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 1ijx_1_B DATA FIRST_RESID 1 DATA SEQUENCE AAcEPVRIPL cKSLPWEMTK MPNHLHHSTQ ANAILAMEQF EGLLGTHcSP DATA SEQUENCE DLLFFLcAMY APIcTIDFQH EPIKPcKSVc ERARQGcEPI LIKYRHSWPE DATA SEQUENCE SLAcDELPVY DRGVcISPEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 1 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 2 A N 0.020 122.828 122.820 -0.020 0.000 2.306 2 A HA 0.584 4.904 4.320 0.000 0.000 0.314 2 A C 0.527 178.106 177.584 -0.008 0.000 1.164 2 A CA -0.076 51.953 52.037 -0.014 0.000 0.822 2 A CB 0.004 18.999 19.000 -0.008 0.000 1.130 2 A HN 0.796 nan 8.150 nan 0.000 0.496 3 c N 1.145 119.742 118.600 -0.005 0.000 2.705 3 c HA 0.525 5.095 4.570 0.000 0.000 0.382 3 c C 0.645 174.742 174.090 0.012 0.000 1.322 3 c CA -0.146 56.187 56.329 0.006 0.000 2.290 3 c CB -0.476 42.041 42.510 0.013 0.000 2.650 3 c HN 0.926 nan 8.230 nan 0.000 0.695 4 E N 1.094 121.307 120.200 0.022 0.000 2.390 4 E HA 0.500 4.850 4.350 0.000 0.000 0.277 4 E C -3.115 173.504 176.600 0.031 0.000 0.939 4 E CA -1.619 54.793 56.400 0.021 0.000 0.769 4 E CB 1.671 31.381 29.700 0.016 0.000 1.251 4 E HN 0.358 nan 8.360 nan 0.000 0.450 5 P HA -0.002 nan 4.420 nan 0.000 0.272 5 P C 0.073 177.385 177.300 0.021 0.000 1.223 5 P CA -0.400 62.715 63.100 0.024 0.000 0.784 5 P CB 0.755 32.460 31.700 0.010 0.000 0.923 6 V N 4.269 124.192 119.914 0.016 0.000 2.572 6 V HA 0.063 4.183 4.120 0.000 0.000 0.291 6 V C 1.833 177.914 176.094 -0.022 0.000 1.039 6 V CA 0.506 62.805 62.300 -0.002 0.000 1.055 6 V CB -0.079 31.710 31.823 -0.056 0.000 0.969 6 V HN 0.558 nan 8.190 nan 0.000 0.482 7 R N 3.327 123.817 120.500 -0.017 0.000 2.476 7 R HA 0.370 4.710 4.340 0.000 0.000 0.276 7 R C -0.058 176.222 176.300 -0.033 0.000 0.941 7 R CA -0.175 55.911 56.100 -0.024 0.000 1.088 7 R CB 0.523 30.814 30.300 -0.015 0.000 1.216 7 R HN 0.568 nan 8.270 nan 0.000 0.533 8 I N 3.164 123.711 120.570 -0.039 0.000 2.421 8 I HA 0.073 4.243 4.170 0.000 0.000 0.291 8 I C -1.517 174.561 176.117 -0.064 0.000 1.089 8 I CA -1.826 59.445 61.300 -0.048 0.000 1.354 8 I CB 1.055 39.027 38.000 -0.046 0.000 1.413 8 I HN -0.248 nan 8.210 nan 0.000 0.513 9 P HA -0.229 nan 4.420 nan 0.000 0.217 9 P C 1.697 178.959 177.300 -0.063 0.000 1.162 9 P CA 1.544 64.611 63.100 -0.055 0.000 0.901 9 P CB 0.165 31.839 31.700 -0.044 0.000 0.793 10 L N -1.832 119.354 121.223 -0.061 0.000 2.265 10 L HA -0.170 4.170 4.340 0.000 0.000 0.215 10 L C 1.744 178.560 176.870 -0.091 0.000 1.117 10 L CA 1.094 55.898 54.840 -0.061 0.000 0.782 10 L CB -0.682 41.348 42.059 -0.049 0.000 0.914 10 L HN 0.091 nan 8.230 nan 0.000 0.441 11 c N -1.523 117.003 118.600 -0.123 0.000 2.791 11 c HA 0.045 4.615 4.570 0.000 0.000 0.270 11 c C 2.386 176.324 174.090 -0.253 0.000 1.257 11 c CA -0.529 55.677 56.329 -0.205 0.000 1.699 11 c CB -0.679 41.697 42.510 -0.223 0.000 1.904 11 c HN 0.375 nan 8.230 nan 0.000 0.603 12 K N 2.183 122.480 120.400 -0.170 0.000 2.365 12 K HA -0.097 4.223 4.320 0.000 0.000 0.199 12 K C 2.086 178.592 176.600 -0.155 0.000 1.045 12 K CA 1.427 57.619 56.287 -0.159 0.000 0.962 12 K CB 0.042 32.483 32.500 -0.099 0.000 0.759 12 K HN 0.585 nan 8.250 nan 0.000 0.469 13 S N -0.206 115.410 115.700 -0.141 0.000 2.527 13 S HA 0.066 4.536 4.470 0.000 0.000 0.222 13 S C 0.714 175.235 174.600 -0.131 0.000 0.985 13 S CA -0.244 57.893 58.200 -0.105 0.000 0.921 13 S CB -0.218 62.944 63.200 -0.063 0.000 0.772 13 S HN 0.105 nan 8.310 nan 0.000 0.529 14 L N 1.322 122.394 121.223 -0.253 0.000 2.466 14 L HA 0.288 4.628 4.340 0.000 0.000 0.257 14 L C -1.184 175.524 176.870 -0.270 0.000 1.189 14 L CA -1.974 52.670 54.840 -0.326 0.000 0.813 14 L CB 0.133 41.745 42.059 -0.746 0.000 1.118 14 L HN -0.004 nan 8.230 nan 0.000 0.471 15 P HA -0.157 nan 4.420 nan 0.000 0.216 15 P C -0.710 176.689 177.300 0.165 0.000 1.150 15 P CA 1.133 64.302 63.100 0.115 0.000 0.843 15 P CB 0.028 31.909 31.700 0.301 0.000 0.787 16 W N -0.815 120.496 121.300 0.019 0.000 2.509 16 W HA 0.512 5.172 4.660 0.000 0.000 0.351 16 W C 0.506 177.022 176.519 -0.006 0.000 1.107 16 W CA -0.707 56.642 57.345 0.006 0.000 1.264 16 W CB 0.898 30.358 29.460 0.000 0.000 1.312 16 W HN -0.217 nan 8.180 nan 0.000 0.608 17 E N 1.426 121.714 120.200 0.147 0.000 2.541 17 E HA 0.107 4.457 4.350 0.000 0.000 0.219 17 E C -0.008 176.656 176.600 0.107 0.000 0.922 17 E CA -0.123 56.299 56.400 0.037 0.000 1.095 17 E CB 0.470 30.184 29.700 0.024 0.000 1.112 17 E HN 0.264 nan 8.360 nan 0.000 0.516 18 M N 0.946 120.672 119.600 0.210 0.000 2.294 18 M HA 0.394 4.874 4.480 0.000 0.000 0.335 18 M C -0.020 176.402 176.300 0.204 0.000 1.079 18 M CA -0.168 55.226 55.300 0.157 0.000 0.982 18 M CB 1.426 34.086 32.600 0.100 0.000 1.651 18 M HN -0.157 nan 8.290 nan 0.000 0.437 19 T N 1.818 116.452 114.554 0.134 0.000 2.693 19 T HA 0.759 5.109 4.350 0.000 0.000 0.278 19 T C -1.555 173.170 174.700 0.042 0.000 0.994 19 T CA -0.597 61.568 62.100 0.107 0.000 1.033 19 T CB 2.313 71.263 68.868 0.138 0.000 1.342 19 T HN 0.724 nan 8.240 nan 0.000 0.538 20 K N 1.495 121.903 120.400 0.013 0.000 2.583 20 K HA 0.364 4.684 4.320 0.000 0.000 0.260 20 K C -1.136 175.448 176.600 -0.027 0.000 0.931 20 K CA -0.759 55.524 56.287 -0.006 0.000 0.849 20 K CB 1.361 33.850 32.500 -0.018 0.000 1.347 20 K HN 0.472 nan 8.250 nan 0.000 0.425 21 M N 3.356 122.947 119.600 -0.014 0.000 2.227 21 M HA 0.354 4.834 4.480 0.000 0.000 0.316 21 M C -2.057 174.230 176.300 -0.021 0.000 1.144 21 M CA -2.294 52.995 55.300 -0.020 0.000 1.121 21 M CB -0.094 32.517 32.600 0.018 0.000 1.440 21 M HN 0.497 nan 8.290 nan 0.000 0.473 22 P HA 0.170 nan 4.420 nan 0.000 0.278 22 P C -1.016 176.165 177.300 -0.199 0.000 1.238 22 P CA -0.398 62.673 63.100 -0.048 0.000 0.794 22 P CB 0.384 32.091 31.700 0.012 0.000 0.955 23 N N 1.252 119.807 118.700 -0.242 0.000 2.431 23 N HA 0.032 4.772 4.740 0.000 0.000 0.289 23 N C 0.836 175.940 175.510 -0.678 0.000 1.277 23 N CA -0.218 52.548 53.050 -0.473 0.000 0.972 23 N CB -0.598 37.716 38.487 -0.289 0.000 1.143 23 N HN 0.349 nan 8.380 nan 0.000 0.578 24 H N -0.837 117.979 119.070 -0.425 0.000 2.547 24 H HA 0.214 4.770 4.556 0.000 0.000 0.274 24 H C 0.237 175.171 175.328 -0.657 0.000 1.024 24 H CA 0.077 55.810 56.048 -0.525 0.000 1.155 24 H CB 0.137 29.659 29.762 -0.399 0.000 1.344 24 H HN 0.247 nan 8.280 nan 0.000 0.598 25 L N -0.113 120.715 121.223 -0.659 0.000 2.808 25 L HA 0.086 4.426 4.340 0.000 0.000 0.246 25 L C 0.341 176.946 176.870 -0.441 0.000 1.153 25 L CA 0.351 54.823 54.840 -0.613 0.000 0.956 25 L CB -0.341 41.193 42.059 -0.876 0.000 1.270 25 L HN 0.383 nan 8.230 nan 0.000 0.528 26 H N -1.149 117.763 119.070 -0.264 0.000 2.936 26 H HA -0.177 4.380 4.556 0.000 0.000 0.276 26 H C 0.494 175.818 175.328 -0.006 0.000 1.216 26 H CA 0.499 56.482 56.048 -0.109 0.000 1.132 26 H CB -1.932 27.799 29.762 -0.052 0.000 1.303 26 H HN 0.498 nan 8.280 nan 0.000 0.370 27 H N -0.349 118.738 119.070 0.029 0.000 2.732 27 H HA 0.139 4.695 4.556 0.000 0.000 0.351 27 H C 1.094 176.440 175.328 0.030 0.000 1.090 27 H CA 0.273 56.346 56.048 0.042 0.000 1.431 27 H CB 1.020 30.808 29.762 0.043 0.000 1.447 27 H HN 0.096 nan 8.280 nan 0.000 0.582 28 S N 1.193 116.990 115.700 0.160 0.000 2.478 28 S HA -0.033 4.437 4.470 0.000 0.000 0.222 28 S C 0.807 175.446 174.600 0.064 0.000 1.008 28 S CA 0.810 59.064 58.200 0.091 0.000 0.928 28 S CB 0.262 63.502 63.200 0.067 0.000 0.781 28 S HN 0.825 nan 8.310 nan 0.000 0.518 29 T N -1.664 112.923 114.554 0.055 0.000 2.907 29 T HA 0.425 4.775 4.350 0.000 0.000 0.292 29 T C 0.257 174.973 174.700 0.027 0.000 1.043 29 T CA -0.759 61.356 62.100 0.026 0.000 1.003 29 T CB 1.928 70.796 68.868 0.000 0.000 1.084 29 T HN -0.039 nan 8.240 nan 0.000 0.483 30 Q N 0.564 120.379 119.800 0.024 0.000 2.291 30 Q HA 0.007 4.347 4.340 0.000 0.000 0.205 30 Q C 2.240 178.240 176.000 -0.001 0.000 0.970 30 Q CA 1.252 57.074 55.803 0.031 0.000 0.876 30 Q CB -0.498 28.256 28.738 0.027 0.000 0.935 30 Q HN 0.909 nan 8.270 nan 0.000 0.455 31 A N 1.196 124.001 122.820 -0.024 0.000 1.908 31 A HA -0.232 4.088 4.320 0.000 0.000 0.218 31 A C 1.725 179.254 177.584 -0.091 0.000 1.181 31 A CA 1.654 53.664 52.037 -0.046 0.000 0.627 31 A CB -0.569 18.407 19.000 -0.041 0.000 0.818 31 A HN 0.430 nan 8.150 nan 0.000 0.445 32 N N 0.498 119.108 118.700 -0.149 0.000 2.166 32 N HA -0.108 4.632 4.740 0.000 0.000 0.186 32 N C 1.858 177.139 175.510 -0.383 0.000 1.019 32 N CA 1.536 54.380 53.050 -0.343 0.000 0.856 32 N CB -0.580 37.572 38.487 -0.560 0.000 0.993 32 N HN 0.492 nan 8.380 nan 0.000 0.426 33 A N 1.221 123.972 122.820 -0.115 0.000 1.898 33 A HA -0.031 4.289 4.320 0.000 0.000 0.216 33 A C 2.348 179.944 177.584 0.021 0.000 1.181 33 A CA 0.772 52.925 52.037 0.193 0.000 0.620 33 A CB -0.608 18.569 19.000 0.294 0.000 0.819 33 A HN 0.181 nan 8.150 nan 0.000 0.442 34 I N -0.785 119.769 120.570 -0.026 0.000 2.163 34 I HA -0.254 3.917 4.170 0.000 0.000 0.243 34 I C 2.456 178.524 176.117 -0.081 0.000 1.085 34 I CA 1.398 62.666 61.300 -0.054 0.000 1.347 34 I CB -0.297 37.676 38.000 -0.044 0.000 1.044 34 I HN 0.424 nan 8.210 nan 0.000 0.408 35 L N 1.172 122.341 121.223 -0.089 0.000 2.012 35 L HA -0.197 4.143 4.340 0.000 0.000 0.210 35 L C 2.570 179.377 176.870 -0.105 0.000 1.073 35 L CA 2.260 57.044 54.840 -0.093 0.000 0.748 35 L CB -0.789 41.213 42.059 -0.095 0.000 0.891 35 L HN 0.202 nan 8.230 nan 0.000 0.431 36 A N -0.863 121.900 122.820 -0.096 0.000 1.908 36 A HA -0.228 4.092 4.320 0.000 0.000 0.218 36 A C 2.238 179.693 177.584 -0.216 0.000 1.181 36 A CA 2.144 54.123 52.037 -0.096 0.000 0.627 36 A CB -0.611 18.466 19.000 0.128 0.000 0.818 36 A HN 0.510 nan 8.150 nan 0.000 0.445 37 M N -0.172 119.263 119.600 -0.275 0.000 2.358 37 M HA -0.113 4.367 4.480 0.000 0.000 0.264 37 M C 1.717 177.993 176.300 -0.041 0.000 1.064 37 M CA 1.170 56.374 55.300 -0.160 0.000 1.093 37 M CB -1.267 31.206 32.600 -0.212 0.000 1.401 37 M HN 0.554 nan 8.290 nan 0.000 0.440 38 E N -0.273 119.870 120.200 -0.095 0.000 2.204 38 E HA -0.194 4.156 4.350 0.000 0.000 0.195 38 E C 1.852 178.376 176.600 -0.126 0.000 0.990 38 E CA 0.670 57.017 56.400 -0.088 0.000 0.821 38 E CB -0.038 29.609 29.700 -0.088 0.000 0.750 38 E HN 0.521 nan 8.360 nan 0.000 0.477 39 Q N -0.436 119.233 119.800 -0.218 0.000 2.364 39 Q HA -0.086 4.254 4.340 0.000 0.000 0.207 39 Q C 1.260 176.974 176.000 -0.477 0.000 0.970 39 Q CA 0.953 56.530 55.803 -0.377 0.000 0.888 39 Q CB -0.037 28.383 28.738 -0.529 0.000 0.951 39 Q HN 0.398 nan 8.270 nan 0.000 0.469 40 F N 0.830 120.691 119.950 -0.149 0.000 2.693 40 F HA 0.102 4.629 4.527 0.000 0.000 0.303 40 F C 1.857 177.585 175.800 -0.119 0.000 1.097 40 F CA -0.100 57.821 58.000 -0.132 0.000 1.330 40 F CB 0.329 39.253 39.000 -0.127 0.000 1.067 40 F HN -0.031 nan 8.300 nan 0.000 0.565 41 E N 0.614 120.813 120.200 -0.000 0.000 2.070 41 E HA -0.204 4.146 4.350 0.000 0.000 0.197 41 E C 2.533 179.092 176.600 -0.067 0.000 1.004 41 E CA 1.462 57.843 56.400 -0.032 0.000 0.805 41 E CB -0.770 28.896 29.700 -0.057 0.000 0.744 41 E HN 0.489 nan 8.360 nan 0.000 0.451 42 G N 1.439 110.174 108.800 -0.109 0.000 2.421 42 G HA2 -0.235 3.725 3.960 0.000 0.000 0.216 42 G HA3 -0.235 3.725 3.960 0.000 0.000 0.216 42 G C 1.633 176.429 174.900 -0.173 0.000 1.171 42 G CA 0.731 45.734 45.100 -0.162 0.000 0.775 42 G HN 0.181 nan 8.290 nan 0.000 0.543 43 L N 0.481 121.638 121.223 -0.110 0.000 2.027 43 L HA 0.139 4.479 4.340 0.000 0.000 0.206 43 L C 2.720 179.568 176.870 -0.036 0.000 1.074 43 L CA 1.286 56.091 54.840 -0.058 0.000 0.745 43 L CB -0.483 41.622 42.059 0.076 0.000 0.898 43 L HN 0.198 nan 8.230 nan 0.000 0.433 44 L N -0.835 120.385 121.223 -0.006 0.000 2.191 44 L HA -0.125 4.215 4.340 0.000 0.000 0.212 44 L C 2.336 179.114 176.870 -0.153 0.000 1.103 44 L CA 1.045 55.875 54.840 -0.017 0.000 0.769 44 L CB -1.120 40.949 42.059 0.016 0.000 0.908 44 L HN 0.467 nan 8.230 nan 0.000 0.438 45 G N -0.886 107.787 108.800 -0.211 0.000 2.534 45 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 45 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 45 G C 1.611 176.158 174.900 -0.588 0.000 1.128 45 G CA 1.008 45.885 45.100 -0.372 0.000 0.784 45 G HN 0.452 nan 8.290 nan 0.000 0.542 46 T N -2.668 111.672 114.554 -0.357 0.000 3.100 46 T HA 0.020 4.370 4.350 0.000 0.000 0.253 46 T C 1.137 175.767 174.700 -0.115 0.000 1.118 46 T CA 0.559 62.528 62.100 -0.217 0.000 1.058 46 T CB -0.380 68.439 68.868 -0.081 0.000 0.953 46 T HN 0.499 nan 8.240 nan 0.000 0.515 47 H N -0.357 118.736 119.070 0.039 0.000 2.741 47 H HA -0.163 4.393 4.556 0.000 0.000 0.305 47 H C 1.739 177.099 175.328 0.054 0.000 1.169 47 H CA 0.710 56.785 56.048 0.045 0.000 1.144 47 H CB -2.608 27.175 29.762 0.035 0.000 1.397 47 H HN 0.794 nan 8.280 nan 0.000 0.409 48 c N -1.984 116.695 118.600 0.131 0.000 2.456 48 c HA 0.354 4.924 4.570 0.000 0.000 0.279 48 c C 1.434 175.587 174.090 0.105 0.000 1.427 48 c CA 0.365 56.764 56.329 0.116 0.000 1.778 48 c CB -0.048 42.530 42.510 0.114 0.000 1.842 48 c HN 0.677 nan 8.230 nan 0.000 0.531 49 S N 0.523 116.295 115.700 0.119 0.000 2.584 49 S HA 0.454 4.924 4.470 0.000 0.000 0.280 49 S C -2.221 172.444 174.600 0.108 0.000 1.162 49 S CA -0.494 57.763 58.200 0.096 0.000 0.951 49 S CB 1.546 64.797 63.200 0.085 0.000 1.108 49 S HN 0.108 nan 8.310 nan 0.000 0.464 50 P HA 0.047 nan 4.420 nan 0.000 0.225 50 P C 0.204 177.566 177.300 0.104 0.000 1.148 50 P CA 0.847 63.996 63.100 0.082 0.000 0.779 50 P CB 0.108 31.836 31.700 0.047 0.000 0.780 51 D N -0.906 119.558 120.400 0.107 0.000 2.349 51 D HA 0.023 4.663 4.640 0.000 0.000 0.214 51 D C 1.787 178.249 176.300 0.271 0.000 1.063 51 D CA -0.066 54.027 54.000 0.155 0.000 0.847 51 D CB -0.005 40.840 40.800 0.075 0.000 0.933 51 D HN 0.089 nan 8.370 nan 0.000 0.513 52 L N 0.866 122.234 121.223 0.241 0.000 2.017 52 L HA -0.120 4.220 4.340 0.000 0.000 0.208 52 L C 2.055 179.082 176.870 0.261 0.000 1.073 52 L CA 1.279 56.300 54.840 0.301 0.000 0.745 52 L CB -0.541 41.663 42.059 0.242 0.000 0.894 52 L HN -0.019 nan 8.230 nan 0.000 0.432 53 L N -1.175 120.163 121.223 0.191 0.000 1.989 53 L HA -0.230 4.110 4.340 0.000 0.000 0.211 53 L C 2.354 179.313 176.870 0.149 0.000 1.071 53 L CA 2.017 56.927 54.840 0.117 0.000 0.749 53 L CB -0.963 41.149 42.059 0.088 0.000 0.890 53 L HN 0.366 nan 8.230 nan 0.000 0.431 54 F N -0.718 119.308 119.950 0.126 0.000 2.065 54 F HA -0.346 4.180 4.527 -0.000 0.000 0.298 54 F C 2.291 178.241 175.800 0.251 0.000 1.112 54 F CA 2.176 60.291 58.000 0.192 0.000 1.212 54 F CB -0.588 38.536 39.000 0.207 0.000 0.975 54 F HN 0.254 nan 8.300 nan 0.000 0.476 55 F N 0.951 121.136 119.950 0.392 0.000 2.069 55 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 55 F C 1.947 177.806 175.800 0.098 0.000 1.113 55 F CA 1.949 60.113 58.000 0.272 0.000 1.214 55 F CB -0.949 38.210 39.000 0.265 0.000 0.978 55 F HN -0.009 nan 8.300 nan 0.000 0.474 56 L N -0.632 120.445 121.223 -0.242 0.000 2.012 56 L HA -0.309 4.031 4.340 0.000 0.000 0.210 56 L C 2.669 179.451 176.870 -0.146 0.000 1.073 56 L CA 1.584 56.196 54.840 -0.380 0.000 0.748 56 L CB -1.157 40.677 42.059 -0.376 0.000 0.891 56 L HN 0.285 nan 8.230 nan 0.000 0.431 57 c N -0.305 118.240 118.600 -0.092 0.000 2.440 57 c HA -0.082 4.488 4.570 0.000 0.000 0.278 57 c C 3.093 177.236 174.090 0.087 0.000 1.295 57 c CA 0.544 56.864 56.329 -0.015 0.000 1.738 57 c CB -1.096 41.339 42.510 -0.124 0.000 1.987 57 c HN 0.605 nan 8.230 nan 0.000 0.492 58 A N -0.151 122.658 122.820 -0.019 0.000 2.067 58 A HA -0.102 4.219 4.320 0.000 0.000 0.219 58 A C 2.161 179.718 177.584 -0.044 0.000 1.158 58 A CA 1.457 53.463 52.037 -0.052 0.000 0.661 58 A CB -0.327 18.550 19.000 -0.205 0.000 0.801 58 A HN 0.497 nan 8.150 nan 0.000 0.452 59 M N -2.213 117.280 119.600 -0.178 0.000 2.248 59 M HA 0.058 4.538 4.480 0.000 0.000 0.265 59 M C 1.765 177.849 176.300 -0.360 0.000 1.079 59 M CA 1.313 56.448 55.300 -0.275 0.000 1.150 59 M CB -1.168 31.056 32.600 -0.628 0.000 1.366 59 M HN 0.554 nan 8.290 nan 0.000 0.433 60 Y N -0.106 120.110 120.300 -0.141 0.000 2.448 60 Y HA 0.271 4.821 4.550 0.000 0.000 0.289 60 Y C 1.190 177.070 175.900 -0.033 0.000 1.114 60 Y CA 0.522 58.574 58.100 -0.080 0.000 1.235 60 Y CB 0.205 38.640 38.460 -0.041 0.000 1.045 60 Y HN 0.203 nan 8.280 nan 0.000 0.554 61 A N 0.845 123.744 122.820 0.132 0.000 3.370 61 A HA 0.341 4.662 4.320 0.000 0.000 0.295 61 A C -2.813 174.907 177.584 0.226 0.000 1.030 61 A CA -1.274 50.850 52.037 0.145 0.000 0.883 61 A CB -0.322 18.769 19.000 0.152 0.000 1.191 61 A HN -0.127 nan 8.150 nan 0.000 0.507 62 P HA 0.057 nan 4.420 nan 0.000 0.266 62 P C 0.426 177.628 177.300 -0.163 0.000 1.195 62 P CA 0.282 63.334 63.100 -0.079 0.000 0.768 62 P CB 0.885 32.517 31.700 -0.113 0.000 0.838 63 I N 2.870 123.061 120.570 -0.632 0.000 2.880 63 I HA -0.107 4.063 4.170 0.000 0.000 0.296 63 I C 0.474 176.458 176.117 -0.221 0.000 1.220 63 I CA 0.052 60.953 61.300 -0.664 0.000 1.435 63 I CB 0.340 37.740 38.000 -1.000 0.000 1.339 63 I HN 0.400 nan 8.210 nan 0.000 0.583 64 c N 7.434 125.985 118.600 -0.082 0.000 2.585 64 c HA 0.547 5.117 4.570 0.000 0.000 0.406 64 c C 0.519 174.585 174.090 -0.041 0.000 1.312 64 c CA 0.221 56.528 56.329 -0.035 0.000 1.924 64 c CB -0.711 41.801 42.510 0.004 0.000 2.578 64 c HN 0.882 nan 8.230 nan 0.000 0.580 65 T N 3.374 117.906 114.554 -0.036 0.000 2.896 65 T HA 0.476 4.826 4.350 0.000 0.000 0.297 65 T C 0.777 175.425 174.700 -0.087 0.000 1.108 65 T CA -0.790 61.275 62.100 -0.058 0.000 1.004 65 T CB 1.032 69.868 68.868 -0.052 0.000 1.159 65 T HN 0.503 nan 8.240 nan 0.000 0.499 66 I N -0.021 120.476 120.570 -0.122 0.000 2.406 66 I HA 0.022 4.192 4.170 0.000 0.000 0.249 66 I C 0.886 176.886 176.117 -0.194 0.000 1.122 66 I CA 0.586 61.808 61.300 -0.129 0.000 1.431 66 I CB -0.086 37.846 38.000 -0.114 0.000 1.087 66 I HN 0.648 nan 8.210 nan 0.000 0.424 67 D N 1.089 121.287 120.400 -0.336 0.000 2.360 67 D HA 0.088 4.728 4.640 0.000 0.000 0.242 67 D C 0.265 176.272 176.300 -0.489 0.000 1.184 67 D CA 0.074 53.704 54.000 -0.617 0.000 0.930 67 D CB 0.611 40.687 40.800 -1.206 0.000 1.161 67 D HN 0.129 nan 8.370 nan 0.000 0.447 68 F N -0.595 119.340 119.950 -0.025 0.000 3.039 68 F HA -0.235 4.292 4.527 -0.000 0.000 0.287 68 F C 1.609 177.376 175.800 -0.055 0.000 0.956 68 F CA -0.302 57.688 58.000 -0.018 0.000 0.971 68 F CB -1.466 37.526 39.000 -0.013 0.000 0.943 68 F HN 0.320 nan 8.300 nan 0.000 0.766 69 Q N 0.323 120.122 119.800 -0.002 0.000 2.135 69 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 69 Q C 1.834 177.665 176.000 -0.282 0.000 0.981 69 Q CA 2.131 57.821 55.803 -0.189 0.000 0.856 69 Q CB -0.105 28.429 28.738 -0.340 0.000 0.902 69 Q HN 0.652 nan 8.270 nan 0.000 0.425 70 H N -1.516 117.601 119.070 0.078 0.000 2.648 70 H HA 0.294 4.850 4.556 0.000 0.000 0.265 70 H C -0.193 175.172 175.328 0.062 0.000 0.961 70 H CA 0.502 56.586 56.048 0.060 0.000 1.185 70 H CB 0.764 30.560 29.762 0.057 0.000 1.449 70 H HN 0.264 nan 8.280 nan 0.000 0.523 71 E N 1.341 121.638 120.200 0.162 0.000 2.649 71 E HA 0.245 4.595 4.350 0.000 0.000 0.310 71 E C -2.902 173.776 176.600 0.130 0.000 1.036 71 E CA -1.966 54.507 56.400 0.122 0.000 0.772 71 E CB 1.653 31.425 29.700 0.121 0.000 1.513 71 E HN -0.031 nan 8.360 nan 0.000 0.384 72 P HA -0.049 nan 4.420 nan 0.000 0.271 72 P C 0.081 177.460 177.300 0.131 0.000 1.228 72 P CA -0.046 63.126 63.100 0.119 0.000 0.797 72 P CB 0.558 32.233 31.700 -0.042 0.000 0.914 73 I N 0.349 120.958 120.570 0.066 0.000 2.754 73 I HA 0.014 4.184 4.170 0.000 0.000 0.285 73 I C 0.452 176.520 176.117 -0.081 0.000 1.166 73 I CA 0.241 61.466 61.300 -0.126 0.000 1.417 73 I CB 0.286 38.269 38.000 -0.029 0.000 1.382 73 I HN 0.191 nan 8.210 nan 0.000 0.588 74 K N 7.629 127.864 120.400 -0.276 0.000 2.185 74 K HA 0.526 4.846 4.320 0.000 0.000 0.240 74 K C -2.448 174.067 176.600 -0.141 0.000 0.983 74 K CA -1.663 54.401 56.287 -0.372 0.000 0.873 74 K CB 1.134 33.307 32.500 -0.545 0.000 1.118 74 K HN 0.414 nan 8.250 nan 0.000 0.441 75 P HA 0.100 nan 4.420 nan 0.000 0.274 75 P C -0.339 177.031 177.300 0.117 0.000 1.237 75 P CA -0.421 62.788 63.100 0.181 0.000 0.793 75 P CB 0.532 32.460 31.700 0.380 0.000 0.977 76 c N 2.392 121.063 118.600 0.119 0.000 2.657 76 c HA 0.105 4.675 4.570 0.000 0.000 0.404 76 c C 2.524 176.624 174.090 0.017 0.000 1.291 76 c CA -0.149 56.198 56.329 0.030 0.000 2.218 76 c CB -0.635 41.878 42.510 0.004 0.000 2.687 76 c HN 0.741 nan 8.230 nan 0.000 0.634 77 K N 1.558 121.942 120.400 -0.027 0.000 2.103 77 K HA -0.174 4.146 4.320 0.000 0.000 0.207 77 K C 2.096 178.647 176.600 -0.082 0.000 1.048 77 K CA 2.266 58.522 56.287 -0.051 0.000 0.930 77 K CB -0.185 32.285 32.500 -0.050 0.000 0.716 77 K HN 0.865 nan 8.250 nan 0.000 0.444 78 S N 0.207 115.867 115.700 -0.067 0.000 2.368 78 S HA -0.146 4.324 4.470 0.000 0.000 0.225 78 S C 2.054 176.591 174.600 -0.105 0.000 1.030 78 S CA 1.366 59.517 58.200 -0.083 0.000 0.999 78 S CB -0.706 62.455 63.200 -0.065 0.000 0.844 78 S HN 0.227 nan 8.310 nan 0.000 0.459 79 V N 1.040 120.906 119.914 -0.080 0.000 2.427 79 V HA -0.133 3.988 4.120 0.000 0.000 0.248 79 V C 2.660 178.651 176.094 -0.170 0.000 1.051 79 V CA 1.912 64.167 62.300 -0.075 0.000 1.048 79 V CB -0.663 31.166 31.823 0.011 0.000 0.666 79 V HN 0.855 nan 8.190 nan 0.000 0.456 80 c N 0.531 118.952 118.600 -0.298 0.000 2.429 80 c HA -0.111 4.459 4.570 0.000 0.000 0.277 80 c C 2.677 176.447 174.090 -0.534 0.000 1.262 80 c CA 1.490 57.373 56.329 -0.744 0.000 1.733 80 c CB -1.169 40.952 42.510 -0.647 0.000 2.010 80 c HN 0.683 nan 8.230 nan 0.000 0.483 81 E N 0.497 120.492 120.200 -0.342 0.000 2.077 81 E HA -0.157 4.193 4.350 0.000 0.000 0.193 81 E C 2.390 178.810 176.600 -0.300 0.000 0.989 81 E CA 1.097 57.307 56.400 -0.316 0.000 0.800 81 E CB -0.463 29.116 29.700 -0.202 0.000 0.746 81 E HN 0.698 nan 8.360 nan 0.000 0.452 82 R N 0.464 120.829 120.500 -0.223 0.000 2.075 82 R HA -0.029 4.311 4.340 0.000 0.000 0.232 82 R C 2.391 178.583 176.300 -0.181 0.000 1.126 82 R CA 1.097 57.097 56.100 -0.167 0.000 0.963 82 R CB -0.344 29.892 30.300 -0.108 0.000 0.858 82 R HN 0.093 nan 8.270 nan 0.000 0.435 83 A N 1.399 124.098 122.820 -0.203 0.000 1.908 83 A HA -0.214 4.106 4.320 0.000 0.000 0.218 83 A C 2.169 179.563 177.584 -0.317 0.000 1.181 83 A CA 1.520 53.483 52.037 -0.123 0.000 0.627 83 A CB -0.488 18.520 19.000 0.013 0.000 0.818 83 A HN 0.244 nan 8.150 nan 0.000 0.445 84 R N -0.612 119.424 120.500 -0.773 0.000 2.092 84 R HA -0.171 4.169 4.340 0.000 0.000 0.231 84 R C 2.402 178.396 176.300 -0.510 0.000 1.119 84 R CA 1.693 57.082 56.100 -1.186 0.000 0.970 84 R CB -0.321 29.012 30.300 -1.613 0.000 0.864 84 R HN 0.710 nan 8.270 nan 0.000 0.440 85 Q N -0.698 118.892 119.800 -0.351 0.000 2.096 85 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 85 Q C 1.748 177.681 176.000 -0.111 0.000 0.982 85 Q CA 1.945 57.632 55.803 -0.195 0.000 0.850 85 Q CB -0.204 28.442 28.738 -0.154 0.000 0.901 85 Q HN 0.518 nan 8.270 nan 0.000 0.422 86 G N -1.045 107.701 108.800 -0.090 0.000 2.453 86 G HA2 -0.149 3.811 3.960 0.000 0.000 0.215 86 G HA3 -0.149 3.811 3.960 0.000 0.000 0.215 86 G C 1.208 176.129 174.900 0.035 0.000 1.147 86 G CA 0.700 45.791 45.100 -0.014 0.000 0.802 86 G HN 0.450 nan 8.290 nan 0.000 0.535 87 c N -0.229 118.402 118.600 0.051 0.000 2.674 87 c HA 0.248 4.819 4.570 0.000 0.000 0.276 87 c C 2.423 176.633 174.090 0.200 0.000 1.300 87 c CA 0.190 56.618 56.329 0.165 0.000 1.732 87 c CB 0.187 42.884 42.510 0.312 0.000 2.076 87 c HN 0.673 nan 8.230 nan 0.000 0.548 88 E N 2.171 122.445 120.200 0.122 0.000 2.058 88 E HA -0.199 4.151 4.350 0.000 0.000 0.194 88 E C -0.843 175.843 176.600 0.143 0.000 0.997 88 E CA 1.839 58.336 56.400 0.162 0.000 0.801 88 E CB -0.626 29.096 29.700 0.036 0.000 0.746 88 E HN 0.381 nan 8.360 nan 0.000 0.450 89 P HA -0.184 nan 4.420 nan 0.000 0.216 89 P C 1.081 178.458 177.300 0.128 0.000 1.150 89 P CA 1.192 64.345 63.100 0.088 0.000 0.843 89 P CB 0.004 31.739 31.700 0.059 0.000 0.787 90 I N -1.537 119.129 120.570 0.160 0.000 2.252 90 I HA -0.148 4.022 4.170 0.000 0.000 0.245 90 I C 2.326 178.624 176.117 0.302 0.000 1.102 90 I CA 1.358 62.795 61.300 0.228 0.000 1.385 90 I CB -1.539 36.581 38.000 0.200 0.000 1.064 90 I HN -0.014 nan 8.210 nan 0.000 0.414 91 L N 0.377 121.753 121.223 0.255 0.000 2.046 91 L HA -0.208 4.132 4.340 0.000 0.000 0.208 91 L C 2.590 179.627 176.870 0.278 0.000 1.077 91 L CA 1.413 56.419 54.840 0.277 0.000 0.747 91 L CB -0.461 41.770 42.059 0.288 0.000 0.896 91 L HN 0.130 nan 8.230 nan 0.000 0.432 92 I N -0.235 120.459 120.570 0.208 0.000 2.361 92 I HA -0.313 3.857 4.170 0.000 0.000 0.251 92 I C 2.642 178.834 176.117 0.124 0.000 1.133 92 I CA 1.316 62.707 61.300 0.152 0.000 1.413 92 I CB -0.276 37.789 38.000 0.108 0.000 1.073 92 I HN 0.266 nan 8.210 nan 0.000 0.424 93 K N 0.497 120.971 120.400 0.124 0.000 2.155 93 K HA -0.153 4.167 4.320 0.000 0.000 0.203 93 K C 1.260 177.819 176.600 -0.068 0.000 1.052 93 K CA 1.269 57.564 56.287 0.013 0.000 0.948 93 K CB 0.029 32.520 32.500 -0.016 0.000 0.728 93 K HN 0.233 nan 8.250 nan 0.000 0.448 94 Y N 1.167 121.532 120.300 0.108 0.000 2.537 94 Y HA 0.190 4.740 4.550 0.000 0.000 0.303 94 Y C -0.212 175.850 175.900 0.270 0.000 1.176 94 Y CA -0.232 57.951 58.100 0.138 0.000 1.273 94 Y CB 0.520 39.026 38.460 0.077 0.000 1.110 94 Y HN -0.014 nan 8.280 nan 0.000 0.518 95 R N -0.336 120.317 120.500 0.255 0.000 3.531 95 R HA -0.221 4.119 4.340 0.000 0.000 0.280 95 R C -1.128 175.216 176.300 0.072 0.000 1.130 95 R CA 0.598 56.786 56.100 0.147 0.000 0.757 95 R CB -2.863 27.481 30.300 0.073 0.000 1.218 95 R HN 0.527 nan 8.270 nan 0.000 0.454 96 H N -1.823 117.317 119.070 0.116 0.000 3.220 96 H HA 0.781 5.337 4.556 0.000 0.000 0.299 96 H C -0.394 175.007 175.328 0.122 0.000 1.604 96 H CA 0.005 56.115 56.048 0.104 0.000 1.260 96 H CB 1.821 31.643 29.762 0.100 0.000 1.846 96 H HN 0.125 nan 8.280 nan 0.000 0.632 97 S N -0.997 114.868 115.700 0.276 0.000 2.587 97 S HA 0.143 4.613 4.470 0.000 0.000 0.269 97 S C -1.825 172.947 174.600 0.286 0.000 1.154 97 S CA -0.856 57.495 58.200 0.252 0.000 0.824 97 S CB 0.681 63.990 63.200 0.182 0.000 1.118 97 S HN 0.557 nan 8.310 nan 0.000 0.462 98 W N 5.376 126.750 121.300 0.123 0.000 2.489 98 W HA 0.239 4.899 4.660 -0.000 0.000 0.327 98 W C -2.228 174.370 176.519 0.132 0.000 1.436 98 W CA -0.852 56.572 57.345 0.131 0.000 1.315 98 W CB 0.432 29.949 29.460 0.095 0.000 1.373 98 W HN 0.529 nan 8.180 nan 0.000 0.557 99 P HA -0.008 nan 4.420 nan 0.000 0.275 99 P C 0.408 177.711 177.300 0.005 0.000 1.228 99 P CA 0.253 63.321 63.100 -0.054 0.000 0.786 99 P CB 1.138 32.792 31.700 -0.076 0.000 0.927 100 E N 1.299 121.539 120.200 0.066 0.000 2.160 100 E HA -0.174 4.176 4.350 0.000 0.000 0.195 100 E C 1.698 178.345 176.600 0.079 0.000 0.991 100 E CA 1.650 58.106 56.400 0.093 0.000 0.810 100 E CB -0.053 29.694 29.700 0.078 0.000 0.742 100 E HN 0.564 nan 8.360 nan 0.000 0.466 101 S N -0.018 115.710 115.700 0.046 0.000 2.442 101 S HA -0.107 4.363 4.470 0.000 0.000 0.236 101 S C 1.584 176.205 174.600 0.035 0.000 1.007 101 S CA 0.729 58.948 58.200 0.032 0.000 0.965 101 S CB -0.138 63.078 63.200 0.027 0.000 0.773 101 S HN 0.291 nan 8.310 nan 0.000 0.504 102 L N 0.995 122.253 121.223 0.058 0.000 2.910 102 L HA 0.465 4.805 4.340 0.000 0.000 0.252 102 L C 0.778 177.925 176.870 0.461 0.000 1.195 102 L CA -0.382 54.595 54.840 0.228 0.000 1.003 102 L CB -0.178 41.893 42.059 0.019 0.000 1.328 102 L HN 0.250 nan 8.230 nan 0.000 0.540 103 A N -0.460 122.546 122.820 0.311 0.000 2.537 103 A HA 0.016 4.336 4.320 0.000 0.000 0.260 103 A C 1.378 179.104 177.584 0.235 0.000 1.082 103 A CA -0.141 52.083 52.037 0.311 0.000 0.765 103 A CB -0.036 19.076 19.000 0.188 0.000 1.019 103 A HN 0.504 nan 8.150 nan 0.000 0.507 104 c N 1.690 120.401 118.600 0.186 0.000 2.425 104 c HA -0.117 4.453 4.570 0.000 0.000 0.277 104 c C 2.106 176.212 174.090 0.028 0.000 1.280 104 c CA 1.154 57.517 56.329 0.056 0.000 1.744 104 c CB -1.064 41.401 42.510 -0.076 0.000 1.989 104 c HN 0.951 nan 8.230 nan 0.000 0.491 105 D N 0.651 121.074 120.400 0.038 0.000 2.378 105 D HA -0.081 4.559 4.640 0.000 0.000 0.227 105 D C 1.358 177.682 176.300 0.039 0.000 1.012 105 D CA 0.737 54.760 54.000 0.038 0.000 0.905 105 D CB -0.638 40.194 40.800 0.054 0.000 0.895 105 D HN 0.435 nan 8.370 nan 0.000 0.532 106 E N -0.199 120.021 120.200 0.033 0.000 2.481 106 E HA 0.171 4.521 4.350 0.000 0.000 0.198 106 E C 1.924 178.485 176.600 -0.066 0.000 1.027 106 E CA -0.126 56.280 56.400 0.009 0.000 0.900 106 E CB 0.457 30.186 29.700 0.047 0.000 0.993 106 E HN 0.379 nan 8.360 nan 0.000 0.482 107 L N 1.014 122.190 121.223 -0.077 0.000 2.044 107 L HA 0.005 4.345 4.340 0.000 0.000 0.205 107 L C -1.317 175.399 176.870 -0.256 0.000 1.075 107 L CA 0.469 55.228 54.840 -0.135 0.000 0.747 107 L CB -1.450 40.571 42.059 -0.063 0.000 0.903 107 L HN -0.049 nan 8.230 nan 0.000 0.435 108 P HA -0.046 nan 4.420 nan 0.000 0.264 108 P C -0.791 176.125 177.300 -0.641 0.000 1.183 108 P CA 0.507 63.298 63.100 -0.515 0.000 0.763 108 P CB 0.610 31.893 31.700 -0.695 0.000 0.807 109 V N 5.488 125.141 119.914 -0.436 0.000 2.318 109 V HA 0.089 4.210 4.120 0.000 0.000 0.271 109 V C 0.831 176.793 176.094 -0.221 0.000 1.030 109 V CA 0.011 62.133 62.300 -0.297 0.000 0.844 109 V CB -0.260 31.427 31.823 -0.226 0.000 1.015 109 V HN 0.589 nan 8.190 nan 0.000 0.460 110 Y N 1.932 122.212 120.300 -0.033 0.000 2.651 110 Y HA -0.145 4.405 4.550 0.000 0.000 0.296 110 Y C 1.635 177.527 175.900 -0.013 0.000 1.150 110 Y CA 0.727 58.814 58.100 -0.021 0.000 1.348 110 Y CB 0.173 38.626 38.460 -0.012 0.000 0.983 110 Y HN 0.812 nan 8.280 nan 0.000 0.555 111 D N -1.514 118.954 120.400 0.112 0.000 2.501 111 D HA 0.110 4.750 4.640 0.000 0.000 0.224 111 D C 1.180 177.510 176.300 0.050 0.000 1.202 111 D CA -0.173 53.874 54.000 0.079 0.000 0.829 111 D CB -0.061 40.781 40.800 0.070 0.000 1.023 111 D HN 0.242 nan 8.370 nan 0.000 0.499 112 R N 0.275 120.783 120.500 0.013 0.000 1.850 112 R HA 0.411 4.751 4.340 0.000 0.000 0.152 112 R C 0.678 176.976 176.300 -0.003 0.000 2.001 112 R CA 0.912 57.004 56.100 -0.015 0.000 1.578 112 R CB 0.036 30.245 30.300 -0.151 0.000 1.261 112 R HN 0.064 nan 8.270 nan 0.000 0.478 113 G N 0.998 109.768 108.800 -0.049 0.000 2.145 113 G HA2 -0.122 3.838 3.960 0.000 0.000 0.176 113 G HA3 -0.122 3.838 3.960 0.000 0.000 0.176 113 G C -0.821 174.065 174.900 -0.023 0.000 1.013 113 G CA 0.044 45.132 45.100 -0.020 0.000 0.689 113 G HN 0.449 nan 8.290 nan 0.000 0.506 114 V N 0.282 120.155 119.914 -0.069 0.000 2.851 114 V HA 0.788 4.908 4.120 0.000 0.000 0.307 114 V C 0.055 176.089 176.094 -0.101 0.000 1.129 114 V CA 0.043 62.319 62.300 -0.039 0.000 0.932 114 V CB 1.958 33.813 31.823 0.053 0.000 1.024 114 V HN 1.424 nan 8.190 nan 0.000 0.426 115 c N 4.819 123.384 118.600 -0.058 0.000 3.236 115 c HA 0.816 5.386 4.570 0.000 0.000 0.312 115 c C -0.600 173.486 174.090 -0.007 0.000 1.374 115 c CA -1.092 55.199 56.329 -0.064 0.000 1.455 115 c CB 1.021 43.494 42.510 -0.061 0.000 1.834 115 c HN 1.063 nan 8.230 nan 0.000 0.460 116 I N 1.521 122.106 120.570 0.024 0.000 2.460 116 I HA 0.651 4.821 4.170 0.000 0.000 0.298 116 I C 0.000 176.246 176.117 0.215 0.000 0.989 116 I CA 0.465 61.823 61.300 0.096 0.000 1.173 116 I CB 1.643 39.661 38.000 0.029 0.000 1.338 116 I HN 0.963 nan 8.210 nan 0.000 0.456 117 S N 6.855 122.637 115.700 0.138 0.000 2.595 117 S HA 0.690 5.161 4.470 0.000 0.000 0.281 117 S C -2.740 171.624 174.600 -0.393 0.000 1.117 117 S CA -1.292 56.835 58.200 -0.122 0.000 0.873 117 S CB 1.843 64.984 63.200 -0.099 0.000 1.108 117 S HN 0.480 nan 8.310 nan 0.000 0.477 118 P HA 0.478 nan 4.420 nan 0.000 0.279 118 P C -1.333 175.830 177.300 -0.229 0.000 1.252 118 P CA -0.281 62.426 63.100 -0.655 0.000 0.811 118 P CB 0.879 32.078 31.700 -0.836 0.000 1.035 119 E N 0.564 120.718 120.200 -0.078 0.000 2.246 119 E HA 0.562 4.912 4.350 0.000 0.000 0.266 119 E C -0.656 175.939 176.600 -0.008 0.000 0.880 119 E CA -0.925 55.455 56.400 -0.033 0.000 0.762 119 E CB 1.548 31.251 29.700 0.006 0.000 1.180 119 E HN 0.528 nan 8.360 nan 0.000 0.416 120 A N 0.000 122.811 122.820 -0.015 0.000 2.254 120 A HA 0.000 4.320 4.320 0.000 0.000 0.244 120 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 120 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486