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 3e4u_1_D DATA FIRST_RESID 7 DATA SEQUENCE SCIQFTRHAS DVLLNLNRLR SRDILTDVVI VVSXEQFRAH KTVLMACSGL DATA SEQUENCE FYSIFTDQLK CNLSVINLXX EINPEGFCIL LDFMYTSRLN LREGNIMAVM DATA SEQUENCE ATAMYLQMEH VVDTCRKFIK A 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.597 174.600 -0.006 0.000 1.055 7 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 7 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 8 C N 1.724 121.021 119.300 -0.005 0.000 2.668 8 C HA 0.912 5.372 4.460 -0.001 0.000 0.355 8 C C -0.085 174.901 174.990 -0.008 0.000 1.277 8 C CA -1.108 57.911 59.018 0.002 0.000 1.787 8 C CB 0.832 28.578 27.740 0.011 0.000 2.233 8 C HN 0.726 nan 8.230 nan 0.000 0.495 9 I N 1.621 122.194 120.570 0.003 0.000 2.355 9 I HA 0.369 4.538 4.170 -0.001 0.000 0.288 9 I C -0.268 175.844 176.117 -0.008 0.000 0.999 9 I CA -0.059 61.215 61.300 -0.043 0.000 1.163 9 I CB 0.993 38.948 38.000 -0.075 0.000 1.316 9 I HN 0.914 nan 8.210 nan 0.000 0.454 10 Q N 6.323 126.087 119.800 -0.060 0.000 2.257 10 Q HA 0.382 4.721 4.340 -0.001 0.000 0.255 10 Q C -1.614 174.338 176.000 -0.081 0.000 0.920 10 Q CA -0.644 55.169 55.803 0.017 0.000 0.927 10 Q CB 1.292 30.036 28.738 0.009 0.000 1.229 10 Q HN 0.646 nan 8.270 nan 0.000 0.433 11 F N 2.230 122.176 119.950 -0.007 0.000 2.350 11 F HA 0.134 4.661 4.527 -0.001 0.000 0.365 11 F C 1.536 177.362 175.800 0.044 0.000 1.122 11 F CA -0.468 57.543 58.000 0.019 0.000 1.139 11 F CB 1.269 40.285 39.000 0.026 0.000 1.220 11 F HN 0.664 nan 8.300 nan 0.000 0.499 12 T N -1.147 113.472 114.554 0.109 0.000 2.962 12 T HA -0.176 4.173 4.350 -0.001 0.000 0.270 12 T C 1.884 176.640 174.700 0.093 0.000 1.088 12 T CA 0.996 63.142 62.100 0.077 0.000 1.127 12 T CB -0.120 68.761 68.868 0.023 0.000 0.883 12 T HN 0.574 nan 8.240 nan 0.000 0.493 13 R N -0.096 120.487 120.500 0.140 0.000 2.265 13 R HA 0.105 4.444 4.340 -0.001 0.000 0.194 13 R C 2.378 178.748 176.300 0.116 0.000 0.931 13 R CA 0.059 56.224 56.100 0.110 0.000 1.032 13 R CB -0.354 30.012 30.300 0.109 0.000 0.980 13 R HN 0.593 nan 8.270 nan 0.000 0.497 14 H N 0.105 119.232 119.070 0.096 0.000 2.456 14 H HA -0.039 4.516 4.556 -0.001 0.000 0.296 14 H C 1.375 176.697 175.328 -0.010 0.000 1.079 14 H CA 1.468 57.531 56.048 0.025 0.000 1.322 14 H CB 0.348 30.106 29.762 -0.006 0.000 1.388 14 H HN 0.369 nan 8.280 nan 0.000 0.538 15 A N 0.308 123.077 122.820 -0.085 0.000 1.855 15 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 15 A C 2.725 180.215 177.584 -0.157 0.000 1.191 15 A CA 1.610 53.561 52.037 -0.143 0.000 0.613 15 A CB -0.753 18.214 19.000 -0.055 0.000 0.829 15 A HN 0.450 nan 8.150 nan 0.000 0.442 16 S N 0.333 115.977 115.700 -0.093 0.000 2.399 16 S HA -0.133 4.337 4.470 -0.001 0.000 0.231 16 S C 1.468 176.014 174.600 -0.090 0.000 1.022 16 S CA 1.373 59.526 58.200 -0.080 0.000 0.983 16 S CB -0.399 62.778 63.200 -0.040 0.000 0.803 16 S HN 0.613 nan 8.310 nan 0.000 0.480 17 D N 1.046 121.380 120.400 -0.111 0.000 2.149 17 D HA -0.015 4.624 4.640 -0.001 0.000 0.201 17 D C 2.002 178.207 176.300 -0.159 0.000 0.972 17 D CA 0.617 54.550 54.000 -0.111 0.000 0.835 17 D CB -0.478 40.268 40.800 -0.090 0.000 0.966 17 D HN 0.224 nan 8.370 nan 0.000 0.476 18 V N 1.037 120.793 119.914 -0.263 0.000 2.358 18 V HA -0.179 3.941 4.120 -0.001 0.000 0.246 18 V C 2.413 178.415 176.094 -0.154 0.000 1.047 18 V CA 0.891 63.046 62.300 -0.242 0.000 1.035 18 V CB -0.335 31.290 31.823 -0.329 0.000 0.658 18 V HN 0.109 nan 8.190 nan 0.000 0.452 19 L N -0.452 120.683 121.223 -0.147 0.000 2.017 19 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 19 L C 2.136 178.975 176.870 -0.051 0.000 1.073 19 L CA 1.905 56.673 54.840 -0.120 0.000 0.745 19 L CB -0.630 41.346 42.059 -0.137 0.000 0.894 19 L HN 0.174 nan 8.230 nan 0.000 0.432 20 L N -0.281 120.915 121.223 -0.046 0.000 2.191 20 L HA -0.167 4.173 4.340 -0.001 0.000 0.212 20 L C 2.160 179.032 176.870 0.004 0.000 1.103 20 L CA 1.278 56.111 54.840 -0.011 0.000 0.769 20 L CB -1.323 40.724 42.059 -0.020 0.000 0.908 20 L HN 0.342 nan 8.230 nan 0.000 0.438 21 N N -1.085 117.605 118.700 -0.017 0.000 2.368 21 N HA 0.025 4.764 4.740 -0.001 0.000 0.176 21 N C 1.886 177.408 175.510 0.019 0.000 1.021 21 N CA 0.573 53.618 53.050 -0.008 0.000 0.888 21 N CB -0.059 38.407 38.487 -0.035 0.000 0.995 21 N HN 0.220 nan 8.380 nan 0.000 0.437 22 L N 0.619 121.852 121.223 0.017 0.000 2.042 22 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 22 L C 1.986 179.035 176.870 0.299 0.000 1.076 22 L CA 1.089 55.979 54.840 0.084 0.000 0.749 22 L CB -0.454 41.595 42.059 -0.016 0.000 0.893 22 L HN 0.163 nan 8.230 nan 0.000 0.432 23 N N 0.219 119.098 118.700 0.299 0.000 2.149 23 N HA -0.179 4.560 4.740 -0.001 0.000 0.188 23 N C 1.901 177.465 175.510 0.089 0.000 1.019 23 N CA 1.316 54.507 53.050 0.235 0.000 0.857 23 N CB 0.037 38.624 38.487 0.166 0.000 0.997 23 N HN 0.168 nan 8.380 nan 0.000 0.426 24 R N -0.076 120.466 120.500 0.070 0.000 2.081 24 R HA -0.039 4.300 4.340 -0.001 0.000 0.235 24 R C 2.205 178.538 176.300 0.056 0.000 1.131 24 R CA 0.963 57.087 56.100 0.041 0.000 0.960 24 R CB -0.504 29.811 30.300 0.024 0.000 0.856 24 R HN 0.287 nan 8.270 nan 0.000 0.436 25 L N 0.319 121.597 121.223 0.091 0.000 1.990 25 L HA -0.247 4.093 4.340 -0.001 0.000 0.213 25 L C 2.848 179.827 176.870 0.181 0.000 1.072 25 L CA 1.635 56.557 54.840 0.136 0.000 0.755 25 L CB -0.531 41.604 42.059 0.126 0.000 0.889 25 L HN 0.210 nan 8.230 nan 0.000 0.432 26 R N -0.053 120.567 120.500 0.199 0.000 2.083 26 R HA -0.171 4.168 4.340 -0.001 0.000 0.237 26 R C 2.422 178.672 176.300 -0.083 0.000 1.137 26 R CA 2.038 58.098 56.100 -0.067 0.000 0.951 26 R CB -0.158 29.884 30.300 -0.430 0.000 0.851 26 R HN 0.228 nan 8.270 nan 0.000 0.434 27 S N 0.127 115.797 115.700 -0.050 0.000 2.399 27 S HA -0.047 4.422 4.470 -0.001 0.000 0.231 27 S C 1.517 176.106 174.600 -0.018 0.000 1.022 27 S CA 1.048 59.225 58.200 -0.038 0.000 0.983 27 S CB -0.081 63.106 63.200 -0.021 0.000 0.803 27 S HN 0.383 nan 8.310 nan 0.000 0.480 28 R N 0.712 121.212 120.500 -0.000 0.000 2.359 28 R HA 0.093 4.433 4.340 -0.001 0.000 0.231 28 R C -0.589 175.715 176.300 0.006 0.000 0.913 28 R CA 0.322 56.425 56.100 0.004 0.000 1.075 28 R CB 0.083 30.390 30.300 0.012 0.000 1.087 28 R HN 0.165 nan 8.270 nan 0.000 0.515 29 D N -0.245 120.154 120.400 -0.002 0.000 3.090 29 D HA -0.171 4.468 4.640 -0.001 0.000 0.215 29 D C -0.450 175.861 176.300 0.018 0.000 1.140 29 D CA 1.057 55.049 54.000 -0.012 0.000 0.937 29 D CB -1.660 39.129 40.800 -0.018 0.000 1.108 29 D HN 0.291 nan 8.370 nan 0.000 0.420 30 I N 0.530 121.138 120.570 0.062 0.000 2.331 30 I HA 0.251 4.420 4.170 -0.001 0.000 0.292 30 I C 1.648 177.863 176.117 0.163 0.000 0.998 30 I CA -0.590 60.758 61.300 0.080 0.000 1.267 30 I CB 1.070 39.103 38.000 0.055 0.000 1.386 30 I HN 0.000 nan 8.210 nan 0.000 0.476 31 L N 3.330 124.625 121.223 0.119 0.000 4.937 31 L HA -0.199 4.141 4.340 -0.001 0.000 0.422 31 L C 0.712 177.733 176.870 0.251 0.000 1.059 31 L CA 0.501 55.423 54.840 0.137 0.000 1.111 31 L CB -1.921 40.178 42.059 0.066 0.000 2.033 31 L HN 0.896 nan 8.230 nan 0.000 0.708 32 T N -2.230 112.432 114.554 0.181 0.000 2.946 32 T HA 0.270 4.620 4.350 -0.001 0.000 0.311 32 T C 0.701 175.416 174.700 0.024 0.000 1.063 32 T CA 0.356 62.449 62.100 -0.012 0.000 1.139 32 T CB 1.081 69.852 68.868 -0.161 0.000 0.994 32 T HN 0.371 nan 8.240 nan 0.000 0.547 33 D N -0.014 120.386 120.400 -0.000 0.000 2.556 33 D HA 0.312 4.951 4.640 -0.001 0.000 0.237 33 D C -0.205 176.081 176.300 -0.024 0.000 1.296 33 D CA -0.391 53.606 54.000 -0.006 0.000 0.807 33 D CB 0.059 40.857 40.800 -0.003 0.000 1.084 33 D HN 0.532 nan 8.370 nan 0.000 0.510 34 V N 0.314 120.208 119.914 -0.035 0.000 2.891 34 V HA 0.470 4.589 4.120 -0.001 0.000 0.304 34 V C -1.533 174.574 176.094 0.022 0.000 1.171 34 V CA -0.802 61.503 62.300 0.008 0.000 0.943 34 V CB 2.356 34.174 31.823 -0.008 0.000 1.037 34 V HN -0.051 nan 8.190 nan 0.000 0.427 35 V N 7.116 127.062 119.914 0.053 0.000 2.394 35 V HA 0.525 4.645 4.120 -0.001 0.000 0.282 35 V C -0.116 176.038 176.094 0.100 0.000 1.031 35 V CA -0.585 61.746 62.300 0.053 0.000 0.881 35 V CB 1.590 33.427 31.823 0.024 0.000 0.982 35 V HN 0.623 nan 8.190 nan 0.000 0.451 36 I N 5.649 126.291 120.570 0.120 0.000 2.321 36 I HA 0.332 4.501 4.170 -0.001 0.000 0.291 36 I C -0.097 176.050 176.117 0.050 0.000 0.998 36 I CA -0.376 61.002 61.300 0.130 0.000 1.227 36 I CB 1.556 39.657 38.000 0.167 0.000 1.368 36 I HN 0.245 nan 8.210 nan 0.000 0.466 37 V N 7.638 127.567 119.914 0.024 0.000 2.294 37 V HA 0.295 4.415 4.120 -0.001 0.000 0.272 37 V C 0.142 176.215 176.094 -0.034 0.000 1.027 37 V CA -0.595 61.697 62.300 -0.013 0.000 0.823 37 V CB 1.671 33.492 31.823 -0.003 0.000 1.030 37 V HN 0.431 nan 8.190 nan 0.000 0.457 38 V N 4.377 124.262 119.914 -0.048 0.000 2.304 38 V HA 0.605 4.724 4.120 -0.001 0.000 0.278 38 V C 0.375 176.468 176.094 -0.001 0.000 1.018 38 V CA 0.120 62.386 62.300 -0.058 0.000 0.814 38 V CB 0.674 32.410 31.823 -0.147 0.000 1.021 38 V HN 1.100 nan 8.190 nan 0.000 0.440 42 Q N 1.360 120.941 119.800 -0.364 0.000 2.194 42 Q HA 0.610 4.950 4.340 -0.001 0.000 0.245 42 Q C -0.841 174.773 176.000 -0.645 0.000 0.993 42 Q CA -0.713 54.900 55.803 -0.317 0.000 0.930 42 Q CB 1.600 30.229 28.738 -0.182 0.000 1.238 42 Q HN 0.377 nan 8.270 nan 0.000 0.486 43 F N 0.228 120.159 119.950 -0.031 0.000 2.787 43 F HA 0.340 4.866 4.527 -0.000 0.000 0.340 43 F C -0.347 175.451 175.800 -0.004 0.000 1.232 43 F CA -0.711 57.300 58.000 0.018 0.000 1.051 43 F CB 1.605 40.687 39.000 0.138 0.000 1.330 43 F HN 0.171 nan 8.300 nan 0.000 0.522 44 R N 2.327 122.883 120.500 0.093 0.000 2.357 44 R HA 0.869 5.208 4.340 -0.001 0.000 0.296 44 R C -0.266 175.978 176.300 -0.092 0.000 1.052 44 R CA -0.366 55.726 56.100 -0.014 0.000 0.988 44 R CB 1.443 31.704 30.300 -0.064 0.000 1.025 44 R HN 0.743 nan 8.270 nan 0.000 0.469 45 A N 1.703 124.426 122.820 -0.162 0.000 2.506 45 A HA 0.434 4.754 4.320 -0.001 0.000 0.305 45 A C -1.563 175.804 177.584 -0.361 0.000 1.166 45 A CA -0.865 51.003 52.037 -0.281 0.000 0.638 45 A CB 1.170 20.142 19.000 -0.047 0.000 1.336 45 A HN 0.689 nan 8.150 nan 0.000 0.493 46 H N 0.754 119.880 119.070 0.092 0.000 2.457 46 H HA 0.368 4.923 4.556 -0.001 0.000 0.335 46 H C 0.327 175.566 175.328 -0.148 0.000 1.115 46 H CA -0.420 55.622 56.048 -0.010 0.000 1.219 46 H CB 1.770 31.559 29.762 0.044 0.000 1.471 46 H HN 0.697 nan 8.280 nan 0.000 0.491 47 K N 0.970 121.263 120.400 -0.179 0.000 2.026 47 K HA -0.143 4.176 4.320 -0.001 0.000 0.208 47 K C 1.942 178.350 176.600 -0.321 0.000 1.048 47 K CA 2.036 58.006 56.287 -0.528 0.000 0.929 47 K CB -0.092 31.989 32.500 -0.698 0.000 0.713 47 K HN 0.685 nan 8.250 nan 0.000 0.439 48 T N -0.444 114.018 114.554 -0.154 0.000 2.685 48 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 48 T C 2.078 176.738 174.700 -0.066 0.000 1.034 48 T CA 1.676 63.728 62.100 -0.081 0.000 1.149 48 T CB -0.771 68.056 68.868 -0.069 0.000 0.860 48 T HN -0.056 nan 8.240 nan 0.000 0.449 49 V N 1.993 121.854 119.914 -0.088 0.000 2.323 49 V HA -0.030 4.089 4.120 -0.001 0.000 0.244 49 V C 2.846 178.879 176.094 -0.103 0.000 1.041 49 V CA 1.470 63.668 62.300 -0.170 0.000 1.025 49 V CB -0.843 30.744 31.823 -0.394 0.000 0.656 49 V HN 0.464 nan 8.190 nan 0.000 0.451 50 L N -0.772 120.405 121.223 -0.076 0.000 2.043 50 L HA -0.285 4.054 4.340 -0.001 0.000 0.212 50 L C 2.558 179.542 176.870 0.189 0.000 1.075 50 L CA 2.017 56.849 54.840 -0.014 0.000 0.752 50 L CB -0.681 41.225 42.059 -0.254 0.000 0.891 50 L HN 0.342 nan 8.230 nan 0.000 0.432 51 M N -0.557 119.162 119.600 0.199 0.000 2.229 51 M HA -0.106 4.373 4.480 -0.001 0.000 0.264 51 M C 2.388 178.854 176.300 0.277 0.000 1.063 51 M CA 1.614 57.125 55.300 0.351 0.000 1.114 51 M CB -0.451 32.351 32.600 0.337 0.000 1.387 51 M HN 0.278 nan 8.290 nan 0.000 0.420 52 A N -0.953 121.946 122.820 0.131 0.000 2.066 52 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 52 A C 2.031 179.644 177.584 0.050 0.000 1.157 52 A CA 1.022 53.094 52.037 0.059 0.000 0.670 52 A CB -0.665 18.329 19.000 -0.010 0.000 0.804 52 A HN 0.610 nan 8.150 nan 0.000 0.453 53 C N -1.316 118.032 119.300 0.078 0.000 2.865 53 C HA 0.438 4.897 4.460 -0.001 0.000 0.280 53 C C 1.149 176.228 174.990 0.149 0.000 1.255 53 C CA 0.433 59.510 59.018 0.099 0.000 1.705 53 C CB -0.547 27.236 27.740 0.072 0.000 2.080 53 C HN 0.488 nan 8.230 nan 0.000 0.591 54 S N -0.330 115.483 115.700 0.188 0.000 2.668 54 S HA 0.501 4.970 4.470 -0.001 0.000 0.277 54 S C 0.672 175.387 174.600 0.190 0.000 1.170 54 S CA 0.366 58.682 58.200 0.195 0.000 0.994 54 S CB 1.090 64.487 63.200 0.328 0.000 1.051 54 S HN 0.379 nan 8.310 nan 0.000 0.484 55 G N 3.275 112.125 108.800 0.083 0.000 2.443 55 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.219 55 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.219 55 G C 1.146 176.093 174.900 0.078 0.000 1.131 55 G CA 1.008 46.155 45.100 0.078 0.000 0.775 55 G HN 0.693 nan 8.290 nan 0.000 0.547 56 L N -0.416 120.780 121.223 -0.045 0.000 1.988 56 L HA 0.228 4.567 4.340 -0.001 0.000 0.207 56 L C 2.553 179.359 176.870 -0.106 0.000 1.071 56 L CA 1.617 56.343 54.840 -0.190 0.000 0.744 56 L CB -0.735 41.043 42.059 -0.468 0.000 0.893 56 L HN 0.213 nan 8.230 nan 0.000 0.433 57 F N -1.538 118.446 119.950 0.057 0.000 2.161 57 F HA -0.300 4.226 4.527 -0.001 0.000 0.300 57 F C 2.419 178.354 175.800 0.225 0.000 1.089 57 F CA 1.822 59.905 58.000 0.138 0.000 1.282 57 F CB -0.566 38.654 39.000 0.367 0.000 1.010 57 F HN 0.219 nan 8.300 nan 0.000 0.485 58 Y N 0.412 120.891 120.300 0.298 0.000 2.165 58 Y HA -0.334 4.215 4.550 -0.001 0.000 0.286 58 Y C 2.729 178.700 175.900 0.118 0.000 1.155 58 Y CA 1.728 59.955 58.100 0.211 0.000 1.164 58 Y CB -0.622 37.915 38.460 0.128 0.000 0.978 58 Y HN 0.065 nan 8.280 nan 0.000 0.513 59 S N -0.282 115.492 115.700 0.123 0.000 2.387 59 S HA -0.150 4.320 4.470 -0.001 0.000 0.226 59 S C 1.977 176.503 174.600 -0.123 0.000 1.026 59 S CA 1.364 59.565 58.200 0.001 0.000 0.972 59 S CB -0.680 62.532 63.200 0.020 0.000 0.814 59 S HN 0.525 nan 8.310 nan 0.000 0.477 60 I N 0.193 120.646 120.570 -0.195 0.000 2.142 60 I HA -0.120 4.049 4.170 -0.001 0.000 0.240 60 I C 1.865 177.759 176.117 -0.373 0.000 1.078 60 I CA 1.612 62.698 61.300 -0.357 0.000 1.343 60 I CB -0.393 37.244 38.000 -0.605 0.000 1.046 60 I HN 0.302 nan 8.210 nan 0.000 0.405 61 F N 0.243 120.181 119.950 -0.019 0.000 2.558 61 F HA -0.087 4.439 4.527 -0.002 0.000 0.298 61 F C 2.370 178.092 175.800 -0.130 0.000 1.119 61 F CA 0.951 58.922 58.000 -0.049 0.000 1.451 61 F CB -0.462 38.525 39.000 -0.021 0.000 1.091 61 F HN 0.123 nan 8.300 nan 0.000 0.563 62 T N -3.727 110.755 114.554 -0.119 0.000 3.163 62 T HA 0.021 4.370 4.350 -0.001 0.000 0.252 62 T C 0.168 174.820 174.700 -0.080 0.000 1.056 62 T CA -0.266 61.742 62.100 -0.154 0.000 0.947 62 T CB -0.315 68.351 68.868 -0.337 0.000 1.016 62 T HN -0.051 nan 8.240 nan 0.000 0.554 63 D N 1.639 122.001 120.400 -0.063 0.000 2.412 63 D HA 0.162 4.801 4.640 -0.001 0.000 0.224 63 D C 1.092 177.381 176.300 -0.019 0.000 1.093 63 D CA -0.404 53.571 54.000 -0.043 0.000 0.850 63 D CB 1.301 42.064 40.800 -0.062 0.000 1.046 63 D HN 0.095 nan 8.370 nan 0.000 0.507 64 Q N 2.847 122.643 119.800 -0.007 0.000 2.368 64 Q HA -0.140 4.199 4.340 -0.001 0.000 0.210 64 Q C 1.828 177.831 176.000 0.004 0.000 0.982 64 Q CA 0.473 56.278 55.803 0.005 0.000 0.884 64 Q CB 0.255 28.997 28.738 0.006 0.000 0.933 64 Q HN 0.607 nan 8.270 nan 0.000 0.460 65 L N 1.279 122.499 121.223 -0.004 0.000 2.275 65 L HA -0.141 4.198 4.340 -0.001 0.000 0.215 65 L C 1.304 178.172 176.870 -0.003 0.000 1.119 65 L CA 1.386 56.224 54.840 -0.004 0.000 0.790 65 L CB 0.150 42.204 42.059 -0.009 0.000 0.919 65 L HN 0.168 nan 8.230 nan 0.000 0.443 66 K N -3.370 117.025 120.400 -0.008 0.000 2.625 66 K HA 0.093 4.412 4.320 -0.001 0.000 0.190 66 K C 1.239 177.851 176.600 0.021 0.000 1.174 66 K CA 0.299 56.583 56.287 -0.005 0.000 1.103 66 K CB -0.767 31.709 32.500 -0.040 0.000 0.900 66 K HN 0.095 nan 8.250 nan 0.000 0.540 67 C N 1.083 120.408 119.300 0.042 0.000 2.476 67 C HA 0.095 4.554 4.460 -0.001 0.000 0.278 67 C C 1.663 176.746 174.990 0.156 0.000 1.274 67 C CA 0.783 59.860 59.018 0.099 0.000 1.713 67 C CB -0.759 27.017 27.740 0.060 0.000 2.039 67 C HN 0.589 nan 8.230 nan 0.000 0.484 68 N N 0.785 119.544 118.700 0.099 0.000 2.398 68 N HA 0.162 4.901 4.740 -0.001 0.000 0.188 68 N C 0.126 175.694 175.510 0.098 0.000 1.122 68 N CA 0.122 53.226 53.050 0.089 0.000 0.866 68 N CB -0.176 38.344 38.487 0.053 0.000 0.970 68 N HN 0.556 nan 8.380 nan 0.000 0.462 69 L N 1.266 122.557 121.223 0.113 0.000 2.525 69 L HA -0.054 4.285 4.340 -0.001 0.000 0.278 69 L C 1.724 178.683 176.870 0.149 0.000 1.218 69 L CA -0.024 54.881 54.840 0.109 0.000 0.878 69 L CB 0.696 42.812 42.059 0.094 0.000 1.127 69 L HN 0.098 nan 8.230 nan 0.000 0.492 70 S N 1.285 117.048 115.700 0.105 0.000 2.524 70 S HA 0.119 4.588 4.470 -0.001 0.000 0.216 70 S C 0.315 174.982 174.600 0.110 0.000 0.987 70 S CA -0.403 57.856 58.200 0.099 0.000 0.909 70 S CB 0.267 63.501 63.200 0.056 0.000 0.781 70 S HN 0.279 nan 8.310 nan 0.000 0.521 71 V N 3.456 123.433 119.914 0.105 0.000 2.417 71 V HA 0.534 4.653 4.120 -0.001 0.000 0.291 71 V C -0.819 175.345 176.094 0.116 0.000 1.024 71 V CA -0.864 61.493 62.300 0.096 0.000 0.861 71 V CB 1.452 33.309 31.823 0.057 0.000 0.985 71 V HN 0.353 nan 8.190 nan 0.000 0.436 72 I N 4.063 124.721 120.570 0.146 0.000 2.410 72 I HA 0.406 4.575 4.170 -0.001 0.000 0.286 72 I C -0.188 175.995 176.117 0.110 0.000 1.009 72 I CA -0.817 60.566 61.300 0.139 0.000 1.111 72 I CB 1.507 39.648 38.000 0.234 0.000 1.262 72 I HN 0.573 nan 8.210 nan 0.000 0.443 73 N N 6.949 125.688 118.700 0.064 0.000 2.408 73 N HA 0.391 5.130 4.740 -0.001 0.000 0.257 73 N C 0.037 175.576 175.510 0.047 0.000 1.064 73 N CA -0.403 52.671 53.050 0.041 0.000 0.952 73 N CB 2.177 40.676 38.487 0.021 0.000 1.093 73 N HN 0.455 nan 8.380 nan 0.000 0.490 78 I N 1.443 121.987 120.570 -0.044 0.000 2.608 78 I HA 0.231 4.400 4.170 -0.001 0.000 0.295 78 I C 0.096 176.241 176.117 0.047 0.000 1.049 78 I CA -0.959 60.346 61.300 0.007 0.000 1.063 78 I CB 1.596 39.646 38.000 0.083 0.000 1.248 78 I HN 0.503 nan 8.210 nan 0.000 0.424 79 N N 5.629 124.368 118.700 0.064 0.000 2.454 79 N HA 0.132 4.872 4.740 -0.001 0.000 0.260 79 N C -2.321 173.278 175.510 0.149 0.000 1.218 79 N CA -0.741 52.360 53.050 0.085 0.000 0.904 79 N CB 0.415 38.944 38.487 0.069 0.000 1.065 79 N HN 0.297 nan 8.380 nan 0.000 0.462 80 P HA -0.200 nan 4.420 nan 0.000 0.214 80 P C 1.120 178.585 177.300 0.274 0.000 1.162 80 P CA 0.991 64.267 63.100 0.294 0.000 0.874 80 P CB 0.145 32.012 31.700 0.277 0.000 0.784 81 E N -0.323 119.990 120.200 0.188 0.000 2.097 81 E HA -0.190 4.159 4.350 -0.001 0.000 0.196 81 E C 2.153 178.811 176.600 0.097 0.000 1.000 81 E CA 1.602 58.086 56.400 0.140 0.000 0.804 81 E CB -0.932 28.824 29.700 0.093 0.000 0.740 81 E HN 0.142 nan 8.360 nan 0.000 0.454 82 G N 0.281 109.136 108.800 0.092 0.000 2.440 82 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.218 82 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.218 82 G C 1.369 176.299 174.900 0.051 0.000 1.154 82 G CA 0.728 45.864 45.100 0.059 0.000 0.767 82 G HN 0.360 nan 8.290 nan 0.000 0.552 83 F N 0.678 120.589 119.950 -0.064 0.000 2.102 83 F HA -0.099 4.428 4.527 -0.001 0.000 0.298 83 F C 2.814 178.406 175.800 -0.347 0.000 1.105 83 F CA 1.511 59.405 58.000 -0.176 0.000 1.239 83 F CB -0.558 38.317 39.000 -0.209 0.000 0.991 83 F HN 0.249 nan 8.300 nan 0.000 0.474 84 C N 1.281 120.459 119.300 -0.203 0.000 2.367 84 C HA -0.253 4.206 4.460 -0.001 0.000 0.276 84 C C 2.802 177.716 174.990 -0.127 0.000 1.195 84 C CA 1.750 60.641 59.018 -0.211 0.000 1.756 84 C CB -1.396 26.409 27.740 0.108 0.000 2.046 84 C HN 0.561 nan 8.230 nan 0.000 0.453 85 I N 0.364 120.897 120.570 -0.061 0.000 2.208 85 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 85 I C 2.535 178.628 176.117 -0.041 0.000 1.097 85 I CA 1.704 62.983 61.300 -0.034 0.000 1.363 85 I CB -0.694 37.288 38.000 -0.030 0.000 1.051 85 I HN 0.417 nan 8.210 nan 0.000 0.413 86 L N -0.016 121.136 121.223 -0.118 0.000 2.093 86 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 86 L C 2.552 179.367 176.870 -0.093 0.000 1.085 86 L CA 0.762 55.540 54.840 -0.102 0.000 0.755 86 L CB -0.332 41.606 42.059 -0.201 0.000 0.904 86 L HN 0.262 nan 8.230 nan 0.000 0.435 87 L N -0.273 120.775 121.223 -0.292 0.000 2.141 87 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 87 L C 1.870 178.752 176.870 0.020 0.000 1.094 87 L CA 1.765 56.484 54.840 -0.201 0.000 0.763 87 L CB -0.475 41.401 42.059 -0.304 0.000 0.908 87 L HN 0.169 nan 8.230 nan 0.000 0.437 88 D N -0.964 119.441 120.400 0.009 0.000 2.097 88 D HA -0.221 4.418 4.640 -0.001 0.000 0.197 88 D C 1.940 178.304 176.300 0.107 0.000 0.984 88 D CA 1.503 55.538 54.000 0.059 0.000 0.826 88 D CB -0.386 40.440 40.800 0.043 0.000 0.973 88 D HN 0.369 nan 8.370 nan 0.000 0.460 89 F N 1.266 121.207 119.950 -0.015 0.000 2.063 89 F HA -0.280 4.246 4.527 -0.001 0.000 0.298 89 F C 2.274 178.079 175.800 0.008 0.000 1.109 89 F CA 1.654 59.648 58.000 -0.011 0.000 1.212 89 F CB -0.399 38.579 39.000 -0.036 0.000 0.973 89 F HN -0.119 nan 8.300 nan 0.000 0.480 90 M N -1.401 118.145 119.600 -0.089 0.000 2.108 90 M HA -0.261 4.218 4.480 -0.001 0.000 0.261 90 M C 1.856 177.998 176.300 -0.263 0.000 1.066 90 M CA 1.861 57.035 55.300 -0.211 0.000 1.107 90 M CB -0.732 31.851 32.600 -0.028 0.000 1.356 90 M HN 0.188 nan 8.290 nan 0.000 0.406 91 Y N -0.533 119.670 120.300 -0.162 0.000 2.523 91 Y HA -0.020 4.529 4.550 -0.001 0.000 0.279 91 Y C 2.384 178.208 175.900 -0.127 0.000 1.139 91 Y CA 1.240 59.271 58.100 -0.114 0.000 1.296 91 Y CB 0.023 38.450 38.460 -0.054 0.000 1.045 91 Y HN 0.370 nan 8.280 nan 0.000 0.538 92 T N -7.706 106.820 114.554 -0.047 0.000 2.993 92 T HA 0.189 4.539 4.350 -0.001 0.000 0.260 92 T C 0.965 175.586 174.700 -0.132 0.000 0.939 92 T CA 0.501 62.568 62.100 -0.056 0.000 0.886 92 T CB -0.067 68.803 68.868 0.004 0.000 1.209 92 T HN -0.040 nan 8.240 nan 0.000 0.518 93 S N 0.517 116.031 115.700 -0.309 0.000 2.929 93 S HA -0.157 4.312 4.470 -0.001 0.000 0.271 93 S C 0.163 174.747 174.600 -0.026 0.000 1.295 93 S CA 0.860 58.864 58.200 -0.326 0.000 1.277 93 S CB -1.227 61.867 63.200 -0.176 0.000 1.557 93 S HN 0.803 nan 8.310 nan 0.000 0.666 94 R N 0.273 120.812 120.500 0.064 0.000 2.445 94 R HA 0.660 5.000 4.340 -0.001 0.000 0.308 94 R C -0.658 175.810 176.300 0.279 0.000 0.961 94 R CA -0.682 55.515 56.100 0.162 0.000 0.862 94 R CB 1.292 31.639 30.300 0.077 0.000 1.144 94 R HN 0.170 nan 8.270 nan 0.000 0.447 95 L N 3.244 124.607 121.223 0.232 0.000 2.265 95 L HA 0.307 4.647 4.340 -0.001 0.000 0.289 95 L C -0.739 176.124 176.870 -0.012 0.000 1.033 95 L CA -0.247 54.643 54.840 0.084 0.000 0.814 95 L CB 1.009 43.008 42.059 -0.099 0.000 1.203 95 L HN 0.518 nan 8.230 nan 0.000 0.423 96 N N 7.262 125.950 118.700 -0.019 0.000 2.439 96 N HA 0.234 4.973 4.740 -0.001 0.000 0.243 96 N C -1.088 174.355 175.510 -0.112 0.000 1.088 96 N CA 0.013 53.036 53.050 -0.046 0.000 0.940 96 N CB 0.975 39.454 38.487 -0.012 0.000 1.180 96 N HN 0.571 nan 8.380 nan 0.000 0.505 97 L N 3.669 124.779 121.223 -0.189 0.000 2.337 97 L HA 0.396 4.735 4.340 -0.001 0.000 0.269 97 L C 0.321 176.988 176.870 -0.338 0.000 1.018 97 L CA -0.427 54.206 54.840 -0.345 0.000 0.876 97 L CB 0.724 42.409 42.059 -0.624 0.000 1.236 97 L HN 0.222 nan 8.230 nan 0.000 0.436 98 R N 1.050 121.442 120.500 -0.180 0.000 2.828 98 R HA 0.348 4.687 4.340 -0.001 0.000 0.264 98 R C 0.367 176.650 176.300 -0.028 0.000 1.022 98 R CA -0.888 55.169 56.100 -0.071 0.000 1.021 98 R CB 1.488 31.775 30.300 -0.022 0.000 1.163 98 R HN 0.311 nan 8.270 nan 0.000 0.494 99 E N 0.541 120.774 120.200 0.055 0.000 2.153 99 E HA -0.110 4.240 4.350 -0.001 0.000 0.194 99 E C 1.489 178.114 176.600 0.042 0.000 0.988 99 E CA 1.551 58.000 56.400 0.082 0.000 0.811 99 E CB -0.063 29.694 29.700 0.095 0.000 0.746 99 E HN 0.841 nan 8.360 nan 0.000 0.466 100 G N 0.147 108.963 108.800 0.025 0.000 3.181 100 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.219 100 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.219 100 G C 0.620 175.526 174.900 0.010 0.000 1.182 100 G CA 0.413 45.525 45.100 0.019 0.000 0.791 100 G HN 0.343 nan 8.290 nan 0.000 0.537 101 N N -0.966 117.732 118.700 -0.005 0.000 2.067 101 N HA 0.064 4.803 4.740 -0.001 0.000 0.227 101 N C 1.446 176.939 175.510 -0.028 0.000 1.348 101 N CA -0.306 52.737 53.050 -0.012 0.000 0.879 101 N CB -0.266 38.209 38.487 -0.019 0.000 1.109 101 N HN 0.142 nan 8.380 nan 0.000 0.501 102 I N 0.400 120.949 120.570 -0.035 0.000 2.264 102 I HA -0.234 3.936 4.170 -0.001 0.000 0.248 102 I C 1.401 177.506 176.117 -0.020 0.000 1.111 102 I CA 1.383 62.654 61.300 -0.049 0.000 1.382 102 I CB 0.068 38.059 38.000 -0.015 0.000 1.060 102 I HN 0.064 nan 8.210 nan 0.000 0.418 103 M N 0.601 120.202 119.600 0.001 0.000 2.099 103 M HA -0.080 4.399 4.480 -0.001 0.000 0.262 103 M C 2.581 178.883 176.300 0.003 0.000 1.067 103 M CA 1.877 57.181 55.300 0.007 0.000 1.124 103 M CB -1.904 30.704 32.600 0.013 0.000 1.353 103 M HN 0.398 nan 8.290 nan 0.000 0.410 104 A N 0.329 123.152 122.820 0.005 0.000 1.902 104 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 104 A C 2.478 180.067 177.584 0.009 0.000 1.181 104 A CA 1.987 54.032 52.037 0.014 0.000 0.623 104 A CB -1.023 17.990 19.000 0.021 0.000 0.818 104 A HN 0.299 nan 8.150 nan 0.000 0.443 105 V N -0.209 119.694 119.914 -0.017 0.000 2.244 105 V HA -0.323 3.796 4.120 -0.001 0.000 0.244 105 V C 2.589 178.659 176.094 -0.041 0.000 1.042 105 V CA 2.278 64.552 62.300 -0.043 0.000 1.006 105 V CB -0.869 30.901 31.823 -0.088 0.000 0.641 105 V HN 0.712 nan 8.190 nan 0.000 0.446 106 M N 0.304 119.880 119.600 -0.039 0.000 2.106 106 M HA -0.228 4.251 4.480 -0.001 0.000 0.259 106 M C 2.073 178.370 176.300 -0.005 0.000 1.068 106 M CA 2.409 57.692 55.300 -0.029 0.000 1.100 106 M CB -0.295 32.296 32.600 -0.016 0.000 1.351 106 M HN 0.372 nan 8.290 nan 0.000 0.404 107 A N -0.332 122.493 122.820 0.008 0.000 1.855 107 A HA -0.129 4.191 4.320 -0.001 0.000 0.215 107 A C 2.058 179.676 177.584 0.058 0.000 1.191 107 A CA 2.160 54.213 52.037 0.026 0.000 0.613 107 A CB -1.314 17.696 19.000 0.017 0.000 0.829 107 A HN 0.585 nan 8.150 nan 0.000 0.442 108 T N 0.651 115.243 114.554 0.063 0.000 2.720 108 T HA -0.087 4.262 4.350 -0.001 0.000 0.268 108 T C 2.144 176.905 174.700 0.101 0.000 1.037 108 T CA 1.708 63.878 62.100 0.117 0.000 1.144 108 T CB -0.475 68.461 68.868 0.113 0.000 0.864 108 T HN 0.591 nan 8.240 nan 0.000 0.444 109 A N 1.237 124.073 122.820 0.027 0.000 1.898 109 A HA 0.037 4.356 4.320 -0.001 0.000 0.216 109 A C 2.371 179.954 177.584 -0.001 0.000 1.181 109 A CA 1.305 53.333 52.037 -0.015 0.000 0.620 109 A CB -0.673 18.284 19.000 -0.072 0.000 0.819 109 A HN 0.424 nan 8.150 nan 0.000 0.442 110 M N -2.221 117.391 119.600 0.020 0.000 2.108 110 M HA -0.168 4.311 4.480 -0.001 0.000 0.261 110 M C 2.190 178.527 176.300 0.062 0.000 1.066 110 M CA 1.784 57.101 55.300 0.027 0.000 1.107 110 M CB -0.360 32.263 32.600 0.038 0.000 1.356 110 M HN 0.611 nan 8.290 nan 0.000 0.406 111 Y N 0.592 120.875 120.300 -0.027 0.000 2.373 111 Y HA -0.067 4.482 4.550 -0.001 0.000 0.293 111 Y C 1.648 177.514 175.900 -0.056 0.000 1.129 111 Y CA 1.175 59.255 58.100 -0.035 0.000 1.226 111 Y CB -0.121 38.327 38.460 -0.020 0.000 1.000 111 Y HN 0.127 nan 8.280 nan 0.000 0.549 112 L N 0.165 121.323 121.223 -0.108 0.000 2.591 112 L HA -0.033 4.307 4.340 -0.001 0.000 0.228 112 L C 0.463 177.250 176.870 -0.138 0.000 1.133 112 L CA 0.555 55.291 54.840 -0.173 0.000 0.880 112 L CB -0.342 41.709 42.059 -0.014 0.000 1.033 112 L HN 0.213 nan 8.230 nan 0.000 0.450 113 Q N -0.653 119.075 119.800 -0.120 0.000 2.487 113 Q HA -0.210 4.129 4.340 -0.001 0.000 0.279 113 Q C -0.054 175.905 176.000 -0.069 0.000 1.228 113 Q CA 0.651 56.399 55.803 -0.092 0.000 0.873 113 Q CB -1.908 26.772 28.738 -0.097 0.000 1.260 113 Q HN 0.508 nan 8.270 nan 0.000 0.471 114 M N 0.670 120.236 119.600 -0.057 0.000 2.589 114 M HA 0.110 4.589 4.480 -0.001 0.000 0.340 114 M C 1.322 177.556 176.300 -0.110 0.000 1.308 114 M CA 0.146 55.415 55.300 -0.051 0.000 1.332 114 M CB 0.531 33.121 32.600 -0.016 0.000 1.219 114 M HN 0.208 nan 8.290 nan 0.000 0.467 115 E N 1.238 121.313 120.200 -0.208 0.000 2.031 115 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 115 E C 1.087 177.552 176.600 -0.226 0.000 0.994 115 E CA 1.873 58.112 56.400 -0.268 0.000 0.800 115 E CB 0.214 29.670 29.700 -0.407 0.000 0.752 115 E HN 0.766 nan 8.360 nan 0.000 0.447 116 H N -0.888 118.174 119.070 -0.013 0.000 2.423 116 H HA -0.050 4.505 4.556 -0.001 0.000 0.297 116 H C 2.104 177.394 175.328 -0.064 0.000 1.075 116 H CA 1.056 57.095 56.048 -0.016 0.000 1.342 116 H CB 0.160 29.935 29.762 0.021 0.000 1.395 116 H HN 0.030 nan 8.280 nan 0.000 0.530 117 V N 0.250 120.143 119.914 -0.035 0.000 2.358 117 V HA -0.201 3.918 4.120 -0.001 0.000 0.246 117 V C 2.270 178.298 176.094 -0.110 0.000 1.047 117 V CA 1.319 63.514 62.300 -0.175 0.000 1.035 117 V CB -0.336 31.298 31.823 -0.316 0.000 0.658 117 V HN 0.277 nan 8.190 nan 0.000 0.452 118 V N -0.056 119.812 119.914 -0.077 0.000 2.323 118 V HA -0.204 3.916 4.120 -0.001 0.000 0.244 118 V C 2.259 178.340 176.094 -0.022 0.000 1.041 118 V CA 1.998 64.269 62.300 -0.047 0.000 1.025 118 V CB -0.660 31.138 31.823 -0.042 0.000 0.656 118 V HN 0.560 nan 8.190 nan 0.000 0.451 119 D N -0.003 120.388 120.400 -0.014 0.000 2.149 119 D HA -0.153 4.486 4.640 -0.001 0.000 0.198 119 D C 2.174 178.488 176.300 0.024 0.000 0.990 119 D CA 1.964 55.970 54.000 0.011 0.000 0.839 119 D CB -0.037 40.778 40.800 0.025 0.000 0.948 119 D HN 0.424 nan 8.370 nan 0.000 0.460 120 T N 0.270 114.836 114.554 0.020 0.000 2.732 120 T HA -0.120 4.229 4.350 -0.001 0.000 0.261 120 T C 2.252 176.975 174.700 0.039 0.000 1.040 120 T CA 0.610 62.727 62.100 0.029 0.000 1.145 120 T CB -0.558 68.316 68.868 0.009 0.000 0.866 120 T HN 0.219 nan 8.240 nan 0.000 0.427 121 C N 1.486 120.788 119.300 0.004 0.000 2.398 121 C HA -0.089 4.371 4.460 -0.001 0.000 0.282 121 C C 2.868 177.900 174.990 0.070 0.000 1.275 121 C CA 0.780 59.809 59.018 0.019 0.000 1.797 121 C CB -1.126 26.594 27.740 -0.035 0.000 1.991 121 C HN 0.508 nan 8.230 nan 0.000 0.505 122 R N 0.466 120.995 120.500 0.047 0.000 2.081 122 R HA -0.128 4.212 4.340 -0.001 0.000 0.235 122 R C 2.227 178.564 176.300 0.062 0.000 1.131 122 R CA 1.376 57.505 56.100 0.048 0.000 0.960 122 R CB -0.187 30.130 30.300 0.028 0.000 0.856 122 R HN 0.586 nan 8.270 nan 0.000 0.436 123 K N -0.506 119.936 120.400 0.069 0.000 2.155 123 K HA -0.105 4.215 4.320 -0.001 0.000 0.203 123 K C 1.773 178.416 176.600 0.071 0.000 1.052 123 K CA 1.013 57.334 56.287 0.057 0.000 0.948 123 K CB -0.116 32.415 32.500 0.051 0.000 0.728 123 K HN 0.082 nan 8.250 nan 0.000 0.448 124 F N 1.725 121.670 119.950 -0.008 0.000 2.146 124 F HA -0.136 4.391 4.527 -0.001 0.000 0.298 124 F C 1.920 177.717 175.800 -0.005 0.000 1.096 124 F CA 1.123 59.119 58.000 -0.006 0.000 1.275 124 F CB 0.008 39.002 39.000 -0.010 0.000 1.008 124 F HN -0.104 nan 8.300 nan 0.000 0.480 125 I N 1.200 121.908 120.570 0.230 0.000 2.076 125 I HA -0.385 3.785 4.170 -0.001 0.000 0.237 125 I C 2.496 178.623 176.117 0.017 0.000 1.059 125 I CA 2.105 63.482 61.300 0.129 0.000 1.317 125 I CB -0.618 37.443 38.000 0.101 0.000 1.037 125 I HN 0.160 nan 8.210 nan 0.000 0.398 126 K N 1.333 121.738 120.400 0.009 0.000 2.442 126 K HA -0.029 4.290 4.320 -0.001 0.000 0.199 126 K C 0.838 177.408 176.600 -0.049 0.000 1.044 126 K CA 0.865 57.143 56.287 -0.015 0.000 0.941 126 K CB -0.248 32.249 32.500 -0.005 0.000 0.759 126 K HN 0.261 nan 8.250 nan 0.000 0.472 127 A N 0.000 122.761 122.820 -0.099 0.000 2.254 127 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 127 A CA 0.000 51.952 52.037 -0.142 0.000 0.836 127 A CB 0.000 18.880 19.000 -0.201 0.000 0.831 127 A HN 0.000 nan 8.150 nan 0.000 0.486