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 1z9l_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXAKHEQILV LDPPSDLKFK GPFTDVVTTN LKLQNPSDRK VCFKVKTTAP DATA SEQUENCE RRYCVRPNSG VIDPGSIVTV SVXLQPFDYD PNEKSKHKFX VQTIFAPPNI DATA SEQUENCE SDXEAVWKEA KPDELXDSKL RCVFE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.328 175.328 -0.001 0.000 0.993 0 H CA 0.000 56.048 56.048 0.001 0.000 1.023 0 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 3 K N 0.573 120.918 120.400 -0.091 0.000 2.155 3 K HA 0.041 4.361 4.320 0.000 0.000 0.203 3 K C 0.105 176.422 176.600 -0.470 0.000 1.052 3 K CA 1.141 57.243 56.287 -0.308 0.000 0.948 3 K CB -0.047 32.200 32.500 -0.422 0.000 0.728 3 K HN 0.751 nan 8.250 nan 0.000 0.448 4 H N -0.393 118.734 119.070 0.094 0.000 2.980 4 H HA 0.135 4.690 4.556 -0.000 0.000 0.367 4 H C -0.690 174.692 175.328 0.090 0.000 1.206 4 H CA -0.881 55.238 56.048 0.117 0.000 1.126 4 H CB 1.492 31.394 29.762 0.233 0.000 1.838 4 H HN 0.120 nan 8.280 nan 0.000 0.552 5 E N 0.601 120.937 120.200 0.227 0.000 2.280 5 E HA 0.245 4.595 4.350 0.000 0.000 0.261 5 E C -0.274 176.395 176.600 0.115 0.000 1.088 5 E CA -1.047 55.431 56.400 0.130 0.000 0.915 5 E CB 1.201 30.959 29.700 0.096 0.000 1.141 5 E HN 0.274 nan 8.360 nan 0.000 0.433 6 Q N 0.953 120.790 119.800 0.061 0.000 2.263 6 Q HA -0.026 4.314 4.340 0.000 0.000 0.289 6 Q C -0.026 175.975 176.000 0.001 0.000 1.061 6 Q CA 0.335 56.148 55.803 0.016 0.000 0.927 6 Q CB 0.790 29.535 28.738 0.011 0.000 1.154 6 Q HN 0.776 nan 8.270 nan 0.000 0.378 7 I N 4.170 124.702 120.570 -0.064 0.000 2.867 7 I HA 0.144 4.314 4.170 0.000 0.000 0.265 7 I C 0.071 176.159 176.117 -0.050 0.000 1.162 7 I CA 0.462 61.733 61.300 -0.047 0.000 1.471 7 I CB 0.265 38.193 38.000 -0.120 0.000 1.123 7 I HN 0.659 nan 8.210 nan 0.000 0.440 8 L N 1.069 122.245 121.223 -0.078 0.000 2.439 8 L HA 0.189 4.529 4.340 0.000 0.000 0.269 8 L C -0.336 176.508 176.870 -0.043 0.000 1.179 8 L CA -0.406 54.396 54.840 -0.063 0.000 0.828 8 L CB 0.710 42.723 42.059 -0.078 0.000 1.106 8 L HN -0.257 nan 8.230 nan 0.000 0.467 9 V N 3.992 123.881 119.914 -0.042 0.000 2.394 9 V HA 0.318 4.439 4.120 0.000 0.000 0.282 9 V C -0.021 176.043 176.094 -0.049 0.000 1.031 9 V CA -0.569 61.711 62.300 -0.034 0.000 0.881 9 V CB 1.582 33.389 31.823 -0.026 0.000 0.982 9 V HN 0.354 nan 8.190 nan 0.000 0.451 10 L N 4.329 125.525 121.223 -0.044 0.000 2.325 10 L HA 0.668 5.008 4.340 0.000 0.000 0.278 10 L C -0.303 176.538 176.870 -0.049 0.000 1.023 10 L CA -0.010 54.797 54.840 -0.054 0.000 0.811 10 L CB 1.536 43.567 42.059 -0.046 0.000 1.249 10 L HN 0.623 nan 8.230 nan 0.000 0.431 11 D N 3.630 123.994 120.400 -0.059 0.000 2.479 11 D HA 0.352 4.992 4.640 0.000 0.000 0.246 11 D C -2.767 173.491 176.300 -0.070 0.000 1.336 11 D CA -1.564 52.403 54.000 -0.055 0.000 0.967 11 D CB 2.253 43.024 40.800 -0.049 0.000 1.275 11 D HN 0.142 nan 8.370 nan 0.000 0.577 12 P HA 0.205 nan 4.420 nan 0.000 0.272 12 P C -2.044 175.227 177.300 -0.048 0.000 1.223 12 P CA -1.017 62.048 63.100 -0.060 0.000 0.784 12 P CB 1.083 32.741 31.700 -0.070 0.000 0.923 13 P HA -0.027 nan 4.420 nan 0.000 0.224 13 P C 0.807 178.098 177.300 -0.014 0.000 1.157 13 P CA 0.929 64.015 63.100 -0.023 0.000 0.799 13 P CB 0.341 32.031 31.700 -0.017 0.000 0.809 14 S N -1.759 113.933 115.700 -0.014 0.000 2.882 14 S HA 0.147 4.617 4.470 0.000 0.000 0.258 14 S C 0.199 174.798 174.600 -0.001 0.000 1.081 14 S CA -0.169 58.029 58.200 -0.003 0.000 0.886 14 S CB 0.487 63.688 63.200 0.001 0.000 0.855 14 S HN 0.080 nan 8.310 nan 0.000 0.467 15 D N 1.247 121.639 120.400 -0.013 0.000 2.646 15 D HA 0.448 5.088 4.640 0.000 0.000 0.245 15 D C -1.185 175.089 176.300 -0.043 0.000 1.099 15 D CA -0.229 53.766 54.000 -0.008 0.000 0.849 15 D CB 2.072 42.874 40.800 0.003 0.000 1.448 15 D HN 0.105 nan 8.370 nan 0.000 0.489 16 L N 2.508 123.706 121.223 -0.041 0.000 2.262 16 L HA 0.283 4.623 4.340 0.000 0.000 0.288 16 L C 0.124 176.917 176.870 -0.129 0.000 1.035 16 L CA -0.687 54.059 54.840 -0.158 0.000 0.820 16 L CB 0.783 42.727 42.059 -0.192 0.000 1.204 16 L HN -0.042 nan 8.230 nan 0.000 0.424 17 K N 4.086 124.355 120.400 -0.219 0.000 2.183 17 K HA 0.505 4.826 4.320 0.000 0.000 0.274 17 K C -0.972 175.494 176.600 -0.223 0.000 1.009 17 K CA -0.334 55.915 56.287 -0.063 0.000 0.888 17 K CB 1.661 34.157 32.500 -0.007 0.000 1.078 17 K HN 0.186 nan 8.250 nan 0.000 0.459 18 F N 1.638 121.768 119.950 0.300 0.000 2.427 18 F HA 0.277 4.806 4.527 0.004 0.000 0.348 18 F C 0.554 176.585 175.800 0.385 0.000 1.125 18 F CA -1.081 57.128 58.000 0.348 0.000 0.989 18 F CB 1.561 40.834 39.000 0.454 0.000 1.165 18 F HN 0.214 nan 8.300 nan 0.000 0.442 19 K N 2.298 122.872 120.400 0.291 0.000 2.201 19 K HA 0.632 4.952 4.320 0.000 0.000 0.278 19 K C 0.298 176.723 176.600 -0.293 0.000 1.027 19 K CA -0.244 56.094 56.287 0.084 0.000 0.909 19 K CB 1.030 33.532 32.500 0.003 0.000 1.062 19 K HN 0.707 nan 8.250 nan 0.000 0.465 20 G N 3.804 112.230 108.800 -0.622 0.000 2.621 20 G HA2 0.289 4.249 3.960 0.000 0.000 0.271 20 G HA3 0.289 4.249 3.960 0.000 0.000 0.271 20 G C -1.974 172.563 174.900 -0.604 0.000 1.236 20 G CA -1.052 43.266 45.100 -1.303 0.000 0.958 20 G HN 0.701 nan 8.290 nan 0.000 0.512 21 P HA 0.189 nan 4.420 nan 0.000 0.272 21 P C -0.900 175.907 177.300 -0.821 0.000 1.230 21 P CA -0.150 62.584 63.100 -0.609 0.000 0.788 21 P CB 0.686 32.205 31.700 -0.301 0.000 0.949 22 F N -0.366 119.400 119.950 -0.307 0.000 2.837 22 F HA 0.112 4.636 4.527 -0.005 0.000 0.298 22 F C 2.001 177.579 175.800 -0.371 0.000 1.161 22 F CA -0.130 57.614 58.000 -0.426 0.000 1.353 22 F CB -0.699 37.755 39.000 -0.911 0.000 0.951 22 F HN 0.240 nan 8.300 nan 0.000 0.508 23 T N -4.061 110.396 114.554 -0.162 0.000 3.023 23 T HA -0.013 4.337 4.350 0.000 0.000 0.266 23 T C 0.439 175.099 174.700 -0.066 0.000 1.093 23 T CA 0.690 62.725 62.100 -0.107 0.000 1.129 23 T CB 0.099 68.911 68.868 -0.095 0.000 0.899 23 T HN 0.216 nan 8.240 nan 0.000 0.491 24 D N -0.366 119.998 120.400 -0.060 0.000 2.614 24 D HA 0.436 5.076 4.640 0.000 0.000 0.264 24 D C -0.813 175.491 176.300 0.008 0.000 1.092 24 D CA -0.884 53.102 54.000 -0.023 0.000 1.071 24 D CB 1.888 42.671 40.800 -0.027 0.000 1.443 24 D HN -0.071 nan 8.370 nan 0.000 0.528 25 V N 1.069 121.001 119.914 0.030 0.000 2.599 25 V HA 0.211 4.331 4.120 0.000 0.000 0.300 25 V C -0.017 176.131 176.094 0.090 0.000 1.034 25 V CA -0.029 62.310 62.300 0.065 0.000 1.115 25 V CB 0.890 32.751 31.823 0.064 0.000 0.934 25 V HN 0.347 nan 8.190 nan 0.000 0.485 26 V N 4.957 124.968 119.914 0.163 0.000 2.384 26 V HA 0.445 4.566 4.120 0.000 0.000 0.287 26 V C 0.206 176.498 176.094 0.330 0.000 1.020 26 V CA -0.346 62.088 62.300 0.224 0.000 0.850 26 V CB 2.014 34.036 31.823 0.332 0.000 0.987 26 V HN 0.982 nan 8.190 nan 0.000 0.436 27 T N 3.020 117.711 114.554 0.228 0.000 2.855 27 T HA 0.598 4.948 4.350 0.000 0.000 0.281 27 T C -0.240 174.512 174.700 0.087 0.000 1.007 27 T CA -0.412 61.815 62.100 0.212 0.000 1.009 27 T CB 1.803 70.746 68.868 0.125 0.000 0.983 27 T HN 0.701 nan 8.240 nan 0.000 0.455 28 T N 2.635 117.190 114.554 0.002 0.000 2.912 28 T HA 0.474 4.824 4.350 0.000 0.000 0.299 28 T C -1.016 173.604 174.700 -0.133 0.000 1.052 28 T CA -0.867 61.116 62.100 -0.196 0.000 0.996 28 T CB 0.714 69.224 68.868 -0.598 0.000 1.070 28 T HN 0.467 nan 8.240 nan 0.000 0.465 29 N N 2.374 121.002 118.700 -0.120 0.000 2.492 29 N HA 0.605 5.346 4.740 0.000 0.000 0.289 29 N C -1.188 174.253 175.510 -0.115 0.000 1.133 29 N CA -0.574 52.423 53.050 -0.088 0.000 0.961 29 N CB 1.691 40.142 38.487 -0.059 0.000 1.186 29 N HN 0.469 nan 8.380 nan 0.000 0.493 30 L N 0.730 121.894 121.223 -0.098 0.000 2.406 30 L HA 0.410 4.750 4.340 0.000 0.000 0.270 30 L C -0.825 175.987 176.870 -0.098 0.000 0.982 30 L CA -0.445 54.331 54.840 -0.107 0.000 0.843 30 L CB 0.886 42.875 42.059 -0.116 0.000 1.225 30 L HN 0.342 nan 8.230 nan 0.000 0.412 31 K N 5.932 126.277 120.400 -0.092 0.000 2.183 31 K HA 0.633 4.953 4.320 0.000 0.000 0.274 31 K C -1.221 175.311 176.600 -0.113 0.000 1.009 31 K CA -0.452 55.779 56.287 -0.092 0.000 0.888 31 K CB 1.419 33.879 32.500 -0.067 0.000 1.078 31 K HN 0.565 nan 8.250 nan 0.000 0.459 32 L N 3.052 124.185 121.223 -0.151 0.000 2.325 32 L HA 0.334 4.674 4.340 0.000 0.000 0.281 32 L C -0.272 176.523 176.870 -0.125 0.000 1.004 32 L CA -0.777 53.957 54.840 -0.177 0.000 0.823 32 L CB 1.513 43.369 42.059 -0.338 0.000 1.236 32 L HN 0.486 nan 8.230 nan 0.000 0.415 33 Q N 3.237 122.986 119.800 -0.085 0.000 2.337 33 Q HA 0.298 4.638 4.340 0.000 0.000 0.266 33 Q C -1.430 174.547 176.000 -0.038 0.000 1.023 33 Q CA -0.599 55.174 55.803 -0.050 0.000 0.829 33 Q CB 2.522 31.239 28.738 -0.036 0.000 1.306 33 Q HN 0.532 nan 8.270 nan 0.000 0.449 34 N N 5.016 123.705 118.700 -0.018 0.000 2.546 34 N HA 0.288 5.028 4.740 0.000 0.000 0.238 34 N C -2.092 173.426 175.510 0.013 0.000 0.984 34 N CA -1.915 51.134 53.050 -0.003 0.000 0.935 34 N CB 1.239 39.734 38.487 0.014 0.000 1.122 34 N HN 0.318 nan 8.380 nan 0.000 0.510 35 P HA 0.023 nan 4.420 nan 0.000 0.249 35 P C 0.080 177.401 177.300 0.037 0.000 1.229 35 P CA 0.163 63.276 63.100 0.021 0.000 0.788 35 P CB 0.192 31.902 31.700 0.016 0.000 1.072 36 S N -0.310 115.427 115.700 0.061 0.000 2.661 36 S HA 0.215 4.685 4.470 0.000 0.000 0.265 36 S C 0.643 175.280 174.600 0.061 0.000 1.225 36 S CA -0.410 57.839 58.200 0.082 0.000 0.986 36 S CB 0.595 63.906 63.200 0.184 0.000 1.008 36 S HN -0.151 nan 8.310 nan 0.000 0.565 37 D N 0.181 120.607 120.400 0.044 0.000 2.368 37 D HA 0.243 4.883 4.640 0.000 0.000 0.218 37 D C 0.053 176.373 176.300 0.033 0.000 1.112 37 D CA 0.139 54.155 54.000 0.027 0.000 0.834 37 D CB 0.244 41.046 40.800 0.003 0.000 0.953 37 D HN 0.400 nan 8.370 nan 0.000 0.505 38 R N 0.487 121.033 120.500 0.077 0.000 2.778 38 R HA 0.421 4.761 4.340 0.000 0.000 0.277 38 R C 0.085 176.471 176.300 0.144 0.000 0.977 38 R CA -0.734 55.428 56.100 0.102 0.000 0.950 38 R CB 2.233 32.601 30.300 0.114 0.000 1.165 38 R HN -0.227 nan 8.270 nan 0.000 0.474 39 K N 1.081 121.549 120.400 0.113 0.000 2.270 39 K HA 0.274 4.594 4.320 0.000 0.000 0.276 39 K C -0.687 175.970 176.600 0.095 0.000 1.023 39 K CA -0.173 56.166 56.287 0.088 0.000 0.955 39 K CB 1.153 33.687 32.500 0.056 0.000 0.975 39 K HN 0.166 nan 8.250 nan 0.000 0.471 40 V N 3.469 123.411 119.914 0.047 0.000 2.531 40 V HA 0.188 4.309 4.120 0.000 0.000 0.301 40 V C -0.328 175.791 176.094 0.042 0.000 1.034 40 V CA -0.978 61.300 62.300 -0.036 0.000 0.865 40 V CB 1.610 33.358 31.823 -0.124 0.000 0.995 40 V HN 0.914 nan 8.190 nan 0.000 0.424 41 C N 5.632 124.918 119.300 -0.023 0.000 2.405 41 C HA 0.827 5.287 4.460 0.000 0.000 0.365 41 C C -0.104 175.064 174.990 0.295 0.000 1.233 41 C CA -0.657 58.405 59.018 0.073 0.000 2.230 41 C CB 0.097 27.786 27.740 -0.085 0.000 2.443 41 C HN 0.828 nan 8.230 nan 0.000 0.556 42 F N 0.112 120.268 119.950 0.344 0.000 2.613 42 F HA 0.825 5.354 4.527 0.004 0.000 0.314 42 F C -0.879 175.064 175.800 0.239 0.000 1.075 42 F CA -1.225 56.967 58.000 0.321 0.000 0.945 42 F CB 1.198 40.279 39.000 0.135 0.000 1.310 42 F HN 0.368 nan 8.300 nan 0.000 0.467 43 K N 2.072 122.648 120.400 0.293 0.000 2.501 43 K HA 0.647 4.967 4.320 0.000 0.000 0.252 43 K C -1.897 174.795 176.600 0.153 0.000 0.934 43 K CA -1.026 55.260 56.287 -0.002 0.000 0.797 43 K CB 3.067 35.322 32.500 -0.408 0.000 1.270 43 K HN 0.582 nan 8.250 nan 0.000 0.431 44 V N 3.338 123.340 119.914 0.147 0.000 2.398 44 V HA 0.413 4.533 4.120 0.000 0.000 0.286 44 V C -0.348 175.741 176.094 -0.009 0.000 1.026 44 V CA -0.665 61.716 62.300 0.135 0.000 0.868 44 V CB 1.316 33.276 31.823 0.230 0.000 0.982 44 V HN 0.675 nan 8.190 nan 0.000 0.443 45 K N 2.007 122.353 120.400 -0.088 0.000 2.400 45 K HA 0.827 5.147 4.320 0.000 0.000 0.246 45 K C -0.686 175.634 176.600 -0.467 0.000 0.995 45 K CA -0.722 55.434 56.287 -0.217 0.000 0.840 45 K CB 2.489 34.899 32.500 -0.150 0.000 1.293 45 K HN 0.671 nan 8.250 nan 0.000 0.445 46 T N -1.079 113.158 114.554 -0.529 0.000 2.816 46 T HA 0.199 4.549 4.350 0.000 0.000 0.299 46 T C 0.392 174.871 174.700 -0.367 0.000 1.230 46 T CA -0.452 61.209 62.100 -0.732 0.000 1.007 46 T CB 1.401 69.480 68.868 -1.315 0.000 1.289 46 T HN 0.724 nan 8.240 nan 0.000 0.508 47 T N -0.235 114.151 114.554 -0.281 0.000 3.107 47 T HA 0.494 4.844 4.350 0.000 0.000 0.249 47 T C 0.626 175.240 174.700 -0.144 0.000 1.096 47 T CA 0.366 62.380 62.100 -0.143 0.000 1.012 47 T CB 0.109 68.947 68.868 -0.050 0.000 0.977 47 T HN 0.838 nan 8.240 nan 0.000 0.527 48 A N 1.740 124.436 122.820 -0.206 0.000 3.409 48 A HA 0.646 4.966 4.320 0.000 0.000 0.282 48 A C -2.155 175.384 177.584 -0.075 0.000 1.064 48 A CA -1.094 50.825 52.037 -0.197 0.000 0.889 48 A CB 0.843 19.527 19.000 -0.528 0.000 1.251 48 A HN 0.091 nan 8.150 nan 0.000 0.538 49 P HA -0.206 nan 4.420 nan 0.000 0.217 49 P C 1.571 178.865 177.300 -0.011 0.000 1.148 49 P CA 1.078 64.154 63.100 -0.038 0.000 0.828 49 P CB 0.145 31.805 31.700 -0.067 0.000 0.783 50 R N -0.146 120.325 120.500 -0.049 0.000 2.189 50 R HA -0.011 4.329 4.340 0.000 0.000 0.223 50 R C 1.788 178.033 176.300 -0.091 0.000 1.092 50 R CA 0.909 56.977 56.100 -0.054 0.000 0.989 50 R CB 0.003 30.269 30.300 -0.057 0.000 0.876 50 R HN 0.145 nan 8.270 nan 0.000 0.457 51 R N -1.328 119.070 120.500 -0.169 0.000 2.312 51 R HA 0.098 4.438 4.340 0.000 0.000 0.205 51 R C -0.425 175.546 176.300 -0.548 0.000 0.904 51 R CA 0.280 56.155 56.100 -0.376 0.000 1.052 51 R CB 0.549 30.520 30.300 -0.548 0.000 1.014 51 R HN 0.078 nan 8.270 nan 0.000 0.503 52 Y N -1.324 118.973 120.300 -0.005 0.000 2.512 52 Y HA 0.348 4.899 4.550 0.000 0.000 0.348 52 Y C -0.360 175.598 175.900 0.096 0.000 0.990 52 Y CA -1.145 57.012 58.100 0.095 0.000 1.033 52 Y CB 1.728 40.347 38.460 0.266 0.000 1.259 52 Y HN -0.182 nan 8.280 nan 0.000 0.461 53 C N 2.377 121.858 119.300 0.302 0.000 2.408 53 C HA 0.819 5.279 4.460 0.000 0.000 0.321 53 C C -0.588 174.552 174.990 0.250 0.000 1.245 53 C CA -0.953 58.187 59.018 0.204 0.000 1.523 53 C CB 0.786 28.608 27.740 0.137 0.000 2.178 53 C HN 0.558 nan 8.230 nan 0.000 0.488 54 V N 4.897 124.939 119.914 0.212 0.000 2.540 54 V HA 0.703 4.824 4.120 0.000 0.000 0.302 54 V C -0.489 175.698 176.094 0.156 0.000 1.035 54 V CA -0.568 61.864 62.300 0.220 0.000 0.873 54 V CB 1.750 33.740 31.823 0.278 0.000 0.992 54 V HN 0.767 nan 8.190 nan 0.000 0.428 55 R N 4.512 125.098 120.500 0.143 0.000 2.510 55 R HA 0.460 4.800 4.340 0.000 0.000 0.287 55 R C -3.038 173.336 176.300 0.122 0.000 1.084 55 R CA -1.636 54.536 56.100 0.119 0.000 0.934 55 R CB 2.924 33.280 30.300 0.093 0.000 1.201 55 R HN 0.443 nan 8.270 nan 0.000 0.431 56 P HA 0.152 nan 4.420 nan 0.000 0.281 56 P C -0.151 177.287 177.300 0.229 0.000 1.249 56 P CA -0.427 62.776 63.100 0.171 0.000 0.810 56 P CB 0.989 32.810 31.700 0.202 0.000 1.008 57 N N -0.549 118.242 118.700 0.151 0.000 2.280 57 N HA 0.044 4.785 4.740 0.000 0.000 0.192 57 N C -0.101 175.462 175.510 0.088 0.000 1.109 57 N CA -0.207 52.931 53.050 0.147 0.000 0.855 57 N CB 0.003 38.527 38.487 0.061 0.000 0.974 57 N HN 0.430 nan 8.380 nan 0.000 0.482 58 S N -3.216 112.453 115.700 -0.051 0.000 2.578 58 S HA 0.831 5.301 4.470 0.000 0.000 0.272 58 S C -0.449 173.679 174.600 -0.786 0.000 1.145 58 S CA -0.336 57.558 58.200 -0.510 0.000 0.835 58 S CB 1.614 64.603 63.200 -0.351 0.000 1.104 58 S HN 0.672 nan 8.310 nan 0.000 0.458 59 G N -0.525 107.528 108.800 -1.245 0.000 2.317 59 G HA2 0.520 4.480 3.960 0.000 0.000 0.293 59 G HA3 0.520 4.480 3.960 0.000 0.000 0.293 59 G C -1.948 172.678 174.900 -0.456 0.000 1.287 59 G CA 0.087 44.784 45.100 -0.671 0.000 0.850 59 G HN 1.785 nan 8.290 nan 0.000 0.515 60 V N 0.285 120.174 119.914 -0.041 0.000 2.656 60 V HA 0.786 4.907 4.120 0.000 0.000 0.307 60 V C -0.766 175.447 176.094 0.199 0.000 1.051 60 V CA -0.963 61.392 62.300 0.092 0.000 0.893 60 V CB 1.385 33.238 31.823 0.050 0.000 0.999 60 V HN 0.677 nan 8.190 nan 0.000 0.426 61 I N 6.006 126.707 120.570 0.219 0.000 2.362 61 I HA 0.438 4.609 4.170 0.000 0.000 0.289 61 I C -0.298 175.877 176.117 0.097 0.000 0.994 61 I CA -0.682 60.718 61.300 0.166 0.000 1.158 61 I CB 1.510 39.600 38.000 0.150 0.000 1.315 61 I HN 0.537 nan 8.210 nan 0.000 0.451 62 D N 7.542 127.987 120.400 0.076 0.000 2.360 62 D HA 0.178 4.818 4.640 0.000 0.000 0.242 62 D C -2.331 173.999 176.300 0.049 0.000 1.184 62 D CA -1.119 52.915 54.000 0.057 0.000 0.930 62 D CB 0.422 41.250 40.800 0.046 0.000 1.161 62 D HN 0.169 nan 8.370 nan 0.000 0.447 63 P HA 0.062 nan 4.420 nan 0.000 0.261 63 P C 0.829 178.147 177.300 0.031 0.000 1.183 63 P CA 0.775 63.900 63.100 0.042 0.000 0.761 63 P CB 0.410 32.132 31.700 0.037 0.000 0.785 64 G N 1.910 110.726 108.800 0.027 0.000 2.184 64 G HA2 -0.259 3.701 3.960 0.000 0.000 0.264 64 G HA3 -0.259 3.701 3.960 0.000 0.000 0.264 64 G C 0.518 175.427 174.900 0.015 0.000 0.975 64 G CA 0.230 45.340 45.100 0.018 0.000 0.642 64 G HN 0.567 nan 8.290 nan 0.000 0.536 65 S N -0.517 115.195 115.700 0.020 0.000 2.669 65 S HA 0.763 5.233 4.470 0.000 0.000 0.270 65 S C 0.087 174.692 174.600 0.008 0.000 1.225 65 S CA 0.055 58.266 58.200 0.019 0.000 0.991 65 S CB 1.948 65.168 63.200 0.033 0.000 0.987 65 S HN 0.789 nan 8.310 nan 0.000 0.552 66 I N 1.403 121.975 120.570 0.003 0.000 2.686 66 I HA 0.639 4.809 4.170 0.000 0.000 0.295 66 I C -1.537 174.571 176.117 -0.015 0.000 1.114 66 I CA -0.870 60.419 61.300 -0.018 0.000 1.038 66 I CB 1.634 39.621 38.000 -0.021 0.000 1.238 66 I HN 0.500 nan 8.210 nan 0.000 0.420 67 V N 2.096 121.982 119.914 -0.047 0.000 2.789 67 V HA 0.659 4.779 4.120 0.000 0.000 0.311 67 V C -0.499 175.554 176.094 -0.068 0.000 1.073 67 V CA -0.333 61.945 62.300 -0.037 0.000 0.921 67 V CB 1.565 33.375 31.823 -0.022 0.000 1.009 67 V HN 0.712 nan 8.190 nan 0.000 0.426 68 T N 3.621 118.156 114.554 -0.030 0.000 2.749 68 T HA 0.606 4.956 4.350 0.000 0.000 0.287 68 T C -0.276 174.415 174.700 -0.015 0.000 0.970 68 T CA -0.258 61.822 62.100 -0.033 0.000 0.980 68 T CB 1.300 70.159 68.868 -0.016 0.000 0.924 68 T HN 0.709 nan 8.240 nan 0.000 0.456 69 V N 3.744 123.638 119.914 -0.033 0.000 2.370 69 V HA 0.348 4.468 4.120 0.000 0.000 0.279 69 V C 0.306 176.409 176.094 0.016 0.000 1.029 69 V CA -0.685 61.620 62.300 0.008 0.000 0.870 69 V CB 1.627 33.445 31.823 -0.009 0.000 0.984 69 V HN 0.926 nan 8.190 nan 0.000 0.451 70 S N 4.184 119.915 115.700 0.052 0.000 2.475 70 S HA 0.611 5.081 4.470 0.000 0.000 0.281 70 S C -0.013 174.648 174.600 0.102 0.000 1.198 70 S CA -0.419 57.817 58.200 0.060 0.000 1.063 70 S CB 1.393 64.635 63.200 0.069 0.000 0.972 70 S HN 0.471 nan 8.310 nan 0.000 0.486 74 Q N 5.213 124.931 119.800 -0.137 0.000 2.373 74 Q HA 0.422 4.762 4.340 0.000 0.000 0.255 74 Q C -2.300 173.746 176.000 0.077 0.000 0.980 74 Q CA -1.534 54.255 55.803 -0.023 0.000 0.882 74 Q CB 0.395 29.104 28.738 -0.049 0.000 1.249 74 Q HN 0.464 nan 8.270 nan 0.000 0.438 75 P HA 0.107 nan 4.420 nan 0.000 0.267 75 P C -0.806 176.589 177.300 0.159 0.000 1.200 75 P CA 0.198 63.338 63.100 0.066 0.000 0.772 75 P CB 0.267 31.977 31.700 0.017 0.000 0.855 76 F N -1.292 118.653 119.950 -0.008 0.000 2.719 76 F HA 0.461 4.987 4.527 -0.003 0.000 0.309 76 F C -1.407 174.418 175.800 0.041 0.000 1.138 76 F CA -1.213 56.777 58.000 -0.015 0.000 0.943 76 F CB 0.852 39.807 39.000 -0.074 0.000 1.304 76 F HN 0.008 nan 8.300 nan 0.000 0.445 77 D N 2.113 122.621 120.400 0.180 0.000 2.249 77 D HA 0.097 4.737 4.640 0.000 0.000 0.246 77 D C -0.900 175.571 176.300 0.286 0.000 1.114 77 D CA 0.009 54.080 54.000 0.118 0.000 0.854 77 D CB 1.306 42.160 40.800 0.091 0.000 1.132 77 D HN 0.641 nan 8.370 nan 0.000 0.461 78 Y N 2.327 122.691 120.300 0.106 0.000 2.721 78 Y HA 0.034 4.585 4.550 0.001 0.000 0.329 78 Y C -0.128 175.866 175.900 0.156 0.000 1.211 78 Y CA 0.045 58.272 58.100 0.211 0.000 1.512 78 Y CB 0.414 38.959 38.460 0.143 0.000 1.249 78 Y HN 0.186 nan 8.280 nan 0.000 0.549 79 D N 8.879 129.023 120.400 -0.427 0.000 2.462 79 D HA 0.309 4.949 4.640 0.000 0.000 0.245 79 D C -2.051 173.831 176.300 -0.698 0.000 1.122 79 D CA -2.432 51.301 54.000 -0.445 0.000 0.864 79 D CB 1.558 42.261 40.800 -0.162 0.000 1.098 79 D HN 0.355 nan 8.370 nan 0.000 0.541 80 P HA -0.105 nan 4.420 nan 0.000 0.226 80 P C 0.324 177.517 177.300 -0.178 0.000 1.146 80 P CA 0.594 63.439 63.100 -0.425 0.000 0.773 80 P CB 0.435 32.024 31.700 -0.185 0.000 0.772 81 N N -0.134 118.468 118.700 -0.164 0.000 2.336 81 N HA 0.000 4.740 4.740 0.000 0.000 0.189 81 N C 0.633 176.097 175.510 -0.077 0.000 1.113 81 N CA 0.243 53.240 53.050 -0.089 0.000 0.858 81 N CB 0.442 38.887 38.487 -0.070 0.000 0.970 81 N HN 0.428 nan 8.380 nan 0.000 0.471 82 E N 1.167 121.307 120.200 -0.099 0.000 2.266 82 E HA 0.171 4.521 4.350 0.000 0.000 0.277 82 E C -0.708 175.858 176.600 -0.057 0.000 1.018 82 E CA -0.377 55.979 56.400 -0.074 0.000 0.840 82 E CB 0.706 30.358 29.700 -0.081 0.000 1.082 82 E HN -0.109 nan 8.360 nan 0.000 0.395 83 K N 2.668 123.031 120.400 -0.062 0.000 2.679 83 K HA 0.268 4.588 4.320 0.000 0.000 0.188 83 K C -1.207 175.323 176.600 -0.115 0.000 1.055 83 K CA -0.380 55.866 56.287 -0.068 0.000 1.006 83 K CB 1.449 33.921 32.500 -0.047 0.000 1.317 83 K HN 0.266 nan 8.250 nan 0.000 0.584 84 S N 1.686 117.269 115.700 -0.196 0.000 2.489 84 S HA 0.239 4.709 4.470 0.000 0.000 0.277 84 S C 0.037 174.379 174.600 -0.429 0.000 1.230 84 S CA -0.482 57.500 58.200 -0.362 0.000 1.053 84 S CB 0.741 63.570 63.200 -0.618 0.000 0.955 84 S HN 0.345 nan 8.310 nan 0.000 0.488 85 K N 2.731 122.946 120.400 -0.308 0.000 2.954 85 K HA 0.193 4.513 4.320 0.000 0.000 0.171 85 K C -0.821 175.728 176.600 -0.086 0.000 1.079 85 K CA -0.306 55.855 56.287 -0.211 0.000 0.908 85 K CB 0.493 32.932 32.500 -0.101 0.000 1.142 85 K HN 0.719 nan 8.250 nan 0.000 0.613 86 H N 1.123 120.130 119.070 -0.104 0.000 2.790 86 H HA 0.166 4.722 4.556 -0.000 0.000 0.358 86 H C 0.027 175.366 175.328 0.020 0.000 1.103 86 H CA -0.223 55.822 56.048 -0.006 0.000 1.426 86 H CB 0.769 30.608 29.762 0.128 0.000 1.424 86 H HN -0.070 nan 8.280 nan 0.000 0.599 87 K N 2.237 122.732 120.400 0.158 0.000 2.435 87 K HA 0.368 4.688 4.320 0.000 0.000 0.251 87 K C -1.131 175.524 176.600 0.091 0.000 0.954 87 K CA -0.724 55.637 56.287 0.124 0.000 0.820 87 K CB 2.156 34.688 32.500 0.054 0.000 1.292 87 K HN 0.291 nan 8.250 nan 0.000 0.436 91 Q N 3.073 122.970 119.800 0.161 0.000 2.271 91 Q HA 0.810 5.150 4.340 0.000 0.000 0.258 91 Q C -0.144 176.056 176.000 0.334 0.000 0.936 91 Q CA -0.156 55.769 55.803 0.203 0.000 0.909 91 Q CB 1.960 30.808 28.738 0.182 0.000 1.253 91 Q HN 0.939 nan 8.270 nan 0.000 0.440 92 T N 1.402 116.094 114.554 0.230 0.000 2.901 92 T HA 0.778 5.128 4.350 0.000 0.000 0.293 92 T C -0.655 174.012 174.700 -0.055 0.000 1.084 92 T CA -0.848 61.343 62.100 0.152 0.000 1.008 92 T CB 1.430 70.309 68.868 0.018 0.000 1.170 92 T HN 0.691 nan 8.240 nan 0.000 0.509 93 I N 0.367 120.784 120.570 -0.256 0.000 2.787 93 I HA 0.538 4.708 4.170 0.000 0.000 0.294 93 I C -1.634 174.283 176.117 -0.334 0.000 1.365 93 I CA -1.404 59.687 61.300 -0.348 0.000 1.029 93 I CB 1.669 39.319 38.000 -0.584 0.000 1.313 93 I HN 0.763 nan 8.210 nan 0.000 0.431 94 F N 5.462 125.326 119.950 -0.142 0.000 2.484 94 F HA 0.479 5.006 4.527 0.001 0.000 0.360 94 F C 1.041 176.752 175.800 -0.148 0.000 1.101 94 F CA -0.038 57.888 58.000 -0.123 0.000 1.251 94 F CB 1.156 40.093 39.000 -0.107 0.000 1.132 94 F HN 0.498 nan 8.300 nan 0.000 0.570 95 A N 5.753 128.614 122.820 0.070 0.000 2.362 95 A HA 0.475 4.795 4.320 0.000 0.000 0.276 95 A C -2.408 175.186 177.584 0.016 0.000 1.153 95 A CA -1.644 50.384 52.037 -0.015 0.000 0.813 95 A CB -0.250 18.738 19.000 -0.020 0.000 1.081 95 A HN 0.434 nan 8.150 nan 0.000 0.507 96 P HA 0.076 nan 4.420 nan 0.000 0.266 96 P C -1.744 175.551 177.300 -0.008 0.000 1.195 96 P CA -0.956 62.138 63.100 -0.009 0.000 0.768 96 P CB 0.403 32.093 31.700 -0.018 0.000 0.838 97 P HA -0.171 nan 4.420 nan 0.000 0.222 97 P C 0.395 177.691 177.300 -0.007 0.000 1.147 97 P CA 1.530 64.625 63.100 -0.009 0.000 0.790 97 P CB 0.031 31.721 31.700 -0.017 0.000 0.780 98 N N -0.741 117.954 118.700 -0.008 0.000 2.204 98 N HA 0.076 4.817 4.740 0.000 0.000 0.219 98 N C 0.290 175.796 175.510 -0.006 0.000 1.151 98 N CA -0.561 52.485 53.050 -0.006 0.000 0.867 98 N CB -0.303 38.180 38.487 -0.007 0.000 1.043 98 N HN 0.187 nan 8.380 nan 0.000 0.516 99 I N 1.842 122.408 120.570 -0.007 0.000 2.575 99 I HA 0.003 4.173 4.170 0.000 0.000 0.285 99 I C 1.350 177.466 176.117 -0.002 0.000 1.085 99 I CA -0.124 61.172 61.300 -0.008 0.000 1.403 99 I CB 1.044 39.034 38.000 -0.017 0.000 1.409 99 I HN 0.192 nan 8.210 nan 0.000 0.557 100 S N 3.028 118.728 115.700 0.001 0.000 2.528 100 S HA 0.119 4.589 4.470 0.000 0.000 0.219 100 S C -0.069 174.536 174.600 0.008 0.000 0.985 100 S CA 0.363 58.566 58.200 0.005 0.000 0.914 100 S CB -0.484 62.719 63.200 0.005 0.000 0.776 100 S HN 0.853 nan 8.310 nan 0.000 0.526 104 A N 1.275 124.139 122.820 0.073 0.000 2.019 104 A HA -0.041 4.279 4.320 0.000 0.000 0.219 104 A C 2.099 179.694 177.584 0.018 0.000 1.164 104 A CA 1.463 53.526 52.037 0.044 0.000 0.644 104 A CB -0.420 18.592 19.000 0.020 0.000 0.805 104 A HN 0.149 nan 8.150 nan 0.000 0.449 105 V N -1.994 117.905 119.914 -0.025 0.000 2.287 105 V HA -0.302 3.818 4.120 0.000 0.000 0.248 105 V C 2.245 178.210 176.094 -0.215 0.000 1.053 105 V CA 2.064 64.257 62.300 -0.177 0.000 1.027 105 V CB -0.977 30.643 31.823 -0.338 0.000 0.646 105 V HN 0.841 nan 8.190 nan 0.000 0.447 106 W N -0.168 121.127 121.300 -0.009 0.000 2.476 106 W HA 0.007 4.666 4.660 -0.002 0.000 0.281 106 W C 2.487 179.001 176.519 -0.009 0.000 1.230 106 W CA 0.835 58.173 57.345 -0.011 0.000 1.287 106 W CB -0.305 29.141 29.460 -0.023 0.000 1.108 106 W HN 0.052 nan 8.180 nan 0.000 0.567 107 K N 0.994 121.511 120.400 0.196 0.000 2.057 107 K HA -0.154 4.166 4.320 0.000 0.000 0.207 107 K C 1.483 178.124 176.600 0.068 0.000 1.049 107 K CA 1.524 57.878 56.287 0.112 0.000 0.931 107 K CB -0.209 32.339 32.500 0.078 0.000 0.714 107 K HN -0.097 nan 8.250 nan 0.000 0.440 108 E N 0.189 120.415 120.200 0.042 0.000 2.479 108 E HA 0.158 4.508 4.350 0.000 0.000 0.193 108 E C -0.109 176.496 176.600 0.007 0.000 1.049 108 E CA 0.267 56.677 56.400 0.017 0.000 0.870 108 E CB 0.117 29.819 29.700 0.003 0.000 0.944 108 E HN 0.327 nan 8.360 nan 0.000 0.492 109 A N 1.564 124.392 122.820 0.014 0.000 2.498 109 A HA 0.136 4.456 4.320 0.000 0.000 0.239 109 A C 0.302 177.894 177.584 0.014 0.000 1.068 109 A CA 0.212 52.248 52.037 -0.002 0.000 0.766 109 A CB 0.323 19.323 19.000 -0.000 0.000 1.003 109 A HN -0.062 nan 8.150 nan 0.000 0.497 110 K N 2.429 122.828 120.400 -0.001 0.000 2.156 110 K HA 0.359 4.680 4.320 0.000 0.000 0.254 110 K C -1.993 174.604 176.600 -0.005 0.000 0.950 110 K CA -1.862 54.417 56.287 -0.014 0.000 0.849 110 K CB 1.481 33.963 32.500 -0.031 0.000 1.100 110 K HN 0.303 nan 8.250 nan 0.000 0.434 111 P HA -0.239 nan 4.420 nan 0.000 0.216 111 P C 0.184 177.488 177.300 0.008 0.000 1.154 111 P CA 1.536 64.633 63.100 -0.004 0.000 0.865 111 P CB 0.080 31.757 31.700 -0.039 0.000 0.789 112 D N -0.960 119.432 120.400 -0.014 0.000 2.378 112 D HA -0.139 4.501 4.640 0.000 0.000 0.222 112 D C 1.224 177.537 176.300 0.022 0.000 0.980 112 D CA 0.797 54.802 54.000 0.008 0.000 0.907 112 D CB -0.855 39.945 40.800 0.000 0.000 0.899 112 D HN 0.294 nan 8.370 nan 0.000 0.527 113 E N -0.243 119.977 120.200 0.033 0.000 2.472 113 E HA 0.174 4.524 4.350 0.000 0.000 0.196 113 E C 0.569 177.217 176.600 0.080 0.000 1.033 113 E CA -0.195 56.249 56.400 0.072 0.000 0.886 113 E CB 0.453 30.180 29.700 0.045 0.000 0.944 113 E HN 0.356 nan 8.360 nan 0.000 0.492 117 S N 0.874 116.602 115.700 0.047 0.000 2.547 117 S HA 0.610 5.081 4.470 0.000 0.000 0.281 117 S C -0.895 173.733 174.600 0.046 0.000 1.118 117 S CA -0.961 57.261 58.200 0.038 0.000 0.947 117 S CB 1.908 65.124 63.200 0.027 0.000 1.053 117 S HN 0.138 nan 8.310 nan 0.000 0.482 118 K N 2.275 122.701 120.400 0.042 0.000 2.259 118 K HA 0.616 4.936 4.320 0.000 0.000 0.249 118 K C -1.250 175.384 176.600 0.055 0.000 0.942 118 K CA -0.795 55.524 56.287 0.053 0.000 0.816 118 K CB 1.536 34.061 32.500 0.041 0.000 1.155 118 K HN 0.366 nan 8.250 nan 0.000 0.428 119 L N 1.456 122.730 121.223 0.084 0.000 2.381 119 L HA 0.507 4.847 4.340 0.000 0.000 0.268 119 L C 0.122 177.048 176.870 0.093 0.000 0.997 119 L CA -0.745 54.138 54.840 0.071 0.000 0.818 119 L CB 1.710 43.804 42.059 0.058 0.000 1.310 119 L HN 0.564 nan 8.230 nan 0.000 0.416 120 R N 0.908 121.445 120.500 0.063 0.000 2.368 120 R HA 0.493 4.833 4.340 0.000 0.000 0.302 120 R C -1.049 175.305 176.300 0.090 0.000 1.002 120 R CA -0.324 55.814 56.100 0.064 0.000 0.929 120 R CB 1.110 31.428 30.300 0.030 0.000 1.073 120 R HN 0.669 nan 8.270 nan 0.000 0.464 121 C N 4.625 123.995 119.300 0.117 0.000 2.347 121 C HA 0.427 4.887 4.460 0.000 0.000 0.353 121 C C -0.276 174.745 174.990 0.051 0.000 1.273 121 C CA -0.640 58.504 59.018 0.210 0.000 1.861 121 C CB 0.482 28.401 27.740 0.298 0.000 2.420 121 C HN 0.491 nan 8.230 nan 0.000 0.542 122 V N 4.838 124.885 119.914 0.222 0.000 2.448 122 V HA 0.466 4.586 4.120 0.000 0.000 0.295 122 V C -0.655 175.723 176.094 0.473 0.000 1.025 122 V CA -0.412 61.980 62.300 0.153 0.000 0.859 122 V CB 1.183 33.087 31.823 0.134 0.000 0.988 122 V HN 0.600 nan 8.190 nan 0.000 0.431 123 F N 3.045 123.115 119.950 0.199 0.000 2.361 123 F HA 0.584 5.110 4.527 -0.001 0.000 0.364 123 F C 0.689 176.647 175.800 0.265 0.000 1.120 123 F CA -1.225 56.919 58.000 0.240 0.000 1.102 123 F CB 0.751 39.747 39.000 -0.006 0.000 1.183 123 F HN 0.543 nan 8.300 nan 0.000 0.476 124 E N 0.000 120.519 120.200 0.531 0.000 2.725 124 E HA 0.000 4.350 4.350 0.000 0.000 0.291 124 E CA 0.000 56.589 56.400 0.315 0.000 0.976 124 E CB 0.000 29.823 29.700 0.204 0.000 0.812 124 E HN 0.000 nan 8.360 nan 0.000 0.440