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 2gmf_1_A DATA FIRST_RESID 4 DATA SEQUENCE RSPSPSTQPW EHVNAIQEAR RLLNLSRDTA AEMNETVEVI SEMFDLQEPT DATA SEQUENCE cLQTRLELYK QGLRGSLTKL KGPLTMMASH YKQHcPPTPE TScATQIITF DATA SEQUENCE ESFKENLKDF LLVIPFDcWE P 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.282 176.300 -0.031 0.000 0.893 4 R CA 0.000 56.053 56.100 -0.078 0.000 0.921 4 R CB 0.000 30.176 30.300 -0.207 0.000 0.687 5 S N 3.749 119.463 115.700 0.022 0.000 2.539 5 S HA 0.182 4.648 4.470 -0.005 0.000 0.176 5 S C -2.397 172.243 174.600 0.067 0.000 0.829 5 S CA -0.628 57.593 58.200 0.035 0.000 0.990 5 S CB 0.800 64.011 63.200 0.018 0.000 1.717 5 S HN 0.634 nan 8.310 nan 0.000 0.519 6 P HA 0.678 nan 4.420 nan 0.000 0.306 6 P C -0.700 176.646 177.300 0.078 0.000 1.309 6 P CA -0.673 62.498 63.100 0.119 0.000 0.759 6 P CB 0.637 32.464 31.700 0.213 0.000 1.314 7 S N 1.053 116.773 115.700 0.033 0.000 2.478 7 S HA 0.281 4.747 4.470 -0.005 0.000 0.312 7 S C -1.848 172.716 174.600 -0.060 0.000 1.094 7 S CA -0.862 57.330 58.200 -0.012 0.000 1.081 7 S CB 1.429 64.606 63.200 -0.038 0.000 1.007 7 S HN 0.384 nan 8.310 nan 0.000 0.475 8 P HA -0.171 nan 4.420 nan 0.000 0.221 8 P C 1.003 178.092 177.300 -0.352 0.000 1.141 8 P CA 1.165 64.206 63.100 -0.099 0.000 0.794 8 P CB -0.081 31.675 31.700 0.093 0.000 0.764 9 S N -1.775 113.665 115.700 -0.433 0.000 2.501 9 S HA -0.004 4.463 4.470 -0.005 0.000 0.220 9 S C 1.742 176.239 174.600 -0.171 0.000 0.997 9 S CA 1.071 59.037 58.200 -0.391 0.000 0.919 9 S CB -1.055 61.939 63.200 -0.343 0.000 0.778 9 S HN 0.346 nan 8.310 nan 0.000 0.523 10 T N -1.578 112.892 114.554 -0.141 0.000 3.026 10 T HA 0.275 4.622 4.350 -0.005 0.000 0.245 10 T C 0.569 175.184 174.700 -0.141 0.000 1.004 10 T CA -0.231 61.806 62.100 -0.105 0.000 1.069 10 T CB -0.139 68.681 68.868 -0.079 0.000 1.005 10 T HN 0.300 nan 8.240 nan 0.000 0.472 11 Q N 2.561 122.257 119.800 -0.174 0.000 2.932 11 Q HA 0.307 4.643 4.340 -0.005 0.000 0.248 11 Q C -2.836 172.970 176.000 -0.324 0.000 0.982 11 Q CA -1.800 53.796 55.803 -0.345 0.000 0.730 11 Q CB 2.185 30.740 28.738 -0.305 0.000 1.249 11 Q HN 0.344 nan 8.270 nan 0.000 0.476 12 P HA 0.022 nan 4.420 nan 0.000 0.232 12 P C -0.165 177.003 177.300 -0.219 0.000 1.814 12 P CA -0.233 62.775 63.100 -0.153 0.000 1.085 12 P CB -0.211 31.390 31.700 -0.165 0.000 1.901 13 W N 1.488 122.728 121.300 -0.101 0.000 2.358 13 W HA -0.111 4.546 4.660 -0.006 0.000 0.303 13 W C 2.204 178.634 176.519 -0.148 0.000 1.208 13 W CA 0.813 58.077 57.345 -0.136 0.000 1.274 13 W CB -0.443 28.965 29.460 -0.087 0.000 1.138 13 W HN 0.282 nan 8.180 nan 0.000 0.515 14 E N -0.935 119.354 120.200 0.149 0.000 2.031 14 E HA -0.290 4.057 4.350 -0.005 0.000 0.193 14 E C 2.002 178.585 176.600 -0.029 0.000 0.994 14 E CA 1.515 57.951 56.400 0.060 0.000 0.800 14 E CB -0.736 29.006 29.700 0.072 0.000 0.752 14 E HN 0.468 nan 8.360 nan 0.000 0.447 15 H N 0.847 119.815 119.070 -0.170 0.000 2.290 15 H HA -0.129 4.424 4.556 -0.006 0.000 0.298 15 H C 2.161 177.292 175.328 -0.329 0.000 1.087 15 H CA 1.777 57.643 56.048 -0.303 0.000 1.291 15 H CB 0.036 29.412 29.762 -0.644 0.000 1.369 15 H HN -0.017 nan 8.280 nan 0.000 0.492 16 V N 1.578 121.126 119.914 -0.611 0.000 2.332 16 V HA -0.282 3.834 4.120 -0.005 0.000 0.248 16 V C 2.088 177.925 176.094 -0.428 0.000 1.055 16 V CA 2.206 64.041 62.300 -0.775 0.000 1.038 16 V CB -0.697 30.603 31.823 -0.871 0.000 0.651 16 V HN 0.519 nan 8.190 nan 0.000 0.450 17 N N 0.131 118.709 118.700 -0.203 0.000 2.166 17 N HA -0.131 4.605 4.740 -0.005 0.000 0.186 17 N C 1.931 177.369 175.510 -0.119 0.000 1.019 17 N CA 1.158 54.149 53.050 -0.099 0.000 0.856 17 N CB -0.306 38.168 38.487 -0.021 0.000 0.993 17 N HN 0.496 nan 8.380 nan 0.000 0.426 18 A N 1.250 123.982 122.820 -0.148 0.000 1.902 18 A HA -0.114 4.202 4.320 -0.005 0.000 0.217 18 A C 2.105 179.613 177.584 -0.126 0.000 1.181 18 A CA 1.046 53.018 52.037 -0.108 0.000 0.623 18 A CB -0.652 18.299 19.000 -0.083 0.000 0.818 18 A HN 0.203 nan 8.150 nan 0.000 0.443 19 I N -0.818 119.614 120.570 -0.230 0.000 2.286 19 I HA -0.296 3.871 4.170 -0.005 0.000 0.248 19 I C 2.772 178.830 176.117 -0.097 0.000 1.115 19 I CA 1.856 63.054 61.300 -0.171 0.000 1.392 19 I CB -0.308 37.553 38.000 -0.231 0.000 1.065 19 I HN 0.472 nan 8.210 nan 0.000 0.418 20 Q N 1.132 120.866 119.800 -0.110 0.000 2.079 20 Q HA -0.266 4.071 4.340 -0.005 0.000 0.200 20 Q C 2.036 178.014 176.000 -0.036 0.000 0.974 20 Q CA 1.752 57.522 55.803 -0.056 0.000 0.840 20 Q CB -0.038 28.667 28.738 -0.055 0.000 0.898 20 Q HN 0.282 nan 8.270 nan 0.000 0.430 21 E N -0.281 119.895 120.200 -0.041 0.000 2.106 21 E HA -0.061 4.286 4.350 -0.005 0.000 0.192 21 E C 1.657 178.249 176.600 -0.014 0.000 0.984 21 E CA 1.284 57.670 56.400 -0.022 0.000 0.806 21 E CB -0.454 29.234 29.700 -0.020 0.000 0.750 21 E HN 0.443 nan 8.360 nan 0.000 0.458 22 A N 0.970 123.778 122.820 -0.019 0.000 1.877 22 A HA -0.170 4.147 4.320 -0.005 0.000 0.216 22 A C 2.229 179.805 177.584 -0.013 0.000 1.186 22 A CA 1.538 53.569 52.037 -0.010 0.000 0.620 22 A CB -0.434 18.560 19.000 -0.011 0.000 0.822 22 A HN 0.129 nan 8.150 nan 0.000 0.443 23 R N -0.899 119.591 120.500 -0.017 0.000 2.081 23 R HA -0.119 4.217 4.340 -0.005 0.000 0.235 23 R C 2.492 178.788 176.300 -0.007 0.000 1.131 23 R CA 1.507 57.599 56.100 -0.014 0.000 0.960 23 R CB -0.418 29.876 30.300 -0.009 0.000 0.856 23 R HN 0.620 nan 8.270 nan 0.000 0.436 24 R N 0.933 121.430 120.500 -0.004 0.000 2.070 24 R HA -0.067 4.270 4.340 -0.005 0.000 0.233 24 R C 2.394 178.697 176.300 0.005 0.000 1.137 24 R CA 1.180 57.280 56.100 0.001 0.000 0.945 24 R CB -0.253 30.047 30.300 -0.000 0.000 0.845 24 R HN 0.150 nan 8.270 nan 0.000 0.430 25 L N 0.682 121.909 121.223 0.007 0.000 2.083 25 L HA -0.176 4.161 4.340 -0.005 0.000 0.209 25 L C 2.390 179.271 176.870 0.019 0.000 1.083 25 L CA 0.609 55.458 54.840 0.016 0.000 0.752 25 L CB -0.358 41.713 42.059 0.020 0.000 0.899 25 L HN 0.285 nan 8.230 nan 0.000 0.433 26 L N -0.302 120.926 121.223 0.009 0.000 2.465 26 L HA -0.079 4.258 4.340 -0.005 0.000 0.224 26 L C 1.917 178.789 176.870 0.003 0.000 1.145 26 L CA 1.404 56.246 54.840 0.004 0.000 0.834 26 L CB -0.620 41.426 42.059 -0.021 0.000 0.944 26 L HN 0.225 nan 8.230 nan 0.000 0.451 27 N N -1.194 117.509 118.700 0.005 0.000 2.409 27 N HA 0.069 4.806 4.740 -0.005 0.000 0.174 27 N C 1.644 177.162 175.510 0.014 0.000 1.037 27 N CA 0.682 53.736 53.050 0.007 0.000 0.898 27 N CB 0.233 38.722 38.487 0.004 0.000 1.010 27 N HN 0.379 nan 8.380 nan 0.000 0.445 28 L N 0.337 121.571 121.223 0.018 0.000 2.240 28 L HA 0.076 4.413 4.340 -0.005 0.000 0.211 28 L C 1.095 177.984 176.870 0.031 0.000 1.106 28 L CA 0.007 54.860 54.840 0.022 0.000 0.793 28 L CB -0.389 41.682 42.059 0.021 0.000 0.927 28 L HN -0.054 nan 8.230 nan 0.000 0.446 29 S N 1.462 117.185 115.700 0.038 0.000 2.953 29 S HA -0.086 4.381 4.470 -0.005 0.000 0.348 29 S C 0.264 174.902 174.600 0.063 0.000 1.215 29 S CA 0.089 58.324 58.200 0.058 0.000 1.019 29 S CB -0.066 63.171 63.200 0.062 0.000 0.726 29 S HN 0.495 nan 8.310 nan 0.000 0.503 30 R N 3.363 123.908 120.500 0.075 0.000 2.512 30 R HA 0.563 4.900 4.340 -0.005 0.000 0.291 30 R C -1.633 174.720 176.300 0.088 0.000 1.097 30 R CA -0.861 55.283 56.100 0.073 0.000 0.940 30 R CB 1.225 31.555 30.300 0.049 0.000 1.198 30 R HN 0.426 nan 8.270 nan 0.000 0.429 31 D N 1.897 122.366 120.400 0.115 0.000 2.497 31 D HA 0.310 4.947 4.640 -0.005 0.000 0.243 31 D C -0.039 176.301 176.300 0.067 0.000 1.039 31 D CA -0.518 53.546 54.000 0.106 0.000 1.052 31 D CB 2.413 43.335 40.800 0.204 0.000 1.344 31 D HN 0.668 nan 8.370 nan 0.000 0.553 32 T N -2.638 111.931 114.554 0.026 0.000 2.824 32 T HA 0.438 4.784 4.350 -0.005 0.000 0.277 32 T C 1.288 175.996 174.700 0.014 0.000 0.975 32 T CA -0.398 61.708 62.100 0.010 0.000 0.966 32 T CB 1.158 70.017 68.868 -0.015 0.000 1.054 32 T HN 0.349 nan 8.240 nan 0.000 0.533 33 A N 0.557 123.382 122.820 0.009 0.000 1.902 33 A HA 0.172 4.489 4.320 -0.005 0.000 0.217 33 A C 2.620 180.200 177.584 -0.006 0.000 1.181 33 A CA 1.931 53.976 52.037 0.012 0.000 0.623 33 A CB -1.643 17.361 19.000 0.008 0.000 0.818 33 A HN 1.199 nan 8.150 nan 0.000 0.443 34 A N 0.032 122.835 122.820 -0.028 0.000 1.842 34 A HA -0.223 4.094 4.320 -0.005 0.000 0.217 34 A C 1.910 179.431 177.584 -0.104 0.000 1.206 34 A CA 1.832 53.835 52.037 -0.057 0.000 0.630 34 A CB -0.720 18.243 19.000 -0.062 0.000 0.839 34 A HN 0.488 nan 8.150 nan 0.000 0.447 35 E N -0.520 119.587 120.200 -0.156 0.000 2.114 35 E HA -0.235 4.112 4.350 -0.005 0.000 0.199 35 E C 2.094 178.497 176.600 -0.327 0.000 1.008 35 E CA 1.581 57.770 56.400 -0.353 0.000 0.810 35 E CB -0.537 28.936 29.700 -0.378 0.000 0.739 35 E HN 0.577 nan 8.360 nan 0.000 0.456 36 M N 0.249 119.838 119.600 -0.018 0.000 2.159 36 M HA -0.110 4.367 4.480 -0.005 0.000 0.263 36 M C 1.701 178.070 176.300 0.115 0.000 1.063 36 M CA 1.001 56.411 55.300 0.185 0.000 1.110 36 M CB -1.430 31.268 32.600 0.163 0.000 1.374 36 M HN 0.082 nan 8.290 nan 0.000 0.411 37 N N 0.204 118.921 118.700 0.028 0.000 2.585 37 N HA -0.082 4.655 4.740 -0.005 0.000 0.188 37 N C 0.041 175.555 175.510 0.007 0.000 1.102 37 N CA 0.167 53.228 53.050 0.018 0.000 0.920 37 N CB 0.237 38.721 38.487 -0.005 0.000 0.963 37 N HN 0.463 nan 8.380 nan 0.000 0.447 38 E N 0.110 120.298 120.200 -0.021 0.000 2.374 38 E HA 0.085 4.431 4.350 -0.005 0.000 0.260 38 E C -0.141 176.483 176.600 0.040 0.000 1.101 38 E CA 0.016 56.395 56.400 -0.036 0.000 0.907 38 E CB 0.981 30.588 29.700 -0.154 0.000 1.014 38 E HN 0.149 nan 8.360 nan 0.000 0.427 39 T N -1.629 112.936 114.554 0.019 0.000 2.855 39 T HA 0.608 4.954 4.350 -0.005 0.000 0.281 39 T C -0.253 174.463 174.700 0.026 0.000 1.007 39 T CA -0.940 61.185 62.100 0.042 0.000 1.009 39 T CB 1.145 70.030 68.868 0.029 0.000 0.983 39 T HN 0.266 nan 8.240 nan 0.000 0.455 40 V N -0.574 119.371 119.914 0.052 0.000 3.007 40 V HA 0.688 4.805 4.120 -0.005 0.000 0.311 40 V C -0.533 175.609 176.094 0.081 0.000 1.120 40 V CA -1.230 61.089 62.300 0.032 0.000 0.980 40 V CB 1.787 33.578 31.823 -0.054 0.000 1.033 40 V HN 1.097 nan 8.190 nan 0.000 0.429 41 E N 1.608 121.846 120.200 0.063 0.000 2.227 41 E HA 0.666 5.012 4.350 -0.005 0.000 0.282 41 E C -0.806 175.833 176.600 0.064 0.000 1.015 41 E CA -0.583 55.847 56.400 0.050 0.000 0.823 41 E CB 1.823 31.534 29.700 0.018 0.000 1.081 41 E HN 0.994 nan 8.360 nan 0.000 0.396 42 V N 1.672 121.603 119.914 0.028 0.000 3.078 42 V HA 0.468 4.585 4.120 -0.005 0.000 0.311 42 V C -0.064 175.971 176.094 -0.098 0.000 1.138 42 V CA -1.233 61.035 62.300 -0.054 0.000 1.007 42 V CB 1.463 33.281 31.823 -0.007 0.000 1.045 42 V HN 0.572 nan 8.190 nan 0.000 0.432 43 I N 3.179 123.636 120.570 -0.188 0.000 2.710 43 I HA 0.056 4.223 4.170 -0.005 0.000 0.286 43 I C 1.934 178.004 176.117 -0.078 0.000 1.181 43 I CA 1.127 62.349 61.300 -0.131 0.000 1.430 43 I CB 1.480 39.380 38.000 -0.167 0.000 1.367 43 I HN 1.128 nan 8.210 nan 0.000 0.577 44 S N 5.451 121.125 115.700 -0.044 0.000 2.368 44 S HA -0.040 4.427 4.470 -0.005 0.000 0.224 44 S C 0.749 175.342 174.600 -0.011 0.000 1.029 44 S CA 0.318 58.505 58.200 -0.021 0.000 0.988 44 S CB -0.029 63.162 63.200 -0.015 0.000 0.838 44 S HN 0.631 nan 8.310 nan 0.000 0.462 45 E N 1.111 121.304 120.200 -0.013 0.000 2.342 45 E HA 0.360 4.707 4.350 -0.005 0.000 0.257 45 E C 0.072 176.686 176.600 0.024 0.000 1.150 45 E CA -0.311 56.088 56.400 -0.001 0.000 0.926 45 E CB 0.273 29.965 29.700 -0.013 0.000 1.074 45 E HN 0.285 nan 8.360 nan 0.000 0.449 46 M N 0.819 120.440 119.600 0.035 0.000 2.288 46 M HA 0.238 4.715 4.480 -0.005 0.000 0.334 46 M C 0.014 176.385 176.300 0.120 0.000 1.150 46 M CA -0.797 54.555 55.300 0.086 0.000 1.118 46 M CB 0.005 32.645 32.600 0.067 0.000 1.501 46 M HN 0.388 nan 8.290 nan 0.000 0.462 47 F N 2.350 122.334 119.950 0.057 0.000 2.467 47 F HA 0.238 4.758 4.527 -0.011 0.000 0.362 47 F C -0.102 175.698 175.800 -0.001 0.000 1.090 47 F CA -0.180 57.846 58.000 0.043 0.000 1.202 47 F CB 0.298 39.397 39.000 0.166 0.000 1.113 47 F HN 0.514 nan 8.300 nan 0.000 0.541 48 D N 5.837 125.854 120.400 -0.639 0.000 2.620 48 D HA 0.193 4.830 4.640 -0.005 0.000 0.252 48 D C 0.357 176.194 176.300 -0.770 0.000 1.207 48 D CA -0.436 53.277 54.000 -0.479 0.000 0.884 48 D CB 1.062 41.699 40.800 -0.272 0.000 1.262 48 D HN 0.628 nan 8.370 nan 0.000 0.552 49 L N 2.446 123.344 121.223 -0.543 0.000 2.362 49 L HA -0.082 4.255 4.340 -0.005 0.000 0.219 49 L C 2.015 178.746 176.870 -0.232 0.000 1.134 49 L CA 0.635 55.243 54.840 -0.387 0.000 0.807 49 L CB -0.026 42.015 42.059 -0.030 0.000 0.927 49 L HN 0.586 nan 8.230 nan 0.000 0.447 50 Q N 0.360 120.037 119.800 -0.204 0.000 2.119 50 Q HA -0.103 4.234 4.340 -0.005 0.000 0.201 50 Q C 0.613 176.517 176.000 -0.160 0.000 0.972 50 Q CA 1.239 56.966 55.803 -0.127 0.000 0.847 50 Q CB 0.339 29.015 28.738 -0.103 0.000 0.903 50 Q HN 0.445 nan 8.270 nan 0.000 0.433 51 E N 0.706 120.753 120.200 -0.256 0.000 2.761 51 E HA 0.236 4.583 4.350 -0.005 0.000 0.266 51 E C -2.593 173.756 176.600 -0.419 0.000 1.097 51 E CA -1.763 54.481 56.400 -0.260 0.000 0.773 51 E CB 1.576 31.171 29.700 -0.175 0.000 1.453 51 E HN 0.009 nan 8.360 nan 0.000 0.388 52 P HA 0.153 nan 4.420 nan 0.000 0.287 52 P C -0.807 176.262 177.300 -0.385 0.000 1.294 52 P CA -0.117 62.545 63.100 -0.730 0.000 0.776 52 P CB 1.318 32.365 31.700 -1.089 0.000 0.889 53 T N -1.211 113.222 114.554 -0.201 0.000 2.903 53 T HA 0.316 4.663 4.350 -0.005 0.000 0.299 53 T C -0.022 174.676 174.700 -0.004 0.000 1.093 53 T CA -0.546 61.497 62.100 -0.094 0.000 1.002 53 T CB 0.446 69.262 68.868 -0.087 0.000 1.127 53 T HN 0.465 nan 8.240 nan 0.000 0.488 54 c N 1.108 119.696 118.600 -0.019 0.000 4.356 54 c HA -0.118 4.448 4.570 -0.005 0.000 0.296 54 c C 1.785 175.869 174.090 -0.010 0.000 1.424 54 c CA 0.343 56.662 56.329 -0.016 0.000 2.000 54 c CB -3.387 39.106 42.510 -0.029 0.000 1.262 54 c HN 1.001 nan 8.230 nan 0.000 0.789 55 L N 1.250 122.476 121.223 0.005 0.000 1.970 55 L HA -0.167 4.170 4.340 -0.005 0.000 0.212 55 L C 2.502 179.372 176.870 0.001 0.000 1.071 55 L CA 2.345 57.174 54.840 -0.019 0.000 0.751 55 L CB -0.450 41.559 42.059 -0.083 0.000 0.889 55 L HN 0.466 nan 8.230 nan 0.000 0.432 56 Q N -0.830 118.989 119.800 0.031 0.000 2.084 56 Q HA -0.160 4.176 4.340 -0.005 0.000 0.202 56 Q C 2.161 178.163 176.000 0.004 0.000 0.978 56 Q CA 2.197 58.031 55.803 0.051 0.000 0.844 56 Q CB -0.853 27.920 28.738 0.058 0.000 0.898 56 Q HN 0.576 nan 8.270 nan 0.000 0.426 57 T N 0.937 115.476 114.554 -0.026 0.000 2.746 57 T HA -0.134 4.213 4.350 -0.005 0.000 0.267 57 T C 1.850 176.466 174.700 -0.139 0.000 1.039 57 T CA 1.304 63.368 62.100 -0.060 0.000 1.142 57 T CB -0.095 68.741 68.868 -0.054 0.000 0.866 57 T HN 0.273 nan 8.240 nan 0.000 0.444 58 R N 0.508 120.893 120.500 -0.191 0.000 2.075 58 R HA 0.044 4.381 4.340 -0.005 0.000 0.232 58 R C 2.318 178.300 176.300 -0.530 0.000 1.126 58 R CA 1.004 56.843 56.100 -0.436 0.000 0.963 58 R CB -0.365 29.678 30.300 -0.428 0.000 0.858 58 R HN 0.356 nan 8.270 nan 0.000 0.435 59 L N 0.395 121.513 121.223 -0.174 0.000 2.093 59 L HA -0.149 4.188 4.340 -0.005 0.000 0.208 59 L C 2.434 179.339 176.870 0.059 0.000 1.085 59 L CA 1.312 56.185 54.840 0.055 0.000 0.755 59 L CB -0.352 41.813 42.059 0.177 0.000 0.904 59 L HN 0.250 nan 8.230 nan 0.000 0.435 60 E N 0.730 120.928 120.200 -0.004 0.000 2.023 60 E HA -0.223 4.124 4.350 -0.005 0.000 0.196 60 E C 2.198 178.808 176.600 0.016 0.000 1.003 60 E CA 1.475 57.885 56.400 0.016 0.000 0.809 60 E CB -0.233 29.462 29.700 -0.009 0.000 0.755 60 E HN 0.341 nan 8.360 nan 0.000 0.449 61 L N -0.319 120.864 121.223 -0.066 0.000 2.131 61 L HA -0.191 4.146 4.340 -0.005 0.000 0.210 61 L C 2.293 179.232 176.870 0.114 0.000 1.092 61 L CA 0.941 55.758 54.840 -0.038 0.000 0.759 61 L CB -0.536 41.439 42.059 -0.140 0.000 0.903 61 L HN 0.262 nan 8.230 nan 0.000 0.435 62 Y N 0.712 121.060 120.300 0.080 0.000 2.145 62 Y HA -0.215 4.338 4.550 0.007 0.000 0.286 62 Y C 2.646 178.708 175.900 0.270 0.000 1.145 62 Y CA 0.870 59.078 58.100 0.180 0.000 1.148 62 Y CB -0.504 37.907 38.460 -0.081 0.000 0.981 62 Y HN 0.071 nan 8.280 nan 0.000 0.507 63 K N -0.006 120.579 120.400 0.308 0.000 2.009 63 K HA -0.241 4.076 4.320 -0.005 0.000 0.210 63 K C 2.057 178.757 176.600 0.166 0.000 1.049 63 K CA 1.758 58.170 56.287 0.209 0.000 0.929 63 K CB -0.423 32.162 32.500 0.141 0.000 0.714 63 K HN 0.443 nan 8.250 nan 0.000 0.440 64 Q N -0.384 119.491 119.800 0.126 0.000 2.152 64 Q HA -0.142 4.195 4.340 -0.005 0.000 0.206 64 Q C 1.954 177.977 176.000 0.037 0.000 0.985 64 Q CA 1.496 57.341 55.803 0.069 0.000 0.863 64 Q CB -0.262 28.504 28.738 0.047 0.000 0.904 64 Q HN 0.436 nan 8.270 nan 0.000 0.422 65 G N 0.167 109.001 108.800 0.057 0.000 2.956 65 G HA2 0.092 4.049 3.960 -0.005 0.000 0.207 65 G HA3 0.092 4.049 3.960 -0.005 0.000 0.207 65 G C 0.247 174.945 174.900 -0.338 0.000 1.162 65 G CA -0.199 44.770 45.100 -0.218 0.000 0.796 65 G HN 0.086 nan 8.290 nan 0.000 0.527 66 L N 1.624 122.829 121.223 -0.030 0.000 2.361 66 L HA 0.413 4.749 4.340 -0.005 0.000 0.278 66 L C 0.243 177.143 176.870 0.050 0.000 1.113 66 L CA -0.367 54.514 54.840 0.070 0.000 0.849 66 L CB 0.602 42.751 42.059 0.149 0.000 1.155 66 L HN 0.044 nan 8.230 nan 0.000 0.452 67 R N 2.169 122.746 120.500 0.130 0.000 2.854 67 R HA 0.644 4.980 4.340 -0.005 0.000 0.271 67 R C 0.468 176.786 176.300 0.030 0.000 0.994 67 R CA -0.084 55.979 56.100 -0.062 0.000 0.945 67 R CB 1.418 31.415 30.300 -0.505 0.000 1.194 67 R HN 0.748 nan 8.270 nan 0.000 0.476 68 G N 0.915 109.686 108.800 -0.049 0.000 2.634 68 G HA2 -0.435 3.522 3.960 -0.005 0.000 0.309 68 G HA3 -0.435 3.522 3.960 -0.005 0.000 0.309 68 G C 0.964 175.899 174.900 0.058 0.000 1.265 68 G CA 1.162 46.263 45.100 0.002 0.000 0.998 68 G HN 0.689 nan 8.290 nan 0.000 0.551 69 S N 0.127 115.879 115.700 0.086 0.000 2.399 69 S HA 0.045 4.512 4.470 -0.005 0.000 0.231 69 S C 2.451 177.109 174.600 0.096 0.000 1.022 69 S CA 1.875 60.123 58.200 0.081 0.000 0.983 69 S CB -0.280 62.969 63.200 0.081 0.000 0.803 69 S HN 0.731 nan 8.310 nan 0.000 0.480 70 L N 1.559 122.870 121.223 0.148 0.000 2.549 70 L HA -0.024 4.312 4.340 -0.005 0.000 0.229 70 L C 2.320 179.268 176.870 0.129 0.000 1.158 70 L CA 0.976 55.907 54.840 0.152 0.000 0.842 70 L CB -1.291 40.903 42.059 0.225 0.000 0.952 70 L HN 0.379 nan 8.230 nan 0.000 0.452 71 T N -0.527 114.090 114.554 0.104 0.000 2.897 71 T HA -0.185 4.162 4.350 -0.005 0.000 0.271 71 T C 1.838 176.579 174.700 0.068 0.000 1.084 71 T CA 1.097 63.244 62.100 0.079 0.000 1.123 71 T CB -0.103 68.795 68.868 0.050 0.000 0.865 71 T HN 0.370 nan 8.240 nan 0.000 0.496 72 K N 0.579 121.016 120.400 0.063 0.000 2.209 72 K HA 0.034 4.351 4.320 -0.005 0.000 0.204 72 K C 1.559 178.191 176.600 0.052 0.000 1.048 72 K CA 0.728 57.045 56.287 0.049 0.000 0.940 72 K CB -0.245 32.280 32.500 0.041 0.000 0.729 72 K HN 0.230 nan 8.250 nan 0.000 0.451 73 L N 1.073 122.336 121.223 0.065 0.000 2.633 73 L HA -0.090 4.246 4.340 -0.005 0.000 0.235 73 L C 1.975 178.890 176.870 0.075 0.000 1.163 73 L CA 1.068 55.947 54.840 0.064 0.000 0.859 73 L CB -0.422 41.678 42.059 0.070 0.000 0.973 73 L HN 0.006 nan 8.230 nan 0.000 0.451 74 K N 0.180 120.625 120.400 0.076 0.000 2.009 74 K HA -0.128 4.188 4.320 -0.005 0.000 0.210 74 K C 2.140 178.783 176.600 0.071 0.000 1.049 74 K CA 1.585 57.920 56.287 0.079 0.000 0.929 74 K CB -0.744 31.797 32.500 0.068 0.000 0.714 74 K HN 0.270 nan 8.250 nan 0.000 0.440 75 G N 0.734 109.567 108.800 0.055 0.000 2.480 75 G HA2 -0.201 3.755 3.960 -0.005 0.000 0.216 75 G HA3 -0.201 3.755 3.960 -0.005 0.000 0.216 75 G C -0.967 173.964 174.900 0.052 0.000 1.200 75 G CA 0.945 46.074 45.100 0.048 0.000 0.782 75 G HN 0.322 nan 8.290 nan 0.000 0.554 76 P HA -0.101 nan 4.420 nan 0.000 0.216 76 P C 2.118 179.463 177.300 0.075 0.000 1.157 76 P CA 0.898 64.023 63.100 0.042 0.000 0.880 76 P CB -0.184 31.533 31.700 0.027 0.000 0.791 77 L N -1.536 119.744 121.223 0.096 0.000 2.079 77 L HA -0.175 4.161 4.340 -0.005 0.000 0.210 77 L C 2.207 179.165 176.870 0.148 0.000 1.081 77 L CA 1.808 56.734 54.840 0.144 0.000 0.752 77 L CB -1.455 40.693 42.059 0.149 0.000 0.896 77 L HN 0.082 nan 8.230 nan 0.000 0.433 78 T N -0.796 113.824 114.554 0.110 0.000 2.821 78 T HA -0.148 4.199 4.350 -0.005 0.000 0.267 78 T C 1.919 176.676 174.700 0.095 0.000 1.046 78 T CA 1.192 63.351 62.100 0.098 0.000 1.139 78 T CB -0.127 68.784 68.868 0.073 0.000 0.871 78 T HN 0.226 nan 8.240 nan 0.000 0.454 79 M N 0.322 119.974 119.600 0.086 0.000 2.175 79 M HA 0.017 4.494 4.480 -0.005 0.000 0.264 79 M C 2.415 178.789 176.300 0.122 0.000 1.063 79 M CA 1.537 56.885 55.300 0.081 0.000 1.119 79 M CB -0.469 32.166 32.600 0.058 0.000 1.377 79 M HN 0.230 nan 8.290 nan 0.000 0.415 80 M N -0.352 119.353 119.600 0.175 0.000 2.117 80 M HA -0.182 4.294 4.480 -0.005 0.000 0.262 80 M C 2.452 178.889 176.300 0.229 0.000 1.065 80 M CA 1.815 57.281 55.300 0.277 0.000 1.114 80 M CB -0.577 32.224 32.600 0.335 0.000 1.361 80 M HN 0.372 nan 8.290 nan 0.000 0.408 81 A N -0.172 122.789 122.820 0.236 0.000 1.908 81 A HA -0.160 4.157 4.320 -0.005 0.000 0.218 81 A C 2.266 179.929 177.584 0.130 0.000 1.181 81 A CA 2.257 54.432 52.037 0.230 0.000 0.627 81 A CB -0.821 18.281 19.000 0.171 0.000 0.818 81 A HN 0.480 nan 8.150 nan 0.000 0.445 82 S N -1.039 114.696 115.700 0.059 0.000 2.356 82 S HA -0.181 4.285 4.470 -0.005 0.000 0.223 82 S C 1.877 176.382 174.600 -0.158 0.000 1.032 82 S CA 1.515 59.699 58.200 -0.026 0.000 1.005 82 S CB -0.656 62.532 63.200 -0.021 0.000 0.867 82 S HN 0.889 nan 8.310 nan 0.000 0.449 83 H N 0.828 119.726 119.070 -0.287 0.000 2.265 83 H HA -0.203 4.350 4.556 -0.005 0.000 0.293 83 H C 1.812 176.847 175.328 -0.488 0.000 1.089 83 H CA 2.212 57.946 56.048 -0.524 0.000 1.244 83 H CB -0.668 28.715 29.762 -0.631 0.000 1.355 83 H HN 0.402 nan 8.280 nan 0.000 0.485 84 Y N 0.663 120.749 120.300 -0.357 0.000 2.224 84 Y HA -0.134 4.413 4.550 -0.005 0.000 0.289 84 Y C 2.852 178.653 175.900 -0.165 0.000 1.146 84 Y CA 1.596 59.536 58.100 -0.266 0.000 1.182 84 Y CB -0.556 37.970 38.460 0.109 0.000 0.983 84 Y HN 0.266 nan 8.280 nan 0.000 0.524 85 K N 0.170 120.592 120.400 0.036 0.000 2.026 85 K HA -0.222 4.095 4.320 -0.005 0.000 0.208 85 K C 1.918 178.479 176.600 -0.064 0.000 1.048 85 K CA 1.874 58.174 56.287 0.021 0.000 0.929 85 K CB -0.050 32.462 32.500 0.020 0.000 0.713 85 K HN 0.409 nan 8.250 nan 0.000 0.439 86 Q N -1.278 118.395 119.800 -0.212 0.000 2.163 86 Q HA -0.080 4.257 4.340 -0.005 0.000 0.198 86 Q C 1.575 177.531 176.000 -0.074 0.000 0.954 86 Q CA 0.969 56.646 55.803 -0.210 0.000 0.851 86 Q CB 0.167 28.662 28.738 -0.406 0.000 0.928 86 Q HN 0.427 nan 8.270 nan 0.000 0.459 87 H N -1.639 117.296 119.070 -0.224 0.000 2.648 87 H HA 0.261 4.815 4.556 -0.003 0.000 0.265 87 H C 0.278 175.432 175.328 -0.291 0.000 0.961 87 H CA -0.524 55.363 56.048 -0.267 0.000 1.185 87 H CB 0.298 29.840 29.762 -0.366 0.000 1.449 87 H HN 0.145 nan 8.280 nan 0.000 0.523 88 c N 2.792 121.279 118.600 -0.188 0.000 2.595 88 c HA 0.438 5.005 4.570 -0.005 0.000 0.338 88 c C -1.999 172.044 174.090 -0.078 0.000 1.219 88 c CA -1.524 54.636 56.329 -0.281 0.000 1.811 88 c CB 2.546 44.678 42.510 -0.631 0.000 2.313 88 c HN 0.193 nan 8.230 nan 0.000 0.499 89 P HA 0.236 nan 4.420 nan 0.000 0.271 89 P C -2.686 174.802 177.300 0.313 0.000 1.216 89 P CA -0.696 62.482 63.100 0.131 0.000 0.771 89 P CB -0.372 31.412 31.700 0.140 0.000 0.864 90 P HA 0.015 nan 4.420 nan 0.000 0.265 90 P C -0.030 177.382 177.300 0.187 0.000 1.187 90 P CA 0.644 63.855 63.100 0.185 0.000 0.766 90 P CB 0.026 31.790 31.700 0.108 0.000 0.820 91 T N 0.953 115.584 114.554 0.129 0.000 2.895 91 T HA 0.506 4.853 4.350 -0.005 0.000 0.283 91 T C -2.483 172.224 174.700 0.011 0.000 1.014 91 T CA -2.472 59.639 62.100 0.019 0.000 1.037 91 T CB 0.918 69.742 68.868 -0.073 0.000 1.006 91 T HN 0.223 nan 8.240 nan 0.000 0.468 92 P HA 0.206 nan 4.420 nan 0.000 0.269 92 P C -0.424 176.868 177.300 -0.013 0.000 1.252 92 P CA -0.190 62.904 63.100 -0.009 0.000 0.780 92 P CB 0.524 32.212 31.700 -0.021 0.000 0.829 93 E N 2.974 123.172 120.200 -0.003 0.000 2.464 93 E HA 0.106 4.453 4.350 -0.005 0.000 0.260 93 E C 0.874 177.469 176.600 -0.008 0.000 1.318 93 E CA 0.014 56.410 56.400 -0.006 0.000 1.571 93 E CB 0.205 29.906 29.700 0.003 0.000 1.525 93 E HN 0.542 nan 8.360 nan 0.000 0.449 94 T N -3.786 110.761 114.554 -0.012 0.000 3.115 94 T HA 0.046 4.392 4.350 -0.005 0.000 0.256 94 T C 1.196 175.887 174.700 -0.014 0.000 0.970 94 T CA -0.195 61.898 62.100 -0.011 0.000 1.010 94 T CB 0.270 69.133 68.868 -0.007 0.000 1.151 94 T HN 0.057 nan 8.240 nan 0.000 0.479 95 S N 1.073 116.762 115.700 -0.018 0.000 2.891 95 S HA 0.436 4.903 4.470 -0.005 0.000 0.186 95 S C -0.493 174.092 174.600 -0.024 0.000 1.401 95 S CA -0.827 57.361 58.200 -0.019 0.000 1.035 95 S CB -1.200 61.988 63.200 -0.020 0.000 1.293 95 S HN 0.543 nan 8.310 nan 0.000 0.493 96 c N 4.260 122.845 118.600 -0.025 0.000 2.288 96 c HA 0.712 5.279 4.570 -0.005 0.000 0.328 96 c C 1.172 175.243 174.090 -0.032 0.000 1.071 96 c CA -1.192 55.118 56.329 -0.031 0.000 1.594 96 c CB -1.525 40.963 42.510 -0.036 0.000 1.700 96 c HN 0.911 nan 8.230 nan 0.000 0.436 97 A N 2.743 125.547 122.820 -0.028 0.000 2.425 97 A HA 0.614 4.931 4.320 -0.005 0.000 0.242 97 A C 0.717 178.284 177.584 -0.029 0.000 1.077 97 A CA 0.328 52.351 52.037 -0.024 0.000 0.781 97 A CB 0.273 19.262 19.000 -0.019 0.000 1.020 97 A HN 0.812 nan 8.150 nan 0.000 0.494 98 T N -0.770 113.770 114.554 -0.024 0.000 2.858 98 T HA 0.734 5.081 4.350 -0.005 0.000 0.285 98 T C -0.561 174.132 174.700 -0.012 0.000 1.052 98 T CA -0.688 61.396 62.100 -0.026 0.000 1.009 98 T CB 1.622 70.474 68.868 -0.027 0.000 1.241 98 T HN 0.859 nan 8.240 nan 0.000 0.542 99 Q N -0.253 119.544 119.800 -0.005 0.000 2.462 99 Q HA 0.542 4.879 4.340 -0.005 0.000 0.285 99 Q C -1.949 174.065 176.000 0.023 0.000 1.035 99 Q CA -1.018 54.790 55.803 0.009 0.000 0.799 99 Q CB 2.150 30.894 28.738 0.010 0.000 1.452 99 Q HN 0.667 nan 8.270 nan 0.000 0.404 100 I N 4.789 125.376 120.570 0.028 0.000 2.362 100 I HA 0.433 4.600 4.170 -0.005 0.000 0.289 100 I C 0.060 176.208 176.117 0.052 0.000 0.994 100 I CA -0.430 60.893 61.300 0.039 0.000 1.158 100 I CB 0.790 38.806 38.000 0.027 0.000 1.315 100 I HN 0.612 nan 8.210 nan 0.000 0.451 101 I N 1.765 122.382 120.570 0.078 0.000 3.145 101 I HA 0.573 4.739 4.170 -0.005 0.000 0.313 101 I C 0.228 176.412 176.117 0.112 0.000 1.122 101 I CA -0.830 60.524 61.300 0.090 0.000 0.987 101 I CB 2.103 40.165 38.000 0.103 0.000 1.236 101 I HN 0.391 nan 8.210 nan 0.000 0.453 102 T N 0.483 115.103 114.554 0.111 0.000 2.898 102 T HA 0.150 4.497 4.350 -0.005 0.000 0.301 102 T C 0.570 175.392 174.700 0.204 0.000 1.049 102 T CA 0.111 62.292 62.100 0.135 0.000 1.095 102 T CB 0.321 69.253 68.868 0.107 0.000 0.976 102 T HN 0.535 nan 8.240 nan 0.000 0.539 103 F N 2.392 122.366 119.950 0.040 0.000 2.126 103 F HA -0.032 4.490 4.527 -0.008 0.000 0.299 103 F C 2.381 178.256 175.800 0.125 0.000 1.096 103 F CA 2.360 60.387 58.000 0.045 0.000 1.255 103 F CB -0.337 38.653 39.000 -0.017 0.000 0.997 103 F HN 0.893 nan 8.300 nan 0.000 0.479 104 E N -0.635 119.669 120.200 0.173 0.000 2.130 104 E HA -0.215 4.132 4.350 -0.005 0.000 0.196 104 E C 2.173 178.781 176.600 0.014 0.000 0.998 104 E CA 1.542 57.977 56.400 0.059 0.000 0.806 104 E CB -0.193 29.564 29.700 0.094 0.000 0.738 104 E HN 0.396 nan 8.360 nan 0.000 0.459 105 S N -0.396 115.341 115.700 0.061 0.000 2.414 105 S HA -0.053 4.413 4.470 -0.005 0.000 0.227 105 S C 1.332 175.969 174.600 0.062 0.000 1.022 105 S CA 0.444 58.676 58.200 0.054 0.000 0.958 105 S CB -0.272 62.971 63.200 0.072 0.000 0.797 105 S HN 0.392 nan 8.310 nan 0.000 0.493 106 F N 2.862 122.755 119.950 -0.095 0.000 2.095 106 F HA -0.168 4.353 4.527 -0.011 0.000 0.298 106 F C 2.024 177.719 175.800 -0.174 0.000 1.104 106 F CA 1.583 59.522 58.000 -0.101 0.000 1.232 106 F CB -0.257 38.667 39.000 -0.127 0.000 0.987 106 F HN 0.010 nan 8.300 nan 0.000 0.475 107 K N -0.108 120.246 120.400 -0.077 0.000 2.034 107 K HA -0.264 4.053 4.320 -0.005 0.000 0.214 107 K C 1.964 178.461 176.600 -0.173 0.000 1.051 107 K CA 2.134 58.315 56.287 -0.178 0.000 0.931 107 K CB -0.362 32.030 32.500 -0.180 0.000 0.715 107 K HN 0.201 nan 8.250 nan 0.000 0.446 108 E N 0.500 120.637 120.200 -0.105 0.000 2.150 108 E HA -0.126 4.221 4.350 -0.005 0.000 0.193 108 E C 1.576 178.128 176.600 -0.079 0.000 0.985 108 E CA 0.704 57.061 56.400 -0.071 0.000 0.814 108 E CB -0.185 29.497 29.700 -0.030 0.000 0.752 108 E HN 0.253 nan 8.360 nan 0.000 0.466 109 N N 0.005 118.640 118.700 -0.108 0.000 2.188 109 N HA -0.143 4.594 4.740 -0.005 0.000 0.184 109 N C 1.685 177.109 175.510 -0.144 0.000 1.018 109 N CA 0.651 53.654 53.050 -0.078 0.000 0.858 109 N CB 0.013 38.465 38.487 -0.059 0.000 0.989 109 N HN 0.137 nan 8.380 nan 0.000 0.426 110 L N 2.364 123.356 121.223 -0.384 0.000 2.027 110 L HA -0.071 4.266 4.340 -0.005 0.000 0.206 110 L C 2.419 179.169 176.870 -0.200 0.000 1.074 110 L CA 1.701 56.212 54.840 -0.549 0.000 0.745 110 L CB -1.086 40.526 42.059 -0.744 0.000 0.898 110 L HN 0.069 nan 8.230 nan 0.000 0.433 111 K N -0.816 119.495 120.400 -0.149 0.000 2.103 111 K HA -0.216 4.101 4.320 -0.005 0.000 0.207 111 K C 1.623 178.213 176.600 -0.017 0.000 1.048 111 K CA 1.866 58.112 56.287 -0.069 0.000 0.930 111 K CB -0.051 32.413 32.500 -0.059 0.000 0.716 111 K HN 0.350 nan 8.250 nan 0.000 0.444 112 D N -0.219 120.185 120.400 0.007 0.000 2.149 112 D HA -0.122 4.514 4.640 -0.005 0.000 0.201 112 D C 1.532 177.896 176.300 0.106 0.000 0.972 112 D CA 0.656 54.685 54.000 0.049 0.000 0.835 112 D CB -0.228 40.608 40.800 0.059 0.000 0.966 112 D HN 0.205 nan 8.370 nan 0.000 0.476 113 F N 1.366 121.287 119.950 -0.048 0.000 2.134 113 F HA -0.110 4.417 4.527 -0.001 0.000 0.299 113 F C 1.909 177.691 175.800 -0.030 0.000 1.097 113 F CA 1.161 59.147 58.000 -0.023 0.000 1.264 113 F CB -0.273 38.694 39.000 -0.055 0.000 1.001 113 F HN -0.115 nan 8.300 nan 0.000 0.479 114 L N -0.002 121.199 121.223 -0.038 0.000 2.275 114 L HA -0.176 4.161 4.340 -0.005 0.000 0.215 114 L C 2.102 178.920 176.870 -0.087 0.000 1.119 114 L CA 0.683 55.448 54.840 -0.126 0.000 0.790 114 L CB -0.587 41.448 42.059 -0.039 0.000 0.919 114 L HN 0.255 nan 8.230 nan 0.000 0.443 115 L N -0.792 120.403 121.223 -0.047 0.000 2.492 115 L HA -0.042 4.295 4.340 -0.005 0.000 0.223 115 L C 2.076 178.931 176.870 -0.025 0.000 1.132 115 L CA 0.316 55.142 54.840 -0.023 0.000 0.850 115 L CB -0.129 41.926 42.059 -0.006 0.000 0.966 115 L HN 0.246 nan 8.230 nan 0.000 0.454 116 V N -2.659 117.234 119.914 -0.036 0.000 3.570 116 V HA 0.209 4.326 4.120 -0.005 0.000 0.257 116 V C 1.211 177.330 176.094 0.041 0.000 1.272 116 V CA -0.391 61.918 62.300 0.016 0.000 1.079 116 V CB -0.083 31.795 31.823 0.092 0.000 0.829 116 V HN 0.192 nan 8.190 nan 0.000 0.454 117 I N 1.423 121.934 120.570 -0.099 0.000 2.752 117 I HA 0.359 4.526 4.170 -0.005 0.000 0.287 117 I C -1.832 174.423 176.117 0.229 0.000 1.188 117 I CA -1.450 59.842 61.300 -0.014 0.000 1.427 117 I CB -0.065 37.780 38.000 -0.259 0.000 1.365 117 I HN 0.112 nan 8.210 nan 0.000 0.585 118 P HA 0.138 nan 4.420 nan 0.000 0.277 118 P C 0.038 177.710 177.300 0.620 0.000 1.240 118 P CA -0.237 63.102 63.100 0.398 0.000 0.798 118 P CB 0.946 32.898 31.700 0.420 0.000 0.979 119 F N 0.445 120.523 119.950 0.213 0.000 2.206 119 F HA -0.066 4.456 4.527 -0.007 0.000 0.298 119 F C 1.788 177.651 175.800 0.105 0.000 1.090 119 F CA 1.133 59.222 58.000 0.149 0.000 1.323 119 F CB -0.615 38.383 39.000 -0.005 0.000 1.028 119 F HN 0.273 nan 8.300 nan 0.000 0.492 120 D N -1.781 118.825 120.400 0.343 0.000 2.818 120 D HA 0.185 4.821 4.640 -0.005 0.000 0.250 120 D C 0.672 177.107 176.300 0.225 0.000 1.496 120 D CA 0.639 54.790 54.000 0.252 0.000 1.192 120 D CB 0.445 41.310 40.800 0.108 0.000 0.963 120 D HN 0.083 nan 8.370 nan 0.000 0.259 121 c N -1.479 117.138 118.600 0.027 0.000 3.642 121 c HA 0.605 5.172 4.570 -0.005 0.000 0.339 121 c C -1.222 172.801 174.090 -0.111 0.000 4.441 121 c CA -0.805 55.340 56.329 -0.306 0.000 1.486 121 c CB -0.030 42.083 42.510 -0.661 0.000 5.028 121 c HN 0.718 nan 8.230 nan 0.000 0.513 122 W N -0.698 120.660 121.300 0.097 0.000 3.179 122 W HA 0.764 5.422 4.660 -0.003 0.000 0.372 122 W C -1.139 175.396 176.519 0.027 0.000 1.137 122 W CA -0.876 56.501 57.345 0.053 0.000 1.100 122 W CB -0.513 28.970 29.460 0.038 0.000 1.503 122 W HN 0.761 nan 8.180 nan 0.000 0.601 123 E N 0.944 121.340 120.200 0.327 0.000 3.375 123 E HA -0.151 4.196 4.350 -0.005 0.000 0.160 123 E C -2.171 174.480 176.600 0.085 0.000 1.617 123 E CA -0.103 56.413 56.400 0.193 0.000 0.787 123 E CB -1.458 28.382 29.700 0.233 0.000 1.087 123 E HN 0.393 nan 8.360 nan 0.000 0.375 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 63.142 63.100 0.070 0.000 0.800 124 P CB 0.000 31.721 31.700 0.036 0.000 0.726