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 2uyn_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 0.000 176.619 176.600 0.032 0.000 0.988 2 K CA 0.000 56.306 56.287 0.032 0.000 0.838 2 K CB 0.000 32.512 32.500 0.019 0.000 1.064 3 K N 1.562 121.985 120.400 0.038 0.000 2.368 3 K HA 0.307 4.631 4.320 0.007 0.000 0.282 3 K C -0.015 176.610 176.600 0.043 0.000 1.035 3 K CA -0.274 56.034 56.287 0.036 0.000 0.973 3 K CB 0.062 32.583 32.500 0.034 0.000 0.957 3 K HN 0.328 nan 8.250 nan 0.000 0.474 4 I N 4.765 125.357 120.570 0.037 0.000 2.575 4 I HA 0.255 4.429 4.170 0.007 0.000 0.285 4 I C 0.552 176.695 176.117 0.044 0.000 1.085 4 I CA -0.153 61.173 61.300 0.043 0.000 1.403 4 I CB 0.763 38.784 38.000 0.034 0.000 1.409 4 I HN 0.557 nan 8.210 nan 0.000 0.557 5 I N 5.808 126.410 120.570 0.054 0.000 2.336 5 I HA 0.350 4.525 4.170 0.007 0.000 0.292 5 I C -0.140 176.006 176.117 0.049 0.000 0.991 5 I CA -0.290 61.040 61.300 0.050 0.000 1.227 5 I CB 1.268 39.302 38.000 0.058 0.000 1.366 5 I HN 0.588 nan 8.210 nan 0.000 0.466 6 E N 4.126 124.348 120.200 0.038 0.000 2.260 6 E HA 0.481 4.835 4.350 0.007 0.000 0.266 6 E C -1.310 175.307 176.600 0.029 0.000 0.887 6 E CA -0.436 55.984 56.400 0.033 0.000 0.777 6 E CB 2.015 31.729 29.700 0.023 0.000 1.205 6 E HN 0.568 nan 8.360 nan 0.000 0.414 7 T N 2.439 117.011 114.554 0.031 0.000 2.933 7 T HA 0.167 4.521 4.350 0.007 0.000 0.305 7 T C 0.207 174.921 174.700 0.025 0.000 1.092 7 T CA -0.420 61.696 62.100 0.027 0.000 1.008 7 T CB 1.722 70.607 68.868 0.029 0.000 1.102 7 T HN 0.490 nan 8.240 nan 0.000 0.469 8 Q N 1.918 121.730 119.800 0.020 0.000 2.472 8 Q HA 0.120 4.464 4.340 0.007 0.000 0.208 8 Q C 1.609 177.622 176.000 0.021 0.000 0.958 8 Q CA 0.397 56.211 55.803 0.018 0.000 0.932 8 Q CB 0.243 28.990 28.738 0.014 0.000 1.007 8 Q HN 0.518 nan 8.270 nan 0.000 0.508 9 R N -0.007 120.507 120.500 0.023 0.000 2.313 9 R HA 0.199 4.543 4.340 0.007 0.000 0.199 9 R C 0.195 176.512 176.300 0.029 0.000 0.958 9 R CA 0.090 56.206 56.100 0.025 0.000 1.047 9 R CB 0.516 30.831 30.300 0.025 0.000 0.955 9 R HN -0.014 nan 8.270 nan 0.000 0.481 10 A N 1.519 124.359 122.820 0.033 0.000 2.413 10 A HA 0.596 4.921 4.320 0.007 0.000 0.307 10 A C -2.608 175.002 177.584 0.043 0.000 1.087 10 A CA -1.916 50.145 52.037 0.039 0.000 0.750 10 A CB 1.358 20.387 19.000 0.048 0.000 1.296 10 A HN -0.161 nan 8.150 nan 0.000 0.423 11 P HA 0.257 nan 4.420 nan 0.000 0.269 11 P C 0.549 177.880 177.300 0.052 0.000 1.209 11 P CA 0.332 63.460 63.100 0.047 0.000 0.776 11 P CB 0.458 32.191 31.700 0.056 0.000 0.876 12 G N 1.441 110.257 108.800 0.027 0.000 2.554 12 G HA2 0.346 4.310 3.960 0.007 0.000 0.238 12 G HA3 0.346 4.310 3.960 0.007 0.000 0.238 12 G C -0.072 174.820 174.900 -0.013 0.000 1.259 12 G CA -0.116 44.984 45.100 0.000 0.000 0.843 12 G HN 0.651 nan 8.290 nan 0.000 0.582 13 A N 0.840 123.591 122.820 -0.115 0.000 2.511 13 A HA 0.313 4.638 4.320 0.007 0.000 0.242 13 A C 1.333 178.747 177.584 -0.283 0.000 1.069 13 A CA 0.173 51.979 52.037 -0.384 0.000 0.763 13 A CB -0.056 18.405 19.000 -0.900 0.000 1.001 13 A HN 1.247 nan 8.150 nan 0.000 0.498 14 I N 0.120 120.619 120.570 -0.118 0.000 3.875 14 I HA 0.521 4.695 4.170 0.007 0.000 0.329 14 I C 0.612 176.712 176.117 -0.028 0.000 1.295 14 I CA 0.288 61.579 61.300 -0.016 0.000 1.129 14 I CB -0.248 37.804 38.000 0.088 0.000 1.008 14 I HN 0.552 nan 8.210 nan 0.000 0.413 15 G N 1.635 110.298 108.800 -0.227 0.000 2.706 15 G HA2 0.445 4.409 3.960 0.007 0.000 0.307 15 G HA3 0.445 4.409 3.960 0.007 0.000 0.307 15 G C -2.990 171.734 174.900 -0.292 0.000 1.307 15 G CA -0.667 44.368 45.100 -0.108 0.000 0.790 15 G HN -0.060 nan 8.290 nan 0.000 0.503 16 P HA 0.297 nan 4.420 nan 0.000 0.244 16 P C -1.602 175.738 177.300 0.066 0.000 1.769 16 P CA 0.156 63.230 63.100 -0.043 0.000 1.102 16 P CB -0.853 30.852 31.700 0.009 0.000 1.937 17 Y N -0.024 120.276 120.300 0.000 0.000 2.656 17 Y HA 0.600 5.153 4.550 0.005 0.000 0.334 17 Y C -0.857 175.048 175.900 0.009 0.000 1.179 17 Y CA -1.958 56.144 58.100 0.003 0.000 1.050 17 Y CB 0.647 39.111 38.460 0.006 0.000 1.308 17 Y HN 0.009 nan 8.280 nan 0.000 0.456 18 V N -0.118 119.950 119.914 0.256 0.000 2.834 18 V HA 0.459 4.583 4.120 0.007 0.000 0.313 18 V C 0.732 176.989 176.094 0.272 0.000 1.060 18 V CA -0.676 61.728 62.300 0.174 0.000 0.989 18 V CB 1.769 33.650 31.823 0.096 0.000 1.041 18 V HN 1.046 nan 8.190 nan 0.000 0.459 19 Q N 2.116 122.032 119.800 0.193 0.000 2.124 19 Q HA 0.236 4.581 4.340 0.007 0.000 0.202 19 Q C 0.949 177.031 176.000 0.137 0.000 0.977 19 Q CA 1.614 57.528 55.803 0.184 0.000 0.850 19 Q CB 0.067 28.879 28.738 0.124 0.000 0.901 19 Q HN 1.061 nan 8.270 nan 0.000 0.429 20 G N -0.885 107.986 108.800 0.119 0.000 2.677 20 G HA2 0.479 4.443 3.960 0.007 0.000 0.291 20 G HA3 0.479 4.443 3.960 0.007 0.000 0.291 20 G C -2.185 172.781 174.900 0.111 0.000 1.435 20 G CA -0.492 44.679 45.100 0.117 0.000 0.826 20 G HN -0.013 nan 8.290 nan 0.000 0.491 21 V N 0.261 120.257 119.914 0.137 0.000 2.709 21 V HA 0.712 4.836 4.120 0.007 0.000 0.308 21 V C -1.654 174.529 176.094 0.147 0.000 1.062 21 V CA -0.827 61.545 62.300 0.119 0.000 0.901 21 V CB 2.039 33.915 31.823 0.089 0.000 1.003 21 V HN 0.754 nan 8.190 nan 0.000 0.425 22 D N 5.091 125.554 120.400 0.105 0.000 2.414 22 D HA 0.371 5.015 4.640 0.007 0.000 0.232 22 D C 0.546 176.900 176.300 0.091 0.000 1.070 22 D CA -0.231 53.826 54.000 0.096 0.000 0.839 22 D CB 1.642 42.480 40.800 0.063 0.000 1.079 22 D HN 0.554 nan 8.370 nan 0.000 0.521 23 L N 2.846 124.137 121.223 0.114 0.000 2.592 23 L HA 0.304 4.648 4.340 0.007 0.000 0.227 23 L C 1.775 178.687 176.870 0.070 0.000 1.127 23 L CA 0.300 55.199 54.840 0.099 0.000 0.884 23 L CB -0.082 42.064 42.059 0.145 0.000 1.065 23 L HN 0.728 nan 8.230 nan 0.000 0.457 24 G N 0.585 109.421 108.800 0.059 0.000 3.400 24 G HA2 -0.390 3.574 3.960 0.007 0.000 0.209 24 G HA3 -0.390 3.574 3.960 0.007 0.000 0.209 24 G C 1.158 176.079 174.900 0.035 0.000 1.411 24 G CA 0.510 45.635 45.100 0.041 0.000 0.917 24 G HN 0.371 nan 8.290 nan 0.000 0.570 25 S N -0.112 115.612 115.700 0.041 0.000 2.470 25 S HA 0.584 5.058 4.470 0.007 0.000 0.225 25 S C 0.855 175.466 174.600 0.019 0.000 1.006 25 S CA 1.592 59.810 58.200 0.030 0.000 0.934 25 S CB 0.323 63.544 63.200 0.035 0.000 0.778 25 S HN 1.166 nan 8.310 nan 0.000 0.517 26 M N 1.007 120.628 119.600 0.035 0.000 2.413 26 M HA 0.527 5.011 4.480 0.007 0.000 0.287 26 M C -2.423 173.895 176.300 0.029 0.000 1.186 26 M CA -0.540 54.756 55.300 -0.007 0.000 0.927 26 M CB 2.302 34.904 32.600 0.003 0.000 1.715 26 M HN -0.065 nan 8.290 nan 0.000 0.478 27 V N 4.306 124.185 119.914 -0.058 0.000 2.495 27 V HA 0.578 4.702 4.120 0.007 0.000 0.298 27 V C -1.239 174.797 176.094 -0.097 0.000 1.031 27 V CA -0.405 61.905 62.300 0.017 0.000 0.871 27 V CB 1.847 33.677 31.823 0.012 0.000 0.988 27 V HN 0.692 nan 8.190 nan 0.000 0.432 28 F N 2.452 122.420 119.950 0.030 0.000 2.443 28 F HA 0.626 5.156 4.527 0.006 0.000 0.335 28 F C 0.756 176.575 175.800 0.032 0.000 1.104 28 F CA -0.511 57.508 58.000 0.031 0.000 1.013 28 F CB 2.119 41.137 39.000 0.029 0.000 1.136 28 F HN 0.535 nan 8.300 nan 0.000 0.470 29 T N -0.703 113.962 114.554 0.184 0.000 2.929 29 T HA 0.558 4.912 4.350 0.007 0.000 0.284 29 T C 0.182 174.951 174.700 0.115 0.000 1.014 29 T CA -0.796 61.381 62.100 0.128 0.000 1.051 29 T CB 1.333 70.247 68.868 0.076 0.000 1.028 29 T HN 0.444 nan 8.240 nan 0.000 0.485 30 S N 0.534 116.271 115.700 0.062 0.000 2.589 30 S HA 0.499 4.973 4.470 0.007 0.000 0.265 30 S C 1.016 175.597 174.600 -0.032 0.000 1.342 30 S CA -0.290 57.882 58.200 -0.046 0.000 1.005 30 S CB 0.114 63.207 63.200 -0.179 0.000 0.909 30 S HN 1.084 nan 8.310 nan 0.000 0.555 31 G N 1.391 110.147 108.800 -0.073 0.000 2.365 31 G HA2 0.279 4.244 3.960 0.007 0.000 0.249 31 G HA3 0.279 4.244 3.960 0.007 0.000 0.249 31 G C -0.561 174.330 174.900 -0.015 0.000 1.288 31 G CA -0.374 44.733 45.100 0.011 0.000 0.887 31 G HN 0.452 nan 8.290 nan 0.000 0.524 32 Q N 1.002 120.821 119.800 0.032 0.000 2.290 32 Q HA 0.391 4.736 4.340 0.007 0.000 0.259 32 Q C 0.468 176.490 176.000 0.037 0.000 0.941 32 Q CA -0.413 55.407 55.803 0.029 0.000 0.912 32 Q CB 2.082 30.832 28.738 0.020 0.000 1.244 32 Q HN 0.712 nan 8.270 nan 0.000 0.441 33 I N -0.397 120.196 120.570 0.037 0.000 2.676 33 I HA 0.551 4.725 4.170 0.007 0.000 0.309 33 I C -2.016 174.119 176.117 0.031 0.000 0.990 33 I CA -2.757 58.566 61.300 0.038 0.000 1.168 33 I CB 1.909 39.932 38.000 0.038 0.000 1.343 33 I HN 0.261 nan 8.210 nan 0.000 0.482 34 P HA 0.137 nan 4.420 nan 0.000 0.231 34 P C -0.289 177.025 177.300 0.023 0.000 1.756 34 P CA 0.174 63.286 63.100 0.021 0.000 0.990 34 P CB 0.178 31.890 31.700 0.020 0.000 1.973 38 Q N 0.948 120.757 119.800 0.016 0.000 2.089 38 Q HA 0.084 4.428 4.340 0.007 0.000 0.195 38 Q C 1.955 177.962 176.000 0.012 0.000 0.963 38 Q CA 2.436 58.247 55.803 0.013 0.000 0.834 38 Q CB -1.279 27.466 28.738 0.013 0.000 0.906 38 Q HN 0.603 nan 8.270 nan 0.000 0.452 39 T N -5.424 109.138 114.554 0.012 0.000 3.015 39 T HA 0.419 4.773 4.350 0.007 0.000 0.250 39 T C 1.826 176.533 174.700 0.011 0.000 1.057 39 T CA 1.238 63.345 62.100 0.011 0.000 1.066 39 T CB 0.471 69.346 68.868 0.011 0.000 0.959 39 T HN 1.614 nan 8.240 nan 0.000 0.488 40 G N 1.355 110.164 108.800 0.014 0.000 2.179 40 G HA2 -0.239 3.726 3.960 0.007 0.000 0.260 40 G HA3 -0.239 3.726 3.960 0.007 0.000 0.260 40 G C -0.196 174.713 174.900 0.015 0.000 0.977 40 G CA 0.235 45.344 45.100 0.015 0.000 0.641 40 G HN 0.677 nan 8.290 nan 0.000 0.533 41 E N -0.349 119.860 120.200 0.015 0.000 2.313 41 E HA 0.581 4.935 4.350 0.007 0.000 0.272 41 E C 0.192 176.802 176.600 0.016 0.000 1.038 41 E CA -0.540 55.869 56.400 0.015 0.000 0.863 41 E CB 1.243 30.951 29.700 0.013 0.000 1.060 41 E HN 0.358 nan 8.360 nan 0.000 0.402 42 I N 4.125 124.705 120.570 0.016 0.000 2.330 42 I HA 0.223 4.397 4.170 0.007 0.000 0.289 42 I C -1.972 174.155 176.117 0.017 0.000 1.001 42 I CA -2.228 59.083 61.300 0.018 0.000 1.193 42 I CB 0.918 38.929 38.000 0.018 0.000 1.345 42 I HN 0.267 nan 8.210 nan 0.000 0.461 43 P HA 0.107 nan 4.420 nan 0.000 0.268 43 P C 0.408 177.719 177.300 0.017 0.000 1.205 43 P CA -0.241 62.869 63.100 0.017 0.000 0.771 43 P CB 1.215 32.925 31.700 0.017 0.000 0.858 44 A N 1.729 124.559 122.820 0.016 0.000 1.929 44 A HA 0.063 4.388 4.320 0.007 0.000 0.216 44 A C 1.228 178.823 177.584 0.018 0.000 1.176 44 A CA 1.631 53.678 52.037 0.016 0.000 0.628 44 A CB -1.510 17.498 19.000 0.014 0.000 0.816 44 A HN 0.716 nan 8.150 nan 0.000 0.444 45 D N -0.928 119.483 120.400 0.019 0.000 2.304 45 D HA 0.435 5.079 4.640 0.007 0.000 0.250 45 D C 0.845 177.159 176.300 0.024 0.000 1.107 45 D CA 0.189 54.201 54.000 0.020 0.000 0.885 45 D CB 1.158 41.970 40.800 0.019 0.000 1.192 45 D HN 0.229 nan 8.370 nan 0.000 0.436 46 V N 1.714 121.644 119.914 0.027 0.000 2.626 46 V HA -0.090 4.034 4.120 0.007 0.000 0.252 46 V C 3.035 179.149 176.094 0.033 0.000 1.067 46 V CA 3.195 65.514 62.300 0.032 0.000 1.081 46 V CB -0.522 31.324 31.823 0.038 0.000 0.686 46 V HN 0.888 nan 8.190 nan 0.000 0.468 47 Q N -0.869 118.948 119.800 0.029 0.000 2.084 47 Q HA -0.312 4.032 4.340 0.007 0.000 0.202 47 Q C 1.927 177.944 176.000 0.029 0.000 0.978 47 Q CA 2.217 58.039 55.803 0.030 0.000 0.844 47 Q CB -0.831 27.923 28.738 0.028 0.000 0.898 47 Q HN 0.778 nan 8.270 nan 0.000 0.426 48 D N -0.145 120.270 120.400 0.025 0.000 2.149 48 D HA -0.113 4.531 4.640 0.007 0.000 0.201 48 D C 2.101 178.413 176.300 0.019 0.000 0.972 48 D CA 1.277 55.291 54.000 0.023 0.000 0.835 48 D CB -0.130 40.682 40.800 0.021 0.000 0.966 48 D HN 0.686 nan 8.370 nan 0.000 0.476 49 Q N 0.446 120.259 119.800 0.021 0.000 2.084 49 Q HA -0.091 4.254 4.340 0.007 0.000 0.202 49 Q C 2.228 178.236 176.000 0.013 0.000 0.978 49 Q CA 1.346 57.161 55.803 0.020 0.000 0.844 49 Q CB -0.100 28.655 28.738 0.027 0.000 0.898 49 Q HN 0.201 nan 8.270 nan 0.000 0.426 50 A N 1.243 124.075 122.820 0.019 0.000 1.877 50 A HA -0.225 4.100 4.320 0.007 0.000 0.216 50 A C 2.074 179.636 177.584 -0.037 0.000 1.186 50 A CA 1.694 53.739 52.037 0.013 0.000 0.620 50 A CB -0.445 18.581 19.000 0.043 0.000 0.822 50 A HN 0.150 nan 8.150 nan 0.000 0.443 51 R N -0.545 119.945 120.500 -0.017 0.000 2.081 51 R HA -0.087 4.258 4.340 0.007 0.000 0.235 51 R C 1.876 178.141 176.300 -0.059 0.000 1.131 51 R CA 1.683 57.764 56.100 -0.031 0.000 0.960 51 R CB -0.835 29.483 30.300 0.030 0.000 0.856 51 R HN 0.414 nan 8.270 nan 0.000 0.436 52 L N 0.132 121.339 121.223 -0.027 0.000 2.056 52 L HA -0.029 4.315 4.340 0.007 0.000 0.207 52 L C 1.883 178.725 176.870 -0.047 0.000 1.078 52 L CA 1.953 56.781 54.840 -0.020 0.000 0.749 52 L CB -0.789 41.271 42.059 0.002 0.000 0.901 52 L HN 0.192 nan 8.230 nan 0.000 0.433 53 S N -0.381 115.287 115.700 -0.053 0.000 2.368 53 S HA -0.164 4.310 4.470 0.007 0.000 0.225 53 S C 1.958 176.473 174.600 -0.143 0.000 1.030 53 S CA 1.676 59.841 58.200 -0.058 0.000 0.999 53 S CB -0.478 62.708 63.200 -0.023 0.000 0.844 53 S HN 0.444 nan 8.310 nan 0.000 0.459 54 L N 1.416 122.468 121.223 -0.285 0.000 2.056 54 L HA -0.085 4.260 4.340 0.007 0.000 0.207 54 L C 2.684 179.282 176.870 -0.453 0.000 1.078 54 L CA 1.047 55.515 54.840 -0.620 0.000 0.749 54 L CB -0.505 40.795 42.059 -1.265 0.000 0.901 54 L HN 0.243 nan 8.230 nan 0.000 0.433 55 E N 0.141 120.221 120.200 -0.201 0.000 2.110 55 E HA -0.190 4.164 4.350 0.007 0.000 0.193 55 E C 1.866 178.465 176.600 -0.002 0.000 0.988 55 E CA 0.993 57.398 56.400 0.009 0.000 0.804 55 E CB -0.330 29.401 29.700 0.051 0.000 0.745 55 E HN 0.513 nan 8.360 nan 0.000 0.458 56 N N 0.693 119.376 118.700 -0.028 0.000 2.120 56 N HA -0.115 4.629 4.740 0.007 0.000 0.188 56 N C 2.077 177.585 175.510 -0.004 0.000 1.024 56 N CA 0.734 53.782 53.050 -0.004 0.000 0.852 56 N CB -0.487 38.002 38.487 0.003 0.000 1.003 56 N HN -0.005 nan 8.380 nan 0.000 0.424 57 V N 1.693 121.584 119.914 -0.039 0.000 2.261 57 V HA -0.238 3.886 4.120 0.007 0.000 0.246 57 V C 2.478 178.568 176.094 -0.006 0.000 1.047 57 V CA 1.638 63.922 62.300 -0.026 0.000 1.015 57 V CB -0.498 31.287 31.823 -0.063 0.000 0.642 57 V HN 0.369 nan 8.190 nan 0.000 0.446 58 K N 0.332 120.733 120.400 0.001 0.000 2.044 58 K HA -0.242 4.082 4.320 0.007 0.000 0.210 58 K C 2.182 178.792 176.600 0.015 0.000 1.049 58 K CA 1.809 58.114 56.287 0.029 0.000 0.927 58 K CB -0.423 32.141 32.500 0.107 0.000 0.713 58 K HN 0.414 nan 8.250 nan 0.000 0.443 59 A N 1.235 124.070 122.820 0.025 0.000 1.917 59 A HA -0.179 4.145 4.320 0.007 0.000 0.219 59 A C 2.106 179.705 177.584 0.025 0.000 1.182 59 A CA 1.854 53.906 52.037 0.025 0.000 0.633 59 A CB -0.596 18.421 19.000 0.029 0.000 0.819 59 A HN 0.404 nan 8.150 nan 0.000 0.448 60 I N -0.851 119.736 120.570 0.028 0.000 2.286 60 I HA -0.161 4.013 4.170 0.007 0.000 0.245 60 I C 2.319 178.454 176.117 0.029 0.000 1.104 60 I CA 0.842 62.163 61.300 0.036 0.000 1.397 60 I CB -0.294 37.735 38.000 0.048 0.000 1.072 60 I HN 0.143 nan 8.210 nan 0.000 0.417 61 V N 0.464 120.389 119.914 0.019 0.000 2.343 61 V HA -0.231 3.893 4.120 0.007 0.000 0.247 61 V C 2.427 178.524 176.094 0.005 0.000 1.051 61 V CA 1.571 63.877 62.300 0.010 0.000 1.036 61 V CB -0.388 31.435 31.823 0.000 0.000 0.654 61 V HN 0.240 nan 8.190 nan 0.000 0.451 62 V N 0.257 120.172 119.914 0.001 0.000 2.515 62 V HA -0.200 3.924 4.120 0.007 0.000 0.250 62 V C 2.658 178.758 176.094 0.010 0.000 1.058 62 V CA 1.725 64.025 62.300 0.000 0.000 1.064 62 V CB -1.019 30.803 31.823 -0.002 0.000 0.675 62 V HN 0.558 nan 8.190 nan 0.000 0.461 63 A N 0.044 122.873 122.820 0.016 0.000 2.019 63 A HA -0.054 4.271 4.320 0.007 0.000 0.219 63 A C 2.259 179.856 177.584 0.021 0.000 1.164 63 A CA 1.779 53.828 52.037 0.020 0.000 0.644 63 A CB -0.498 18.518 19.000 0.026 0.000 0.805 63 A HN 0.579 nan 8.150 nan 0.000 0.449 64 A N -1.931 120.903 122.820 0.022 0.000 2.208 64 A HA 0.408 4.732 4.320 0.007 0.000 0.209 64 A C 1.745 179.339 177.584 0.017 0.000 1.161 64 A CA 1.213 53.264 52.037 0.024 0.000 0.782 64 A CB -0.793 18.224 19.000 0.029 0.000 0.816 64 A HN 1.867 nan 8.150 nan 0.000 0.477 65 G N -1.605 107.202 108.800 0.012 0.000 2.131 65 G HA2 -0.178 3.786 3.960 0.007 0.000 0.223 65 G HA3 -0.178 3.786 3.960 0.007 0.000 0.223 65 G C 0.017 174.919 174.900 0.004 0.000 0.990 65 G CA 0.337 45.442 45.100 0.008 0.000 0.671 65 G HN 0.409 nan 8.290 nan 0.000 0.521 66 L N 0.373 121.597 121.223 0.002 0.000 2.335 66 L HA 0.837 5.181 4.340 0.007 0.000 0.268 66 L C 1.008 177.870 176.870 -0.014 0.000 1.016 66 L CA -0.434 54.404 54.840 -0.004 0.000 0.805 66 L CB 1.845 43.902 42.059 -0.003 0.000 1.311 66 L HN 0.392 nan 8.230 nan 0.000 0.456 67 S N -1.360 114.329 115.700 -0.019 0.000 2.689 67 S HA 0.371 4.845 4.470 0.007 0.000 0.306 67 S C 0.665 175.226 174.600 -0.064 0.000 1.104 67 S CA -0.807 57.368 58.200 -0.041 0.000 0.973 67 S CB 1.683 64.868 63.200 -0.025 0.000 1.121 67 S HN 0.253 nan 8.310 nan 0.000 0.523 68 V N 1.474 121.292 119.914 -0.161 0.000 2.392 68 V HA -0.081 4.044 4.120 0.007 0.000 0.249 68 V C 2.589 178.684 176.094 0.003 0.000 1.059 68 V CA 2.467 64.637 62.300 -0.217 0.000 1.051 68 V CB -1.479 29.916 31.823 -0.713 0.000 0.658 68 V HN 1.067 nan 8.190 nan 0.000 0.455 69 G N -0.905 107.901 108.800 0.011 0.000 2.625 69 G HA2 -0.164 3.801 3.960 0.007 0.000 0.214 69 G HA3 -0.164 3.801 3.960 0.007 0.000 0.214 69 G C 1.022 175.954 174.900 0.052 0.000 1.132 69 G CA 0.636 45.774 45.100 0.064 0.000 0.782 69 G HN 0.525 nan 8.290 nan 0.000 0.538 70 D N 0.142 120.562 120.400 0.034 0.000 2.350 70 D HA 0.093 4.737 4.640 0.007 0.000 0.213 70 D C 1.001 177.318 176.300 0.029 0.000 1.031 70 D CA -0.138 53.873 54.000 0.020 0.000 0.861 70 D CB 0.567 41.368 40.800 0.002 0.000 0.926 70 D HN 0.290 nan 8.370 nan 0.000 0.520 71 I N 1.775 122.392 120.570 0.079 0.000 2.533 71 I HA -0.031 4.144 4.170 0.007 0.000 0.284 71 I C 1.475 177.631 176.117 0.065 0.000 1.109 71 I CA -0.006 61.351 61.300 0.095 0.000 1.412 71 I CB 0.826 38.958 38.000 0.220 0.000 1.396 71 I HN -0.120 nan 8.210 nan 0.000 0.543 72 I N 2.682 123.257 120.570 0.010 0.000 4.323 72 I HA 0.363 4.537 4.170 0.007 0.000 0.328 72 I C 0.233 176.340 176.117 -0.017 0.000 1.310 72 I CA 0.149 61.442 61.300 -0.011 0.000 1.186 72 I CB 0.221 38.203 38.000 -0.030 0.000 1.130 72 I HN 0.362 nan 8.210 nan 0.000 0.411 73 K N 1.373 121.763 120.400 -0.015 0.000 2.543 73 K HA 0.725 5.050 4.320 0.007 0.000 0.255 73 K C -1.574 175.035 176.600 0.015 0.000 0.934 73 K CA -0.481 55.800 56.287 -0.010 0.000 0.810 73 K CB 1.726 34.209 32.500 -0.029 0.000 1.315 73 K HN 0.192 nan 8.250 nan 0.000 0.433 74 M N 2.085 121.706 119.600 0.035 0.000 2.572 74 M HA 0.465 4.949 4.480 0.007 0.000 0.299 74 M C -0.858 175.429 176.300 -0.020 0.000 1.205 74 M CA -0.949 54.383 55.300 0.054 0.000 0.876 74 M CB 2.594 35.298 32.600 0.173 0.000 1.728 74 M HN 0.590 nan 8.290 nan 0.000 0.458 75 T N 1.597 116.101 114.554 -0.083 0.000 2.824 75 T HA 0.577 4.931 4.350 0.007 0.000 0.282 75 T C -0.721 173.766 174.700 -0.354 0.000 0.993 75 T CA -0.577 61.350 62.100 -0.288 0.000 0.967 75 T CB 1.805 70.398 68.868 -0.458 0.000 0.960 75 T HN 0.408 nan 8.240 nan 0.000 0.441 76 V N 4.429 124.130 119.914 -0.355 0.000 2.326 76 V HA 0.454 4.579 4.120 0.007 0.000 0.281 76 V C -0.898 175.035 176.094 -0.269 0.000 1.015 76 V CA -0.858 61.328 62.300 -0.191 0.000 0.823 76 V CB 0.203 32.010 31.823 -0.027 0.000 1.009 76 V HN 0.775 nan 8.190 nan 0.000 0.436 77 F N 6.043 126.005 119.950 0.020 0.000 2.411 77 F HA 0.691 5.222 4.527 0.005 0.000 0.350 77 F C 0.406 176.208 175.800 0.004 0.000 1.114 77 F CA -0.604 57.395 58.000 -0.002 0.000 1.135 77 F CB 1.128 40.125 39.000 -0.006 0.000 1.120 77 F HN 0.452 nan 8.300 nan 0.000 0.495 78 I N -0.957 119.705 120.570 0.153 0.000 3.002 78 I HA 0.596 4.770 4.170 0.007 0.000 0.310 78 I C 0.474 176.629 176.117 0.064 0.000 1.087 78 I CA -0.771 60.586 61.300 0.094 0.000 1.017 78 I CB 2.474 40.513 38.000 0.065 0.000 1.226 78 I HN 0.552 nan 8.210 nan 0.000 0.443 79 T N -2.547 112.036 114.554 0.047 0.000 3.040 79 T HA 0.228 4.583 4.350 0.007 0.000 0.250 79 T C 0.049 174.758 174.700 0.014 0.000 1.058 79 T CA 0.254 62.370 62.100 0.027 0.000 0.988 79 T CB -0.218 68.664 68.868 0.024 0.000 0.993 79 T HN 0.703 nan 8.240 nan 0.000 0.519 80 D N 0.086 120.496 120.400 0.018 0.000 2.470 80 D HA 0.300 4.945 4.640 0.007 0.000 0.233 80 D C 0.588 176.898 176.300 0.016 0.000 1.372 80 D CA -0.566 53.442 54.000 0.013 0.000 0.994 80 D CB 1.195 42.009 40.800 0.023 0.000 1.377 80 D HN 0.033 nan 8.370 nan 0.000 0.586 81 L N 2.842 124.055 121.223 -0.016 0.000 2.353 81 L HA -0.088 4.256 4.340 0.007 0.000 0.220 81 L C 1.723 178.629 176.870 0.060 0.000 1.133 81 L CA 0.524 55.350 54.840 -0.024 0.000 0.798 81 L CB -0.129 41.867 42.059 -0.106 0.000 0.922 81 L HN 0.359 nan 8.230 nan 0.000 0.445 82 N N -0.108 118.620 118.700 0.046 0.000 2.364 82 N HA -0.172 4.572 4.740 0.007 0.000 0.183 82 N C 1.142 176.698 175.510 0.077 0.000 1.022 82 N CA 1.069 54.153 53.050 0.056 0.000 0.883 82 N CB -0.151 38.357 38.487 0.035 0.000 0.965 82 N HN 0.330 nan 8.380 nan 0.000 0.438 83 D N -0.733 119.722 120.400 0.091 0.000 2.349 83 D HA -0.016 4.628 4.640 0.007 0.000 0.215 83 D C 1.461 177.849 176.300 0.146 0.000 1.016 83 D CA -0.108 53.949 54.000 0.095 0.000 0.870 83 D CB -0.159 40.691 40.800 0.085 0.000 0.917 83 D HN 0.107 nan 8.370 nan 0.000 0.524 84 F N 2.475 122.415 119.950 -0.017 0.000 2.095 84 F HA -0.206 4.323 4.527 0.004 0.000 0.298 84 F C 2.230 178.008 175.800 -0.037 0.000 1.104 84 F CA 1.266 59.245 58.000 -0.035 0.000 1.232 84 F CB -0.495 38.479 39.000 -0.043 0.000 0.987 84 F HN -0.033 nan 8.300 nan 0.000 0.475 85 A N -0.983 121.812 122.820 -0.042 0.000 1.902 85 A HA -0.173 4.151 4.320 0.007 0.000 0.217 85 A C 2.236 179.752 177.584 -0.113 0.000 1.181 85 A CA 2.258 54.208 52.037 -0.146 0.000 0.623 85 A CB -1.372 17.594 19.000 -0.056 0.000 0.818 85 A HN 0.420 nan 8.150 nan 0.000 0.443 86 T N 0.342 114.873 114.554 -0.038 0.000 2.708 86 T HA -0.090 4.264 4.350 0.007 0.000 0.266 86 T C 1.799 176.490 174.700 -0.014 0.000 1.037 86 T CA 1.541 63.633 62.100 -0.014 0.000 1.146 86 T CB -0.415 68.462 68.868 0.015 0.000 0.865 86 T HN 0.426 nan 8.240 nan 0.000 0.435 87 I N 1.551 122.115 120.570 -0.010 0.000 2.226 87 I HA -0.204 3.970 4.170 0.007 0.000 0.245 87 I C 2.472 178.567 176.117 -0.037 0.000 1.100 87 I CA 0.961 62.268 61.300 0.012 0.000 1.374 87 I CB -0.385 37.654 38.000 0.064 0.000 1.057 87 I HN 0.174 nan 8.210 nan 0.000 0.413 88 N N 0.497 119.067 118.700 -0.216 0.000 2.166 88 N HA -0.219 4.525 4.740 0.007 0.000 0.186 88 N C 1.831 177.280 175.510 -0.103 0.000 1.019 88 N CA 1.231 54.106 53.050 -0.292 0.000 0.856 88 N CB -0.284 37.876 38.487 -0.545 0.000 0.993 88 N HN 0.311 nan 8.380 nan 0.000 0.426 89 E N 0.917 121.074 120.200 -0.072 0.000 2.051 89 E HA -0.065 4.289 4.350 0.007 0.000 0.192 89 E C 1.930 178.572 176.600 0.069 0.000 0.991 89 E CA 0.699 57.096 56.400 -0.006 0.000 0.799 89 E CB -0.305 29.389 29.700 -0.011 0.000 0.748 89 E HN 0.047 nan 8.360 nan 0.000 0.449 90 V N 0.347 120.310 119.914 0.082 0.000 2.295 90 V HA -0.261 3.864 4.120 0.007 0.000 0.246 90 V C 2.172 178.391 176.094 0.209 0.000 1.049 90 V CA 2.129 64.501 62.300 0.120 0.000 1.024 90 V CB -0.773 31.101 31.823 0.085 0.000 0.648 90 V HN 0.371 nan 8.190 nan 0.000 0.447 91 Y N 1.184 121.525 120.300 0.069 0.000 2.145 91 Y HA -0.255 4.298 4.550 0.005 0.000 0.286 91 Y C 2.671 178.752 175.900 0.302 0.000 1.145 91 Y CA 2.308 60.505 58.100 0.161 0.000 1.148 91 Y CB -0.289 38.205 38.460 0.056 0.000 0.981 91 Y HN 0.170 nan 8.280 nan 0.000 0.507 92 K N -0.045 120.591 120.400 0.393 0.000 2.032 92 K HA -0.261 4.063 4.320 0.007 0.000 0.209 92 K C 2.081 178.893 176.600 0.354 0.000 1.048 92 K CA 2.108 58.551 56.287 0.260 0.000 0.927 92 K CB -0.267 32.253 32.500 0.034 0.000 0.712 92 K HN 0.474 nan 8.250 nan 0.000 0.441 93 Q N -0.537 119.414 119.800 0.251 0.000 2.170 93 Q HA -0.182 4.162 4.340 0.007 0.000 0.203 93 Q C 1.999 178.128 176.000 0.214 0.000 0.976 93 Q CA 1.544 57.466 55.803 0.198 0.000 0.858 93 Q CB -0.175 28.645 28.738 0.136 0.000 0.907 93 Q HN 0.367 nan 8.270 nan 0.000 0.433 94 F N 0.338 120.343 119.950 0.091 0.000 2.075 94 F HA -0.231 4.302 4.527 0.011 0.000 0.297 94 F C 1.631 177.421 175.800 -0.017 0.000 1.113 94 F CA 1.422 59.415 58.000 -0.012 0.000 1.218 94 F CB -0.218 38.683 39.000 -0.165 0.000 0.984 94 F HN -0.069 nan 8.300 nan 0.000 0.472 95 F N 0.932 121.023 119.950 0.235 0.000 2.146 95 F HA -0.170 4.361 4.527 0.005 0.000 0.298 95 F C 2.297 178.155 175.800 0.097 0.000 1.096 95 F CA 1.594 59.688 58.000 0.156 0.000 1.275 95 F CB -0.795 38.429 39.000 0.373 0.000 1.008 95 F HN -0.043 nan 8.300 nan 0.000 0.480 96 D N 0.172 120.761 120.400 0.314 0.000 2.144 96 D HA -0.206 4.438 4.640 0.007 0.000 0.199 96 D C 2.124 178.436 176.300 0.021 0.000 0.984 96 D CA 1.508 55.603 54.000 0.159 0.000 0.834 96 D CB -0.536 40.370 40.800 0.176 0.000 0.955 96 D HN 0.537 nan 8.370 nan 0.000 0.465 97 E N 0.081 120.250 120.200 -0.051 0.000 2.150 97 E HA -0.204 4.151 4.350 0.007 0.000 0.193 97 E C 0.965 177.352 176.600 -0.356 0.000 0.985 97 E CA 1.085 57.359 56.400 -0.210 0.000 0.814 97 E CB -0.308 29.232 29.700 -0.267 0.000 0.752 97 E HN 0.387 nan 8.360 nan 0.000 0.466 98 H N 0.493 119.416 119.070 -0.245 0.000 2.526 98 H HA 0.203 4.762 4.556 0.007 0.000 0.274 98 H C -0.155 175.095 175.328 -0.130 0.000 0.999 98 H CA 0.482 56.388 56.048 -0.237 0.000 1.157 98 H CB 0.269 29.794 29.762 -0.394 0.000 1.407 98 H HN 0.192 nan 8.280 nan 0.000 0.568 99 Q N -0.558 119.232 119.800 -0.018 0.000 2.434 99 Q HA -0.199 4.146 4.340 0.007 0.000 0.299 99 Q C -0.560 175.441 176.000 0.002 0.000 1.286 99 Q CA 0.343 56.138 55.803 -0.014 0.000 0.872 99 Q CB -1.336 27.384 28.738 -0.030 0.000 1.193 99 Q HN 0.536 nan 8.270 nan 0.000 0.466 100 A N 0.638 123.487 122.820 0.047 0.000 2.318 100 A HA 0.643 4.968 4.320 0.007 0.000 0.324 100 A C 0.522 178.110 177.584 0.006 0.000 1.170 100 A CA -0.095 51.994 52.037 0.087 0.000 0.810 100 A CB 0.920 20.053 19.000 0.222 0.000 1.198 100 A HN 0.307 nan 8.150 nan 0.000 0.484 101 T N 0.069 114.569 114.554 -0.089 0.000 2.900 101 T HA 0.411 4.766 4.350 0.007 0.000 0.307 101 T C -0.188 174.355 174.700 -0.261 0.000 1.065 101 T CA 0.034 61.969 62.100 -0.274 0.000 1.105 101 T CB -0.077 68.690 68.868 -0.168 0.000 0.979 101 T HN 0.329 nan 8.240 nan 0.000 0.544 102 Y N 2.574 122.806 120.300 -0.113 0.000 2.425 102 Y HA 0.339 4.894 4.550 0.009 0.000 0.331 102 Y C -1.359 174.380 175.900 -0.268 0.000 1.157 102 Y CA -2.287 55.618 58.100 -0.324 0.000 1.372 102 Y CB -0.551 37.795 38.460 -0.190 0.000 1.253 102 Y HN 0.557 nan 8.280 nan 0.000 0.536 103 P HA 0.117 nan 4.420 nan 0.000 0.277 103 P C -0.267 177.015 177.300 -0.030 0.000 1.276 103 P CA -0.586 62.464 63.100 -0.084 0.000 0.788 103 P CB 0.391 32.052 31.700 -0.066 0.000 1.114 104 T N -1.836 112.707 114.554 -0.019 0.000 2.856 104 T HA 0.369 4.723 4.350 0.007 0.000 0.306 104 T C 0.111 174.799 174.700 -0.020 0.000 1.062 104 T CA -0.423 61.666 62.100 -0.018 0.000 1.083 104 T CB 0.759 69.617 68.868 -0.016 0.000 0.984 104 T HN 0.550 nan 8.240 nan 0.000 0.542 105 R N 0.321 120.799 120.500 -0.038 0.000 2.643 105 R HA 0.526 4.870 4.340 0.007 0.000 0.269 105 R C -1.516 174.740 176.300 -0.074 0.000 1.037 105 R CA -0.589 55.477 56.100 -0.056 0.000 0.894 105 R CB 2.143 32.383 30.300 -0.100 0.000 1.238 105 R HN 0.788 nan 8.270 nan 0.000 0.459 106 S N 1.299 116.938 115.700 -0.102 0.000 2.536 106 S HA 0.613 5.087 4.470 0.007 0.000 0.298 106 S C -1.534 172.962 174.600 -0.174 0.000 1.083 106 S CA -0.587 57.539 58.200 -0.124 0.000 0.995 106 S CB 1.753 64.878 63.200 -0.126 0.000 1.058 106 S HN 0.624 nan 8.310 nan 0.000 0.488 107 C N 3.582 122.788 119.300 -0.157 0.000 2.608 107 C HA 0.867 5.331 4.460 0.007 0.000 0.325 107 C C -1.074 173.798 174.990 -0.197 0.000 1.147 107 C CA -0.282 58.629 59.018 -0.178 0.000 1.359 107 C CB -0.278 27.406 27.740 -0.094 0.000 1.912 107 C HN 0.855 nan 8.230 nan 0.000 0.466 108 V N 3.725 123.542 119.914 -0.162 0.000 2.971 108 V HA 0.597 4.722 4.120 0.007 0.000 0.309 108 V C -0.925 175.143 176.094 -0.043 0.000 1.130 108 V CA -0.557 61.686 62.300 -0.095 0.000 0.964 108 V CB 1.714 33.535 31.823 -0.002 0.000 1.029 108 V HN 0.968 nan 8.190 nan 0.000 0.427 109 Q N 2.214 121.977 119.800 -0.062 0.000 2.322 109 Q HA 0.610 4.954 4.340 0.007 0.000 0.256 109 Q C -0.242 175.770 176.000 0.019 0.000 0.960 109 Q CA -0.522 55.266 55.803 -0.025 0.000 0.934 109 Q CB 1.611 30.313 28.738 -0.060 0.000 1.200 109 Q HN 1.140 nan 8.270 nan 0.000 0.435 110 V N 0.831 120.777 119.914 0.054 0.000 3.262 110 V HA 0.609 4.733 4.120 0.007 0.000 0.313 110 V C 0.887 176.985 176.094 0.006 0.000 1.070 110 V CA 0.332 62.651 62.300 0.033 0.000 1.049 110 V CB 0.877 32.714 31.823 0.023 0.000 1.157 110 V HN 0.869 nan 8.190 nan 0.000 0.454 111 A N 0.485 123.300 122.820 -0.009 0.000 1.897 111 A HA 0.260 4.584 4.320 0.007 0.000 0.215 111 A C 1.365 178.942 177.584 -0.011 0.000 1.181 111 A CA 1.326 53.356 52.037 -0.011 0.000 0.620 111 A CB -0.183 18.807 19.000 -0.016 0.000 0.821 111 A HN 0.926 nan 8.150 nan 0.000 0.443 112 R N -1.966 118.522 120.500 -0.021 0.000 2.664 112 R HA 0.620 4.964 4.340 0.007 0.000 0.266 112 R C -2.162 174.117 176.300 -0.035 0.000 1.046 112 R CA -0.607 55.482 56.100 -0.019 0.000 0.885 112 R CB 0.856 31.145 30.300 -0.019 0.000 1.254 112 R HN 0.262 nan 8.270 nan 0.000 0.465 113 L N 2.386 123.595 121.223 -0.024 0.000 2.323 113 L HA 0.629 4.973 4.340 0.007 0.000 0.265 113 L C -2.199 174.658 176.870 -0.022 0.000 1.012 113 L CA -2.491 52.328 54.840 -0.035 0.000 0.820 113 L CB 2.252 44.304 42.059 -0.011 0.000 1.334 113 L HN 0.533 nan 8.230 nan 0.000 0.427 114 P HA -0.005 nan 4.420 nan 0.000 0.263 114 P C -0.482 176.823 177.300 0.008 0.000 1.175 114 P CA 0.260 63.357 63.100 -0.005 0.000 0.761 114 P CB 0.246 31.948 31.700 0.003 0.000 0.794 115 K N 1.593 122.000 120.400 0.011 0.000 3.274 115 K HA -0.267 4.058 4.320 0.007 0.000 0.300 115 K C -0.066 176.541 176.600 0.012 0.000 1.230 115 K CA 0.925 57.220 56.287 0.014 0.000 0.884 115 K CB -1.555 30.958 32.500 0.021 0.000 1.242 115 K HN 0.610 nan 8.250 nan 0.000 0.467 116 D N -1.049 119.356 120.400 0.008 0.000 2.911 116 D HA -0.166 4.479 4.640 0.007 0.000 0.227 116 D C 0.497 176.805 176.300 0.014 0.000 1.164 116 D CA 1.430 55.435 54.000 0.009 0.000 0.782 116 D CB -1.693 39.112 40.800 0.008 0.000 1.094 116 D HN 0.416 nan 8.370 nan 0.000 0.425 117 V N -2.173 117.751 119.914 0.018 0.000 3.376 117 V HA 0.120 4.244 4.120 0.007 0.000 0.303 117 V C 1.513 177.625 176.094 0.030 0.000 1.100 117 V CA 0.037 62.351 62.300 0.025 0.000 1.126 117 V CB 1.015 32.855 31.823 0.029 0.000 1.085 117 V HN -0.035 nan 8.190 nan 0.000 0.480 118 K N 1.530 121.952 120.400 0.036 0.000 2.379 118 K HA 0.421 4.746 4.320 0.007 0.000 0.194 118 K C 0.134 176.770 176.600 0.060 0.000 1.031 118 K CA 0.648 56.961 56.287 0.043 0.000 1.037 118 K CB 0.103 32.628 32.500 0.042 0.000 0.824 118 K HN 0.777 nan 8.250 nan 0.000 0.516 119 L N -2.567 118.696 121.223 0.067 0.000 2.622 119 L HA 0.525 4.869 4.340 0.007 0.000 0.258 119 L C -1.972 174.960 176.870 0.102 0.000 0.996 119 L CA -0.988 53.909 54.840 0.096 0.000 0.858 119 L CB 2.270 44.386 42.059 0.095 0.000 1.449 119 L HN -0.183 nan 8.230 nan 0.000 0.411 120 E N 1.760 122.057 120.200 0.161 0.000 2.290 120 E HA 0.654 5.008 4.350 0.007 0.000 0.274 120 E C -1.976 174.759 176.600 0.226 0.000 0.889 120 E CA -0.697 55.808 56.400 0.175 0.000 0.760 120 E CB 2.650 32.454 29.700 0.173 0.000 1.206 120 E HN 0.732 nan 8.360 nan 0.000 0.419 121 I N 4.090 124.745 120.570 0.142 0.000 2.447 121 I HA 0.268 4.442 4.170 0.007 0.000 0.287 121 I C -0.414 175.760 176.117 0.094 0.000 1.023 121 I CA -0.687 60.673 61.300 0.101 0.000 1.083 121 I CB 1.862 39.899 38.000 0.061 0.000 1.245 121 I HN 0.544 nan 8.210 nan 0.000 0.434 122 E N 6.087 126.346 120.200 0.099 0.000 2.235 122 E HA 0.892 5.246 4.350 0.007 0.000 0.265 122 E C -1.239 175.401 176.600 0.067 0.000 0.940 122 E CA -0.986 55.472 56.400 0.095 0.000 0.819 122 E CB 2.623 32.412 29.700 0.147 0.000 1.206 122 E HN 0.574 nan 8.360 nan 0.000 0.409 123 A N 2.336 125.193 122.820 0.061 0.000 2.498 123 A HA 0.691 5.015 4.320 0.007 0.000 0.298 123 A C -1.097 176.469 177.584 -0.029 0.000 1.075 123 A CA -0.911 51.145 52.037 0.032 0.000 0.714 123 A CB 1.152 20.177 19.000 0.041 0.000 1.299 123 A HN 0.618 nan 8.150 nan 0.000 0.407 124 I N 0.830 121.339 120.570 -0.102 0.000 2.498 124 I HA 0.644 4.819 4.170 0.007 0.000 0.290 124 I C 0.234 176.243 176.117 -0.180 0.000 1.032 124 I CA -0.486 60.638 61.300 -0.292 0.000 1.073 124 I CB 2.081 39.830 38.000 -0.419 0.000 1.251 124 I HN 0.801 nan 8.210 nan 0.000 0.426 125 A N 5.498 128.207 122.820 -0.185 0.000 2.423 125 A HA 0.929 5.253 4.320 0.007 0.000 0.304 125 A C -0.833 176.689 177.584 -0.105 0.000 1.104 125 A CA -0.633 51.347 52.037 -0.094 0.000 0.757 125 A CB 2.007 20.981 19.000 -0.043 0.000 1.313 125 A HN 0.590 nan 8.150 nan 0.000 0.423 126 V N -1.131 118.748 119.914 -0.059 0.000 2.680 126 V HA 0.790 4.914 4.120 0.007 0.000 0.309 126 V C -0.260 175.822 176.094 -0.020 0.000 1.052 126 V CA -0.952 61.322 62.300 -0.043 0.000 0.908 126 V CB 1.599 33.399 31.823 -0.037 0.000 1.001 126 V HN 0.985 nan 8.190 nan 0.000 0.431 127 R N 3.152 123.646 120.500 -0.011 0.000 2.229 127 R HA 0.616 4.960 4.340 0.007 0.000 0.332 127 R C 0.067 176.367 176.300 -0.001 0.000 0.989 127 R CA 1.009 57.107 56.100 -0.002 0.000 0.842 127 R CB 0.609 30.912 30.300 0.004 0.000 1.119 127 R HN 1.685 nan 8.270 nan 0.000 0.456 128 S N 0.000 115.699 115.700 -0.001 0.000 2.498 128 S HA 0.000 4.474 4.470 0.007 0.000 0.327 128 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 128 S CB 0.000 63.201 63.200 0.002 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517