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 1uzd_1_F DATA FIRST_RESID 1 DATA SEQUENCE MMVWTPVNNK MFETFSYLPP LTDEQIAAQV DYIVANGWIP CLEFATDHGF DATA SEQUENCE VYREHHNSPG YYDGRYWTMW KLPMFGCRDP MQVLREIVAC TKAFPDAYVR DATA SEQUENCE LVAFDNQKQV QIMGFLVQRP KXXXXXQPAN KRSV 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 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 M N 2.710 122.349 119.600 0.065 0.000 2.472 2 M HA 0.642 5.122 4.480 0.001 0.000 0.331 2 M C -0.436 175.928 176.300 0.107 0.000 1.170 2 M CA -0.947 54.400 55.300 0.078 0.000 1.009 2 M CB 1.667 34.321 32.600 0.089 0.000 1.672 2 M HN 0.446 nan 8.290 nan 0.000 0.453 3 V N 2.062 122.033 119.914 0.096 0.000 2.370 3 V HA 0.246 4.366 4.120 0.001 0.000 0.279 3 V C -0.385 175.808 176.094 0.165 0.000 1.029 3 V CA -0.885 61.487 62.300 0.121 0.000 0.870 3 V CB 1.396 33.261 31.823 0.071 0.000 0.984 3 V HN 0.812 nan 8.190 nan 0.000 0.451 4 W N 4.629 125.939 121.300 0.018 0.000 2.469 4 W HA 0.098 4.759 4.660 0.000 0.000 0.321 4 W C 0.576 177.103 176.519 0.013 0.000 1.415 4 W CA 0.122 57.480 57.345 0.022 0.000 1.308 4 W CB 1.014 30.495 29.460 0.035 0.000 1.368 4 W HN 0.619 nan 8.180 nan 0.000 0.546 5 T N 8.081 122.433 114.554 -0.338 0.000 2.901 5 T HA 0.086 4.437 4.350 0.001 0.000 0.301 5 T C -0.935 173.666 174.700 -0.165 0.000 1.012 5 T CA -1.178 60.794 62.100 -0.215 0.000 1.135 5 T CB 1.277 70.004 68.868 -0.236 0.000 0.936 5 T HN 0.399 nan 8.240 nan 0.000 0.539 6 P HA 0.134 nan 4.420 nan 0.000 0.245 6 P C 0.026 177.296 177.300 -0.049 0.000 1.206 6 P CA 0.073 63.165 63.100 -0.012 0.000 0.781 6 P CB 0.177 31.885 31.700 0.014 0.000 0.994 7 V N 2.818 122.688 119.914 -0.072 0.000 2.567 7 V HA 0.100 4.220 4.120 0.001 0.000 0.289 7 V C 1.197 177.240 176.094 -0.084 0.000 1.049 7 V CA -1.170 61.091 62.300 -0.065 0.000 0.969 7 V CB 0.565 32.356 31.823 -0.053 0.000 0.995 7 V HN 0.279 nan 8.190 nan 0.000 0.471 8 N N 3.926 122.591 118.700 -0.058 0.000 2.673 8 N HA -0.259 4.481 4.740 0.001 0.000 0.291 8 N C 0.036 175.509 175.510 -0.061 0.000 1.200 8 N CA 1.090 54.113 53.050 -0.046 0.000 0.921 8 N CB -0.495 37.987 38.487 -0.009 0.000 1.137 8 N HN 0.944 nan 8.380 nan 0.000 0.575 9 N N 1.424 120.070 118.700 -0.090 0.000 2.517 9 N HA 0.049 4.789 4.740 0.001 0.000 0.285 9 N C -0.754 174.695 175.510 -0.102 0.000 1.528 9 N CA -0.582 52.400 53.050 -0.112 0.000 0.892 9 N CB 0.301 38.684 38.487 -0.174 0.000 1.356 9 N HN 0.305 nan 8.380 nan 0.000 0.495 10 K N 1.022 121.351 120.400 -0.117 0.000 2.382 10 K HA 0.138 4.458 4.320 0.001 0.000 0.275 10 K C 0.160 176.633 176.600 -0.212 0.000 1.009 10 K CA 0.324 56.459 56.287 -0.253 0.000 0.970 10 K CB 0.930 33.195 32.500 -0.390 0.000 0.934 10 K HN 0.242 nan 8.250 nan 0.000 0.479 11 M N 1.831 121.236 119.600 -0.325 0.000 2.777 11 M HA 0.385 4.865 4.480 0.001 0.000 0.307 11 M C -0.153 175.871 176.300 -0.459 0.000 1.228 11 M CA -0.540 54.631 55.300 -0.216 0.000 0.871 11 M CB 0.866 33.451 32.600 -0.026 0.000 1.721 11 M HN 0.418 nan 8.290 nan 0.000 0.487 12 F N 0.145 120.203 119.950 0.179 0.000 2.677 12 F HA 0.251 4.778 4.527 0.001 0.000 0.388 12 F C 0.578 176.428 175.800 0.082 0.000 1.400 12 F CA -0.245 57.841 58.000 0.144 0.000 1.162 12 F CB 0.471 39.567 39.000 0.160 0.000 1.135 12 F HN 0.512 nan 8.300 nan 0.000 0.516 13 E N -0.811 119.488 120.200 0.164 0.000 3.228 13 E HA -0.230 4.120 4.350 0.001 0.000 0.299 13 E C 0.015 176.672 176.600 0.094 0.000 1.446 13 E CA 1.158 57.608 56.400 0.084 0.000 1.835 13 E CB -1.154 28.537 29.700 -0.015 0.000 1.933 13 E HN 0.197 nan 8.360 nan 0.000 0.511 14 T N 1.147 115.673 114.554 -0.048 0.000 2.831 14 T HA 0.246 4.596 4.350 0.001 0.000 0.291 14 T C 0.969 175.591 174.700 -0.130 0.000 0.981 14 T CA 1.255 63.204 62.100 -0.252 0.000 1.174 14 T CB -0.561 67.966 68.868 -0.567 0.000 0.929 14 T HN 0.448 nan 8.240 nan 0.000 0.532 15 F N -0.078 119.959 119.950 0.145 0.000 2.397 15 F HA -0.317 4.210 4.527 0.000 0.000 0.438 15 F C 2.013 177.916 175.800 0.171 0.000 0.555 15 F CA 0.410 58.479 58.000 0.115 0.000 1.561 15 F CB -2.051 36.959 39.000 0.016 0.000 2.188 15 F HN 0.652 nan 8.300 nan 0.000 0.267 16 S N -0.740 115.193 115.700 0.387 0.000 2.547 16 S HA -0.093 4.377 4.470 0.001 0.000 0.235 16 S C 0.837 175.554 174.600 0.194 0.000 0.980 16 S CA 1.065 59.445 58.200 0.300 0.000 0.941 16 S CB -0.427 62.957 63.200 0.306 0.000 0.763 16 S HN 0.542 nan 8.310 nan 0.000 0.532 17 Y N 1.295 121.718 120.300 0.205 0.000 2.457 17 Y HA 0.483 5.033 4.550 0.000 0.000 0.263 17 Y C 0.867 176.863 175.900 0.161 0.000 1.164 17 Y CA -0.571 57.645 58.100 0.193 0.000 1.274 17 Y CB -0.032 38.523 38.460 0.158 0.000 1.097 17 Y HN 0.215 nan 8.280 nan 0.000 0.523 18 L N 1.127 122.503 121.223 0.255 0.000 2.431 18 L HA 0.361 4.701 4.340 0.001 0.000 0.260 18 L C -1.901 175.026 176.870 0.095 0.000 1.098 18 L CA -2.265 52.661 54.840 0.144 0.000 0.800 18 L CB 0.364 42.471 42.059 0.080 0.000 1.210 18 L HN -0.121 nan 8.230 nan 0.000 0.465 19 P HA 0.107 nan 4.420 nan 0.000 0.267 19 P C -2.517 174.796 177.300 0.022 0.000 1.200 19 P CA -0.903 62.215 63.100 0.030 0.000 0.772 19 P CB -0.650 31.054 31.700 0.007 0.000 0.855 20 P HA 0.043 nan 4.420 nan 0.000 0.265 20 P C -0.114 177.186 177.300 0.000 0.000 1.187 20 P CA 0.349 63.468 63.100 0.032 0.000 0.766 20 P CB 0.224 31.942 31.700 0.029 0.000 0.820 21 L N 2.514 123.735 121.223 -0.002 0.000 2.462 21 L HA 0.117 4.457 4.340 0.001 0.000 0.272 21 L C 1.472 178.330 176.870 -0.021 0.000 1.166 21 L CA -0.213 54.597 54.840 -0.050 0.000 0.880 21 L CB -0.146 41.863 42.059 -0.085 0.000 1.142 21 L HN 0.486 nan 8.230 nan 0.000 0.473 22 T N -1.825 112.706 114.554 -0.038 0.000 2.766 22 T HA 0.039 4.389 4.350 0.001 0.000 0.295 22 T C 0.852 175.546 174.700 -0.011 0.000 1.024 22 T CA -0.771 61.316 62.100 -0.022 0.000 1.018 22 T CB 1.065 69.915 68.868 -0.030 0.000 1.002 22 T HN 0.493 nan 8.240 nan 0.000 0.532 23 D N -0.101 120.298 120.400 -0.001 0.000 2.144 23 D HA -0.107 4.533 4.640 0.001 0.000 0.199 23 D C 1.851 178.155 176.300 0.007 0.000 0.984 23 D CA 1.350 55.356 54.000 0.010 0.000 0.834 23 D CB -0.214 40.590 40.800 0.008 0.000 0.955 23 D HN 0.880 nan 8.370 nan 0.000 0.465 24 E N 0.345 120.540 120.200 -0.008 0.000 2.106 24 E HA -0.174 4.177 4.350 0.001 0.000 0.192 24 E C 1.890 178.473 176.600 -0.029 0.000 0.984 24 E CA 0.742 57.134 56.400 -0.014 0.000 0.806 24 E CB 0.158 29.846 29.700 -0.020 0.000 0.750 24 E HN 0.296 nan 8.360 nan 0.000 0.458 25 Q N 0.043 119.811 119.800 -0.053 0.000 2.083 25 Q HA -0.093 4.247 4.340 0.001 0.000 0.198 25 Q C 2.267 178.208 176.000 -0.098 0.000 0.969 25 Q CA 1.202 56.943 55.803 -0.105 0.000 0.838 25 Q CB 0.046 28.691 28.738 -0.154 0.000 0.900 25 Q HN 0.370 nan 8.270 nan 0.000 0.436 26 I N 0.588 121.141 120.570 -0.030 0.000 2.226 26 I HA -0.280 3.891 4.170 0.001 0.000 0.245 26 I C 2.383 178.565 176.117 0.109 0.000 1.100 26 I CA 0.992 62.339 61.300 0.077 0.000 1.374 26 I CB -0.369 37.728 38.000 0.162 0.000 1.057 26 I HN 0.159 nan 8.210 nan 0.000 0.413 27 A N 0.681 123.541 122.820 0.066 0.000 1.978 27 A HA -0.194 4.126 4.320 0.001 0.000 0.220 27 A C 2.513 180.135 177.584 0.064 0.000 1.170 27 A CA 1.934 54.011 52.037 0.066 0.000 0.636 27 A CB -0.786 18.238 19.000 0.040 0.000 0.810 27 A HN 0.453 nan 8.150 nan 0.000 0.448 28 A N -1.228 121.610 122.820 0.030 0.000 1.898 28 A HA -0.141 4.179 4.320 0.001 0.000 0.216 28 A C 2.110 179.739 177.584 0.074 0.000 1.181 28 A CA 1.524 53.575 52.037 0.024 0.000 0.620 28 A CB -0.412 18.566 19.000 -0.037 0.000 0.819 28 A HN 0.482 nan 8.150 nan 0.000 0.442 29 Q N -0.154 119.691 119.800 0.075 0.000 2.084 29 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 29 Q C 2.322 178.502 176.000 0.300 0.000 0.978 29 Q CA 1.571 57.489 55.803 0.193 0.000 0.844 29 Q CB -0.843 27.988 28.738 0.155 0.000 0.898 29 Q HN 0.485 nan 8.270 nan 0.000 0.426 30 V N 2.021 122.080 119.914 0.242 0.000 2.343 30 V HA -0.240 3.881 4.120 0.001 0.000 0.247 30 V C 1.796 177.986 176.094 0.159 0.000 1.051 30 V CA 1.979 64.399 62.300 0.200 0.000 1.036 30 V CB -0.576 31.338 31.823 0.152 0.000 0.654 30 V HN 0.261 nan 8.190 nan 0.000 0.451 31 D N -0.982 119.500 120.400 0.137 0.000 2.123 31 D HA -0.219 4.422 4.640 0.001 0.000 0.196 31 D C 1.973 178.349 176.300 0.126 0.000 0.992 31 D CA 1.558 55.622 54.000 0.105 0.000 0.833 31 D CB -0.293 40.559 40.800 0.087 0.000 0.954 31 D HN 0.532 nan 8.370 nan 0.000 0.455 32 Y N 1.389 121.714 120.300 0.042 0.000 2.181 32 Y HA -0.161 4.390 4.550 0.001 0.000 0.288 32 Y C 2.311 178.208 175.900 -0.005 0.000 1.146 32 Y CA 0.916 59.032 58.100 0.027 0.000 1.164 32 Y CB -0.466 38.053 38.460 0.098 0.000 0.982 32 Y HN -0.085 nan 8.280 nan 0.000 0.515 33 I N -1.402 119.256 120.570 0.147 0.000 2.163 33 I HA -0.354 3.816 4.170 0.001 0.000 0.243 33 I C 2.260 178.330 176.117 -0.077 0.000 1.085 33 I CA 1.502 62.885 61.300 0.137 0.000 1.347 33 I CB -0.653 37.495 38.000 0.247 0.000 1.044 33 I HN 0.026 nan 8.210 nan 0.000 0.408 34 V N 0.861 120.754 119.914 -0.035 0.000 2.358 34 V HA -0.266 3.854 4.120 0.001 0.000 0.246 34 V C 2.652 178.653 176.094 -0.155 0.000 1.047 34 V CA 1.916 64.180 62.300 -0.060 0.000 1.035 34 V CB -0.925 30.895 31.823 -0.004 0.000 0.658 34 V HN 0.509 nan 8.190 nan 0.000 0.452 35 A N -0.051 122.656 122.820 -0.190 0.000 2.019 35 A HA -0.191 4.130 4.320 0.001 0.000 0.219 35 A C 1.936 179.276 177.584 -0.408 0.000 1.164 35 A CA 1.783 53.681 52.037 -0.231 0.000 0.644 35 A CB -0.472 18.430 19.000 -0.164 0.000 0.805 35 A HN 0.619 nan 8.150 nan 0.000 0.449 36 N N -1.196 117.081 118.700 -0.705 0.000 2.299 36 N HA 0.117 4.858 4.740 0.001 0.000 0.187 36 N C 1.033 176.024 175.510 -0.865 0.000 1.099 36 N CA 0.882 53.295 53.050 -1.061 0.000 0.867 36 N CB 0.471 37.628 38.487 -2.216 0.000 0.974 36 N HN 0.588 nan 8.380 nan 0.000 0.477 37 G N 0.693 109.205 108.800 -0.479 0.000 2.147 37 G HA2 -0.204 3.756 3.960 0.001 0.000 0.244 37 G HA3 -0.204 3.756 3.960 0.001 0.000 0.244 37 G C -0.252 174.640 174.900 -0.012 0.000 1.005 37 G CA -0.168 44.817 45.100 -0.192 0.000 0.713 37 G HN 0.185 nan 8.290 nan 0.000 0.515 38 W N -0.498 120.799 121.300 -0.004 0.000 2.253 38 W HA 0.692 5.352 4.660 0.001 0.000 0.348 38 W C 0.750 177.292 176.519 0.039 0.000 1.229 38 W CA -1.640 55.718 57.345 0.023 0.000 1.335 38 W CB 0.244 29.699 29.460 -0.008 0.000 1.165 38 W HN 0.056 nan 8.180 nan 0.000 0.631 39 I N 4.416 125.180 120.570 0.324 0.000 2.297 39 I HA 0.147 4.317 4.170 0.001 0.000 0.291 39 I C -1.907 174.268 176.117 0.098 0.000 1.033 39 I CA -1.906 59.507 61.300 0.188 0.000 1.253 39 I CB 0.731 38.857 38.000 0.210 0.000 1.396 39 I HN -0.169 nan 8.210 nan 0.000 0.476 40 P HA 0.207 nan 4.420 nan 0.000 0.278 40 P C -0.847 176.441 177.300 -0.020 0.000 1.238 40 P CA -0.451 62.650 63.100 0.001 0.000 0.794 40 P CB 1.400 33.123 31.700 0.038 0.000 0.955 41 C N 3.418 122.689 119.300 -0.047 0.000 3.082 41 C HA 0.616 5.076 4.460 0.001 0.000 0.324 41 C C -1.414 173.598 174.990 0.036 0.000 1.210 41 C CA -0.522 58.516 59.018 0.033 0.000 1.366 41 C CB 0.431 28.250 27.740 0.132 0.000 1.756 41 C HN 0.468 nan 8.230 nan 0.000 0.485 42 L N 3.811 125.132 121.223 0.163 0.000 2.334 42 L HA 0.689 5.029 4.340 0.001 0.000 0.276 42 L C -0.190 176.863 176.870 0.306 0.000 1.014 42 L CA -0.066 54.884 54.840 0.183 0.000 0.815 42 L CB 1.657 43.827 42.059 0.186 0.000 1.268 42 L HN 0.664 nan 8.230 nan 0.000 0.428 43 E N 2.538 122.910 120.200 0.286 0.000 2.317 43 E HA 0.610 4.960 4.350 0.001 0.000 0.270 43 E C -1.565 175.352 176.600 0.529 0.000 0.885 43 E CA -0.665 55.960 56.400 0.374 0.000 0.760 43 E CB 2.815 32.683 29.700 0.281 0.000 1.227 43 E HN 0.377 nan 8.360 nan 0.000 0.434 44 F N -0.588 119.514 119.950 0.254 0.000 2.613 44 F HA 0.885 5.412 4.527 0.000 0.000 0.310 44 F C -1.352 174.279 175.800 -0.282 0.000 1.085 44 F CA -1.168 56.834 58.000 0.003 0.000 0.945 44 F CB 1.453 40.361 39.000 -0.154 0.000 1.298 44 F HN 0.436 nan 8.300 nan 0.000 0.455 45 A N 1.053 123.521 122.820 -0.586 0.000 2.374 45 A HA 0.595 4.915 4.320 0.001 0.000 0.305 45 A C 0.090 177.484 177.584 -0.316 0.000 1.053 45 A CA -0.120 51.441 52.037 -0.793 0.000 0.726 45 A CB 1.211 19.174 19.000 -1.728 0.000 1.229 45 A HN 1.137 nan 8.150 nan 0.000 0.431 46 T N -1.375 113.063 114.554 -0.194 0.000 3.054 46 T HA 0.272 4.623 4.350 0.001 0.000 0.255 46 T C 0.173 174.860 174.700 -0.021 0.000 1.035 46 T CA 0.738 62.809 62.100 -0.048 0.000 0.941 46 T CB -0.019 68.866 68.868 0.029 0.000 1.026 46 T HN 0.474 nan 8.240 nan 0.000 0.533 47 D N 0.360 120.731 120.400 -0.048 0.000 3.222 47 D HA 0.280 4.920 4.640 0.001 0.000 0.190 47 D C -0.561 175.769 176.300 0.051 0.000 1.235 47 D CA -0.593 53.418 54.000 0.018 0.000 1.213 47 D CB -0.025 40.790 40.800 0.024 0.000 1.103 47 D HN 0.218 nan 8.370 nan 0.000 0.468 48 H N -0.521 118.511 119.070 -0.065 0.000 2.975 48 H HA 0.384 4.941 4.556 0.000 0.000 0.303 48 H C 1.058 176.251 175.328 -0.225 0.000 1.023 48 H CA 0.395 56.397 56.048 -0.078 0.000 1.473 48 H CB 0.968 30.653 29.762 -0.128 0.000 1.498 48 H HN 0.352 nan 8.280 nan 0.000 0.549 49 G N 4.318 112.601 108.800 -0.863 0.000 3.088 49 G HA2 0.084 4.044 3.960 0.001 0.000 0.212 49 G HA3 0.084 4.044 3.960 0.001 0.000 0.212 49 G C -0.578 173.734 174.900 -0.982 0.000 1.173 49 G CA -0.088 44.239 45.100 -1.288 0.000 0.779 49 G HN 0.343 nan 8.290 nan 0.000 0.540 50 F N -1.390 118.403 119.950 -0.262 0.000 2.593 50 F HA 0.511 5.039 4.527 0.001 0.000 0.320 50 F C 0.198 176.207 175.800 0.349 0.000 1.060 50 F CA -1.424 56.547 58.000 -0.047 0.000 0.940 50 F CB 1.438 40.310 39.000 -0.212 0.000 1.268 50 F HN -0.281 nan 8.300 nan 0.000 0.475 51 V N 2.468 122.637 119.914 0.426 0.000 2.763 51 V HA 0.138 4.259 4.120 0.001 0.000 0.306 51 V C -0.640 175.751 176.094 0.495 0.000 1.059 51 V CA 0.398 62.891 62.300 0.322 0.000 1.138 51 V CB 0.273 32.110 31.823 0.023 0.000 0.940 51 V HN 0.733 nan 8.190 nan 0.000 0.489 52 Y N 3.032 123.479 120.300 0.245 0.000 2.840 52 Y HA 0.784 5.335 4.550 0.000 0.000 0.324 52 Y C -0.725 175.289 175.900 0.190 0.000 1.378 52 Y CA -2.011 56.201 58.100 0.186 0.000 1.077 52 Y CB 1.491 39.989 38.460 0.065 0.000 1.361 52 Y HN 0.353 nan 8.280 nan 0.000 0.459 53 R N 1.050 121.650 120.500 0.166 0.000 2.521 53 R HA 0.246 4.586 4.340 0.001 0.000 0.295 53 R C -0.229 176.127 176.300 0.094 0.000 1.183 53 R CA -0.395 55.749 56.100 0.074 0.000 0.957 53 R CB 1.755 32.113 30.300 0.097 0.000 1.171 53 R HN 0.978 nan 8.270 nan 0.000 0.494 54 E N 0.819 121.027 120.200 0.014 0.000 2.175 54 E HA 0.009 4.359 4.350 0.001 0.000 0.195 54 E C 0.486 176.963 176.600 -0.204 0.000 0.934 54 E CA 0.583 56.909 56.400 -0.124 0.000 0.870 54 E CB 0.383 29.912 29.700 -0.284 0.000 0.838 54 E HN 0.649 nan 8.360 nan 0.000 0.474 55 H N -1.391 117.775 119.070 0.159 0.000 2.595 55 H HA 0.305 4.861 4.556 0.001 0.000 0.265 55 H C 0.155 175.505 175.328 0.036 0.000 0.953 55 H CA 0.578 56.690 56.048 0.105 0.000 1.197 55 H CB 0.602 30.443 29.762 0.131 0.000 1.438 55 H HN 0.027 nan 8.280 nan 0.000 0.531 56 H N -0.915 118.093 119.070 -0.104 0.000 3.037 56 H HA 0.178 4.735 4.556 0.001 0.000 0.336 56 H C -0.544 174.673 175.328 -0.185 0.000 1.323 56 H CA -0.494 55.339 56.048 -0.357 0.000 1.159 56 H CB 1.516 30.688 29.762 -0.984 0.000 1.882 56 H HN 0.086 nan 8.280 nan 0.000 0.535 57 N N 0.567 118.940 118.700 -0.545 0.000 2.143 57 N HA 0.004 4.744 4.740 0.001 0.000 0.222 57 N C -0.110 175.273 175.510 -0.211 0.000 1.264 57 N CA 0.173 53.060 53.050 -0.271 0.000 0.897 57 N CB 1.065 39.408 38.487 -0.241 0.000 1.092 57 N HN 0.510 nan 8.380 nan 0.000 0.516 58 S N 1.261 116.843 115.700 -0.196 0.000 2.614 58 S HA 0.415 4.885 4.470 0.001 0.000 0.265 58 S C -2.652 171.923 174.600 -0.041 0.000 1.303 58 S CA -0.966 57.191 58.200 -0.072 0.000 1.000 58 S CB 0.587 63.809 63.200 0.038 0.000 0.935 58 S HN -0.079 nan 8.310 nan 0.000 0.551 59 P HA 0.249 nan 4.420 nan 0.000 0.264 59 P C 1.005 178.294 177.300 -0.018 0.000 1.193 59 P CA 1.329 64.410 63.100 -0.032 0.000 0.763 59 P CB -0.021 31.679 31.700 -0.001 0.000 0.810 60 G N 1.729 110.495 108.800 -0.057 0.000 2.184 60 G HA2 -0.298 3.663 3.960 0.001 0.000 0.264 60 G HA3 -0.298 3.663 3.960 0.001 0.000 0.264 60 G C -0.228 174.646 174.900 -0.042 0.000 0.975 60 G CA -0.137 44.975 45.100 0.020 0.000 0.642 60 G HN 0.581 nan 8.290 nan 0.000 0.536 61 Y N 0.562 120.674 120.300 -0.314 0.000 2.328 61 Y HA 0.668 5.219 4.550 0.001 0.000 0.337 61 Y C -0.416 175.140 175.900 -0.573 0.000 1.008 61 Y CA -1.237 56.711 58.100 -0.253 0.000 1.129 61 Y CB 0.806 39.218 38.460 -0.081 0.000 1.185 61 Y HN 0.150 nan 8.280 nan 0.000 0.476 62 Y N 3.533 123.421 120.300 -0.687 0.000 2.504 62 Y HA 0.292 4.842 4.550 0.000 0.000 0.344 62 Y C -0.523 174.954 175.900 -0.704 0.000 1.023 62 Y CA -1.388 56.421 58.100 -0.485 0.000 1.020 62 Y CB 1.498 39.803 38.460 -0.258 0.000 1.282 62 Y HN 0.541 nan 8.280 nan 0.000 0.454 63 D N 0.680 120.836 120.400 -0.407 0.000 2.312 63 D HA 0.425 5.065 4.640 0.001 0.000 0.248 63 D C 0.951 177.005 176.300 -0.411 0.000 1.086 63 D CA 0.917 54.620 54.000 -0.496 0.000 0.948 63 D CB 1.707 42.032 40.800 -0.793 0.000 1.162 63 D HN 0.901 nan 8.370 nan 0.000 0.446 64 G N 0.959 109.700 108.800 -0.098 0.000 2.176 64 G HA2 -0.331 3.629 3.960 0.001 0.000 0.253 64 G HA3 -0.331 3.629 3.960 0.001 0.000 0.253 64 G C 1.119 176.127 174.900 0.179 0.000 0.979 64 G CA 0.264 45.517 45.100 0.255 0.000 0.641 64 G HN 0.496 nan 8.290 nan 0.000 0.530 65 R N -1.159 119.322 120.500 -0.033 0.000 2.075 65 R HA 0.135 4.475 4.340 0.001 0.000 0.226 65 R C 0.554 176.751 176.300 -0.171 0.000 1.114 65 R CA 0.818 56.803 56.100 -0.192 0.000 0.972 65 R CB -0.032 30.051 30.300 -0.361 0.000 0.869 65 R HN 0.405 nan 8.270 nan 0.000 0.437 66 Y N -0.290 120.042 120.300 0.053 0.000 2.319 66 Y HA 0.018 4.568 4.550 0.001 0.000 0.328 66 Y C 0.276 176.358 175.900 0.302 0.000 1.133 66 Y CA -0.554 57.598 58.100 0.088 0.000 1.265 66 Y CB 0.387 38.883 38.460 0.060 0.000 1.218 66 Y HN -0.036 nan 8.280 nan 0.000 0.508 67 W N 0.398 121.759 121.300 0.102 0.000 2.758 67 W HA 0.467 5.127 4.660 0.000 0.000 0.355 67 W C -0.380 176.055 176.519 -0.140 0.000 1.223 67 W CA -1.518 55.797 57.345 -0.048 0.000 1.182 67 W CB 0.487 29.901 29.460 -0.078 0.000 1.464 67 W HN 0.173 nan 8.180 nan 0.000 0.630 68 T N 2.569 117.008 114.554 -0.192 0.000 2.817 68 T HA 0.280 4.630 4.350 0.001 0.000 0.293 68 T C 0.130 174.661 174.700 -0.282 0.000 0.964 68 T CA -0.475 61.371 62.100 -0.423 0.000 1.085 68 T CB 0.398 68.681 68.868 -0.975 0.000 0.921 68 T HN 0.262 nan 8.240 nan 0.000 0.502 69 M N 4.473 124.061 119.600 -0.019 0.000 2.200 69 M HA 0.216 4.696 4.480 0.001 0.000 0.355 69 M C -0.466 176.057 176.300 0.371 0.000 1.283 69 M CA -0.545 54.859 55.300 0.173 0.000 1.124 69 M CB 0.596 33.272 32.600 0.126 0.000 1.625 69 M HN 0.728 nan 8.290 nan 0.000 0.463 70 W N 8.699 130.191 121.300 0.319 0.000 2.387 70 W HA 0.193 4.853 4.660 0.001 0.000 0.310 70 W C -0.137 176.493 176.519 0.185 0.000 1.181 70 W CA -0.136 57.409 57.345 0.333 0.000 1.333 70 W CB 0.464 30.090 29.460 0.278 0.000 1.286 70 W HN 0.939 nan 8.180 nan 0.000 0.455 71 K N 1.891 122.092 120.400 -0.332 0.000 1.795 71 K HA -0.304 4.016 4.320 0.001 0.000 0.138 71 K C -0.400 176.155 176.600 -0.076 0.000 1.027 71 K CA 1.528 57.623 56.287 -0.319 0.000 0.303 71 K CB -1.373 30.836 32.500 -0.486 0.000 0.699 71 K HN 0.538 nan 8.250 nan 0.000 0.789 72 L N 0.947 122.146 121.223 -0.039 0.000 2.376 72 L HA 0.454 4.794 4.340 0.001 0.000 0.258 72 L C -2.490 174.353 176.870 -0.044 0.000 1.013 72 L CA -2.232 52.614 54.840 0.010 0.000 0.822 72 L CB 2.026 44.121 42.059 0.061 0.000 1.388 72 L HN 0.309 nan 8.230 nan 0.000 0.413 73 P HA 0.083 nan 4.420 nan 0.000 0.265 73 P C -0.674 176.289 177.300 -0.562 0.000 1.187 73 P CA 0.267 63.146 63.100 -0.368 0.000 0.766 73 P CB 0.310 31.591 31.700 -0.700 0.000 0.820 74 M N 2.846 122.261 119.600 -0.308 0.000 3.422 74 M HA 0.215 4.695 4.480 0.001 0.000 0.248 74 M C -0.466 175.759 176.300 -0.124 0.000 1.433 74 M CA -0.164 55.048 55.300 -0.147 0.000 1.592 74 M CB -0.860 31.730 32.600 -0.017 0.000 1.078 74 M HN 0.152 nan 8.290 nan 0.000 0.578 75 F N 1.135 121.139 119.950 0.089 0.000 2.578 75 F HA 0.306 4.833 4.527 0.001 0.000 0.376 75 F C 1.598 177.436 175.800 0.063 0.000 1.085 75 F CA 1.073 59.120 58.000 0.078 0.000 1.260 75 F CB 0.076 39.111 39.000 0.058 0.000 1.095 75 F HN 0.813 nan 8.300 nan 0.000 0.573 76 G N 0.994 109.939 108.800 0.242 0.000 2.205 76 G HA2 -0.339 3.622 3.960 0.001 0.000 0.261 76 G HA3 -0.339 3.622 3.960 0.001 0.000 0.261 76 G C 0.281 175.242 174.900 0.101 0.000 0.980 76 G CA -0.151 45.039 45.100 0.149 0.000 0.632 76 G HN 0.950 nan 8.290 nan 0.000 0.533 77 C N 1.282 120.639 119.300 0.094 0.000 2.627 77 C HA 0.710 5.170 4.460 0.001 0.000 0.404 77 C C 1.609 176.633 174.990 0.056 0.000 1.340 77 C CA 0.068 59.127 59.018 0.068 0.000 1.758 77 C CB -0.277 27.499 27.740 0.060 0.000 2.501 77 C HN 0.484 nan 8.230 nan 0.000 0.588 78 R N 2.296 122.822 120.500 0.044 0.000 2.596 78 R HA 0.212 4.553 4.340 0.001 0.000 0.369 78 R C -0.594 175.722 176.300 0.027 0.000 1.042 78 R CA -0.170 55.947 56.100 0.029 0.000 1.120 78 R CB 0.139 30.451 30.300 0.020 0.000 1.353 78 R HN 0.691 nan 8.270 nan 0.000 0.564 79 D N 1.084 121.505 120.400 0.036 0.000 2.460 79 D HA 0.160 4.800 4.640 0.001 0.000 0.232 79 D C -1.655 174.669 176.300 0.041 0.000 1.079 79 D CA -2.414 51.607 54.000 0.035 0.000 0.864 79 D CB 1.752 42.573 40.800 0.036 0.000 1.048 79 D HN -0.120 nan 8.370 nan 0.000 0.523 80 P HA -0.189 nan 4.420 nan 0.000 0.216 80 P C 1.751 179.080 177.300 0.049 0.000 1.150 80 P CA 0.945 64.075 63.100 0.050 0.000 0.843 80 P CB 0.232 31.961 31.700 0.048 0.000 0.787 81 M N -0.512 119.112 119.600 0.041 0.000 2.108 81 M HA -0.176 4.305 4.480 0.001 0.000 0.261 81 M C 2.339 178.665 176.300 0.043 0.000 1.066 81 M CA 1.649 56.972 55.300 0.038 0.000 1.107 81 M CB -1.858 30.761 32.600 0.031 0.000 1.356 81 M HN 0.074 nan 8.290 nan 0.000 0.406 82 Q N -0.334 119.494 119.800 0.047 0.000 2.061 82 Q HA -0.146 4.194 4.340 0.001 0.000 0.204 82 Q C 2.141 178.180 176.000 0.065 0.000 0.984 82 Q CA 1.750 57.586 55.803 0.055 0.000 0.846 82 Q CB -0.008 28.763 28.738 0.055 0.000 0.902 82 Q HN 0.358 nan 8.270 nan 0.000 0.421 83 V N 0.844 120.796 119.914 0.063 0.000 2.261 83 V HA -0.297 3.823 4.120 0.001 0.000 0.246 83 V C 2.230 178.359 176.094 0.058 0.000 1.047 83 V CA 1.701 64.041 62.300 0.067 0.000 1.015 83 V CB -0.625 31.239 31.823 0.068 0.000 0.642 83 V HN 0.377 nan 8.190 nan 0.000 0.446 84 L N -0.637 120.619 121.223 0.054 0.000 2.079 84 L HA -0.208 4.133 4.340 0.001 0.000 0.210 84 L C 2.799 179.687 176.870 0.030 0.000 1.081 84 L CA 1.704 56.569 54.840 0.043 0.000 0.752 84 L CB -0.589 41.496 42.059 0.042 0.000 0.896 84 L HN 0.232 nan 8.230 nan 0.000 0.433 85 R N -0.521 120.003 120.500 0.040 0.000 2.092 85 R HA -0.119 4.221 4.340 0.001 0.000 0.231 85 R C 2.209 178.541 176.300 0.053 0.000 1.119 85 R CA 0.867 56.992 56.100 0.040 0.000 0.970 85 R CB -0.114 30.216 30.300 0.049 0.000 0.864 85 R HN 0.307 nan 8.270 nan 0.000 0.440 86 E N 0.747 120.997 120.200 0.084 0.000 2.150 86 E HA -0.131 4.219 4.350 0.001 0.000 0.193 86 E C 1.990 178.574 176.600 -0.027 0.000 0.985 86 E CA 0.857 57.338 56.400 0.135 0.000 0.814 86 E CB -0.107 29.730 29.700 0.229 0.000 0.752 86 E HN 0.367 nan 8.360 nan 0.000 0.466 87 I N 0.356 120.900 120.570 -0.043 0.000 2.208 87 I HA -0.264 3.906 4.170 0.001 0.000 0.245 87 I C 2.356 178.381 176.117 -0.154 0.000 1.097 87 I CA 0.809 62.042 61.300 -0.112 0.000 1.363 87 I CB -0.283 37.688 38.000 -0.048 0.000 1.051 87 I HN -0.059 nan 8.210 nan 0.000 0.413 88 V N 0.894 120.754 119.914 -0.090 0.000 2.295 88 V HA -0.289 3.831 4.120 0.001 0.000 0.246 88 V C 2.705 178.718 176.094 -0.134 0.000 1.049 88 V CA 1.993 64.239 62.300 -0.090 0.000 1.024 88 V CB -1.037 30.762 31.823 -0.040 0.000 0.648 88 V HN 0.501 nan 8.190 nan 0.000 0.447 89 A N -1.013 121.746 122.820 -0.103 0.000 1.902 89 A HA -0.299 4.021 4.320 0.001 0.000 0.217 89 A C 2.437 179.787 177.584 -0.391 0.000 1.181 89 A CA 2.202 54.195 52.037 -0.073 0.000 0.623 89 A CB -1.208 17.896 19.000 0.175 0.000 0.818 89 A HN 0.616 nan 8.150 nan 0.000 0.443 90 C N -0.102 118.675 119.300 -0.871 0.000 2.453 90 C HA -0.098 4.362 4.460 0.001 0.000 0.277 90 C C 3.207 177.758 174.990 -0.732 0.000 1.262 90 C CA 2.281 60.350 59.018 -1.581 0.000 1.718 90 C CB -1.453 25.248 27.740 -1.732 0.000 2.031 90 C HN 0.744 nan 8.230 nan 0.000 0.480 91 T N -1.178 113.110 114.554 -0.444 0.000 2.881 91 T HA -0.208 4.143 4.350 0.001 0.000 0.270 91 T C 1.878 176.447 174.700 -0.218 0.000 1.068 91 T CA 1.818 63.762 62.100 -0.260 0.000 1.131 91 T CB -0.501 68.261 68.868 -0.177 0.000 0.871 91 T HN 0.728 nan 8.240 nan 0.000 0.479 92 K N 1.244 121.507 120.400 -0.229 0.000 2.062 92 K HA 0.185 4.505 4.320 0.001 0.000 0.205 92 K C 2.600 179.065 176.600 -0.225 0.000 1.051 92 K CA 0.932 57.113 56.287 -0.178 0.000 0.941 92 K CB -0.460 31.963 32.500 -0.128 0.000 0.719 92 K HN 0.396 nan 8.250 nan 0.000 0.440 93 A N 0.135 122.770 122.820 -0.308 0.000 1.968 93 A HA 0.006 4.326 4.320 0.001 0.000 0.217 93 A C 0.502 177.608 177.584 -0.796 0.000 1.169 93 A CA 0.809 52.565 52.037 -0.468 0.000 0.638 93 A CB -0.040 18.759 19.000 -0.336 0.000 0.812 93 A HN 0.278 nan 8.150 nan 0.000 0.446 94 F N -0.488 119.288 119.950 -0.291 0.000 2.622 94 F HA 0.305 4.832 4.527 0.000 0.000 0.338 94 F C -1.784 173.889 175.800 -0.213 0.000 1.334 94 F CA -1.669 56.178 58.000 -0.255 0.000 1.179 94 F CB 1.617 40.381 39.000 -0.393 0.000 1.471 94 F HN 0.071 nan 8.300 nan 0.000 0.576 95 P HA -0.111 nan 4.420 nan 0.000 0.230 95 P C 0.537 177.791 177.300 -0.077 0.000 1.158 95 P CA 1.269 64.318 63.100 -0.085 0.000 0.769 95 P CB 0.531 32.176 31.700 -0.091 0.000 0.807 96 D N -0.818 119.554 120.400 -0.047 0.000 2.433 96 D HA 0.220 4.861 4.640 0.001 0.000 0.211 96 D C 0.511 176.727 176.300 -0.140 0.000 1.114 96 D CA -0.075 53.873 54.000 -0.086 0.000 0.837 96 D CB 0.882 41.653 40.800 -0.048 0.000 0.984 96 D HN 0.076 nan 8.370 nan 0.000 0.505 97 A N 0.173 122.935 122.820 -0.097 0.000 2.279 97 A HA 0.443 4.763 4.320 0.001 0.000 0.303 97 A C -0.723 176.707 177.584 -0.257 0.000 1.108 97 A CA -0.369 51.592 52.037 -0.127 0.000 0.830 97 A CB 0.338 19.351 19.000 0.021 0.000 1.106 97 A HN 0.040 nan 8.150 nan 0.000 0.493 98 Y N 0.133 120.267 120.300 -0.276 0.000 2.377 98 Y HA 0.410 4.960 4.550 0.000 0.000 0.330 98 Y C 0.278 176.076 175.900 -0.170 0.000 1.108 98 Y CA 0.381 58.292 58.100 -0.314 0.000 1.308 98 Y CB 0.890 39.004 38.460 -0.576 0.000 1.216 98 Y HN 0.293 nan 8.280 nan 0.000 0.518 99 V N 4.752 124.757 119.914 0.152 0.000 2.638 99 V HA 0.602 4.723 4.120 0.001 0.000 0.306 99 V C -0.659 175.568 176.094 0.222 0.000 1.052 99 V CA -1.162 61.259 62.300 0.201 0.000 0.885 99 V CB 1.998 33.836 31.823 0.025 0.000 0.999 99 V HN 0.809 nan 8.190 nan 0.000 0.424 100 R N 3.700 124.342 120.500 0.236 0.000 2.744 100 R HA 0.843 5.184 4.340 0.001 0.000 0.279 100 R C -1.836 174.388 176.300 -0.128 0.000 0.977 100 R CA -0.880 55.223 56.100 0.005 0.000 0.906 100 R CB 2.269 32.530 30.300 -0.064 0.000 1.197 100 R HN 0.545 nan 8.270 nan 0.000 0.463 101 L N 3.351 124.354 121.223 -0.368 0.000 2.295 101 L HA 0.551 4.892 4.340 0.001 0.000 0.285 101 L C -0.654 175.958 176.870 -0.430 0.000 1.035 101 L CA -0.405 54.198 54.840 -0.394 0.000 0.806 101 L CB 1.745 43.482 42.059 -0.537 0.000 1.214 101 L HN 0.662 nan 8.230 nan 0.000 0.426 102 V N 2.090 121.813 119.914 -0.318 0.000 3.126 102 V HA 1.068 5.188 4.120 0.001 0.000 0.314 102 V C -0.575 175.270 176.094 -0.415 0.000 1.138 102 V CA -0.276 61.786 62.300 -0.396 0.000 1.034 102 V CB 1.379 32.909 31.823 -0.488 0.000 1.075 102 V HN 1.138 nan 8.190 nan 0.000 0.442 103 A N 1.317 123.835 122.820 -0.504 0.000 2.486 103 A HA 0.918 5.238 4.320 0.001 0.000 0.300 103 A C -1.484 175.741 177.584 -0.598 0.000 1.048 103 A CA -0.427 51.369 52.037 -0.402 0.000 0.696 103 A CB 1.448 20.416 19.000 -0.053 0.000 1.278 103 A HN 0.815 nan 8.150 nan 0.000 0.405 104 F N 0.887 120.799 119.950 -0.063 0.000 2.480 104 F HA 0.505 5.032 4.527 0.000 0.000 0.329 104 F C 0.178 175.924 175.800 -0.091 0.000 1.091 104 F CA -0.565 57.378 58.000 -0.095 0.000 0.972 104 F CB 1.880 40.871 39.000 -0.015 0.000 1.150 104 F HN 0.548 nan 8.300 nan 0.000 0.467 105 D N 1.814 122.230 120.400 0.027 0.000 2.280 105 D HA 0.106 4.746 4.640 0.001 0.000 0.236 105 D C 0.609 176.990 176.300 0.135 0.000 1.082 105 D CA -0.361 53.673 54.000 0.057 0.000 0.834 105 D CB 0.728 41.456 40.800 -0.120 0.000 1.100 105 D HN 0.555 nan 8.370 nan 0.000 0.486 106 N N 3.513 122.319 118.700 0.176 0.000 2.463 106 N HA -0.132 4.609 4.740 0.001 0.000 0.181 106 N C 0.820 176.383 175.510 0.088 0.000 1.078 106 N CA 0.539 53.665 53.050 0.126 0.000 0.902 106 N CB 0.194 38.766 38.487 0.141 0.000 0.970 106 N HN 0.346 nan 8.380 nan 0.000 0.451 107 Q N 1.337 121.198 119.800 0.101 0.000 1.994 107 Q HA 0.046 4.387 4.340 0.001 0.000 0.198 107 Q C 1.496 177.530 176.000 0.056 0.000 0.976 107 Q CA 1.360 57.209 55.803 0.077 0.000 0.828 107 Q CB -0.269 28.525 28.738 0.093 0.000 0.894 107 Q HN 0.463 nan 8.270 nan 0.000 0.432 108 K N 0.771 121.205 120.400 0.055 0.000 2.432 108 K HA -0.024 4.296 4.320 0.001 0.000 0.196 108 K C 0.169 176.783 176.600 0.023 0.000 1.038 108 K CA -0.048 56.258 56.287 0.032 0.000 0.986 108 K CB 0.100 32.612 32.500 0.020 0.000 0.782 108 K HN 0.202 nan 8.250 nan 0.000 0.485 109 Q N 0.878 120.697 119.800 0.032 0.000 2.439 109 Q HA -0.207 4.133 4.340 0.001 0.000 0.361 109 Q C -1.581 174.434 176.000 0.025 0.000 1.408 109 Q CA 0.176 55.993 55.803 0.023 0.000 1.052 109 Q CB -0.871 27.870 28.738 0.004 0.000 1.233 109 Q HN 0.126 nan 8.270 nan 0.000 0.347 110 V N 1.421 121.365 119.914 0.051 0.000 3.147 110 V HA 0.296 4.417 4.120 0.001 0.000 0.299 110 V C -1.073 175.095 176.094 0.124 0.000 1.302 110 V CA -0.593 61.744 62.300 0.061 0.000 1.015 110 V CB 2.196 34.017 31.823 -0.004 0.000 1.086 110 V HN 0.520 nan 8.190 nan 0.000 0.437 111 Q N 2.681 122.576 119.800 0.159 0.000 2.289 111 Q HA 0.249 4.590 4.340 0.001 0.000 0.273 111 Q C 0.084 175.962 176.000 -0.203 0.000 1.029 111 Q CA 0.426 56.218 55.803 -0.017 0.000 0.896 111 Q CB 1.038 29.731 28.738 -0.076 0.000 1.182 111 Q HN 0.757 nan 8.270 nan 0.000 0.385 112 I N 4.416 124.759 120.570 -0.378 0.000 4.057 112 I HA 0.172 4.342 4.170 0.001 0.000 0.334 112 I C -0.491 175.369 176.117 -0.429 0.000 1.308 112 I CA 0.119 61.112 61.300 -0.512 0.000 1.125 112 I CB 0.601 37.997 38.000 -1.006 0.000 1.034 112 I HN 0.797 nan 8.210 nan 0.000 0.401 113 M N -1.395 118.012 119.600 -0.322 0.000 2.790 113 M HA 0.735 5.215 4.480 0.001 0.000 0.272 113 M C -1.001 175.207 176.300 -0.153 0.000 1.168 113 M CA -0.397 54.812 55.300 -0.152 0.000 0.829 113 M CB 1.429 34.043 32.600 0.023 0.000 1.675 113 M HN -0.196 nan 8.290 nan 0.000 0.505 114 G N 1.446 110.213 108.800 -0.055 0.000 2.498 114 G HA2 0.628 4.588 3.960 0.001 0.000 0.301 114 G HA3 0.628 4.588 3.960 0.001 0.000 0.301 114 G C -2.032 172.893 174.900 0.041 0.000 1.577 114 G CA -0.475 44.548 45.100 -0.128 0.000 0.868 114 G HN 1.768 nan 8.290 nan 0.000 0.599 115 F N -0.150 119.772 119.950 -0.046 0.000 2.703 115 F HA 0.756 5.283 4.527 0.000 0.000 0.308 115 F C -1.285 174.549 175.800 0.057 0.000 1.126 115 F CA -1.606 56.410 58.000 0.027 0.000 0.959 115 F CB 1.230 40.343 39.000 0.187 0.000 1.297 115 F HN 0.549 nan 8.300 nan 0.000 0.441 116 L N 2.652 124.007 121.223 0.221 0.000 2.453 116 L HA 0.457 4.798 4.340 0.001 0.000 0.272 116 L C 0.742 177.715 176.870 0.172 0.000 1.182 116 L CA 0.208 55.121 54.840 0.121 0.000 0.858 116 L CB 1.547 43.644 42.059 0.063 0.000 1.120 116 L HN 0.797 nan 8.230 nan 0.000 0.474 117 V N 0.891 120.845 119.914 0.065 0.000 3.645 117 V HA 0.357 4.477 4.120 0.001 0.000 0.275 117 V C 0.112 176.219 176.094 0.022 0.000 1.356 117 V CA 0.104 62.451 62.300 0.079 0.000 1.051 117 V CB -0.324 31.517 31.823 0.029 0.000 0.828 117 V HN 0.851 nan 8.190 nan 0.000 0.441 118 Q N 1.620 121.411 119.800 -0.014 0.000 2.352 118 Q HA 0.515 4.855 4.340 0.001 0.000 0.270 118 Q C -1.183 174.736 176.000 -0.135 0.000 1.006 118 Q CA -0.724 55.037 55.803 -0.070 0.000 0.880 118 Q CB 2.559 31.247 28.738 -0.084 0.000 1.392 118 Q HN 0.684 nan 8.270 nan 0.000 0.401 119 R N 2.087 122.464 120.500 -0.205 0.000 2.854 119 R HA 0.758 5.098 4.340 0.001 0.000 0.271 119 R C -2.693 173.360 176.300 -0.412 0.000 0.996 119 R CA -1.840 54.022 56.100 -0.397 0.000 0.961 119 R CB 1.293 31.406 30.300 -0.312 0.000 1.182 119 R HN 0.312 nan 8.270 nan 0.000 0.479 120 P HA 0.047 nan 4.420 nan 0.000 0.268 120 P C -0.809 176.364 177.300 -0.212 0.000 1.208 120 P CA -0.142 62.727 63.100 -0.386 0.000 0.777 120 P CB 0.522 31.953 31.700 -0.449 0.000 0.875 128 P HA -0.029 nan 4.420 nan 0.000 0.264 128 P C 0.518 177.793 177.300 -0.043 0.000 1.173 128 P CA 0.571 63.654 63.100 -0.028 0.000 0.761 128 P CB 0.494 32.177 31.700 -0.028 0.000 0.794 129 A N 3.196 126.007 122.820 -0.015 0.000 2.093 129 A HA -0.232 4.089 4.320 0.001 0.000 0.222 129 A C 1.588 179.171 177.584 -0.003 0.000 1.162 129 A CA 2.004 54.042 52.037 0.001 0.000 0.655 129 A CB -0.790 18.227 19.000 0.028 0.000 0.805 129 A HN 0.789 nan 8.150 nan 0.000 0.461 130 N N -2.224 116.463 118.700 -0.022 0.000 2.210 130 N HA 0.031 4.771 4.740 0.001 0.000 0.203 130 N C 0.740 176.217 175.510 -0.055 0.000 1.175 130 N CA 0.051 53.090 53.050 -0.019 0.000 0.894 130 N CB -0.027 38.459 38.487 -0.003 0.000 1.041 130 N HN 0.283 nan 8.380 nan 0.000 0.506 131 K N 1.006 121.355 120.400 -0.085 0.000 2.476 131 K HA 0.222 4.543 4.320 0.001 0.000 0.196 131 K C 1.062 177.541 176.600 -0.202 0.000 1.025 131 K CA -0.174 56.047 56.287 -0.110 0.000 1.138 131 K CB 0.401 32.850 32.500 -0.086 0.000 0.860 131 K HN 0.238 nan 8.250 nan 0.000 0.515 132 R N 0.520 120.843 120.500 -0.296 0.000 2.236 132 R HA 0.001 4.341 4.340 0.001 0.000 0.208 132 R C 0.639 176.534 176.300 -0.675 0.000 1.036 132 R CA 0.467 56.184 56.100 -0.638 0.000 1.001 132 R CB 0.255 30.017 30.300 -0.897 0.000 0.896 132 R HN 0.047 nan 8.270 nan 0.000 0.464 133 S N -0.158 115.373 115.700 -0.282 0.000 2.568 133 S HA 0.641 5.111 4.470 0.001 0.000 0.293 133 S C -0.175 174.393 174.600 -0.052 0.000 1.089 133 S CA -0.918 57.228 58.200 -0.089 0.000 0.945 133 S CB 2.342 65.597 63.200 0.092 0.000 1.077 133 S HN 0.012 nan 8.310 nan 0.000 0.485 134 V N 0.000 119.904 119.914 -0.016 0.000 2.409 134 V HA 0.000 4.120 4.120 0.001 0.000 0.244 134 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 134 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 134 V HN 0.000 nan 8.190 nan 0.000 0.556