q HA 0.509 4.849 4.340 -0.000 0.000 0.282 32 Q C -1.752 174.259 176.000 0.019 0.000 1.020 32 Q CA -0.995 54.817 55.803 0.015 0.000 0.820 32 Q CB 1.231 29.981 28.738 0.020 0.000 1.436 32 Q HN -0.184 nan 8.270 nan 0.000 0.395 33 D N 2.080 122.494 120.400 0.023 0.000 2.458 33 D HA 0.124 4.764 4.640 -0.000 0.000 0.243 33 D C -0.064 176.273 176.300 0.060 0.000 1.146 33 D CA 0.609 54.628 54.000 0.031 0.000 0.877 33 D CB 0.544 41.367 40.800 0.038 0.000 1.176 33 D HN 0.417 nan 8.370 nan 0.000 0.461 34 M N 1.558 121.200 119.600 0.071 0.000 2.248 34 M HA 0.007 4.487 4.480 -0.000 0.000 0.337 34 M C 0.810 177.253 176.300 0.239 0.000 1.121 34 M CA 0.347 55.728 55.300 0.137 0.000 1.155 34 M CB 0.580 33.262 32.600 0.136 0.000 1.514 34 M HN 0.098 nan 8.290 nan 0.000 0.452 35 K N 2.867 123.376 120.400 0.181 0.000 2.234 35 K HA 0.275 4.595 4.320 -0.000 0.000 0.282 35 K C -1.056 175.551 176.600 0.012 0.000 1.039 35 K CA -0.716 55.641 56.287 0.117 0.000 0.928 35 K CB 0.784 33.320 32.500 0.060 0.000 1.039 35 K HN 0.517 nan 8.250 nan 0.000 0.470 36 L N 5.427 126.563 121.223 -0.144 0.000 2.418 36 L HA 0.137 4.477 4.340 -0.000 0.000 0.274 36 L C -0.458 176.260 176.870 -0.254 0.000 1.135 36 L CA 0.464 54.973 54.840 -0.551 0.000 0.870 36 L CB 0.521 42.316 42.059 -0.440 0.000 1.154 36 L HN 0.665 nan 8.230 nan 0.000 0.462 37 M N 4.600 124.070 119.600 -0.217 0.000 2.923 37 M HA 0.215 4.695 4.480 -0.000 0.000 0.311 37 M C 0.167 176.493 176.300 0.043 0.000 1.376 37 M CA 0.175 55.463 55.300 -0.019 0.000 1.468 37 M CB -0.742 31.903 32.600 0.075 0.000 1.151 37 M HN 0.587 nan 8.290 nan 0.000 0.517 38 S N 1.996 117.660 115.700 -0.060 0.000 2.531 38 S HA 0.164 4.634 4.470 -0.000 0.000 0.279 38 S C 0.343 174.830 174.600 -0.188 0.000 1.305 38 S CA -0.442 57.696 58.200 -0.104 0.000 1.058 38 S CB 0.429 63.554 63.200 -0.124 0.000 0.899 38 S HN 0.472 nan 8.310 nan 0.000 0.493 39 E N 2.562 122.599 120.200 -0.271 0.000 2.392 39 E HA 0.144 4.494 4.350 -0.000 0.000 0.264 39 E C 0.179 176.456 176.600 -0.539 0.000 1.024 39 E CA -0.173 55.953 56.400 -0.458 0.000 0.903 39 E CB 0.092 29.512 29.700 -0.468 0.000 0.963 39 E HN 0.492 nan 8.360 nan 0.000 0.432 40 N N 0.779 118.898 118.700 -0.968 0.000 2.740 40 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 40 N C 0.034 175.105 175.510 -0.732 0.000 1.062 40 N CA 1.450 53.832 53.050 -1.112 0.000 0.704 40 N CB -1.879 36.381 38.487 -0.379 0.000 0.968 40 N HN 0.687 nan 8.380 nan 0.000 0.547 41 T N -6.052 108.076 114.554 -0.709 0.000 2.958 41 T HA 0.285 4.635 4.350 -0.000 0.000 0.256 41 T C 0.557 175.128 174.700 -0.215 0.000 0.983 41 T CA 0.010 61.907 62.100 -0.338 0.000 0.924 41 T CB 0.494 69.221 68.868 -0.235 0.000 1.136 41 T HN -0.017 nan 8.240 nan 0.000 0.506 42 V N 3.203 122.970 119.914 -0.246 0.000 2.732 42 V HA 0.276 4.396 4.120 -0.000 0.000 0.297 42 V C -0.176 176.024 176.094 0.176 0.000 1.060 42 V CA -0.723 61.584 62.300 0.011 0.000 1.038 42 V CB 0.998 32.876 31.823 0.090 0.000 1.003 42 V HN 0.386 nan 8.190 nan 0.000 0.481 43 D N 4.077 124.553 120.400 0.127 0.000 2.367 43 D HA 0.508 5.148 4.640 -0.000 0.000 0.255 43 D C 0.129 176.508 176.300 0.132 0.000 1.300 43 D CA 0.607 54.679 54.000 0.121 0.000 0.959 43 D CB 0.703 41.547 40.800 0.072 0.000 1.064 43 D HN 0.778 nan 8.370 nan 0.000 0.509 44 A N 1.086 123.969 122.820 0.104 0.000 2.609 44 A HA 0.746 5.066 4.320 -0.000 0.000 0.291 44 A C -0.924 176.546 177.584 -0.189 0.000 1.096 44 A CA -0.817 51.124 52.037 -0.160 0.000 0.684 44 A CB 1.212 19.891 19.000 -0.535 0.000 1.282 44 A HN 0.376 nan 8.150 nan 0.000 0.412 45 A N 0.719 123.419 122.820 -0.200 0.000 2.444 45 A HA 0.422 4.742 4.320 -0.000 0.000 0.273 45 A C 0.803 178.287 177.584 -0.167 0.000 1.136 45 A CA 0.023 51.989 52.037 -0.118 0.000 0.799 45 A CB -0.271 18.674 19.000 -0.092 0.000 1.081 45 A HN 0.765 nan 8.150 nan 0.000 0.509 46 K N 1.777 122.071 120.400 -0.177 0.000 2.209 46 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 46 K C 1.156 177.660 176.600 -0.161 0.000 1.048 46 K CA 1.841 58.000 56.287 -0.214 0.000 0.940 46 K CB 0.051 32.528 32.500 -0.039 0.000 0.729 46 K HN 0.800 nan 8.250 nan 0.000 0.451 47 E N 0.853 120.984 120.200 -0.116 0.000 2.209 47 E HA -0.147 4.203 4.350 -0.000 0.000 0.196 47 E C 1.133 177.646 176.600 -0.146 0.000 0.993 47 E CA 1.184 57.522 56.400 -0.103 0.000 0.819 47 E CB 0.110 29.761 29.700 -0.081 0.000 0.745 47 E HN 0.218 nan 8.360 nan 0.000 0.477 48 K N -1.332 118.939 120.400 -0.215 0.000 2.373 48 K HA 0.163 4.483 4.320 -0.000 0.000 0.200 48 K C 0.727 177.009 176.600 -0.529 0.000 1.054 48 K CA 0.189 56.284 56.287 -0.320 0.000 1.065 48 K CB 0.512 32.784 32.500 -0.379 0.000 0.886 48 K HN 0.180 nan 8.250 nan 0.000 0.546 49 H N -0.800 118.016 119.070 -0.422 0.000 2.927 49 H HA 0.146 4.702 4.556 0.000 0.000 0.255 49 H C 0.049 175.121 175.328 -0.426 0.000 0.974 49 H CA -0.188 55.470 56.048 -0.650 0.000 1.199 49 H CB 0.828 29.674 29.762 -1.527 0.000 1.447 49 H HN -0.211 nan 8.280 nan 0.000 0.467 50 V N 4.412 124.216 119.914 -0.185 0.000 2.479 50 V HA 0.093 4.213 4.120 -0.000 0.000 0.281 50 V C -2.079 174.021 176.094 0.009 0.000 1.031 50 V CA -1.506 60.809 62.300 0.026 0.000 1.038 50 V CB 0.756 32.611 31.823 0.053 0.000 0.981 50 V HN 0.107 nan 8.190 nan 0.000 0.478 51 P HA 0.100 nan 4.420 nan 0.000 0.268 51 P C -0.675 176.643 177.300 0.029 0.000 1.204 51 P CA 0.079 63.200 63.100 0.037 0.000 0.768 51 P CB 0.505 32.241 31.700 0.060 0.000 0.842 52 V N 5.594 125.524 119.914 0.027 0.000 2.347 52 V HA 0.306 4.426 4.120 -0.000 0.000 0.280 52 V C 0.408 176.533 176.094 0.052 0.000 1.021 52 V CA -0.410 61.908 62.300 0.030 0.000 0.847 52 V CB 0.873 32.708 31.823 0.019 0.000 0.990 52 V HN 0.394 nan 8.190 nan 0.000 0.444 53 I N 4.476 125.077 120.570 0.052 0.000 2.342 53 I HA 0.422 4.592 4.170 -0.000 0.000 0.291 53 I C 0.265 176.457 176.117 0.125 0.000 1.010 53 I CA -0.038 61.312 61.300 0.083 0.000 1.308 53 I CB 1.126 39.137 38.000 0.019 0.000 1.400 53 I HN 0.649 nan 8.210 nan 0.000 0.488 54 E N 7.452 127.757 120.200 0.175 0.000 2.185 54 E HA 0.232 4.582 4.350 -0.000 0.000 0.261 54 E C -0.928 175.795 176.600 0.204 0.000 0.879 54 E CA -0.867 55.624 56.400 0.152 0.000 0.756 54 E CB 1.502 31.259 29.700 0.095 0.000 1.152 54 E HN 0.439 nan 8.360 nan 0.000 0.416 55 K N 5.965 126.462 120.400 0.162 0.000 2.339 55 K HA 0.256 4.576 4.320 -0.000 0.000 0.286 55 K C 0.027 176.585 176.600 -0.069 0.000 1.050 55 K CA -0.203 56.081 56.287 -0.005 0.000 0.956 55 K CB 0.396 32.883 32.500 -0.021 0.000 0.990 55 K HN 0.536 nan 8.250 nan 0.000 0.475 56 I N -0.797 119.684 120.570 -0.147 0.000 3.294 56 I HA 0.405 4.575 4.170 -0.000 0.000 0.311 56 I C -0.555 175.490 176.117 -0.118 0.000 1.111 56 I CA -1.217 60.031 61.300 -0.087 0.000 0.976 56 I CB 1.477 39.454 38.000 -0.038 0.000 1.260 56 I HN 0.408 nan 8.210 nan 0.000 0.474 57 D N 1.582 121.940 120.400 -0.069 0.000 2.363 57 D HA 0.369 5.009 4.640 -0.000 0.000 0.263 57 D C 0.953 177.219 176.300 -0.056 0.000 1.258 57 D CA 1.583 55.547 54.000 -0.060 0.000 0.907 57 D CB 0.353 41.133 40.800 -0.034 0.000 1.107 57 D HN 0.963 nan 8.370 nan 0.000 0.495 58 G N 2.058 110.814 108.800 -0.073 0.000 2.176 58 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.232 58 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.232 58 G C 0.675 175.547 174.900 -0.047 0.000 0.986 58 G CA 0.074 45.149 45.100 -0.042 0.000 0.643 58 G HN 1.117 nan 8.290 nan 0.000 0.522 59 G N -1.434 107.282 108.800 -0.140 0.000 2.539 59 G HA2 0.600 4.560 3.960 -0.000 0.000 0.138 59 G HA3 0.600 4.560 3.960 -0.000 0.000 0.138 59 G C -1.529 173.132 174.900 -0.398 0.000 1.148 59 G CA 0.022 45.038 45.100 -0.142 0.000 1.057 59 G HN 0.801 nan 8.290 nan 0.000 0.511 60 Y N -0.050 120.335 120.300 0.142 0.000 2.562 60 Y HA 0.710 5.260 4.550 0.000 0.000 0.345 60 Y C -0.067 175.929 175.900 0.160 0.000 1.045 60 Y CA -0.802 57.382 58.100 0.141 0.000 1.028 60 Y CB 2.712 41.263 38.460 0.152 0.000 1.297 60 Y HN 0.501 nan 8.280 nan 0.000 0.463 61 K N 2.036 122.601 120.400 0.275 0.000 2.323 61 K HA 0.753 5.073 4.320 -0.000 0.000 0.259 61 K C -1.922 174.788 176.600 0.183 0.000 0.947 61 K CA -0.567 55.818 56.287 0.163 0.000 0.819 61 K CB 1.282 33.832 32.500 0.083 0.000 1.109 61 K HN 0.530 nan 8.250 nan 0.000 0.429 62 V N 3.155 123.176 119.914 0.178 0.000 2.417 62 V HA 0.368 4.488 4.120 -0.000 0.000 0.291 62 V C -0.661 175.490 176.094 0.095 0.000 1.024 62 V CA -0.892 61.508 62.300 0.167 0.000 0.861 62 V CB 1.522 33.506 31.823 0.267 0.000 0.985 62 V HN 0.598 nan 8.190 nan 0.000 0.436 63 K N 3.055 123.493 120.400 0.064 0.000 2.259 63 K HA 0.739 5.059 4.320 -0.000 0.000 0.252 63 K C -0.791 175.813 176.600 0.007 0.000 0.936 63 K CA -0.705 55.599 56.287 0.028 0.000 0.810 63 K CB 2.432 34.943 32.500 0.017 0.000 1.143 63 K HN 0.452 nan 8.250 nan 0.000 0.427 64 V N 2.047 121.949 119.914 -0.020 0.000 2.305 64 V HA 0.635 4.755 4.120 -0.000 0.000 0.275 64 V C 0.589 176.634 176.094 -0.082 0.000 1.020 64 V CA -0.148 62.111 62.300 -0.068 0.000 0.811 64 V CB 0.853 32.611 31.823 -0.110 0.000 1.031 64 V HN 1.051 nan 8.190 nan 0.000 0.439 65 G N 2.556 111.301 108.800 -0.093 0.000 3.366 65 G HA2 0.558 4.517 3.960 -0.000 0.000 0.179 65 G HA3 0.558 4.517 3.960 -0.000 0.000 0.179 65 G C 1.103 175.969 174.900 -0.056 0.000 1.143 65 G CA 0.419 45.472 45.100 -0.080 0.000 0.810 65 G HN 0.603 nan 8.290 nan 0.000 0.697 66 A N -1.088 121.698 122.820 -0.056 0.000 1.940 66 A HA 0.295 4.615 4.320 -0.000 0.000 0.219 66 A C 0.825 178.381 177.584 -0.047 0.000 1.176 66 A CA 1.562 53.575 52.037 -0.040 0.000 0.631 66 A CB -0.526 18.450 19.000 -0.039 0.000 0.814 66 A HN 0.684 nan 8.150 nan 0.000 0.446 67 V N -0.381 119.492 119.914 -0.068 0.000 2.448 67 V HA 0.576 4.696 4.120 -0.000 0.000 0.295 67 V C 0.433 176.477 176.094 -0.083 0.000 1.025 67 V CA -0.855 61.402 62.300 -0.071 0.000 0.859 67 V CB 1.095 32.868 31.823 -0.083 0.000 0.988 67 V HN 0.521 nan 8.190 nan 0.000 0.431 68 A N 4.037 126.818 122.820 -0.065 0.000 2.561 68 A HA 0.098 4.418 4.320 -0.000 0.000 0.251 68 A C 0.363 177.899 177.584 -0.081 0.000 1.062 68 A CA 0.309 52.312 52.037 -0.056 0.000 0.761 68 A CB -0.440 18.535 19.000 -0.041 0.000 0.986 68 A HN 0.942 nan 8.150 nan 0.000 0.510 69 H N 3.407 122.361 119.070 -0.193 0.000 2.707 69 H HA 0.270 4.826 4.556 -0.000 0.000 0.359 69 H C -2.367 172.833 175.328 -0.213 0.000 1.113 69 H CA -1.449 54.436 56.048 -0.272 0.000 1.422 69 H CB 0.712 30.248 29.762 -0.377 0.000 1.443 69 H HN 0.360 nan 8.280 nan 0.000 0.591 70 P HA 0.016 nan 4.420 nan 0.000 0.269 70 P C -0.076 177.226 177.300 0.003 0.000 1.215 70 P CA 0.086 63.029 63.100 -0.262 0.000 0.780 70 P CB 0.520 31.976 31.700 -0.407 0.000 0.898 71 M N 1.162 120.781 119.600 0.032 0.000 3.124 71 M HA 0.240 4.720 4.480 -0.000 0.000 0.298 71 M C -0.366 175.968 176.300 0.057 0.000 1.403 71 M CA -0.069 55.298 55.300 0.110 0.000 0.651 71 M CB -0.063 32.585 32.600 0.080 0.000 1.412 71 M HN 0.334 nan 8.290 nan 0.000 0.477 72 E N 0.352 120.603 120.200 0.085 0.000 2.250 72 E HA 0.225 4.575 4.350 -0.000 0.000 0.269 72 E C 0.739 177.364 176.600 0.042 0.000 1.018 72 E CA -0.599 55.836 56.400 0.057 0.000 0.873 72 E CB 1.634 31.390 29.700 0.093 0.000 1.134 72 E HN 0.170 nan 8.360 nan 0.000 0.403 73 E N 1.336 121.521 120.200 -0.025 0.000 2.086 73 E HA -0.278 4.072 4.350 -0.000 0.000 0.200 73 E C 1.616 178.270 176.600 0.091 0.000 1.012 73 E CA 2.073 58.433 56.400 -0.067 0.000 0.812 73 E CB -0.243 29.441 29.700 -0.027 0.000 0.743 73 E HN 0.525 nan 8.360 nan 0.000 0.453 74 K N 0.684 121.188 120.400 0.172 0.000 2.397 74 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 74 K C 0.201 177.007 176.600 0.344 0.000 1.022 74 K CA 0.325 56.752 56.287 0.233 0.000 1.141 74 K CB -0.213 32.369 32.500 0.136 0.000 0.857 74 K HN 0.359 nan 8.250 nan 0.000 0.514 75 H N -0.538 118.713 119.070 0.302 0.000 3.287 75 H HA 0.422 4.978 4.556 -0.000 0.000 0.329 75 H C -1.898 173.695 175.328 0.443 0.000 1.130 75 H CA -0.842 55.381 56.048 0.291 0.000 1.593 75 H CB 0.583 30.454 29.762 0.183 0.000 1.916 75 H HN 0.340 nan 8.280 nan 0.000 0.503 76 Y N 2.589 122.985 120.300 0.160 0.000 2.689 76 Y HA 0.438 4.988 4.550 -0.000 0.000 0.333 76 Y C -1.849 174.028 175.900 -0.039 0.000 1.208 76 Y CA -1.758 56.372 58.100 0.050 0.000 1.055 76 Y CB 0.650 39.147 38.460 0.060 0.000 1.304 76 Y HN 0.185 nan 8.280 nan 0.000 0.455 77 I N 3.378 123.858 120.570 -0.151 0.000 2.322 77 I HA 0.161 4.331 4.170 -0.000 0.000 0.292 77 I C 0.907 176.925 176.117 -0.165 0.000 1.060 77 I CA 0.144 61.263 61.300 -0.301 0.000 1.309 77 I CB 0.995 38.847 38.000 -0.247 0.000 1.415 77 I HN 0.872 nan 8.210 nan 0.000 0.492 78 Q N 5.145 124.751 119.800 -0.324 0.000 2.167 78 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 78 Q C -0.452 175.786 176.000 0.397 0.000 0.970 78 Q CA 1.439 57.239 55.803 -0.005 0.000 0.855 78 Q CB 0.213 28.954 28.738 0.005 0.000 0.911 78 Q HN 0.791 nan 8.270 nan 0.000 0.438 79 W N -1.604 119.793 121.300 0.161 0.000 3.057 79 W HA 0.608 5.268 4.660 -0.000 0.000 0.328 79 W C -2.095 174.467 176.519 0.070 0.000 1.232 79 W CA -0.954 56.433 57.345 0.070 0.000 1.187 79 W CB 0.389 29.761 29.460 -0.146 0.000 1.417 79 W HN -0.290 nan 8.180 nan 0.000 0.569 80 I N 2.161 122.943 120.570 0.353 0.000 2.498 80 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 80 I C -0.595 175.776 176.117 0.424 0.000 1.032 80 I CA -0.954 60.546 61.300 0.333 0.000 1.073 80 I CB 2.106 40.291 38.000 0.308 0.000 1.251 80 I HN 0.616 nan 8.210 nan 0.000 0.426 81 E N 6.173 126.555 120.200 0.303 0.000 2.266 81 E HA 0.544 4.894 4.350 -0.000 0.000 0.268 81 E C -1.965 174.533 176.600 -0.170 0.000 0.879 81 E CA -0.835 55.617 56.400 0.086 0.000 0.762 81 E CB 2.666 32.462 29.700 0.160 0.000 1.199 81 E HN 0.409 nan 8.360 nan 0.000 0.422 82 L N 5.316 126.234 121.223 -0.508 0.000 2.333 82 L HA 0.474 4.814 4.340 -0.000 0.000 0.280 82 L C -1.658 174.976 176.870 -0.394 0.000 1.004 82 L CA -0.491 54.004 54.840 -0.575 0.000 0.820 82 L CB 1.319 42.738 42.059 -1.067 0.000 1.247 82 L HN 0.577 nan 8.230 nan 0.000 0.416 83 L N 5.337 126.390 121.223 -0.283 0.000 2.322 83 L HA 0.915 5.255 4.340 -0.000 0.000 0.281 83 L C -0.405 176.327 176.870 -0.231 0.000 1.014 83 L CA -0.700 54.008 54.840 -0.220 0.000 0.815 83 L CB 1.730 43.709 42.059 -0.134 0.000 1.247 83 L HN 0.784 nan 8.230 nan 0.000 0.421 84 A N 2.254 124.939 122.820 -0.225 0.000 2.509 84 A HA 0.564 4.884 4.320 -0.000 0.000 0.282 84 A C -0.432 177.070 177.584 -0.137 0.000 1.054 84 A CA -0.491 51.437 52.037 -0.183 0.000 0.820 84 A CB 0.892 19.767 19.000 -0.208 0.000 1.333 84 A HN 0.825 nan 8.150 nan 0.000 0.409 85 D N 1.109 121.454 120.400 -0.092 0.000 4.134 85 D HA -0.191 4.449 4.640 -0.000 0.000 0.141 85 D C -0.007 176.257 176.300 -0.060 0.000 0.779 85 D CA 1.965 55.927 54.000 -0.062 0.000 1.126 85 D CB -0.413 40.357 40.800 -0.051 0.000 0.523 85 D HN 0.609 nan 8.370 nan 0.000 0.513 86 D N 1.690 122.059 120.400 -0.051 0.000 2.463 86 D HA 0.198 4.838 4.640 -0.000 0.000 0.224 86 D C -0.239 176.038 176.300 -0.039 0.000 1.174 86 D CA 0.163 54.142 54.000 -0.035 0.000 0.829 86 D CB 0.217 41.009 40.800 -0.013 0.000 0.993 86 D HN 0.150 nan 8.370 nan 0.000 0.497 87 K N -0.066 120.276 120.400 -0.096 0.000 2.164 87 K HA 0.498 4.818 4.320 -0.000 0.000 0.258 87 K C -0.737 175.761 176.600 -0.170 0.000 0.951 87 K CA -0.577 55.626 56.287 -0.140 0.000 0.844 87 K CB 2.642 34.926 32.500 -0.360 0.000 1.099 87 K HN -0.104 nan 8.250 nan 0.000 0.435 88 C N 4.667 123.947 119.300 -0.034 0.000 2.949 88 C HA 0.402 4.862 4.460 -0.000 0.000 0.306 88 C C -1.452 173.659 174.990 0.202 0.000 1.045 88 C CA -0.683 58.330 59.018 -0.007 0.000 1.414 88 C CB -0.734 27.008 27.740 0.004 0.000 1.854 88 C HN 0.643 nan 8.230 nan 0.000 0.487 89 Y N 3.289 123.497 120.300 -0.152 0.000 2.341 89 Y HA 0.528 5.078 4.550 -0.000 0.000 0.340 89 Y C 0.941 176.776 175.900 -0.110 0.000 0.997 89 Y CA -0.576 57.462 58.100 -0.104 0.000 1.149 89 Y CB 1.454 39.862 38.460 -0.086 0.000 1.171 89 Y HN 0.517 nan 8.280 nan 0.000 0.494 90 T N 3.745 118.371 114.554 0.120 0.000 2.829 90 T HA 0.383 4.733 4.350 -0.000 0.000 0.280 90 T C -0.687 174.039 174.700 0.043 0.000 0.999 90 T CA -0.828 61.264 62.100 -0.012 0.000 0.983 90 T CB 1.658 70.302 68.868 -0.373 0.000 0.968 90 T HN 0.388 nan 8.240 nan 0.000 0.446 91 Q N 2.529 122.397 119.800 0.115 0.000 2.339 91 Q HA 0.519 4.859 4.340 -0.000 0.000 0.268 91 Q C -1.682 174.353 176.000 0.057 0.000 1.027 91 Q CA -0.508 55.357 55.803 0.104 0.000 0.759 91 Q CB 0.243 29.050 28.738 0.115 0.000 1.244 91 Q HN 0.500 nan 8.270 nan 0.000 0.464 92 F N 3.220 123.305 119.950 0.226 0.000 2.389 92 F HA 0.456 4.983 4.527 -0.000 0.000 0.337 92 F C 0.136 176.068 175.800 0.220 0.000 1.112 92 F CA -0.177 57.983 58.000 0.268 0.000 1.192 92 F CB 0.643 39.762 39.000 0.198 0.000 1.185 92 F HN 0.434 nan 8.300 nan 0.000 0.552 93 L N 1.837 123.333 121.223 0.455 0.000 2.256 93 L HA 0.649 4.989 4.340 -0.000 0.000 0.261 93 L C -0.730 176.346 176.870 0.343 0.000 1.022 93 L CA -1.168 53.864 54.840 0.320 0.000 0.828 93 L CB 2.236 44.453 42.059 0.263 0.000 1.374 93 L HN 0.488 nan 8.230 nan 0.000 0.436 94 K N 0.179 120.707 120.400 0.212 0.000 2.482 94 K HA 0.491 4.810 4.320 -0.000 0.000 0.257 94 K C -2.715 173.849 176.600 -0.060 0.000 0.969 94 K CA -1.877 54.450 56.287 0.067 0.000 0.842 94 K CB 2.081 34.596 32.500 0.026 0.000 1.359 94 K HN 0.160 nan 8.250 nan 0.000 0.441 95 P HA -0.032 nan 4.420 nan 0.000 0.266 95 P C 0.547 177.788 177.300 -0.098 0.000 1.195 95 P CA 1.050 63.992 63.100 -0.262 0.000 0.768 95 P CB 0.513 31.981 31.700 -0.386 0.000 0.838 96 G N 1.094 109.869 108.800 -0.042 0.000 2.258 96 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.233 96 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.233 96 G C 0.139 175.039 174.900 -0.001 0.000 1.006 96 G CA -0.307 44.781 45.100 -0.021 0.000 0.620 96 G HN 0.572 nan 8.290 nan 0.000 0.511 97 Q N 0.479 120.288 119.800 0.015 0.000 2.249 97 Q HA 0.681 5.021 4.340 -0.000 0.000 0.226 97 Q C 0.432 176.451 176.000 0.031 0.000 0.983 97 Q CA -0.112 55.707 55.803 0.027 0.000 0.930 97 Q CB 1.157 29.924 28.738 0.048 0.000 1.193 97 Q HN 0.762 nan 8.270 nan 0.000 0.508 98 A N 2.278 125.112 122.820 0.024 0.000 2.363 98 A HA 0.296 4.616 4.320 -0.000 0.000 0.270 98 A C -2.023 175.577 177.584 0.027 0.000 1.121 98 A CA -1.416 50.632 52.037 0.018 0.000 0.800 98 A CB -0.134 18.870 19.000 0.007 0.000 1.052 98 A HN 0.458 nan 8.150 nan 0.000 0.493 99 P HA 0.087 nan 4.420 nan 0.000 0.235 99 P C -0.665 176.642 177.300 0.011 0.000 1.765 99 P CA 0.479 63.590 63.100 0.019 0.000 1.034 99 P CB -0.520 31.184 31.700 0.007 0.000 1.984 100 E N 1.057 121.267 120.200 0.018 0.000 2.430 100 E HA 0.762 5.112 4.350 -0.000 0.000 0.279 100 E C -2.052 174.539 176.600 -0.014 0.000 1.003 100 E CA -1.329 55.078 56.400 0.012 0.000 0.801 100 E CB 1.841 31.543 29.700 0.003 0.000 1.313 100 E HN 0.070 nan 8.360 nan 0.000 0.459 101 A N 0.868 123.657 122.820 -0.052 0.000 2.594 101 A HA 0.603 4.923 4.320 -0.000 0.000 0.295 101 A C -1.515 175.851 177.584 -0.363 0.000 1.071 101 A CA -0.657 51.237 52.037 -0.238 0.000 0.685 101 A CB 1.984 20.811 19.000 -0.289 0.000 1.285 101 A HN 0.339 nan 8.150 nan 0.000 0.405 102 V N 1.172 120.779 119.914 -0.512 0.000 2.495 102 V HA 0.660 4.780 4.120 -0.000 0.000 0.298 102 V C -1.369 174.417 176.094 -0.514 0.000 1.031 102 V CA -0.277 61.818 62.300 -0.341 0.000 0.871 102 V CB 1.086 32.825 31.823 -0.141 0.000 0.988 102 V HN 0.666 nan 8.190 nan 0.000 0.432 103 F N 4.291 124.331 119.950 0.149 0.000 2.507 103 F HA 0.569 5.096 4.527 -0.000 0.000 0.328 103 F C -0.087 175.826 175.800 0.187 0.000 1.136 103 F CA -0.672 57.449 58.000 0.203 0.000 0.930 103 F CB 1.593 40.747 39.000 0.257 0.000 1.166 103 F HN 0.188 nan 8.300 nan 0.000 0.436 104 L N 5.669 127.086 121.223 0.322 0.000 2.261 104 L HA 0.597 4.936 4.340 -0.000 0.000 0.289 104 L C -0.373 176.661 176.870 0.273 0.000 1.059 104 L CA -0.176 54.793 54.840 0.215 0.000 0.816 104 L CB 0.864 43.003 42.059 0.133 0.000 1.191 104 L HN 0.665 nan 8.230 nan 0.000 0.431 105 I N 1.113 121.809 120.570 0.210 0.000 2.984 105 I HA 0.179 4.349 4.170 -0.000 0.000 0.303 105 I C -1.099 175.081 176.117 0.106 0.000 1.381 105 I CA -0.308 61.098 61.300 0.176 0.000 0.988 105 I CB 2.857 40.941 38.000 0.140 0.000 1.307 105 I HN 0.223 nan 8.210 nan 0.000 0.460 106 E N 4.265 124.512 120.200 0.078 0.000 2.173 106 E HA 0.770 5.120 4.350 -0.000 0.000 0.249 106 E C -0.887 175.750 176.600 0.062 0.000 0.923 106 E CA -0.322 56.111 56.400 0.055 0.000 0.754 106 E CB 1.437 31.159 29.700 0.037 0.000 1.177 106 E HN 0.695 nan 8.360 nan 0.000 0.430 107 A N 1.128 124.017 122.820 0.114 0.000 2.488 107 A HA 0.765 5.085 4.320 -0.000 0.000 0.295 107 A C 0.780 178.468 177.584 0.173 0.000 1.045 107 A CA -0.022 52.076 52.037 0.101 0.000 0.703 107 A CB 1.371 20.401 19.000 0.050 0.000 1.271 107 A HN 0.645 nan 8.150 nan 0.000 0.400 108 A N 1.814 124.695 122.820 0.103 0.000 1.897 108 A HA 0.458 4.778 4.320 -0.000 0.000 0.215 108 A C 1.461 179.107 177.584 0.104 0.000 1.181 108 A CA 2.078 54.185 52.037 0.115 0.000 0.620 108 A CB -0.371 18.665 19.000 0.059 0.000 0.821 108 A HN 1.779 nan 8.150 nan 0.000 0.443 109 K N 0.404 120.820 120.400 0.027 0.000 2.307 109 K HA 0.640 4.960 4.320 -0.000 0.000 0.263 109 K C -0.568 175.965 176.600 -0.112 0.000 0.973 109 K CA -0.098 56.166 56.287 -0.037 0.000 0.846 109 K CB 0.605 33.086 32.500 -0.033 0.000 1.100 109 K HN 1.291 nan 8.250 nan 0.000 0.438 110 V N -1.676 118.109 119.914 -0.216 0.000 3.040 110 V HA 0.887 5.007 4.120 -0.000 0.000 0.312 110 V C -0.672 175.273 176.094 -0.248 0.000 1.115 110 V CA -0.954 61.168 62.300 -0.297 0.000 0.998 110 V CB 1.892 33.379 31.823 -0.560 0.000 1.042 110 V HN 0.463 nan 8.190 nan 0.000 0.433 111 V N 2.011 121.795 119.914 -0.215 0.000 2.540 111 V HA 0.880 5.000 4.120 -0.000 0.000 0.302 111 V C 0.391 176.390 176.094 -0.158 0.000 1.035 111 V CA 0.081 62.288 62.300 -0.155 0.000 0.873 111 V CB 1.546 33.301 31.823 -0.114 0.000 0.992 111 V HN 1.448 nan 8.190 nan 0.000 0.428 112 A N 6.062 128.816 122.820 -0.110 0.000 2.330 112 A HA 0.914 5.234 4.320 -0.000 0.000 0.327 112 A C -0.244 177.341 177.584 0.002 0.000 1.155 112 A CA -0.693 51.307 52.037 -0.063 0.000 0.803 112 A CB 1.012 19.998 19.000 -0.023 0.000 1.208 112 A HN 0.825 nan 8.150 nan 0.000 0.477 113 R N 0.819 121.353 120.500 0.058 0.000 2.795 113 R HA 0.630 4.970 4.340 -0.000 0.000 0.275 113 R C -1.278 175.144 176.300 0.202 0.000 0.981 113 R CA -0.697 55.479 56.100 0.126 0.000 0.917 113 R CB 2.309 32.714 30.300 0.176 0.000 1.202 113 R HN 0.925 nan 8.270 nan 0.000 0.469 114 E N 0.600 120.928 120.200 0.212 0.000 2.390 114 E HA 0.314 4.664 4.350 -0.000 0.000 0.277 114 E C -1.846 174.787 176.600 0.054 0.000 0.939 114 E CA -0.897 55.545 56.400 0.070 0.000 0.769 114 E CB 1.525 31.235 29.700 0.017 0.000 1.251 114 E HN 0.535 nan 8.360 nan 0.000 0.450 115 Y N 1.237 121.204 120.300 -0.555 0.000 2.361 115 Y HA 0.509 5.059 4.550 -0.000 0.000 0.337 115 Y C -1.303 174.280 175.900 -0.529 0.000 0.965 115 Y CA -1.355 56.381 58.100 -0.607 0.000 1.091 115 Y CB 1.524 39.162 38.460 -1.371 0.000 1.182 115 Y HN 1.023 nan 8.280 nan 0.000 0.450 116 C N 7.869 126.749 119.300 -0.701 0.000 2.330 116 C HA 0.255 4.715 4.460 -0.000 0.000 0.344 116 C C 1.460 176.114 174.990 -0.561 0.000 1.273 116 C CA -0.281 58.465 59.018 -0.453 0.000 1.879 116 C CB -0.226 27.491 27.740 -0.039 0.000 2.376 116 C HN 1.058 nan 8.230 nan 0.000 0.534 117 N N 4.699 123.226 118.700 -0.288 0.000 2.272 117 N HA -0.168 4.572 4.740 -0.000 0.000 0.185 117 N C 1.086 176.539 175.510 -0.095 0.000 1.014 117 N CA 1.767 54.757 53.050 -0.101 0.000 0.870 117 N CB -0.048 38.384 38.487 -0.092 0.000 0.975 117 N HN 0.720 nan 8.380 nan 0.000 0.433 118 I N 0.338 120.835 120.570 -0.122 0.000 2.947 118 I HA -0.008 4.162 4.170 -0.000 0.000 0.263 118 I C 0.929 176.779 176.117 -0.446 0.000 1.130 118 I CA 0.710 61.819 61.300 -0.317 0.000 1.448 118 I CB -1.115 36.531 38.000 -0.589 0.000 1.222 118 I HN 0.110 nan 8.210 nan 0.000 0.453 119 H N 0.830 119.882 119.070 -0.029 0.000 2.529 119 H HA 0.458 5.013 4.556 -0.000 0.000 0.277 119 H C 1.212 176.544 175.328 0.007 0.000 1.004 119 H CA 0.513 56.534 56.048 -0.046 0.000 1.167 119 H CB 0.013 29.623 29.762 -0.253 0.000 1.445 119 H HN 0.401 nan 8.280 nan 0.000 0.554 120 G N 0.284 108.934 108.800 -0.250 0.000 2.593 120 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.237 120 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.237 120 G C -0.680 174.043 174.900 -0.294 0.000 1.312 120 G CA -0.435 44.420 45.100 -0.408 0.000 0.896 120 G HN 0.579 nan 8.290 nan 0.000 0.574 121 H N -0.554 118.397 119.070 -0.197 0.000 2.580 121 H HA 0.508 5.064 4.556 -0.000 0.000 0.322 121 H C -0.661 174.425 175.328 -0.404 0.000 1.082 121 H CA -0.529 55.483 56.048 -0.060 0.000 1.383 121 H CB 0.546 30.339 29.762 0.051 0.000 1.450 121 H HN 0.467 nan 8.280 nan 0.000 0.505 122 W N 4.072 125.383 121.300 0.018 0.000 3.032 122 W HA 0.329 4.989 4.660 0.000 0.000 0.335 122 W C -1.066 175.382 176.519 -0.119 0.000 1.154 122 W CA -0.773 56.529 57.345 -0.073 0.000 1.204 122 W CB 1.520 30.974 29.460 -0.010 0.000 1.416 122 W HN 0.537 nan 8.180 nan 0.000 0.521 123 K N 0.937 121.385 120.400 0.080 0.000 2.536 123 K HA 1.002 5.322 4.320 -0.000 0.000 0.269 123 K C -1.333 175.290 176.600 0.039 0.000 0.965 123 K CA -1.107 55.186 56.287 0.010 0.000 0.860 123 K CB 2.311 34.743 32.500 -0.113 0.000 1.423 123 K HN 0.548 nan 8.250 nan 0.000 0.438 124 A N 0.823 123.649 122.820 0.010 0.000 2.609 124 A HA 0.669 4.989 4.320 -0.000 0.000 0.291 124 A C -1.797 175.766 177.584 -0.035 0.000 1.096 124 A CA -0.745 51.294 52.037 0.004 0.000 0.684 124 A CB 1.656 20.670 19.000 0.023 0.000 1.282 124 A HN 0.935 nan 8.150 nan 0.000 0.412 125 E N 0.483 120.660 120.200 -0.039 0.000 2.413 125 E HA 0.556 4.906 4.350 -0.000 0.000 0.277 125 E C -1.135 175.432 176.600 -0.056 0.000 0.958 125 E CA -0.993 55.367 56.400 -0.068 0.000 0.779 125 E CB 1.523 31.183 29.700 -0.066 0.000 1.278 125 E HN 0.693 nan 8.360 nan 0.000 0.456 126 N N 0.000 118.652 118.700 -0.079 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 38.461 38.487 -0.043 0.000 1.341 126 N HN 0.000 nan 8.380 nan 0.000 0.667