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 2uyk_1_C DATA FIRST_RESID 2 DATA SEQUENCE KKIIETQRAP GAIGPYVQGV DLGSMVFTSG QIPVXPQTGE IPADVQDQAR DATA SEQUENCE LSLENVKAIV VAAGLSVGDI IKMTVFITDL NDFATINEVY KQFFDEHQAT DATA SEQUENCE YPTRSCVQVA RLPKDVKLEI EAIAVRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.617 176.600 0.029 0.000 0.988 2 K CA 0.000 56.304 56.287 0.028 0.000 0.838 2 K CB 0.000 32.510 32.500 0.016 0.000 1.064 3 K N 1.423 121.844 120.400 0.035 0.000 2.276 3 K HA 0.418 4.740 4.320 0.003 0.000 0.283 3 K C 0.370 176.994 176.600 0.039 0.000 1.044 3 K CA -0.344 55.962 56.287 0.032 0.000 0.944 3 K CB 0.013 32.532 32.500 0.032 0.000 1.012 3 K HN 0.344 nan 8.250 nan 0.000 0.472 4 I N 4.724 125.313 120.570 0.032 0.000 2.575 4 I HA 0.256 4.428 4.170 0.003 0.000 0.285 4 I C 0.547 176.687 176.117 0.038 0.000 1.085 4 I CA -0.092 61.230 61.300 0.036 0.000 1.403 4 I CB 0.744 38.759 38.000 0.026 0.000 1.409 4 I HN 0.546 nan 8.210 nan 0.000 0.557 5 I N 5.841 126.440 120.570 0.049 0.000 2.336 5 I HA 0.357 4.528 4.170 0.003 0.000 0.292 5 I C -0.124 176.019 176.117 0.043 0.000 0.991 5 I CA -0.298 61.030 61.300 0.047 0.000 1.227 5 I CB 1.268 39.302 38.000 0.057 0.000 1.366 5 I HN 0.597 nan 8.210 nan 0.000 0.466 6 E N 4.203 124.423 120.200 0.033 0.000 2.260 6 E HA 0.467 4.819 4.350 0.003 0.000 0.266 6 E C -1.331 175.284 176.600 0.025 0.000 0.887 6 E CA -0.436 55.980 56.400 0.027 0.000 0.777 6 E CB 2.005 31.714 29.700 0.016 0.000 1.205 6 E HN 0.569 nan 8.360 nan 0.000 0.414 7 T N 2.504 117.075 114.554 0.028 0.000 2.912 7 T HA 0.171 4.523 4.350 0.003 0.000 0.299 7 T C 0.221 174.935 174.700 0.024 0.000 1.052 7 T CA -0.417 61.698 62.100 0.025 0.000 0.996 7 T CB 1.731 70.616 68.868 0.028 0.000 1.070 7 T HN 0.504 nan 8.240 nan 0.000 0.465 8 Q N 1.950 121.762 119.800 0.019 0.000 2.472 8 Q HA 0.123 4.465 4.340 0.003 0.000 0.208 8 Q C 1.573 177.586 176.000 0.021 0.000 0.958 8 Q CA 0.415 56.229 55.803 0.018 0.000 0.932 8 Q CB 0.258 29.004 28.738 0.014 0.000 1.007 8 Q HN 0.509 nan 8.270 nan 0.000 0.508 9 R N -0.035 120.479 120.500 0.023 0.000 2.310 9 R HA 0.226 4.567 4.340 0.003 0.000 0.202 9 R C 0.128 176.444 176.300 0.027 0.000 0.933 9 R CA 0.042 56.157 56.100 0.024 0.000 1.054 9 R CB 0.596 30.911 30.300 0.025 0.000 0.985 9 R HN -0.016 nan 8.270 nan 0.000 0.489 10 A N 1.460 124.298 122.820 0.031 0.000 2.413 10 A HA 0.582 4.903 4.320 0.003 0.000 0.307 10 A C -2.619 174.991 177.584 0.043 0.000 1.087 10 A CA -1.947 50.112 52.037 0.036 0.000 0.750 10 A CB 1.256 20.282 19.000 0.043 0.000 1.296 10 A HN -0.158 nan 8.150 nan 0.000 0.423 11 P HA 0.187 nan 4.420 nan 0.000 0.265 11 P C 0.562 177.901 177.300 0.065 0.000 1.193 11 P CA 0.583 63.715 63.100 0.054 0.000 0.765 11 P CB 0.428 32.166 31.700 0.063 0.000 0.823 12 G N 2.559 111.383 108.800 0.041 0.000 2.554 12 G HA2 0.322 4.284 3.960 0.003 0.000 0.238 12 G HA3 0.322 4.284 3.960 0.003 0.000 0.238 12 G C -0.088 174.824 174.900 0.019 0.000 1.259 12 G CA -0.192 44.920 45.100 0.020 0.000 0.843 12 G HN 0.641 nan 8.290 nan 0.000 0.582 13 A N 1.720 124.500 122.820 -0.067 0.000 2.515 13 A HA 0.343 4.665 4.320 0.003 0.000 0.263 13 A C 1.449 178.877 177.584 -0.260 0.000 1.096 13 A CA 0.061 51.916 52.037 -0.303 0.000 0.769 13 A CB -0.303 18.251 19.000 -0.744 0.000 1.040 13 A HN 0.834 nan 8.150 nan 0.000 0.505 14 I N 3.201 123.744 120.570 -0.046 0.000 2.104 14 I HA 0.110 4.282 4.170 0.003 0.000 0.218 14 I C 1.596 177.646 176.117 -0.113 0.000 1.048 14 I CA 0.631 61.934 61.300 0.005 0.000 1.344 14 I CB -1.223 36.856 38.000 0.131 0.000 1.116 14 I HN 0.502 nan 8.210 nan 0.000 0.392 15 G N 1.000 109.830 108.800 0.050 0.000 2.525 15 G HA2 0.280 4.242 3.960 0.003 0.000 0.276 15 G HA3 0.280 4.242 3.960 0.003 0.000 0.276 15 G C -2.179 172.593 174.900 -0.213 0.000 1.388 15 G CA -0.524 44.586 45.100 0.017 0.000 1.050 15 G HN 0.463 nan 8.290 nan 0.000 0.520 16 P HA 0.194 nan 4.420 nan 0.000 0.237 16 P C -1.508 175.834 177.300 0.070 0.000 1.788 16 P CA 0.265 63.349 63.100 -0.026 0.000 1.061 16 P CB -0.800 30.913 31.700 0.022 0.000 1.967 17 Y N -0.202 120.097 120.300 -0.001 0.000 2.638 17 Y HA 0.626 5.177 4.550 0.003 0.000 0.335 17 Y C -0.881 175.023 175.900 0.007 0.000 1.155 17 Y CA -1.795 56.306 58.100 0.002 0.000 1.046 17 Y CB 0.809 39.272 38.460 0.005 0.000 1.303 17 Y HN -0.011 nan 8.280 nan 0.000 0.460 18 V N -0.158 119.870 119.914 0.190 0.000 2.850 18 V HA 0.462 4.584 4.120 0.003 0.000 0.315 18 V C 0.649 176.896 176.094 0.255 0.000 1.064 18 V CA -0.745 61.630 62.300 0.125 0.000 0.979 18 V CB 1.820 33.683 31.823 0.068 0.000 1.039 18 V HN 1.061 nan 8.190 nan 0.000 0.452 19 Q N 2.026 121.936 119.800 0.183 0.000 2.084 19 Q HA 0.239 4.581 4.340 0.003 0.000 0.202 19 Q C 0.953 177.038 176.000 0.140 0.000 0.978 19 Q CA 1.650 57.562 55.803 0.181 0.000 0.844 19 Q CB 0.030 28.841 28.738 0.122 0.000 0.898 19 Q HN 1.055 nan 8.270 nan 0.000 0.426 20 G N -0.844 108.027 108.800 0.119 0.000 2.677 20 G HA2 0.488 4.450 3.960 0.003 0.000 0.291 20 G HA3 0.488 4.450 3.960 0.003 0.000 0.291 20 G C -2.165 172.801 174.900 0.110 0.000 1.435 20 G CA -0.483 44.689 45.100 0.119 0.000 0.826 20 G HN -0.012 nan 8.290 nan 0.000 0.491 21 V N 0.278 120.273 119.914 0.135 0.000 2.638 21 V HA 0.693 4.815 4.120 0.003 0.000 0.306 21 V C -1.685 174.495 176.094 0.143 0.000 1.052 21 V CA -0.816 61.553 62.300 0.116 0.000 0.885 21 V CB 2.023 33.898 31.823 0.086 0.000 0.999 21 V HN 0.750 nan 8.190 nan 0.000 0.424 22 D N 5.157 125.618 120.400 0.102 0.000 2.414 22 D HA 0.373 5.015 4.640 0.003 0.000 0.232 22 D C 0.558 176.911 176.300 0.088 0.000 1.070 22 D CA -0.228 53.828 54.000 0.095 0.000 0.839 22 D CB 1.605 42.444 40.800 0.064 0.000 1.079 22 D HN 0.555 nan 8.370 nan 0.000 0.521 23 L N 2.859 124.150 121.223 0.112 0.000 2.592 23 L HA 0.304 4.645 4.340 0.003 0.000 0.227 23 L C 1.818 178.730 176.870 0.070 0.000 1.127 23 L CA 0.262 55.160 54.840 0.096 0.000 0.884 23 L CB -0.109 42.033 42.059 0.138 0.000 1.065 23 L HN 0.721 nan 8.230 nan 0.000 0.457 24 G N 0.633 109.469 108.800 0.059 0.000 3.206 24 G HA2 -0.408 3.553 3.960 0.003 0.000 0.217 24 G HA3 -0.408 3.553 3.960 0.003 0.000 0.217 24 G C 1.201 176.124 174.900 0.038 0.000 1.350 24 G CA 0.615 45.740 45.100 0.042 0.000 0.836 24 G HN 0.403 nan 8.290 nan 0.000 0.548 25 S N 0.778 116.504 115.700 0.044 0.000 2.470 25 S HA 0.488 4.960 4.470 0.003 0.000 0.225 25 S C 1.047 175.663 174.600 0.028 0.000 1.006 25 S CA 1.539 59.760 58.200 0.034 0.000 0.934 25 S CB -0.260 62.963 63.200 0.039 0.000 0.778 25 S HN 1.684 nan 8.310 nan 0.000 0.517 26 M N -0.608 119.019 119.600 0.045 0.000 2.534 26 M HA 0.700 5.182 4.480 0.003 0.000 0.280 26 M C -2.175 174.155 176.300 0.051 0.000 1.217 26 M CA -0.985 54.321 55.300 0.010 0.000 0.893 26 M CB 2.176 34.758 32.600 -0.030 0.000 1.730 26 M HN -0.204 nan 8.290 nan 0.000 0.483 27 V N 2.228 122.127 119.914 -0.026 0.000 2.540 27 V HA 0.624 4.745 4.120 0.003 0.000 0.302 27 V C -1.346 174.718 176.094 -0.049 0.000 1.035 27 V CA -0.302 62.025 62.300 0.045 0.000 0.873 27 V CB 1.950 33.789 31.823 0.027 0.000 0.992 27 V HN 0.719 nan 8.190 nan 0.000 0.428 28 F N 2.458 122.431 119.950 0.038 0.000 2.443 28 F HA 0.635 5.163 4.527 0.002 0.000 0.335 28 F C 0.781 176.608 175.800 0.045 0.000 1.104 28 F CA -0.459 57.566 58.000 0.042 0.000 1.013 28 F CB 2.130 41.154 39.000 0.040 0.000 1.136 28 F HN 0.545 nan 8.300 nan 0.000 0.470 29 T N -0.667 114.005 114.554 0.196 0.000 2.943 29 T HA 0.560 4.912 4.350 0.003 0.000 0.284 29 T C 0.169 174.955 174.700 0.143 0.000 1.015 29 T CA -0.797 61.389 62.100 0.144 0.000 1.042 29 T CB 1.304 70.225 68.868 0.089 0.000 1.055 29 T HN 0.445 nan 8.240 nan 0.000 0.500 30 S N 0.448 116.208 115.700 0.100 0.000 2.589 30 S HA 0.497 4.968 4.470 0.003 0.000 0.265 30 S C 0.983 175.594 174.600 0.018 0.000 1.342 30 S CA -0.308 57.908 58.200 0.028 0.000 1.005 30 S CB 0.152 63.324 63.200 -0.048 0.000 0.909 30 S HN 1.081 nan 8.310 nan 0.000 0.555 31 G N 1.614 110.402 108.800 -0.019 0.000 2.334 31 G HA2 0.271 4.232 3.960 0.003 0.000 0.261 31 G HA3 0.271 4.232 3.960 0.003 0.000 0.261 31 G C -0.465 174.427 174.900 -0.014 0.000 1.257 31 G CA -0.404 44.713 45.100 0.028 0.000 0.935 31 G HN 0.447 nan 8.290 nan 0.000 0.480 32 Q N 1.192 121.007 119.800 0.024 0.000 2.257 32 Q HA 0.394 4.736 4.340 0.003 0.000 0.255 32 Q C 0.558 176.568 176.000 0.016 0.000 0.920 32 Q CA -0.375 55.434 55.803 0.011 0.000 0.927 32 Q CB 2.143 30.887 28.738 0.010 0.000 1.229 32 Q HN 0.725 nan 8.270 nan 0.000 0.433 33 I N -0.556 120.019 120.570 0.008 0.000 2.707 33 I HA 0.547 4.718 4.170 0.003 0.000 0.309 33 I C -2.061 174.063 176.117 0.012 0.000 1.001 33 I CA -2.825 58.482 61.300 0.013 0.000 1.129 33 I CB 1.967 39.970 38.000 0.006 0.000 1.308 33 I HN 0.261 nan 8.210 nan 0.000 0.466 34 P HA 0.156 nan 4.420 nan 0.000 0.226 34 P C -0.330 176.978 177.300 0.012 0.000 1.783 34 P CA 0.160 63.265 63.100 0.009 0.000 0.980 34 P CB 0.204 31.911 31.700 0.011 0.000 1.967 38 Q N 0.954 120.763 119.800 0.016 0.000 2.033 38 Q HA 0.057 4.399 4.340 0.003 0.000 0.196 38 Q C 1.976 177.983 176.000 0.012 0.000 0.970 38 Q CA 2.558 58.369 55.803 0.013 0.000 0.828 38 Q CB -1.440 27.305 28.738 0.013 0.000 0.895 38 Q HN 0.594 nan 8.270 nan 0.000 0.440 39 T N -5.255 109.306 114.554 0.013 0.000 3.014 39 T HA 0.416 4.768 4.350 0.003 0.000 0.250 39 T C 1.801 176.508 174.700 0.012 0.000 1.060 39 T CA 1.224 63.331 62.100 0.012 0.000 1.040 39 T CB 0.429 69.304 68.868 0.011 0.000 0.971 39 T HN 1.651 nan 8.240 nan 0.000 0.497 40 G N 1.432 110.241 108.800 0.015 0.000 2.184 40 G HA2 -0.249 3.713 3.960 0.003 0.000 0.264 40 G HA3 -0.249 3.713 3.960 0.003 0.000 0.264 40 G C -0.186 174.723 174.900 0.016 0.000 0.975 40 G CA 0.297 45.407 45.100 0.017 0.000 0.642 40 G HN 0.685 nan 8.290 nan 0.000 0.536 41 E N -0.376 119.832 120.200 0.014 0.000 2.343 41 E HA 0.565 4.917 4.350 0.003 0.000 0.269 41 E C 0.158 176.766 176.600 0.013 0.000 1.047 41 E CA -0.484 55.924 56.400 0.013 0.000 0.874 41 E CB 1.247 30.954 29.700 0.011 0.000 1.033 41 E HN 0.352 nan 8.360 nan 0.000 0.409 42 I N 3.967 124.545 120.570 0.013 0.000 2.330 42 I HA 0.216 4.388 4.170 0.003 0.000 0.289 42 I C -1.986 174.139 176.117 0.012 0.000 1.001 42 I CA -2.239 59.069 61.300 0.013 0.000 1.193 42 I CB 1.002 39.010 38.000 0.013 0.000 1.345 42 I HN 0.263 nan 8.210 nan 0.000 0.461 43 P HA 0.111 nan 4.420 nan 0.000 0.269 43 P C 0.350 177.658 177.300 0.014 0.000 1.209 43 P CA -0.248 62.860 63.100 0.013 0.000 0.776 43 P CB 1.163 32.871 31.700 0.014 0.000 0.876 44 A N 1.828 124.656 122.820 0.013 0.000 1.930 44 A HA -0.047 4.275 4.320 0.003 0.000 0.215 44 A C 1.044 178.637 177.584 0.015 0.000 1.176 44 A CA 0.928 52.973 52.037 0.013 0.000 0.632 44 A CB -0.491 18.516 19.000 0.012 0.000 0.819 44 A HN 0.634 nan 8.150 nan 0.000 0.445 45 D N -0.322 120.087 120.400 0.016 0.000 2.255 45 D HA 0.203 4.844 4.640 0.003 0.000 0.249 45 D C 0.992 177.306 176.300 0.022 0.000 1.078 45 D CA -0.028 53.983 54.000 0.019 0.000 0.896 45 D CB 1.871 42.681 40.800 0.018 0.000 1.194 45 D HN -0.033 nan 8.370 nan 0.000 0.429 46 V N 3.767 123.696 119.914 0.026 0.000 2.626 46 V HA -0.262 3.859 4.120 0.003 0.000 0.252 46 V C 2.525 178.639 176.094 0.034 0.000 1.067 46 V CA 2.882 65.201 62.300 0.032 0.000 1.081 46 V CB -0.272 31.574 31.823 0.038 0.000 0.686 46 V HN 0.757 nan 8.190 nan 0.000 0.468 47 Q N -0.758 119.060 119.800 0.031 0.000 2.096 47 Q HA -0.320 4.022 4.340 0.003 0.000 0.204 47 Q C 1.906 177.923 176.000 0.029 0.000 0.982 47 Q CA 2.284 58.106 55.803 0.032 0.000 0.850 47 Q CB -0.855 27.901 28.738 0.029 0.000 0.901 47 Q HN 0.777 nan 8.270 nan 0.000 0.422 48 D N -0.165 120.249 120.400 0.024 0.000 2.149 48 D HA -0.106 4.536 4.640 0.003 0.000 0.201 48 D C 2.112 178.420 176.300 0.014 0.000 0.972 48 D CA 1.285 55.297 54.000 0.019 0.000 0.835 48 D CB -0.175 40.636 40.800 0.018 0.000 0.966 48 D HN 0.688 nan 8.370 nan 0.000 0.476 49 Q N 0.411 120.221 119.800 0.017 0.000 2.084 49 Q HA -0.084 4.258 4.340 0.003 0.000 0.202 49 Q C 2.221 178.226 176.000 0.009 0.000 0.978 49 Q CA 1.356 57.168 55.803 0.015 0.000 0.844 49 Q CB -0.107 28.644 28.738 0.022 0.000 0.898 49 Q HN 0.208 nan 8.270 nan 0.000 0.426 50 A N 1.251 124.082 122.820 0.018 0.000 1.877 50 A HA -0.233 4.089 4.320 0.003 0.000 0.216 50 A C 2.071 179.632 177.584 -0.038 0.000 1.186 50 A CA 1.722 53.769 52.037 0.016 0.000 0.620 50 A CB -0.463 18.567 19.000 0.050 0.000 0.822 50 A HN 0.153 nan 8.150 nan 0.000 0.443 51 R N -0.498 119.988 120.500 -0.025 0.000 2.073 51 R HA -0.101 4.241 4.340 0.003 0.000 0.234 51 R C 1.897 178.148 176.300 -0.082 0.000 1.134 51 R CA 1.767 57.837 56.100 -0.050 0.000 0.952 51 R CB -0.882 29.426 30.300 0.013 0.000 0.850 51 R HN 0.419 nan 8.270 nan 0.000 0.433 52 L N 0.183 121.381 121.223 -0.042 0.000 2.046 52 L HA -0.046 4.296 4.340 0.003 0.000 0.208 52 L C 1.898 178.732 176.870 -0.061 0.000 1.077 52 L CA 1.952 56.772 54.840 -0.035 0.000 0.747 52 L CB -0.780 41.274 42.059 -0.009 0.000 0.896 52 L HN 0.194 nan 8.230 nan 0.000 0.432 53 S N -0.371 115.290 115.700 -0.065 0.000 2.368 53 S HA -0.167 4.305 4.470 0.003 0.000 0.225 53 S C 1.947 176.454 174.600 -0.155 0.000 1.030 53 S CA 1.720 59.879 58.200 -0.069 0.000 0.999 53 S CB -0.491 62.691 63.200 -0.030 0.000 0.844 53 S HN 0.455 nan 8.310 nan 0.000 0.459 54 L N 1.385 122.430 121.223 -0.298 0.000 2.046 54 L HA -0.097 4.244 4.340 0.003 0.000 0.208 54 L C 2.692 179.259 176.870 -0.506 0.000 1.077 54 L CA 1.040 55.493 54.840 -0.645 0.000 0.747 54 L CB -0.495 40.810 42.059 -1.257 0.000 0.896 54 L HN 0.215 nan 8.230 nan 0.000 0.432 55 E N 0.102 120.148 120.200 -0.256 0.000 2.110 55 E HA -0.177 4.175 4.350 0.003 0.000 0.193 55 E C 1.921 178.504 176.600 -0.030 0.000 0.988 55 E CA 0.914 57.288 56.400 -0.043 0.000 0.804 55 E CB -0.354 29.355 29.700 0.015 0.000 0.745 55 E HN 0.492 nan 8.360 nan 0.000 0.458 56 N N 0.603 119.274 118.700 -0.048 0.000 2.120 56 N HA -0.119 4.623 4.740 0.003 0.000 0.188 56 N C 2.068 177.569 175.510 -0.014 0.000 1.024 56 N CA 0.791 53.831 53.050 -0.016 0.000 0.852 56 N CB -0.493 37.989 38.487 -0.009 0.000 1.003 56 N HN -0.002 nan 8.380 nan 0.000 0.424 57 V N 1.699 121.583 119.914 -0.049 0.000 2.261 57 V HA -0.239 3.882 4.120 0.003 0.000 0.246 57 V C 2.480 178.568 176.094 -0.010 0.000 1.047 57 V CA 1.662 63.944 62.300 -0.029 0.000 1.015 57 V CB -0.514 31.272 31.823 -0.062 0.000 0.642 57 V HN 0.373 nan 8.190 nan 0.000 0.446 58 K N 0.383 120.776 120.400 -0.011 0.000 2.044 58 K HA -0.246 4.075 4.320 0.003 0.000 0.210 58 K C 2.176 178.785 176.600 0.015 0.000 1.049 58 K CA 1.843 58.144 56.287 0.023 0.000 0.927 58 K CB -0.431 32.128 32.500 0.098 0.000 0.713 58 K HN 0.412 nan 8.250 nan 0.000 0.443 59 A N 1.216 124.049 122.820 0.022 0.000 1.917 59 A HA -0.175 4.146 4.320 0.003 0.000 0.219 59 A C 2.103 179.702 177.584 0.025 0.000 1.182 59 A CA 1.844 53.896 52.037 0.025 0.000 0.633 59 A CB -0.589 18.427 19.000 0.027 0.000 0.819 59 A HN 0.406 nan 8.150 nan 0.000 0.448 60 I N -0.821 119.766 120.570 0.028 0.000 2.286 60 I HA -0.164 4.008 4.170 0.003 0.000 0.245 60 I C 2.323 178.459 176.117 0.032 0.000 1.104 60 I CA 0.862 62.184 61.300 0.037 0.000 1.397 60 I CB -0.315 37.714 38.000 0.050 0.000 1.072 60 I HN 0.143 nan 8.210 nan 0.000 0.417 61 V N 0.469 120.397 119.914 0.024 0.000 2.295 61 V HA -0.238 3.883 4.120 0.003 0.000 0.246 61 V C 2.435 178.536 176.094 0.011 0.000 1.049 61 V CA 1.627 63.937 62.300 0.016 0.000 1.024 61 V CB -0.448 31.379 31.823 0.007 0.000 0.648 61 V HN 0.241 nan 8.190 nan 0.000 0.447 62 V N 0.257 120.175 119.914 0.007 0.000 2.427 62 V HA -0.207 3.915 4.120 0.003 0.000 0.248 62 V C 2.677 178.779 176.094 0.014 0.000 1.051 62 V CA 1.748 64.052 62.300 0.007 0.000 1.048 62 V CB -1.057 30.770 31.823 0.007 0.000 0.666 62 V HN 0.558 nan 8.190 nan 0.000 0.456 63 A N 0.082 122.913 122.820 0.020 0.000 1.972 63 A HA -0.080 4.241 4.320 0.003 0.000 0.219 63 A C 2.257 179.854 177.584 0.023 0.000 1.169 63 A CA 1.838 53.888 52.037 0.022 0.000 0.635 63 A CB -0.532 18.484 19.000 0.027 0.000 0.810 63 A HN 0.589 nan 8.150 nan 0.000 0.446 64 A N -1.893 120.942 122.820 0.025 0.000 2.238 64 A HA 0.406 4.728 4.320 0.003 0.000 0.208 64 A C 1.736 179.332 177.584 0.020 0.000 1.177 64 A CA 1.202 53.255 52.037 0.027 0.000 0.804 64 A CB -0.860 18.159 19.000 0.033 0.000 0.823 64 A HN 1.894 nan 8.150 nan 0.000 0.482 65 G N -1.575 107.234 108.800 0.016 0.000 2.132 65 G HA2 -0.180 3.782 3.960 0.003 0.000 0.234 65 G HA3 -0.180 3.782 3.960 0.003 0.000 0.234 65 G C -0.020 174.885 174.900 0.009 0.000 0.989 65 G CA 0.365 45.472 45.100 0.012 0.000 0.676 65 G HN 0.421 nan 8.290 nan 0.000 0.522 66 L N 0.247 121.475 121.223 0.007 0.000 2.298 66 L HA 0.841 5.183 4.340 0.003 0.000 0.268 66 L C 0.954 177.821 176.870 -0.005 0.000 1.010 66 L CA -0.469 54.373 54.840 0.003 0.000 0.812 66 L CB 1.939 44.000 42.059 0.004 0.000 1.331 66 L HN 0.389 nan 8.230 nan 0.000 0.450 67 S N -1.129 114.566 115.700 -0.009 0.000 2.704 67 S HA 0.357 4.829 4.470 0.003 0.000 0.305 67 S C 0.746 175.318 174.600 -0.046 0.000 1.107 67 S CA -0.771 57.413 58.200 -0.026 0.000 0.993 67 S CB 1.731 64.924 63.200 -0.013 0.000 1.110 67 S HN 0.277 nan 8.310 nan 0.000 0.534 68 V N 1.779 121.615 119.914 -0.130 0.000 2.380 68 V HA -0.089 4.033 4.120 0.003 0.000 0.251 68 V C 2.616 178.720 176.094 0.016 0.000 1.063 68 V CA 2.465 64.650 62.300 -0.192 0.000 1.055 68 V CB -1.517 29.902 31.823 -0.673 0.000 0.657 68 V HN 1.057 nan 8.190 nan 0.000 0.455 69 G N -0.905 107.909 108.800 0.023 0.000 2.625 69 G HA2 -0.157 3.805 3.960 0.003 0.000 0.214 69 G HA3 -0.157 3.805 3.960 0.003 0.000 0.214 69 G C 1.008 175.941 174.900 0.054 0.000 1.132 69 G CA 0.596 45.738 45.100 0.070 0.000 0.782 69 G HN 0.524 nan 8.290 nan 0.000 0.538 70 D N 0.184 120.607 120.400 0.039 0.000 2.350 70 D HA 0.085 4.727 4.640 0.003 0.000 0.213 70 D C 0.993 177.312 176.300 0.033 0.000 1.031 70 D CA -0.116 53.898 54.000 0.024 0.000 0.861 70 D CB 0.535 41.340 40.800 0.008 0.000 0.926 70 D HN 0.292 nan 8.370 nan 0.000 0.520 71 I N 1.796 122.415 120.570 0.083 0.000 2.533 71 I HA -0.043 4.129 4.170 0.003 0.000 0.284 71 I C 1.386 177.541 176.117 0.065 0.000 1.109 71 I CA -0.056 61.302 61.300 0.098 0.000 1.412 71 I CB 0.810 38.943 38.000 0.222 0.000 1.396 71 I HN -0.128 nan 8.210 nan 0.000 0.543 72 I N 2.751 123.327 120.570 0.010 0.000 4.288 72 I HA 0.369 4.541 4.170 0.003 0.000 0.331 72 I C 0.194 176.301 176.117 -0.016 0.000 1.322 72 I CA 0.168 61.462 61.300 -0.011 0.000 1.149 72 I CB 0.105 38.088 38.000 -0.027 0.000 1.112 72 I HN 0.355 nan 8.210 nan 0.000 0.403 73 K N 1.349 121.742 120.400 -0.013 0.000 2.543 73 K HA 0.734 5.056 4.320 0.003 0.000 0.255 73 K C -1.577 175.037 176.600 0.022 0.000 0.934 73 K CA -0.486 55.797 56.287 -0.007 0.000 0.810 73 K CB 1.676 34.158 32.500 -0.030 0.000 1.315 73 K HN 0.192 nan 8.250 nan 0.000 0.433 74 M N 2.036 121.663 119.600 0.046 0.000 2.572 74 M HA 0.479 4.960 4.480 0.003 0.000 0.299 74 M C -0.815 175.479 176.300 -0.010 0.000 1.205 74 M CA -0.973 54.368 55.300 0.068 0.000 0.876 74 M CB 2.545 35.262 32.600 0.196 0.000 1.728 74 M HN 0.583 nan 8.290 nan 0.000 0.458 75 T N 1.535 116.047 114.554 -0.071 0.000 2.824 75 T HA 0.569 4.920 4.350 0.003 0.000 0.282 75 T C -0.669 173.832 174.700 -0.332 0.000 0.993 75 T CA -0.586 61.342 62.100 -0.287 0.000 0.967 75 T CB 1.809 70.397 68.868 -0.466 0.000 0.960 75 T HN 0.410 nan 8.240 nan 0.000 0.441 76 V N 4.417 124.126 119.914 -0.341 0.000 2.313 76 V HA 0.454 4.576 4.120 0.003 0.000 0.278 76 V C -0.902 175.026 176.094 -0.277 0.000 1.017 76 V CA -0.835 61.358 62.300 -0.179 0.000 0.823 76 V CB 0.120 31.927 31.823 -0.026 0.000 1.010 76 V HN 0.778 nan 8.190 nan 0.000 0.443 77 F N 6.095 126.045 119.950 0.000 0.000 2.410 77 F HA 0.696 5.224 4.527 0.001 0.000 0.349 77 F C 0.373 176.158 175.800 -0.025 0.000 1.117 77 F CA -0.642 57.343 58.000 -0.026 0.000 1.104 77 F CB 1.173 40.160 39.000 -0.022 0.000 1.122 77 F HN 0.446 nan 8.300 nan 0.000 0.483 78 I N -0.930 119.707 120.570 0.113 0.000 3.002 78 I HA 0.587 4.759 4.170 0.003 0.000 0.310 78 I C 0.511 176.646 176.117 0.030 0.000 1.087 78 I CA -0.769 60.562 61.300 0.053 0.000 1.017 78 I CB 2.464 40.465 38.000 0.002 0.000 1.226 78 I HN 0.554 nan 8.210 nan 0.000 0.443 79 T N -2.371 112.195 114.554 0.021 0.000 3.040 79 T HA 0.214 4.566 4.350 0.003 0.000 0.250 79 T C 0.080 174.777 174.700 -0.004 0.000 1.058 79 T CA 0.278 62.382 62.100 0.007 0.000 0.988 79 T CB -0.246 68.627 68.868 0.009 0.000 0.993 79 T HN 0.708 nan 8.240 nan 0.000 0.519 80 D N 0.032 120.429 120.400 -0.005 0.000 2.470 80 D HA 0.287 4.929 4.640 0.003 0.000 0.233 80 D C 0.606 176.902 176.300 -0.006 0.000 1.372 80 D CA -0.548 53.449 54.000 -0.005 0.000 0.994 80 D CB 1.103 41.910 40.800 0.010 0.000 1.377 80 D HN 0.033 nan 8.370 nan 0.000 0.586 81 L N 2.751 123.953 121.223 -0.036 0.000 2.353 81 L HA -0.102 4.240 4.340 0.003 0.000 0.220 81 L C 1.717 178.620 176.870 0.054 0.000 1.133 81 L CA 0.568 55.384 54.840 -0.039 0.000 0.798 81 L CB -0.123 41.879 42.059 -0.094 0.000 0.922 81 L HN 0.360 nan 8.230 nan 0.000 0.445 82 N N -0.097 118.628 118.700 0.041 0.000 2.364 82 N HA -0.171 4.570 4.740 0.003 0.000 0.183 82 N C 1.123 176.676 175.510 0.073 0.000 1.022 82 N CA 1.065 54.147 53.050 0.053 0.000 0.883 82 N CB -0.184 38.322 38.487 0.032 0.000 0.965 82 N HN 0.333 nan 8.380 nan 0.000 0.438 83 D N -0.673 119.777 120.400 0.084 0.000 2.355 83 D HA -0.026 4.616 4.640 0.003 0.000 0.218 83 D C 1.420 177.815 176.300 0.158 0.000 1.004 83 D CA -0.070 53.987 54.000 0.095 0.000 0.880 83 D CB -0.156 40.692 40.800 0.080 0.000 0.911 83 D HN 0.120 nan 8.370 nan 0.000 0.528 84 F N 2.317 122.256 119.950 -0.018 0.000 2.134 84 F HA -0.104 4.424 4.527 0.002 0.000 0.299 84 F C 2.216 177.994 175.800 -0.037 0.000 1.097 84 F CA 0.881 58.860 58.000 -0.035 0.000 1.264 84 F CB -0.487 38.486 39.000 -0.044 0.000 1.001 84 F HN -0.045 nan 8.300 nan 0.000 0.479 85 A N -0.848 121.967 122.820 -0.008 0.000 1.902 85 A HA -0.173 4.148 4.320 0.003 0.000 0.217 85 A C 2.245 179.777 177.584 -0.086 0.000 1.181 85 A CA 2.276 54.240 52.037 -0.120 0.000 0.623 85 A CB -1.356 17.614 19.000 -0.051 0.000 0.818 85 A HN 0.400 nan 8.150 nan 0.000 0.443 86 T N 0.342 114.887 114.554 -0.016 0.000 2.708 86 T HA -0.088 4.264 4.350 0.003 0.000 0.266 86 T C 1.806 176.512 174.700 0.010 0.000 1.037 86 T CA 1.521 63.623 62.100 0.004 0.000 1.146 86 T CB -0.420 68.463 68.868 0.026 0.000 0.865 86 T HN 0.420 nan 8.240 nan 0.000 0.435 87 I N 1.602 122.190 120.570 0.029 0.000 2.208 87 I HA -0.219 3.952 4.170 0.003 0.000 0.245 87 I C 2.500 178.622 176.117 0.008 0.000 1.097 87 I CA 0.999 62.332 61.300 0.054 0.000 1.363 87 I CB -0.396 37.679 38.000 0.124 0.000 1.051 87 I HN 0.191 nan 8.210 nan 0.000 0.413 88 N N 0.914 119.518 118.700 -0.160 0.000 2.120 88 N HA -0.202 4.540 4.740 0.003 0.000 0.188 88 N C 2.011 177.472 175.510 -0.081 0.000 1.024 88 N CA 1.897 54.794 53.050 -0.255 0.000 0.852 88 N CB -0.448 37.736 38.487 -0.505 0.000 1.003 88 N HN 0.529 nan 8.380 nan 0.000 0.424 89 E N 1.049 121.217 120.200 -0.054 0.000 2.058 89 E HA -0.106 4.246 4.350 0.003 0.000 0.194 89 E C 2.338 178.984 176.600 0.078 0.000 0.997 89 E CA 1.598 58.001 56.400 0.005 0.000 0.801 89 E CB -1.002 28.698 29.700 -0.001 0.000 0.746 89 E HN 0.153 nan 8.360 nan 0.000 0.450 90 V N -0.486 119.484 119.914 0.094 0.000 2.343 90 V HA -0.206 3.916 4.120 0.003 0.000 0.247 90 V C 2.421 178.645 176.094 0.218 0.000 1.051 90 V CA 1.916 64.293 62.300 0.128 0.000 1.036 90 V CB -0.637 31.241 31.823 0.093 0.000 0.654 90 V HN 0.710 nan 8.190 nan 0.000 0.451 91 Y N 1.243 121.594 120.300 0.084 0.000 2.145 91 Y HA -0.254 4.296 4.550 0.001 0.000 0.286 91 Y C 2.668 178.756 175.900 0.312 0.000 1.145 91 Y CA 2.321 60.529 58.100 0.180 0.000 1.148 91 Y CB -0.267 38.248 38.460 0.093 0.000 0.981 91 Y HN 0.154 nan 8.280 nan 0.000 0.507 92 K N -0.475 120.164 120.400 0.399 0.000 2.032 92 K HA -0.255 4.067 4.320 0.003 0.000 0.209 92 K C 2.149 178.954 176.600 0.341 0.000 1.048 92 K CA 2.049 58.493 56.287 0.262 0.000 0.927 92 K CB -0.243 32.283 32.500 0.044 0.000 0.712 92 K HN 0.298 nan 8.250 nan 0.000 0.441 93 Q N -0.235 119.713 119.800 0.247 0.000 2.124 93 Q HA -0.171 4.171 4.340 0.003 0.000 0.202 93 Q C 1.855 177.984 176.000 0.214 0.000 0.977 93 Q CA 1.738 57.660 55.803 0.197 0.000 0.850 93 Q CB -0.778 28.043 28.738 0.138 0.000 0.901 93 Q HN 0.605 nan 8.270 nan 0.000 0.429 94 F N 0.206 120.209 119.950 0.088 0.000 2.102 94 F HA -0.132 4.399 4.527 0.007 0.000 0.298 94 F C 1.765 177.556 175.800 -0.015 0.000 1.105 94 F CA 1.479 59.472 58.000 -0.012 0.000 1.239 94 F CB -0.296 38.598 39.000 -0.177 0.000 0.991 94 F HN 0.173 nan 8.300 nan 0.000 0.474 95 F N 1.011 121.064 119.950 0.172 0.000 2.146 95 F HA -0.161 4.366 4.527 0.001 0.000 0.298 95 F C 2.301 178.143 175.800 0.070 0.000 1.096 95 F CA 1.643 59.699 58.000 0.094 0.000 1.275 95 F CB -0.810 38.389 39.000 0.332 0.000 1.008 95 F HN -0.035 nan 8.300 nan 0.000 0.480 96 D N 0.160 120.738 120.400 0.297 0.000 2.144 96 D HA -0.166 4.475 4.640 0.003 0.000 0.199 96 D C 1.978 178.286 176.300 0.014 0.000 0.984 96 D CA 1.241 55.330 54.000 0.150 0.000 0.834 96 D CB -0.477 40.424 40.800 0.168 0.000 0.955 96 D HN 0.376 nan 8.370 nan 0.000 0.465 97 E N -0.621 119.547 120.200 -0.053 0.000 2.265 97 E HA -0.139 4.213 4.350 0.003 0.000 0.196 97 E C 0.906 177.266 176.600 -0.400 0.000 0.996 97 E CA 0.686 56.957 56.400 -0.216 0.000 0.832 97 E CB -0.023 29.511 29.700 -0.277 0.000 0.756 97 E HN 0.483 nan 8.360 nan 0.000 0.491 98 H N -0.170 118.752 119.070 -0.247 0.000 2.549 98 H HA 0.172 4.730 4.556 0.003 0.000 0.279 98 H C -0.297 174.948 175.328 -0.138 0.000 1.018 98 H CA -0.057 55.843 56.048 -0.246 0.000 1.175 98 H CB 0.368 29.876 29.762 -0.425 0.000 1.485 98 H HN 0.021 nan 8.280 nan 0.000 0.543 99 Q N -0.404 119.381 119.800 -0.026 0.000 2.434 99 Q HA -0.196 4.146 4.340 0.003 0.000 0.299 99 Q C -0.484 175.515 176.000 -0.002 0.000 1.286 99 Q CA 0.398 56.190 55.803 -0.019 0.000 0.872 99 Q CB -1.398 27.319 28.738 -0.035 0.000 1.193 99 Q HN 0.517 nan 8.270 nan 0.000 0.466 100 A N 0.474 123.320 122.820 0.045 0.000 2.304 100 A HA 0.559 4.880 4.320 0.003 0.000 0.323 100 A C 0.379 177.962 177.584 -0.001 0.000 1.195 100 A CA -0.385 51.706 52.037 0.091 0.000 0.826 100 A CB 1.060 20.209 19.000 0.249 0.000 1.184 100 A HN 0.161 nan 8.150 nan 0.000 0.496 101 T N 2.655 117.152 114.554 -0.095 0.000 2.946 101 T HA 0.188 4.540 4.350 0.003 0.000 0.311 101 T C -0.232 174.312 174.700 -0.260 0.000 1.063 101 T CA 1.020 62.972 62.100 -0.247 0.000 1.139 101 T CB -0.303 68.487 68.868 -0.131 0.000 0.994 101 T HN 0.337 nan 8.240 nan 0.000 0.547 102 Y N 3.389 123.608 120.300 -0.135 0.000 2.425 102 Y HA 0.274 4.826 4.550 0.004 0.000 0.331 102 Y C -1.340 174.391 175.900 -0.282 0.000 1.157 102 Y CA -2.607 55.288 58.100 -0.343 0.000 1.372 102 Y CB -0.639 37.700 38.460 -0.201 0.000 1.253 102 Y HN 0.462 nan 8.280 nan 0.000 0.536 103 P HA 0.114 nan 4.420 nan 0.000 0.275 103 P C -0.204 177.079 177.300 -0.029 0.000 1.266 103 P CA -0.609 62.439 63.100 -0.088 0.000 0.793 103 P CB 0.359 32.017 31.700 -0.068 0.000 1.074 104 T N -1.654 112.889 114.554 -0.017 0.000 2.856 104 T HA 0.339 4.690 4.350 0.003 0.000 0.306 104 T C 0.101 174.793 174.700 -0.013 0.000 1.062 104 T CA -0.345 61.746 62.100 -0.015 0.000 1.083 104 T CB 0.655 69.514 68.868 -0.014 0.000 0.984 104 T HN 0.556 nan 8.240 nan 0.000 0.542 105 R N 0.203 120.685 120.500 -0.031 0.000 2.643 105 R HA 0.518 4.860 4.340 0.003 0.000 0.269 105 R C -1.539 174.720 176.300 -0.069 0.000 1.037 105 R CA -0.597 55.475 56.100 -0.047 0.000 0.894 105 R CB 2.117 32.367 30.300 -0.084 0.000 1.238 105 R HN 0.796 nan 8.270 nan 0.000 0.459 106 S N 1.166 116.806 115.700 -0.100 0.000 2.536 106 S HA 0.618 5.090 4.470 0.003 0.000 0.298 106 S C -1.534 172.955 174.600 -0.185 0.000 1.083 106 S CA -0.594 57.529 58.200 -0.128 0.000 0.995 106 S CB 1.775 64.894 63.200 -0.135 0.000 1.058 106 S HN 0.615 nan 8.310 nan 0.000 0.488 107 C N 3.564 122.760 119.300 -0.173 0.000 2.551 107 C HA 0.848 5.310 4.460 0.003 0.000 0.332 107 C C -1.012 173.835 174.990 -0.239 0.000 1.139 107 C CA -0.281 58.606 59.018 -0.218 0.000 1.328 107 C CB -0.384 27.257 27.740 -0.164 0.000 1.903 107 C HN 0.856 nan 8.230 nan 0.000 0.459 108 V N 3.778 123.564 119.914 -0.213 0.000 3.049 108 V HA 0.610 4.732 4.120 0.003 0.000 0.309 108 V C -0.937 175.104 176.094 -0.088 0.000 1.148 108 V CA -0.551 61.671 62.300 -0.130 0.000 0.990 108 V CB 1.764 33.573 31.823 -0.023 0.000 1.039 108 V HN 0.950 nan 8.190 nan 0.000 0.430 109 Q N 2.232 121.977 119.800 -0.091 0.000 2.349 109 Q HA 0.608 4.950 4.340 0.003 0.000 0.254 109 Q C -0.269 175.731 176.000 -0.001 0.000 0.980 109 Q CA -0.545 55.225 55.803 -0.055 0.000 0.924 109 Q CB 1.630 30.318 28.738 -0.083 0.000 1.209 109 Q HN 1.145 nan 8.270 nan 0.000 0.445 110 V N 0.862 120.797 119.914 0.035 0.000 3.295 110 V HA 0.589 4.710 4.120 0.003 0.000 0.308 110 V C 0.938 177.029 176.094 -0.005 0.000 1.068 110 V CA 0.379 62.691 62.300 0.021 0.000 1.062 110 V CB 0.865 32.696 31.823 0.014 0.000 1.162 110 V HN 0.869 nan 8.190 nan 0.000 0.456 111 A N 0.731 123.541 122.820 -0.017 0.000 1.872 111 A HA 0.234 4.555 4.320 0.003 0.000 0.214 111 A C 1.415 178.987 177.584 -0.019 0.000 1.187 111 A CA 1.410 53.436 52.037 -0.018 0.000 0.614 111 A CB -0.202 18.785 19.000 -0.022 0.000 0.826 111 A HN 0.932 nan 8.150 nan 0.000 0.442 112 R N -2.093 118.389 120.500 -0.029 0.000 2.663 112 R HA 0.643 4.985 4.340 0.003 0.000 0.267 112 R C -2.125 174.147 176.300 -0.046 0.000 1.038 112 R CA -0.608 55.474 56.100 -0.029 0.000 0.886 112 R CB 0.938 31.222 30.300 -0.027 0.000 1.249 112 R HN 0.274 nan 8.270 nan 0.000 0.463 113 L N 2.315 123.516 121.223 -0.037 0.000 2.333 113 L HA 0.631 4.972 4.340 0.003 0.000 0.263 113 L C -2.201 174.644 176.870 -0.040 0.000 1.014 113 L CA -2.482 52.327 54.840 -0.051 0.000 0.820 113 L CB 2.285 44.327 42.059 -0.029 0.000 1.352 113 L HN 0.538 nan 8.230 nan 0.000 0.421 114 P HA -0.004 nan 4.420 nan 0.000 0.263 114 P C -0.493 176.798 177.300 -0.014 0.000 1.175 114 P CA 0.220 63.300 63.100 -0.032 0.000 0.761 114 P CB 0.241 31.918 31.700 -0.040 0.000 0.794 115 K N 1.512 121.909 120.400 -0.006 0.000 3.274 115 K HA -0.270 4.052 4.320 0.003 0.000 0.300 115 K C -0.073 176.528 176.600 0.001 0.000 1.230 115 K CA 0.917 57.204 56.287 0.001 0.000 0.884 115 K CB -1.544 30.961 32.500 0.008 0.000 1.242 115 K HN 0.593 nan 8.250 nan 0.000 0.467 116 D N -1.148 119.250 120.400 -0.004 0.000 2.911 116 D HA -0.163 4.479 4.640 0.003 0.000 0.227 116 D C 0.478 176.780 176.300 0.003 0.000 1.164 116 D CA 1.432 55.431 54.000 -0.002 0.000 0.782 116 D CB -1.678 39.122 40.800 -0.000 0.000 1.094 116 D HN 0.425 nan 8.370 nan 0.000 0.425 117 V N -2.196 117.721 119.914 0.005 0.000 3.376 117 V HA 0.132 4.254 4.120 0.003 0.000 0.303 117 V C 1.524 177.628 176.094 0.017 0.000 1.100 117 V CA 0.018 62.325 62.300 0.012 0.000 1.126 117 V CB 1.030 32.861 31.823 0.013 0.000 1.085 117 V HN -0.031 nan 8.190 nan 0.000 0.480 118 K N 1.662 122.076 120.400 0.024 0.000 2.379 118 K HA 0.412 4.734 4.320 0.003 0.000 0.194 118 K C 0.128 176.756 176.600 0.046 0.000 1.031 118 K CA 0.642 56.947 56.287 0.031 0.000 1.037 118 K CB 0.046 32.566 32.500 0.033 0.000 0.824 118 K HN 0.778 nan 8.250 nan 0.000 0.516 119 L N -2.593 118.662 121.223 0.053 0.000 2.622 119 L HA 0.520 4.862 4.340 0.003 0.000 0.258 119 L C -1.933 174.989 176.870 0.087 0.000 0.996 119 L CA -1.015 53.874 54.840 0.081 0.000 0.858 119 L CB 2.243 44.354 42.059 0.086 0.000 1.449 119 L HN -0.186 nan 8.230 nan 0.000 0.411 120 E N 1.842 122.130 120.200 0.146 0.000 2.290 120 E HA 0.664 5.016 4.350 0.003 0.000 0.274 120 E C -1.943 174.795 176.600 0.229 0.000 0.889 120 E CA -0.714 55.782 56.400 0.160 0.000 0.760 120 E CB 2.637 32.419 29.700 0.137 0.000 1.206 120 E HN 0.730 nan 8.360 nan 0.000 0.419 121 I N 4.144 124.803 120.570 0.148 0.000 2.447 121 I HA 0.261 4.433 4.170 0.003 0.000 0.287 121 I C -0.418 175.766 176.117 0.112 0.000 1.023 121 I CA -0.702 60.671 61.300 0.120 0.000 1.083 121 I CB 1.846 39.894 38.000 0.080 0.000 1.245 121 I HN 0.542 nan 8.210 nan 0.000 0.434 122 E N 6.051 126.326 120.200 0.125 0.000 2.212 122 E HA 0.888 5.240 4.350 0.003 0.000 0.270 122 E C -1.192 175.459 176.600 0.084 0.000 0.956 122 E CA -0.974 55.496 56.400 0.117 0.000 0.825 122 E CB 2.579 32.382 29.700 0.172 0.000 1.167 122 E HN 0.576 nan 8.360 nan 0.000 0.400 123 A N 2.389 125.253 122.820 0.073 0.000 2.515 123 A HA 0.708 5.030 4.320 0.003 0.000 0.296 123 A C -1.071 176.495 177.584 -0.029 0.000 1.094 123 A CA -0.932 51.129 52.037 0.040 0.000 0.718 123 A CB 1.149 20.179 19.000 0.051 0.000 1.307 123 A HN 0.622 nan 8.150 nan 0.000 0.408 124 I N 0.728 121.234 120.570 -0.106 0.000 2.498 124 I HA 0.633 4.805 4.170 0.003 0.000 0.290 124 I C 0.200 176.212 176.117 -0.175 0.000 1.032 124 I CA -0.467 60.652 61.300 -0.302 0.000 1.073 124 I CB 2.069 39.794 38.000 -0.457 0.000 1.251 124 I HN 0.795 nan 8.210 nan 0.000 0.426 125 A N 5.508 128.227 122.820 -0.168 0.000 2.423 125 A HA 0.925 5.247 4.320 0.003 0.000 0.304 125 A C -0.816 176.715 177.584 -0.088 0.000 1.104 125 A CA -0.643 51.346 52.037 -0.080 0.000 0.757 125 A CB 1.995 20.977 19.000 -0.030 0.000 1.313 125 A HN 0.589 nan 8.150 nan 0.000 0.423 126 V N -1.044 118.842 119.914 -0.047 0.000 2.680 126 V HA 0.787 4.908 4.120 0.003 0.000 0.309 126 V C -0.239 175.847 176.094 -0.013 0.000 1.052 126 V CA -0.931 61.349 62.300 -0.033 0.000 0.908 126 V CB 1.535 33.340 31.823 -0.029 0.000 1.001 126 V HN 0.976 nan 8.190 nan 0.000 0.431 127 R N 2.832 123.329 120.500 -0.004 0.000 2.229 127 R HA 0.617 4.958 4.340 0.003 0.000 0.332 127 R C -0.031 176.271 176.300 0.003 0.000 0.989 127 R CA -0.093 56.009 56.100 0.003 0.000 0.842 127 R CB 1.254 31.560 30.300 0.010 0.000 1.119 127 R HN 1.014 nan 8.270 nan 0.000 0.456 128 S N 0.000 115.701 115.700 0.002 0.000 2.498 128 S HA 0.000 4.472 4.470 0.003 0.000 0.327 128 S CA 0.000 58.201 58.200 0.002 0.000 1.107 128 S CB 0.000 63.200 63.200 0.000 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517