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 1ul3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKVEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFXXXX XXXXXXXXXX DATA SEQUENCE XXXEFLQKLK IEIVVDEGQV DMVVDKLVSA ARTGEIGDGK IFISPVDSVV DATA SEQUENCE RIRTGEKDTE AI 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 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 2.714 123.122 120.400 0.013 0.000 2.375 2 K HA 0.572 4.892 4.320 0.000 0.000 0.249 2 K C -1.209 175.404 176.600 0.020 0.000 0.942 2 K CA -0.940 55.357 56.287 0.017 0.000 0.806 2 K CB 2.306 34.817 32.500 0.019 0.000 1.227 2 K HN 0.561 nan 8.250 nan 0.000 0.430 3 K N 1.340 121.756 120.400 0.026 0.000 2.227 3 K HA 0.273 4.593 4.320 0.000 0.000 0.280 3 K C -1.026 175.600 176.600 0.043 0.000 1.041 3 K CA -0.377 55.929 56.287 0.032 0.000 0.905 3 K CB 0.834 33.355 32.500 0.035 0.000 1.068 3 K HN 0.277 nan 8.250 nan 0.000 0.470 4 V N 5.023 124.958 119.914 0.036 0.000 2.350 4 V HA 0.289 4.409 4.120 0.000 0.000 0.285 4 V C -0.551 175.563 176.094 0.033 0.000 1.014 4 V CA -0.705 61.616 62.300 0.034 0.000 0.831 4 V CB 1.174 33.006 31.823 0.015 0.000 1.000 4 V HN 0.837 nan 8.190 nan 0.000 0.433 5 E N 4.071 124.303 120.200 0.053 0.000 2.114 5 E HA 0.687 5.037 4.350 0.000 0.000 0.266 5 E C -0.584 175.992 176.600 -0.039 0.000 0.896 5 E CA -0.564 55.865 56.400 0.048 0.000 0.750 5 E CB 1.488 31.276 29.700 0.147 0.000 1.121 5 E HN 0.785 nan 8.360 nan 0.000 0.413 6 A N 6.012 128.796 122.820 -0.059 0.000 2.288 6 A HA 0.477 4.797 4.320 0.000 0.000 0.320 6 A C -0.652 176.867 177.584 -0.109 0.000 1.217 6 A CA -0.736 51.233 52.037 -0.114 0.000 0.840 6 A CB 0.556 19.505 19.000 -0.084 0.000 1.179 6 A HN 0.571 nan 8.150 nan 0.000 0.504 7 I N 4.928 125.402 120.570 -0.160 0.000 2.330 7 I HA 0.365 4.535 4.170 0.000 0.000 0.286 7 I C 0.095 176.137 176.117 -0.126 0.000 1.025 7 I CA -0.114 61.116 61.300 -0.117 0.000 1.197 7 I CB 0.027 37.957 38.000 -0.117 0.000 1.358 7 I HN 0.678 nan 8.210 nan 0.000 0.467 8 I N 3.218 123.718 120.570 -0.116 0.000 3.002 8 I HA 0.633 4.803 4.170 0.000 0.000 0.310 8 I C 0.026 176.021 176.117 -0.202 0.000 1.087 8 I CA -1.307 59.903 61.300 -0.151 0.000 1.017 8 I CB 1.838 39.754 38.000 -0.140 0.000 1.226 8 I HN 0.327 nan 8.210 nan 0.000 0.443 9 R N 2.497 122.808 120.500 -0.316 0.000 2.537 9 R HA 0.181 4.521 4.340 0.000 0.000 0.280 9 R C -1.794 174.198 176.300 -0.514 0.000 1.058 9 R CA -1.039 54.747 56.100 -0.523 0.000 1.057 9 R CB 0.214 29.941 30.300 -0.955 0.000 0.973 9 R HN 0.476 nan 8.270 nan 0.000 0.438 10 P HA -0.208 nan 4.420 nan 0.000 0.216 10 P C 0.698 177.924 177.300 -0.123 0.000 1.153 10 P CA 1.429 64.424 63.100 -0.175 0.000 0.858 10 P CB -0.028 31.638 31.700 -0.057 0.000 0.789 11 F N -1.894 118.049 119.950 -0.011 0.000 2.722 11 F HA 0.121 4.648 4.527 0.000 0.000 0.298 11 F C 1.329 177.122 175.800 -0.011 0.000 1.175 11 F CA 0.568 58.561 58.000 -0.011 0.000 1.462 11 F CB -1.053 37.939 39.000 -0.013 0.000 1.111 11 F HN -0.247 nan 8.300 nan 0.000 0.592 12 K N 0.983 121.320 120.400 -0.105 0.000 2.404 12 K HA 0.183 4.503 4.320 0.000 0.000 0.194 12 K C 2.026 178.615 176.600 -0.018 0.000 1.023 12 K CA 0.016 56.285 56.287 -0.030 0.000 1.094 12 K CB -0.290 32.130 32.500 -0.134 0.000 0.841 12 K HN 0.445 nan 8.250 nan 0.000 0.523 13 L N 2.042 123.253 121.223 -0.020 0.000 1.971 13 L HA -0.285 4.055 4.340 0.000 0.000 0.215 13 L C 1.720 178.595 176.870 0.007 0.000 1.072 13 L CA 2.411 57.245 54.840 -0.011 0.000 0.758 13 L CB -0.436 41.620 42.059 -0.004 0.000 0.889 13 L HN 0.239 nan 8.230 nan 0.000 0.433 14 D N -0.856 119.559 120.400 0.024 0.000 2.104 14 D HA -0.320 4.320 4.640 0.000 0.000 0.194 14 D C 1.907 178.219 176.300 0.020 0.000 0.994 14 D CA 1.650 55.664 54.000 0.024 0.000 0.830 14 D CB -0.559 40.260 40.800 0.031 0.000 0.959 14 D HN 0.456 nan 8.370 nan 0.000 0.452 15 E N -0.008 120.209 120.200 0.027 0.000 2.153 15 E HA -0.120 4.230 4.350 0.000 0.000 0.194 15 E C 2.022 178.627 176.600 0.010 0.000 0.988 15 E CA 0.713 57.126 56.400 0.022 0.000 0.811 15 E CB 0.174 29.895 29.700 0.035 0.000 0.746 15 E HN 0.175 nan 8.360 nan 0.000 0.466 16 V N 1.031 120.946 119.914 0.002 0.000 2.407 16 V HA -0.196 3.924 4.120 0.000 0.000 0.245 16 V C 2.391 178.483 176.094 -0.004 0.000 1.041 16 V CA 1.797 64.092 62.300 -0.008 0.000 1.040 16 V CB -0.401 31.410 31.823 -0.020 0.000 0.671 16 V HN 0.230 nan 8.190 nan 0.000 0.455 17 K N 0.246 120.645 120.400 -0.001 0.000 2.032 17 K HA -0.181 4.139 4.320 0.000 0.000 0.209 17 K C 2.097 178.698 176.600 0.002 0.000 1.048 17 K CA 1.867 58.154 56.287 0.001 0.000 0.927 17 K CB -0.251 32.251 32.500 0.004 0.000 0.712 17 K HN 0.408 nan 8.250 nan 0.000 0.441 18 I N 0.903 121.476 120.570 0.005 0.000 2.179 18 I HA -0.265 3.905 4.170 0.000 0.000 0.242 18 I C 2.536 178.655 176.117 0.003 0.000 1.088 18 I CA 1.164 62.467 61.300 0.005 0.000 1.357 18 I CB -0.448 37.556 38.000 0.007 0.000 1.051 18 I HN 0.281 nan 8.210 nan 0.000 0.409 19 A N 1.177 123.998 122.820 0.002 0.000 1.883 19 A HA -0.186 4.134 4.320 0.000 0.000 0.217 19 A C 2.302 179.886 177.584 -0.001 0.000 1.186 19 A CA 1.569 53.606 52.037 0.000 0.000 0.624 19 A CB -0.916 18.083 19.000 -0.002 0.000 0.822 19 A HN 0.390 nan 8.150 nan 0.000 0.444 20 L N -0.699 120.523 121.223 -0.002 0.000 2.056 20 L HA -0.149 4.191 4.340 0.000 0.000 0.207 20 L C 2.547 179.417 176.870 0.000 0.000 1.078 20 L CA 0.978 55.817 54.840 -0.001 0.000 0.749 20 L CB -0.709 41.349 42.059 -0.003 0.000 0.901 20 L HN 0.247 nan 8.230 nan 0.000 0.433 21 V N 0.915 120.829 119.914 0.001 0.000 2.220 21 V HA -0.296 3.824 4.120 0.000 0.000 0.246 21 V C 1.939 178.034 176.094 0.002 0.000 1.049 21 V CA 2.211 64.512 62.300 0.002 0.000 1.003 21 V CB -0.741 31.084 31.823 0.003 0.000 0.634 21 V HN 0.625 nan 8.190 nan 0.000 0.444 22 N N 0.961 119.662 118.700 0.002 0.000 2.609 22 N HA -0.006 4.734 4.740 0.000 0.000 0.190 22 N C 1.204 176.715 175.510 0.001 0.000 1.157 22 N CA 1.083 54.134 53.050 0.002 0.000 0.918 22 N CB -0.066 38.422 38.487 0.002 0.000 0.978 22 N HN 0.537 nan 8.380 nan 0.000 0.448 23 A N 0.107 122.927 122.820 0.001 0.000 2.348 23 A HA 0.502 4.822 4.320 0.000 0.000 0.224 23 A C 1.548 179.133 177.584 0.001 0.000 1.227 23 A CA 0.347 52.385 52.037 0.001 0.000 0.885 23 A CB -0.119 18.881 19.000 0.000 0.000 0.933 23 A HN 0.292 nan 8.150 nan 0.000 0.506 24 G N -0.449 108.352 108.800 0.002 0.000 2.136 24 G HA2 -0.179 3.781 3.960 0.000 0.000 0.242 24 G HA3 -0.179 3.781 3.960 0.000 0.000 0.242 24 G C -0.094 174.807 174.900 0.002 0.000 0.989 24 G CA 0.174 45.276 45.100 0.002 0.000 0.682 24 G HN 0.308 nan 8.290 nan 0.000 0.522 25 I N 1.660 122.231 120.570 0.002 0.000 2.312 25 I HA 0.426 4.596 4.170 0.000 0.000 0.291 25 I C 0.867 176.985 176.117 0.002 0.000 1.031 25 I CA -1.227 60.074 61.300 0.002 0.000 1.293 25 I CB 0.954 38.954 38.000 0.001 0.000 1.403 25 I HN 0.330 nan 8.210 nan 0.000 0.484 26 V N 3.409 123.324 119.914 0.003 0.000 2.357 26 V HA 0.995 5.115 4.120 0.000 0.000 0.284 26 V C 0.228 176.324 176.094 0.003 0.000 1.018 26 V CA -0.477 61.824 62.300 0.003 0.000 0.841 26 V CB 0.722 32.547 31.823 0.003 0.000 0.991 26 V HN 1.116 nan 8.190 nan 0.000 0.437 27 G N 4.502 113.304 108.800 0.003 0.000 3.039 27 G HA2 0.293 4.253 3.960 0.000 0.000 0.686 27 G HA3 0.293 4.253 3.960 0.000 0.000 0.686 27 G C -1.115 173.787 174.900 0.004 0.000 1.066 27 G CA -0.220 44.882 45.100 0.004 0.000 0.774 27 G HN 2.340 nan 8.290 nan 0.000 0.591 28 M N 0.163 119.765 119.600 0.004 0.000 2.643 28 M HA 0.837 5.317 4.480 0.000 0.000 0.276 28 M C -0.329 175.973 176.300 0.004 0.000 1.200 28 M CA -0.499 54.803 55.300 0.003 0.000 0.863 28 M CB 2.124 34.724 32.600 0.001 0.000 1.711 28 M HN 1.493 nan 8.290 nan 0.000 0.492 29 T N 0.116 114.673 114.554 0.005 0.000 2.829 29 T HA 0.813 5.163 4.350 0.000 0.000 0.280 29 T C -0.827 173.876 174.700 0.005 0.000 0.999 29 T CA -0.723 61.381 62.100 0.006 0.000 0.983 29 T CB 1.761 70.634 68.868 0.009 0.000 0.968 29 T HN 0.624 nan 8.240 nan 0.000 0.446 30 V N 2.899 122.816 119.914 0.005 0.000 2.656 30 V HA 0.848 4.968 4.120 0.000 0.000 0.307 30 V C -0.094 176.004 176.094 0.006 0.000 1.051 30 V CA -0.735 61.566 62.300 0.003 0.000 0.893 30 V CB 1.854 33.677 31.823 0.000 0.000 0.999 30 V HN 1.297 nan 8.190 nan 0.000 0.426 31 S N 2.321 118.026 115.700 0.008 0.000 2.588 31 S HA 0.675 5.145 4.470 0.000 0.000 0.275 31 S C -1.082 173.526 174.600 0.013 0.000 1.130 31 S CA -1.064 57.144 58.200 0.012 0.000 0.855 31 S CB 2.048 65.257 63.200 0.016 0.000 1.116 31 S HN 0.653 nan 8.310 nan 0.000 0.472 32 E N 0.695 120.905 120.200 0.016 0.000 2.259 32 E HA 0.574 4.924 4.350 0.000 0.000 0.281 32 E C -0.091 176.527 176.600 0.031 0.000 1.027 32 E CA -0.774 55.639 56.400 0.022 0.000 0.838 32 E CB 1.523 31.237 29.700 0.023 0.000 1.066 32 E HN 0.659 nan 8.360 nan 0.000 0.401 33 V N 0.090 120.029 119.914 0.041 0.000 3.182 33 V HA 0.627 4.747 4.120 0.000 0.000 0.308 33 V C -0.893 175.255 176.094 0.089 0.000 1.240 33 V CA -1.271 61.066 62.300 0.062 0.000 1.063 33 V CB 2.136 34.000 31.823 0.068 0.000 1.076 33 V HN 0.566 nan 8.190 nan 0.000 0.446 34 R N 0.355 120.934 120.500 0.133 0.000 2.437 34 R HA 0.699 5.039 4.340 0.000 0.000 0.310 34 R C -0.140 176.286 176.300 0.209 0.000 0.955 34 R CA -0.184 56.023 56.100 0.179 0.000 0.851 34 R CB 2.109 32.524 30.300 0.191 0.000 1.161 34 R HN 1.177 nan 8.270 nan 0.000 0.446 35 G N 3.153 112.021 108.800 0.114 0.000 2.347 35 G HA2 0.449 4.409 3.960 0.000 0.000 0.314 35 G HA3 0.449 4.409 3.960 0.000 0.000 0.314 35 G C -0.746 174.203 174.900 0.081 0.000 1.126 35 G CA -0.236 44.942 45.100 0.129 0.000 0.929 35 G HN 0.304 nan 8.290 nan 0.000 0.441 55 F N 2.408 121.851 119.950 -0.845 0.000 2.572 55 F HA 0.533 5.060 4.527 0.000 0.000 0.370 55 F C -0.767 174.752 175.800 -0.468 0.000 1.103 55 F CA -0.356 56.985 58.000 -1.097 0.000 1.286 55 F CB 0.394 38.817 39.000 -0.961 0.000 1.105 55 F HN 0.279 nan 8.300 nan 0.000 0.583 56 L N 5.523 126.508 121.223 -0.398 0.000 2.505 56 L HA 0.311 4.651 4.340 0.000 0.000 0.266 56 L C -1.073 175.758 176.870 -0.064 0.000 0.954 56 L CA -0.552 54.065 54.840 -0.372 0.000 0.852 56 L CB 1.875 43.791 42.059 -0.237 0.000 1.282 56 L HN 0.624 nan 8.230 nan 0.000 0.403 57 Q N 4.567 124.357 119.800 -0.017 0.000 2.300 57 Q HA 0.280 4.620 4.340 0.000 0.000 0.280 57 Q C -0.669 175.332 176.000 0.001 0.000 1.033 57 Q CA 0.336 56.195 55.803 0.092 0.000 0.903 57 Q CB 0.948 29.750 28.738 0.106 0.000 1.195 57 Q HN 0.382 nan 8.270 nan 0.000 0.386 58 K N 1.897 122.304 120.400 0.011 0.000 2.439 58 K HA 0.591 4.911 4.320 0.000 0.000 0.260 58 K C -0.618 175.967 176.600 -0.024 0.000 1.032 58 K CA -0.897 55.367 56.287 -0.037 0.000 0.882 58 K CB 1.668 34.150 32.500 -0.030 0.000 1.420 58 K HN 0.417 nan 8.250 nan 0.000 0.455 59 L N 1.408 122.602 121.223 -0.049 0.000 2.365 59 L HA 0.451 4.791 4.340 0.000 0.000 0.273 59 L C -0.252 176.600 176.870 -0.030 0.000 1.000 59 L CA -0.825 53.995 54.840 -0.032 0.000 0.819 59 L CB 2.031 44.064 42.059 -0.044 0.000 1.284 59 L HN 0.423 nan 8.230 nan 0.000 0.418 60 K N 4.397 124.791 120.400 -0.009 0.000 2.263 60 K HA 0.557 4.878 4.320 0.000 0.000 0.272 60 K C -1.098 175.500 176.600 -0.004 0.000 1.033 60 K CA -0.395 55.891 56.287 -0.002 0.000 0.884 60 K CB 0.925 33.439 32.500 0.023 0.000 1.107 60 K HN 0.525 nan 8.250 nan 0.000 0.460 61 I N 4.130 124.692 120.570 -0.014 0.000 2.339 61 I HA 0.216 4.386 4.170 0.000 0.000 0.290 61 I C -0.394 175.723 176.117 -0.000 0.000 0.994 61 I CA -0.653 60.641 61.300 -0.010 0.000 1.191 61 I CB 1.764 39.751 38.000 -0.021 0.000 1.343 61 I HN 0.610 nan 8.210 nan 0.000 0.458 62 E N 7.541 127.746 120.200 0.008 0.000 2.187 62 E HA 0.653 5.003 4.350 0.000 0.000 0.268 62 E C -0.989 175.617 176.600 0.011 0.000 0.896 62 E CA -0.622 55.787 56.400 0.015 0.000 0.766 62 E CB 2.754 32.467 29.700 0.022 0.000 1.142 62 E HN 0.508 nan 8.360 nan 0.000 0.408 63 I N -1.335 119.242 120.570 0.012 0.000 2.894 63 I HA 0.639 4.809 4.170 0.000 0.000 0.302 63 I C -1.159 174.966 176.117 0.013 0.000 1.188 63 I CA -1.239 60.066 61.300 0.010 0.000 1.014 63 I CB 2.017 40.020 38.000 0.005 0.000 1.242 63 I HN 0.151 nan 8.210 nan 0.000 0.430 64 V N 5.164 125.085 119.914 0.011 0.000 2.407 64 V HA 0.578 4.698 4.120 0.000 0.000 0.291 64 V C 0.082 176.181 176.094 0.009 0.000 1.018 64 V CA -0.466 61.841 62.300 0.012 0.000 0.842 64 V CB 1.557 33.387 31.823 0.011 0.000 0.996 64 V HN 0.686 nan 8.190 nan 0.000 0.426 65 V N 1.049 120.969 119.914 0.010 0.000 3.113 65 V HA 0.730 4.850 4.120 0.000 0.000 0.316 65 V C -0.367 175.731 176.094 0.008 0.000 1.125 65 V CA -0.948 61.357 62.300 0.008 0.000 1.026 65 V CB 2.193 34.020 31.823 0.007 0.000 1.080 65 V HN 0.626 nan 8.190 nan 0.000 0.444 66 D N 0.962 121.366 120.400 0.006 0.000 2.362 66 D HA 0.179 4.819 4.640 0.000 0.000 0.242 66 D C 1.077 177.381 176.300 0.007 0.000 1.132 66 D CA 0.115 54.118 54.000 0.006 0.000 0.907 66 D CB 1.595 42.398 40.800 0.005 0.000 1.195 66 D HN 0.778 nan 8.370 nan 0.000 0.429 67 E N 1.201 121.405 120.200 0.007 0.000 2.114 67 E HA -0.186 4.164 4.350 0.000 0.000 0.199 67 E C 1.826 178.430 176.600 0.007 0.000 1.008 67 E CA 1.224 57.628 56.400 0.007 0.000 0.810 67 E CB -0.078 29.626 29.700 0.007 0.000 0.739 67 E HN 0.629 nan 8.360 nan 0.000 0.456 68 G N 0.057 108.860 108.800 0.005 0.000 2.679 68 G HA2 -0.216 3.744 3.960 0.000 0.000 0.212 68 G HA3 -0.216 3.744 3.960 0.000 0.000 0.212 68 G C 1.158 176.060 174.900 0.004 0.000 1.137 68 G CA 0.196 45.298 45.100 0.005 0.000 0.787 68 G HN 0.219 nan 8.290 nan 0.000 0.534 69 Q N -0.596 119.207 119.800 0.005 0.000 2.378 69 Q HA 0.153 4.493 4.340 0.000 0.000 0.229 69 Q C 2.484 178.487 176.000 0.005 0.000 0.882 69 Q CA -0.115 55.690 55.803 0.004 0.000 0.936 69 Q CB 0.417 29.158 28.738 0.004 0.000 1.092 69 Q HN 0.317 nan 8.270 nan 0.000 0.535 70 V N 1.937 121.855 119.914 0.006 0.000 2.220 70 V HA -0.336 3.784 4.120 0.000 0.000 0.250 70 V C 1.507 177.604 176.094 0.006 0.000 1.056 70 V CA 2.401 64.706 62.300 0.007 0.000 1.016 70 V CB -0.546 31.284 31.823 0.011 0.000 0.639 70 V HN 0.313 nan 8.190 nan 0.000 0.446 71 D N -0.765 119.639 120.400 0.006 0.000 2.133 71 D HA -0.210 4.430 4.640 0.000 0.000 0.195 71 D C 2.029 178.331 176.300 0.002 0.000 0.997 71 D CA 1.530 55.533 54.000 0.004 0.000 0.840 71 D CB -0.351 40.452 40.800 0.005 0.000 0.947 71 D HN 0.309 nan 8.370 nan 0.000 0.452 72 M N 0.426 120.028 119.600 0.002 0.000 2.099 72 M HA -0.121 4.359 4.480 0.000 0.000 0.262 72 M C 1.967 178.267 176.300 -0.001 0.000 1.067 72 M CA 1.122 56.422 55.300 0.001 0.000 1.124 72 M CB -0.342 32.258 32.600 0.001 0.000 1.353 72 M HN -0.094 nan 8.290 nan 0.000 0.410 73 V N 0.182 120.096 119.914 -0.000 0.000 2.343 73 V HA -0.238 3.882 4.120 0.000 0.000 0.247 73 V C 2.591 178.681 176.094 -0.006 0.000 1.051 73 V CA 1.523 63.822 62.300 -0.002 0.000 1.036 73 V CB -0.813 31.010 31.823 -0.001 0.000 0.654 73 V HN 0.338 nan 8.190 nan 0.000 0.451 74 V N 0.064 119.975 119.914 -0.005 0.000 2.343 74 V HA -0.246 3.874 4.120 0.000 0.000 0.247 74 V C 2.310 178.397 176.094 -0.012 0.000 1.051 74 V CA 2.151 64.445 62.300 -0.010 0.000 1.036 74 V CB -0.682 31.138 31.823 -0.005 0.000 0.654 74 V HN 0.548 nan 8.190 nan 0.000 0.451 75 D N 0.637 121.032 120.400 -0.007 0.000 2.104 75 D HA -0.171 4.469 4.640 0.000 0.000 0.194 75 D C 2.393 178.688 176.300 -0.008 0.000 0.994 75 D CA 2.207 56.203 54.000 -0.006 0.000 0.830 75 D CB -0.265 40.533 40.800 -0.003 0.000 0.959 75 D HN 0.526 nan 8.370 nan 0.000 0.452 76 K N 0.917 121.313 120.400 -0.007 0.000 2.097 76 K HA -0.061 4.259 4.320 0.000 0.000 0.206 76 K C 2.376 178.970 176.600 -0.010 0.000 1.049 76 K CA 0.869 57.152 56.287 -0.006 0.000 0.933 76 K CB -1.127 31.371 32.500 -0.004 0.000 0.717 76 K HN 0.180 nan 8.250 nan 0.000 0.442 77 L N 0.241 121.455 121.223 -0.015 0.000 2.017 77 L HA -0.162 4.178 4.340 0.000 0.000 0.208 77 L C 2.618 179.471 176.870 -0.028 0.000 1.073 77 L CA 1.029 55.855 54.840 -0.024 0.000 0.745 77 L CB -0.311 41.730 42.059 -0.030 0.000 0.894 77 L HN 0.236 nan 8.230 nan 0.000 0.432 78 V N -1.103 118.795 119.914 -0.026 0.000 2.343 78 V HA -0.276 3.844 4.120 0.000 0.000 0.247 78 V C 2.550 178.634 176.094 -0.017 0.000 1.051 78 V CA 2.005 64.290 62.300 -0.026 0.000 1.036 78 V CB -0.302 31.507 31.823 -0.023 0.000 0.654 78 V HN 0.380 nan 8.190 nan 0.000 0.451 79 S N 0.052 115.745 115.700 -0.011 0.000 2.382 79 S HA -0.167 4.303 4.470 0.000 0.000 0.228 79 S C 2.159 176.758 174.600 -0.001 0.000 1.027 79 S CA 1.461 59.658 58.200 -0.004 0.000 0.991 79 S CB -0.412 62.787 63.200 -0.002 0.000 0.823 79 S HN 0.661 nan 8.310 nan 0.000 0.469 80 A N 1.178 123.996 122.820 -0.004 0.000 1.872 80 A HA 0.305 4.625 4.320 0.000 0.000 0.214 80 A C 2.247 179.831 177.584 -0.001 0.000 1.187 80 A CA 1.425 53.462 52.037 -0.000 0.000 0.614 80 A CB -0.847 18.151 19.000 -0.004 0.000 0.826 80 A HN 0.503 nan 8.150 nan 0.000 0.442 81 A N -0.754 122.054 122.820 -0.019 0.000 2.123 81 A HA 0.167 4.487 4.320 0.000 0.000 0.214 81 A C 1.477 179.045 177.584 -0.028 0.000 1.152 81 A CA 0.410 52.424 52.037 -0.038 0.000 0.728 81 A CB -0.275 18.684 19.000 -0.068 0.000 0.814 81 A HN 0.511 nan 8.150 nan 0.000 0.464 82 R N 0.321 120.813 120.500 -0.012 0.000 2.594 82 R HA 0.246 4.586 4.340 0.000 0.000 0.272 82 R C 0.976 177.292 176.300 0.026 0.000 1.074 82 R CA 1.064 57.163 56.100 -0.002 0.000 1.105 82 R CB 0.472 30.770 30.300 -0.005 0.000 1.008 82 R HN 0.302 nan 8.270 nan 0.000 0.472 83 T N -0.552 114.022 114.554 0.032 0.000 2.966 83 T HA 0.249 4.599 4.350 0.000 0.000 0.254 83 T C 1.188 175.907 174.700 0.031 0.000 0.961 83 T CA 0.408 62.540 62.100 0.053 0.000 0.915 83 T CB 0.625 69.551 68.868 0.097 0.000 1.186 83 T HN 0.792 nan 8.240 nan 0.000 0.505 84 G N 1.280 110.091 108.800 0.019 0.000 2.213 84 G HA2 -0.168 3.793 3.960 0.000 0.000 0.236 84 G HA3 -0.168 3.793 3.960 0.000 0.000 0.236 84 G C -0.155 174.751 174.900 0.010 0.000 0.991 84 G CA 0.007 45.113 45.100 0.011 0.000 0.629 84 G HN 0.607 nan 8.290 nan 0.000 0.517 85 E N 0.330 120.540 120.200 0.017 0.000 2.283 85 E HA 0.508 4.858 4.350 0.000 0.000 0.271 85 E C 0.919 177.523 176.600 0.007 0.000 1.031 85 E CA -0.775 55.633 56.400 0.014 0.000 0.868 85 E CB 1.258 30.973 29.700 0.025 0.000 1.094 85 E HN 0.406 nan 8.360 nan 0.000 0.401 86 I N 0.909 121.480 120.570 0.003 0.000 2.752 86 I HA -0.008 4.162 4.170 0.000 0.000 0.289 86 I C 1.308 177.420 176.117 -0.008 0.000 1.197 86 I CA 1.256 62.555 61.300 -0.002 0.000 1.432 86 I CB 0.065 38.064 38.000 -0.001 0.000 1.359 86 I HN 0.823 nan 8.210 nan 0.000 0.571 87 G N 4.171 112.962 108.800 -0.015 0.000 2.138 87 G HA2 -0.197 3.763 3.960 0.000 0.000 0.193 87 G HA3 -0.197 3.763 3.960 0.000 0.000 0.193 87 G C 0.434 175.305 174.900 -0.047 0.000 0.998 87 G CA -0.136 44.947 45.100 -0.029 0.000 0.668 87 G HN 0.646 nan 8.290 nan 0.000 0.516 88 D N 0.574 120.948 120.400 -0.044 0.000 2.310 88 D HA 0.379 5.019 4.640 0.000 0.000 0.212 88 D C 1.803 178.049 176.300 -0.090 0.000 0.965 88 D CA 2.462 56.424 54.000 -0.064 0.000 0.879 88 D CB 0.046 40.821 40.800 -0.042 0.000 0.921 88 D HN 1.671 nan 8.370 nan 0.000 0.510 89 G N -0.517 108.234 108.800 -0.082 0.000 2.483 89 G HA2 -0.087 3.873 3.960 0.000 0.000 0.521 89 G HA3 -0.087 3.873 3.960 0.000 0.000 0.521 89 G C -0.899 173.918 174.900 -0.139 0.000 1.278 89 G CA -0.752 44.283 45.100 -0.108 0.000 0.965 89 G HN 0.008 nan 8.290 nan 0.000 0.504 90 K N -0.903 119.358 120.400 -0.232 0.000 2.509 90 K HA 0.745 5.065 4.320 0.000 0.000 0.266 90 K C -0.832 175.476 176.600 -0.486 0.000 0.987 90 K CA -0.748 55.317 56.287 -0.370 0.000 0.868 90 K CB 2.367 34.529 32.500 -0.564 0.000 1.421 90 K HN 0.609 nan 8.250 nan 0.000 0.444 91 I N 1.817 122.101 120.570 -0.477 0.000 2.478 91 I HA 0.335 4.505 4.170 0.000 0.000 0.287 91 I C -1.126 174.808 176.117 -0.305 0.000 1.042 91 I CA -0.783 60.306 61.300 -0.353 0.000 1.067 91 I CB 1.044 38.954 38.000 -0.149 0.000 1.233 91 I HN 0.281 nan 8.210 nan 0.000 0.431 92 F N 6.436 126.386 119.950 0.001 0.000 2.436 92 F HA 0.558 5.085 4.527 0.000 0.000 0.340 92 F C 0.178 175.978 175.800 0.001 0.000 1.113 92 F CA -0.990 57.012 58.000 0.002 0.000 1.022 92 F CB 1.264 40.266 39.000 0.003 0.000 1.128 92 F HN 0.152 nan 8.300 nan 0.000 0.466 93 I N 3.199 123.885 120.570 0.193 0.000 2.362 93 I HA 0.470 4.640 4.170 0.000 0.000 0.289 93 I C -0.321 175.845 176.117 0.081 0.000 0.994 93 I CA -0.324 61.038 61.300 0.103 0.000 1.158 93 I CB 1.434 39.474 38.000 0.067 0.000 1.315 93 I HN 0.637 nan 8.210 nan 0.000 0.451 94 S N 6.796 122.532 115.700 0.060 0.000 2.627 94 S HA 0.701 5.171 4.470 0.000 0.000 0.283 94 S C -2.970 171.644 174.600 0.024 0.000 1.127 94 S CA -1.630 56.591 58.200 0.034 0.000 0.863 94 S CB 2.228 65.443 63.200 0.025 0.000 1.121 94 S HN 0.295 nan 8.310 nan 0.000 0.479 95 P HA 0.416 nan 4.420 nan 0.000 0.278 95 P C -1.124 176.182 177.300 0.010 0.000 1.238 95 P CA -0.439 62.667 63.100 0.011 0.000 0.794 95 P CB 0.919 32.623 31.700 0.006 0.000 0.955 96 V N 3.301 123.220 119.914 0.009 0.000 2.525 96 V HA 0.116 4.236 4.120 0.000 0.000 0.299 96 V C 0.875 176.973 176.094 0.006 0.000 1.034 96 V CA -0.254 62.051 62.300 0.008 0.000 0.863 96 V CB 1.631 33.460 31.823 0.010 0.000 0.999 96 V HN 0.510 nan 8.190 nan 0.000 0.423 97 D N 2.351 122.754 120.400 0.004 0.000 2.103 97 D HA 0.001 4.641 4.640 0.000 0.000 0.199 97 D C 0.891 177.193 176.300 0.003 0.000 0.978 97 D CA 1.468 55.470 54.000 0.003 0.000 0.829 97 D CB 0.468 41.269 40.800 0.002 0.000 0.981 97 D HN 0.688 nan 8.370 nan 0.000 0.464 98 S N -1.144 114.558 115.700 0.004 0.000 2.615 98 S HA 0.566 5.036 4.470 0.000 0.000 0.269 98 S C -1.036 173.566 174.600 0.004 0.000 1.161 98 S CA -0.975 57.228 58.200 0.004 0.000 0.817 98 S CB 2.482 65.684 63.200 0.003 0.000 1.131 98 S HN -0.143 nan 8.310 nan 0.000 0.467 99 V N 1.190 121.106 119.914 0.004 0.000 2.588 99 V HA 0.648 4.768 4.120 0.000 0.000 0.304 99 V C -0.967 175.129 176.094 0.004 0.000 1.042 99 V CA -0.608 61.694 62.300 0.004 0.000 0.877 99 V CB 1.715 33.541 31.823 0.005 0.000 0.996 99 V HN 0.842 nan 8.190 nan 0.000 0.425 100 V N 4.344 124.260 119.914 0.003 0.000 2.378 100 V HA 0.629 4.749 4.120 0.000 0.000 0.288 100 V C 0.598 176.694 176.094 0.003 0.000 1.016 100 V CA -0.690 61.611 62.300 0.003 0.000 0.840 100 V CB 1.586 33.411 31.823 0.002 0.000 0.994 100 V HN 1.005 nan 8.190 nan 0.000 0.431 101 R N 3.893 124.395 120.500 0.003 0.000 2.316 101 R HA 0.480 4.820 4.340 0.000 0.000 0.314 101 R C 0.766 177.068 176.300 0.003 0.000 1.069 101 R CA 0.029 56.130 56.100 0.003 0.000 0.959 101 R CB -0.571 29.730 30.300 0.003 0.000 0.987 101 R HN 0.822 nan 8.270 nan 0.000 0.446 102 I N 1.254 121.826 120.570 0.003 0.000 2.179 102 I HA -0.296 3.874 4.170 0.000 0.000 0.242 102 I C 2.915 179.034 176.117 0.002 0.000 1.088 102 I CA 1.864 63.165 61.300 0.002 0.000 1.357 102 I CB -0.161 37.840 38.000 0.002 0.000 1.051 102 I HN 0.816 nan 8.210 nan 0.000 0.409 103 R N 0.732 121.233 120.500 0.002 0.000 2.097 103 R HA -0.225 4.115 4.340 0.000 0.000 0.236 103 R C 2.398 178.699 176.300 0.002 0.000 1.135 103 R CA 2.720 58.821 56.100 0.002 0.000 0.934 103 R CB -0.378 29.923 30.300 0.002 0.000 0.846 103 R HN 0.502 nan 8.270 nan 0.000 0.431 104 T N -4.128 110.427 114.554 0.002 0.000 3.054 104 T HA 0.194 4.544 4.350 0.000 0.000 0.259 104 T C 1.373 176.074 174.700 0.002 0.000 1.092 104 T CA 0.679 62.780 62.100 0.002 0.000 1.121 104 T CB 0.519 69.388 68.868 0.002 0.000 0.912 104 T HN 0.523 nan 8.240 nan 0.000 0.489 105 G N 0.673 109.474 108.800 0.002 0.000 2.157 105 G HA2 -0.074 3.886 3.960 0.000 0.000 0.248 105 G HA3 -0.074 3.886 3.960 0.000 0.000 0.248 105 G C 0.031 174.932 174.900 0.002 0.000 0.979 105 G CA 0.440 45.541 45.100 0.002 0.000 0.650 105 G HN 1.157 nan 8.290 nan 0.000 0.529 106 E N 0.608 120.809 120.200 0.002 0.000 2.351 106 E HA 0.539 4.889 4.350 0.000 0.000 0.266 106 E C 0.263 176.865 176.600 0.002 0.000 1.031 106 E CA 0.517 56.918 56.400 0.002 0.000 0.911 106 E CB 0.412 30.114 29.700 0.002 0.000 0.986 106 E HN 0.701 nan 8.360 nan 0.000 0.446 107 K N 2.824 123.225 120.400 0.002 0.000 2.234 107 K HA 0.240 4.560 4.320 0.000 0.000 0.277 107 K C -1.228 175.374 176.600 0.002 0.000 1.038 107 K CA -0.605 55.684 56.287 0.002 0.000 0.888 107 K CB 0.694 33.195 32.500 0.002 0.000 1.091 107 K HN 0.585 nan 8.250 nan 0.000 0.467 108 D N 3.299 123.701 120.400 0.003 0.000 2.308 108 D HA 0.172 4.812 4.640 0.000 0.000 0.242 108 D C -0.475 175.827 176.300 0.003 0.000 1.059 108 D CA -0.244 53.757 54.000 0.003 0.000 0.830 108 D CB 1.957 42.759 40.800 0.003 0.000 1.161 108 D HN 0.631 nan 8.370 nan 0.000 0.494 109 T N -0.860 113.696 114.554 0.003 0.000 2.887 109 T HA 0.594 4.944 4.350 0.000 0.000 0.288 109 T C -0.332 174.370 174.700 0.003 0.000 1.021 109 T CA -0.911 61.191 62.100 0.003 0.000 1.000 109 T CB 2.729 71.599 68.868 0.002 0.000 1.034 109 T HN 0.180 nan 8.240 nan 0.000 0.467 110 E N 0.594 120.796 120.200 0.004 0.000 2.263 110 E HA 0.612 4.963 4.350 0.000 0.000 0.268 110 E C -1.257 175.345 176.600 0.004 0.000 0.884 110 E CA -0.803 55.599 56.400 0.004 0.000 0.766 110 E CB 2.007 31.710 29.700 0.004 0.000 1.196 110 E HN 1.031 nan 8.360 nan 0.000 0.416 111 A N 3.922 126.744 122.820 0.003 0.000 2.583 111 A HA 0.856 5.176 4.320 0.000 0.000 0.289 111 A C -1.222 176.364 177.584 0.003 0.000 1.151 111 A CA -0.546 51.493 52.037 0.003 0.000 0.695 111 A CB 1.179 20.180 19.000 0.003 0.000 1.290 111 A HN 0.536 nan 8.150 nan 0.000 0.419 112 I N 0.000 120.572 120.570 0.003 0.000 2.984 112 I HA 0.000 4.170 4.170 0.000 0.000 0.288 112 I CA 0.000 61.302 61.300 0.003 0.000 1.566 112 I CB 0.000 38.002 38.000 0.003 0.000 1.214 112 I HN 0.000 nan 8.210 nan 0.000 0.494