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 3g71_1_P DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA YGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.705 174.700 0.009 0.000 1.109 1 T CA 0.000 62.100 62.100 0.001 0.000 1.349 1 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 2 D N 2.332 122.740 120.400 0.013 0.000 2.453 2 D HA 0.456 5.096 4.640 -0.000 0.000 0.238 2 D C 0.606 176.930 176.300 0.040 0.000 1.088 2 D CA -0.901 53.111 54.000 0.021 0.000 0.854 2 D CB 0.797 41.605 40.800 0.014 0.000 1.076 2 D HN 0.602 nan 8.370 nan 0.000 0.533 3 L N 2.623 123.887 121.223 0.068 0.000 2.628 3 L HA 0.088 4.428 4.340 -0.000 0.000 0.229 3 L C 1.977 178.934 176.870 0.144 0.000 1.137 3 L CA -0.022 54.904 54.840 0.144 0.000 0.909 3 L CB -0.099 42.116 42.059 0.259 0.000 1.137 3 L HN 0.336 nan 8.230 nan 0.000 0.470 4 S N 0.253 115.988 115.700 0.058 0.000 2.423 4 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 4 S C 2.129 176.750 174.600 0.035 0.000 1.014 4 S CA 0.843 59.055 58.200 0.020 0.000 0.965 4 S CB -0.099 63.101 63.200 -0.000 0.000 0.785 4 S HN 0.386 nan 8.310 nan 0.000 0.495 5 A N 1.450 124.301 122.820 0.052 0.000 1.897 5 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 5 A C 2.281 179.912 177.584 0.078 0.000 1.181 5 A CA 1.384 53.450 52.037 0.049 0.000 0.620 5 A CB -0.724 18.299 19.000 0.037 0.000 0.821 5 A HN 0.496 nan 8.150 nan 0.000 0.443 6 Q N -0.002 119.877 119.800 0.132 0.000 2.119 6 Q HA -0.053 4.287 4.340 -0.000 0.000 0.201 6 Q C 1.969 178.155 176.000 0.311 0.000 0.972 6 Q CA 1.263 57.191 55.803 0.208 0.000 0.847 6 Q CB -0.095 28.777 28.738 0.224 0.000 0.903 6 Q HN 0.408 nan 8.270 nan 0.000 0.433 7 K N 0.248 120.773 120.400 0.208 0.000 2.147 7 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 7 K C 1.946 178.549 176.600 0.005 0.000 1.049 7 K CA 0.984 57.249 56.287 -0.037 0.000 0.936 7 K CB -0.096 32.270 32.500 -0.224 0.000 0.722 7 K HN 0.187 nan 8.250 nan 0.000 0.446 8 R N 0.776 121.295 120.500 0.031 0.000 2.073 8 R HA 0.005 4.345 4.340 -0.000 0.000 0.229 8 R C 2.348 178.674 176.300 0.043 0.000 1.120 8 R CA 0.679 56.793 56.100 0.024 0.000 0.967 8 R CB -0.079 30.233 30.300 0.020 0.000 0.862 8 R HN 0.070 nan 8.270 nan 0.000 0.436 9 L N 0.249 121.512 121.223 0.067 0.000 2.056 9 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 9 L C 2.709 179.627 176.870 0.081 0.000 1.078 9 L CA 1.181 56.060 54.840 0.066 0.000 0.749 9 L CB -0.509 41.588 42.059 0.064 0.000 0.901 9 L HN 0.281 nan 8.230 nan 0.000 0.433 10 A N 0.125 123.023 122.820 0.130 0.000 1.933 10 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 10 A C 2.479 180.124 177.584 0.102 0.000 1.175 10 A CA 1.643 53.773 52.037 0.156 0.000 0.628 10 A CB -0.614 18.574 19.000 0.314 0.000 0.814 10 A HN 0.394 nan 8.150 nan 0.000 0.444 11 A N -0.679 122.182 122.820 0.068 0.000 2.067 11 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 11 A C 1.788 179.393 177.584 0.036 0.000 1.158 11 A CA 1.965 54.026 52.037 0.039 0.000 0.661 11 A CB -0.388 18.620 19.000 0.014 0.000 0.801 11 A HN 0.512 nan 8.150 nan 0.000 0.452 12 D N -1.363 119.059 120.400 0.038 0.000 2.277 12 D HA -0.004 4.636 4.640 -0.000 0.000 0.209 12 D C 1.741 178.061 176.300 0.033 0.000 0.970 12 D CA 0.847 54.865 54.000 0.030 0.000 0.874 12 D CB 0.138 40.954 40.800 0.026 0.000 0.982 12 D HN 0.069 nan 8.370 nan 0.000 0.504 13 V N 0.362 120.301 119.914 0.042 0.000 2.358 13 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 13 V C 2.255 178.374 176.094 0.042 0.000 1.047 13 V CA 1.238 63.563 62.300 0.042 0.000 1.035 13 V CB -0.211 31.641 31.823 0.048 0.000 0.658 13 V HN 0.279 nan 8.190 nan 0.000 0.452 14 L N -0.767 120.486 121.223 0.051 0.000 2.509 14 L HA 0.144 4.484 4.340 -0.000 0.000 0.222 14 L C 0.901 177.794 176.870 0.037 0.000 1.123 14 L CA 0.596 55.466 54.840 0.050 0.000 0.856 14 L CB -0.379 41.719 42.059 0.067 0.000 0.985 14 L HN 0.419 nan 8.230 nan 0.000 0.456 15 D N 0.127 120.546 120.400 0.033 0.000 2.697 15 D HA -0.167 4.473 4.640 -0.000 0.000 0.238 15 D C -0.775 175.538 176.300 0.023 0.000 1.152 15 D CA 0.279 54.294 54.000 0.024 0.000 0.666 15 D CB -0.351 40.461 40.800 0.020 0.000 1.037 15 D HN -0.048 nan 8.370 nan 0.000 0.423 16 V N -0.152 119.777 119.914 0.025 0.000 3.078 16 V HA 0.817 4.937 4.120 -0.000 0.000 0.311 16 V C 1.262 177.365 176.094 0.016 0.000 1.138 16 V CA -0.451 61.862 62.300 0.022 0.000 1.007 16 V CB 2.140 33.982 31.823 0.032 0.000 1.045 16 V HN 0.301 nan 8.190 nan 0.000 0.432 17 G N 0.799 109.605 108.800 0.010 0.000 2.544 17 G HA2 0.227 4.187 3.960 -0.000 0.000 0.242 17 G HA3 0.227 4.187 3.960 -0.000 0.000 0.242 17 G C 0.580 175.476 174.900 -0.006 0.000 1.247 17 G CA -0.215 44.886 45.100 0.002 0.000 0.840 17 G HN 0.837 nan 8.290 nan 0.000 0.578 18 K N 0.777 121.166 120.400 -0.017 0.000 2.218 18 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 18 K C 1.864 178.431 176.600 -0.056 0.000 1.046 18 K CA 1.233 57.496 56.287 -0.041 0.000 0.933 18 K CB 0.050 32.525 32.500 -0.042 0.000 0.728 18 K HN 0.449 nan 8.250 nan 0.000 0.454 19 N N 0.453 119.133 118.700 -0.033 0.000 2.463 19 N HA -0.046 4.694 4.740 -0.000 0.000 0.181 19 N C 1.205 176.707 175.510 -0.012 0.000 1.078 19 N CA 0.558 53.591 53.050 -0.029 0.000 0.902 19 N CB 0.243 38.720 38.487 -0.017 0.000 0.970 19 N HN 0.189 nan 8.380 nan 0.000 0.451 20 R N 0.457 120.955 120.500 -0.002 0.000 2.334 20 R HA 0.137 4.477 4.340 -0.000 0.000 0.212 20 R C 0.324 176.654 176.300 0.050 0.000 0.897 20 R CA -0.103 56.011 56.100 0.023 0.000 1.056 20 R CB 0.696 31.008 30.300 0.020 0.000 1.046 20 R HN -0.077 nan 8.270 nan 0.000 0.513 21 V N 0.885 120.810 119.914 0.019 0.000 2.461 21 V HA 0.184 4.304 4.120 -0.000 0.000 0.275 21 V C -1.110 175.017 176.094 0.055 0.000 1.047 21 V CA -0.612 61.717 62.300 0.048 0.000 0.955 21 V CB 0.720 32.545 31.823 0.003 0.000 0.988 21 V HN 0.263 nan 8.190 nan 0.000 0.471 22 W N 7.912 129.216 121.300 0.007 0.000 2.469 22 W HA 0.688 5.348 4.660 0.000 0.000 0.320 22 W C -1.450 175.246 176.519 0.295 0.000 1.086 22 W CA -0.981 56.397 57.345 0.056 0.000 1.211 22 W CB 1.492 30.987 29.460 0.059 0.000 1.298 22 W HN 0.465 nan 8.180 nan 0.000 0.525 23 F N 5.255 124.815 119.950 -0.650 0.000 2.495 23 F HA 0.236 4.763 4.527 -0.000 0.000 0.327 23 F C 0.484 175.486 175.800 -1.329 0.000 1.103 23 F CA -1.872 55.703 58.000 -0.709 0.000 0.949 23 F CB 1.203 39.976 39.000 -0.379 0.000 1.142 23 F HN 0.311 nan 8.300 nan 0.000 0.457 24 N N 4.670 122.798 118.700 -0.954 0.000 2.452 24 N HA 0.082 4.822 4.740 -0.000 0.000 0.266 24 N C -1.889 173.393 175.510 -0.379 0.000 1.209 24 N CA -0.979 51.586 53.050 -0.808 0.000 0.929 24 N CB 1.556 39.846 38.487 -0.329 0.000 1.063 24 N HN 0.200 nan 8.380 nan 0.000 0.472 25 P HA -0.056 nan 4.420 nan 0.000 0.220 25 P C 0.227 177.486 177.300 -0.069 0.000 1.148 25 P CA 1.230 64.262 63.100 -0.114 0.000 0.803 25 P CB 0.349 32.025 31.700 -0.040 0.000 0.782 26 E N -0.981 119.186 120.200 -0.055 0.000 2.442 26 E HA 0.050 4.400 4.350 -0.000 0.000 0.195 26 E C 1.184 177.754 176.600 -0.050 0.000 1.030 26 E CA 0.257 56.639 56.400 -0.031 0.000 0.869 26 E CB 0.004 29.705 29.700 0.001 0.000 0.857 26 E HN 0.220 nan 8.360 nan 0.000 0.505 27 R N 0.609 121.055 120.500 -0.089 0.000 2.633 27 R HA 0.166 4.506 4.340 -0.000 0.000 0.348 27 R C 1.116 177.335 176.300 -0.135 0.000 1.100 27 R CA -0.060 55.977 56.100 -0.105 0.000 1.068 27 R CB 0.355 30.586 30.300 -0.115 0.000 1.351 27 R HN 0.186 nan 8.270 nan 0.000 0.575 28 Q N -0.052 119.683 119.800 -0.108 0.000 2.096 28 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 28 Q C 2.031 177.979 176.000 -0.087 0.000 0.982 28 Q CA 1.794 57.540 55.803 -0.095 0.000 0.850 28 Q CB -0.050 28.656 28.738 -0.053 0.000 0.901 28 Q HN 0.459 nan 8.270 nan 0.000 0.422 29 G N 0.893 109.652 108.800 -0.068 0.000 2.422 29 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 29 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 29 G C 0.953 175.812 174.900 -0.068 0.000 1.140 29 G CA 0.849 45.915 45.100 -0.056 0.000 0.775 29 G HN 0.254 nan 8.290 nan 0.000 0.545 30 D N 0.383 120.732 120.400 -0.086 0.000 2.234 30 D HA 0.015 4.655 4.640 -0.000 0.000 0.205 30 D C 2.412 178.636 176.300 -0.127 0.000 0.962 30 D CA 0.353 54.298 54.000 -0.092 0.000 0.855 30 D CB 0.186 40.932 40.800 -0.089 0.000 0.951 30 D HN 0.386 nan 8.370 nan 0.000 0.500 31 I N 0.933 121.396 120.570 -0.177 0.000 2.876 31 I HA -0.060 4.110 4.170 -0.000 0.000 0.264 31 I C 2.370 178.396 176.117 -0.153 0.000 1.204 31 I CA 0.219 61.367 61.300 -0.253 0.000 1.485 31 I CB 0.024 37.741 38.000 -0.471 0.000 1.103 31 I HN -0.135 nan 8.210 nan 0.000 0.446 32 A N 0.308 123.069 122.820 -0.098 0.000 2.014 32 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 32 A C 1.684 179.241 177.584 -0.044 0.000 1.163 32 A CA 1.369 53.374 52.037 -0.052 0.000 0.652 32 A CB -0.265 18.713 19.000 -0.038 0.000 0.808 32 A HN 0.288 nan 8.150 nan 0.000 0.449 33 D N 0.037 120.404 120.400 -0.054 0.000 2.350 33 D HA 0.211 4.851 4.640 -0.000 0.000 0.213 33 D C 0.735 177.009 176.300 -0.044 0.000 1.031 33 D CA 0.705 54.679 54.000 -0.042 0.000 0.861 33 D CB -0.017 40.759 40.800 -0.041 0.000 0.926 33 D HN 0.346 nan 8.370 nan 0.000 0.520 34 A N 1.653 124.437 122.820 -0.061 0.000 2.666 34 A HA 0.121 4.441 4.320 -0.000 0.000 0.301 34 A C 1.333 178.898 177.584 -0.033 0.000 1.470 34 A CA -0.185 51.817 52.037 -0.058 0.000 1.159 34 A CB -0.448 18.495 19.000 -0.095 0.000 1.116 34 A HN -0.026 nan 8.150 nan 0.000 0.548 35 I N 1.547 122.104 120.570 -0.022 0.000 2.188 35 I HA -0.052 4.118 4.170 -0.000 0.000 0.237 35 I C 1.954 178.068 176.117 -0.004 0.000 1.073 35 I CA 1.864 63.158 61.300 -0.010 0.000 1.359 35 I CB -1.522 36.473 38.000 -0.009 0.000 1.083 35 I HN 0.651 nan 8.210 nan 0.000 0.412 36 T N -0.974 113.577 114.554 -0.006 0.000 2.824 36 T HA 0.249 4.599 4.350 -0.000 0.000 0.277 36 T C 1.210 175.910 174.700 0.001 0.000 0.975 36 T CA -0.447 61.652 62.100 -0.001 0.000 0.966 36 T CB 1.370 70.237 68.868 -0.002 0.000 1.054 36 T HN 0.091 nan 8.240 nan 0.000 0.533 37 R N -0.256 120.248 120.500 0.006 0.000 2.148 37 R HA 0.016 4.356 4.340 -0.000 0.000 0.223 37 R C 2.277 178.580 176.300 0.006 0.000 1.088 37 R CA 0.953 57.059 56.100 0.011 0.000 0.985 37 R CB -0.209 30.099 30.300 0.014 0.000 0.880 37 R HN 0.712 nan 8.270 nan 0.000 0.451 38 E N 0.771 120.972 120.200 0.002 0.000 2.152 38 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 38 E C 0.981 177.577 176.600 -0.007 0.000 0.983 38 E CA 1.190 57.589 56.400 -0.001 0.000 0.818 38 E CB 0.067 29.766 29.700 -0.002 0.000 0.758 38 E HN 0.157 nan 8.360 nan 0.000 0.467 39 D N -0.876 119.516 120.400 -0.012 0.000 2.149 39 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 39 D C 1.831 178.111 176.300 -0.033 0.000 0.972 39 D CA 0.752 54.737 54.000 -0.024 0.000 0.835 39 D CB -0.019 40.764 40.800 -0.029 0.000 0.966 39 D HN 0.093 nan 8.370 nan 0.000 0.476 40 V N 0.737 120.638 119.914 -0.022 0.000 2.379 40 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 40 V C 2.382 178.473 176.094 -0.006 0.000 1.044 40 V CA 1.317 63.604 62.300 -0.021 0.000 1.036 40 V CB -0.307 31.523 31.823 0.011 0.000 0.664 40 V HN 0.108 nan 8.190 nan 0.000 0.453 41 R N -0.144 120.358 120.500 0.004 0.000 2.120 41 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 41 R C 2.341 178.644 176.300 0.005 0.000 1.123 41 R CA 1.645 57.751 56.100 0.011 0.000 0.975 41 R CB -0.220 30.087 30.300 0.011 0.000 0.866 41 R HN 0.621 nan 8.270 nan 0.000 0.446 42 E N 0.836 121.032 120.200 -0.006 0.000 2.106 42 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 42 E C 1.776 178.368 176.600 -0.013 0.000 0.984 42 E CA 0.717 57.112 56.400 -0.009 0.000 0.806 42 E CB 0.109 29.800 29.700 -0.015 0.000 0.750 42 E HN 0.270 nan 8.360 nan 0.000 0.458 43 L N 0.093 121.299 121.223 -0.028 0.000 2.313 43 L HA -0.079 4.261 4.340 -0.000 0.000 0.214 43 L C 2.191 179.057 176.870 -0.008 0.000 1.119 43 L CA 0.106 54.920 54.840 -0.043 0.000 0.809 43 L CB 0.134 42.130 42.059 -0.105 0.000 0.933 43 L HN 0.086 nan 8.230 nan 0.000 0.449 44 V N -0.574 119.347 119.914 0.013 0.000 2.379 44 V HA -0.216 3.905 4.120 -0.000 0.000 0.245 44 V C 1.902 178.022 176.094 0.043 0.000 1.044 44 V CA 1.582 63.910 62.300 0.046 0.000 1.036 44 V CB -0.342 31.511 31.823 0.050 0.000 0.664 44 V HN 0.396 nan 8.190 nan 0.000 0.453 45 D N -0.019 120.396 120.400 0.026 0.000 2.219 45 D HA -0.126 4.514 4.640 -0.000 0.000 0.205 45 D C 2.102 178.416 176.300 0.024 0.000 0.970 45 D CA 0.921 54.935 54.000 0.023 0.000 0.851 45 D CB -0.065 40.744 40.800 0.014 0.000 0.943 45 D HN 0.524 nan 8.370 nan 0.000 0.488 46 E N -0.486 119.726 120.200 0.020 0.000 2.427 46 E HA 0.103 4.453 4.350 -0.000 0.000 0.196 46 E C 1.295 177.921 176.600 0.044 0.000 1.028 46 E CA 0.478 56.891 56.400 0.021 0.000 0.864 46 E CB 0.270 29.973 29.700 0.005 0.000 0.813 46 E HN 0.300 nan 8.360 nan 0.000 0.514 47 G N 0.454 109.293 108.800 0.064 0.000 2.175 47 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.244 47 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.244 47 G C 1.087 176.101 174.900 0.189 0.000 0.982 47 G CA 0.385 45.552 45.100 0.112 0.000 0.641 47 G HN 0.415 nan 8.290 nan 0.000 0.527 48 A N -0.447 122.440 122.820 0.112 0.000 1.930 48 A HA 0.473 4.793 4.320 -0.000 0.000 0.217 48 A C 1.210 178.829 177.584 0.059 0.000 1.175 48 A CA 1.377 53.448 52.037 0.057 0.000 0.627 48 A CB -0.032 18.929 19.000 -0.066 0.000 0.815 48 A HN 0.810 nan 8.150 nan 0.000 0.443 49 I N 0.170 120.799 120.570 0.097 0.000 2.355 49 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 49 I C -0.474 175.817 176.117 0.291 0.000 0.999 49 I CA -0.167 61.250 61.300 0.194 0.000 1.163 49 I CB 1.460 39.507 38.000 0.079 0.000 1.316 49 I HN 0.327 nan 8.210 nan 0.000 0.454 50 Q N 3.817 123.880 119.800 0.438 0.000 2.484 50 Q HA 0.795 5.135 4.340 -0.000 0.000 0.285 50 Q C -1.029 175.127 176.000 0.260 0.000 1.097 50 Q CA -0.964 55.028 55.803 0.315 0.000 0.802 50 Q CB 3.040 31.951 28.738 0.288 0.000 1.444 50 Q HN 0.745 nan 8.270 nan 0.000 0.429 51 A N 1.593 124.499 122.820 0.144 0.000 2.303 51 A HA 0.536 4.856 4.320 -0.000 0.000 0.320 51 A C -0.881 176.733 177.584 0.051 0.000 1.192 51 A CA -0.509 51.588 52.037 0.100 0.000 0.821 51 A CB 0.805 19.847 19.000 0.070 0.000 1.188 51 A HN 0.545 nan 8.150 nan 0.000 0.492 52 K N 1.447 121.874 120.400 0.046 0.000 2.258 52 K HA 0.223 4.543 4.320 -0.000 0.000 0.264 52 K C -0.453 176.145 176.600 -0.003 0.000 1.007 52 K CA -0.017 56.270 56.287 0.001 0.000 0.941 52 K CB 0.421 32.927 32.500 0.010 0.000 0.966 52 K HN 0.705 nan 8.250 nan 0.000 0.480 53 D N 2.634 123.022 120.400 -0.020 0.000 2.350 53 D HA 0.031 4.671 4.640 -0.000 0.000 0.249 53 D C -0.307 175.988 176.300 -0.009 0.000 1.119 53 D CA -0.063 53.928 54.000 -0.014 0.000 0.886 53 D CB 0.885 41.671 40.800 -0.023 0.000 1.195 53 D HN 0.390 nan 8.370 nan 0.000 0.437 54 K N 0.969 121.367 120.400 -0.004 0.000 2.237 54 K HA 0.237 4.557 4.320 -0.000 0.000 0.270 54 K C 0.197 176.794 176.600 -0.004 0.000 1.015 54 K CA -0.654 55.632 56.287 -0.002 0.000 0.949 54 K CB 1.663 34.163 32.500 0.001 0.000 0.976 54 K HN 0.157 nan 8.250 nan 0.000 0.472 55 K N 1.026 121.424 120.400 -0.003 0.000 2.154 55 K HA 0.247 4.567 4.320 -0.000 0.000 0.264 55 K C -0.542 176.056 176.600 -0.003 0.000 1.008 55 K CA -0.442 55.843 56.287 -0.004 0.000 0.937 55 K CB 1.013 33.511 32.500 -0.003 0.000 1.002 55 K HN 0.895 nan 8.250 nan 0.000 0.469 56 G N 2.551 111.349 108.800 -0.003 0.000 2.687 56 G HA2 0.197 4.157 3.960 -0.000 0.000 0.301 56 G HA3 0.197 4.157 3.960 -0.000 0.000 0.301 56 G C -1.291 173.608 174.900 -0.002 0.000 1.416 56 G CA -0.754 44.344 45.100 -0.002 0.000 1.005 56 G HN 0.606 nan 8.290 nan 0.000 0.509 57 N N 0.829 119.529 118.700 -0.001 0.000 2.483 57 N HA 0.198 4.938 4.740 -0.000 0.000 0.264 57 N C 0.443 175.953 175.510 -0.000 0.000 1.197 57 N CA 0.166 53.215 53.050 -0.000 0.000 0.927 57 N CB 1.109 39.597 38.487 0.001 0.000 1.065 57 N HN 0.308 nan 8.380 nan 0.000 0.461 58 S N 2.162 117.861 115.700 -0.001 0.000 2.481 58 S HA 0.083 4.553 4.470 -0.000 0.000 0.282 58 S C 1.323 175.924 174.600 0.001 0.000 1.243 58 S CA -0.274 57.925 58.200 -0.001 0.000 1.078 58 S CB 0.446 63.645 63.200 -0.001 0.000 0.916 58 S HN 0.379 nan 8.310 nan 0.000 0.495 59 R N 2.395 122.895 120.500 0.001 0.000 2.310 59 R HA 0.048 4.388 4.340 -0.000 0.000 0.202 59 R C 2.184 178.485 176.300 0.002 0.000 0.933 59 R CA 0.168 56.269 56.100 0.002 0.000 1.054 59 R CB -0.168 30.133 30.300 0.002 0.000 0.985 59 R HN 0.765 nan 8.270 nan 0.000 0.489 60 G N 1.201 110.002 108.800 0.001 0.000 2.446 60 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 60 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 60 G C 1.461 176.362 174.900 0.003 0.000 1.168 60 G CA 0.351 45.452 45.100 0.001 0.000 0.771 60 G HN 0.259 nan 8.290 nan 0.000 0.551 61 R N 0.303 120.805 120.500 0.004 0.000 2.189 61 R HA 0.203 4.543 4.340 -0.000 0.000 0.218 61 R C 2.818 179.123 176.300 0.008 0.000 1.074 61 R CA 0.770 56.874 56.100 0.006 0.000 0.991 61 R CB -0.108 30.196 30.300 0.006 0.000 0.883 61 R HN 0.370 nan 8.270 nan 0.000 0.457 62 A N 0.829 123.654 122.820 0.008 0.000 1.935 62 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 62 A C 1.952 179.542 177.584 0.010 0.000 1.178 62 A CA 0.654 52.697 52.037 0.009 0.000 0.640 62 A CB -0.100 18.905 19.000 0.008 0.000 0.825 62 A HN 0.138 nan 8.150 nan 0.000 0.447 63 R N -0.140 120.364 120.500 0.007 0.000 2.096 63 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 63 R C 2.026 178.331 176.300 0.008 0.000 1.127 63 R CA 1.512 57.616 56.100 0.006 0.000 0.968 63 R CB -0.240 30.062 30.300 0.002 0.000 0.861 63 R HN 0.631 nan 8.270 nan 0.000 0.440 64 E N 0.041 120.246 120.200 0.008 0.000 2.150 64 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 64 E C 2.056 178.668 176.600 0.021 0.000 0.985 64 E CA 0.748 57.154 56.400 0.010 0.000 0.814 64 E CB 0.021 29.727 29.700 0.009 0.000 0.752 64 E HN 0.210 nan 8.360 nan 0.000 0.466 65 R N 0.759 121.273 120.500 0.023 0.000 2.115 65 R HA -0.103 4.237 4.340 -0.000 0.000 0.226 65 R C 2.078 178.399 176.300 0.034 0.000 1.100 65 R CA 1.046 57.166 56.100 0.032 0.000 0.980 65 R CB 0.135 30.451 30.300 0.026 0.000 0.875 65 R HN 0.170 nan 8.270 nan 0.000 0.445 66 Q N -0.133 119.682 119.800 0.025 0.000 2.172 66 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 66 Q C 1.811 177.826 176.000 0.026 0.000 0.964 66 Q CA 1.285 57.102 55.803 0.023 0.000 0.855 66 Q CB 0.205 28.952 28.738 0.015 0.000 0.918 66 Q HN 0.262 nan 8.270 nan 0.000 0.444 67 K N 0.310 120.723 120.400 0.023 0.000 2.062 67 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 67 K C 2.001 178.625 176.600 0.040 0.000 1.051 67 K CA 0.743 57.041 56.287 0.018 0.000 0.941 67 K CB 0.154 32.652 32.500 -0.003 0.000 0.719 67 K HN -0.014 nan 8.250 nan 0.000 0.440 68 K N 0.797 121.231 120.400 0.057 0.000 2.057 68 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 68 K C 2.079 178.737 176.600 0.097 0.000 1.049 68 K CA 1.243 57.593 56.287 0.105 0.000 0.931 68 K CB -0.132 32.451 32.500 0.139 0.000 0.714 68 K HN 0.155 nan 8.250 nan 0.000 0.440 69 R N 0.280 120.823 120.500 0.072 0.000 2.148 69 R HA 0.025 4.365 4.340 -0.000 0.000 0.223 69 R C 2.197 178.513 176.300 0.027 0.000 1.088 69 R CA 0.855 56.987 56.100 0.052 0.000 0.985 69 R CB -0.146 30.180 30.300 0.043 0.000 0.880 69 R HN 0.138 nan 8.270 nan 0.000 0.451 70 A N -0.079 122.763 122.820 0.036 0.000 2.016 70 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 70 A C 1.551 179.157 177.584 0.036 0.000 1.162 70 A CA 0.680 52.735 52.037 0.030 0.000 0.662 70 A CB -0.264 18.757 19.000 0.036 0.000 0.812 70 A HN 0.386 nan 8.150 nan 0.000 0.450 71 Y N -0.000 120.225 120.300 -0.124 0.000 2.466 71 Y HA 0.338 4.888 4.550 -0.000 0.000 0.272 71 Y C 1.476 177.208 175.900 -0.279 0.000 1.169 71 Y CA 0.180 58.153 58.100 -0.212 0.000 1.285 71 Y CB -0.101 38.187 38.460 -0.285 0.000 1.078 71 Y HN 0.433 nan 8.280 nan 0.000 0.523 72 G N -0.053 108.628 108.800 -0.197 0.000 2.157 72 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 72 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 72 G C -0.073 174.860 174.900 0.055 0.000 0.979 72 G CA 0.292 45.310 45.100 -0.135 0.000 0.650 72 G HN 0.439 nan 8.290 nan 0.000 0.529 73 H N -0.568 118.522 119.070 0.033 0.000 2.517 73 H HA 0.604 5.160 4.556 -0.000 0.000 0.346 73 H C 1.401 176.751 175.328 0.037 0.000 1.222 73 H CA 0.077 56.154 56.048 0.048 0.000 1.314 73 H CB 0.477 30.300 29.762 0.103 0.000 1.609 73 H HN 0.355 nan 8.280 nan 0.000 0.571 74 Q N -0.648 119.247 119.800 0.158 0.000 2.439 74 Q HA -0.223 4.117 4.340 -0.000 0.000 0.247 74 Q C -0.231 175.804 176.000 0.058 0.000 0.899 74 Q CA 1.072 56.925 55.803 0.083 0.000 1.201 74 Q CB -0.855 27.932 28.738 0.082 0.000 1.608 74 Q HN 0.524 nan 8.270 nan 0.000 0.563 75 K N -0.025 120.409 120.400 0.058 0.000 2.726 75 K HA 0.266 4.586 4.320 -0.000 0.000 0.209 75 K C 0.642 177.258 176.600 0.027 0.000 1.082 75 K CA 0.268 56.578 56.287 0.037 0.000 1.081 75 K CB 1.044 33.564 32.500 0.035 0.000 0.830 75 K HN 0.242 nan 8.250 nan 0.000 0.470 76 G N 0.194 109.008 108.800 0.023 0.000 2.651 76 G HA2 0.228 4.188 3.960 -0.000 0.000 0.260 76 G HA3 0.228 4.188 3.960 -0.000 0.000 0.260 76 G C 1.015 175.921 174.900 0.010 0.000 1.216 76 G CA -0.160 44.948 45.100 0.013 0.000 0.913 76 G HN 0.194 nan 8.290 nan 0.000 0.535 77 A N -0.702 122.122 122.820 0.006 0.000 2.131 77 A HA 0.087 4.407 4.320 -0.000 0.000 0.220 77 A C 2.244 179.831 177.584 0.004 0.000 1.158 77 A CA 1.999 54.039 52.037 0.005 0.000 0.665 77 A CB -0.395 18.607 19.000 0.003 0.000 0.795 77 A HN 1.078 nan 8.150 nan 0.000 0.460 78 G N -2.172 106.631 108.800 0.004 0.000 3.042 78 G HA2 0.267 4.227 3.960 -0.000 0.000 0.212 78 G HA3 0.267 4.227 3.960 -0.000 0.000 0.212 78 G C 1.012 175.916 174.900 0.006 0.000 1.166 78 G CA 0.824 45.926 45.100 0.004 0.000 0.767 78 G HN 0.424 nan 8.290 nan 0.000 0.546 79 S N -0.483 115.222 115.700 0.009 0.000 2.559 79 S HA 0.226 4.696 4.470 -0.000 0.000 0.226 79 S C 0.924 175.530 174.600 0.011 0.000 1.030 79 S CA -0.526 57.680 58.200 0.011 0.000 0.956 79 S CB 0.595 63.804 63.200 0.016 0.000 0.900 79 S HN 0.297 nan 8.310 nan 0.000 0.510 80 R N 1.380 121.885 120.500 0.009 0.000 2.298 80 R HA 0.345 4.685 4.340 -0.000 0.000 0.310 80 R C 0.447 176.751 176.300 0.006 0.000 1.068 80 R CA -0.076 56.029 56.100 0.008 0.000 0.957 80 R CB 0.722 31.027 30.300 0.007 0.000 1.003 80 R HN -0.065 nan 8.270 nan 0.000 0.454 81 K N 1.221 121.625 120.400 0.006 0.000 2.387 81 K HA 0.160 4.480 4.320 -0.000 0.000 0.197 81 K C 0.700 177.303 176.600 0.004 0.000 1.127 81 K CA 0.404 56.695 56.287 0.005 0.000 0.950 81 K CB 0.717 33.220 32.500 0.005 0.000 1.017 81 K HN 0.702 nan 8.250 nan 0.000 0.519 82 G N 0.655 109.458 108.800 0.005 0.000 2.504 82 G HA2 0.254 4.214 3.960 -0.000 0.000 0.288 82 G HA3 0.254 4.214 3.960 -0.000 0.000 0.288 82 G C -0.781 174.122 174.900 0.004 0.000 1.182 82 G CA -0.366 44.736 45.100 0.004 0.000 0.894 82 G HN 0.053 nan 8.290 nan 0.000 0.521 83 K N -0.117 120.285 120.400 0.003 0.000 2.187 83 K HA 0.440 4.760 4.320 -0.000 0.000 0.247 83 K C 1.556 178.157 176.600 0.003 0.000 1.019 83 K CA 0.555 56.843 56.287 0.002 0.000 0.893 83 K CB 0.711 33.212 32.500 0.001 0.000 1.025 83 K HN 0.378 nan 8.250 nan 0.000 0.500 84 A N 1.753 124.574 122.820 0.002 0.000 1.865 84 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 84 A C 1.989 179.576 177.584 0.005 0.000 1.191 84 A CA 2.197 54.236 52.037 0.004 0.000 0.623 84 A CB -1.533 17.469 19.000 0.002 0.000 0.826 84 A HN 0.853 nan 8.150 nan 0.000 0.444 85 G N -1.429 107.373 108.800 0.004 0.000 2.625 85 G HA2 0.167 4.127 3.960 -0.000 0.000 0.214 85 G HA3 0.167 4.127 3.960 -0.000 0.000 0.214 85 G C 1.347 176.251 174.900 0.007 0.000 1.132 85 G CA 1.199 46.302 45.100 0.005 0.000 0.782 85 G HN 0.803 nan 8.290 nan 0.000 0.538 86 A N 0.590 123.414 122.820 0.006 0.000 1.943 86 A HA 0.239 4.559 4.320 -0.000 0.000 0.213 86 A C 2.371 179.960 177.584 0.008 0.000 1.181 86 A CA 0.693 52.733 52.037 0.006 0.000 0.653 86 A CB -0.103 18.900 19.000 0.005 0.000 0.833 86 A HN 0.297 nan 8.150 nan 0.000 0.451 87 R N -1.038 119.467 120.500 0.008 0.000 2.115 87 R HA 0.038 4.378 4.340 -0.000 0.000 0.226 87 R C 0.777 177.083 176.300 0.011 0.000 1.100 87 R CA 1.112 57.217 56.100 0.009 0.000 0.980 87 R CB 0.082 30.387 30.300 0.008 0.000 0.875 87 R HN 0.583 nan 8.270 nan 0.000 0.445 88 Q N 0.730 120.537 119.800 0.012 0.000 2.275 88 Q HA 0.127 4.467 4.340 -0.000 0.000 0.258 88 Q C -1.577 174.435 176.000 0.019 0.000 0.960 88 Q CA -0.377 55.435 55.803 0.016 0.000 0.801 88 Q CB 1.536 30.284 28.738 0.016 0.000 1.302 88 Q HN 0.124 nan 8.270 nan 0.000 0.433 89 N N 1.929 120.643 118.700 0.022 0.000 2.452 89 N HA -0.030 4.710 4.740 -0.000 0.000 0.266 89 N C 1.059 176.592 175.510 0.039 0.000 1.175 89 N CA 0.533 53.599 53.050 0.026 0.000 0.945 89 N CB 0.913 39.416 38.487 0.026 0.000 1.063 89 N HN 0.752 nan 8.380 nan 0.000 0.472 90 S N 4.091 119.812 115.700 0.035 0.000 2.382 90 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 90 S C 1.706 176.358 174.600 0.087 0.000 1.027 90 S CA 0.702 58.931 58.200 0.048 0.000 0.991 90 S CB -0.078 63.133 63.200 0.018 0.000 0.823 90 S HN 0.597 nan 8.310 nan 0.000 0.469 91 K N 1.096 121.540 120.400 0.074 0.000 2.097 91 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 91 K C 2.129 178.825 176.600 0.160 0.000 1.050 91 K CA 1.432 57.789 56.287 0.117 0.000 0.938 91 K CB -0.291 32.251 32.500 0.071 0.000 0.718 91 K HN 0.593 nan 8.250 nan 0.000 0.442 92 E N 0.223 120.482 120.200 0.098 0.000 2.150 92 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 92 E C 1.463 178.105 176.600 0.071 0.000 0.985 92 E CA 1.124 57.568 56.400 0.073 0.000 0.814 92 E CB 0.026 29.753 29.700 0.045 0.000 0.752 92 E HN 0.264 nan 8.360 nan 0.000 0.466 93 D N -0.131 120.323 120.400 0.091 0.000 2.183 93 D HA -0.148 4.492 4.640 -0.000 0.000 0.203 93 D C 1.444 177.817 176.300 0.120 0.000 0.969 93 D CA 0.656 54.706 54.000 0.082 0.000 0.842 93 D CB -0.069 40.777 40.800 0.078 0.000 0.957 93 D HN 0.307 nan 8.370 nan 0.000 0.484 94 W N 1.367 122.659 121.300 -0.014 0.000 2.476 94 W HA -0.043 4.617 4.660 -0.000 0.000 0.281 94 W C 1.324 177.831 176.519 -0.020 0.000 1.230 94 W CA 0.756 58.089 57.345 -0.020 0.000 1.287 94 W CB 0.000 29.446 29.460 -0.024 0.000 1.108 94 W HN -0.002 nan 8.180 nan 0.000 0.567 95 E N 0.334 120.510 120.200 -0.040 0.000 2.106 95 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 95 E C 2.377 178.871 176.600 -0.177 0.000 0.984 95 E CA 1.627 57.935 56.400 -0.154 0.000 0.806 95 E CB -0.378 29.317 29.700 -0.007 0.000 0.750 95 E HN 0.043 nan 8.360 nan 0.000 0.458 96 S N 0.295 115.937 115.700 -0.097 0.000 2.355 96 S HA -0.131 4.339 4.470 -0.000 0.000 0.222 96 S C 1.951 176.475 174.600 -0.127 0.000 1.031 96 S CA 1.040 59.190 58.200 -0.083 0.000 0.993 96 S CB 0.029 63.208 63.200 -0.035 0.000 0.859 96 S HN 0.124 nan 8.310 nan 0.000 0.453 97 R N 0.233 120.647 120.500 -0.144 0.000 2.070 97 R HA 0.037 4.377 4.340 -0.000 0.000 0.233 97 R C 2.230 178.360 176.300 -0.284 0.000 1.137 97 R CA 1.527 57.530 56.100 -0.162 0.000 0.945 97 R CB -0.392 29.854 30.300 -0.091 0.000 0.845 97 R HN 0.372 nan 8.270 nan 0.000 0.430 98 I N 0.824 121.069 120.570 -0.543 0.000 2.546 98 I HA -0.180 3.990 4.170 -0.000 0.000 0.255 98 I C 1.993 177.870 176.117 -0.400 0.000 1.163 98 I CA 1.219 62.131 61.300 -0.647 0.000 1.457 98 I CB -0.338 36.891 38.000 -1.285 0.000 1.092 98 I HN 0.186 nan 8.210 nan 0.000 0.434 99 R N 0.140 120.458 120.500 -0.304 0.000 2.090 99 R HA -0.047 4.293 4.340 -0.000 0.000 0.228 99 R C 2.295 178.520 176.300 -0.124 0.000 1.110 99 R CA 1.276 57.269 56.100 -0.178 0.000 0.973 99 R CB -0.155 30.068 30.300 -0.129 0.000 0.869 99 R HN 0.304 nan 8.270 nan 0.000 0.440 100 A N 0.876 123.620 122.820 -0.126 0.000 1.898 100 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 100 A C 1.967 179.502 177.584 -0.082 0.000 1.181 100 A CA 1.077 53.063 52.037 -0.085 0.000 0.620 100 A CB -0.276 18.678 19.000 -0.076 0.000 0.819 100 A HN 0.290 nan 8.150 nan 0.000 0.442 101 Q N -0.859 118.870 119.800 -0.118 0.000 2.167 101 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 101 Q C 2.194 178.140 176.000 -0.089 0.000 0.970 101 Q CA 1.209 56.946 55.803 -0.110 0.000 0.855 101 Q CB -0.076 28.589 28.738 -0.122 0.000 0.911 101 Q HN 0.601 nan 8.270 nan 0.000 0.438 102 R N -0.702 119.735 120.500 -0.105 0.000 2.200 102 R HA 0.011 4.351 4.340 -0.000 0.000 0.208 102 R C 1.879 178.224 176.300 0.075 0.000 1.033 102 R CA 1.088 57.175 56.100 -0.022 0.000 1.000 102 R CB 0.213 30.469 30.300 -0.073 0.000 0.906 102 R HN 0.129 nan 8.270 nan 0.000 0.462 103 T N 0.539 115.105 114.554 0.020 0.000 2.978 103 T HA -0.045 4.305 4.350 -0.000 0.000 0.262 103 T C 1.577 176.297 174.700 0.034 0.000 1.063 103 T CA 0.900 63.019 62.100 0.031 0.000 1.140 103 T CB 0.086 68.954 68.868 0.001 0.000 0.886 103 T HN 0.019 nan 8.240 nan 0.000 0.470 104 K N 1.563 121.973 120.400 0.016 0.000 2.031 104 K HA 0.162 4.482 4.320 -0.000 0.000 0.205 104 K C 1.955 178.586 176.600 0.051 0.000 1.049 104 K CA 1.087 57.381 56.287 0.011 0.000 0.939 104 K CB -0.638 31.848 32.500 -0.024 0.000 0.717 104 K HN 0.252 nan 8.250 nan 0.000 0.438 105 L N 0.170 121.453 121.223 0.101 0.000 2.201 105 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 105 L C 2.638 179.691 176.870 0.304 0.000 1.105 105 L CA 0.991 55.969 54.840 0.230 0.000 0.775 105 L CB -0.298 41.929 42.059 0.279 0.000 0.913 105 L HN 0.214 nan 8.230 nan 0.000 0.440 106 R N 0.322 120.953 120.500 0.219 0.000 2.119 106 R HA -0.116 4.224 4.340 -0.000 0.000 0.222 106 R C 1.991 178.288 176.300 -0.006 0.000 1.088 106 R CA 1.021 57.173 56.100 0.087 0.000 0.984 106 R CB 0.141 30.501 30.300 0.100 0.000 0.884 106 R HN 0.404 nan 8.270 nan 0.000 0.447 107 E N 0.250 120.461 120.200 0.019 0.000 2.112 107 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 107 E C 1.861 178.455 176.600 -0.010 0.000 0.979 107 E CA 0.808 57.206 56.400 -0.003 0.000 0.814 107 E CB 0.087 29.788 29.700 0.002 0.000 0.762 107 E HN 0.306 nan 8.360 nan 0.000 0.460 108 L N 0.573 121.802 121.223 0.010 0.000 2.376 108 L HA -0.064 4.276 4.340 -0.000 0.000 0.219 108 L C 2.544 179.407 176.870 -0.010 0.000 1.133 108 L CA 0.604 55.450 54.840 0.011 0.000 0.816 108 L CB -0.208 41.874 42.059 0.038 0.000 0.933 108 L HN 0.062 nan 8.230 nan 0.000 0.449 109 R N 0.195 120.659 120.500 -0.060 0.000 2.112 109 R HA -0.091 4.249 4.340 -0.000 0.000 0.216 109 R C 1.505 177.736 176.300 -0.115 0.000 1.080 109 R CA 1.104 57.119 56.100 -0.141 0.000 0.996 109 R CB 0.170 30.234 30.300 -0.394 0.000 0.902 109 R HN 0.206 nan 8.270 nan 0.000 0.449 110 D N 0.248 120.590 120.400 -0.097 0.000 2.224 110 D HA -0.111 4.529 4.640 -0.000 0.000 0.205 110 D C 1.325 177.598 176.300 -0.046 0.000 0.965 110 D CA 0.926 54.883 54.000 -0.071 0.000 0.852 110 D CB 0.134 40.898 40.800 -0.059 0.000 0.947 110 D HN 0.322 nan 8.370 nan 0.000 0.494 111 E N -0.787 119.391 120.200 -0.037 0.000 2.285 111 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 111 E C 1.246 177.833 176.600 -0.022 0.000 0.997 111 E CA 0.634 57.020 56.400 -0.024 0.000 0.845 111 E CB 0.185 29.875 29.700 -0.016 0.000 0.782 111 E HN 0.288 nan 8.360 nan 0.000 0.491 112 G N -0.059 108.724 108.800 -0.027 0.000 2.175 112 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 112 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 112 G C 1.053 175.947 174.900 -0.010 0.000 0.982 112 G CA 0.685 45.772 45.100 -0.021 0.000 0.641 112 G HN 0.329 nan 8.290 nan 0.000 0.527 113 T N 0.330 114.881 114.554 -0.005 0.000 2.788 113 T HA 0.170 4.520 4.350 -0.000 0.000 0.268 113 T C 1.128 175.838 174.700 0.017 0.000 1.044 113 T CA 1.262 63.365 62.100 0.005 0.000 1.139 113 T CB 0.098 68.970 68.868 0.006 0.000 0.867 113 T HN 0.408 nan 8.240 nan 0.000 0.454 114 L N 1.404 122.641 121.223 0.024 0.000 2.346 114 L HA 0.470 4.810 4.340 -0.000 0.000 0.274 114 L C 0.154 177.046 176.870 0.038 0.000 1.007 114 L CA -0.946 53.926 54.840 0.053 0.000 0.818 114 L CB 2.046 44.170 42.059 0.107 0.000 1.284 114 L HN 0.115 nan 8.230 nan 0.000 0.424 115 S N -0.682 115.051 115.700 0.054 0.000 2.646 115 S HA 0.191 4.661 4.470 -0.000 0.000 0.276 115 S C 0.943 175.590 174.600 0.078 0.000 1.222 115 S CA -0.275 57.949 58.200 0.040 0.000 1.014 115 S CB 1.584 64.805 63.200 0.036 0.000 0.991 115 S HN 0.680 nan 8.310 nan 0.000 0.533 116 S N 0.559 116.287 115.700 0.046 0.000 2.584 116 S HA -0.085 4.385 4.470 -0.000 0.000 0.240 116 S C 1.355 176.033 174.600 0.131 0.000 0.975 116 S CA 0.686 58.937 58.200 0.085 0.000 0.949 116 S CB -1.001 62.211 63.200 0.020 0.000 0.761 116 S HN 0.870 nan 8.310 nan 0.000 0.536 117 S N 0.989 116.753 115.700 0.106 0.000 2.545 117 S HA 0.123 4.593 4.470 -0.000 0.000 0.232 117 S C 1.826 176.490 174.600 0.107 0.000 1.070 117 S CA -0.255 58.000 58.200 0.090 0.000 0.923 117 S CB -0.409 62.827 63.200 0.061 0.000 0.806 117 S HN 0.491 nan 8.310 nan 0.000 0.506 118 Q N 0.127 120.000 119.800 0.121 0.000 2.123 118 Q HA 0.012 4.352 4.340 -0.000 0.000 0.199 118 Q C 1.911 178.011 176.000 0.167 0.000 0.966 118 Q CA 1.412 57.292 55.803 0.128 0.000 0.845 118 Q CB -0.382 28.422 28.738 0.111 0.000 0.907 118 Q HN 0.705 nan 8.270 nan 0.000 0.439 119 Y N 1.534 121.870 120.300 0.060 0.000 2.145 119 Y HA -0.267 4.283 4.550 -0.000 0.000 0.286 119 Y C 2.387 178.349 175.900 0.103 0.000 1.145 119 Y CA 1.808 59.951 58.100 0.072 0.000 1.148 119 Y CB -0.026 38.455 38.460 0.036 0.000 0.981 119 Y HN -0.118 nan 8.280 nan 0.000 0.507 120 R N 0.744 121.262 120.500 0.029 0.000 2.120 120 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 120 R C 1.816 178.115 176.300 -0.002 0.000 1.123 120 R CA 2.068 58.132 56.100 -0.060 0.000 0.975 120 R CB -0.843 29.480 30.300 0.038 0.000 0.866 120 R HN 0.537 nan 8.270 nan 0.000 0.446 121 D N -1.042 119.390 120.400 0.053 0.000 2.183 121 D HA -0.044 4.596 4.640 -0.000 0.000 0.203 121 D C 1.579 177.945 176.300 0.111 0.000 0.969 121 D CA 0.914 54.966 54.000 0.085 0.000 0.842 121 D CB 0.183 41.050 40.800 0.111 0.000 0.957 121 D HN 0.243 nan 8.370 nan 0.000 0.484 122 L N -0.773 120.515 121.223 0.108 0.000 2.162 122 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 122 L C 1.949 178.902 176.870 0.138 0.000 1.086 122 L CA 0.442 55.379 54.840 0.162 0.000 0.778 122 L CB -0.400 41.724 42.059 0.110 0.000 0.928 122 L HN 0.156 nan 8.230 nan 0.000 0.446 123 Y N 1.282 121.476 120.300 -0.177 0.000 2.181 123 Y HA -0.286 4.264 4.550 -0.000 0.000 0.288 123 Y C 2.169 178.018 175.900 -0.085 0.000 1.146 123 Y CA 1.781 59.747 58.100 -0.223 0.000 1.164 123 Y CB 0.063 38.225 38.460 -0.497 0.000 0.982 123 Y HN 0.203 nan 8.280 nan 0.000 0.515 124 D N -0.191 120.306 120.400 0.163 0.000 2.219 124 D HA -0.118 4.522 4.640 -0.000 0.000 0.205 124 D C 1.871 178.181 176.300 0.018 0.000 0.970 124 D CA 1.231 55.294 54.000 0.104 0.000 0.851 124 D CB -0.110 40.741 40.800 0.085 0.000 0.943 124 D HN 0.360 nan 8.370 nan 0.000 0.488 125 K N 0.203 120.605 120.400 0.004 0.000 2.167 125 K HA 0.103 4.423 4.320 -0.000 0.000 0.203 125 K C 2.001 178.472 176.600 -0.215 0.000 1.052 125 K CA 0.774 56.978 56.287 -0.137 0.000 0.956 125 K CB 0.127 32.517 32.500 -0.183 0.000 0.735 125 K HN 0.003 nan 8.250 nan 0.000 0.451 126 A N 0.847 123.665 122.820 -0.004 0.000 1.929 126 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 126 A C 2.239 179.808 177.584 -0.025 0.000 1.176 126 A CA 1.646 53.706 52.037 0.037 0.000 0.628 126 A CB -0.781 18.257 19.000 0.062 0.000 0.816 126 A HN 0.394 nan 8.150 nan 0.000 0.444 127 G N -1.108 107.656 108.800 -0.059 0.000 2.598 127 G HA2 0.218 4.178 3.960 -0.000 0.000 0.215 127 G HA3 0.218 4.178 3.960 -0.000 0.000 0.215 127 G C 1.116 176.093 174.900 0.129 0.000 1.131 127 G CA 0.982 46.111 45.100 0.049 0.000 0.785 127 G HN 0.690 nan 8.290 nan 0.000 0.539 128 G N -0.722 108.096 108.800 0.030 0.000 3.126 128 G HA2 0.393 4.353 3.960 -0.000 0.000 0.224 128 G HA3 0.393 4.353 3.960 -0.000 0.000 0.224 128 G C 1.024 175.897 174.900 -0.047 0.000 1.142 128 G CA 0.429 45.513 45.100 -0.027 0.000 0.759 128 G HN 1.205 nan 8.290 nan 0.000 0.550 129 G N 0.619 109.440 108.800 0.035 0.000 2.289 129 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.280 129 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.280 129 G C 0.684 175.488 174.900 -0.161 0.000 1.089 129 G CA 0.342 45.474 45.100 0.055 0.000 0.939 129 G HN 0.346 nan 8.290 nan 0.000 0.499 130 E N -1.121 118.810 120.200 -0.449 0.000 2.385 130 E HA 0.151 4.501 4.350 -0.000 0.000 0.194 130 E C 0.610 176.751 176.600 -0.764 0.000 1.013 130 E CA 0.574 56.547 56.400 -0.712 0.000 0.866 130 E CB 0.191 29.247 29.700 -1.073 0.000 0.832 130 E HN 0.655 nan 8.360 nan 0.000 0.500 131 F N 0.660 120.566 119.950 -0.075 0.000 2.458 131 F HA 0.260 4.787 4.527 -0.000 0.000 0.336 131 F C 1.225 177.015 175.800 -0.016 0.000 1.114 131 F CA -1.083 56.881 58.000 -0.061 0.000 0.987 131 F CB 1.421 40.371 39.000 -0.084 0.000 1.130 131 F HN -0.307 nan 8.300 nan 0.000 0.458 132 D N 0.681 121.177 120.400 0.160 0.000 2.106 132 D HA -0.047 4.593 4.640 -0.000 0.000 0.203 132 D C 1.041 177.395 176.300 0.091 0.000 0.977 132 D CA 1.345 55.407 54.000 0.104 0.000 0.844 132 D CB -0.062 40.783 40.800 0.075 0.000 1.002 132 D HN 0.495 nan 8.370 nan 0.000 0.461 133 S N -1.037 114.712 115.700 0.082 0.000 2.806 133 S HA 0.395 4.865 4.470 -0.000 0.000 0.315 133 S C 1.114 175.726 174.600 0.021 0.000 1.127 133 S CA -0.730 57.493 58.200 0.039 0.000 0.918 133 S CB 1.575 64.790 63.200 0.025 0.000 1.240 133 S HN -0.113 nan 8.310 nan 0.000 0.552 134 V N 1.021 120.926 119.914 -0.015 0.000 2.548 134 V HA 0.005 4.125 4.120 -0.000 0.000 0.249 134 V C 2.877 178.942 176.094 -0.047 0.000 1.055 134 V CA 2.022 64.293 62.300 -0.048 0.000 1.065 134 V CB -1.533 30.263 31.823 -0.045 0.000 0.681 134 V HN 0.950 nan 8.190 nan 0.000 0.462 135 A N -0.063 122.747 122.820 -0.018 0.000 1.969 135 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 135 A C 2.002 179.590 177.584 0.006 0.000 1.169 135 A CA 1.985 54.017 52.037 -0.007 0.000 0.635 135 A CB -0.528 18.474 19.000 0.004 0.000 0.810 135 A HN 0.540 nan 8.150 nan 0.000 0.445 136 D N -1.000 119.418 120.400 0.029 0.000 2.269 136 D HA -0.064 4.576 4.640 -0.000 0.000 0.208 136 D C 1.696 178.034 176.300 0.063 0.000 0.963 136 D CA 0.764 54.815 54.000 0.084 0.000 0.864 136 D CB -0.039 40.840 40.800 0.132 0.000 0.936 136 D HN 0.320 nan 8.370 nan 0.000 0.505 137 L N 0.581 121.735 121.223 -0.114 0.000 2.068 137 L HA 0.042 4.382 4.340 -0.000 0.000 0.204 137 L C 1.765 178.485 176.870 -0.250 0.000 1.076 137 L CA 1.673 56.210 54.840 -0.504 0.000 0.753 137 L CB -0.493 41.222 42.059 -0.574 0.000 0.910 137 L HN -0.067 nan 8.230 nan 0.000 0.439 138 E N -0.380 119.748 120.200 -0.121 0.000 2.110 138 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 138 E C 2.181 178.777 176.600 -0.006 0.000 0.988 138 E CA 1.035 57.401 56.400 -0.056 0.000 0.804 138 E CB -0.149 29.528 29.700 -0.039 0.000 0.745 138 E HN 0.454 nan 8.360 nan 0.000 0.458 139 R N -0.556 119.959 120.500 0.025 0.000 2.285 139 R HA -0.108 4.232 4.340 -0.000 0.000 0.213 139 R C 1.639 178.004 176.300 0.108 0.000 1.068 139 R CA 0.727 56.862 56.100 0.059 0.000 1.004 139 R CB 0.005 30.348 30.300 0.072 0.000 0.873 139 R HN 0.285 nan 8.270 nan 0.000 0.467 140 Y N 0.224 120.519 120.300 -0.008 0.000 2.441 140 Y HA 0.100 4.650 4.550 0.000 0.000 0.288 140 Y C 1.787 177.692 175.900 0.008 0.000 1.118 140 Y CA 0.551 58.676 58.100 0.043 0.000 1.215 140 Y CB 0.183 38.729 38.460 0.143 0.000 1.118 140 Y HN -0.154 nan 8.280 nan 0.000 0.547 141 I N 0.175 120.783 120.570 0.063 0.000 2.179 141 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 141 I C 0.115 176.202 176.117 -0.050 0.000 1.088 141 I CA 1.293 62.593 61.300 0.001 0.000 1.357 141 I CB -0.429 37.572 38.000 0.001 0.000 1.051 141 I HN 0.076 nan 8.210 nan 0.000 0.409 142 D N 2.800 123.178 120.400 -0.037 0.000 2.498 142 D HA 0.422 5.062 4.640 -0.000 0.000 0.229 142 D C 0.456 176.719 176.300 -0.062 0.000 1.188 142 D CA 0.698 54.675 54.000 -0.038 0.000 1.028 142 D CB -0.064 40.724 40.800 -0.020 0.000 1.087 142 D HN 0.387 nan 8.370 nan 0.000 0.510 143 A N 0.000 122.767 122.820 -0.088 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.972 52.037 -0.108 0.000 0.836 143 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486