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 1e21_1_A DATA FIRST_RESID 7 DATA SEQUENCE AFQRQHMDSD SSPSSSSTYc NQMMRRRNMT QGRcKPVNTF VHEPLVDVQN DATA SEQUENCE VcFQEKVTcK NGQGNcYKSN SSMHITDcRL TNGSRYPNcA YRTSPKERHI DATA SEQUENCE IVAcEGSPYV PVHFDASVE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.611 177.584 0.045 0.000 1.274 7 A CA 0.000 52.057 52.037 0.033 0.000 0.836 7 A CB 0.000 19.020 19.000 0.033 0.000 0.831 8 F N 1.704 121.651 119.950 -0.005 0.000 2.095 8 F HA -0.183 4.355 4.527 0.018 0.000 0.298 8 F C 2.333 178.175 175.800 0.071 0.000 1.104 8 F CA 2.895 60.945 58.000 0.084 0.000 1.232 8 F CB -0.081 38.952 39.000 0.054 0.000 0.987 8 F HN 0.339 nan 8.300 nan 0.000 0.475 9 Q N 0.614 120.532 119.800 0.197 0.000 2.061 9 Q HA -0.245 4.108 4.340 0.020 0.000 0.204 9 Q C 2.445 178.444 176.000 -0.001 0.000 0.984 9 Q CA 2.270 58.142 55.803 0.115 0.000 0.846 9 Q CB -0.435 28.380 28.738 0.128 0.000 0.902 9 Q HN 0.461 nan 8.270 nan 0.000 0.421 10 R N -0.635 119.852 120.500 -0.023 0.000 2.066 10 R HA -0.137 4.215 4.340 0.020 0.000 0.232 10 R C 2.161 178.391 176.300 -0.115 0.000 1.131 10 R CA 1.838 57.912 56.100 -0.043 0.000 0.955 10 R CB -0.063 30.215 30.300 -0.036 0.000 0.851 10 R HN 0.404 nan 8.270 nan 0.000 0.432 11 Q N -1.447 118.168 119.800 -0.309 0.000 2.187 11 Q HA -0.073 4.279 4.340 0.020 0.000 0.199 11 Q C 1.059 176.452 176.000 -1.012 0.000 0.957 11 Q CA 0.892 56.303 55.803 -0.654 0.000 0.857 11 Q CB 0.383 28.594 28.738 -0.879 0.000 0.929 11 Q HN 0.589 nan 8.270 nan 0.000 0.453 12 H N -1.977 116.799 119.070 -0.490 0.000 3.241 12 H HA 0.257 4.826 4.556 0.022 0.000 0.260 12 H C 0.131 175.302 175.328 -0.261 0.000 1.084 12 H CA 0.012 55.695 56.048 -0.609 0.000 1.203 12 H CB 0.879 30.040 29.762 -1.003 0.000 1.524 12 H HN 0.099 nan 8.280 nan 0.000 0.521 13 M N 1.403 120.990 119.600 -0.021 0.000 2.238 13 M HA 0.220 4.712 4.480 0.020 0.000 0.350 13 M C -0.512 175.885 176.300 0.163 0.000 1.138 13 M CA -0.068 55.292 55.300 0.101 0.000 1.040 13 M CB 1.593 34.268 32.600 0.125 0.000 1.639 13 M HN -0.007 nan 8.290 nan 0.000 0.451 14 D N 0.810 121.314 120.400 0.173 0.000 3.118 14 D HA 0.254 4.906 4.640 0.020 0.000 0.259 14 D C 0.406 176.850 176.300 0.240 0.000 1.292 14 D CA 0.042 54.151 54.000 0.182 0.000 0.784 14 D CB 0.633 41.546 40.800 0.189 0.000 1.413 14 D HN 0.442 nan 8.370 nan 0.000 0.583 15 S N 0.062 115.859 115.700 0.161 0.000 2.392 15 S HA -0.160 4.323 4.470 0.020 0.000 0.232 15 S C 1.062 175.729 174.600 0.111 0.000 1.041 15 S CA 1.082 59.368 58.200 0.144 0.000 1.026 15 S CB 0.058 63.320 63.200 0.104 0.000 0.845 15 S HN 0.472 nan 8.310 nan 0.000 0.465 16 D N 0.960 121.403 120.400 0.071 0.000 2.325 16 D HA 0.242 4.894 4.640 0.020 0.000 0.225 16 D C 0.001 176.280 176.300 -0.035 0.000 1.096 16 D CA 0.189 54.200 54.000 0.018 0.000 0.844 16 D CB 0.326 41.133 40.800 0.011 0.000 0.925 16 D HN 0.190 nan 8.370 nan 0.000 0.513 17 S N -0.511 115.151 115.700 -0.063 0.000 2.621 17 S HA 0.490 4.972 4.470 0.020 0.000 0.302 17 S C 0.047 174.311 174.600 -0.561 0.000 1.093 17 S CA -0.581 57.466 58.200 -0.255 0.000 1.017 17 S CB 2.393 65.462 63.200 -0.218 0.000 1.077 17 S HN -0.063 nan 8.310 nan 0.000 0.517 18 S N 2.533 117.883 115.700 -0.582 0.000 2.680 18 S HA 0.304 4.786 4.470 0.020 0.000 0.140 18 S C -2.587 171.730 174.600 -0.471 0.000 1.357 18 S CA -0.952 56.907 58.200 -0.568 0.000 1.201 18 S CB -0.038 62.965 63.200 -0.329 0.000 1.547 18 S HN 0.595 nan 8.310 nan 0.000 0.411 19 P HA 0.422 nan 4.420 nan 0.000 0.272 19 P C -0.285 176.871 177.300 -0.240 0.000 1.240 19 P CA -0.252 62.582 63.100 -0.443 0.000 0.791 19 P CB 0.930 32.181 31.700 -0.748 0.000 0.978 20 S N -0.840 114.783 115.700 -0.128 0.000 2.704 20 S HA 0.378 4.860 4.470 0.020 0.000 0.305 20 S C 0.033 174.622 174.600 -0.017 0.000 1.107 20 S CA -0.831 57.331 58.200 -0.063 0.000 0.993 20 S CB 0.578 63.750 63.200 -0.046 0.000 1.110 20 S HN 0.390 nan 8.310 nan 0.000 0.534 21 S N 1.775 117.477 115.700 0.002 0.000 2.596 21 S HA 0.147 4.629 4.470 0.020 0.000 0.298 21 S C 0.476 175.097 174.600 0.034 0.000 1.255 21 S CA 0.152 58.368 58.200 0.026 0.000 1.083 21 S CB -0.391 62.825 63.200 0.026 0.000 0.837 21 S HN 0.915 nan 8.310 nan 0.000 0.499 22 S N 2.544 118.277 115.700 0.056 0.000 3.229 22 S HA -0.158 4.325 4.470 0.020 0.000 0.319 22 S C 0.769 175.404 174.600 0.059 0.000 0.897 22 S CA 0.392 58.634 58.200 0.070 0.000 1.333 22 S CB -1.098 62.140 63.200 0.063 0.000 0.914 22 S HN 0.919 nan 8.310 nan 0.000 0.498 23 S N 1.148 116.888 115.700 0.066 0.000 2.566 23 S HA 0.551 5.033 4.470 0.020 0.000 0.277 23 S C 1.537 176.185 174.600 0.081 0.000 1.150 23 S CA -0.020 58.215 58.200 0.058 0.000 1.032 23 S CB 0.569 63.801 63.200 0.053 0.000 1.157 23 S HN 0.734 nan 8.310 nan 0.000 0.507 24 T N -3.162 111.437 114.554 0.074 0.000 3.107 24 T HA 0.089 4.451 4.350 0.020 0.000 0.249 24 T C 1.270 176.007 174.700 0.061 0.000 1.096 24 T CA 0.021 62.159 62.100 0.062 0.000 1.012 24 T CB -0.781 68.105 68.868 0.030 0.000 0.977 24 T HN 0.545 nan 8.240 nan 0.000 0.527 25 Y N 1.893 122.175 120.300 -0.030 0.000 1.977 25 Y HA -0.341 4.222 4.550 0.021 0.000 0.264 25 Y C 2.564 178.415 175.900 -0.083 0.000 1.167 25 Y CA 1.634 59.691 58.100 -0.071 0.000 1.102 25 Y CB -1.044 37.369 38.460 -0.078 0.000 0.948 25 Y HN 0.334 nan 8.280 nan 0.000 0.489 26 c N 0.743 119.335 118.600 -0.014 0.000 2.413 26 c HA -0.223 4.359 4.570 0.020 0.000 0.276 26 c C 2.517 176.479 174.090 -0.214 0.000 1.248 26 c CA 1.532 57.774 56.329 -0.145 0.000 1.742 26 c CB -1.810 40.747 42.510 0.079 0.000 2.017 26 c HN 0.684 nan 8.230 nan 0.000 0.481 27 N N -0.010 118.679 118.700 -0.018 0.000 2.069 27 N HA -0.196 4.556 4.740 0.020 0.000 0.191 27 N C 1.904 177.373 175.510 -0.068 0.000 1.031 27 N CA 1.156 54.241 53.050 0.058 0.000 0.852 27 N CB -0.156 38.381 38.487 0.083 0.000 1.018 27 N HN 0.586 nan 8.380 nan 0.000 0.423 28 Q N 0.199 119.910 119.800 -0.149 0.000 2.049 28 Q HA -0.012 4.340 4.340 0.020 0.000 0.198 28 Q C 2.098 177.931 176.000 -0.278 0.000 0.971 28 Q CA 1.030 56.721 55.803 -0.185 0.000 0.833 28 Q CB -0.197 28.429 28.738 -0.187 0.000 0.896 28 Q HN 0.446 nan 8.270 nan 0.000 0.434 29 M N -0.215 119.088 119.600 -0.495 0.000 2.156 29 M HA -0.038 4.455 4.480 0.020 0.000 0.264 29 M C 2.039 178.176 176.300 -0.272 0.000 1.067 29 M CA 1.052 56.014 55.300 -0.563 0.000 1.131 29 M CB -0.731 31.141 32.600 -1.213 0.000 1.368 29 M HN 0.179 nan 8.290 nan 0.000 0.416 30 M N -0.705 118.743 119.600 -0.253 0.000 2.159 30 M HA -0.185 4.308 4.480 0.020 0.000 0.263 30 M C 2.179 178.424 176.300 -0.091 0.000 1.063 30 M CA 1.560 56.744 55.300 -0.194 0.000 1.110 30 M CB -1.284 30.963 32.600 -0.587 0.000 1.374 30 M HN 0.302 nan 8.290 nan 0.000 0.411 31 R N 0.108 120.561 120.500 -0.079 0.000 2.062 31 R HA -0.097 4.255 4.340 0.020 0.000 0.229 31 R C 2.370 178.646 176.300 -0.040 0.000 1.128 31 R CA 1.284 57.370 56.100 -0.022 0.000 0.960 31 R CB -0.191 30.104 30.300 -0.010 0.000 0.855 31 R HN 0.216 nan 8.270 nan 0.000 0.432 32 R N -0.018 120.433 120.500 -0.081 0.000 2.127 32 R HA -0.041 4.311 4.340 0.020 0.000 0.238 32 R C 1.045 177.312 176.300 -0.054 0.000 1.134 32 R CA 1.252 57.306 56.100 -0.077 0.000 0.975 32 R CB 0.134 30.361 30.300 -0.122 0.000 0.865 32 R HN 0.084 nan 8.270 nan 0.000 0.447 33 R N 0.560 121.034 120.500 -0.043 0.000 2.391 33 R HA 0.067 4.419 4.340 0.020 0.000 0.249 33 R C 0.101 176.389 176.300 -0.021 0.000 0.957 33 R CA -0.130 55.962 56.100 -0.013 0.000 1.093 33 R CB -0.625 29.709 30.300 0.056 0.000 1.156 33 R HN 0.231 nan 8.270 nan 0.000 0.526 34 N N 0.419 119.109 118.700 -0.016 0.000 2.754 34 N HA -0.173 4.579 4.740 0.020 0.000 0.248 34 N C -0.137 175.370 175.510 -0.005 0.000 1.093 34 N CA 0.682 53.729 53.050 -0.005 0.000 0.699 34 N CB -1.011 37.471 38.487 -0.008 0.000 1.016 34 N HN 0.317 nan 8.380 nan 0.000 0.552 35 M N -0.890 118.708 119.600 -0.004 0.000 2.484 35 M HA 0.133 4.625 4.480 0.020 0.000 0.307 35 M C 0.869 177.208 176.300 0.066 0.000 1.149 35 M CA 0.472 55.773 55.300 0.001 0.000 0.972 35 M CB 0.488 33.060 32.600 -0.047 0.000 1.400 35 M HN 0.261 nan 8.290 nan 0.000 0.508 36 T N -3.491 111.120 114.554 0.095 0.000 3.337 36 T HA 0.272 4.635 4.350 0.020 0.000 0.299 36 T C 0.116 174.947 174.700 0.218 0.000 0.998 36 T CA -0.507 61.702 62.100 0.182 0.000 0.948 36 T CB 0.289 69.287 68.868 0.216 0.000 1.170 36 T HN 0.018 nan 8.240 nan 0.000 0.508 37 Q N 1.168 121.036 119.800 0.113 0.000 2.322 37 Q HA 0.557 4.910 4.340 0.020 0.000 0.256 37 Q C 1.289 177.270 176.000 -0.031 0.000 0.960 37 Q CA 0.774 56.641 55.803 0.106 0.000 0.934 37 Q CB 1.053 29.827 28.738 0.059 0.000 1.200 37 Q HN 0.621 nan 8.270 nan 0.000 0.435 38 G N 3.546 112.267 108.800 -0.131 0.000 2.454 38 G HA2 -0.322 3.650 3.960 0.020 0.000 0.225 38 G HA3 -0.322 3.650 3.960 0.020 0.000 0.225 38 G C 0.177 174.483 174.900 -0.991 0.000 1.138 38 G CA 0.502 45.349 45.100 -0.422 0.000 0.667 38 G HN 0.668 nan 8.290 nan 0.000 0.512 39 R N -1.500 118.575 120.500 -0.708 0.000 2.712 39 R HA 0.614 4.967 4.340 0.020 0.000 0.272 39 R C -0.936 175.292 176.300 -0.120 0.000 1.032 39 R CA -0.326 55.450 56.100 -0.539 0.000 0.874 39 R CB 0.169 30.296 30.300 -0.288 0.000 1.256 39 R HN 0.435 nan 8.270 nan 0.000 0.468 40 c N 1.844 120.457 118.600 0.022 0.000 2.373 40 c HA 0.366 4.948 4.570 0.020 0.000 0.354 40 c C 0.259 174.412 174.090 0.104 0.000 1.249 40 c CA -0.487 55.918 56.329 0.126 0.000 1.784 40 c CB -0.005 42.549 42.510 0.073 0.000 2.408 40 c HN 0.740 nan 8.230 nan 0.000 0.542 41 K N 4.418 124.913 120.400 0.159 0.000 2.436 41 K HA 0.040 4.372 4.320 0.020 0.000 0.282 41 K C -1.581 175.131 176.600 0.186 0.000 1.044 41 K CA -0.725 55.634 56.287 0.119 0.000 1.028 41 K CB 0.715 33.263 32.500 0.079 0.000 0.919 41 K HN 0.349 nan 8.250 nan 0.000 0.474 42 P HA -0.203 nan 4.420 nan 0.000 0.215 42 P C -0.263 177.122 177.300 0.141 0.000 1.157 42 P CA 1.002 64.155 63.100 0.087 0.000 0.874 42 P CB 0.105 31.829 31.700 0.041 0.000 0.790 43 V N -4.931 115.050 119.914 0.112 0.000 2.971 43 V HA 0.799 4.931 4.120 0.020 0.000 0.309 43 V C -1.178 174.929 176.094 0.021 0.000 1.130 43 V CA -1.094 61.261 62.300 0.092 0.000 0.964 43 V CB 2.186 34.047 31.823 0.063 0.000 1.029 43 V HN -0.043 nan 8.190 nan 0.000 0.427 44 N N 0.469 119.143 118.700 -0.045 0.000 2.745 44 N HA 0.689 5.441 4.740 0.020 0.000 0.256 44 N C -1.366 173.965 175.510 -0.298 0.000 1.268 44 N CA -0.116 52.812 53.050 -0.203 0.000 0.887 44 N CB 2.675 40.951 38.487 -0.352 0.000 1.575 44 N HN 0.988 nan 8.380 nan 0.000 0.496 45 T N 1.828 116.099 114.554 -0.472 0.000 2.841 45 T HA 0.585 4.947 4.350 0.020 0.000 0.283 45 T C -1.217 173.066 174.700 -0.695 0.000 1.000 45 T CA -0.204 61.565 62.100 -0.551 0.000 0.977 45 T CB 0.377 68.736 68.868 -0.847 0.000 0.979 45 T HN 0.260 nan 8.240 nan 0.000 0.446 46 F N 1.296 121.078 119.950 -0.279 0.000 2.492 46 F HA 0.634 5.172 4.527 0.019 0.000 0.327 46 F C -0.070 175.434 175.800 -0.492 0.000 1.079 46 F CA -1.013 56.814 58.000 -0.288 0.000 0.967 46 F CB 1.625 40.580 39.000 -0.076 0.000 1.169 46 F HN 0.169 nan 8.300 nan 0.000 0.472 47 V N 2.950 122.741 119.914 -0.206 0.000 2.384 47 V HA 0.251 4.384 4.120 0.020 0.000 0.287 47 V C -0.349 175.620 176.094 -0.208 0.000 1.020 47 V CA -0.830 61.355 62.300 -0.193 0.000 0.850 47 V CB 1.005 32.865 31.823 0.062 0.000 0.987 47 V HN 0.631 nan 8.190 nan 0.000 0.436 48 H N 3.877 123.027 119.070 0.132 0.000 2.483 48 H HA 0.517 5.085 4.556 0.019 0.000 0.224 48 H C -0.209 175.185 175.328 0.111 0.000 1.690 48 H CA -0.239 55.865 56.048 0.094 0.000 1.217 48 H CB 0.224 30.008 29.762 0.037 0.000 1.619 48 H HN 0.615 nan 8.280 nan 0.000 0.528 49 E N 0.895 121.200 120.200 0.175 0.000 2.393 49 E HA 0.348 4.711 4.350 0.020 0.000 0.273 49 E C -2.766 173.908 176.600 0.123 0.000 0.918 49 E CA -2.239 54.249 56.400 0.148 0.000 0.773 49 E CB 2.228 32.008 29.700 0.134 0.000 1.275 49 E HN 0.089 nan 8.360 nan 0.000 0.451 50 P HA -0.017 nan 4.420 nan 0.000 0.266 50 P C 0.970 178.326 177.300 0.094 0.000 1.195 50 P CA -0.174 62.977 63.100 0.085 0.000 0.768 50 P CB 0.525 32.265 31.700 0.066 0.000 0.838 51 L N 5.495 126.774 121.223 0.094 0.000 2.079 51 L HA -0.160 4.193 4.340 0.020 0.000 0.210 51 L C 2.044 178.962 176.870 0.080 0.000 1.081 51 L CA 1.853 56.755 54.840 0.104 0.000 0.752 51 L CB -1.162 40.955 42.059 0.096 0.000 0.896 51 L HN 0.224 nan 8.230 nan 0.000 0.433 52 V N -0.243 119.708 119.914 0.062 0.000 2.407 52 V HA -0.271 3.862 4.120 0.020 0.000 0.248 52 V C 2.097 178.221 176.094 0.049 0.000 1.055 52 V CA 2.364 64.693 62.300 0.047 0.000 1.049 52 V CB -0.538 31.306 31.823 0.035 0.000 0.662 52 V HN 0.573 nan 8.190 nan 0.000 0.455 53 D N -0.388 120.046 120.400 0.057 0.000 2.149 53 D HA -0.094 4.558 4.640 0.020 0.000 0.201 53 D C 2.165 178.500 176.300 0.060 0.000 0.972 53 D CA 1.519 55.553 54.000 0.056 0.000 0.835 53 D CB -0.140 40.695 40.800 0.059 0.000 0.966 53 D HN 0.449 nan 8.370 nan 0.000 0.476 54 V N 1.160 121.120 119.914 0.077 0.000 2.358 54 V HA -0.219 3.913 4.120 0.020 0.000 0.246 54 V C 2.454 178.555 176.094 0.012 0.000 1.047 54 V CA 1.432 63.781 62.300 0.080 0.000 1.035 54 V CB -0.491 31.432 31.823 0.167 0.000 0.658 54 V HN 0.169 nan 8.190 nan 0.000 0.452 55 Q N -0.012 119.796 119.800 0.012 0.000 2.170 55 Q HA -0.184 4.168 4.340 0.020 0.000 0.203 55 Q C 2.031 178.049 176.000 0.030 0.000 0.976 55 Q CA 1.350 57.140 55.803 -0.022 0.000 0.858 55 Q CB -0.267 28.480 28.738 0.015 0.000 0.907 55 Q HN 0.599 nan 8.270 nan 0.000 0.433 56 N N 0.136 118.877 118.700 0.070 0.000 2.453 56 N HA -0.090 4.662 4.740 0.020 0.000 0.183 56 N C 1.628 177.197 175.510 0.098 0.000 1.041 56 N CA 0.563 53.694 53.050 0.135 0.000 0.900 56 N CB -0.001 38.535 38.487 0.083 0.000 0.961 56 N HN 0.070 nan 8.380 nan 0.000 0.443 57 V N 0.422 120.336 119.914 0.001 0.000 2.469 57 V HA -0.241 3.891 4.120 0.020 0.000 0.251 57 V C 2.158 178.126 176.094 -0.210 0.000 1.064 57 V CA 1.036 63.312 62.300 -0.041 0.000 1.066 57 V CB -0.718 31.081 31.823 -0.040 0.000 0.667 57 V HN 0.370 nan 8.190 nan 0.000 0.461 58 c N -0.471 117.872 118.600 -0.427 0.000 2.443 58 c HA -0.054 4.528 4.570 0.020 0.000 0.290 58 c C 1.590 174.816 174.090 -1.440 0.000 1.476 58 c CA 0.558 56.221 56.329 -1.110 0.000 1.772 58 c CB -1.798 40.093 42.510 -1.032 0.000 1.714 58 c HN 0.579 nan 8.230 nan 0.000 0.562 59 F N -0.406 119.351 119.950 -0.323 0.000 2.814 59 F HA 0.247 4.786 4.527 0.021 0.000 0.326 59 F C 1.170 176.962 175.800 -0.013 0.000 1.159 59 F CA -0.257 57.663 58.000 -0.133 0.000 1.234 59 F CB -0.271 38.688 39.000 -0.069 0.000 1.016 59 F HN 0.229 nan 8.300 nan 0.000 0.510 60 Q N -0.297 119.567 119.800 0.107 0.000 3.079 60 Q HA 0.233 4.585 4.340 0.020 0.000 0.199 60 Q C -0.068 176.058 176.000 0.209 0.000 1.156 60 Q CA -0.889 55.005 55.803 0.152 0.000 0.442 60 Q CB 0.446 29.252 28.738 0.114 0.000 5.300 60 Q HN 0.101 nan 8.270 nan 0.000 0.308 61 E N 1.943 122.238 120.200 0.158 0.000 2.220 61 E HA 0.007 4.370 4.350 0.020 0.000 0.272 61 E C -0.973 175.677 176.600 0.083 0.000 1.099 61 E CA 0.073 56.538 56.400 0.108 0.000 0.907 61 E CB 0.506 30.234 29.700 0.048 0.000 1.022 61 E HN 0.125 nan 8.360 nan 0.000 0.428 62 K N 3.540 123.945 120.400 0.008 0.000 2.322 62 K HA 0.198 4.531 4.320 0.020 0.000 0.283 62 K C -0.474 176.002 176.600 -0.208 0.000 1.042 62 K CA -0.419 55.709 56.287 -0.264 0.000 0.958 62 K CB 0.687 33.040 32.500 -0.245 0.000 0.984 62 K HN 0.382 nan 8.250 nan 0.000 0.473 63 V N -0.342 119.410 119.914 -0.270 0.000 3.206 63 V HA 0.448 4.581 4.120 0.020 0.000 0.305 63 V C -0.535 175.452 176.094 -0.179 0.000 1.257 63 V CA -1.061 61.136 62.300 -0.173 0.000 1.057 63 V CB 1.729 33.478 31.823 -0.124 0.000 1.075 63 V HN 0.675 nan 8.190 nan 0.000 0.443 64 T N 1.433 115.913 114.554 -0.124 0.000 2.869 64 T HA 0.371 4.733 4.350 0.020 0.000 0.295 64 T C 0.236 174.877 174.700 -0.098 0.000 0.987 64 T CA 0.003 62.040 62.100 -0.105 0.000 1.109 64 T CB 0.416 69.239 68.868 -0.076 0.000 0.932 64 T HN 0.969 nan 8.240 nan 0.000 0.518 65 c N 3.147 121.691 118.600 -0.093 0.000 2.705 65 c HA 0.187 4.770 4.570 0.020 0.000 0.382 65 c C 1.746 175.798 174.090 -0.064 0.000 1.322 65 c CA -0.555 55.725 56.329 -0.081 0.000 2.290 65 c CB -0.038 42.430 42.510 -0.070 0.000 2.650 65 c HN 0.778 nan 8.230 nan 0.000 0.695 66 K N 1.770 122.134 120.400 -0.060 0.000 2.675 66 K HA 0.139 4.472 4.320 0.020 0.000 0.213 66 K C -0.076 176.503 176.600 -0.036 0.000 1.074 66 K CA 0.306 56.566 56.287 -0.044 0.000 1.172 66 K CB -0.585 31.890 32.500 -0.040 0.000 0.927 66 K HN 0.977 nan 8.250 nan 0.000 0.471 67 N N -3.484 115.191 118.700 -0.042 0.000 3.505 67 N HA 0.084 4.836 4.740 0.020 0.000 0.349 67 N C -0.122 175.359 175.510 -0.048 0.000 1.491 67 N CA -0.592 52.433 53.050 -0.042 0.000 0.859 67 N CB -0.299 38.159 38.487 -0.048 0.000 2.068 67 N HN -0.120 nan 8.380 nan 0.000 0.500 68 G N -0.544 108.222 108.800 -0.056 0.000 2.562 68 G HA2 0.218 4.190 3.960 0.020 0.000 0.233 68 G HA3 0.218 4.190 3.960 0.020 0.000 0.233 68 G C 0.026 174.897 174.900 -0.048 0.000 1.266 68 G CA 0.251 45.320 45.100 -0.052 0.000 0.852 68 G HN 0.659 nan 8.290 nan 0.000 0.581 69 Q N -0.446 119.332 119.800 -0.036 0.000 3.047 69 Q HA 0.427 4.779 4.340 0.020 0.000 0.188 69 Q C 1.591 177.581 176.000 -0.017 0.000 1.187 69 Q CA 1.605 57.389 55.803 -0.032 0.000 1.296 69 Q CB -0.013 28.710 28.738 -0.025 0.000 1.368 69 Q HN 1.344 nan 8.270 nan 0.000 0.711 70 G N -1.135 107.664 108.800 -0.001 0.000 2.321 70 G HA2 -0.140 3.832 3.960 0.020 0.000 0.174 70 G HA3 -0.140 3.832 3.960 0.020 0.000 0.174 70 G C -0.918 174.009 174.900 0.045 0.000 1.008 70 G CA -0.321 44.800 45.100 0.036 0.000 0.739 70 G HN 0.531 nan 8.290 nan 0.000 0.502 71 N N -0.872 117.823 118.700 -0.007 0.000 2.454 71 N HA -0.148 4.604 4.740 0.020 0.000 0.280 71 N C -0.058 175.385 175.510 -0.112 0.000 1.515 71 N CA 1.162 54.177 53.050 -0.058 0.000 0.892 71 N CB -1.455 37.112 38.487 0.133 0.000 0.892 71 N HN 0.572 nan 8.380 nan 0.000 0.475 72 c N 2.983 121.412 118.600 -0.286 0.000 2.397 72 c HA 0.746 5.328 4.570 0.020 0.000 0.343 72 c C -0.084 173.718 174.090 -0.480 0.000 1.188 72 c CA -0.474 55.719 56.329 -0.226 0.000 1.992 72 c CB 0.661 43.081 42.510 -0.149 0.000 2.358 72 c HN 0.540 nan 8.230 nan 0.000 0.518 73 Y N 0.562 120.793 120.300 -0.116 0.000 2.492 73 Y HA 0.508 5.069 4.550 0.019 0.000 0.346 73 Y C -0.013 175.830 175.900 -0.094 0.000 0.997 73 Y CA -0.760 57.283 58.100 -0.096 0.000 1.025 73 Y CB 1.215 39.608 38.460 -0.110 0.000 1.263 73 Y HN 0.530 nan 8.280 nan 0.000 0.454 74 K N 1.797 122.239 120.400 0.070 0.000 2.159 74 K HA 0.537 4.869 4.320 0.020 0.000 0.266 74 K C -0.310 176.343 176.600 0.088 0.000 0.975 74 K CA -0.598 55.712 56.287 0.038 0.000 0.865 74 K CB 0.899 33.397 32.500 -0.003 0.000 1.087 74 K HN 0.802 nan 8.250 nan 0.000 0.446 75 S N 3.088 118.849 115.700 0.101 0.000 2.560 75 S HA 0.042 4.524 4.470 0.020 0.000 0.284 75 S C 0.712 175.432 174.600 0.201 0.000 1.327 75 S CA -0.603 57.668 58.200 0.119 0.000 1.055 75 S CB 0.839 64.084 63.200 0.076 0.000 0.868 75 S HN 0.665 nan 8.310 nan 0.000 0.506 76 N N 1.695 120.480 118.700 0.141 0.000 2.244 76 N HA -0.016 4.736 4.740 0.020 0.000 0.183 76 N C 0.097 175.733 175.510 0.210 0.000 1.016 76 N CA 0.814 53.956 53.050 0.152 0.000 0.866 76 N CB -0.273 38.271 38.487 0.095 0.000 0.980 76 N HN 0.606 nan 8.380 nan 0.000 0.430 77 S N -0.492 115.254 115.700 0.076 0.000 2.607 77 S HA 0.402 4.884 4.470 0.020 0.000 0.303 77 S C -0.047 174.256 174.600 -0.496 0.000 1.086 77 S CA -0.956 57.175 58.200 -0.115 0.000 0.995 77 S CB 2.160 65.318 63.200 -0.069 0.000 1.084 77 S HN 0.276 nan 8.310 nan 0.000 0.507 78 S N 1.558 116.791 115.700 -0.778 0.000 2.576 78 S HA 0.580 5.062 4.470 0.020 0.000 0.276 78 S C -0.288 174.092 174.600 -0.367 0.000 1.339 78 S CA -0.523 57.244 58.200 -0.722 0.000 1.039 78 S CB -0.051 62.844 63.200 -0.509 0.000 0.902 78 S HN 0.623 nan 8.310 nan 0.000 0.516 79 M N 1.731 121.175 119.600 -0.261 0.000 2.690 79 M HA 0.370 4.862 4.480 0.020 0.000 0.302 79 M C -0.663 175.514 176.300 -0.205 0.000 1.234 79 M CA -0.686 54.500 55.300 -0.190 0.000 0.853 79 M CB 1.793 34.375 32.600 -0.029 0.000 1.748 79 M HN 0.674 nan 8.290 nan 0.000 0.469 80 H N 3.118 122.218 119.070 0.049 0.000 2.723 80 H HA 0.500 5.071 4.556 0.024 0.000 0.294 80 H C -0.604 174.778 175.328 0.091 0.000 1.079 80 H CA 0.124 56.223 56.048 0.085 0.000 1.411 80 H CB 0.249 30.075 29.762 0.106 0.000 1.439 80 H HN 0.596 nan 8.280 nan 0.000 0.474 81 I N -0.471 120.201 120.570 0.170 0.000 3.322 81 I HA 0.645 4.827 4.170 0.020 0.000 0.313 81 I C -0.689 175.505 176.117 0.128 0.000 1.129 81 I CA -0.914 60.403 61.300 0.028 0.000 0.963 81 I CB 2.733 40.744 38.000 0.019 0.000 1.273 81 I HN 0.178 nan 8.210 nan 0.000 0.473 82 T N 1.047 115.650 114.554 0.083 0.000 2.991 82 T HA 0.338 4.700 4.350 0.020 0.000 0.303 82 T C -1.385 173.403 174.700 0.148 0.000 1.015 82 T CA -0.444 61.774 62.100 0.198 0.000 1.007 82 T CB 1.378 70.470 68.868 0.372 0.000 1.034 82 T HN 0.520 nan 8.240 nan 0.000 0.446 83 D N 1.705 122.176 120.400 0.118 0.000 2.198 83 D HA 0.425 5.078 4.640 0.020 0.000 0.245 83 D C -0.442 175.942 176.300 0.141 0.000 1.079 83 D CA -0.180 53.869 54.000 0.082 0.000 0.854 83 D CB 1.346 42.187 40.800 0.068 0.000 1.148 83 D HN 0.476 nan 8.370 nan 0.000 0.456 84 c N 3.124 121.800 118.600 0.126 0.000 2.351 84 c HA 0.537 5.120 4.570 0.020 0.000 0.326 84 c C 0.093 174.325 174.090 0.237 0.000 1.272 84 c CA -0.833 55.607 56.329 0.185 0.000 1.650 84 c CB 0.458 43.014 42.510 0.076 0.000 2.257 84 c HN 0.344 nan 8.230 nan 0.000 0.505 85 R N 2.677 123.362 120.500 0.308 0.000 2.514 85 R HA 0.368 4.720 4.340 0.020 0.000 0.296 85 R C -0.954 175.438 176.300 0.154 0.000 1.012 85 R CA -0.751 55.484 56.100 0.224 0.000 0.897 85 R CB 1.831 32.204 30.300 0.122 0.000 1.184 85 R HN 0.772 nan 8.270 nan 0.000 0.440 86 L N 2.927 124.140 121.223 -0.017 0.000 2.578 86 L HA -0.027 4.325 4.340 0.020 0.000 0.279 86 L C 0.688 177.465 176.870 -0.156 0.000 1.227 86 L CA 0.662 55.298 54.840 -0.340 0.000 0.900 86 L CB 0.604 42.476 42.059 -0.311 0.000 1.144 86 L HN 0.763 nan 8.230 nan 0.000 0.496 87 T N 1.072 115.526 114.554 -0.167 0.000 2.828 87 T HA 0.174 4.536 4.350 0.020 0.000 0.290 87 T C 1.169 175.829 174.700 -0.067 0.000 1.019 87 T CA -0.351 61.705 62.100 -0.073 0.000 1.031 87 T CB 0.574 69.413 68.868 -0.049 0.000 1.001 87 T HN 0.698 nan 8.240 nan 0.000 0.531 88 N N 1.664 120.342 118.700 -0.035 0.000 2.120 88 N HA -0.024 4.728 4.740 0.020 0.000 0.188 88 N C 1.756 177.249 175.510 -0.029 0.000 1.024 88 N CA 1.448 54.482 53.050 -0.028 0.000 0.852 88 N CB -0.835 37.644 38.487 -0.014 0.000 1.003 88 N HN 0.899 nan 8.380 nan 0.000 0.424 89 G N -0.218 108.565 108.800 -0.028 0.000 3.424 89 G HA2 0.084 4.056 3.960 0.020 0.000 0.263 89 G HA3 0.084 4.056 3.960 0.020 0.000 0.263 89 G C -0.233 174.648 174.900 -0.033 0.000 1.310 89 G CA -0.240 44.846 45.100 -0.024 0.000 1.089 89 G HN 0.170 nan 8.290 nan 0.000 0.534 90 S N 0.366 116.036 115.700 -0.050 0.000 2.433 90 S HA 0.613 5.095 4.470 0.020 0.000 0.310 90 S C 0.082 174.659 174.600 -0.038 0.000 1.097 90 S CA -0.951 57.211 58.200 -0.062 0.000 1.103 90 S CB 0.521 63.645 63.200 -0.128 0.000 0.992 90 S HN 0.635 nan 8.310 nan 0.000 0.469 91 R N 3.892 124.383 120.500 -0.016 0.000 2.502 91 R HA 0.371 4.723 4.340 0.020 0.000 0.300 91 R C -1.132 175.196 176.300 0.047 0.000 0.984 91 R CA -0.819 55.295 56.100 0.022 0.000 0.882 91 R CB 0.440 30.749 30.300 0.016 0.000 1.180 91 R HN 0.542 nan 8.270 nan 0.000 0.444 92 Y N 4.786 125.070 120.300 -0.026 0.000 2.986 92 Y HA -0.011 4.551 4.550 0.020 0.000 0.342 92 Y C -1.518 174.377 175.900 -0.008 0.000 1.275 92 Y CA -0.468 57.625 58.100 -0.013 0.000 1.527 92 Y CB 0.747 39.203 38.460 -0.007 0.000 1.296 92 Y HN 0.634 nan 8.280 nan 0.000 0.628 93 P HA -0.049 nan 4.420 nan 0.000 0.233 93 P C -0.811 176.227 177.300 -0.435 0.000 1.167 93 P CA 0.903 63.276 63.100 -1.212 0.000 0.770 93 P CB 0.214 31.401 31.700 -0.855 0.000 0.837 94 N N 0.504 119.074 118.700 -0.217 0.000 2.399 94 N HA 0.060 4.812 4.740 0.020 0.000 0.259 94 N C -0.683 174.805 175.510 -0.037 0.000 1.160 94 N CA 0.171 53.164 53.050 -0.095 0.000 0.946 94 N CB 0.169 38.613 38.487 -0.070 0.000 1.156 94 N HN 0.062 nan 8.380 nan 0.000 0.489 95 c N 2.131 120.738 118.600 0.012 0.000 2.251 95 c HA 0.635 5.217 4.570 0.020 0.000 0.323 95 c C 0.766 174.861 174.090 0.009 0.000 1.241 95 c CA -0.912 55.429 56.329 0.020 0.000 1.601 95 c CB -0.554 42.068 42.510 0.186 0.000 2.251 95 c HN 0.665 nan 8.230 nan 0.000 0.488 96 A N 3.729 126.464 122.820 -0.142 0.000 2.317 96 A HA 0.864 5.197 4.320 0.020 0.000 0.327 96 A C -1.326 176.116 177.584 -0.238 0.000 1.178 96 A CA -0.271 51.725 52.037 -0.068 0.000 0.817 96 A CB 0.603 19.578 19.000 -0.042 0.000 1.189 96 A HN 0.791 nan 8.150 nan 0.000 0.489 97 Y N 0.458 120.779 120.300 0.034 0.000 2.536 97 Y HA 0.551 5.112 4.550 0.018 0.000 0.347 97 Y C 0.563 176.496 175.900 0.055 0.000 1.000 97 Y CA -0.671 57.457 58.100 0.047 0.000 1.051 97 Y CB 1.868 40.364 38.460 0.060 0.000 1.259 97 Y HN 0.661 nan 8.280 nan 0.000 0.468 98 R N 0.835 121.467 120.500 0.221 0.000 2.297 98 R HA 0.480 4.832 4.340 0.020 0.000 0.308 98 R C -0.901 175.511 176.300 0.187 0.000 1.029 98 R CA -0.497 55.697 56.100 0.156 0.000 0.929 98 R CB 1.046 31.410 30.300 0.107 0.000 1.046 98 R HN 0.587 nan 8.270 nan 0.000 0.461 99 T N 1.597 116.248 114.554 0.161 0.000 2.749 99 T HA 0.233 4.596 4.350 0.020 0.000 0.287 99 T C -0.292 174.482 174.700 0.123 0.000 0.970 99 T CA -0.322 61.882 62.100 0.174 0.000 0.980 99 T CB 1.087 70.066 68.868 0.184 0.000 0.924 99 T HN 0.374 nan 8.240 nan 0.000 0.456 100 S N 5.539 121.314 115.700 0.124 0.000 2.653 100 S HA 0.395 4.877 4.470 0.020 0.000 0.272 100 S C -2.615 172.040 174.600 0.091 0.000 1.221 100 S CA -1.109 57.147 58.200 0.092 0.000 1.149 100 S CB 1.043 64.295 63.200 0.087 0.000 1.029 100 S HN 0.416 nan 8.310 nan 0.000 0.481 101 P HA 0.376 nan 4.420 nan 0.000 0.275 101 P C -0.558 176.794 177.300 0.087 0.000 1.227 101 P CA -0.311 62.836 63.100 0.078 0.000 0.781 101 P CB 0.621 32.337 31.700 0.028 0.000 0.906 102 K N 1.388 121.854 120.400 0.110 0.000 2.555 102 K HA 0.415 4.747 4.320 0.020 0.000 0.279 102 K C -0.918 175.740 176.600 0.097 0.000 0.986 102 K CA -0.794 55.550 56.287 0.094 0.000 0.880 102 K CB 2.311 34.859 32.500 0.080 0.000 1.474 102 K HN 0.322 nan 8.250 nan 0.000 0.433 103 E N 2.062 122.292 120.200 0.050 0.000 2.207 103 E HA 0.315 4.677 4.350 0.020 0.000 0.250 103 E C -1.041 175.535 176.600 -0.040 0.000 0.890 103 E CA -0.511 55.862 56.400 -0.045 0.000 0.749 103 E CB 1.369 31.021 29.700 -0.079 0.000 1.193 103 E HN 0.247 nan 8.360 nan 0.000 0.423 104 R N 1.129 121.608 120.500 -0.036 0.000 2.799 104 R HA 0.408 4.760 4.340 0.020 0.000 0.270 104 R C -0.416 175.871 176.300 -0.022 0.000 1.010 104 R CA -0.998 55.110 56.100 0.015 0.000 0.916 104 R CB 1.625 31.976 30.300 0.084 0.000 1.228 104 R HN 0.476 nan 8.270 nan 0.000 0.469 105 H N 1.786 120.859 119.070 0.004 0.000 2.732 105 H HA 0.259 4.821 4.556 0.011 0.000 0.351 105 H C 0.249 175.574 175.328 -0.004 0.000 1.090 105 H CA 0.263 56.310 56.048 -0.003 0.000 1.431 105 H CB 1.127 30.883 29.762 -0.011 0.000 1.447 105 H HN 0.430 nan 8.280 nan 0.000 0.582 106 I N 0.177 120.792 120.570 0.074 0.000 2.797 106 I HA 0.538 4.720 4.170 0.020 0.000 0.307 106 I C -0.652 175.380 176.117 -0.142 0.000 1.033 106 I CA -1.039 60.230 61.300 -0.052 0.000 1.071 106 I CB 1.990 39.989 38.000 -0.003 0.000 1.255 106 I HN 0.331 nan 8.210 nan 0.000 0.445 107 I N 5.121 125.488 120.570 -0.339 0.000 2.418 107 I HA 0.504 4.686 4.170 0.020 0.000 0.287 107 I C -0.449 175.447 176.117 -0.368 0.000 1.008 107 I CA -0.937 60.209 61.300 -0.257 0.000 1.104 107 I CB 1.973 39.856 38.000 -0.195 0.000 1.264 107 I HN 0.553 nan 8.210 nan 0.000 0.438 108 V N 2.549 122.343 119.914 -0.200 0.000 3.001 108 V HA 0.939 5.071 4.120 0.020 0.000 0.314 108 V C -0.154 175.898 176.094 -0.071 0.000 1.099 108 V CA -0.751 61.449 62.300 -0.166 0.000 0.989 108 V CB 1.779 33.488 31.823 -0.190 0.000 1.040 108 V HN 0.752 nan 8.190 nan 0.000 0.434 109 A N 1.653 124.443 122.820 -0.050 0.000 2.292 109 A HA 0.780 5.112 4.320 0.020 0.000 0.319 109 A C -0.181 177.324 177.584 -0.132 0.000 1.206 109 A CA -0.354 51.679 52.037 -0.007 0.000 0.835 109 A CB 0.505 19.563 19.000 0.098 0.000 1.164 109 A HN 1.139 nan 8.150 nan 0.000 0.505 110 c N 1.510 120.000 118.600 -0.185 0.000 2.493 110 c HA 0.888 5.470 4.570 0.020 0.000 0.326 110 c C 0.173 173.964 174.090 -0.498 0.000 1.200 110 c CA -0.403 55.586 56.329 -0.567 0.000 1.739 110 c CB 0.903 42.740 42.510 -1.121 0.000 2.300 110 c HN 0.997 nan 8.230 nan 0.000 0.500 111 E N -0.179 119.742 120.200 -0.465 0.000 2.429 111 E HA 0.581 4.943 4.350 0.020 0.000 0.280 111 E C -0.253 176.355 176.600 0.013 0.000 1.068 111 E CA -0.147 56.215 56.400 -0.062 0.000 0.837 111 E CB 2.048 31.753 29.700 0.008 0.000 1.357 111 E HN 1.325 nan 8.360 nan 0.000 0.455 112 G N 0.649 109.539 108.800 0.151 0.000 2.698 112 G HA2 -0.042 3.930 3.960 0.020 0.000 0.225 112 G HA3 -0.042 3.930 3.960 0.020 0.000 0.225 112 G C -0.801 174.196 174.900 0.163 0.000 1.345 112 G CA -0.207 44.961 45.100 0.115 0.000 0.871 112 G HN 0.561 nan 8.290 nan 0.000 0.540 113 S N 1.113 116.874 115.700 0.101 0.000 2.775 113 S HA 0.656 5.138 4.470 0.020 0.000 0.277 113 S C -1.502 173.139 174.600 0.067 0.000 1.156 113 S CA -0.088 58.170 58.200 0.096 0.000 1.081 113 S CB 0.818 64.059 63.200 0.069 0.000 1.054 113 S HN 0.997 nan 8.310 nan 0.000 0.482 114 P HA 0.109 nan 4.420 nan 0.000 0.267 114 P C -1.110 176.279 177.300 0.147 0.000 1.200 114 P CA -0.296 62.870 63.100 0.109 0.000 0.772 114 P CB 0.220 31.968 31.700 0.080 0.000 0.855 115 Y N 3.132 123.460 120.300 0.047 0.000 2.584 115 Y HA 0.331 4.893 4.550 0.021 0.000 0.351 115 Y C 0.261 176.129 175.900 -0.054 0.000 1.030 115 Y CA -0.261 57.831 58.100 -0.015 0.000 1.332 115 Y CB -0.146 38.306 38.460 -0.013 0.000 1.148 115 Y HN 0.295 nan 8.280 nan 0.000 0.528 116 V N 3.964 123.701 119.914 -0.295 0.000 3.167 116 V HA 0.761 4.893 4.120 0.020 0.000 0.310 116 V C -3.003 172.788 176.094 -0.505 0.000 1.207 116 V CA -3.313 58.790 62.300 -0.329 0.000 1.059 116 V CB 1.960 33.683 31.823 -0.167 0.000 1.079 116 V HN 0.460 nan 8.190 nan 0.000 0.446 117 P HA 0.363 nan 4.420 nan 0.000 0.271 117 P C 0.414 177.256 177.300 -0.765 0.000 1.216 117 P CA 0.326 62.937 63.100 -0.816 0.000 0.776 117 P CB 1.105 32.029 31.700 -1.293 0.000 0.881 118 V N -0.678 118.928 119.914 -0.513 0.000 3.480 118 V HA 0.342 4.474 4.120 0.020 0.000 0.263 118 V C 0.110 176.007 176.094 -0.327 0.000 1.442 118 V CA 0.585 62.672 62.300 -0.356 0.000 1.053 118 V CB -0.392 31.196 31.823 -0.391 0.000 0.846 118 V HN 0.443 nan 8.190 nan 0.000 0.440 119 H N -0.117 119.064 119.070 0.185 0.000 2.894 119 H HA 0.485 5.053 4.556 0.020 0.000 0.367 119 H C -1.866 173.639 175.328 0.295 0.000 1.144 119 H CA -0.838 55.391 56.048 0.302 0.000 1.180 119 H CB 2.451 32.293 29.762 0.134 0.000 1.758 119 H HN 0.266 nan 8.280 nan 0.000 0.541 120 F N 2.502 122.560 119.950 0.181 0.000 2.375 120 F HA 0.099 4.635 4.527 0.014 0.000 0.362 120 F C 1.093 176.866 175.800 -0.044 0.000 1.129 120 F CA -0.323 57.638 58.000 -0.065 0.000 1.154 120 F CB 0.485 39.021 39.000 -0.773 0.000 1.205 120 F HN 0.583 nan 8.300 nan 0.000 0.513 121 D N 4.030 124.269 120.400 -0.268 0.000 2.091 121 D HA 0.250 4.903 4.640 0.020 0.000 0.199 121 D C 0.011 176.220 176.300 -0.151 0.000 0.980 121 D CA 1.580 55.486 54.000 -0.157 0.000 0.831 121 D CB 0.313 41.016 40.800 -0.162 0.000 0.987 121 D HN 0.632 nan 8.370 nan 0.000 0.460 122 A N -1.402 121.184 122.820 -0.391 0.000 2.490 122 A HA 0.522 4.855 4.320 0.020 0.000 0.292 122 A C -1.301 176.172 177.584 -0.184 0.000 1.047 122 A CA -0.247 51.718 52.037 -0.120 0.000 0.632 122 A CB 0.500 19.478 19.000 -0.036 0.000 1.323 122 A HN 0.237 nan 8.150 nan 0.000 0.448 123 S N -0.040 115.717 115.700 0.095 0.000 2.501 123 S HA 0.722 5.204 4.470 0.020 0.000 0.301 123 S C -0.240 174.401 174.600 0.069 0.000 1.096 123 S CA -0.621 57.652 58.200 0.120 0.000 1.063 123 S CB 1.277 64.618 63.200 0.235 0.000 1.042 123 S HN 1.377 nan 8.310 nan 0.000 0.494 124 V N 2.919 122.875 119.914 0.069 0.000 2.732 124 V HA 0.586 4.718 4.120 0.020 0.000 0.297 124 V C 0.539 176.670 176.094 0.063 0.000 1.060 124 V CA 0.237 62.568 62.300 0.052 0.000 1.038 124 V CB 0.353 32.200 31.823 0.041 0.000 1.003 124 V HN 1.183 nan 8.190 nan 0.000 0.481 125 E N 0.000 120.220 120.200 0.034 0.000 2.725 125 E HA 0.000 4.362 4.350 0.020 0.000 0.291 125 E CA 0.000 56.420 56.400 0.033 0.000 0.976 125 E CB 0.000 29.731 29.700 0.052 0.000 0.812 125 E HN 0.000 nan 8.360 nan 0.000 0.440