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 1mfi_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPEGFLS ELTQQLAQAT GKPAQYIAVH VVPDQLMTFS DATA SEQUENCE GTNDPCALCS LHSIGKIGGA QNRNYSKLLC GLLSDRLHIS PDRVYINYYD DATA SEQUENCE MNAANVGWNG STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.356 177.300 0.093 0.000 1.155 1 P CA 0.000 63.137 63.100 0.061 0.000 0.800 1 P CB 0.000 31.720 31.700 0.033 0.000 0.726 2 M N -0.049 119.640 119.600 0.148 0.000 2.393 2 M HA 0.776 5.254 4.480 -0.004 0.000 0.299 2 M C -1.709 174.757 176.300 0.277 0.000 1.103 2 M CA -0.689 54.703 55.300 0.154 0.000 0.910 2 M CB 2.857 35.496 32.600 0.064 0.000 1.659 2 M HN 0.245 nan 8.290 nan 0.000 0.445 3 F N 3.971 123.963 119.950 0.069 0.000 2.507 3 F HA 0.807 5.330 4.527 -0.005 0.000 0.325 3 F C -1.889 173.957 175.800 0.078 0.000 1.116 3 F CA -1.184 56.856 58.000 0.065 0.000 0.930 3 F CB 1.383 40.383 39.000 -0.001 0.000 1.146 3 F HN 0.650 nan 8.300 nan 0.000 0.447 4 I N 6.352 126.546 120.570 -0.627 0.000 2.465 4 I HA 0.536 4.704 4.170 -0.004 0.000 0.291 4 I C -1.165 174.506 176.117 -0.743 0.000 1.014 4 I CA -1.038 59.962 61.300 -0.501 0.000 1.093 4 I CB 2.039 39.922 38.000 -0.196 0.000 1.267 4 I HN 0.272 nan 8.210 nan 0.000 0.431 5 V N 5.107 124.714 119.914 -0.512 0.000 2.483 5 V HA 0.400 4.517 4.120 -0.004 0.000 0.297 5 V C -0.631 175.342 176.094 -0.202 0.000 1.027 5 V CA -0.679 61.427 62.300 -0.323 0.000 0.855 5 V CB 1.766 33.516 31.823 -0.122 0.000 0.995 5 V HN 0.693 nan 8.190 nan 0.000 0.424 6 N N 1.985 120.605 118.700 -0.135 0.000 2.372 6 N HA 0.745 5.483 4.740 -0.004 0.000 0.291 6 N C -0.678 174.810 175.510 -0.037 0.000 1.024 6 N CA -0.259 52.735 53.050 -0.094 0.000 0.873 6 N CB 2.123 40.566 38.487 -0.073 0.000 1.206 6 N HN 0.719 nan 8.380 nan 0.000 0.486 7 T N 0.046 114.582 114.554 -0.030 0.000 2.894 7 T HA 0.257 4.605 4.350 -0.004 0.000 0.309 7 T C -0.316 174.377 174.700 -0.013 0.000 1.208 7 T CA -0.764 61.327 62.100 -0.015 0.000 1.016 7 T CB 0.672 69.527 68.868 -0.022 0.000 1.192 7 T HN 0.631 nan 8.240 nan 0.000 0.491 8 N N 1.927 120.623 118.700 -0.007 0.000 2.398 8 N HA 0.090 4.828 4.740 -0.004 0.000 0.188 8 N C 0.334 175.836 175.510 -0.012 0.000 1.122 8 N CA -0.057 52.990 53.050 -0.004 0.000 0.866 8 N CB -0.178 38.312 38.487 0.005 0.000 0.970 8 N HN 0.286 nan 8.380 nan 0.000 0.462 9 V N 2.246 122.147 119.914 -0.023 0.000 2.715 9 V HA 0.185 4.303 4.120 -0.004 0.000 0.299 9 V C -1.927 174.151 176.094 -0.026 0.000 1.054 9 V CA -1.237 61.046 62.300 -0.028 0.000 1.077 9 V CB 0.892 32.687 31.823 -0.048 0.000 0.972 9 V HN 0.147 nan 8.190 nan 0.000 0.484 10 P HA 0.144 nan 4.420 nan 0.000 0.269 10 P C 0.680 177.967 177.300 -0.022 0.000 1.215 10 P CA -0.285 62.805 63.100 -0.016 0.000 0.780 10 P CB 0.511 32.204 31.700 -0.011 0.000 0.898 11 R N 2.326 122.819 120.500 -0.013 0.000 2.133 11 R HA -0.235 4.102 4.340 -0.004 0.000 0.247 11 R C 1.805 178.095 176.300 -0.017 0.000 1.151 11 R CA 2.099 58.193 56.100 -0.010 0.000 0.971 11 R CB -0.918 29.384 30.300 0.003 0.000 0.866 11 R HN 0.560 nan 8.270 nan 0.000 0.447 12 A N -0.340 122.471 122.820 -0.014 0.000 2.070 12 A HA -0.068 4.250 4.320 -0.004 0.000 0.220 12 A C 1.857 179.426 177.584 -0.025 0.000 1.159 12 A CA 1.603 53.632 52.037 -0.014 0.000 0.656 12 A CB -0.087 18.909 19.000 -0.007 0.000 0.800 12 A HN 0.381 nan 8.150 nan 0.000 0.453 13 S N -0.644 115.033 115.700 -0.039 0.000 2.593 13 S HA 0.171 4.639 4.470 -0.004 0.000 0.217 13 S C 0.301 174.825 174.600 -0.127 0.000 0.966 13 S CA -0.111 58.056 58.200 -0.055 0.000 0.914 13 S CB 0.076 63.254 63.200 -0.038 0.000 0.776 13 S HN 0.206 nan 8.310 nan 0.000 0.523 14 V N 4.488 124.325 119.914 -0.129 0.000 2.353 14 V HA 0.237 4.355 4.120 -0.004 0.000 0.264 14 V C -2.228 173.784 176.094 -0.136 0.000 1.049 14 V CA -2.067 60.102 62.300 -0.218 0.000 0.896 14 V CB 0.226 31.976 31.823 -0.122 0.000 1.025 14 V HN 0.140 nan 8.190 nan 0.000 0.475 15 P HA -0.003 nan 4.420 nan 0.000 0.266 15 P C 1.070 178.401 177.300 0.052 0.000 1.193 15 P CA 0.117 63.195 63.100 -0.037 0.000 0.770 15 P CB 0.760 32.445 31.700 -0.025 0.000 0.836 16 E N 1.746 121.977 120.200 0.052 0.000 2.086 16 E HA -0.190 4.158 4.350 -0.004 0.000 0.200 16 E C 1.403 178.060 176.600 0.096 0.000 1.012 16 E CA 1.679 58.118 56.400 0.065 0.000 0.812 16 E CB -0.497 29.230 29.700 0.046 0.000 0.743 16 E HN 0.677 nan 8.360 nan 0.000 0.453 17 G N -0.833 108.034 108.800 0.111 0.000 3.605 17 G HA2 -0.017 3.941 3.960 -0.004 0.000 0.277 17 G HA3 -0.017 3.941 3.960 -0.004 0.000 0.277 17 G C 0.595 175.590 174.900 0.157 0.000 1.093 17 G CA -0.424 44.742 45.100 0.109 0.000 0.821 17 G HN 0.236 nan 8.290 nan 0.000 0.532 18 F N 1.014 120.975 119.950 0.019 0.000 2.126 18 F HA -0.074 4.450 4.527 -0.004 0.000 0.299 18 F C 2.116 177.939 175.800 0.038 0.000 1.096 18 F CA 1.219 59.233 58.000 0.023 0.000 1.255 18 F CB 0.115 39.128 39.000 0.021 0.000 0.997 18 F HN 0.136 nan 8.300 nan 0.000 0.479 19 L N -0.580 120.670 121.223 0.045 0.000 2.141 19 L HA -0.161 4.177 4.340 -0.004 0.000 0.209 19 L C 2.782 179.605 176.870 -0.078 0.000 1.094 19 L CA 1.786 56.589 54.840 -0.063 0.000 0.763 19 L CB -1.139 40.950 42.059 0.050 0.000 0.908 19 L HN 0.253 nan 8.230 nan 0.000 0.437 20 S N -0.847 114.836 115.700 -0.028 0.000 2.387 20 S HA -0.210 4.257 4.470 -0.004 0.000 0.226 20 S C 2.047 176.612 174.600 -0.058 0.000 1.026 20 S CA 1.296 59.480 58.200 -0.026 0.000 0.972 20 S CB -0.135 63.067 63.200 0.004 0.000 0.814 20 S HN 0.531 nan 8.310 nan 0.000 0.477 21 E N 0.335 120.491 120.200 -0.073 0.000 2.072 21 E HA -0.090 4.258 4.350 -0.004 0.000 0.191 21 E C 2.103 178.602 176.600 -0.168 0.000 0.985 21 E CA 1.061 57.408 56.400 -0.089 0.000 0.801 21 E CB -0.197 29.477 29.700 -0.044 0.000 0.750 21 E HN 0.541 nan 8.360 nan 0.000 0.452 22 L N 0.382 121.429 121.223 -0.293 0.000 2.046 22 L HA -0.174 4.164 4.340 -0.004 0.000 0.208 22 L C 2.626 179.387 176.870 -0.182 0.000 1.077 22 L CA 1.575 56.232 54.840 -0.306 0.000 0.747 22 L CB -0.526 41.311 42.059 -0.370 0.000 0.896 22 L HN 0.238 nan 8.230 nan 0.000 0.432 23 T N -1.008 113.474 114.554 -0.121 0.000 2.684 23 T HA -0.216 4.132 4.350 -0.004 0.000 0.267 23 T C 1.896 176.553 174.700 -0.071 0.000 1.036 23 T CA 1.184 63.241 62.100 -0.072 0.000 1.148 23 T CB -0.135 68.709 68.868 -0.040 0.000 0.863 23 T HN 0.331 nan 8.240 nan 0.000 0.436 24 Q N 0.699 120.459 119.800 -0.068 0.000 2.084 24 Q HA -0.074 4.264 4.340 -0.004 0.000 0.202 24 Q C 2.569 178.533 176.000 -0.061 0.000 0.978 24 Q CA 1.067 56.840 55.803 -0.051 0.000 0.844 24 Q CB -0.306 28.409 28.738 -0.038 0.000 0.898 24 Q HN 0.551 nan 8.270 nan 0.000 0.426 25 Q N 0.389 120.137 119.800 -0.087 0.000 2.119 25 Q HA -0.032 4.306 4.340 -0.004 0.000 0.201 25 Q C 2.299 178.234 176.000 -0.109 0.000 0.972 25 Q CA 0.855 56.604 55.803 -0.091 0.000 0.847 25 Q CB -0.181 28.488 28.738 -0.116 0.000 0.903 25 Q HN 0.389 nan 8.270 nan 0.000 0.433 26 L N 0.000 121.134 121.223 -0.149 0.000 2.240 26 L HA -0.049 4.289 4.340 -0.004 0.000 0.211 26 L C 2.378 179.183 176.870 -0.107 0.000 1.106 26 L CA 0.694 55.428 54.840 -0.176 0.000 0.793 26 L CB -0.468 41.458 42.059 -0.221 0.000 0.927 26 L HN 0.091 nan 8.230 nan 0.000 0.446 27 A N -0.282 122.497 122.820 -0.069 0.000 1.898 27 A HA -0.271 4.047 4.320 -0.004 0.000 0.216 27 A C 2.211 179.779 177.584 -0.027 0.000 1.181 27 A CA 1.798 53.812 52.037 -0.037 0.000 0.620 27 A CB -0.423 18.565 19.000 -0.020 0.000 0.819 27 A HN 0.397 nan 8.150 nan 0.000 0.442 28 Q N -0.386 119.398 119.800 -0.027 0.000 2.079 28 Q HA 0.009 4.347 4.340 -0.004 0.000 0.200 28 Q C 2.070 178.075 176.000 0.008 0.000 0.974 28 Q CA 1.943 57.739 55.803 -0.011 0.000 0.840 28 Q CB -0.446 28.284 28.738 -0.013 0.000 0.898 28 Q HN 0.555 nan 8.270 nan 0.000 0.430 29 A N -0.395 122.432 122.820 0.012 0.000 1.873 29 A HA -0.146 4.172 4.320 -0.004 0.000 0.215 29 A C 2.268 179.955 177.584 0.170 0.000 1.186 29 A CA 1.993 54.086 52.037 0.094 0.000 0.616 29 A CB -1.091 17.966 19.000 0.094 0.000 0.823 29 A HN 0.611 nan 8.150 nan 0.000 0.442 30 T N -4.610 109.979 114.554 0.059 0.000 3.067 30 T HA 0.369 4.717 4.350 -0.004 0.000 0.261 30 T C 1.523 176.244 174.700 0.035 0.000 1.110 30 T CA 1.201 63.344 62.100 0.073 0.000 1.113 30 T CB 0.005 68.841 68.868 -0.053 0.000 0.917 30 T HN 1.734 nan 8.240 nan 0.000 0.499 31 G N 1.481 110.286 108.800 0.008 0.000 2.179 31 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.260 31 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.260 31 G C 0.007 174.886 174.900 -0.034 0.000 0.977 31 G CA 0.045 45.139 45.100 -0.011 0.000 0.641 31 G HN 0.607 nan 8.290 nan 0.000 0.533 32 K N 1.212 121.588 120.400 -0.040 0.000 2.201 32 K HA 0.404 4.722 4.320 -0.004 0.000 0.278 32 K C -2.483 174.117 176.600 0.000 0.000 1.027 32 K CA -1.787 54.465 56.287 -0.059 0.000 0.909 32 K CB 1.513 33.971 32.500 -0.071 0.000 1.062 32 K HN 0.043 nan 8.250 nan 0.000 0.465 33 P HA -0.066 nan 4.420 nan 0.000 0.266 33 P C 0.388 177.761 177.300 0.121 0.000 1.195 33 P CA 0.214 63.376 63.100 0.103 0.000 0.768 33 P CB 0.593 32.404 31.700 0.186 0.000 0.838 34 A N 2.984 125.834 122.820 0.050 0.000 2.032 34 A HA -0.281 4.037 4.320 -0.004 0.000 0.221 34 A C 2.129 179.710 177.584 -0.005 0.000 1.165 34 A CA 1.993 54.040 52.037 0.017 0.000 0.645 34 A CB -1.209 17.789 19.000 -0.003 0.000 0.807 34 A HN 0.591 nan 8.150 nan 0.000 0.453 35 Q N -1.178 118.606 119.800 -0.027 0.000 2.297 35 Q HA -0.177 4.161 4.340 -0.004 0.000 0.208 35 Q C 0.727 176.497 176.000 -0.384 0.000 0.981 35 Q CA 1.850 57.532 55.803 -0.202 0.000 0.876 35 Q CB -0.529 28.049 28.738 -0.266 0.000 0.921 35 Q HN 0.765 nan 8.270 nan 0.000 0.446 36 Y N -0.796 119.448 120.300 -0.093 0.000 2.524 36 Y HA 0.376 4.924 4.550 -0.004 0.000 0.266 36 Y C -0.245 175.597 175.900 -0.097 0.000 1.180 36 Y CA -0.468 57.550 58.100 -0.138 0.000 1.244 36 Y CB 0.531 38.878 38.460 -0.189 0.000 1.125 36 Y HN -0.023 nan 8.280 nan 0.000 0.524 37 I N 0.753 121.342 120.570 0.032 0.000 2.378 37 I HA 0.611 4.779 4.170 -0.004 0.000 0.291 37 I C -0.192 175.940 176.117 0.024 0.000 0.992 37 I CA -0.978 60.339 61.300 0.030 0.000 1.154 37 I CB 1.504 39.514 38.000 0.016 0.000 1.315 37 I HN -0.028 nan 8.210 nan 0.000 0.448 38 A N 6.373 129.222 122.820 0.048 0.000 2.342 38 A HA 0.863 5.181 4.320 -0.004 0.000 0.323 38 A C -0.830 176.809 177.584 0.090 0.000 1.125 38 A CA -0.508 51.560 52.037 0.052 0.000 0.785 38 A CB 1.458 20.485 19.000 0.045 0.000 1.221 38 A HN 0.447 nan 8.150 nan 0.000 0.463 39 V N 2.311 122.279 119.914 0.090 0.000 2.823 39 V HA 0.509 4.627 4.120 -0.004 0.000 0.312 39 V C -0.536 175.650 176.094 0.154 0.000 1.072 39 V CA -0.468 61.914 62.300 0.136 0.000 0.937 39 V CB 1.939 33.831 31.823 0.116 0.000 1.013 39 V HN 1.008 nan 8.190 nan 0.000 0.430 40 H N 2.380 121.454 119.070 0.006 0.000 2.934 40 H HA 0.728 5.282 4.556 -0.003 0.000 0.340 40 H C -2.034 173.280 175.328 -0.024 0.000 1.008 40 H CA -0.511 55.531 56.048 -0.010 0.000 1.317 40 H CB 2.105 31.848 29.762 -0.032 0.000 1.670 40 H HN 0.466 nan 8.280 nan 0.000 0.516 41 V N 6.056 126.035 119.914 0.108 0.000 2.487 41 V HA 0.258 4.376 4.120 -0.004 0.000 0.298 41 V C -0.433 175.631 176.094 -0.050 0.000 1.028 41 V CA -0.756 61.544 62.300 0.000 0.000 0.860 41 V CB 1.728 33.647 31.823 0.161 0.000 0.991 41 V HN 0.535 nan 8.190 nan 0.000 0.427 42 V N 7.171 126.997 119.914 -0.148 0.000 2.305 42 V HA 0.402 4.520 4.120 -0.004 0.000 0.275 42 V C -2.175 173.889 176.094 -0.048 0.000 1.020 42 V CA -1.330 60.908 62.300 -0.103 0.000 0.811 42 V CB 1.375 33.085 31.823 -0.189 0.000 1.031 42 V HN 0.715 nan 8.190 nan 0.000 0.439 43 P HA 0.433 nan 4.420 nan 0.000 0.297 43 P C -0.333 176.962 177.300 -0.009 0.000 1.307 43 P CA -0.126 62.965 63.100 -0.015 0.000 0.773 43 P CB 0.816 32.508 31.700 -0.012 0.000 1.265 44 D N -3.501 116.894 120.400 -0.009 0.000 3.012 44 D HA -0.120 4.518 4.640 -0.004 0.000 0.222 44 D C -0.029 176.270 176.300 -0.001 0.000 1.167 44 D CA 1.047 55.045 54.000 -0.003 0.000 0.854 44 D CB -1.158 39.643 40.800 0.001 0.000 1.107 44 D HN 0.379 nan 8.370 nan 0.000 0.421 45 Q N -0.058 119.740 119.800 -0.003 0.000 2.306 45 Q HA 0.414 4.752 4.340 -0.004 0.000 0.241 45 Q C 0.360 176.365 176.000 0.007 0.000 0.948 45 Q CA -0.631 55.172 55.803 0.001 0.000 0.886 45 Q CB 1.102 29.839 28.738 -0.002 0.000 1.227 45 Q HN 0.243 nan 8.270 nan 0.000 0.457 46 L N 3.557 124.786 121.223 0.010 0.000 2.282 46 L HA 0.363 4.701 4.340 -0.004 0.000 0.287 46 L C -0.935 175.948 176.870 0.021 0.000 1.075 46 L CA 0.599 55.447 54.840 0.014 0.000 0.839 46 L CB -0.289 41.777 42.059 0.012 0.000 1.219 46 L HN 0.572 nan 8.230 nan 0.000 0.434 47 M N 3.382 122.999 119.600 0.028 0.000 2.569 47 M HA 0.672 5.149 4.480 -0.004 0.000 0.279 47 M C -0.548 175.785 176.300 0.056 0.000 1.253 47 M CA -0.713 54.613 55.300 0.044 0.000 0.867 47 M CB 2.450 35.086 32.600 0.060 0.000 1.727 47 M HN 0.441 nan 8.290 nan 0.000 0.467 48 T N -1.309 113.286 114.554 0.068 0.000 2.903 48 T HA 0.816 5.163 4.350 -0.004 0.000 0.299 48 T C -1.503 173.277 174.700 0.133 0.000 1.093 48 T CA -0.647 61.503 62.100 0.084 0.000 1.002 48 T CB 2.283 71.180 68.868 0.048 0.000 1.127 48 T HN 0.559 nan 8.240 nan 0.000 0.488 49 F N 1.300 121.233 119.950 -0.028 0.000 2.557 49 F HA 0.529 5.055 4.527 -0.002 0.000 0.316 49 F C 0.605 176.381 175.800 -0.040 0.000 1.141 49 F CA -0.436 57.532 58.000 -0.053 0.000 0.922 49 F CB 1.828 40.763 39.000 -0.108 0.000 1.194 49 F HN 0.907 nan 8.300 nan 0.000 0.443 50 S N 3.135 118.862 115.700 0.044 0.000 3.561 50 S HA -0.160 4.308 4.470 -0.004 0.000 0.318 50 S C 1.115 175.752 174.600 0.062 0.000 1.181 50 S CA 1.329 59.578 58.200 0.082 0.000 0.916 50 S CB -1.825 61.487 63.200 0.188 0.000 0.966 50 S HN 2.189 nan 8.310 nan 0.000 0.550 51 G N -0.278 108.547 108.800 0.041 0.000 2.179 51 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.260 51 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.260 51 G C 0.198 175.123 174.900 0.042 0.000 0.977 51 G CA 0.963 46.083 45.100 0.033 0.000 0.641 51 G HN 1.801 nan 8.290 nan 0.000 0.533 52 T N -1.886 112.706 114.554 0.062 0.000 2.942 52 T HA 0.583 4.931 4.350 -0.004 0.000 0.289 52 T C 0.700 175.432 174.700 0.053 0.000 1.044 52 T CA 0.168 62.297 62.100 0.048 0.000 1.023 52 T CB 1.636 70.528 68.868 0.040 0.000 1.123 52 T HN 0.460 nan 8.240 nan 0.000 0.512 53 N N -0.338 118.382 118.700 0.033 0.000 2.276 53 N HA 0.164 4.902 4.740 -0.004 0.000 0.212 53 N C -0.733 174.785 175.510 0.014 0.000 1.127 53 N CA -0.440 52.627 53.050 0.028 0.000 0.834 53 N CB -0.499 38.000 38.487 0.019 0.000 1.014 53 N HN 0.623 nan 8.380 nan 0.000 0.491 54 D N 1.282 121.687 120.400 0.008 0.000 2.354 54 D HA 0.139 4.777 4.640 -0.004 0.000 0.238 54 D C -2.304 173.982 176.300 -0.023 0.000 1.250 54 D CA -0.630 53.364 54.000 -0.011 0.000 0.911 54 D CB 0.033 40.821 40.800 -0.021 0.000 1.163 54 D HN 0.147 nan 8.370 nan 0.000 0.456 55 P HA 0.073 nan 4.420 nan 0.000 0.265 55 P C -0.716 176.528 177.300 -0.093 0.000 1.193 55 P CA -0.082 62.991 63.100 -0.046 0.000 0.765 55 P CB 0.275 31.955 31.700 -0.034 0.000 0.823 56 C N 0.924 120.171 119.300 -0.088 0.000 3.321 56 C HA 0.946 5.403 4.460 -0.004 0.000 0.329 56 C C -1.247 173.698 174.990 -0.074 0.000 1.394 56 C CA -0.949 57.972 59.018 -0.161 0.000 1.291 56 C CB 1.162 28.815 27.740 -0.145 0.000 1.606 56 C HN 0.684 nan 8.230 nan 0.000 0.463 57 A N 0.783 123.561 122.820 -0.070 0.000 2.549 57 A HA 0.876 5.194 4.320 -0.004 0.000 0.297 57 A C -1.668 175.963 177.584 0.078 0.000 1.061 57 A CA -0.547 51.494 52.037 0.007 0.000 0.690 57 A CB 1.178 20.181 19.000 0.006 0.000 1.287 57 A HN 1.172 nan 8.150 nan 0.000 0.402 58 L N 1.161 122.433 121.223 0.083 0.000 2.376 58 L HA 0.547 4.885 4.340 -0.004 0.000 0.275 58 L C -0.878 176.006 176.870 0.024 0.000 0.987 58 L CA -0.501 54.414 54.840 0.125 0.000 0.828 58 L CB 1.620 43.758 42.059 0.132 0.000 1.249 58 L HN 0.804 nan 8.230 nan 0.000 0.409 59 C N 0.794 120.105 119.300 0.018 0.000 2.719 59 C HA 0.829 5.287 4.460 -0.004 0.000 0.327 59 C C 0.165 175.098 174.990 -0.094 0.000 1.238 59 C CA -0.713 58.233 59.018 -0.119 0.000 1.727 59 C CB 2.023 29.712 27.740 -0.084 0.000 2.256 59 C HN 0.779 nan 8.230 nan 0.000 0.489 60 S N 0.639 116.244 115.700 -0.158 0.000 2.547 60 S HA 0.739 5.207 4.470 -0.004 0.000 0.281 60 S C -1.456 173.203 174.600 0.098 0.000 1.118 60 S CA -0.363 57.839 58.200 0.003 0.000 0.947 60 S CB 1.574 64.873 63.200 0.166 0.000 1.053 60 S HN 0.612 nan 8.310 nan 0.000 0.482 61 L N 3.858 125.153 121.223 0.121 0.000 2.372 61 L HA 0.606 4.944 4.340 -0.004 0.000 0.274 61 L C -1.622 175.402 176.870 0.256 0.000 0.988 61 L CA -0.160 54.861 54.840 0.302 0.000 0.833 61 L CB 0.810 43.021 42.059 0.253 0.000 1.236 61 L HN 0.715 nan 8.230 nan 0.000 0.410 62 H N 2.452 121.667 119.070 0.242 0.000 2.469 62 H HA 0.840 5.395 4.556 -0.002 0.000 0.342 62 H C -0.659 174.757 175.328 0.148 0.000 1.115 62 H CA -0.365 55.817 56.048 0.223 0.000 1.204 62 H CB 1.942 31.785 29.762 0.135 0.000 1.492 62 H HN 0.592 nan 8.280 nan 0.000 0.499 63 S N 1.888 117.739 115.700 0.251 0.000 2.556 63 S HA 0.477 4.945 4.470 -0.004 0.000 0.271 63 S C -1.096 173.567 174.600 0.105 0.000 1.135 63 S CA -0.762 57.520 58.200 0.136 0.000 0.858 63 S CB 0.829 64.087 63.200 0.097 0.000 1.114 63 S HN 0.549 nan 8.310 nan 0.000 0.468 64 I N 3.930 124.517 120.570 0.027 0.000 2.287 64 I HA 0.511 4.679 4.170 -0.004 0.000 0.290 64 I C 0.909 177.016 176.117 -0.018 0.000 1.069 64 I CA 0.448 61.747 61.300 -0.002 0.000 1.237 64 I CB 0.187 38.133 38.000 -0.089 0.000 1.418 64 I HN 1.007 nan 8.210 nan 0.000 0.481 65 G N 5.697 114.508 108.800 0.019 0.000 2.828 65 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.463 65 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.463 65 G C 0.311 175.233 174.900 0.037 0.000 1.394 65 G CA -0.529 44.578 45.100 0.012 0.000 0.862 65 G HN 0.617 nan 8.290 nan 0.000 0.540 66 K N -2.292 118.130 120.400 0.037 0.000 3.341 66 K HA -0.178 4.140 4.320 -0.004 0.000 0.305 66 K C 0.495 177.195 176.600 0.167 0.000 1.270 66 K CA 1.784 58.123 56.287 0.087 0.000 0.897 66 K CB -1.698 30.859 32.500 0.096 0.000 1.264 66 K HN 0.912 nan 8.250 nan 0.000 0.468 67 I N 0.393 121.028 120.570 0.108 0.000 2.465 67 I HA 0.646 4.814 4.170 -0.004 0.000 0.291 67 I C 0.737 176.858 176.117 0.007 0.000 1.014 67 I CA -0.113 61.255 61.300 0.114 0.000 1.093 67 I CB 2.020 40.105 38.000 0.143 0.000 1.267 67 I HN 0.266 nan 8.210 nan 0.000 0.431 68 G N 2.898 111.654 108.800 -0.075 0.000 2.325 68 G HA2 0.379 4.337 3.960 -0.004 0.000 0.297 68 G HA3 0.379 4.337 3.960 -0.004 0.000 0.297 68 G C 0.327 175.129 174.900 -0.163 0.000 1.448 68 G CA -0.170 44.870 45.100 -0.098 0.000 0.838 68 G HN 0.815 nan 8.290 nan 0.000 0.579 69 G N 0.624 109.351 108.800 -0.123 0.000 2.907 69 G HA2 0.013 3.971 3.960 -0.004 0.000 0.235 69 G HA3 0.013 3.971 3.960 -0.004 0.000 0.235 69 G C 2.122 176.922 174.900 -0.167 0.000 1.198 69 G CA 3.556 48.579 45.100 -0.128 0.000 0.766 69 G HN 1.995 nan 8.290 nan 0.000 0.763 70 A N -1.105 121.625 122.820 -0.150 0.000 1.902 70 A HA -0.095 4.223 4.320 -0.004 0.000 0.217 70 A C 2.386 179.822 177.584 -0.247 0.000 1.181 70 A CA 2.558 54.498 52.037 -0.162 0.000 0.623 70 A CB -0.570 18.355 19.000 -0.124 0.000 0.818 70 A HN 0.501 nan 8.150 nan 0.000 0.443 71 Q N 0.597 120.211 119.800 -0.311 0.000 2.135 71 Q HA -0.168 4.170 4.340 -0.004 0.000 0.204 71 Q C 1.622 177.156 176.000 -0.776 0.000 0.981 71 Q CA 2.098 57.591 55.803 -0.518 0.000 0.856 71 Q CB -0.489 27.947 28.738 -0.503 0.000 0.902 71 Q HN 0.667 nan 8.270 nan 0.000 0.425 72 N N -0.158 118.171 118.700 -0.618 0.000 2.289 72 N HA -0.109 4.628 4.740 -0.004 0.000 0.184 72 N C 1.478 176.726 175.510 -0.437 0.000 1.016 72 N CA 0.984 53.599 53.050 -0.726 0.000 0.872 72 N CB -0.152 37.856 38.487 -0.799 0.000 0.973 72 N HN 0.283 nan 8.380 nan 0.000 0.433 73 R N 0.432 120.759 120.500 -0.287 0.000 2.092 73 R HA 0.045 4.383 4.340 -0.004 0.000 0.231 73 R C 1.480 177.712 176.300 -0.114 0.000 1.119 73 R CA 0.958 56.974 56.100 -0.141 0.000 0.970 73 R CB -0.112 30.122 30.300 -0.110 0.000 0.864 73 R HN 0.255 nan 8.270 nan 0.000 0.440 74 N N -0.120 118.456 118.700 -0.206 0.000 2.142 74 N HA -0.156 4.581 4.740 -0.004 0.000 0.186 74 N C 1.544 177.040 175.510 -0.023 0.000 1.023 74 N CA 1.274 54.236 53.050 -0.147 0.000 0.852 74 N CB -0.349 37.996 38.487 -0.237 0.000 0.998 74 N HN 0.213 nan 8.380 nan 0.000 0.424 75 Y N 1.619 121.878 120.300 -0.068 0.000 2.181 75 Y HA -0.008 4.540 4.550 -0.004 0.000 0.288 75 Y C 2.655 178.602 175.900 0.078 0.000 1.146 75 Y CA 0.299 58.396 58.100 -0.005 0.000 1.164 75 Y CB -0.896 37.577 38.460 0.021 0.000 0.982 75 Y HN 0.005 nan 8.280 nan 0.000 0.515 76 S N -0.243 115.614 115.700 0.260 0.000 2.368 76 S HA -0.203 4.264 4.470 -0.004 0.000 0.225 76 S C 2.079 176.766 174.600 0.144 0.000 1.030 76 S CA 1.416 59.767 58.200 0.251 0.000 0.999 76 S CB -0.204 63.131 63.200 0.226 0.000 0.844 76 S HN 0.399 nan 8.310 nan 0.000 0.459 77 K N 0.791 121.245 120.400 0.090 0.000 2.002 77 K HA -0.118 4.200 4.320 -0.004 0.000 0.209 77 K C 2.213 178.847 176.600 0.057 0.000 1.048 77 K CA 1.321 57.643 56.287 0.058 0.000 0.930 77 K CB -0.342 32.175 32.500 0.028 0.000 0.714 77 K HN 0.250 nan 8.250 nan 0.000 0.438 78 L N 1.187 122.447 121.223 0.062 0.000 1.970 78 L HA -0.201 4.137 4.340 -0.004 0.000 0.212 78 L C 2.013 178.901 176.870 0.030 0.000 1.071 78 L CA 1.611 56.476 54.840 0.042 0.000 0.751 78 L CB -0.733 41.355 42.059 0.050 0.000 0.889 78 L HN 0.160 nan 8.230 nan 0.000 0.432 79 L N -0.359 120.887 121.223 0.038 0.000 2.017 79 L HA -0.236 4.102 4.340 -0.004 0.000 0.208 79 L C 2.708 179.625 176.870 0.078 0.000 1.073 79 L CA 1.785 56.637 54.840 0.021 0.000 0.745 79 L CB -1.576 40.498 42.059 0.025 0.000 0.894 79 L HN 0.476 nan 8.230 nan 0.000 0.432 80 C N -0.741 118.613 119.300 0.089 0.000 2.425 80 C HA -0.085 4.373 4.460 -0.004 0.000 0.277 80 C C 2.827 177.849 174.990 0.052 0.000 1.280 80 C CA 0.561 59.623 59.018 0.074 0.000 1.744 80 C CB -1.605 26.175 27.740 0.067 0.000 1.989 80 C HN 0.702 nan 8.230 nan 0.000 0.491 81 G N 0.289 109.117 108.800 0.047 0.000 2.446 81 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.217 81 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.217 81 G C 1.430 176.355 174.900 0.042 0.000 1.168 81 G CA 0.762 45.883 45.100 0.036 0.000 0.771 81 G HN 0.382 nan 8.290 nan 0.000 0.551 82 L N 0.267 121.524 121.223 0.057 0.000 2.017 82 L HA 0.064 4.402 4.340 -0.004 0.000 0.208 82 L C 2.898 179.847 176.870 0.132 0.000 1.073 82 L CA 1.145 56.042 54.840 0.095 0.000 0.745 82 L CB -0.601 41.511 42.059 0.089 0.000 0.894 82 L HN 0.175 nan 8.230 nan 0.000 0.432 83 L N -1.911 119.390 121.223 0.129 0.000 2.141 83 L HA -0.181 4.157 4.340 -0.004 0.000 0.209 83 L C 2.660 179.522 176.870 -0.014 0.000 1.094 83 L CA 1.165 56.063 54.840 0.097 0.000 0.763 83 L CB -0.591 41.533 42.059 0.109 0.000 0.908 83 L HN 0.287 nan 8.230 nan 0.000 0.437 84 S N -0.150 115.548 115.700 -0.003 0.000 2.345 84 S HA -0.190 4.278 4.470 -0.004 0.000 0.220 84 S C 1.679 176.238 174.600 -0.067 0.000 1.031 84 S CA 1.507 59.693 58.200 -0.022 0.000 0.996 84 S CB -0.133 63.071 63.200 0.005 0.000 0.882 84 S HN 0.377 nan 8.310 nan 0.000 0.445 85 D N 0.805 121.180 120.400 -0.042 0.000 2.097 85 D HA -0.041 4.597 4.640 -0.004 0.000 0.195 85 D C 2.286 178.463 176.300 -0.205 0.000 0.989 85 D CA 0.986 54.951 54.000 -0.059 0.000 0.827 85 D CB -0.156 40.644 40.800 0.000 0.000 0.966 85 D HN 0.292 nan 8.370 nan 0.000 0.456 86 R N -0.199 120.188 120.500 -0.188 0.000 2.112 86 R HA 0.185 4.523 4.340 -0.004 0.000 0.216 86 R C 2.116 178.103 176.300 -0.521 0.000 1.080 86 R CA 0.304 56.236 56.100 -0.280 0.000 0.996 86 R CB -0.240 30.014 30.300 -0.077 0.000 0.902 86 R HN 0.275 nan 8.270 nan 0.000 0.449 87 L N -0.239 120.708 121.223 -0.461 0.000 2.766 87 L HA 0.231 4.569 4.340 -0.004 0.000 0.242 87 L C -0.290 176.406 176.870 -0.290 0.000 1.136 87 L CA -0.140 54.466 54.840 -0.390 0.000 0.933 87 L CB 0.010 41.906 42.059 -0.272 0.000 1.241 87 L HN 0.244 nan 8.230 nan 0.000 0.522 88 H N -0.356 118.678 119.070 -0.060 0.000 2.886 88 H HA -0.090 4.464 4.556 -0.004 0.000 0.294 88 H C 0.034 175.329 175.328 -0.055 0.000 1.246 88 H CA 0.547 56.566 56.048 -0.049 0.000 1.142 88 H CB -2.026 27.706 29.762 -0.049 0.000 1.358 88 H HN 0.290 nan 8.280 nan 0.000 0.406 89 I N 0.787 121.344 120.570 -0.022 0.000 2.353 89 I HA 0.131 4.299 4.170 -0.004 0.000 0.293 89 I C 1.023 177.108 176.117 -0.054 0.000 0.992 89 I CA -0.224 61.048 61.300 -0.048 0.000 1.268 89 I CB 1.618 39.577 38.000 -0.069 0.000 1.387 89 I HN 0.129 nan 8.210 nan 0.000 0.478 90 S N 7.107 122.759 115.700 -0.080 0.000 2.549 90 S HA 0.199 4.666 4.470 -0.004 0.000 0.279 90 S C -1.474 173.055 174.600 -0.119 0.000 1.321 90 S CA -1.134 57.017 58.200 -0.082 0.000 1.054 90 S CB 0.919 64.064 63.200 -0.091 0.000 0.899 90 S HN 0.365 nan 8.310 nan 0.000 0.497 91 P HA -0.143 nan 4.420 nan 0.000 0.217 91 P C 0.670 177.907 177.300 -0.105 0.000 1.148 91 P CA 1.194 64.258 63.100 -0.060 0.000 0.828 91 P CB -0.067 31.625 31.700 -0.014 0.000 0.783 92 D N -1.452 118.872 120.400 -0.126 0.000 2.352 92 D HA -0.089 4.549 4.640 -0.004 0.000 0.232 92 D C 0.938 176.989 176.300 -0.414 0.000 1.055 92 D CA 0.417 54.328 54.000 -0.149 0.000 0.891 92 D CB -0.554 40.207 40.800 -0.065 0.000 0.897 92 D HN 0.184 nan 8.370 nan 0.000 0.529 93 R N -0.050 120.087 120.500 -0.604 0.000 2.700 93 R HA 0.341 4.678 4.340 -0.004 0.000 0.399 93 R C -0.915 174.733 176.300 -1.087 0.000 1.115 93 R CA -0.242 55.100 56.100 -1.263 0.000 1.058 93 R CB 1.463 31.308 30.300 -0.758 0.000 1.389 93 R HN -0.021 nan 8.270 nan 0.000 0.582 94 V N 1.145 120.673 119.914 -0.645 0.000 2.638 94 V HA 0.397 4.515 4.120 -0.004 0.000 0.306 94 V C -1.132 174.977 176.094 0.024 0.000 1.052 94 V CA -0.904 61.257 62.300 -0.232 0.000 0.885 94 V CB 2.036 33.820 31.823 -0.064 0.000 0.999 94 V HN 0.071 nan 8.190 nan 0.000 0.424 95 Y N 4.275 124.707 120.300 0.220 0.000 2.393 95 Y HA 0.720 5.270 4.550 0.001 0.000 0.341 95 Y C -0.034 175.913 175.900 0.079 0.000 0.988 95 Y CA -1.688 56.530 58.100 0.195 0.000 1.078 95 Y CB 1.993 40.581 38.460 0.213 0.000 1.203 95 Y HN 0.443 nan 8.280 nan 0.000 0.453 96 I N 3.808 124.487 120.570 0.183 0.000 2.447 96 I HA 0.332 4.500 4.170 -0.004 0.000 0.287 96 I C -0.829 175.113 176.117 -0.292 0.000 1.023 96 I CA -0.870 60.389 61.300 -0.068 0.000 1.083 96 I CB 1.578 39.493 38.000 -0.141 0.000 1.245 96 I HN 0.456 nan 8.210 nan 0.000 0.434 97 N N 5.202 123.712 118.700 -0.316 0.000 2.438 97 N HA 0.390 5.128 4.740 -0.004 0.000 0.282 97 N C -1.310 173.797 175.510 -0.671 0.000 1.037 97 N CA -0.287 52.512 53.050 -0.419 0.000 0.942 97 N CB 1.054 39.377 38.487 -0.274 0.000 1.136 97 N HN 0.333 nan 8.380 nan 0.000 0.481 98 Y N 1.620 121.668 120.300 -0.419 0.000 2.341 98 Y HA 0.379 4.925 4.550 -0.007 0.000 0.337 98 Y C -0.585 174.987 175.900 -0.547 0.000 1.014 98 Y CA -0.562 57.360 58.100 -0.296 0.000 1.111 98 Y CB 0.956 39.365 38.460 -0.086 0.000 1.194 98 Y HN 0.386 nan 8.280 nan 0.000 0.462 99 Y N 1.331 121.642 120.300 0.017 0.000 2.361 99 Y HA 0.268 4.818 4.550 -0.001 0.000 0.337 99 Y C -0.491 175.452 175.900 0.070 0.000 0.965 99 Y CA -1.384 56.705 58.100 -0.019 0.000 1.091 99 Y CB 1.475 39.815 38.460 -0.199 0.000 1.182 99 Y HN 0.485 nan 8.280 nan 0.000 0.450 100 D N 4.097 124.621 120.400 0.207 0.000 2.347 100 D HA 0.253 4.891 4.640 -0.004 0.000 0.235 100 D C -0.638 175.763 176.300 0.168 0.000 1.149 100 D CA -0.205 53.891 54.000 0.160 0.000 0.850 100 D CB 0.683 41.545 40.800 0.103 0.000 1.061 100 D HN 0.337 nan 8.370 nan 0.000 0.487 101 M N 2.614 122.316 119.600 0.169 0.000 2.277 101 M HA 0.226 4.704 4.480 -0.004 0.000 0.350 101 M C 0.452 176.820 176.300 0.113 0.000 1.180 101 M CA -0.585 54.809 55.300 0.156 0.000 1.103 101 M CB 0.936 33.642 32.600 0.177 0.000 1.577 101 M HN 0.315 nan 8.290 nan 0.000 0.459 102 N N 1.093 119.856 118.700 0.105 0.000 2.488 102 N HA 0.245 4.983 4.740 -0.004 0.000 0.274 102 N C 0.609 176.187 175.510 0.112 0.000 1.111 102 N CA 0.124 53.228 53.050 0.089 0.000 0.974 102 N CB 1.586 40.119 38.487 0.077 0.000 1.089 102 N HN 0.749 nan 8.380 nan 0.000 0.465 103 A N 3.958 126.846 122.820 0.113 0.000 1.986 103 A HA -0.179 4.139 4.320 -0.004 0.000 0.220 103 A C 1.997 179.699 177.584 0.197 0.000 1.171 103 A CA 2.075 54.223 52.037 0.184 0.000 0.640 103 A CB -0.667 18.428 19.000 0.157 0.000 0.811 103 A HN 0.797 nan 8.150 nan 0.000 0.451 104 A N -0.634 122.263 122.820 0.127 0.000 2.121 104 A HA -0.076 4.242 4.320 -0.004 0.000 0.218 104 A C 1.491 179.126 177.584 0.084 0.000 1.154 104 A CA 1.380 53.475 52.037 0.096 0.000 0.679 104 A CB -0.330 18.712 19.000 0.070 0.000 0.795 104 A HN 0.493 nan 8.150 nan 0.000 0.458 105 N N -0.534 118.224 118.700 0.098 0.000 2.235 105 N HA 0.187 4.924 4.740 -0.004 0.000 0.209 105 N C -0.820 174.747 175.510 0.094 0.000 1.122 105 N CA 0.289 53.388 53.050 0.081 0.000 0.845 105 N CB 1.004 39.537 38.487 0.077 0.000 1.004 105 N HN 0.144 nan 8.380 nan 0.000 0.499 106 V N 0.278 120.273 119.914 0.135 0.000 2.407 106 V HA 0.610 4.728 4.120 -0.004 0.000 0.291 106 V C 0.541 176.660 176.094 0.043 0.000 1.018 106 V CA -1.101 61.293 62.300 0.156 0.000 0.842 106 V CB 1.425 33.462 31.823 0.356 0.000 0.996 106 V HN 0.089 nan 8.190 nan 0.000 0.426 107 G N 3.241 112.042 108.800 0.002 0.000 2.367 107 G HA2 0.563 4.521 3.960 -0.004 0.000 0.314 107 G HA3 0.563 4.521 3.960 -0.004 0.000 0.314 107 G C -1.615 173.260 174.900 -0.041 0.000 1.130 107 G CA -0.395 44.669 45.100 -0.061 0.000 0.864 107 G HN 0.767 nan 8.290 nan 0.000 0.486 108 W N 2.398 123.470 121.300 -0.380 0.000 3.573 108 W HA 0.425 5.083 4.660 -0.003 0.000 0.306 108 W C 0.066 176.436 176.519 -0.249 0.000 1.227 108 W CA -0.883 56.253 57.345 -0.348 0.000 1.212 108 W CB 0.737 29.845 29.460 -0.587 0.000 1.331 108 W HN 0.779 nan 8.180 nan 0.000 0.524 109 N N 3.915 121.964 118.700 -1.084 0.000 2.725 109 N HA -0.235 4.503 4.740 -0.004 0.000 0.251 109 N C 0.976 176.174 175.510 -0.519 0.000 1.031 109 N CA 1.721 54.147 53.050 -1.040 0.000 0.720 109 N CB -0.950 36.465 38.487 -1.786 0.000 0.930 109 N HN 1.686 nan 8.380 nan 0.000 0.543 110 G N -1.742 106.859 108.800 -0.332 0.000 2.212 110 G HA2 -0.330 3.627 3.960 -0.004 0.000 0.266 110 G HA3 -0.330 3.627 3.960 -0.004 0.000 0.266 110 G C 0.065 174.871 174.900 -0.157 0.000 0.978 110 G CA 1.078 46.053 45.100 -0.208 0.000 0.632 110 G HN 0.840 nan 8.290 nan 0.000 0.537 111 S N -1.468 114.129 115.700 -0.171 0.000 2.998 111 S HA 0.860 5.328 4.470 -0.004 0.000 0.323 111 S C 0.206 174.741 174.600 -0.109 0.000 1.141 111 S CA 0.916 59.052 58.200 -0.107 0.000 0.873 111 S CB 1.263 64.416 63.200 -0.078 0.000 1.315 111 S HN 1.257 nan 8.310 nan 0.000 0.637 112 T N -0.366 114.148 114.554 -0.067 0.000 2.940 112 T HA 0.603 4.951 4.350 -0.004 0.000 0.288 112 T C 0.178 174.855 174.700 -0.037 0.000 1.045 112 T CA -0.458 61.602 62.100 -0.067 0.000 1.018 112 T CB 0.561 69.435 68.868 0.010 0.000 1.151 112 T HN 0.339 nan 8.240 nan 0.000 0.529 113 F N 1.110 121.138 119.950 0.130 0.000 2.604 113 F HA 0.346 4.870 4.527 -0.004 0.000 0.298 113 F C 2.059 177.907 175.800 0.080 0.000 1.131 113 F CA -0.171 57.900 58.000 0.118 0.000 1.457 113 F CB -1.100 37.949 39.000 0.082 0.000 1.095 113 F HN 0.827 nan 8.300 nan 0.000 0.574 114 A N 0.000 122.951 122.820 0.218 0.000 2.254 114 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 114 A CA 0.000 52.122 52.037 0.142 0.000 0.836 114 A CB 0.000 19.058 19.000 0.097 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486