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 2qa4_1_G DATA FIRST_RESID 7 DATA SEQUENCE RKTETIPEWK QEEVDAIVEM IESYESVGVV NIAGIPSRQL QDMRRDLHGT DATA SEQUENCE AELRVSRNTL LERALDDVDD GLEDLNGYIT GQVGLIGTDD NPFSLFQELE DATA SEQUENCE ASKTPAPIGA GEVXPNDIVI PEGDTG 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.297 176.300 -0.005 0.000 0.893 7 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 7 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 8 K N 0.007 120.403 120.400 -0.007 0.000 2.128 8 K HA 0.558 4.878 4.320 0.000 0.000 0.254 8 K C -1.054 175.540 176.600 -0.011 0.000 0.872 8 K CA -1.079 55.202 56.287 -0.009 0.000 0.733 8 K CB 0.825 33.317 32.500 -0.014 0.000 1.521 8 K HN 0.391 nan 8.250 nan 0.000 0.406 9 T N 2.143 116.687 114.554 -0.016 0.000 2.733 9 T HA 0.035 4.385 4.350 0.000 0.000 0.294 9 T C 1.009 175.696 174.700 -0.022 0.000 0.956 9 T CA -0.519 61.570 62.100 -0.018 0.000 0.987 9 T CB 1.083 69.937 68.868 -0.024 0.000 0.920 9 T HN 0.595 nan 8.240 nan 0.000 0.470 10 E N 2.959 123.150 120.200 -0.016 0.000 2.017 10 E HA -0.097 4.253 4.350 0.000 0.000 0.193 10 E C 0.451 177.038 176.600 -0.021 0.000 0.997 10 E CA 1.141 57.531 56.400 -0.016 0.000 0.804 10 E CB -0.840 28.854 29.700 -0.010 0.000 0.757 10 E HN 0.430 nan 8.360 nan 0.000 0.448 11 T N 2.084 116.626 114.554 -0.020 0.000 2.897 11 T HA 0.483 4.833 4.350 0.000 0.000 0.294 11 T C 0.259 174.934 174.700 -0.041 0.000 1.004 11 T CA -0.301 61.785 62.100 -0.025 0.000 1.106 11 T CB 0.771 69.630 68.868 -0.015 0.000 0.949 11 T HN 0.096 nan 8.240 nan 0.000 0.520 12 I N 4.370 124.905 120.570 -0.058 0.000 2.362 12 I HA 0.311 4.481 4.170 0.000 0.000 0.289 12 I C -2.077 173.966 176.117 -0.124 0.000 0.994 12 I CA -2.542 58.701 61.300 -0.095 0.000 1.158 12 I CB 1.417 39.358 38.000 -0.099 0.000 1.315 12 I HN 0.387 nan 8.210 nan 0.000 0.451 13 P HA -0.045 nan 4.420 nan 0.000 0.266 13 P C 0.289 177.440 177.300 -0.248 0.000 1.180 13 P CA 0.276 63.242 63.100 -0.223 0.000 0.765 13 P CB 0.685 32.124 31.700 -0.436 0.000 0.806 14 E N 2.059 122.192 120.200 -0.111 0.000 2.028 14 E HA -0.129 4.221 4.350 0.000 0.000 0.190 14 E C 1.860 178.438 176.600 -0.037 0.000 0.984 14 E CA 0.873 57.244 56.400 -0.049 0.000 0.800 14 E CB -0.413 29.309 29.700 0.036 0.000 0.758 14 E HN 0.714 nan 8.360 nan 0.000 0.448 15 W N 2.319 123.621 121.300 0.005 0.000 2.341 15 W HA -0.185 4.475 4.660 0.000 0.000 0.283 15 W C 1.278 177.801 176.519 0.006 0.000 1.215 15 W CA 0.729 58.077 57.345 0.005 0.000 1.211 15 W CB -0.442 29.021 29.460 0.005 0.000 1.131 15 W HN -0.047 nan 8.180 nan 0.000 0.552 16 K N 0.586 120.470 120.400 -0.860 0.000 2.062 16 K HA -0.143 4.177 4.320 0.000 0.000 0.205 16 K C 2.465 178.875 176.600 -0.317 0.000 1.051 16 K CA 1.712 57.479 56.287 -0.867 0.000 0.941 16 K CB -0.304 31.615 32.500 -0.969 0.000 0.719 16 K HN 0.193 nan 8.250 nan 0.000 0.440 17 Q N 0.331 119.997 119.800 -0.223 0.000 2.123 17 Q HA -0.143 4.197 4.340 0.000 0.000 0.199 17 Q C 2.002 177.977 176.000 -0.042 0.000 0.966 17 Q CA 0.931 56.669 55.803 -0.109 0.000 0.845 17 Q CB 0.133 28.818 28.738 -0.088 0.000 0.907 17 Q HN 0.288 nan 8.270 nan 0.000 0.439 18 E N 0.672 120.869 120.200 -0.005 0.000 2.204 18 E HA -0.236 4.114 4.350 0.000 0.000 0.195 18 E C 1.522 178.154 176.600 0.053 0.000 0.990 18 E CA 0.971 57.393 56.400 0.037 0.000 0.821 18 E CB 0.298 30.041 29.700 0.072 0.000 0.750 18 E HN 0.194 nan 8.360 nan 0.000 0.477 19 E N -0.163 120.076 120.200 0.066 0.000 2.060 19 E HA -0.077 4.273 4.350 0.000 0.000 0.189 19 E C 2.051 178.675 176.600 0.041 0.000 0.974 19 E CA 0.884 57.336 56.400 0.086 0.000 0.808 19 E CB -0.116 29.675 29.700 0.153 0.000 0.768 19 E HN 0.050 nan 8.360 nan 0.000 0.453 20 V N 1.762 121.677 119.914 0.001 0.000 2.380 20 V HA -0.285 3.835 4.120 0.000 0.000 0.251 20 V C 1.527 177.623 176.094 0.004 0.000 1.063 20 V CA 2.224 64.519 62.300 -0.009 0.000 1.055 20 V CB -0.543 31.258 31.823 -0.038 0.000 0.657 20 V HN 0.298 nan 8.190 nan 0.000 0.455 21 D N 0.191 120.595 120.400 0.007 0.000 2.146 21 D HA 0.018 4.658 4.640 0.000 0.000 0.209 21 D C 2.264 178.576 176.300 0.020 0.000 0.973 21 D CA 1.504 55.510 54.000 0.010 0.000 0.860 21 D CB -0.542 40.262 40.800 0.006 0.000 1.015 21 D HN 0.390 nan 8.370 nan 0.000 0.465 22 A N 1.115 123.953 122.820 0.029 0.000 2.024 22 A HA -0.149 4.171 4.320 0.000 0.000 0.220 22 A C 2.223 179.831 177.584 0.040 0.000 1.164 22 A CA 0.834 52.892 52.037 0.035 0.000 0.643 22 A CB -0.796 18.231 19.000 0.045 0.000 0.806 22 A HN 0.313 nan 8.150 nan 0.000 0.451 23 I N -0.703 119.893 120.570 0.043 0.000 2.546 23 I HA -0.125 4.045 4.170 0.000 0.000 0.255 23 I C 1.869 178.013 176.117 0.045 0.000 1.163 23 I CA 0.906 62.235 61.300 0.049 0.000 1.457 23 I CB 0.119 38.148 38.000 0.049 0.000 1.092 23 I HN 0.150 nan 8.210 nan 0.000 0.434 24 V N 0.822 120.755 119.914 0.032 0.000 2.667 24 V HA -0.229 3.891 4.120 0.000 0.000 0.252 24 V C 2.301 178.410 176.094 0.025 0.000 1.065 24 V CA 1.827 64.143 62.300 0.028 0.000 1.083 24 V CB -0.598 31.235 31.823 0.017 0.000 0.692 24 V HN 0.492 nan 8.190 nan 0.000 0.468 25 E N -0.244 119.968 120.200 0.020 0.000 2.204 25 E HA -0.229 4.121 4.350 0.000 0.000 0.195 25 E C 2.223 178.825 176.600 0.003 0.000 0.990 25 E CA 1.185 57.588 56.400 0.005 0.000 0.821 25 E CB 0.011 29.712 29.700 0.002 0.000 0.750 25 E HN 0.381 nan 8.360 nan 0.000 0.477 26 M N 0.199 119.826 119.600 0.045 0.000 2.193 26 M HA -0.087 4.393 4.480 0.000 0.000 0.265 26 M C 2.206 178.592 176.300 0.144 0.000 1.071 26 M CA 0.816 56.179 55.300 0.106 0.000 1.140 26 M CB -0.456 32.234 32.600 0.150 0.000 1.369 26 M HN 0.231 nan 8.290 nan 0.000 0.423 27 I N 0.303 120.933 120.570 0.101 0.000 2.353 27 I HA -0.200 3.970 4.170 0.000 0.000 0.248 27 I C 2.201 178.361 176.117 0.072 0.000 1.119 27 I CA 1.199 62.559 61.300 0.099 0.000 1.417 27 I CB -0.959 37.081 38.000 0.066 0.000 1.078 27 I HN 0.383 nan 8.210 nan 0.000 0.421 28 E N 0.344 120.563 120.200 0.033 0.000 2.058 28 E HA -0.126 4.224 4.350 0.000 0.000 0.194 28 E C 1.215 177.808 176.600 -0.013 0.000 0.997 28 E CA 0.850 57.255 56.400 0.008 0.000 0.801 28 E CB 0.094 29.790 29.700 -0.007 0.000 0.746 28 E HN 0.370 nan 8.360 nan 0.000 0.450 29 S N -0.786 114.874 115.700 -0.066 0.000 2.625 29 S HA 0.154 4.624 4.470 0.000 0.000 0.258 29 S C -0.258 174.292 174.600 -0.084 0.000 1.256 29 S CA -0.369 57.714 58.200 -0.195 0.000 0.983 29 S CB 0.256 63.176 63.200 -0.468 0.000 1.032 29 S HN 0.207 nan 8.310 nan 0.000 0.572 30 Y N -0.074 120.235 120.300 0.015 0.000 2.925 30 Y HA -0.241 4.309 4.550 0.000 0.000 0.464 30 Y C 0.429 176.338 175.900 0.015 0.000 1.216 30 Y CA 0.398 58.508 58.100 0.016 0.000 2.433 30 Y CB -0.688 37.782 38.460 0.016 0.000 1.252 30 Y HN 0.721 nan 8.280 nan 0.000 0.636 31 E N 0.432 120.751 120.200 0.199 0.000 3.191 31 E HA 0.445 4.795 4.350 0.000 0.000 0.303 31 E C -0.681 175.972 176.600 0.088 0.000 1.197 31 E CA 0.335 56.801 56.400 0.110 0.000 0.901 31 E CB 0.243 29.997 29.700 0.089 0.000 1.446 31 E HN 0.801 nan 8.360 nan 0.000 0.385 32 S N -0.970 114.777 115.700 0.079 0.000 3.405 32 S HA -0.186 4.284 4.470 0.000 0.000 0.373 32 S C -0.155 174.475 174.600 0.050 0.000 0.939 32 S CA 0.555 58.791 58.200 0.059 0.000 1.295 32 S CB -1.813 61.413 63.200 0.044 0.000 0.919 32 S HN 0.181 nan 8.310 nan 0.000 0.535 33 V N -0.006 119.943 119.914 0.058 0.000 2.971 33 V HA 0.913 5.033 4.120 0.000 0.000 0.309 33 V C 0.484 176.574 176.094 -0.006 0.000 1.130 33 V CA -0.090 62.217 62.300 0.012 0.000 0.964 33 V CB 2.308 34.124 31.823 -0.013 0.000 1.029 33 V HN 1.507 nan 8.190 nan 0.000 0.427 34 G N 2.533 111.312 108.800 -0.036 0.000 3.100 34 G HA2 0.267 4.227 3.960 0.000 0.000 0.233 34 G HA3 0.267 4.227 3.960 0.000 0.000 0.233 34 G C -1.287 173.593 174.900 -0.033 0.000 3.794 34 G CA -0.490 44.588 45.100 -0.036 0.000 0.453 34 G HN 0.616 nan 8.290 nan 0.000 0.329 35 V N 2.264 122.148 119.914 -0.050 0.000 2.368 35 V HA 0.265 4.385 4.120 0.000 0.000 0.266 35 V C 1.220 177.297 176.094 -0.028 0.000 1.045 35 V CA -0.649 61.624 62.300 -0.045 0.000 0.899 35 V CB 1.363 33.152 31.823 -0.056 0.000 1.006 35 V HN 0.542 nan 8.190 nan 0.000 0.470 36 V N 6.623 126.530 119.914 -0.012 0.000 2.625 36 V HA -0.031 4.089 4.120 0.000 0.000 0.305 36 V C 0.588 176.686 176.094 0.006 0.000 1.055 36 V CA 0.574 62.879 62.300 0.009 0.000 1.209 36 V CB -0.546 31.297 31.823 0.034 0.000 0.877 36 V HN 0.909 nan 8.190 nan 0.000 0.489 37 N N 3.783 122.487 118.700 0.007 0.000 2.531 37 N HA 0.659 5.399 4.740 0.000 0.000 0.290 37 N C -0.805 174.713 175.510 0.013 0.000 1.257 37 N CA -0.655 52.398 53.050 0.006 0.000 0.863 37 N CB 2.774 41.260 38.487 -0.003 0.000 1.320 37 N HN 0.593 nan 8.380 nan 0.000 0.538 38 I N 0.803 121.379 120.570 0.011 0.000 2.476 38 I HA 0.453 4.623 4.170 0.000 0.000 0.281 38 I C -0.180 175.942 176.117 0.008 0.000 1.040 38 I CA -0.342 60.966 61.300 0.013 0.000 1.094 38 I CB 0.910 38.920 38.000 0.016 0.000 1.219 38 I HN 0.629 nan 8.210 nan 0.000 0.450 39 A N 4.327 127.151 122.820 0.007 0.000 2.275 39 A HA 0.856 5.176 4.320 0.000 0.000 0.282 39 A C 0.834 178.421 177.584 0.005 0.000 1.275 39 A CA 0.323 52.363 52.037 0.005 0.000 0.842 39 A CB 0.295 19.298 19.000 0.005 0.000 1.280 39 A HN 1.135 nan 8.150 nan 0.000 0.508 40 G N -1.626 107.176 108.800 0.003 0.000 4.112 40 G HA2 0.293 4.253 3.960 0.000 0.000 0.223 40 G HA3 0.293 4.253 3.960 0.000 0.000 0.223 40 G C -0.508 174.393 174.900 0.001 0.000 0.883 40 G CA -0.098 45.003 45.100 0.003 0.000 1.195 40 G HN 0.520 nan 8.290 nan 0.000 0.730 41 I N 0.484 121.054 120.570 -0.000 0.000 2.730 41 I HA 0.458 4.628 4.170 0.000 0.000 0.298 41 I C -2.115 174.001 176.117 -0.002 0.000 1.089 41 I CA -2.442 58.857 61.300 -0.002 0.000 1.041 41 I CB 2.271 40.270 38.000 -0.003 0.000 1.235 41 I HN -0.143 nan 8.210 nan 0.000 0.423 42 P HA 0.083 nan 4.420 nan 0.000 0.270 42 P C 0.559 177.857 177.300 -0.004 0.000 1.223 42 P CA -0.244 62.854 63.100 -0.003 0.000 0.785 42 P CB 0.586 32.283 31.700 -0.003 0.000 0.923 43 S N 0.873 116.571 115.700 -0.003 0.000 2.436 43 S HA -0.132 4.338 4.470 0.000 0.000 0.228 43 S C 1.817 176.415 174.600 -0.003 0.000 1.014 43 S CA 0.493 58.691 58.200 -0.003 0.000 0.950 43 S CB -0.403 62.795 63.200 -0.003 0.000 0.784 43 S HN 0.348 nan 8.310 nan 0.000 0.504 44 R N 1.348 121.846 120.500 -0.003 0.000 2.148 44 R HA 0.092 4.432 4.340 0.000 0.000 0.227 44 R C 2.186 178.483 176.300 -0.005 0.000 1.103 44 R CA 1.597 57.695 56.100 -0.004 0.000 0.983 44 R CB -0.723 29.575 30.300 -0.003 0.000 0.874 44 R HN 0.455 nan 8.270 nan 0.000 0.451 45 Q N -0.605 119.192 119.800 -0.006 0.000 2.297 45 Q HA 0.219 4.559 4.340 0.000 0.000 0.203 45 Q C 1.842 177.836 176.000 -0.011 0.000 0.931 45 Q CA 0.680 56.478 55.803 -0.008 0.000 0.885 45 Q CB 0.119 28.853 28.738 -0.007 0.000 0.991 45 Q HN 0.328 nan 8.270 nan 0.000 0.498 46 L N 0.272 121.489 121.223 -0.009 0.000 2.131 46 L HA -0.223 4.117 4.340 0.000 0.000 0.210 46 L C 1.921 178.782 176.870 -0.015 0.000 1.092 46 L CA 1.307 56.141 54.840 -0.011 0.000 0.759 46 L CB -0.112 41.943 42.059 -0.006 0.000 0.903 46 L HN 0.362 nan 8.230 nan 0.000 0.435 47 Q N -0.948 118.845 119.800 -0.013 0.000 2.331 47 Q HA -0.154 4.186 4.340 0.000 0.000 0.203 47 Q C 1.391 177.376 176.000 -0.025 0.000 0.944 47 Q CA 0.824 56.618 55.803 -0.016 0.000 0.892 47 Q CB 0.091 28.826 28.738 -0.005 0.000 0.983 47 Q HN 0.416 nan 8.270 nan 0.000 0.482 48 D N 0.966 121.354 120.400 -0.021 0.000 2.178 48 D HA -0.123 4.517 4.640 0.000 0.000 0.202 48 D C 1.818 178.099 176.300 -0.032 0.000 0.974 48 D CA 1.151 55.137 54.000 -0.023 0.000 0.841 48 D CB 0.097 40.886 40.800 -0.017 0.000 0.953 48 D HN 0.368 nan 8.370 nan 0.000 0.478 49 M N -1.909 117.671 119.600 -0.032 0.000 2.492 49 M HA 0.248 4.728 4.480 0.000 0.000 0.255 49 M C 1.556 177.825 176.300 -0.052 0.000 1.139 49 M CA 0.494 55.770 55.300 -0.039 0.000 1.096 49 M CB 0.344 32.925 32.600 -0.031 0.000 1.360 49 M HN -0.279 nan 8.290 nan 0.000 0.480 50 R N 1.063 121.532 120.500 -0.053 0.000 2.307 50 R HA 0.137 4.477 4.340 0.000 0.000 0.199 50 R C 1.709 177.936 176.300 -0.122 0.000 1.000 50 R CA 0.344 56.403 56.100 -0.068 0.000 1.023 50 R CB -0.112 30.162 30.300 -0.044 0.000 0.908 50 R HN 0.506 nan 8.270 nan 0.000 0.473 51 R N 0.764 121.195 120.500 -0.115 0.000 2.285 51 R HA -0.049 4.291 4.340 0.000 0.000 0.213 51 R C -0.235 175.960 176.300 -0.175 0.000 1.068 51 R CA 0.489 56.490 56.100 -0.164 0.000 1.004 51 R CB -0.012 30.227 30.300 -0.101 0.000 0.873 51 R HN 0.152 nan 8.270 nan 0.000 0.467 52 D N 2.409 122.735 120.400 -0.124 0.000 2.383 52 D HA -0.008 4.632 4.640 0.000 0.000 0.275 52 D C -0.092 176.125 176.300 -0.139 0.000 1.344 52 D CA 0.593 54.533 54.000 -0.100 0.000 0.984 52 D CB 0.133 40.887 40.800 -0.077 0.000 1.104 52 D HN 0.046 nan 8.370 nan 0.000 0.524 53 L N 1.451 122.586 121.223 -0.146 0.000 2.418 53 L HA 0.235 4.575 4.340 0.000 0.000 0.265 53 L C 0.999 177.876 176.870 0.011 0.000 1.143 53 L CA -0.894 53.842 54.840 -0.173 0.000 0.809 53 L CB 0.123 42.105 42.059 -0.128 0.000 1.124 53 L HN 0.270 nan 8.230 nan 0.000 0.456 54 H N 1.516 120.598 119.070 0.021 0.000 3.204 54 H HA 0.011 4.567 4.556 0.000 0.000 0.278 54 H C 0.841 176.195 175.328 0.043 0.000 0.879 54 H CA 0.893 56.962 56.048 0.036 0.000 1.410 54 H CB -0.083 29.698 29.762 0.031 0.000 1.322 54 H HN 0.990 nan 8.280 nan 0.000 0.544 55 G N 2.212 111.105 108.800 0.155 0.000 4.983 55 G HA2 -0.000 3.960 3.960 0.000 0.000 0.209 55 G HA3 -0.000 3.960 3.960 0.000 0.000 0.209 55 G C 0.627 175.597 174.900 0.117 0.000 0.863 55 G CA -0.004 45.177 45.100 0.134 0.000 0.793 55 G HN 0.553 nan 8.290 nan 0.000 0.341 56 T N -0.032 114.575 114.554 0.088 0.000 2.986 56 T HA 0.647 4.997 4.350 0.000 0.000 0.264 56 T C 0.404 175.099 174.700 -0.009 0.000 0.964 56 T CA 0.902 63.025 62.100 0.039 0.000 0.895 56 T CB 1.203 70.079 68.868 0.013 0.000 1.163 56 T HN 1.202 nan 8.240 nan 0.000 0.517 57 A N 1.248 124.066 122.820 -0.003 0.000 2.560 57 A HA 0.677 4.997 4.320 0.000 0.000 0.300 57 A C -1.570 175.987 177.584 -0.044 0.000 1.062 57 A CA -0.684 51.304 52.037 -0.082 0.000 0.767 57 A CB 1.331 20.281 19.000 -0.083 0.000 1.288 57 A HN 0.153 nan 8.150 nan 0.000 0.396 58 E N 1.288 121.417 120.200 -0.119 0.000 2.275 58 E HA 0.587 4.937 4.350 0.000 0.000 0.270 58 E C -1.900 174.671 176.600 -0.050 0.000 0.882 58 E CA -0.672 55.726 56.400 -0.004 0.000 0.758 58 E CB 1.800 31.619 29.700 0.199 0.000 1.195 58 E HN 0.792 nan 8.360 nan 0.000 0.419 59 L N 4.680 125.900 121.223 -0.005 0.000 2.307 59 L HA 0.546 4.886 4.340 0.000 0.000 0.284 59 L C -1.088 175.798 176.870 0.026 0.000 1.023 59 L CA -0.311 54.526 54.840 -0.006 0.000 0.810 59 L CB 1.011 43.064 42.059 -0.010 0.000 1.231 59 L HN 0.554 nan 8.230 nan 0.000 0.423 60 R N 4.822 125.340 120.500 0.030 0.000 2.360 60 R HA 0.788 5.128 4.340 0.000 0.000 0.318 60 R C -1.748 174.575 176.300 0.038 0.000 0.950 60 R CA -0.818 55.310 56.100 0.046 0.000 0.837 60 R CB 1.277 31.614 30.300 0.063 0.000 1.165 60 R HN 0.392 nan 8.270 nan 0.000 0.458 61 V N 2.023 121.960 119.914 0.039 0.000 2.715 61 V HA 0.771 4.891 4.120 0.000 0.000 0.310 61 V C -0.038 176.085 176.094 0.050 0.000 1.054 61 V CA -0.458 61.864 62.300 0.037 0.000 0.928 61 V CB 1.519 33.358 31.823 0.028 0.000 1.007 61 V HN 1.126 nan 8.190 nan 0.000 0.437 62 S N 3.011 118.745 115.700 0.056 0.000 2.660 62 S HA 0.467 4.937 4.470 0.000 0.000 0.264 62 S C -1.041 173.608 174.600 0.080 0.000 1.131 62 S CA -1.245 57.003 58.200 0.079 0.000 0.846 62 S CB 1.150 64.408 63.200 0.096 0.000 1.151 62 S HN 0.604 nan 8.310 nan 0.000 0.486 63 R N 1.682 122.249 120.500 0.112 0.000 2.458 63 R HA 0.141 4.481 4.340 0.000 0.000 0.303 63 R C 0.581 176.923 176.300 0.069 0.000 1.013 63 R CA 0.479 56.639 56.100 0.099 0.000 1.026 63 R CB -0.192 30.191 30.300 0.139 0.000 0.948 63 R HN 0.770 nan 8.270 nan 0.000 0.417 64 N N 0.929 119.660 118.700 0.052 0.000 2.635 64 N HA -0.114 4.626 4.740 0.000 0.000 0.191 64 N C 0.501 176.031 175.510 0.033 0.000 1.155 64 N CA 0.803 53.877 53.050 0.040 0.000 0.927 64 N CB 0.114 38.621 38.487 0.033 0.000 0.976 64 N HN 0.400 nan 8.380 nan 0.000 0.448 65 T N 0.274 114.848 114.554 0.033 0.000 2.937 65 T HA 0.143 4.493 4.350 0.000 0.000 0.260 65 T C 1.622 176.329 174.700 0.012 0.000 1.051 65 T CA 0.467 62.578 62.100 0.019 0.000 1.141 65 T CB -0.072 68.805 68.868 0.014 0.000 0.879 65 T HN 0.190 nan 8.240 nan 0.000 0.459 66 L N 0.472 121.706 121.223 0.020 0.000 2.131 66 L HA 0.123 4.463 4.340 0.000 0.000 0.206 66 L C 2.388 179.272 176.870 0.022 0.000 1.087 66 L CA 0.807 55.654 54.840 0.012 0.000 0.767 66 L CB -0.688 41.386 42.059 0.025 0.000 0.917 66 L HN 0.217 nan 8.230 nan 0.000 0.441 67 L N 0.093 121.337 121.223 0.033 0.000 2.046 67 L HA -0.216 4.124 4.340 0.000 0.000 0.208 67 L C 2.666 179.553 176.870 0.028 0.000 1.077 67 L CA 1.369 56.230 54.840 0.035 0.000 0.747 67 L CB -0.452 41.630 42.059 0.038 0.000 0.896 67 L HN 0.356 nan 8.230 nan 0.000 0.432 68 E N 0.617 120.831 120.200 0.024 0.000 2.021 68 E HA -0.268 4.082 4.350 0.000 0.000 0.200 68 E C 2.348 178.957 176.600 0.015 0.000 1.015 68 E CA 1.471 57.883 56.400 0.020 0.000 0.824 68 E CB -0.037 29.672 29.700 0.015 0.000 0.762 68 E HN 0.305 nan 8.360 nan 0.000 0.454 69 R N 0.013 120.517 120.500 0.007 0.000 2.127 69 R HA -0.151 4.189 4.340 0.000 0.000 0.238 69 R C 2.398 178.701 176.300 0.005 0.000 1.134 69 R CA 0.937 57.038 56.100 0.001 0.000 0.975 69 R CB -0.440 29.854 30.300 -0.010 0.000 0.865 69 R HN 0.287 nan 8.270 nan 0.000 0.447 70 A N 1.311 124.138 122.820 0.011 0.000 1.940 70 A HA -0.125 4.195 4.320 0.000 0.000 0.219 70 A C 2.188 179.784 177.584 0.020 0.000 1.176 70 A CA 1.167 53.214 52.037 0.016 0.000 0.631 70 A CB -0.388 18.627 19.000 0.025 0.000 0.814 70 A HN 0.184 nan 8.150 nan 0.000 0.446 71 L N -0.799 120.437 121.223 0.022 0.000 2.131 71 L HA -0.089 4.251 4.340 0.000 0.000 0.206 71 L C 1.738 178.620 176.870 0.019 0.000 1.087 71 L CA 0.910 55.765 54.840 0.024 0.000 0.767 71 L CB -0.643 41.433 42.059 0.028 0.000 0.917 71 L HN 0.248 nan 8.230 nan 0.000 0.441 72 D N 0.393 120.802 120.400 0.015 0.000 2.221 72 D HA -0.176 4.464 4.640 0.000 0.000 0.204 72 D C 1.472 177.777 176.300 0.009 0.000 0.982 72 D CA 1.136 55.143 54.000 0.011 0.000 0.857 72 D CB -0.155 40.649 40.800 0.006 0.000 0.934 72 D HN 0.349 nan 8.370 nan 0.000 0.475 73 D N -0.136 120.269 120.400 0.008 0.000 2.323 73 D HA -0.012 4.628 4.640 0.000 0.000 0.209 73 D C 0.394 176.700 176.300 0.010 0.000 0.973 73 D CA 0.234 54.238 54.000 0.007 0.000 0.874 73 D CB 0.576 41.379 40.800 0.005 0.000 0.930 73 D HN 0.064 nan 8.370 nan 0.000 0.521 74 V N 2.867 122.789 119.914 0.014 0.000 2.333 74 V HA 0.051 4.171 4.120 0.000 0.000 0.274 74 V C 0.869 176.972 176.094 0.016 0.000 1.028 74 V CA -0.683 61.627 62.300 0.016 0.000 0.851 74 V CB 1.594 33.430 31.823 0.022 0.000 1.000 74 V HN -0.122 nan 8.190 nan 0.000 0.456 75 D N 2.382 122.791 120.400 0.014 0.000 2.242 75 D HA -0.185 4.455 4.640 0.000 0.000 0.190 75 D C 0.450 176.760 176.300 0.016 0.000 1.012 75 D CA 1.836 55.844 54.000 0.014 0.000 0.875 75 D CB 0.109 40.916 40.800 0.012 0.000 0.922 75 D HN 0.633 nan 8.370 nan 0.000 0.448 76 D N -1.285 119.126 120.400 0.018 0.000 2.193 76 D HA 0.459 5.099 4.640 0.000 0.000 0.244 76 D C 1.171 177.484 176.300 0.022 0.000 1.064 76 D CA -0.047 53.965 54.000 0.020 0.000 0.845 76 D CB 1.665 42.477 40.800 0.019 0.000 1.148 76 D HN 0.242 nan 8.370 nan 0.000 0.464 77 G N 1.436 110.250 108.800 0.023 0.000 2.135 77 G HA2 -0.223 3.737 3.960 0.000 0.000 0.183 77 G HA3 -0.223 3.737 3.960 0.000 0.000 0.183 77 G C 0.534 175.453 174.900 0.031 0.000 1.004 77 G CA 0.035 45.150 45.100 0.026 0.000 0.677 77 G HN 0.510 nan 8.290 nan 0.000 0.512 78 L N -0.080 121.161 121.223 0.029 0.000 2.084 78 L HA 0.167 4.507 4.340 0.000 0.000 0.202 78 L C 2.639 179.531 176.870 0.037 0.000 1.074 78 L CA 1.891 56.748 54.840 0.029 0.000 0.757 78 L CB -0.242 41.830 42.059 0.022 0.000 0.918 78 L HN 0.427 nan 8.230 nan 0.000 0.444 79 E N -0.089 120.135 120.200 0.040 0.000 2.273 79 E HA -0.320 4.030 4.350 0.000 0.000 0.198 79 E C 1.512 178.165 176.600 0.087 0.000 1.002 79 E CA 1.321 57.753 56.400 0.053 0.000 0.828 79 E CB -0.258 29.473 29.700 0.052 0.000 0.747 79 E HN 0.524 nan 8.360 nan 0.000 0.491 80 D N 0.980 121.429 120.400 0.083 0.000 2.182 80 D HA -0.174 4.466 4.640 0.000 0.000 0.201 80 D C 1.789 178.167 176.300 0.129 0.000 0.986 80 D CA 1.129 55.195 54.000 0.109 0.000 0.847 80 D CB 0.087 40.921 40.800 0.057 0.000 0.942 80 D HN 0.288 nan 8.370 nan 0.000 0.467 81 L N -1.199 120.071 121.223 0.079 0.000 2.202 81 L HA 0.251 4.591 4.340 0.000 0.000 0.205 81 L C 2.082 178.974 176.870 0.035 0.000 1.083 81 L CA 0.677 55.553 54.840 0.060 0.000 0.790 81 L CB -1.170 40.912 42.059 0.039 0.000 0.942 81 L HN -0.177 nan 8.230 nan 0.000 0.452 82 N N 1.371 120.083 118.700 0.022 0.000 2.036 82 N HA -0.150 4.590 4.740 0.000 0.000 0.195 82 N C 1.806 177.276 175.510 -0.066 0.000 1.037 82 N CA 2.072 55.114 53.050 -0.014 0.000 0.855 82 N CB -0.573 37.906 38.487 -0.013 0.000 1.033 82 N HN 0.557 nan 8.380 nan 0.000 0.423 83 G N -2.477 106.250 108.800 -0.121 0.000 2.833 83 G HA2 -0.005 3.955 3.960 0.000 0.000 0.210 83 G HA3 -0.005 3.955 3.960 0.000 0.000 0.210 83 G C 0.985 175.577 174.900 -0.514 0.000 1.139 83 G CA -0.039 44.866 45.100 -0.325 0.000 0.771 83 G HN 0.226 nan 8.290 nan 0.000 0.535 84 Y N 0.062 120.359 120.300 -0.005 0.000 2.284 84 Y HA 0.391 4.941 4.550 0.000 0.000 0.293 84 Y C 1.362 177.259 175.900 -0.006 0.000 1.140 84 Y CA -0.656 57.440 58.100 -0.007 0.000 1.153 84 Y CB 0.099 38.553 38.460 -0.010 0.000 1.114 84 Y HN -0.024 nan 8.280 nan 0.000 0.521 85 I N 2.274 122.929 120.570 0.141 0.000 2.460 85 I HA 0.051 4.221 4.170 0.000 0.000 0.297 85 I C -0.965 175.172 176.117 0.034 0.000 1.139 85 I CA 1.035 62.380 61.300 0.074 0.000 1.340 85 I CB -0.559 37.480 38.000 0.066 0.000 1.444 85 I HN 0.149 nan 8.210 nan 0.000 0.557 86 T N 5.927 120.495 114.554 0.023 0.000 2.949 86 T HA 0.540 4.890 4.350 0.000 0.000 0.300 86 T C -0.188 174.519 174.700 0.012 0.000 0.988 86 T CA 0.165 62.269 62.100 0.007 0.000 0.993 86 T CB 1.264 70.125 68.868 -0.012 0.000 0.984 86 T HN 0.987 nan 8.240 nan 0.000 0.442 87 G N 2.925 111.733 108.800 0.013 0.000 3.188 87 G HA2 -0.032 3.928 3.960 0.000 0.000 0.683 87 G HA3 -0.032 3.928 3.960 0.000 0.000 0.683 87 G C -0.173 174.737 174.900 0.017 0.000 1.164 87 G CA 0.285 45.393 45.100 0.014 0.000 1.059 87 G HN 1.152 nan 8.290 nan 0.000 0.570 88 Q N -1.466 118.344 119.800 0.017 0.000 2.457 88 Q HA -0.008 4.332 4.340 0.000 0.000 0.333 88 Q C -0.036 175.975 176.000 0.019 0.000 1.448 88 Q CA 1.363 57.176 55.803 0.017 0.000 0.891 88 Q CB -1.255 27.491 28.738 0.013 0.000 1.142 88 Q HN 2.180 nan 8.270 nan 0.000 0.375 89 V N 0.337 120.265 119.914 0.022 0.000 3.103 89 V HA 1.027 5.147 4.120 0.000 0.000 0.318 89 V C 0.138 176.245 176.094 0.023 0.000 1.114 89 V CA 0.199 62.514 62.300 0.024 0.000 1.020 89 V CB 2.376 34.216 31.823 0.028 0.000 1.085 89 V HN 0.798 nan 8.190 nan 0.000 0.446 90 G N 3.811 112.624 108.800 0.020 0.000 2.167 90 G HA2 0.392 4.352 3.960 0.000 0.000 0.300 90 G HA3 0.392 4.352 3.960 0.000 0.000 0.300 90 G C -1.333 173.574 174.900 0.012 0.000 1.842 90 G CA -0.544 44.567 45.100 0.018 0.000 1.035 90 G HN 0.734 nan 8.290 nan 0.000 0.489 91 L N 1.583 122.816 121.223 0.016 0.000 2.476 91 L HA 0.571 4.911 4.340 0.000 0.000 0.264 91 L C 1.188 178.050 176.870 -0.012 0.000 1.224 91 L CA -0.005 54.839 54.840 0.007 0.000 0.821 91 L CB 0.623 42.693 42.059 0.019 0.000 1.101 91 L HN 0.630 nan 8.230 nan 0.000 0.488 92 I N -2.120 118.426 120.570 -0.040 0.000 3.690 92 I HA 1.002 5.172 4.170 0.000 0.000 0.280 92 I C -0.102 175.927 176.117 -0.147 0.000 1.145 92 I CA -0.994 60.251 61.300 -0.092 0.000 1.144 92 I CB 1.949 39.884 38.000 -0.108 0.000 1.378 92 I HN 0.505 nan 8.210 nan 0.000 0.478 93 G N 0.805 109.406 108.800 -0.333 0.000 2.174 93 G HA2 0.487 4.447 3.960 0.000 0.000 0.312 93 G HA3 0.487 4.447 3.960 0.000 0.000 0.312 93 G C -1.094 173.104 174.900 -1.170 0.000 1.663 93 G CA -0.065 44.722 45.100 -0.522 0.000 0.920 93 G HN 1.020 nan 8.290 nan 0.000 0.664 94 T N -0.876 113.311 114.554 -0.612 0.000 2.956 94 T HA 0.538 4.888 4.350 0.000 0.000 0.312 94 T C 0.158 174.859 174.700 0.001 0.000 1.151 94 T CA -0.350 61.518 62.100 -0.387 0.000 1.024 94 T CB 2.103 70.850 68.868 -0.201 0.000 1.140 94 T HN 0.390 nan 8.240 nan 0.000 0.473 95 D N 0.379 120.891 120.400 0.187 0.000 2.352 95 D HA 0.111 4.751 4.640 0.000 0.000 0.232 95 D C 0.065 176.418 176.300 0.088 0.000 1.055 95 D CA -0.043 54.057 54.000 0.167 0.000 0.891 95 D CB -0.247 40.654 40.800 0.169 0.000 0.897 95 D HN 0.508 nan 8.370 nan 0.000 0.529 96 D N 0.205 120.638 120.400 0.055 0.000 2.380 96 D HA 0.104 4.744 4.640 0.000 0.000 0.254 96 D C 0.089 176.425 176.300 0.059 0.000 1.288 96 D CA -0.373 53.653 54.000 0.044 0.000 1.008 96 D CB 0.192 41.005 40.800 0.021 0.000 1.099 96 D HN -0.029 nan 8.370 nan 0.000 0.537 97 N N -0.373 118.372 118.700 0.075 0.000 2.497 97 N HA 0.145 4.885 4.740 0.000 0.000 0.271 97 N C -2.151 173.462 175.510 0.172 0.000 1.142 97 N CA -1.217 51.910 53.050 0.127 0.000 0.965 97 N CB 1.084 39.650 38.487 0.130 0.000 1.077 97 N HN -0.006 nan 8.380 nan 0.000 0.462 98 P HA 0.003 nan 4.420 nan 0.000 0.250 98 P C -0.435 176.899 177.300 0.057 0.000 1.239 98 P CA 0.967 64.144 63.100 0.129 0.000 0.756 98 P CB 0.008 31.787 31.700 0.132 0.000 1.013 99 F N -1.767 118.244 119.950 0.102 0.000 2.496 99 F HA 0.023 4.550 4.527 0.000 0.000 0.274 99 F C 2.182 178.109 175.800 0.211 0.000 0.924 99 F CA 0.531 58.670 58.000 0.232 0.000 1.147 99 F CB -1.082 38.037 39.000 0.198 0.000 0.969 99 F HN -0.226 nan 8.300 nan 0.000 0.749 100 S N 0.852 116.703 115.700 0.251 0.000 2.559 100 S HA -0.137 4.333 4.470 0.000 0.000 0.250 100 S C 1.631 176.193 174.600 -0.063 0.000 0.977 100 S CA 0.957 59.179 58.200 0.036 0.000 0.958 100 S CB -0.915 62.306 63.200 0.034 0.000 0.751 100 S HN 0.368 nan 8.310 nan 0.000 0.534 101 L N 0.068 121.287 121.223 -0.007 0.000 2.121 101 L HA 0.151 4.491 4.340 0.000 0.000 0.200 101 L C 2.462 179.288 176.870 -0.073 0.000 1.077 101 L CA 1.147 55.963 54.840 -0.039 0.000 0.766 101 L CB -0.838 41.219 42.059 -0.003 0.000 0.931 101 L HN 0.444 nan 8.230 nan 0.000 0.452 102 F N 0.929 120.852 119.950 -0.046 0.000 2.135 102 F HA -0.331 4.196 4.527 0.000 0.000 0.300 102 F C 2.212 177.999 175.800 -0.022 0.000 1.074 102 F CA 1.618 59.589 58.000 -0.047 0.000 1.262 102 F CB -0.936 38.023 39.000 -0.067 0.000 1.013 102 F HN 0.119 nan 8.300 nan 0.000 0.489 103 Q N 0.449 119.670 119.800 -0.965 0.000 1.946 103 Q HA -0.177 4.163 4.340 0.000 0.000 0.199 103 Q C 2.318 178.140 176.000 -0.297 0.000 0.979 103 Q CA 1.513 56.882 55.803 -0.723 0.000 0.834 103 Q CB -0.576 27.701 28.738 -0.769 0.000 0.899 103 Q HN 0.653 nan 8.270 nan 0.000 0.431 104 E N 0.877 120.934 120.200 -0.238 0.000 2.068 104 E HA -0.249 4.101 4.350 0.000 0.000 0.207 104 E C 2.033 178.575 176.600 -0.097 0.000 1.032 104 E CA 1.345 57.663 56.400 -0.136 0.000 0.839 104 E CB -0.145 29.489 29.700 -0.109 0.000 0.758 104 E HN 0.242 nan 8.360 nan 0.000 0.457 105 L N 0.375 121.548 121.223 -0.083 0.000 2.046 105 L HA -0.176 4.164 4.340 0.000 0.000 0.208 105 L C 2.575 179.426 176.870 -0.032 0.000 1.077 105 L CA 1.031 55.842 54.840 -0.048 0.000 0.747 105 L CB -0.269 41.772 42.059 -0.031 0.000 0.896 105 L HN 0.192 nan 8.230 nan 0.000 0.432 106 E N -0.319 119.866 120.200 -0.025 0.000 2.190 106 E HA -0.012 4.338 4.350 0.000 0.000 0.191 106 E C 2.237 178.828 176.600 -0.015 0.000 0.978 106 E CA 0.883 57.281 56.400 -0.003 0.000 0.839 106 E CB 0.042 29.764 29.700 0.037 0.000 0.787 106 E HN 0.349 nan 8.360 nan 0.000 0.473 107 A N 0.955 123.751 122.820 -0.039 0.000 1.958 107 A HA -0.166 4.154 4.320 0.000 0.000 0.221 107 A C 2.038 179.602 177.584 -0.033 0.000 1.178 107 A CA 1.472 53.484 52.037 -0.041 0.000 0.642 107 A CB -0.490 18.471 19.000 -0.064 0.000 0.816 107 A HN 0.092 nan 8.150 nan 0.000 0.453 108 S N -0.036 115.642 115.700 -0.036 0.000 4.069 108 S HA 0.355 4.825 4.470 0.000 0.000 0.192 108 S C -0.207 174.379 174.600 -0.024 0.000 1.441 108 S CA 0.007 58.187 58.200 -0.034 0.000 0.994 108 S CB -0.641 62.534 63.200 -0.040 0.000 1.456 108 S HN 0.399 nan 8.310 nan 0.000 0.458 109 K N 1.211 121.600 120.400 -0.019 0.000 2.435 109 K HA 0.351 4.671 4.320 0.000 0.000 0.251 109 K C -0.265 176.329 176.600 -0.010 0.000 0.954 109 K CA -0.713 55.566 56.287 -0.012 0.000 0.820 109 K CB 1.259 33.754 32.500 -0.008 0.000 1.292 109 K HN 0.191 nan 8.250 nan 0.000 0.436 110 T N 1.500 116.049 114.554 -0.008 0.000 2.596 110 T HA -0.048 4.302 4.350 0.000 0.000 0.252 110 T C -1.180 173.518 174.700 -0.004 0.000 1.033 110 T CA -0.718 61.379 62.100 -0.006 0.000 1.215 110 T CB -0.195 68.670 68.868 -0.004 0.000 1.011 110 T HN 0.416 nan 8.240 nan 0.000 0.498 111 P HA -0.308 nan 4.420 nan 0.000 0.210 111 P C 1.407 178.706 177.300 -0.003 0.000 1.151 111 P CA 2.196 65.294 63.100 -0.004 0.000 0.949 111 P CB -0.322 31.375 31.700 -0.004 0.000 0.786 112 A N -0.441 122.378 122.820 -0.002 0.000 1.862 112 A HA 0.182 4.502 4.320 0.000 0.000 0.211 112 A C -1.065 176.519 177.584 -0.001 0.000 1.220 112 A CA 0.605 52.641 52.037 -0.001 0.000 0.616 112 A CB -1.945 17.054 19.000 -0.001 0.000 0.878 112 A HN 0.325 nan 8.150 nan 0.000 0.453 113 P HA 0.556 nan 4.420 nan 0.000 0.297 113 P C -1.035 176.265 177.300 -0.000 0.000 1.342 113 P CA 0.085 63.185 63.100 -0.000 0.000 0.801 113 P CB 1.181 32.880 31.700 -0.000 0.000 0.920 114 I N 1.983 122.554 120.570 0.001 0.000 2.460 114 I HA 0.658 4.828 4.170 0.000 0.000 0.298 114 I C 0.657 176.776 176.117 0.003 0.000 0.989 114 I CA -0.244 61.057 61.300 0.001 0.000 1.173 114 I CB 1.843 39.844 38.000 0.002 0.000 1.338 114 I HN 0.585 nan 8.210 nan 0.000 0.456 115 G N 4.521 113.323 108.800 0.003 0.000 2.618 115 G HA2 0.240 4.200 3.960 0.000 0.000 0.234 115 G HA3 0.240 4.200 3.960 0.000 0.000 0.234 115 G C -0.542 174.360 174.900 0.004 0.000 2.826 115 G CA -0.201 44.902 45.100 0.004 0.000 0.836 115 G HN 0.846 nan 8.290 nan 0.000 0.498 116 A N 0.650 123.473 122.820 0.004 0.000 3.064 116 A HA 0.741 5.061 4.320 0.000 0.000 0.339 116 A C 0.975 178.563 177.584 0.006 0.000 1.078 116 A CA 0.241 52.280 52.037 0.004 0.000 0.869 116 A CB 0.259 19.260 19.000 0.001 0.000 1.067 116 A HN 1.715 nan 8.150 nan 0.000 0.480 117 G N 1.282 110.087 108.800 0.008 0.000 2.734 117 G HA2 0.353 4.313 3.960 0.000 0.000 0.287 117 G HA3 0.353 4.313 3.960 0.000 0.000 0.287 117 G C -0.173 174.733 174.900 0.011 0.000 0.728 117 G CA -0.105 45.002 45.100 0.011 0.000 1.999 117 G HN 0.721 nan 8.290 nan 0.000 0.535 118 E N 0.649 120.855 120.200 0.009 0.000 2.089 118 E HA 0.424 4.774 4.350 0.000 0.000 0.284 118 E C 0.130 176.733 176.600 0.005 0.000 1.023 118 E CA -0.449 55.955 56.400 0.006 0.000 0.819 118 E CB 1.450 31.150 29.700 0.000 0.000 1.076 118 E HN 0.341 nan 8.360 nan 0.000 0.396 122 N N 0.761 119.369 118.700 -0.155 0.000 2.267 122 N HA 0.093 4.833 4.740 0.000 0.000 0.266 122 N C 0.575 176.037 175.510 -0.079 0.000 1.295 122 N CA 0.117 53.105 53.050 -0.102 0.000 0.914 122 N CB 0.683 39.108 38.487 -0.104 0.000 1.083 122 N HN 0.414 nan 8.380 nan 0.000 0.507 123 D N -0.408 119.966 120.400 -0.044 0.000 2.856 123 D HA 0.238 4.878 4.640 0.000 0.000 0.283 123 D C 0.272 176.570 176.300 -0.004 0.000 1.051 123 D CA 0.097 54.086 54.000 -0.018 0.000 0.965 123 D CB 0.012 40.814 40.800 0.003 0.000 1.201 123 D HN 0.358 nan 8.370 nan 0.000 0.474 124 I N 2.595 123.168 120.570 0.006 0.000 2.828 124 I HA -0.154 4.016 4.170 0.000 0.000 0.292 124 I C 1.601 177.716 176.117 -0.003 0.000 1.206 124 I CA -0.277 61.031 61.300 0.013 0.000 1.420 124 I CB 0.152 38.170 38.000 0.029 0.000 1.368 124 I HN -0.100 nan 8.210 nan 0.000 0.556 125 V N 5.133 125.045 119.914 -0.003 0.000 0.673 125 V HA -0.400 3.720 4.120 0.000 0.000 0.092 125 V C 0.846 176.914 176.094 -0.043 0.000 1.052 125 V CA 1.832 64.126 62.300 -0.010 0.000 3.156 125 V CB -1.462 30.365 31.823 0.007 0.000 0.340 125 V HN 0.683 nan 8.190 nan 0.000 0.313 126 I N 4.948 125.491 120.570 -0.045 0.000 2.577 126 I HA 0.214 4.384 4.170 0.000 0.000 0.299 126 I C -1.450 174.575 176.117 -0.154 0.000 1.157 126 I CA -0.410 60.834 61.300 -0.092 0.000 1.418 126 I CB -0.022 37.927 38.000 -0.086 0.000 1.467 126 I HN 0.448 nan 8.210 nan 0.000 0.624 127 P HA 0.179 nan 4.420 nan 0.000 0.350 127 P C 0.169 177.283 177.300 -0.310 0.000 1.178 127 P CA -0.579 62.339 63.100 -0.305 0.000 0.790 127 P CB 0.703 32.136 31.700 -0.444 0.000 1.448 128 E N -0.161 119.777 120.200 -0.436 0.000 2.527 128 E HA -0.001 4.349 4.350 0.000 0.000 0.204 128 E C 0.513 177.007 176.600 -0.176 0.000 1.132 128 E CA 0.105 56.318 56.400 -0.312 0.000 0.905 128 E CB -1.430 28.129 29.700 -0.235 0.000 0.875 128 E HN 0.665 nan 8.360 nan 0.000 0.548 129 G N 3.068 111.775 108.800 -0.155 0.000 2.246 129 G HA2 -0.309 3.651 3.960 0.000 0.000 0.227 129 G HA3 -0.309 3.651 3.960 0.000 0.000 0.227 129 G C 0.508 175.294 174.900 -0.189 0.000 0.404 129 G CA 0.555 45.562 45.100 -0.154 0.000 1.034 129 G HN 0.588 nan 8.290 nan 0.000 0.425 130 D N 1.333 121.648 120.400 -0.143 0.000 2.204 130 D HA -0.305 4.335 4.640 0.000 0.000 0.189 130 D C 1.707 177.851 176.300 -0.260 0.000 1.006 130 D CA 2.310 56.211 54.000 -0.164 0.000 0.855 130 D CB -0.883 39.854 40.800 -0.105 0.000 0.946 130 D HN 0.989 nan 8.370 nan 0.000 0.448 131 T N -1.253 113.148 114.554 -0.255 0.000 9.266 131 T HA -0.128 4.222 4.350 0.000 0.000 0.342 131 T C 0.912 175.444 174.700 -0.280 0.000 1.919 131 T CA 2.486 64.371 62.100 -0.359 0.000 2.973 131 T CB -1.813 66.558 68.868 -0.828 0.000 2.373 131 T HN 1.456 nan 8.240 nan 0.000 1.071 132 G N 0.000 108.616 108.800 -0.307 0.000 5.446 132 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 132 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 132 G CA 0.000 44.932 45.100 -0.280 0.000 0.502 132 G HN 0.000 nan 8.290 nan 0.000 0.925