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 3izs_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MAKQSLDVSS DRRKARKAYF TAPSSQRRVL LSAPLSKELR AQYGIKALPI DATA SEQUENCE RRDDEVLVVR GSKKGQEGKI SSVYRLKFAV QVDKVTKEKV NGASVPINLH DATA SEQUENCE PSKLVITKLH LDKDRKALIQ RKG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 A N 0.924 123.752 122.820 0.013 0.000 2.287 2 A HA 0.625 4.945 4.320 -0.000 0.000 0.273 2 A C -0.170 177.421 177.584 0.011 0.000 1.091 2 A CA 0.435 52.479 52.037 0.012 0.000 0.817 2 A CB -0.022 18.985 19.000 0.012 0.000 1.069 2 A HN 0.874 nan 8.150 nan 0.000 0.492 3 K N 0.333 120.739 120.400 0.009 0.000 3.311 3 K HA -0.182 4.138 4.320 -0.000 0.000 0.270 3 K C -0.534 176.070 176.600 0.007 0.000 0.927 3 K CA 1.338 57.630 56.287 0.008 0.000 0.706 3 K CB -1.639 30.865 32.500 0.008 0.000 1.418 3 K HN 0.546 nan 8.250 nan 0.000 0.459 4 Q N 1.751 121.555 119.800 0.007 0.000 2.286 4 Q HA 0.219 4.559 4.340 -0.000 0.000 0.265 4 Q C -0.153 175.849 176.000 0.004 0.000 1.080 4 Q CA 0.851 56.657 55.803 0.006 0.000 0.906 4 Q CB 1.164 29.905 28.738 0.006 0.000 1.227 4 Q HN 0.754 nan 8.270 nan 0.000 0.409 5 S N 1.098 116.800 115.700 0.004 0.000 2.724 5 S HA 0.512 4.981 4.470 -0.000 0.000 0.278 5 S C -0.463 174.138 174.600 0.002 0.000 1.190 5 S CA -1.098 57.104 58.200 0.003 0.000 0.860 5 S CB 0.212 63.414 63.200 0.003 0.000 1.206 5 S HN 0.519 nan 8.310 nan 0.000 0.507 6 L N 0.791 122.015 121.223 0.001 0.000 2.363 6 L HA 0.768 5.108 4.340 -0.000 0.000 0.286 6 L C -0.840 176.030 176.870 0.000 0.000 1.106 6 L CA -0.184 54.656 54.840 0.001 0.000 0.859 6 L CB -0.556 41.503 42.059 0.000 0.000 1.223 6 L HN 0.820 nan 8.230 nan 0.000 0.446 7 D N 2.441 122.841 120.400 -0.000 0.000 2.671 7 D HA 0.293 4.933 4.640 -0.000 0.000 0.273 7 D C -1.300 174.998 176.300 -0.003 0.000 1.264 7 D CA -0.562 53.437 54.000 -0.001 0.000 0.788 7 D CB 2.410 43.210 40.800 0.001 0.000 1.324 7 D HN 0.264 nan 8.370 nan 0.000 0.424 8 V N 0.752 120.663 119.914 -0.005 0.000 2.328 8 V HA 0.639 4.759 4.120 -0.000 0.000 0.278 8 V C 0.100 176.188 176.094 -0.010 0.000 1.021 8 V CA 0.276 62.570 62.300 -0.009 0.000 0.838 8 V CB -0.031 31.786 31.823 -0.011 0.000 0.999 8 V HN 0.877 nan 8.190 nan 0.000 0.447 9 S N 3.932 119.625 115.700 -0.011 0.000 2.453 9 S HA 0.174 4.644 4.470 -0.000 0.000 0.287 9 S C -0.142 174.455 174.600 -0.004 0.000 0.698 9 S CA 0.209 58.401 58.200 -0.014 0.000 1.407 9 S CB 0.025 63.219 63.200 -0.011 0.000 1.728 9 S HN 0.800 nan 8.310 nan 0.000 0.434 10 S N 0.879 116.579 115.700 -0.001 0.000 4.703 10 S HA 0.680 5.150 4.470 -0.000 0.000 0.171 10 S C -1.506 173.105 174.600 0.018 0.000 1.296 10 S CA 0.421 58.628 58.200 0.010 0.000 1.062 10 S CB 0.374 63.580 63.200 0.011 0.000 2.076 10 S HN 1.449 nan 8.310 nan 0.000 0.699 11 D N 0.118 120.531 120.400 0.022 0.000 3.385 11 D HA -0.042 4.598 4.640 -0.000 0.000 0.128 11 D C 0.008 176.319 176.300 0.020 0.000 0.834 11 D CA 0.016 54.023 54.000 0.012 0.000 1.906 11 D CB -0.321 40.477 40.800 -0.003 0.000 1.914 11 D HN 0.263 nan 8.370 nan 0.000 0.878 12 R N 2.451 122.969 120.500 0.030 0.000 2.075 12 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 12 R C 1.877 178.199 176.300 0.036 0.000 1.126 12 R CA 1.540 57.666 56.100 0.044 0.000 0.963 12 R CB 0.155 30.479 30.300 0.041 0.000 0.858 12 R HN 0.338 nan 8.270 nan 0.000 0.435 13 R N 0.680 121.192 120.500 0.020 0.000 2.083 13 R HA -0.141 4.199 4.340 -0.000 0.000 0.237 13 R C 2.394 178.698 176.300 0.006 0.000 1.137 13 R CA 1.683 57.792 56.100 0.014 0.000 0.951 13 R CB -0.353 29.951 30.300 0.007 0.000 0.851 13 R HN 0.086 nan 8.270 nan 0.000 0.434 14 K N 0.939 121.335 120.400 -0.007 0.000 2.057 14 K HA -0.009 4.311 4.320 -0.000 0.000 0.206 14 K C 1.948 178.514 176.600 -0.057 0.000 1.050 14 K CA 1.594 57.862 56.287 -0.031 0.000 0.935 14 K CB -0.101 32.375 32.500 -0.041 0.000 0.715 14 K HN 0.206 nan 8.250 nan 0.000 0.439 15 A N 1.921 124.715 122.820 -0.043 0.000 1.930 15 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 15 A C 2.255 179.837 177.584 -0.004 0.000 1.175 15 A CA 0.962 52.943 52.037 -0.092 0.000 0.627 15 A CB -0.437 18.600 19.000 0.062 0.000 0.815 15 A HN 0.196 nan 8.150 nan 0.000 0.443 16 R N 0.343 120.903 120.500 0.100 0.000 2.075 16 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 16 R C 2.227 178.627 176.300 0.166 0.000 1.126 16 R CA 1.855 58.059 56.100 0.172 0.000 0.963 16 R CB -0.476 29.906 30.300 0.137 0.000 0.858 16 R HN 0.715 nan 8.270 nan 0.000 0.435 17 K N -0.144 120.302 120.400 0.076 0.000 2.057 17 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 17 K C 1.858 178.493 176.600 0.060 0.000 1.050 17 K CA 1.483 57.807 56.287 0.062 0.000 0.935 17 K CB -0.092 32.418 32.500 0.016 0.000 0.715 17 K HN 0.088 nan 8.250 nan 0.000 0.439 18 A N 0.430 123.233 122.820 -0.029 0.000 1.855 18 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 18 A C 1.940 179.486 177.584 -0.064 0.000 1.191 18 A CA 1.139 53.110 52.037 -0.110 0.000 0.613 18 A CB -0.817 18.011 19.000 -0.287 0.000 0.829 18 A HN 0.415 nan 8.150 nan 0.000 0.442 19 Y N -2.024 118.325 120.300 0.082 0.000 2.243 19 Y HA -0.016 4.534 4.550 -0.000 0.000 0.293 19 Y C 2.122 178.065 175.900 0.072 0.000 1.124 19 Y CA 0.710 58.846 58.100 0.060 0.000 1.159 19 Y CB -0.798 37.695 38.460 0.056 0.000 1.008 19 Y HN 0.365 nan 8.280 nan 0.000 0.527 20 F N -0.016 120.053 119.950 0.198 0.000 2.051 20 F HA -0.256 4.271 4.527 -0.000 0.000 0.296 20 F C 2.679 178.547 175.800 0.113 0.000 1.122 20 F CA 2.293 60.380 58.000 0.144 0.000 1.201 20 F CB -0.749 38.310 39.000 0.099 0.000 0.978 20 F HN -0.076 nan 8.300 nan 0.000 0.472 21 T N -0.193 114.558 114.554 0.328 0.000 2.857 21 T HA 0.159 4.509 4.350 -0.000 0.000 0.266 21 T C 0.503 175.290 174.700 0.145 0.000 1.048 21 T CA 0.771 63.013 62.100 0.236 0.000 1.139 21 T CB -0.906 68.056 68.868 0.158 0.000 0.874 21 T HN 0.596 nan 8.240 nan 0.000 0.455 22 A N 2.251 125.140 122.820 0.114 0.000 2.132 22 A HA -0.074 4.246 4.320 -0.000 0.000 0.570 22 A C -2.221 175.402 177.584 0.065 0.000 0.379 22 A CA 0.048 52.135 52.037 0.082 0.000 0.549 22 A CB -0.964 18.091 19.000 0.092 0.000 3.263 22 A HN 0.431 nan 8.150 nan 0.000 0.453 23 P HA 0.292 nan 4.420 nan 0.000 0.274 23 P C 1.069 178.398 177.300 0.047 0.000 1.256 23 P CA 0.127 63.252 63.100 0.040 0.000 0.795 23 P CB 0.713 32.427 31.700 0.023 0.000 1.038 24 S N 0.538 116.266 115.700 0.047 0.000 2.387 24 S HA -0.169 4.301 4.470 -0.000 0.000 0.230 24 S C 1.999 176.628 174.600 0.048 0.000 1.035 24 S CA 2.179 60.414 58.200 0.058 0.000 1.014 24 S CB -1.018 62.210 63.200 0.046 0.000 0.836 24 S HN 0.714 nan 8.310 nan 0.000 0.466 25 S N 1.770 117.485 115.700 0.024 0.000 2.368 25 S HA -0.143 4.326 4.470 -0.000 0.000 0.225 25 S C 1.801 176.397 174.600 -0.008 0.000 1.030 25 S CA 0.828 59.030 58.200 0.003 0.000 0.999 25 S CB -0.525 62.678 63.200 0.006 0.000 0.844 25 S HN 0.518 nan 8.310 nan 0.000 0.459 26 Q N 0.816 120.626 119.800 0.016 0.000 2.230 26 Q HA 0.049 4.389 4.340 -0.000 0.000 0.202 26 Q C 2.299 178.296 176.000 -0.005 0.000 0.963 26 Q CA 0.839 56.667 55.803 0.042 0.000 0.866 26 Q CB -0.121 28.665 28.738 0.079 0.000 0.931 26 Q HN 0.578 nan 8.270 nan 0.000 0.452 27 R N 0.099 120.593 120.500 -0.010 0.000 2.152 27 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 27 R C 2.103 178.222 176.300 -0.302 0.000 1.117 27 R CA 0.848 56.899 56.100 -0.081 0.000 0.981 27 R CB -0.165 30.256 30.300 0.201 0.000 0.870 27 R HN 0.108 nan 8.270 nan 0.000 0.451 28 R N 0.396 120.807 120.500 -0.148 0.000 2.073 28 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 28 R C 1.924 178.098 176.300 -0.210 0.000 1.134 28 R CA 1.538 57.546 56.100 -0.153 0.000 0.952 28 R CB -0.166 30.098 30.300 -0.060 0.000 0.850 28 R HN 0.086 nan 8.270 nan 0.000 0.433 29 V N 0.932 120.746 119.914 -0.166 0.000 2.427 29 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 29 V C 2.031 177.961 176.094 -0.274 0.000 1.051 29 V CA 1.179 63.389 62.300 -0.150 0.000 1.048 29 V CB -0.347 31.442 31.823 -0.057 0.000 0.666 29 V HN 0.245 nan 8.190 nan 0.000 0.456 30 L N -0.722 120.246 121.223 -0.426 0.000 2.265 30 L HA -0.084 4.256 4.340 -0.000 0.000 0.215 30 L C 2.083 178.286 176.870 -1.111 0.000 1.117 30 L CA 1.455 55.860 54.840 -0.726 0.000 0.782 30 L CB -0.817 40.788 42.059 -0.758 0.000 0.914 30 L HN 0.266 nan 8.230 nan 0.000 0.441 31 L N -1.282 119.378 121.223 -0.940 0.000 2.275 31 L HA -0.054 4.286 4.340 -0.000 0.000 0.215 31 L C 0.923 177.649 176.870 -0.241 0.000 1.119 31 L CA 0.091 54.590 54.840 -0.568 0.000 0.790 31 L CB 0.038 41.959 42.059 -0.228 0.000 0.919 31 L HN 0.145 nan 8.230 nan 0.000 0.443 32 S N 0.505 116.057 115.700 -0.246 0.000 2.533 32 S HA 0.444 4.914 4.470 -0.000 0.000 0.282 32 S C 0.061 174.586 174.600 -0.125 0.000 1.304 32 S CA -0.210 57.902 58.200 -0.147 0.000 1.063 32 S CB 1.085 64.207 63.200 -0.130 0.000 0.881 32 S HN 0.341 nan 8.310 nan 0.000 0.493 33 A N 4.789 127.568 122.820 -0.067 0.000 2.386 33 A HA 0.798 5.118 4.320 -0.000 0.000 0.311 33 A C -2.868 174.701 177.584 -0.024 0.000 1.068 33 A CA -2.175 49.837 52.037 -0.041 0.000 0.743 33 A CB 0.953 19.945 19.000 -0.013 0.000 1.258 33 A HN 0.510 nan 8.150 nan 0.000 0.429 34 P HA 0.218 nan 4.420 nan 0.000 0.268 34 P C -0.433 176.871 177.300 0.007 0.000 1.205 34 P CA 0.190 63.287 63.100 -0.005 0.000 0.771 34 P CB 0.593 32.292 31.700 -0.002 0.000 0.858 35 L N 1.577 122.810 121.223 0.016 0.000 2.439 35 L HA 0.237 4.577 4.340 -0.000 0.000 0.259 35 L C 1.291 178.179 176.870 0.029 0.000 1.129 35 L CA -0.472 54.387 54.840 0.032 0.000 0.803 35 L CB 0.803 42.895 42.059 0.055 0.000 1.161 35 L HN 0.473 nan 8.230 nan 0.000 0.462 36 S N -0.007 115.715 115.700 0.036 0.000 2.614 36 S HA 0.130 4.600 4.470 -0.000 0.000 0.265 36 S C 0.700 175.319 174.600 0.031 0.000 1.303 36 S CA -0.680 57.538 58.200 0.029 0.000 1.000 36 S CB 1.381 64.599 63.200 0.029 0.000 0.935 36 S HN 0.613 nan 8.310 nan 0.000 0.551 37 K N 0.455 120.866 120.400 0.018 0.000 2.097 37 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 37 K C 1.693 178.294 176.600 0.002 0.000 1.049 37 K CA 1.508 57.801 56.287 0.009 0.000 0.933 37 K CB -0.201 32.300 32.500 0.003 0.000 0.717 37 K HN 0.690 nan 8.250 nan 0.000 0.442 38 E N 0.658 120.862 120.200 0.006 0.000 2.077 38 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 38 E C 1.834 178.419 176.600 -0.025 0.000 0.989 38 E CA 1.169 57.564 56.400 -0.010 0.000 0.800 38 E CB -0.118 29.584 29.700 0.003 0.000 0.746 38 E HN 0.263 nan 8.360 nan 0.000 0.452 39 L N 0.241 121.489 121.223 0.042 0.000 2.083 39 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 39 L C 2.424 179.342 176.870 0.080 0.000 1.083 39 L CA 1.144 56.062 54.840 0.130 0.000 0.752 39 L CB -0.403 41.805 42.059 0.248 0.000 0.899 39 L HN 0.045 nan 8.230 nan 0.000 0.433 40 R N 0.220 120.746 120.500 0.043 0.000 2.096 40 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 40 R C 2.473 178.763 176.300 -0.017 0.000 1.127 40 R CA 1.304 57.422 56.100 0.030 0.000 0.968 40 R CB -0.446 29.865 30.300 0.018 0.000 0.861 40 R HN 0.377 nan 8.270 nan 0.000 0.440 41 A N 0.935 123.720 122.820 -0.058 0.000 1.898 41 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 41 A C 2.017 179.510 177.584 -0.153 0.000 1.181 41 A CA 1.160 53.145 52.037 -0.086 0.000 0.620 41 A CB -0.254 18.698 19.000 -0.081 0.000 0.819 41 A HN 0.302 nan 8.150 nan 0.000 0.442 42 Q N -1.786 117.831 119.800 -0.304 0.000 2.033 42 Q HA -0.103 4.237 4.340 -0.000 0.000 0.196 42 Q C 1.886 177.592 176.000 -0.489 0.000 0.970 42 Q CA 1.662 57.162 55.803 -0.505 0.000 0.828 42 Q CB -0.238 27.933 28.738 -0.944 0.000 0.895 42 Q HN 0.805 nan 8.270 nan 0.000 0.440 43 Y N -0.746 119.552 120.300 -0.003 0.000 2.365 43 Y HA 0.175 4.725 4.550 -0.000 0.000 0.293 43 Y C 1.549 177.445 175.900 -0.005 0.000 1.119 43 Y CA 0.725 58.822 58.100 -0.004 0.000 1.203 43 Y CB -0.129 38.329 38.460 -0.004 0.000 1.026 43 Y HN 0.222 nan 8.280 nan 0.000 0.549 44 G N 0.929 109.768 108.800 0.066 0.000 2.212 44 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.255 44 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.255 44 G C -0.223 174.707 174.900 0.050 0.000 1.062 44 G CA 0.354 45.476 45.100 0.038 0.000 0.815 44 G HN 0.383 nan 8.290 nan 0.000 0.497 45 I N -1.934 118.676 120.570 0.066 0.000 2.994 45 I HA 0.642 4.812 4.170 -0.000 0.000 0.306 45 I C 0.930 177.070 176.117 0.038 0.000 1.195 45 I CA -1.449 59.877 61.300 0.044 0.000 1.001 45 I CB 1.266 39.290 38.000 0.041 0.000 1.244 45 I HN -0.016 nan 8.210 nan 0.000 0.437 46 K N 3.921 124.333 120.400 0.019 0.000 2.116 46 K HA 0.437 4.757 4.320 -0.000 0.000 0.203 46 K C -0.042 176.564 176.600 0.009 0.000 1.052 46 K CA 0.842 57.136 56.287 0.012 0.000 0.952 46 K CB 0.014 32.515 32.500 0.002 0.000 0.729 46 K HN 0.497 nan 8.250 nan 0.000 0.446 47 A N 0.362 123.183 122.820 0.001 0.000 2.574 47 A HA 0.671 4.991 4.320 -0.000 0.000 0.297 47 A C -1.742 175.831 177.584 -0.018 0.000 1.062 47 A CA -1.016 51.014 52.037 -0.012 0.000 0.686 47 A CB 1.094 20.075 19.000 -0.031 0.000 1.285 47 A HN 0.110 nan 8.150 nan 0.000 0.403 48 L N -1.086 120.121 121.223 -0.026 0.000 2.491 48 L HA 0.896 5.236 4.340 -0.000 0.000 0.254 48 L C -2.948 173.893 176.870 -0.048 0.000 1.048 48 L CA -2.374 52.444 54.840 -0.037 0.000 0.855 48 L CB 0.572 42.609 42.059 -0.036 0.000 1.466 48 L HN 0.348 nan 8.230 nan 0.000 0.409 49 P HA 0.366 nan 4.420 nan 0.000 0.271 49 P C -0.725 176.557 177.300 -0.029 0.000 1.218 49 P CA -0.001 63.069 63.100 -0.050 0.000 0.780 49 P CB 0.764 32.434 31.700 -0.049 0.000 0.901 50 I N -0.889 119.676 120.570 -0.007 0.000 2.947 50 I HA 0.684 4.854 4.170 -0.000 0.000 0.314 50 I C 0.313 176.430 176.117 0.001 0.000 1.028 50 I CA -1.323 59.975 61.300 -0.002 0.000 1.077 50 I CB 2.075 40.082 38.000 0.012 0.000 1.274 50 I HN 0.223 nan 8.210 nan 0.000 0.485 51 R N 1.137 121.632 120.500 -0.008 0.000 3.018 51 R HA 0.489 4.829 4.340 -0.000 0.000 0.243 51 R C 0.444 176.728 176.300 -0.026 0.000 1.315 51 R CA -0.819 55.274 56.100 -0.012 0.000 1.039 51 R CB 1.966 32.264 30.300 -0.004 0.000 1.315 51 R HN 0.798 nan 8.270 nan 0.000 0.492 52 R N -0.298 120.179 120.500 -0.038 0.000 2.146 52 R HA 0.030 4.370 4.340 -0.000 0.000 0.206 52 R C 0.485 176.739 176.300 -0.077 0.000 1.049 52 R CA 1.124 57.191 56.100 -0.055 0.000 1.029 52 R CB 0.102 30.369 30.300 -0.055 0.000 0.949 52 R HN 0.522 nan 8.270 nan 0.000 0.471 53 D N 0.877 121.212 120.400 -0.109 0.000 2.347 53 D HA -0.021 4.619 4.640 -0.000 0.000 0.215 53 D C -0.217 175.959 176.300 -0.206 0.000 0.976 53 D CA 0.627 54.493 54.000 -0.224 0.000 0.884 53 D CB 0.032 40.537 40.800 -0.492 0.000 0.915 53 D HN 0.169 nan 8.370 nan 0.000 0.526 54 D N 0.744 121.083 120.400 -0.102 0.000 2.372 54 D HA 0.182 4.822 4.640 -0.000 0.000 0.243 54 D C 0.351 176.618 176.300 -0.054 0.000 1.297 54 D CA 0.300 54.265 54.000 -0.059 0.000 0.958 54 D CB 0.611 41.397 40.800 -0.023 0.000 1.114 54 D HN 0.045 nan 8.370 nan 0.000 0.496 55 E N -0.610 119.573 120.200 -0.029 0.000 2.288 55 E HA 0.598 4.948 4.350 -0.000 0.000 0.268 55 E C -1.254 175.342 176.600 -0.006 0.000 0.885 55 E CA -0.940 55.448 56.400 -0.020 0.000 0.767 55 E CB 3.032 32.725 29.700 -0.012 0.000 1.220 55 E HN 0.071 nan 8.360 nan 0.000 0.427 56 V N 2.860 122.772 119.914 -0.004 0.000 2.971 56 V HA 0.549 4.669 4.120 -0.000 0.000 0.309 56 V C -1.886 174.211 176.094 0.004 0.000 1.130 56 V CA -0.818 61.484 62.300 0.002 0.000 0.964 56 V CB 1.755 33.579 31.823 0.002 0.000 1.029 56 V HN 0.566 nan 8.190 nan 0.000 0.427 57 L N 5.408 126.637 121.223 0.009 0.000 2.329 57 L HA 0.873 5.212 4.340 -0.000 0.000 0.279 57 L C -0.507 176.370 176.870 0.012 0.000 1.014 57 L CA -0.437 54.409 54.840 0.009 0.000 0.814 57 L CB 1.710 43.775 42.059 0.010 0.000 1.257 57 L HN 0.377 nan 8.230 nan 0.000 0.424 58 V N 4.188 124.109 119.914 0.012 0.000 2.455 58 V HA 0.168 4.288 4.120 -0.000 0.000 0.273 58 V C 1.180 177.284 176.094 0.015 0.000 1.045 58 V CA -0.288 62.021 62.300 0.016 0.000 0.976 58 V CB 0.888 32.720 31.823 0.015 0.000 0.993 58 V HN 0.857 nan 8.190 nan 0.000 0.475 59 V N 4.566 124.491 119.914 0.018 0.000 2.436 59 V HA -0.020 4.100 4.120 -0.000 0.000 0.240 59 V C 2.305 178.410 176.094 0.018 0.000 1.040 59 V CA 0.899 63.209 62.300 0.017 0.000 1.052 59 V CB -0.561 31.272 31.823 0.018 0.000 0.707 59 V HN 0.766 nan 8.190 nan 0.000 0.469 60 R N 0.975 121.489 120.500 0.023 0.000 2.057 60 R HA 0.114 4.454 4.340 -0.000 0.000 0.229 60 R C 1.477 177.788 176.300 0.018 0.000 1.136 60 R CA 1.184 57.298 56.100 0.023 0.000 0.952 60 R CB -1.046 29.272 30.300 0.031 0.000 0.848 60 R HN 0.578 nan 8.270 nan 0.000 0.430 61 G N -1.856 106.956 108.800 0.019 0.000 2.508 61 G HA2 0.050 4.010 3.960 -0.000 0.000 0.278 61 G HA3 0.050 4.010 3.960 -0.000 0.000 0.278 61 G C 0.558 175.465 174.900 0.012 0.000 1.389 61 G CA -0.007 45.103 45.100 0.016 0.000 1.050 61 G HN 0.242 nan 8.290 nan 0.000 0.522 62 S N -0.838 114.868 115.700 0.010 0.000 2.447 62 S HA -0.063 4.407 4.470 -0.000 0.000 0.233 62 S C 2.240 176.845 174.600 0.008 0.000 1.006 62 S CA 1.135 59.340 58.200 0.008 0.000 0.957 62 S CB -0.267 62.937 63.200 0.007 0.000 0.773 62 S HN 0.415 nan 8.310 nan 0.000 0.507 63 K N 1.842 122.248 120.400 0.010 0.000 2.209 63 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 63 K C 0.885 177.491 176.600 0.010 0.000 1.048 63 K CA 0.363 56.655 56.287 0.010 0.000 0.940 63 K CB -0.580 31.927 32.500 0.011 0.000 0.729 63 K HN 0.496 nan 8.250 nan 0.000 0.451 64 K N 0.493 120.900 120.400 0.011 0.000 2.578 64 K HA -0.153 4.167 4.320 -0.000 0.000 0.279 64 K C 0.798 177.403 176.600 0.008 0.000 0.983 64 K CA 1.306 57.599 56.287 0.010 0.000 1.078 64 K CB 0.004 32.510 32.500 0.010 0.000 0.852 64 K HN 0.399 nan 8.250 nan 0.000 0.490 65 G N 2.239 111.044 108.800 0.008 0.000 2.213 65 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.226 65 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.226 65 G C -0.135 174.768 174.900 0.006 0.000 0.992 65 G CA 0.144 45.248 45.100 0.007 0.000 0.632 65 G HN 0.646 nan 8.290 nan 0.000 0.511 66 Q N 0.558 120.362 119.800 0.006 0.000 2.260 66 Q HA 0.616 4.956 4.340 -0.000 0.000 0.242 66 Q C -0.275 175.728 176.000 0.005 0.000 0.932 66 Q CA 0.002 55.808 55.803 0.005 0.000 0.891 66 Q CB 1.033 29.773 28.738 0.004 0.000 1.222 66 Q HN 0.535 nan 8.270 nan 0.000 0.453 67 E N -0.131 120.070 120.200 0.002 0.000 2.317 67 E HA 0.734 5.084 4.350 -0.000 0.000 0.270 67 E C -0.882 175.717 176.600 -0.003 0.000 0.885 67 E CA -0.718 55.683 56.400 0.001 0.000 0.760 67 E CB 2.214 31.914 29.700 0.001 0.000 1.227 67 E HN 0.740 nan 8.360 nan 0.000 0.434 68 G N 1.361 110.157 108.800 -0.006 0.000 2.506 68 G HA2 0.227 4.187 3.960 -0.000 0.000 0.292 68 G HA3 0.227 4.187 3.960 -0.000 0.000 0.292 68 G C -1.317 173.572 174.900 -0.018 0.000 1.425 68 G CA -0.813 44.281 45.100 -0.011 0.000 0.788 68 G HN 0.118 nan 8.290 nan 0.000 0.490 69 K N 0.185 120.569 120.400 -0.026 0.000 2.202 69 K HA 0.315 4.635 4.320 -0.000 0.000 0.264 69 K C 0.243 176.823 176.600 -0.033 0.000 1.010 69 K CA -0.493 55.771 56.287 -0.037 0.000 0.940 69 K CB 2.069 34.539 32.500 -0.049 0.000 0.983 69 K HN 0.616 nan 8.250 nan 0.000 0.475 70 I N 0.222 120.769 120.570 -0.038 0.000 2.352 70 I HA -0.016 4.154 4.170 -0.000 0.000 0.290 70 I C 1.226 177.316 176.117 -0.045 0.000 1.036 70 I CA 0.276 61.555 61.300 -0.035 0.000 1.336 70 I CB 1.260 39.241 38.000 -0.031 0.000 1.407 70 I HN 0.551 nan 8.210 nan 0.000 0.497 71 S N 4.163 119.838 115.700 -0.041 0.000 2.357 71 S HA 0.063 4.533 4.470 -0.000 0.000 0.221 71 S C 0.740 175.297 174.600 -0.071 0.000 1.031 71 S CA 1.001 59.175 58.200 -0.043 0.000 0.982 71 S CB 0.015 63.202 63.200 -0.022 0.000 0.853 71 S HN 0.836 nan 8.310 nan 0.000 0.458 72 S N -1.390 114.251 115.700 -0.097 0.000 2.615 72 S HA 0.616 5.086 4.470 -0.000 0.000 0.269 72 S C -1.720 172.763 174.600 -0.194 0.000 1.161 72 S CA -0.641 57.446 58.200 -0.188 0.000 0.817 72 S CB 1.899 64.918 63.200 -0.301 0.000 1.131 72 S HN 0.120 nan 8.310 nan 0.000 0.467 73 V N 1.765 121.508 119.914 -0.285 0.000 2.735 73 V HA 0.545 4.665 4.120 -0.000 0.000 0.310 73 V C -1.854 173.941 176.094 -0.498 0.000 1.061 73 V CA -0.472 61.638 62.300 -0.317 0.000 0.913 73 V CB 1.769 33.479 31.823 -0.189 0.000 1.005 73 V HN 0.867 nan 8.190 nan 0.000 0.428 74 Y N 4.512 124.624 120.300 -0.313 0.000 2.369 74 Y HA 0.436 4.986 4.550 -0.000 0.000 0.337 74 Y C 1.097 176.798 175.900 -0.331 0.000 0.961 74 Y CA -0.204 57.758 58.100 -0.230 0.000 1.186 74 Y CB 1.482 39.835 38.460 -0.179 0.000 1.139 74 Y HN 0.592 nan 8.280 nan 0.000 0.494 75 R N 1.959 122.428 120.500 -0.051 0.000 2.062 75 R HA -0.111 4.229 4.340 -0.000 0.000 0.229 75 R C 1.298 177.687 176.300 0.147 0.000 1.128 75 R CA 1.457 57.602 56.100 0.075 0.000 0.960 75 R CB -0.035 30.328 30.300 0.105 0.000 0.855 75 R HN 0.724 nan 8.270 nan 0.000 0.432 76 L N 0.828 122.123 121.223 0.120 0.000 1.989 76 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 76 L C 0.867 177.784 176.870 0.078 0.000 1.071 76 L CA 1.665 56.569 54.840 0.107 0.000 0.749 76 L CB -0.366 41.753 42.059 0.100 0.000 0.890 76 L HN -0.041 nan 8.230 nan 0.000 0.431 77 K N -0.359 120.064 120.400 0.038 0.000 2.367 77 K HA 0.200 4.520 4.320 -0.000 0.000 0.263 77 K C -1.096 175.476 176.600 -0.047 0.000 1.000 77 K CA -0.527 55.758 56.287 -0.004 0.000 0.891 77 K CB 0.303 32.803 32.500 0.001 0.000 1.117 77 K HN -0.139 nan 8.250 nan 0.000 0.443 78 F N 4.072 124.003 119.950 -0.032 0.000 2.506 78 F HA 0.403 4.930 4.527 -0.000 0.000 0.369 78 F C -0.090 175.718 175.800 0.013 0.000 1.114 78 F CA 0.669 58.657 58.000 -0.021 0.000 1.121 78 F CB -0.019 38.935 39.000 -0.076 0.000 1.104 78 F HN 0.681 nan 8.300 nan 0.000 0.564 79 A N 4.747 127.053 122.820 -0.858 0.000 2.609 79 A HA 0.748 5.068 4.320 -0.000 0.000 0.291 79 A C -1.675 175.629 177.584 -0.467 0.000 1.096 79 A CA -0.388 51.415 52.037 -0.390 0.000 0.684 79 A CB 1.578 20.506 19.000 -0.120 0.000 1.282 79 A HN 0.994 nan 8.150 nan 0.000 0.412 80 V N -0.137 119.659 119.914 -0.197 0.000 2.925 80 V HA 0.757 4.877 4.120 -0.000 0.000 0.311 80 V C -1.307 174.758 176.094 -0.049 0.000 1.104 80 V CA -0.435 61.790 62.300 -0.125 0.000 0.954 80 V CB 1.948 33.744 31.823 -0.044 0.000 1.022 80 V HN 0.971 nan 8.190 nan 0.000 0.427 81 Q N 3.643 123.423 119.800 -0.034 0.000 2.316 81 Q HA 0.757 5.097 4.340 -0.000 0.000 0.264 81 Q C -1.216 174.776 176.000 -0.013 0.000 0.987 81 Q CA -0.764 55.036 55.803 -0.005 0.000 0.852 81 Q CB 2.547 31.297 28.738 0.021 0.000 1.287 81 Q HN 0.734 nan 8.270 nan 0.000 0.448 82 V N 1.027 120.938 119.914 -0.005 0.000 2.667 82 V HA 0.209 4.329 4.120 -0.000 0.000 0.308 82 V C -0.409 175.681 176.094 -0.007 0.000 1.048 82 V CA -0.905 61.390 62.300 -0.008 0.000 0.928 82 V CB 1.996 33.817 31.823 -0.004 0.000 1.004 82 V HN 0.753 nan 8.190 nan 0.000 0.444 83 D N 2.235 122.628 120.400 -0.011 0.000 2.424 83 D HA 0.203 4.843 4.640 -0.000 0.000 0.244 83 D C 0.730 177.026 176.300 -0.006 0.000 1.134 83 D CA 0.400 54.394 54.000 -0.009 0.000 0.881 83 D CB 0.364 41.154 40.800 -0.015 0.000 1.191 83 D HN 0.643 nan 8.370 nan 0.000 0.445 84 K N 0.476 120.874 120.400 -0.003 0.000 3.529 84 K HA -0.155 4.165 4.320 -0.000 0.000 0.313 84 K C -0.471 176.129 176.600 0.000 0.000 1.316 84 K CA 0.775 57.062 56.287 -0.001 0.000 0.988 84 K CB -1.617 30.882 32.500 -0.002 0.000 1.252 84 K HN 0.230 nan 8.250 nan 0.000 0.438 85 V N 2.459 122.374 119.914 0.001 0.000 2.270 85 V HA 0.252 4.372 4.120 -0.000 0.000 0.263 85 V C 0.413 176.510 176.094 0.005 0.000 1.066 85 V CA 0.254 62.556 62.300 0.004 0.000 0.857 85 V CB 0.801 32.627 31.823 0.005 0.000 1.099 85 V HN 0.328 nan 8.190 nan 0.000 0.476 86 T N 1.686 116.243 114.554 0.004 0.000 2.865 86 T HA 0.831 5.181 4.350 -0.000 0.000 0.294 86 T C -0.767 173.935 174.700 0.003 0.000 1.119 86 T CA -1.030 61.072 62.100 0.004 0.000 1.007 86 T CB 2.948 71.817 68.868 0.003 0.000 1.225 86 T HN 0.283 nan 8.240 nan 0.000 0.515 87 K N -0.399 120.003 120.400 0.002 0.000 2.352 87 K HA 0.656 4.976 4.320 -0.000 0.000 0.240 87 K C -1.212 175.389 176.600 0.000 0.000 1.017 87 K CA -0.860 55.428 56.287 0.002 0.000 0.851 87 K CB 2.054 34.555 32.500 0.001 0.000 1.261 87 K HN 0.794 nan 8.250 nan 0.000 0.451 88 E N 1.212 121.412 120.200 -0.000 0.000 2.210 88 E HA 0.276 4.626 4.350 -0.000 0.000 0.266 88 E C -0.907 175.692 176.600 -0.001 0.000 0.883 88 E CA -0.642 55.758 56.400 -0.001 0.000 0.761 88 E CB 1.154 30.854 29.700 -0.000 0.000 1.156 88 E HN 0.360 nan 8.360 nan 0.000 0.412 89 K N 1.688 122.086 120.400 -0.002 0.000 2.117 89 K HA 0.140 4.460 4.320 -0.000 0.000 0.240 89 K C 0.829 177.428 176.600 -0.002 0.000 1.031 89 K CA -0.534 55.752 56.287 -0.003 0.000 0.909 89 K CB 1.010 33.507 32.500 -0.004 0.000 1.097 89 K HN 0.247 nan 8.250 nan 0.000 0.492 90 V N 1.952 121.865 119.914 -0.002 0.000 2.358 90 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 90 V C 1.850 177.943 176.094 -0.002 0.000 1.047 90 V CA 2.071 64.370 62.300 -0.002 0.000 1.035 90 V CB -0.613 31.209 31.823 -0.002 0.000 0.658 90 V HN 0.774 nan 8.190 nan 0.000 0.452 91 N N 0.512 119.211 118.700 -0.002 0.000 2.205 91 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 91 N C 1.579 177.088 175.510 -0.002 0.000 1.015 91 N CA 1.652 54.700 53.050 -0.002 0.000 0.862 91 N CB -0.300 38.185 38.487 -0.003 0.000 0.986 91 N HN 0.694 nan 8.380 nan 0.000 0.429 92 G N -0.087 108.712 108.800 -0.002 0.000 2.229 92 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.189 92 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.189 92 G C 0.164 175.063 174.900 -0.001 0.000 1.000 92 G CA 0.107 45.206 45.100 -0.001 0.000 0.663 92 G HN 0.756 nan 8.290 nan 0.000 0.493 93 A N 0.243 123.062 122.820 -0.002 0.000 2.445 93 A HA 0.694 5.014 4.320 -0.000 0.000 0.242 93 A C 0.719 178.302 177.584 -0.002 0.000 1.075 93 A CA 1.187 53.223 52.037 -0.002 0.000 0.777 93 A CB 0.771 19.770 19.000 -0.002 0.000 1.013 93 A HN 1.614 nan 8.150 nan 0.000 0.493 94 S N 0.599 116.298 115.700 -0.001 0.000 2.454 94 S HA 0.625 5.095 4.470 -0.000 0.000 0.306 94 S C -0.489 174.111 174.600 0.000 0.000 1.100 94 S CA -0.027 58.173 58.200 -0.000 0.000 1.087 94 S CB 0.648 63.848 63.200 0.000 0.000 1.019 94 S HN 1.919 nan 8.310 nan 0.000 0.480 95 V N 2.624 122.538 119.914 -0.000 0.000 3.040 95 V HA 0.849 4.969 4.120 -0.000 0.000 0.312 95 V C -2.811 173.285 176.094 0.003 0.000 1.115 95 V CA -2.593 59.707 62.300 0.001 0.000 0.998 95 V CB 1.647 33.468 31.823 -0.003 0.000 1.042 95 V HN 0.735 nan 8.190 nan 0.000 0.433 96 P HA 0.346 nan 4.420 nan 0.000 0.272 96 P C -0.613 176.691 177.300 0.007 0.000 1.230 96 P CA -0.092 63.014 63.100 0.010 0.000 0.788 96 P CB 1.206 32.918 31.700 0.021 0.000 0.949 97 I N 1.299 121.874 120.570 0.008 0.000 2.378 97 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 97 I C -0.353 175.770 176.117 0.011 0.000 0.992 97 I CA -1.021 60.284 61.300 0.007 0.000 1.154 97 I CB 0.873 38.878 38.000 0.008 0.000 1.315 97 I HN 0.217 nan 8.210 nan 0.000 0.448 98 N N 7.185 125.890 118.700 0.009 0.000 2.508 98 N HA 0.371 5.111 4.740 -0.000 0.000 0.264 98 N C -1.257 174.267 175.510 0.024 0.000 1.216 98 N CA -0.108 52.949 53.050 0.012 0.000 0.943 98 N CB 0.622 39.113 38.487 0.006 0.000 1.113 98 N HN 0.335 nan 8.380 nan 0.000 0.447 99 L N 1.473 122.714 121.223 0.030 0.000 2.381 99 L HA 0.346 4.686 4.340 -0.000 0.000 0.268 99 L C -0.201 176.734 176.870 0.108 0.000 0.997 99 L CA -0.666 54.211 54.840 0.061 0.000 0.818 99 L CB 1.220 43.305 42.059 0.044 0.000 1.310 99 L HN 0.631 nan 8.230 nan 0.000 0.416 100 H N 4.385 123.476 119.070 0.035 0.000 2.582 100 H HA 0.297 4.852 4.556 -0.000 0.000 0.345 100 H C -1.557 173.828 175.328 0.094 0.000 1.104 100 H CA -1.097 54.997 56.048 0.076 0.000 1.390 100 H CB 1.476 31.270 29.762 0.053 0.000 1.461 100 H HN 0.284 nan 8.280 nan 0.000 0.551 101 P HA -0.121 nan 4.420 nan 0.000 0.225 101 P C 1.408 178.694 177.300 -0.023 0.000 1.156 101 P CA 0.916 64.023 63.100 0.013 0.000 0.787 101 P CB 0.386 32.112 31.700 0.042 0.000 0.802 102 S N -0.060 115.619 115.700 -0.036 0.000 2.399 102 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 102 S C 1.897 176.530 174.600 0.055 0.000 1.022 102 S CA 1.228 59.445 58.200 0.028 0.000 0.983 102 S CB -0.583 62.690 63.200 0.120 0.000 0.803 102 S HN 0.111 nan 8.310 nan 0.000 0.480 103 K N -0.473 119.979 120.400 0.087 0.000 2.097 103 K HA 0.019 4.339 4.320 -0.000 0.000 0.205 103 K C 0.077 176.704 176.600 0.044 0.000 1.050 103 K CA 0.547 56.877 56.287 0.071 0.000 0.938 103 K CB -0.071 32.479 32.500 0.084 0.000 0.718 103 K HN 0.243 nan 8.250 nan 0.000 0.442 104 L N -0.041 121.204 121.223 0.037 0.000 2.387 104 L HA 0.286 4.626 4.340 -0.000 0.000 0.266 104 L C -0.397 176.484 176.870 0.018 0.000 1.059 104 L CA -0.526 54.330 54.840 0.026 0.000 0.801 104 L CB 1.759 43.833 42.059 0.026 0.000 1.223 104 L HN -0.271 nan 8.230 nan 0.000 0.456 105 V N 2.087 122.010 119.914 0.015 0.000 2.656 105 V HA 0.452 4.572 4.120 -0.000 0.000 0.307 105 V C -0.475 175.627 176.094 0.013 0.000 1.051 105 V CA -0.752 61.556 62.300 0.013 0.000 0.893 105 V CB 2.106 33.937 31.823 0.013 0.000 0.999 105 V HN 0.628 nan 8.190 nan 0.000 0.426 106 I N 3.085 123.663 120.570 0.014 0.000 2.297 106 I HA 0.282 4.451 4.170 -0.000 0.000 0.291 106 I C 1.064 177.194 176.117 0.022 0.000 1.033 106 I CA 0.158 61.467 61.300 0.014 0.000 1.253 106 I CB 1.522 39.527 38.000 0.010 0.000 1.396 106 I HN 0.717 nan 8.210 nan 0.000 0.476 107 T N 5.886 120.452 114.554 0.019 0.000 2.770 107 T HA -0.043 4.307 4.350 -0.000 0.000 0.263 107 T C 0.623 175.344 174.700 0.035 0.000 1.039 107 T CA 1.103 63.218 62.100 0.024 0.000 1.142 107 T CB -0.033 68.845 68.868 0.017 0.000 0.868 107 T HN 0.628 nan 8.240 nan 0.000 0.435 108 K N 0.514 120.932 120.400 0.030 0.000 2.502 108 K HA 0.542 4.862 4.320 -0.000 0.000 0.257 108 K C -1.987 174.633 176.600 0.033 0.000 0.938 108 K CA -0.991 55.322 56.287 0.043 0.000 0.819 108 K CB 1.334 33.855 32.500 0.036 0.000 1.333 108 K HN 0.073 nan 8.250 nan 0.000 0.434 109 L N -0.494 120.757 121.223 0.048 0.000 2.333 109 L HA 0.618 4.958 4.340 -0.000 0.000 0.263 109 L C -0.921 176.013 176.870 0.107 0.000 1.014 109 L CA -0.875 53.987 54.840 0.036 0.000 0.820 109 L CB 1.329 43.371 42.059 -0.027 0.000 1.352 109 L HN 0.514 nan 8.230 nan 0.000 0.421 110 H N 1.044 120.085 119.070 -0.048 0.000 2.552 110 H HA 0.505 5.061 4.556 -0.000 0.000 0.311 110 H C 0.681 175.964 175.328 -0.075 0.000 1.071 110 H CA -0.620 55.401 56.048 -0.046 0.000 1.307 110 H CB 1.522 31.263 29.762 -0.035 0.000 1.416 110 H HN 0.701 nan 8.280 nan 0.000 0.464 111 L N 1.823 122.983 121.223 -0.105 0.000 2.046 111 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 111 L C 0.216 177.011 176.870 -0.125 0.000 1.077 111 L CA 1.060 55.815 54.840 -0.142 0.000 0.747 111 L CB -0.192 41.790 42.059 -0.127 0.000 0.896 111 L HN 0.702 nan 8.230 nan 0.000 0.432 112 D N -1.415 118.922 120.400 -0.105 0.000 10.852 112 D HA -0.216 4.424 4.640 -0.000 0.000 0.361 112 D C 0.679 176.940 176.300 -0.065 0.000 3.101 112 D CA 0.902 54.857 54.000 -0.076 0.000 2.575 112 D CB -0.093 40.679 40.800 -0.047 0.000 1.168 112 D HN 0.053 nan 8.370 nan 0.000 0.953 113 K N 1.047 121.418 120.400 -0.049 0.000 2.067 113 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 113 K C 1.438 178.018 176.600 -0.032 0.000 1.048 113 K CA 1.792 58.056 56.287 -0.039 0.000 0.954 113 K CB -0.181 32.301 32.500 -0.030 0.000 0.737 113 K HN 0.379 nan 8.250 nan 0.000 0.444 114 D N 0.536 120.919 120.400 -0.029 0.000 2.123 114 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 114 D C 2.206 178.486 176.300 -0.033 0.000 0.976 114 D CA 0.913 54.897 54.000 -0.026 0.000 0.831 114 D CB 0.118 40.907 40.800 -0.019 0.000 0.974 114 D HN 0.155 nan 8.370 nan 0.000 0.469 115 R N 0.472 120.946 120.500 -0.043 0.000 2.075 115 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 115 R C 2.169 178.425 176.300 -0.074 0.000 1.126 115 R CA 1.114 57.181 56.100 -0.056 0.000 0.963 115 R CB -0.094 30.168 30.300 -0.064 0.000 0.858 115 R HN 0.064 nan 8.270 nan 0.000 0.435 116 K N 0.040 120.392 120.400 -0.080 0.000 2.063 116 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 116 K C 1.891 178.469 176.600 -0.036 0.000 1.048 116 K CA 1.507 57.747 56.287 -0.078 0.000 0.928 116 K CB -0.142 32.319 32.500 -0.064 0.000 0.713 116 K HN 0.238 nan 8.250 nan 0.000 0.442 117 A N 1.238 124.043 122.820 -0.026 0.000 1.902 117 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 117 A C 2.111 179.690 177.584 -0.009 0.000 1.181 117 A CA 1.219 53.248 52.037 -0.012 0.000 0.623 117 A CB -0.560 18.433 19.000 -0.012 0.000 0.818 117 A HN 0.389 nan 8.150 nan 0.000 0.443 118 L N -0.546 120.667 121.223 -0.017 0.000 2.093 118 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 118 L C 2.377 179.241 176.870 -0.010 0.000 1.085 118 L CA 1.132 55.964 54.840 -0.014 0.000 0.755 118 L CB -0.205 41.843 42.059 -0.019 0.000 0.904 118 L HN 0.418 nan 8.230 nan 0.000 0.435 119 I N -0.681 119.876 120.570 -0.022 0.000 2.208 119 I HA -0.378 3.792 4.170 -0.000 0.000 0.245 119 I C 2.571 178.716 176.117 0.046 0.000 1.097 119 I CA 1.532 62.826 61.300 -0.010 0.000 1.363 119 I CB -0.196 37.750 38.000 -0.090 0.000 1.051 119 I HN 0.440 nan 8.210 nan 0.000 0.413 120 Q N 0.594 120.420 119.800 0.043 0.000 2.079 120 Q HA -0.239 4.101 4.340 -0.000 0.000 0.200 120 Q C 2.454 178.476 176.000 0.036 0.000 0.974 120 Q CA 1.248 57.084 55.803 0.055 0.000 0.840 120 Q CB -0.049 28.714 28.738 0.042 0.000 0.898 120 Q HN 0.258 nan 8.270 nan 0.000 0.430 121 R N 0.878 121.390 120.500 0.021 0.000 2.091 121 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 121 R C 1.841 178.151 176.300 0.016 0.000 1.136 121 R CA 1.733 57.842 56.100 0.014 0.000 0.959 121 R CB -0.065 30.238 30.300 0.006 0.000 0.856 121 R HN 0.275 nan 8.270 nan 0.000 0.437 122 K N -0.480 119.932 120.400 0.020 0.000 2.097 122 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 122 K C 1.402 178.019 176.600 0.029 0.000 1.049 122 K CA 0.939 57.239 56.287 0.022 0.000 0.933 122 K CB -0.331 32.184 32.500 0.024 0.000 0.717 122 K HN 0.190 nan 8.250 nan 0.000 0.442 123 G N 0.000 108.825 108.800 0.042 0.000 5.446 123 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 123 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 123 G CA 0.000 45.124 45.100 0.040 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925