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 3rub_1_S DATA FIRST_RESID 1 DATA SEQUENCE MQVWPPINKK KYETLSYLPD LSQEQLLSEV EYLLKNGWVP CLEFETEHGF DATA SEQUENCE VYRENNKSPG YYDGRYWTMW KLPMFGCTDA TQVLAEVEEA KKAYPQAWIR DATA SEQUENCE IIGFDNVRQV QCISFIAYKP EGY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 Q N 2.151 121.986 119.800 0.059 0.000 2.301 2 Q HA 0.778 5.118 4.340 -0.000 0.000 0.267 2 Q C -1.151 174.911 176.000 0.104 0.000 1.035 2 Q CA -1.007 54.842 55.803 0.076 0.000 0.856 2 Q CB 3.205 31.997 28.738 0.089 0.000 1.337 2 Q HN 0.559 nan 8.270 nan 0.000 0.450 3 V N 1.455 121.426 119.914 0.095 0.000 2.370 3 V HA 0.188 4.308 4.120 -0.000 0.000 0.279 3 V C -0.697 175.488 176.094 0.153 0.000 1.029 3 V CA -0.792 61.575 62.300 0.110 0.000 0.870 3 V CB 0.739 32.594 31.823 0.053 0.000 0.984 3 V HN 0.704 nan 8.190 nan 0.000 0.451 4 W N 7.627 128.933 121.300 0.010 0.000 2.368 4 W HA 0.245 4.905 4.660 -0.000 0.000 0.316 4 W C -2.270 174.252 176.519 0.005 0.000 1.375 4 W CA -1.703 55.651 57.345 0.015 0.000 1.261 4 W CB 1.194 30.670 29.460 0.028 0.000 1.298 4 W HN 0.430 nan 8.180 nan 0.000 0.539 5 P HA 0.010 nan 4.420 nan 0.000 0.264 5 P C -1.801 175.293 177.300 -0.344 0.000 1.193 5 P CA -0.612 62.245 63.100 -0.405 0.000 0.763 5 P CB 0.340 31.761 31.700 -0.466 0.000 0.810 6 P HA 0.070 nan 4.420 nan 0.000 0.245 6 P C 0.188 177.427 177.300 -0.102 0.000 1.206 6 P CA 0.564 63.614 63.100 -0.082 0.000 0.781 6 P CB 0.244 31.923 31.700 -0.035 0.000 0.994 7 I N -5.378 115.109 120.570 -0.138 0.000 2.846 7 I HA 0.509 4.679 4.170 -0.000 0.000 0.307 7 I C -0.197 175.821 176.117 -0.166 0.000 1.053 7 I CA -1.163 60.061 61.300 -0.127 0.000 1.050 7 I CB 1.243 39.183 38.000 -0.100 0.000 1.239 7 I HN -0.376 nan 8.210 nan 0.000 0.439 8 N N 1.193 119.809 118.700 -0.140 0.000 2.708 8 N HA -0.176 4.564 4.740 -0.000 0.000 0.251 8 N C -0.388 175.036 175.510 -0.143 0.000 1.123 8 N CA 1.024 53.993 53.050 -0.136 0.000 0.739 8 N CB -0.774 37.628 38.487 -0.142 0.000 1.113 8 N HN 0.618 nan 8.380 nan 0.000 0.561 9 K N 0.092 120.391 120.400 -0.168 0.000 2.861 9 K HA 0.143 4.463 4.320 -0.000 0.000 0.210 9 K C -0.088 176.434 176.600 -0.130 0.000 1.112 9 K CA -0.290 55.895 56.287 -0.170 0.000 1.076 9 K CB 0.574 32.900 32.500 -0.291 0.000 0.853 9 K HN 0.112 nan 8.250 nan 0.000 0.463 10 K N 1.595 121.926 120.400 -0.114 0.000 2.436 10 K HA 0.078 4.398 4.320 -0.000 0.000 0.275 10 K C 0.473 176.915 176.600 -0.264 0.000 0.999 10 K CA 0.289 56.413 56.287 -0.272 0.000 0.980 10 K CB 0.690 32.983 32.500 -0.345 0.000 0.919 10 K HN -0.088 nan 8.250 nan 0.000 0.484 11 K N 1.674 121.825 120.400 -0.415 0.000 2.313 11 K HA 0.348 4.668 4.320 -0.000 0.000 0.235 11 K C -0.083 176.073 176.600 -0.741 0.000 1.035 11 K CA -0.648 55.398 56.287 -0.401 0.000 0.868 11 K CB 0.733 33.165 32.500 -0.113 0.000 1.232 11 K HN 0.465 nan 8.250 nan 0.000 0.459 12 Y N 0.343 120.748 120.300 0.176 0.000 2.712 12 Y HA 0.170 4.720 4.550 -0.000 0.000 0.250 12 Y C -0.019 175.921 175.900 0.067 0.000 1.101 12 Y CA -0.457 57.711 58.100 0.114 0.000 1.118 12 Y CB 0.538 39.072 38.460 0.123 0.000 1.203 12 Y HN 0.516 nan 8.280 nan 0.000 0.587 13 E N -1.115 119.172 120.200 0.144 0.000 3.545 13 E HA -0.171 4.179 4.350 -0.000 0.000 0.217 13 E C -0.258 176.440 176.600 0.162 0.000 1.410 13 E CA 0.954 57.420 56.400 0.109 0.000 2.126 13 E CB -1.003 28.706 29.700 0.015 0.000 2.100 13 E HN 0.276 nan 8.360 nan 0.000 0.518 14 T N 1.972 116.596 114.554 0.117 0.000 2.765 14 T HA 0.164 4.514 4.350 -0.000 0.000 0.275 14 T C 1.490 176.293 174.700 0.171 0.000 1.007 14 T CA 1.381 63.556 62.100 0.124 0.000 1.175 14 T CB -0.344 68.585 68.868 0.102 0.000 0.993 14 T HN 0.459 nan 8.240 nan 0.000 0.510 15 L N 1.182 122.489 121.223 0.141 0.000 5.044 15 L HA -0.260 4.080 4.340 -0.000 0.000 0.412 15 L C 1.945 178.934 176.870 0.198 0.000 0.971 15 L CA 0.956 55.874 54.840 0.129 0.000 1.411 15 L CB -2.335 39.761 42.059 0.062 0.000 1.884 15 L HN 0.817 nan 8.230 nan 0.000 0.631 16 S N -1.599 114.264 115.700 0.271 0.000 2.607 16 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 16 S C 1.162 175.874 174.600 0.186 0.000 0.969 16 S CA 0.661 59.024 58.200 0.272 0.000 0.927 16 S CB -0.205 63.202 63.200 0.345 0.000 0.772 16 S HN 0.567 nan 8.310 nan 0.000 0.533 17 Y N 1.202 121.576 120.300 0.123 0.000 2.457 17 Y HA 0.496 5.046 4.550 -0.000 0.000 0.263 17 Y C 0.856 176.815 175.900 0.098 0.000 1.164 17 Y CA -0.576 57.593 58.100 0.116 0.000 1.274 17 Y CB 0.118 38.610 38.460 0.053 0.000 1.097 17 Y HN 0.228 nan 8.280 nan 0.000 0.523 18 L N 0.631 121.972 121.223 0.196 0.000 2.416 18 L HA 0.363 4.703 4.340 -0.000 0.000 0.262 18 L C -2.020 174.914 176.870 0.106 0.000 1.093 18 L CA -2.197 52.718 54.840 0.124 0.000 0.801 18 L CB 0.281 42.389 42.059 0.081 0.000 1.191 18 L HN -0.133 nan 8.230 nan 0.000 0.459 19 P HA 0.024 nan 4.420 nan 0.000 0.269 19 P C -1.216 176.122 177.300 0.064 0.000 1.209 19 P CA -0.384 62.756 63.100 0.068 0.000 0.776 19 P CB 0.266 31.997 31.700 0.053 0.000 0.876 20 D N 1.809 122.246 120.400 0.062 0.000 2.586 20 D HA -0.058 4.582 4.640 -0.000 0.000 0.234 20 D C 0.519 176.851 176.300 0.053 0.000 1.132 20 D CA 0.605 54.643 54.000 0.062 0.000 0.860 20 D CB 0.285 41.114 40.800 0.049 0.000 1.159 20 D HN 0.251 nan 8.370 nan 0.000 0.490 21 L N 1.944 123.203 121.223 0.060 0.000 2.514 21 L HA -0.044 4.296 4.340 -0.000 0.000 0.280 21 L C 1.348 178.246 176.870 0.046 0.000 1.223 21 L CA 0.167 55.033 54.840 0.042 0.000 0.864 21 L CB 0.156 42.240 42.059 0.042 0.000 1.118 21 L HN 0.426 nan 8.230 nan 0.000 0.494 22 S N 1.640 117.359 115.700 0.031 0.000 2.652 22 S HA 0.121 4.591 4.470 -0.000 0.000 0.270 22 S C 0.622 175.243 174.600 0.036 0.000 1.243 22 S CA -0.711 57.508 58.200 0.031 0.000 0.999 22 S CB 1.741 64.954 63.200 0.021 0.000 0.973 22 S HN 0.625 nan 8.310 nan 0.000 0.544 23 Q N 0.723 120.545 119.800 0.036 0.000 2.133 23 Q HA -0.219 4.121 4.340 -0.000 0.000 0.208 23 Q C 1.686 177.707 176.000 0.034 0.000 0.991 23 Q CA 2.517 58.343 55.803 0.039 0.000 0.867 23 Q CB -0.409 28.347 28.738 0.031 0.000 0.911 23 Q HN 0.905 nan 8.270 nan 0.000 0.417 24 E N -0.513 119.701 120.200 0.024 0.000 2.072 24 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 24 E C 2.012 178.618 176.600 0.010 0.000 0.982 24 E CA 1.182 57.592 56.400 0.017 0.000 0.803 24 E CB -0.117 29.589 29.700 0.011 0.000 0.755 24 E HN 0.413 nan 8.360 nan 0.000 0.453 25 Q N 0.041 119.843 119.800 0.003 0.000 2.050 25 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 25 Q C 2.035 178.016 176.000 -0.031 0.000 0.980 25 Q CA 0.910 56.700 55.803 -0.022 0.000 0.840 25 Q CB -0.152 28.573 28.738 -0.021 0.000 0.898 25 Q HN 0.164 nan 8.270 nan 0.000 0.424 26 L N 0.508 121.741 121.223 0.016 0.000 1.990 26 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 26 L C 2.135 179.054 176.870 0.082 0.000 1.072 26 L CA 1.619 56.504 54.840 0.075 0.000 0.755 26 L CB -0.761 41.366 42.059 0.114 0.000 0.889 26 L HN 0.260 nan 8.230 nan 0.000 0.432 27 L N -1.693 119.568 121.223 0.063 0.000 2.079 27 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 27 L C 2.492 179.395 176.870 0.054 0.000 1.081 27 L CA 1.362 56.241 54.840 0.065 0.000 0.752 27 L CB -0.204 41.883 42.059 0.047 0.000 0.896 27 L HN 0.242 nan 8.230 nan 0.000 0.433 28 S N -0.680 115.032 115.700 0.020 0.000 2.368 28 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 28 S C 1.786 176.398 174.600 0.021 0.000 1.030 28 S CA 1.179 59.384 58.200 0.009 0.000 0.999 28 S CB -0.183 63.003 63.200 -0.024 0.000 0.844 28 S HN 0.449 nan 8.310 nan 0.000 0.459 29 E N 0.949 121.123 120.200 -0.043 0.000 2.051 29 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 29 E C 2.314 179.018 176.600 0.173 0.000 0.991 29 E CA 0.909 57.258 56.400 -0.085 0.000 0.799 29 E CB -0.812 28.564 29.700 -0.540 0.000 0.748 29 E HN 0.348 nan 8.360 nan 0.000 0.449 30 V N 1.687 121.731 119.914 0.218 0.000 2.324 30 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 30 V C 2.273 178.470 176.094 0.171 0.000 1.060 30 V CA 2.056 64.504 62.300 0.246 0.000 1.042 30 V CB -0.543 31.399 31.823 0.197 0.000 0.650 30 V HN 0.261 nan 8.190 nan 0.000 0.450 31 E N -1.163 119.111 120.200 0.124 0.000 2.110 31 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 31 E C 2.082 178.727 176.600 0.075 0.000 0.988 31 E CA 1.528 57.975 56.400 0.079 0.000 0.804 31 E CB -0.244 29.491 29.700 0.058 0.000 0.745 31 E HN 0.765 nan 8.360 nan 0.000 0.458 32 Y N 1.190 121.480 120.300 -0.018 0.000 2.128 32 Y HA -0.276 4.274 4.550 -0.000 0.000 0.284 32 Y C 1.894 177.717 175.900 -0.128 0.000 1.154 32 Y CA 1.303 59.365 58.100 -0.063 0.000 1.149 32 Y CB -0.272 38.176 38.460 -0.021 0.000 0.976 32 Y HN -0.035 nan 8.280 nan 0.000 0.505 33 L N 0.077 121.338 121.223 0.063 0.000 1.990 33 L HA -0.302 4.038 4.340 -0.000 0.000 0.213 33 L C 2.552 179.289 176.870 -0.222 0.000 1.072 33 L CA 1.815 56.682 54.840 0.045 0.000 0.755 33 L CB -1.204 41.042 42.059 0.312 0.000 0.889 33 L HN 0.323 nan 8.230 nan 0.000 0.432 34 L N -0.630 120.543 121.223 -0.084 0.000 2.017 34 L HA -0.274 4.066 4.340 -0.000 0.000 0.208 34 L C 2.625 179.364 176.870 -0.218 0.000 1.073 34 L CA 1.709 56.488 54.840 -0.100 0.000 0.745 34 L CB -0.650 41.398 42.059 -0.018 0.000 0.894 34 L HN 0.374 nan 8.230 nan 0.000 0.432 35 K N 0.800 121.046 120.400 -0.257 0.000 2.103 35 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 35 K C 1.400 177.743 176.600 -0.428 0.000 1.048 35 K CA 2.169 58.288 56.287 -0.281 0.000 0.930 35 K CB -0.087 32.274 32.500 -0.231 0.000 0.716 35 K HN 0.322 nan 8.250 nan 0.000 0.444 36 N N -0.397 117.842 118.700 -0.769 0.000 2.398 36 N HA 0.092 4.832 4.740 -0.000 0.000 0.188 36 N C 0.171 175.159 175.510 -0.870 0.000 1.122 36 N CA 0.757 53.193 53.050 -1.024 0.000 0.866 36 N CB 0.925 38.157 38.487 -2.091 0.000 0.970 36 N HN 0.430 nan 8.380 nan 0.000 0.462 37 G N -0.022 108.431 108.800 -0.578 0.000 2.256 37 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.272 37 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.272 37 G C -0.666 174.205 174.900 -0.048 0.000 1.076 37 G CA -0.398 44.559 45.100 -0.238 0.000 0.882 37 G HN 0.143 nan 8.290 nan 0.000 0.497 38 W N -1.053 120.234 121.300 -0.020 0.000 2.436 38 W HA 0.631 5.291 4.660 0.000 0.000 0.347 38 W C 0.389 176.914 176.519 0.010 0.000 1.136 38 W CA -1.447 55.903 57.345 0.008 0.000 1.286 38 W CB 1.151 30.604 29.460 -0.011 0.000 1.253 38 W HN 0.145 nan 8.180 nan 0.000 0.617 39 V N 4.650 124.732 119.914 0.279 0.000 2.364 39 V HA 0.218 4.338 4.120 -0.000 0.000 0.272 39 V C -1.738 174.413 176.094 0.095 0.000 1.036 39 V CA -1.936 60.409 62.300 0.075 0.000 0.880 39 V CB 0.841 32.570 31.823 -0.157 0.000 0.991 39 V HN 0.212 nan 8.190 nan 0.000 0.460 40 P HA 0.361 nan 4.420 nan 0.000 0.276 40 P C -0.673 176.659 177.300 0.052 0.000 1.244 40 P CA -0.365 62.770 63.100 0.058 0.000 0.801 40 P CB 1.399 33.145 31.700 0.076 0.000 1.006 41 C N 2.530 121.856 119.300 0.043 0.000 3.113 41 C HA 0.533 4.993 4.460 -0.000 0.000 0.376 41 C C -1.278 173.769 174.990 0.095 0.000 1.077 41 C CA -0.480 58.608 59.018 0.117 0.000 1.253 41 C CB 0.182 28.063 27.740 0.235 0.000 1.637 41 C HN 0.403 nan 8.230 nan 0.000 0.535 42 L N 3.994 125.330 121.223 0.188 0.000 2.360 42 L HA 0.717 5.057 4.340 -0.000 0.000 0.271 42 L C 0.206 177.266 176.870 0.318 0.000 1.057 42 L CA 0.524 55.473 54.840 0.181 0.000 0.803 42 L CB 1.305 43.451 42.059 0.145 0.000 1.207 42 L HN 0.693 nan 8.230 nan 0.000 0.445 43 E N 1.360 121.765 120.200 0.340 0.000 2.331 43 E HA 0.582 4.932 4.350 -0.000 0.000 0.275 43 E C -1.660 175.330 176.600 0.649 0.000 0.895 43 E CA -0.583 56.109 56.400 0.487 0.000 0.753 43 E CB 2.702 32.628 29.700 0.377 0.000 1.216 43 E HN 0.329 nan 8.360 nan 0.000 0.434 44 F N -0.057 120.072 119.950 0.298 0.000 2.643 44 F HA 0.828 5.355 4.527 0.000 0.000 0.314 44 F C -1.207 174.467 175.800 -0.211 0.000 1.096 44 F CA -1.085 56.952 58.000 0.062 0.000 0.953 44 F CB 1.704 40.691 39.000 -0.020 0.000 1.345 44 F HN 0.297 nan 8.300 nan 0.000 0.468 45 E N -0.309 119.483 120.200 -0.680 0.000 2.335 45 E HA 0.454 4.804 4.350 -0.000 0.000 0.280 45 E C -0.570 175.815 176.600 -0.358 0.000 0.918 45 E CA -0.046 55.850 56.400 -0.841 0.000 0.765 45 E CB 1.978 30.624 29.700 -1.758 0.000 1.218 45 E HN 0.819 nan 8.360 nan 0.000 0.425 46 T N 0.070 114.477 114.554 -0.246 0.000 2.969 46 T HA 0.298 4.648 4.350 -0.000 0.000 0.250 46 T C 0.728 175.424 174.700 -0.007 0.000 1.021 46 T CA 0.348 62.404 62.100 -0.073 0.000 1.003 46 T CB 0.152 68.987 68.868 -0.054 0.000 1.040 46 T HN 0.369 nan 8.240 nan 0.000 0.492 47 E N 0.601 120.762 120.200 -0.066 0.000 2.121 47 E HA 0.184 4.534 4.350 -0.000 0.000 0.194 47 E C -0.129 176.318 176.600 -0.255 0.000 0.940 47 E CA 0.208 56.526 56.400 -0.137 0.000 0.884 47 E CB 0.241 29.831 29.700 -0.184 0.000 0.874 47 E HN 0.538 nan 8.360 nan 0.000 0.471 48 H N -0.151 118.845 119.070 -0.123 0.000 2.746 48 H HA 0.276 4.832 4.556 -0.000 0.000 0.269 48 H C 0.804 175.916 175.328 -0.360 0.000 1.248 48 H CA -0.214 55.727 56.048 -0.177 0.000 1.258 48 H CB 1.224 30.915 29.762 -0.117 0.000 1.441 48 H HN 0.281 nan 8.280 nan 0.000 0.508 49 G N 2.312 110.655 108.800 -0.762 0.000 2.534 49 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.217 49 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.217 49 G C -0.087 173.917 174.900 -1.493 0.000 1.128 49 G CA 0.396 44.397 45.100 -1.831 0.000 0.784 49 G HN 0.292 nan 8.290 nan 0.000 0.542 50 F N -1.840 118.034 119.950 -0.127 0.000 2.588 50 F HA 0.528 5.055 4.527 -0.000 0.000 0.314 50 F C 0.160 176.068 175.800 0.180 0.000 1.069 50 F CA -1.365 56.632 58.000 -0.004 0.000 0.931 50 F CB 1.526 40.484 39.000 -0.070 0.000 1.260 50 F HN -0.249 nan 8.300 nan 0.000 0.465 51 V N 2.558 122.646 119.914 0.290 0.000 2.901 51 V HA 0.096 4.216 4.120 -0.000 0.000 0.307 51 V C -0.741 175.558 176.094 0.341 0.000 1.084 51 V CA 0.521 62.943 62.300 0.203 0.000 1.184 51 V CB 0.350 32.165 31.823 -0.013 0.000 0.941 51 V HN 0.726 nan 8.190 nan 0.000 0.493 52 Y N 3.468 123.835 120.300 0.112 0.000 2.744 52 Y HA 0.779 5.329 4.550 -0.000 0.000 0.330 52 Y C -0.633 175.354 175.900 0.146 0.000 1.263 52 Y CA -1.986 56.187 58.100 0.122 0.000 1.065 52 Y CB 1.514 40.032 38.460 0.096 0.000 1.306 52 Y HN 0.406 nan 8.280 nan 0.000 0.459 53 R N 1.139 121.708 120.500 0.115 0.000 2.639 53 R HA 0.231 4.571 4.340 -0.000 0.000 0.273 53 R C -0.108 176.255 176.300 0.104 0.000 1.732 53 R CA -0.389 55.744 56.100 0.054 0.000 1.586 53 R CB 1.495 31.841 30.300 0.076 0.000 1.263 53 R HN 0.937 nan 8.270 nan 0.000 0.615 54 E N 1.402 121.659 120.200 0.095 0.000 2.079 54 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 54 E C 0.590 177.221 176.600 0.052 0.000 0.961 54 E CA 0.948 57.436 56.400 0.147 0.000 0.823 54 E CB 0.373 30.238 29.700 0.274 0.000 0.789 54 E HN 0.446 nan 8.360 nan 0.000 0.459 55 N N 0.431 119.142 118.700 0.019 0.000 2.300 55 N HA -0.033 4.707 4.740 -0.000 0.000 0.179 55 N C 0.367 175.706 175.510 -0.285 0.000 1.016 55 N CA 0.560 53.547 53.050 -0.105 0.000 0.876 55 N CB 0.295 38.733 38.487 -0.082 0.000 0.979 55 N HN 0.009 nan 8.380 nan 0.000 0.432 56 N N -0.496 117.970 118.700 -0.390 0.000 2.710 56 N HA 0.161 4.901 4.740 -0.000 0.000 0.257 56 N C -1.399 173.982 175.510 -0.215 0.000 1.327 56 N CA -0.291 52.469 53.050 -0.482 0.000 0.861 56 N CB 1.242 39.120 38.487 -1.016 0.000 1.532 56 N HN -0.161 nan 8.380 nan 0.000 0.499 57 K N 0.328 120.634 120.400 -0.156 0.000 2.564 57 K HA 0.149 4.469 4.320 -0.000 0.000 0.201 57 K C 0.182 176.721 176.600 -0.102 0.000 1.086 57 K CA -0.321 55.910 56.287 -0.093 0.000 1.062 57 K CB 0.713 33.179 32.500 -0.057 0.000 0.849 57 K HN 0.583 nan 8.250 nan 0.000 0.529 58 S N 1.127 116.762 115.700 -0.108 0.000 2.614 58 S HA 0.306 4.776 4.470 -0.000 0.000 0.265 58 S C -2.532 172.015 174.600 -0.088 0.000 1.303 58 S CA -1.178 56.974 58.200 -0.080 0.000 1.000 58 S CB 0.371 63.527 63.200 -0.075 0.000 0.935 58 S HN -0.142 nan 8.310 nan 0.000 0.551 59 P HA 0.230 nan 4.420 nan 0.000 0.261 59 P C 1.007 178.261 177.300 -0.075 0.000 1.183 59 P CA 1.513 64.573 63.100 -0.066 0.000 0.761 59 P CB -0.020 31.664 31.700 -0.026 0.000 0.785 60 G N 2.008 110.731 108.800 -0.130 0.000 2.176 60 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.253 60 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.253 60 G C -0.182 174.604 174.900 -0.190 0.000 0.979 60 G CA -0.276 44.786 45.100 -0.064 0.000 0.641 60 G HN 0.558 nan 8.290 nan 0.000 0.530 61 Y N 0.883 120.919 120.300 -0.440 0.000 2.327 61 Y HA 0.649 5.199 4.550 0.000 0.000 0.336 61 Y C -0.265 175.192 175.900 -0.737 0.000 1.035 61 Y CA -0.951 56.915 58.100 -0.389 0.000 1.165 61 Y CB 0.606 38.910 38.460 -0.259 0.000 1.181 61 Y HN 0.169 nan 8.280 nan 0.000 0.494 62 Y N 3.215 123.076 120.300 -0.732 0.000 2.544 62 Y HA 0.301 4.851 4.550 0.000 0.000 0.342 62 Y C -0.490 174.945 175.900 -0.775 0.000 1.062 62 Y CA -1.423 56.379 58.100 -0.497 0.000 1.023 62 Y CB 1.446 39.722 38.460 -0.307 0.000 1.308 62 Y HN 0.516 nan 8.280 nan 0.000 0.457 63 D N 0.287 120.390 120.400 -0.495 0.000 2.340 63 D HA 0.417 5.057 4.640 -0.000 0.000 0.251 63 D C 0.909 176.882 176.300 -0.544 0.000 1.080 63 D CA 0.858 54.452 54.000 -0.676 0.000 0.971 63 D CB 1.669 41.724 40.800 -1.243 0.000 1.137 63 D HN 0.893 nan 8.370 nan 0.000 0.475 64 G N 0.723 109.389 108.800 -0.225 0.000 2.148 64 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.254 64 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.254 64 G C 1.091 176.031 174.900 0.067 0.000 0.981 64 G CA 0.450 45.637 45.100 0.146 0.000 0.670 64 G HN 0.496 nan 8.290 nan 0.000 0.528 65 R N -1.373 119.058 120.500 -0.116 0.000 2.075 65 R HA 0.135 4.474 4.340 -0.000 0.000 0.226 65 R C 0.644 176.798 176.300 -0.243 0.000 1.114 65 R CA 0.720 56.662 56.100 -0.264 0.000 0.972 65 R CB 0.007 30.052 30.300 -0.425 0.000 0.869 65 R HN 0.401 nan 8.270 nan 0.000 0.437 66 Y N -0.354 119.944 120.300 -0.005 0.000 2.359 66 Y HA -0.010 4.540 4.550 -0.000 0.000 0.330 66 Y C 0.313 176.375 175.900 0.269 0.000 1.143 66 Y CA -0.378 57.756 58.100 0.057 0.000 1.318 66 Y CB 0.384 38.877 38.460 0.054 0.000 1.234 66 Y HN -0.026 nan 8.280 nan 0.000 0.522 67 W N 0.241 121.625 121.300 0.139 0.000 2.958 67 W HA 0.465 5.125 4.660 -0.000 0.000 0.339 67 W C -0.475 176.027 176.519 -0.029 0.000 1.174 67 W CA -1.422 55.929 57.345 0.010 0.000 1.064 67 W CB 0.539 29.991 29.460 -0.012 0.000 1.471 67 W HN 0.184 nan 8.180 nan 0.000 0.599 68 T N 2.250 116.797 114.554 -0.011 0.000 2.897 68 T HA 0.278 4.628 4.350 -0.000 0.000 0.294 68 T C 0.174 174.960 174.700 0.144 0.000 1.004 68 T CA -0.487 61.548 62.100 -0.109 0.000 1.106 68 T CB 0.514 69.034 68.868 -0.580 0.000 0.949 68 T HN 0.227 nan 8.240 nan 0.000 0.520 69 M N 3.802 123.526 119.600 0.207 0.000 2.219 69 M HA 0.170 4.650 4.480 -0.000 0.000 0.353 69 M C -0.518 176.056 176.300 0.458 0.000 1.304 69 M CA -0.369 55.117 55.300 0.309 0.000 1.115 69 M CB 0.487 33.208 32.600 0.203 0.000 1.664 69 M HN 0.699 nan 8.290 nan 0.000 0.459 70 W N 8.863 130.354 121.300 0.319 0.000 2.357 70 W HA 0.219 4.879 4.660 -0.000 0.000 0.317 70 W C -0.263 176.335 176.519 0.131 0.000 1.101 70 W CA -0.283 57.191 57.345 0.214 0.000 1.380 70 W CB 0.458 29.971 29.460 0.088 0.000 1.266 70 W HN 0.875 nan 8.180 nan 0.000 0.419 71 K N 1.807 121.974 120.400 -0.389 0.000 1.844 71 K HA -0.301 4.019 4.320 -0.000 0.000 0.160 71 K C -0.453 176.140 176.600 -0.012 0.000 1.448 71 K CA 1.092 57.230 56.287 -0.249 0.000 0.446 71 K CB -1.340 30.973 32.500 -0.312 0.000 0.635 71 K HN 0.535 nan 8.250 nan 0.000 0.848 72 L N 1.171 122.427 121.223 0.056 0.000 2.303 72 L HA 0.473 4.813 4.340 -0.000 0.000 0.256 72 L C -2.361 174.587 176.870 0.131 0.000 1.034 72 L CA -2.312 52.597 54.840 0.114 0.000 0.832 72 L CB 1.947 44.079 42.059 0.122 0.000 1.403 72 L HN 0.389 nan 8.230 nan 0.000 0.419 73 P HA 0.067 nan 4.420 nan 0.000 0.267 73 P C -0.718 176.502 177.300 -0.133 0.000 1.200 73 P CA 0.268 63.337 63.100 -0.051 0.000 0.772 73 P CB 0.306 31.841 31.700 -0.276 0.000 0.855 74 M N 2.690 122.225 119.600 -0.110 0.000 3.422 74 M HA 0.211 4.691 4.480 -0.000 0.000 0.248 74 M C -0.360 175.904 176.300 -0.061 0.000 1.433 74 M CA -0.287 55.001 55.300 -0.021 0.000 1.592 74 M CB -0.826 31.804 32.600 0.049 0.000 1.078 74 M HN 0.190 nan 8.290 nan 0.000 0.578 75 F N 0.906 120.909 119.950 0.089 0.000 2.629 75 F HA 0.141 4.668 4.527 -0.000 0.000 0.369 75 F C 1.727 177.563 175.800 0.061 0.000 1.125 75 F CA 1.512 59.555 58.000 0.072 0.000 1.330 75 F CB 0.112 39.141 39.000 0.047 0.000 1.071 75 F HN 0.795 nan 8.300 nan 0.000 0.595 76 G N 1.164 110.103 108.800 0.231 0.000 2.249 76 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.269 76 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.269 76 G C 0.663 175.621 174.900 0.097 0.000 0.979 76 G CA 0.202 45.388 45.100 0.144 0.000 0.644 76 G HN 1.095 nan 8.290 nan 0.000 0.546 77 C N 1.404 120.758 119.300 0.089 0.000 2.550 77 C HA 0.504 4.964 4.460 -0.000 0.000 0.406 77 C C 2.084 177.106 174.990 0.054 0.000 1.366 77 C CA 1.659 60.718 59.018 0.068 0.000 1.712 77 C CB 0.279 28.058 27.740 0.066 0.000 2.613 77 C HN 1.139 nan 8.230 nan 0.000 0.608 78 T N -0.787 113.794 114.554 0.046 0.000 3.004 78 T HA 0.208 4.558 4.350 -0.000 0.000 0.266 78 T C -0.299 174.419 174.700 0.030 0.000 0.986 78 T CA 0.486 62.606 62.100 0.033 0.000 0.902 78 T CB -0.178 68.707 68.868 0.029 0.000 1.118 78 T HN 0.834 nan 8.240 nan 0.000 0.522 79 D N 1.013 121.435 120.400 0.037 0.000 2.462 79 D HA 0.652 5.292 4.640 -0.000 0.000 0.245 79 D C 1.237 177.564 176.300 0.044 0.000 1.122 79 D CA -0.351 53.670 54.000 0.036 0.000 0.864 79 D CB 1.445 42.265 40.800 0.033 0.000 1.098 79 D HN 0.095 nan 8.370 nan 0.000 0.541 80 A N 2.826 125.674 122.820 0.046 0.000 2.148 80 A HA -0.181 4.139 4.320 -0.000 0.000 0.222 80 A C 1.779 179.397 177.584 0.057 0.000 1.161 80 A CA 2.039 54.111 52.037 0.060 0.000 0.662 80 A CB -0.624 18.414 19.000 0.062 0.000 0.799 80 A HN 0.640 nan 8.150 nan 0.000 0.466 81 T N -0.476 114.106 114.554 0.046 0.000 2.942 81 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 81 T C 1.908 176.633 174.700 0.042 0.000 1.062 81 T CA 1.247 63.372 62.100 0.040 0.000 1.139 81 T CB -0.226 68.661 68.868 0.032 0.000 0.883 81 T HN 0.678 nan 8.240 nan 0.000 0.468 82 Q N 0.851 120.679 119.800 0.047 0.000 2.077 82 Q HA -0.115 4.225 4.340 -0.000 0.000 0.206 82 Q C 2.610 178.646 176.000 0.060 0.000 0.989 82 Q CA 1.512 57.348 55.803 0.054 0.000 0.853 82 Q CB -0.769 28.004 28.738 0.058 0.000 0.907 82 Q HN 0.409 nan 8.270 nan 0.000 0.418 83 V N 0.929 120.881 119.914 0.063 0.000 2.287 83 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 83 V C 2.217 178.336 176.094 0.042 0.000 1.053 83 V CA 1.563 63.902 62.300 0.065 0.000 1.027 83 V CB -0.681 31.189 31.823 0.079 0.000 0.646 83 V HN 0.264 nan 8.190 nan 0.000 0.447 84 L N 0.617 121.866 121.223 0.044 0.000 2.079 84 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 84 L C 2.529 179.396 176.870 -0.004 0.000 1.081 84 L CA 2.161 57.017 54.840 0.026 0.000 0.752 84 L CB -1.072 41.010 42.059 0.038 0.000 0.896 84 L HN 0.274 nan 8.230 nan 0.000 0.433 85 A N -0.929 121.896 122.820 0.009 0.000 1.859 85 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 85 A C 2.165 179.739 177.584 -0.017 0.000 1.198 85 A CA 1.890 53.929 52.037 0.003 0.000 0.629 85 A CB -0.680 18.338 19.000 0.030 0.000 0.830 85 A HN 0.464 nan 8.150 nan 0.000 0.446 86 E N -0.198 120.009 120.200 0.012 0.000 2.097 86 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 86 E C 2.210 178.656 176.600 -0.256 0.000 1.000 86 E CA 1.366 57.765 56.400 -0.001 0.000 0.804 86 E CB -0.779 28.979 29.700 0.095 0.000 0.740 86 E HN 0.398 nan 8.360 nan 0.000 0.454 87 V N 1.141 120.934 119.914 -0.201 0.000 2.332 87 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 87 V C 2.372 178.268 176.094 -0.329 0.000 1.055 87 V CA 1.979 64.110 62.300 -0.281 0.000 1.038 87 V CB -0.461 31.282 31.823 -0.133 0.000 0.651 87 V HN 0.158 nan 8.190 nan 0.000 0.450 88 E N -0.037 120.040 120.200 -0.205 0.000 2.085 88 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 88 E C 2.313 178.777 176.600 -0.227 0.000 0.994 88 E CA 1.242 57.529 56.400 -0.187 0.000 0.801 88 E CB -0.270 29.370 29.700 -0.100 0.000 0.743 88 E HN 0.503 nan 8.360 nan 0.000 0.453 89 E N -0.220 119.864 120.200 -0.194 0.000 2.038 89 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 89 E C 1.971 178.379 176.600 -0.321 0.000 1.000 89 E CA 1.277 57.604 56.400 -0.122 0.000 0.803 89 E CB -0.323 29.423 29.700 0.075 0.000 0.750 89 E HN 0.278 nan 8.360 nan 0.000 0.448 90 A N 2.066 124.392 122.820 -0.823 0.000 1.883 90 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 90 A C 2.035 179.223 177.584 -0.660 0.000 1.186 90 A CA 2.491 53.769 52.037 -1.264 0.000 0.624 90 A CB -0.538 17.457 19.000 -1.674 0.000 0.822 90 A HN 0.329 nan 8.150 nan 0.000 0.444 91 K N 0.150 120.187 120.400 -0.606 0.000 2.217 91 K HA -0.156 4.164 4.320 -0.000 0.000 0.202 91 K C 1.751 178.104 176.600 -0.412 0.000 1.051 91 K CA 1.461 57.355 56.287 -0.655 0.000 0.952 91 K CB -0.225 31.665 32.500 -1.018 0.000 0.736 91 K HN 0.507 nan 8.250 nan 0.000 0.453 92 K N 2.030 122.242 120.400 -0.313 0.000 2.025 92 K HA -0.004 4.316 4.320 -0.000 0.000 0.207 92 K C 2.244 178.705 176.600 -0.232 0.000 1.049 92 K CA 1.489 57.648 56.287 -0.213 0.000 0.933 92 K CB -0.882 31.527 32.500 -0.151 0.000 0.714 92 K HN 0.112 nan 8.250 nan 0.000 0.438 93 A N 0.247 122.902 122.820 -0.274 0.000 1.865 93 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 93 A C 0.473 177.646 177.584 -0.685 0.000 1.191 93 A CA 1.247 53.008 52.037 -0.460 0.000 0.623 93 A CB -0.679 18.125 19.000 -0.327 0.000 0.826 93 A HN 0.448 nan 8.150 nan 0.000 0.444 94 Y N -0.582 119.627 120.300 -0.151 0.000 2.837 94 Y HA 0.304 4.854 4.550 -0.000 0.000 0.356 94 Y C -1.816 174.003 175.900 -0.135 0.000 1.035 94 Y CA -2.259 55.790 58.100 -0.085 0.000 1.165 94 Y CB 0.907 39.361 38.460 -0.010 0.000 1.147 94 Y HN 0.281 nan 8.280 nan 0.000 0.628 95 P HA -0.162 nan 4.420 nan 0.000 0.230 95 P C 0.170 177.525 177.300 0.092 0.000 1.158 95 P CA 1.154 64.242 63.100 -0.020 0.000 0.769 95 P CB 0.458 32.140 31.700 -0.030 0.000 0.807 96 Q N -0.768 119.062 119.800 0.051 0.000 2.319 96 Q HA 0.384 4.724 4.340 -0.000 0.000 0.202 96 Q C 0.987 176.901 176.000 -0.145 0.000 0.896 96 Q CA -0.093 55.683 55.803 -0.046 0.000 0.942 96 Q CB -0.606 28.114 28.738 -0.031 0.000 1.083 96 Q HN 0.106 nan 8.270 nan 0.000 0.510 97 A N 0.292 123.119 122.820 0.011 0.000 2.286 97 A HA 0.472 4.792 4.320 -0.000 0.000 0.286 97 A C -0.792 176.738 177.584 -0.090 0.000 1.097 97 A CA -0.574 51.449 52.037 -0.023 0.000 0.821 97 A CB 0.433 19.559 19.000 0.211 0.000 1.076 97 A HN 0.374 nan 8.150 nan 0.000 0.490 98 W N 0.858 122.055 121.300 -0.171 0.000 2.365 98 W HA 0.531 5.191 4.660 -0.000 0.000 0.316 98 W C -0.863 175.659 176.519 0.004 0.000 1.164 98 W CA -0.061 57.173 57.345 -0.185 0.000 1.204 98 W CB 1.269 30.494 29.460 -0.392 0.000 1.213 98 W HN 0.368 nan 8.180 nan 0.000 0.539 99 I N 4.172 124.970 120.570 0.380 0.000 2.498 99 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 99 I C 0.109 176.407 176.117 0.301 0.000 1.032 99 I CA -0.875 60.617 61.300 0.319 0.000 1.073 99 I CB 1.934 39.997 38.000 0.105 0.000 1.251 99 I HN 0.282 nan 8.210 nan 0.000 0.426 100 R N 6.381 127.042 120.500 0.268 0.000 2.837 100 R HA 0.765 5.105 4.340 -0.000 0.000 0.271 100 R C -1.765 174.449 176.300 -0.144 0.000 0.993 100 R CA -0.809 55.304 56.100 0.021 0.000 0.931 100 R CB 2.060 32.340 30.300 -0.032 0.000 1.206 100 R HN 0.517 nan 8.270 nan 0.000 0.474 101 I N 3.577 123.867 120.570 -0.466 0.000 2.412 101 I HA 0.414 4.584 4.170 -0.000 0.000 0.296 101 I C 0.228 176.031 176.117 -0.524 0.000 0.987 101 I CA -1.152 59.854 61.300 -0.490 0.000 1.180 101 I CB 1.754 39.354 38.000 -0.666 0.000 1.340 101 I HN 0.600 nan 8.210 nan 0.000 0.455 102 I N 1.835 122.217 120.570 -0.313 0.000 3.002 102 I HA 0.952 5.122 4.170 -0.000 0.000 0.310 102 I C -0.323 175.610 176.117 -0.306 0.000 1.087 102 I CA -0.737 60.352 61.300 -0.351 0.000 1.017 102 I CB 2.307 40.063 38.000 -0.405 0.000 1.226 102 I HN 0.551 nan 8.210 nan 0.000 0.443 103 G N 2.967 111.555 108.800 -0.352 0.000 2.687 103 G HA2 0.682 4.642 3.960 -0.000 0.000 0.301 103 G HA3 0.682 4.642 3.960 -0.000 0.000 0.301 103 G C -1.652 172.992 174.900 -0.427 0.000 1.416 103 G CA -0.440 44.536 45.100 -0.206 0.000 1.005 103 G HN 0.449 nan 8.290 nan 0.000 0.509 104 F N 1.012 120.923 119.950 -0.066 0.000 2.422 104 F HA 0.419 4.946 4.527 -0.000 0.000 0.333 104 F C 0.073 175.817 175.800 -0.093 0.000 1.095 104 F CA -0.841 57.095 58.000 -0.108 0.000 1.038 104 F CB 2.452 41.424 39.000 -0.047 0.000 1.156 104 F HN 0.359 nan 8.300 nan 0.000 0.483 105 D N 2.127 122.519 120.400 -0.013 0.000 2.472 105 D HA 0.097 4.737 4.640 -0.000 0.000 0.234 105 D C 0.487 176.863 176.300 0.128 0.000 1.088 105 D CA -0.556 53.459 54.000 0.025 0.000 0.882 105 D CB 0.292 40.956 40.800 -0.228 0.000 1.037 105 D HN 0.473 nan 8.370 nan 0.000 0.520 106 N N 2.995 121.807 118.700 0.187 0.000 2.467 106 N HA -0.134 4.606 4.740 -0.000 0.000 0.184 106 N C 1.617 177.192 175.510 0.109 0.000 1.106 106 N CA 1.044 54.178 53.050 0.141 0.000 0.892 106 N CB -0.380 38.201 38.487 0.157 0.000 0.969 106 N HN 0.301 nan 8.380 nan 0.000 0.454 107 V N -1.584 118.404 119.914 0.123 0.000 2.427 107 V HA 0.083 4.203 4.120 -0.000 0.000 0.248 107 V C 2.097 178.235 176.094 0.074 0.000 1.051 107 V CA 1.222 63.580 62.300 0.096 0.000 1.048 107 V CB -0.595 31.293 31.823 0.107 0.000 0.666 107 V HN 0.151 nan 8.190 nan 0.000 0.456 108 R N -0.656 119.885 120.500 0.070 0.000 2.334 108 R HA 0.233 4.573 4.340 -0.000 0.000 0.212 108 R C 0.599 176.921 176.300 0.038 0.000 0.897 108 R CA 0.295 56.421 56.100 0.044 0.000 1.056 108 R CB 0.083 30.400 30.300 0.028 0.000 1.046 108 R HN 0.687 nan 8.270 nan 0.000 0.513 109 Q N 0.975 120.808 119.800 0.055 0.000 2.454 109 Q HA -0.146 4.194 4.340 -0.000 0.000 0.341 109 Q C -1.262 174.776 176.000 0.063 0.000 1.437 109 Q CA 0.606 56.448 55.803 0.066 0.000 0.935 109 Q CB -0.990 27.776 28.738 0.048 0.000 1.164 109 Q HN 0.243 nan 8.270 nan 0.000 0.373 110 V N -2.281 117.667 119.914 0.057 0.000 3.188 110 V HA 0.604 4.724 4.120 -0.000 0.000 0.305 110 V C -0.763 175.305 176.094 -0.042 0.000 1.232 110 V CA -1.116 61.186 62.300 0.004 0.000 1.043 110 V CB 2.146 33.928 31.823 -0.067 0.000 1.068 110 V HN 0.282 nan 8.190 nan 0.000 0.439 111 Q N 0.220 119.945 119.800 -0.126 0.000 2.331 111 Q HA 0.436 4.776 4.340 -0.000 0.000 0.257 111 Q C -0.178 175.618 176.000 -0.340 0.000 0.957 111 Q CA -0.423 55.197 55.803 -0.305 0.000 0.923 111 Q CB 1.507 30.068 28.738 -0.295 0.000 1.212 111 Q HN 0.966 nan 8.270 nan 0.000 0.443 112 C N 4.636 123.627 119.300 -0.514 0.000 2.906 112 C HA 0.473 4.933 4.460 -0.000 0.000 0.274 112 C C 0.281 175.012 174.990 -0.432 0.000 1.257 112 C CA -0.095 58.547 59.018 -0.626 0.000 1.695 112 C CB -0.685 26.235 27.740 -1.367 0.000 1.958 112 C HN 0.749 nan 8.230 nan 0.000 0.619 113 I N -0.632 119.775 120.570 -0.272 0.000 2.800 113 I HA 0.427 4.597 4.170 -0.000 0.000 0.294 113 I C -1.501 174.589 176.117 -0.046 0.000 1.538 113 I CA 0.216 61.518 61.300 0.003 0.000 1.010 113 I CB 1.797 39.947 38.000 0.251 0.000 1.381 113 I HN -0.100 nan 8.210 nan 0.000 0.462 114 S N 6.161 121.901 115.700 0.066 0.000 2.511 114 S HA 0.604 5.074 4.470 -0.000 0.000 0.283 114 S C -1.618 173.027 174.600 0.075 0.000 1.078 114 S CA -0.525 57.616 58.200 -0.098 0.000 0.994 114 S CB 0.375 63.470 63.200 -0.175 0.000 1.171 114 S HN 0.617 nan 8.310 nan 0.000 0.444 115 F N 2.406 122.349 119.950 -0.012 0.000 2.613 115 F HA 0.775 5.302 4.527 0.000 0.000 0.310 115 F C -0.854 174.976 175.800 0.049 0.000 1.085 115 F CA -1.465 56.554 58.000 0.031 0.000 0.945 115 F CB 0.519 39.547 39.000 0.047 0.000 1.298 115 F HN 0.347 nan 8.300 nan 0.000 0.455 116 I N 2.416 123.121 120.570 0.226 0.000 2.556 116 I HA 0.502 4.672 4.170 -0.000 0.000 0.284 116 I C 0.694 176.932 176.117 0.203 0.000 1.114 116 I CA 0.249 61.632 61.300 0.139 0.000 1.418 116 I CB 1.293 39.333 38.000 0.066 0.000 1.394 116 I HN 0.867 nan 8.210 nan 0.000 0.552 117 A N 6.743 129.649 122.820 0.143 0.000 2.229 117 A HA 0.241 4.561 4.320 -0.000 0.000 0.211 117 A C -0.161 177.544 177.584 0.201 0.000 1.193 117 A CA 0.212 52.353 52.037 0.174 0.000 0.879 117 A CB 0.021 19.083 19.000 0.104 0.000 0.911 117 A HN 0.725 nan 8.150 nan 0.000 0.492 118 Y N -0.318 119.988 120.300 0.011 0.000 2.457 118 Y HA 0.453 5.003 4.550 -0.000 0.000 0.322 118 Y C -1.862 173.992 175.900 -0.076 0.000 1.218 118 Y CA -1.132 56.947 58.100 -0.035 0.000 1.116 118 Y CB 0.688 39.109 38.460 -0.065 0.000 1.335 118 Y HN 0.049 nan 8.280 nan 0.000 0.452 119 K N 6.984 126.893 120.400 -0.818 0.000 2.318 119 K HA 0.590 4.910 4.320 -0.000 0.000 0.249 119 K C -2.907 173.086 176.600 -1.011 0.000 0.942 119 K CA -2.079 53.778 56.287 -0.717 0.000 0.808 119 K CB 2.333 34.664 32.500 -0.282 0.000 1.189 119 K HN 0.333 nan 8.250 nan 0.000 0.428 120 P HA -0.005 nan 4.420 nan 0.000 0.274 120 P C -0.560 176.617 177.300 -0.204 0.000 1.256 120 P CA -0.295 62.506 63.100 -0.500 0.000 0.795 120 P CB 0.541 31.886 31.700 -0.592 0.000 1.038 121 E N -0.134 120.001 120.200 -0.109 0.000 2.465 121 E HA 0.145 4.495 4.350 -0.000 0.000 0.260 121 E C 1.112 177.691 176.600 -0.035 0.000 0.980 121 E CA 1.409 57.774 56.400 -0.058 0.000 0.927 121 E CB -0.240 29.433 29.700 -0.044 0.000 0.934 121 E HN 0.819 nan 8.360 nan 0.000 0.459 122 G N 3.316 112.058 108.800 -0.095 0.000 2.175 122 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.244 122 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.244 122 G C -0.343 174.304 174.900 -0.421 0.000 0.982 122 G CA 0.256 45.212 45.100 -0.242 0.000 0.641 122 G HN 0.497 nan 8.290 nan 0.000 0.527 123 Y N 0.000 120.338 120.300 0.063 0.000 2.660 123 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 123 Y CA 0.000 58.233 58.100 0.222 0.000 1.940 123 Y CB 0.000 38.735 38.460 0.458 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758