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 3kip_1_T DATA FIRST_RESID -1 DATA SEQUENCE QLVKKVLLIN GPNLNLLGTR XXXXYGTTSL SDIEQAAIEQ AKLKNNDSEV DATA SEQUENCE LVFQSNTEGF IIDRIHEAKR QGVGFVVINA GAYTHTSVGI RDALLGTAIP DATA SEQUENCE FIEVHITNVH QREPFRHQSY LSDKAVAVIC GLGVYGYTAA IEYALNYQ 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 -1 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 -1 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 -1 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 0 L N 0.852 122.069 121.223 -0.010 0.000 2.482 0 L HA 0.299 4.639 4.340 0.000 0.000 0.273 0 L C 0.692 177.586 176.870 0.040 0.000 1.228 0 L CA -0.489 54.352 54.840 0.001 0.000 0.827 0 L CB -0.199 41.850 42.059 -0.016 0.000 1.099 0 L HN 0.193 nan 8.230 nan 0.000 0.494 1 V N 1.728 121.687 119.914 0.076 0.000 2.649 1 V HA 0.110 4.230 4.120 0.000 0.000 0.292 1 V C 0.937 177.069 176.094 0.064 0.000 1.055 1 V CA -0.121 62.244 62.300 0.108 0.000 1.023 1 V CB 1.356 33.302 31.823 0.204 0.000 0.992 1 V HN 0.769 nan 8.190 nan 0.000 0.480 2 K N 3.175 123.615 120.400 0.066 0.000 2.329 2 K HA 0.210 4.530 4.320 0.000 0.000 0.198 2 K C 0.499 177.130 176.600 0.051 0.000 1.085 2 K CA 0.167 56.482 56.287 0.046 0.000 0.961 2 K CB 0.531 33.054 32.500 0.039 0.000 0.971 2 K HN 0.384 nan 8.250 nan 0.000 0.502 3 K N 2.025 122.466 120.400 0.069 0.000 2.425 3 K HA 0.318 4.638 4.320 0.000 0.000 0.259 3 K C -1.313 175.343 176.600 0.094 0.000 0.978 3 K CA -0.265 56.062 56.287 0.067 0.000 0.883 3 K CB 1.450 33.984 32.500 0.057 0.000 1.110 3 K HN -0.237 nan 8.250 nan 0.000 0.436 4 V N 4.931 124.899 119.914 0.090 0.000 2.628 4 V HA 0.430 4.551 4.120 0.000 0.000 0.306 4 V C -0.882 175.279 176.094 0.112 0.000 1.045 4 V CA -1.066 61.310 62.300 0.127 0.000 0.905 4 V CB 1.693 33.577 31.823 0.102 0.000 0.997 4 V HN 0.631 nan 8.190 nan 0.000 0.436 5 L N 5.337 126.641 121.223 0.135 0.000 2.298 5 L HA 0.618 4.958 4.340 0.000 0.000 0.284 5 L C -0.756 176.195 176.870 0.135 0.000 1.013 5 L CA -0.325 54.581 54.840 0.111 0.000 0.824 5 L CB 1.320 43.428 42.059 0.080 0.000 1.221 5 L HN 0.634 nan 8.230 nan 0.000 0.418 6 L N 6.636 127.931 121.223 0.120 0.000 2.313 6 L HA 0.490 4.830 4.340 0.000 0.000 0.282 6 L C -0.769 176.188 176.870 0.145 0.000 1.092 6 L CA 0.594 55.509 54.840 0.126 0.000 0.831 6 L CB 0.243 42.344 42.059 0.070 0.000 1.159 6 L HN 0.582 nan 8.230 nan 0.000 0.442 7 I N 5.227 125.895 120.570 0.162 0.000 2.378 7 I HA 0.364 4.535 4.170 0.000 0.000 0.291 7 I C -0.452 175.751 176.117 0.143 0.000 0.992 7 I CA -0.417 60.996 61.300 0.189 0.000 1.154 7 I CB 1.492 39.604 38.000 0.186 0.000 1.315 7 I HN 0.649 nan 8.210 nan 0.000 0.448 8 N N 3.211 121.967 118.700 0.093 0.000 2.342 8 N HA 0.574 5.314 4.740 0.000 0.000 0.293 8 N C 0.059 175.574 175.510 0.008 0.000 1.026 8 N CA -0.397 52.681 53.050 0.046 0.000 0.857 8 N CB 1.995 40.482 38.487 -0.001 0.000 1.256 8 N HN 0.708 nan 8.380 nan 0.000 0.484 9 G N 1.349 110.148 108.800 -0.001 0.000 2.543 9 G HA2 0.380 4.340 3.960 0.000 0.000 0.267 9 G HA3 0.380 4.340 3.960 0.000 0.000 0.267 9 G C -2.479 172.335 174.900 -0.143 0.000 1.406 9 G CA -1.198 43.870 45.100 -0.053 0.000 1.048 9 G HN 0.286 nan 8.290 nan 0.000 0.548 10 P HA -0.028 nan 4.420 nan 0.000 0.266 10 P C 0.219 177.423 177.300 -0.159 0.000 1.180 10 P CA 0.527 63.454 63.100 -0.288 0.000 0.765 10 P CB 0.345 31.721 31.700 -0.541 0.000 0.806 11 N N -0.375 118.262 118.700 -0.105 0.000 2.885 11 N HA -0.219 4.521 4.740 0.000 0.000 0.215 11 N C 1.132 176.617 175.510 -0.041 0.000 0.893 11 N CA 1.572 54.585 53.050 -0.061 0.000 1.147 11 N CB -1.812 36.645 38.487 -0.051 0.000 0.967 11 N HN 0.322 nan 8.380 nan 0.000 0.601 12 L N 2.313 123.509 121.223 -0.044 0.000 2.187 12 L HA -0.137 4.204 4.340 0.000 0.000 0.213 12 L C 2.057 178.907 176.870 -0.033 0.000 1.100 12 L CA 1.614 56.441 54.840 -0.021 0.000 0.765 12 L CB -0.536 41.517 42.059 -0.010 0.000 0.904 12 L HN 0.384 nan 8.230 nan 0.000 0.437 13 N N 0.851 119.520 118.700 -0.052 0.000 2.334 13 N HA -0.227 4.513 4.740 0.000 0.000 0.187 13 N C 1.539 177.028 175.510 -0.035 0.000 1.016 13 N CA 1.368 54.388 53.050 -0.051 0.000 0.879 13 N CB -0.533 37.920 38.487 -0.057 0.000 0.965 13 N HN 0.433 nan 8.380 nan 0.000 0.438 14 L N 0.932 122.139 121.223 -0.026 0.000 2.599 14 L HA 0.202 4.542 4.340 0.000 0.000 0.230 14 L C 0.843 177.705 176.870 -0.012 0.000 1.141 14 L CA -0.209 54.620 54.840 -0.019 0.000 0.877 14 L CB -0.266 41.785 42.059 -0.015 0.000 1.009 14 L HN 0.187 nan 8.230 nan 0.000 0.447 15 L N -1.091 120.128 121.223 -0.006 0.000 2.331 15 L HA 0.673 5.013 4.340 0.000 0.000 0.278 15 L C 0.063 176.929 176.870 -0.007 0.000 1.106 15 L CA -0.263 54.580 54.840 0.005 0.000 0.824 15 L CB 0.638 42.715 42.059 0.031 0.000 1.142 15 L HN -0.064 nan 8.230 nan 0.000 0.443 16 G N 1.726 110.518 108.800 -0.014 0.000 2.605 16 G HA2 0.490 4.450 3.960 0.000 0.000 0.304 16 G HA3 0.490 4.450 3.960 0.000 0.000 0.304 16 G C 0.234 175.106 174.900 -0.046 0.000 1.333 16 G CA -0.283 44.804 45.100 -0.021 0.000 0.973 16 G HN 0.754 nan 8.290 nan 0.000 0.507 17 T N 1.157 115.684 114.554 -0.044 0.000 3.054 17 T HA 0.189 4.539 4.350 0.000 0.000 0.255 17 T C 1.265 175.923 174.700 -0.069 0.000 1.035 17 T CA -0.347 61.721 62.100 -0.053 0.000 0.941 17 T CB 0.443 69.289 68.868 -0.036 0.000 1.026 17 T HN 0.448 nan 8.240 nan 0.000 0.533 24 G N 0.875 109.764 108.800 0.147 0.000 2.412 24 G HA2 0.341 4.301 3.960 0.000 0.000 0.318 24 G HA3 0.341 4.301 3.960 0.000 0.000 0.318 24 G C 0.738 175.644 174.900 0.010 0.000 1.146 24 G CA 0.088 45.235 45.100 0.078 0.000 0.882 24 G HN 0.358 nan 8.290 nan 0.000 0.501 25 T N -0.834 113.713 114.554 -0.012 0.000 3.440 25 T HA -0.025 4.326 4.350 0.000 0.000 0.260 25 T C 0.858 175.555 174.700 -0.005 0.000 1.188 25 T CA 0.477 62.562 62.100 -0.025 0.000 1.020 25 T CB -0.954 67.894 68.868 -0.034 0.000 0.963 25 T HN 0.301 nan 8.240 nan 0.000 0.556 26 T N 3.357 117.921 114.554 0.015 0.000 2.769 26 T HA 0.360 4.710 4.350 0.000 0.000 0.293 26 T C 0.592 175.298 174.700 0.010 0.000 0.931 26 T CA -0.244 61.868 62.100 0.021 0.000 1.139 26 T CB 0.646 69.541 68.868 0.046 0.000 0.881 26 T HN 0.645 nan 8.240 nan 0.000 0.532 27 S N 3.224 118.921 115.700 -0.006 0.000 2.693 27 S HA 0.371 4.841 4.470 0.000 0.000 0.276 27 S C 1.263 175.843 174.600 -0.033 0.000 1.192 27 S CA -1.011 57.179 58.200 -0.018 0.000 0.994 27 S CB 0.787 63.973 63.200 -0.024 0.000 1.012 27 S HN 0.524 nan 8.310 nan 0.000 0.550 28 L N 1.572 122.768 121.223 -0.044 0.000 2.141 28 L HA 0.042 4.382 4.340 0.000 0.000 0.209 28 L C 2.489 179.307 176.870 -0.087 0.000 1.094 28 L CA 2.373 57.168 54.840 -0.075 0.000 0.763 28 L CB -1.023 40.993 42.059 -0.071 0.000 0.908 28 L HN 0.931 nan 8.230 nan 0.000 0.437 29 S N -0.994 114.669 115.700 -0.062 0.000 2.406 29 S HA -0.161 4.310 4.470 0.000 0.000 0.228 29 S C 1.662 176.230 174.600 -0.053 0.000 1.020 29 S CA 1.164 59.331 58.200 -0.057 0.000 0.965 29 S CB -0.552 62.623 63.200 -0.042 0.000 0.798 29 S HN 0.589 nan 8.310 nan 0.000 0.488 30 D N 1.554 121.927 120.400 -0.045 0.000 2.144 30 D HA -0.016 4.624 4.640 0.000 0.000 0.199 30 D C 1.857 178.126 176.300 -0.052 0.000 0.984 30 D CA 1.202 55.181 54.000 -0.034 0.000 0.834 30 D CB -0.325 40.465 40.800 -0.016 0.000 0.955 30 D HN 0.501 nan 8.370 nan 0.000 0.465 31 I N 0.870 121.382 120.570 -0.096 0.000 2.233 31 I HA -0.184 3.986 4.170 0.000 0.000 0.243 31 I C 2.301 178.312 176.117 -0.176 0.000 1.093 31 I CA 0.873 62.070 61.300 -0.171 0.000 1.380 31 I CB -0.222 37.571 38.000 -0.346 0.000 1.067 31 I HN -0.066 nan 8.210 nan 0.000 0.413 32 E N 0.509 120.615 120.200 -0.157 0.000 2.070 32 E HA -0.272 4.078 4.350 0.000 0.000 0.197 32 E C 2.297 178.859 176.600 -0.063 0.000 1.004 32 E CA 1.292 57.627 56.400 -0.110 0.000 0.805 32 E CB -0.021 29.628 29.700 -0.084 0.000 0.744 32 E HN 0.444 nan 8.360 nan 0.000 0.451 33 Q N -0.338 119.432 119.800 -0.049 0.000 2.083 33 Q HA -0.074 4.266 4.340 0.000 0.000 0.198 33 Q C 2.219 178.209 176.000 -0.017 0.000 0.969 33 Q CA 1.215 57.002 55.803 -0.026 0.000 0.838 33 Q CB -0.283 28.443 28.738 -0.020 0.000 0.900 33 Q HN 0.246 nan 8.270 nan 0.000 0.436 34 A N 1.304 124.114 122.820 -0.017 0.000 1.902 34 A HA -0.123 4.198 4.320 0.000 0.000 0.217 34 A C 2.348 179.935 177.584 0.005 0.000 1.181 34 A CA 1.961 54.000 52.037 0.003 0.000 0.623 34 A CB -0.706 18.305 19.000 0.018 0.000 0.818 34 A HN 0.365 nan 8.150 nan 0.000 0.443 35 A N -0.019 122.793 122.820 -0.012 0.000 1.865 35 A HA -0.153 4.167 4.320 0.000 0.000 0.217 35 A C 2.101 179.688 177.584 0.005 0.000 1.191 35 A CA 1.666 53.701 52.037 -0.003 0.000 0.623 35 A CB -0.743 18.242 19.000 -0.025 0.000 0.826 35 A HN 0.474 nan 8.150 nan 0.000 0.444 36 I N -0.474 120.096 120.570 -0.000 0.000 2.145 36 I HA -0.311 3.859 4.170 0.000 0.000 0.244 36 I C 2.546 178.668 176.117 0.010 0.000 1.075 36 I CA 2.088 63.392 61.300 0.007 0.000 1.332 36 I CB -0.144 37.858 38.000 0.003 0.000 1.033 36 I HN 0.450 nan 8.210 nan 0.000 0.410 37 E N 0.262 120.468 120.200 0.009 0.000 2.216 37 E HA -0.225 4.125 4.350 0.000 0.000 0.192 37 E C 2.026 178.636 176.600 0.015 0.000 0.988 37 E CA 1.121 57.528 56.400 0.011 0.000 0.834 37 E CB -0.128 29.578 29.700 0.010 0.000 0.772 37 E HN 0.476 nan 8.360 nan 0.000 0.479 38 Q N -0.774 119.037 119.800 0.018 0.000 2.137 38 Q HA -0.025 4.315 4.340 0.000 0.000 0.198 38 Q C 1.898 177.907 176.000 0.016 0.000 0.960 38 Q CA 1.085 56.901 55.803 0.021 0.000 0.847 38 Q CB -0.084 28.670 28.738 0.026 0.000 0.915 38 Q HN 0.343 nan 8.270 nan 0.000 0.448 39 A N 1.067 123.896 122.820 0.014 0.000 1.841 39 A HA -0.203 4.117 4.320 0.000 0.000 0.214 39 A C 1.977 179.568 177.584 0.012 0.000 1.195 39 A CA 1.659 53.703 52.037 0.012 0.000 0.611 39 A CB -0.526 18.483 19.000 0.015 0.000 0.835 39 A HN 0.232 nan 8.150 nan 0.000 0.443 40 K N -0.271 120.136 120.400 0.012 0.000 2.090 40 K HA -0.158 4.163 4.320 0.000 0.000 0.218 40 K C 1.137 177.743 176.600 0.011 0.000 1.055 40 K CA 1.713 58.007 56.287 0.011 0.000 0.941 40 K CB -0.795 31.712 32.500 0.010 0.000 0.722 40 K HN 0.426 nan 8.250 nan 0.000 0.458 41 L N 1.069 122.299 121.223 0.012 0.000 3.062 41 L HA -0.049 4.291 4.340 0.000 0.000 0.264 41 L C 0.818 177.695 176.870 0.011 0.000 1.242 41 L CA 0.465 55.312 54.840 0.012 0.000 1.072 41 L CB -0.103 41.965 42.059 0.015 0.000 1.420 41 L HN 0.099 nan 8.230 nan 0.000 0.412 42 K N -1.173 119.232 120.400 0.009 0.000 2.440 42 K HA 0.214 4.535 4.320 0.000 0.000 0.207 42 K C 0.686 177.290 176.600 0.006 0.000 1.112 42 K CA -0.134 56.157 56.287 0.006 0.000 1.036 42 K CB 0.572 33.075 32.500 0.005 0.000 0.935 42 K HN 0.094 nan 8.250 nan 0.000 0.564 43 N N 1.672 120.376 118.700 0.007 0.000 2.502 43 N HA -0.253 4.487 4.740 0.000 0.000 0.217 43 N C 0.360 175.874 175.510 0.007 0.000 0.320 43 N CA 2.203 55.257 53.050 0.007 0.000 4.005 43 N CB -1.703 36.787 38.487 0.005 0.000 0.857 43 N HN 0.475 nan 8.380 nan 0.000 0.254 44 N N 2.355 121.058 118.700 0.006 0.000 2.780 44 N HA -0.025 4.715 4.740 0.000 0.000 0.250 44 N C -0.855 174.660 175.510 0.009 0.000 1.409 44 N CA 1.374 54.428 53.050 0.006 0.000 0.965 44 N CB -1.033 37.457 38.487 0.005 0.000 1.314 44 N HN 0.533 nan 8.380 nan 0.000 0.526 45 D N -1.817 118.590 120.400 0.010 0.000 2.911 45 D HA -0.173 4.468 4.640 0.000 0.000 0.227 45 D C -0.829 175.481 176.300 0.016 0.000 1.164 45 D CA 1.016 55.024 54.000 0.013 0.000 0.782 45 D CB -1.518 39.290 40.800 0.013 0.000 1.094 45 D HN 0.404 nan 8.370 nan 0.000 0.425 46 S N 0.004 115.713 115.700 0.015 0.000 2.617 46 S HA 0.503 4.973 4.470 0.000 0.000 0.269 46 S C 0.161 174.772 174.600 0.019 0.000 1.292 46 S CA -0.435 57.775 58.200 0.017 0.000 1.010 46 S CB 2.093 65.300 63.200 0.012 0.000 0.944 46 S HN 0.310 nan 8.310 nan 0.000 0.536 47 E N 0.300 120.514 120.200 0.024 0.000 2.380 47 E HA 0.433 4.783 4.350 0.000 0.000 0.281 47 E C -2.153 174.467 176.600 0.033 0.000 0.999 47 E CA -0.426 55.989 56.400 0.026 0.000 0.800 47 E CB 1.646 31.362 29.700 0.027 0.000 1.228 47 E HN 0.358 nan 8.360 nan 0.000 0.436 48 V N 4.509 124.442 119.914 0.031 0.000 2.443 48 V HA 0.412 4.532 4.120 0.000 0.000 0.293 48 V C -0.376 175.741 176.094 0.039 0.000 1.021 48 V CA -0.539 61.784 62.300 0.039 0.000 0.848 48 V CB 1.394 33.237 31.823 0.033 0.000 0.998 48 V HN 0.552 nan 8.190 nan 0.000 0.424 49 L N 5.810 127.062 121.223 0.049 0.000 2.343 49 L HA 0.748 5.088 4.340 0.000 0.000 0.275 49 L C -0.244 176.669 176.870 0.071 0.000 1.056 49 L CA -0.795 54.076 54.840 0.052 0.000 0.804 49 L CB 1.914 44.001 42.059 0.048 0.000 1.203 49 L HN 0.561 nan 8.230 nan 0.000 0.440 50 V N -0.440 119.522 119.914 0.081 0.000 2.628 50 V HA 0.645 4.765 4.120 0.000 0.000 0.306 50 V C -1.061 175.150 176.094 0.194 0.000 1.045 50 V CA -0.736 61.623 62.300 0.097 0.000 0.905 50 V CB 1.824 33.667 31.823 0.034 0.000 0.997 50 V HN 0.558 nan 8.190 nan 0.000 0.436 51 F N 2.654 122.603 119.950 -0.002 0.000 2.581 51 F HA 0.720 5.247 4.527 0.000 0.000 0.311 51 F C -0.718 175.085 175.800 0.007 0.000 1.113 51 F CA -0.204 57.797 58.000 0.003 0.000 0.935 51 F CB 2.154 41.161 39.000 0.012 0.000 1.232 51 F HN 0.790 nan 8.300 nan 0.000 0.445 52 Q N 4.025 123.387 119.800 -0.730 0.000 2.359 52 Q HA 0.606 4.946 4.340 0.000 0.000 0.274 52 Q C -1.932 173.584 176.000 -0.807 0.000 1.074 52 Q CA -0.346 55.117 55.803 -0.566 0.000 0.810 52 Q CB 2.438 31.013 28.738 -0.273 0.000 1.342 52 Q HN 0.791 nan 8.270 nan 0.000 0.427 53 S N 2.221 117.665 115.700 -0.427 0.000 2.537 53 S HA 0.422 4.893 4.470 0.000 0.000 0.270 53 S C -0.260 174.332 174.600 -0.014 0.000 1.142 53 S CA -0.450 57.639 58.200 -0.185 0.000 0.870 53 S CB 1.041 64.251 63.200 0.017 0.000 1.112 53 S HN 0.686 nan 8.310 nan 0.000 0.466 54 N N 1.087 119.799 118.700 0.020 0.000 2.446 54 N HA 0.077 4.817 4.740 0.000 0.000 0.179 54 N C -0.070 175.519 175.510 0.131 0.000 1.054 54 N CA 0.602 53.658 53.050 0.009 0.000 0.905 54 N CB 0.170 38.653 38.487 -0.007 0.000 0.973 54 N HN 0.480 nan 8.380 nan 0.000 0.448 55 T N 1.120 115.771 114.554 0.161 0.000 2.728 55 T HA 0.086 4.436 4.350 0.000 0.000 0.296 55 T C 1.195 175.977 174.700 0.137 0.000 0.940 55 T CA -0.339 61.795 62.100 0.058 0.000 1.013 55 T CB 1.995 70.621 68.868 -0.404 0.000 0.912 55 T HN 0.123 nan 8.240 nan 0.000 0.484 56 E N 3.357 123.550 120.200 -0.011 0.000 2.119 56 E HA -0.301 4.049 4.350 0.000 0.000 0.221 56 E C 2.291 178.801 176.600 -0.148 0.000 1.062 56 E CA 2.047 58.237 56.400 -0.351 0.000 0.894 56 E CB -0.365 28.927 29.700 -0.679 0.000 0.785 56 E HN 0.850 nan 8.360 nan 0.000 0.472 57 G N 0.039 108.719 108.800 -0.201 0.000 2.491 57 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 57 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 57 G C 1.282 176.235 174.900 0.088 0.000 1.180 57 G CA 1.092 46.121 45.100 -0.117 0.000 0.774 57 G HN 0.200 nan 8.290 nan 0.000 0.562 58 F N 1.235 121.196 119.950 0.018 0.000 2.095 58 F HA -0.015 4.512 4.527 0.000 0.000 0.298 58 F C 2.767 178.623 175.800 0.093 0.000 1.104 58 F CA 0.130 58.180 58.000 0.084 0.000 1.232 58 F CB -1.034 38.080 39.000 0.189 0.000 0.987 58 F HN 0.114 nan 8.300 nan 0.000 0.475 59 I N -0.304 120.476 120.570 0.351 0.000 2.208 59 I HA -0.313 3.857 4.170 0.000 0.000 0.245 59 I C 2.423 178.539 176.117 -0.002 0.000 1.097 59 I CA 1.349 62.800 61.300 0.252 0.000 1.363 59 I CB -0.611 37.553 38.000 0.274 0.000 1.051 59 I HN 0.064 nan 8.210 nan 0.000 0.413 60 I N 0.788 121.317 120.570 -0.068 0.000 2.179 60 I HA -0.303 3.867 4.170 0.000 0.000 0.242 60 I C 2.202 178.047 176.117 -0.454 0.000 1.088 60 I CA 1.425 62.594 61.300 -0.218 0.000 1.357 60 I CB -0.554 37.315 38.000 -0.218 0.000 1.051 60 I HN 0.248 nan 8.210 nan 0.000 0.409 61 D N 0.551 120.756 120.400 -0.325 0.000 2.123 61 D HA -0.236 4.404 4.640 0.000 0.000 0.196 61 D C 2.205 178.334 176.300 -0.285 0.000 0.992 61 D CA 1.372 55.181 54.000 -0.319 0.000 0.833 61 D CB -0.268 40.465 40.800 -0.112 0.000 0.954 61 D HN 0.213 nan 8.370 nan 0.000 0.455 62 R N 0.776 121.078 120.500 -0.330 0.000 2.075 62 R HA -0.022 4.318 4.340 0.000 0.000 0.232 62 R C 2.402 178.548 176.300 -0.257 0.000 1.126 62 R CA 0.750 56.572 56.100 -0.464 0.000 0.963 62 R CB -0.549 29.110 30.300 -1.069 0.000 0.858 62 R HN 0.132 nan 8.270 nan 0.000 0.435 63 I N -0.087 120.380 120.570 -0.172 0.000 2.264 63 I HA -0.330 3.840 4.170 0.000 0.000 0.248 63 I C 1.999 178.169 176.117 0.088 0.000 1.111 63 I CA 1.746 63.024 61.300 -0.037 0.000 1.382 63 I CB -0.443 37.554 38.000 -0.004 0.000 1.060 63 I HN 0.387 nan 8.210 nan 0.000 0.418 64 H N -0.217 118.803 119.070 -0.083 0.000 2.319 64 H HA -0.214 4.342 4.556 0.000 0.000 0.299 64 H C 2.206 177.494 175.328 -0.066 0.000 1.092 64 H CA 1.098 57.108 56.048 -0.063 0.000 1.302 64 H CB -0.003 29.728 29.762 -0.052 0.000 1.373 64 H HN 0.201 nan 8.280 nan 0.000 0.497 65 E N 1.140 121.364 120.200 0.041 0.000 2.130 65 E HA -0.169 4.181 4.350 0.000 0.000 0.196 65 E C 2.317 178.902 176.600 -0.025 0.000 0.998 65 E CA 1.164 57.550 56.400 -0.024 0.000 0.806 65 E CB -0.309 29.332 29.700 -0.097 0.000 0.738 65 E HN 0.463 nan 8.360 nan 0.000 0.459 66 A N 0.173 122.975 122.820 -0.030 0.000 1.972 66 A HA -0.203 4.117 4.320 0.000 0.000 0.219 66 A C 2.090 179.676 177.584 0.004 0.000 1.169 66 A CA 1.962 53.990 52.037 -0.015 0.000 0.635 66 A CB -0.431 18.562 19.000 -0.012 0.000 0.810 66 A HN 0.141 nan 8.150 nan 0.000 0.446 67 K N 0.020 120.425 120.400 0.007 0.000 2.025 67 K HA -0.045 4.275 4.320 0.000 0.000 0.207 67 K C 2.097 178.698 176.600 0.002 0.000 1.049 67 K CA 1.586 57.875 56.287 0.004 0.000 0.933 67 K CB -0.351 32.143 32.500 -0.011 0.000 0.714 67 K HN 0.357 nan 8.250 nan 0.000 0.438 68 R N 0.032 120.532 120.500 0.001 0.000 2.170 68 R HA -0.103 4.237 4.340 0.000 0.000 0.242 68 R C 1.727 178.027 176.300 0.000 0.000 1.145 68 R CA 1.704 57.804 56.100 -0.001 0.000 0.984 68 R CB 0.011 30.310 30.300 -0.001 0.000 0.869 68 R HN 0.347 nan 8.270 nan 0.000 0.455 69 Q N -1.664 118.137 119.800 0.002 0.000 2.319 69 Q HA 0.136 4.476 4.340 0.000 0.000 0.202 69 Q C 0.492 176.500 176.000 0.014 0.000 0.896 69 Q CA 0.407 56.213 55.803 0.005 0.000 0.942 69 Q CB 1.248 29.987 28.738 0.001 0.000 1.083 69 Q HN 0.520 nan 8.270 nan 0.000 0.510 70 G N 0.777 109.588 108.800 0.017 0.000 2.176 70 G HA2 -0.251 3.709 3.960 0.000 0.000 0.252 70 G HA3 -0.251 3.709 3.960 0.000 0.000 0.252 70 G C 0.098 175.022 174.900 0.040 0.000 1.024 70 G CA 0.036 45.152 45.100 0.027 0.000 0.755 70 G HN 0.227 nan 8.290 nan 0.000 0.507 71 V N 0.361 120.298 119.914 0.040 0.000 2.540 71 V HA 0.378 4.498 4.120 0.000 0.000 0.297 71 V C 1.871 178.012 176.094 0.079 0.000 1.024 71 V CA 1.456 63.792 62.300 0.061 0.000 1.105 71 V CB 1.169 33.024 31.823 0.055 0.000 0.938 71 V HN 0.601 nan 8.190 nan 0.000 0.482 72 G N 4.103 112.973 108.800 0.117 0.000 2.603 72 G HA2 0.085 4.045 3.960 0.000 0.000 0.214 72 G HA3 0.085 4.045 3.960 0.000 0.000 0.214 72 G C -0.079 174.953 174.900 0.220 0.000 1.140 72 G CA 0.263 45.457 45.100 0.157 0.000 0.800 72 G HN 0.482 nan 8.290 nan 0.000 0.533 73 F N -0.596 119.381 119.950 0.045 0.000 2.641 73 F HA 0.565 5.092 4.527 0.000 0.000 0.308 73 F C -1.316 174.513 175.800 0.049 0.000 1.105 73 F CA -0.969 57.045 58.000 0.024 0.000 0.964 73 F CB 2.151 41.151 39.000 -0.001 0.000 1.294 73 F HN -0.177 nan 8.300 nan 0.000 0.442 74 V N 5.045 125.073 119.914 0.189 0.000 2.448 74 V HA 0.552 4.672 4.120 0.000 0.000 0.295 74 V C -0.995 175.334 176.094 0.392 0.000 1.025 74 V CA -0.809 61.639 62.300 0.247 0.000 0.859 74 V CB 1.771 33.654 31.823 0.100 0.000 0.988 74 V HN 0.522 nan 8.190 nan 0.000 0.431 75 V N 6.812 126.924 119.914 0.331 0.000 2.357 75 V HA 0.541 4.662 4.120 0.000 0.000 0.284 75 V C -0.296 175.932 176.094 0.224 0.000 1.018 75 V CA -0.382 62.095 62.300 0.295 0.000 0.841 75 V CB 1.554 33.522 31.823 0.242 0.000 0.991 75 V HN 0.737 nan 8.190 nan 0.000 0.437 76 I N 4.768 125.450 120.570 0.185 0.000 2.545 76 I HA 0.588 4.758 4.170 0.000 0.000 0.292 76 I C -0.886 175.262 176.117 0.052 0.000 1.040 76 I CA -0.456 60.914 61.300 0.118 0.000 1.068 76 I CB 2.071 40.094 38.000 0.039 0.000 1.251 76 I HN 0.610 nan 8.210 nan 0.000 0.424 77 N N 5.810 124.545 118.700 0.057 0.000 2.524 77 N HA 0.461 5.201 4.740 0.000 0.000 0.261 77 N C -0.307 175.178 175.510 -0.042 0.000 0.998 77 N CA -0.326 52.689 53.050 -0.058 0.000 0.915 77 N CB 1.914 40.427 38.487 0.043 0.000 1.187 77 N HN 0.698 nan 8.380 nan 0.000 0.507 78 A N 2.289 125.052 122.820 -0.094 0.000 2.345 78 A HA 0.498 4.818 4.320 0.000 0.000 0.225 78 A C 1.311 178.865 177.584 -0.050 0.000 1.243 78 A CA 0.449 52.477 52.037 -0.015 0.000 0.875 78 A CB -0.811 18.202 19.000 0.023 0.000 0.929 78 A HN 0.977 nan 8.150 nan 0.000 0.502 79 G N -0.202 108.553 108.800 -0.075 0.000 2.614 79 G HA2 -0.125 3.835 3.960 0.000 0.000 0.303 79 G HA3 -0.125 3.835 3.960 0.000 0.000 0.303 79 G C 1.442 176.341 174.900 -0.002 0.000 1.270 79 G CA 1.160 46.234 45.100 -0.043 0.000 0.988 79 G HN 1.479 nan 8.290 nan 0.000 0.551 80 A N -1.814 121.008 122.820 0.004 0.000 1.958 80 A HA -0.058 4.262 4.320 0.000 0.000 0.221 80 A C 2.179 179.886 177.584 0.205 0.000 1.178 80 A CA 2.811 54.945 52.037 0.162 0.000 0.642 80 A CB -0.627 18.415 19.000 0.071 0.000 0.816 80 A HN 0.974 nan 8.150 nan 0.000 0.453 81 Y N 1.028 121.363 120.300 0.057 0.000 2.483 81 Y HA -0.108 4.442 4.550 0.000 0.000 0.291 81 Y C 2.699 178.607 175.900 0.013 0.000 1.143 81 Y CA 0.819 58.942 58.100 0.039 0.000 1.289 81 Y CB -1.772 36.696 38.460 0.014 0.000 0.983 81 Y HN 0.322 nan 8.280 nan 0.000 0.556 82 T N -1.047 113.527 114.554 0.034 0.000 2.778 82 T HA -0.235 4.115 4.350 0.000 0.000 0.269 82 T C 1.095 175.739 174.700 -0.094 0.000 1.050 82 T CA 2.222 64.244 62.100 -0.130 0.000 1.137 82 T CB -0.334 68.292 68.868 -0.403 0.000 0.860 82 T HN 0.604 nan 8.240 nan 0.000 0.468 83 H N -0.425 118.811 119.070 0.275 0.000 2.622 83 H HA 0.236 4.792 4.556 0.000 0.000 0.269 83 H C 2.209 177.736 175.328 0.332 0.000 0.977 83 H CA 1.044 57.233 56.048 0.234 0.000 1.179 83 H CB 0.511 30.422 29.762 0.248 0.000 1.458 83 H HN 0.426 nan 8.280 nan 0.000 0.531 84 T N -4.052 110.771 114.554 0.448 0.000 2.969 84 T HA 0.109 4.459 4.350 0.000 0.000 0.258 84 T C 0.893 175.690 174.700 0.161 0.000 0.962 84 T CA -0.212 62.102 62.100 0.357 0.000 0.903 84 T CB 0.114 69.131 68.868 0.249 0.000 1.177 84 T HN 0.036 nan 8.240 nan 0.000 0.511 85 S N 1.847 117.625 115.700 0.131 0.000 3.170 85 S HA 0.415 4.885 4.470 0.000 0.000 0.257 85 S C 1.327 175.793 174.600 -0.224 0.000 1.284 85 S CA -0.502 57.632 58.200 -0.111 0.000 0.973 85 S CB -0.263 62.847 63.200 -0.149 0.000 1.330 85 S HN 0.294 nan 8.310 nan 0.000 0.493 86 V N 4.545 124.141 119.914 -0.531 0.000 2.453 86 V HA -0.174 3.946 4.120 0.000 0.000 0.252 86 V C 2.640 178.583 176.094 -0.252 0.000 1.068 86 V CA 2.392 64.373 62.300 -0.532 0.000 1.070 86 V CB -1.172 30.307 31.823 -0.573 0.000 0.664 86 V HN 0.819 nan 8.190 nan 0.000 0.461 87 G N -0.214 108.456 108.800 -0.217 0.000 2.440 87 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 87 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 87 G C 1.563 176.391 174.900 -0.119 0.000 1.154 87 G CA 1.103 46.112 45.100 -0.152 0.000 0.767 87 G HN 0.512 nan 8.290 nan 0.000 0.552 88 I N 0.164 120.655 120.570 -0.133 0.000 2.252 88 I HA -0.126 4.044 4.170 0.000 0.000 0.245 88 I C 2.822 178.862 176.117 -0.127 0.000 1.102 88 I CA 1.047 62.281 61.300 -0.110 0.000 1.385 88 I CB -0.232 37.718 38.000 -0.084 0.000 1.064 88 I HN 0.128 nan 8.210 nan 0.000 0.414 89 R N 1.238 121.675 120.500 -0.105 0.000 2.094 89 R HA -0.245 4.095 4.340 0.000 0.000 0.239 89 R C 1.633 177.904 176.300 -0.048 0.000 1.137 89 R CA 2.462 58.519 56.100 -0.072 0.000 0.943 89 R CB -0.385 29.925 30.300 0.016 0.000 0.850 89 R HN 0.271 nan 8.270 nan 0.000 0.433 90 D N 0.088 120.461 120.400 -0.046 0.000 2.264 90 D HA -0.053 4.587 4.640 0.000 0.000 0.208 90 D C 1.614 177.911 176.300 -0.004 0.000 0.966 90 D CA 1.195 55.181 54.000 -0.023 0.000 0.864 90 D CB -0.056 40.723 40.800 -0.035 0.000 0.933 90 D HN 0.435 nan 8.370 nan 0.000 0.499 91 A N 0.327 123.150 122.820 0.004 0.000 1.872 91 A HA -0.064 4.256 4.320 0.000 0.000 0.214 91 A C 2.265 179.856 177.584 0.010 0.000 1.187 91 A CA 0.702 52.782 52.037 0.072 0.000 0.614 91 A CB -0.688 18.370 19.000 0.097 0.000 0.826 91 A HN 0.182 nan 8.150 nan 0.000 0.442 92 L N -0.335 120.850 121.223 -0.063 0.000 2.017 92 L HA -0.199 4.141 4.340 0.000 0.000 0.208 92 L C 2.579 179.461 176.870 0.019 0.000 1.073 92 L CA 1.229 56.025 54.840 -0.074 0.000 0.745 92 L CB -0.659 41.223 42.059 -0.294 0.000 0.894 92 L HN 0.361 nan 8.230 nan 0.000 0.432 93 L N -0.524 120.720 121.223 0.036 0.000 2.083 93 L HA -0.144 4.196 4.340 0.000 0.000 0.209 93 L C 2.694 179.571 176.870 0.012 0.000 1.083 93 L CA 1.382 56.251 54.840 0.049 0.000 0.752 93 L CB -1.331 40.759 42.059 0.052 0.000 0.899 93 L HN 0.360 nan 8.230 nan 0.000 0.433 94 G N 0.225 109.017 108.800 -0.014 0.000 2.433 94 G HA2 -0.287 3.674 3.960 0.000 0.000 0.216 94 G HA3 -0.287 3.674 3.960 0.000 0.000 0.216 94 G C 1.628 176.488 174.900 -0.067 0.000 1.186 94 G CA 1.342 46.412 45.100 -0.051 0.000 0.779 94 G HN 0.449 nan 8.290 nan 0.000 0.543 95 T N -1.633 112.880 114.554 -0.069 0.000 3.072 95 T HA 0.343 4.693 4.350 0.000 0.000 0.266 95 T C 1.612 176.300 174.700 -0.020 0.000 1.127 95 T CA 1.172 63.238 62.100 -0.056 0.000 1.107 95 T CB -0.274 68.572 68.868 -0.036 0.000 0.910 95 T HN 1.564 nan 8.240 nan 0.000 0.513 96 A N 0.327 123.145 122.820 -0.003 0.000 2.869 96 A HA -0.111 4.209 4.320 0.000 0.000 0.280 96 A C 0.200 177.790 177.584 0.010 0.000 1.458 96 A CA 0.624 52.669 52.037 0.013 0.000 0.776 96 A CB -2.750 16.256 19.000 0.010 0.000 1.028 96 A HN 0.717 nan 8.150 nan 0.000 0.547 97 I N 1.639 122.213 120.570 0.007 0.000 2.331 97 I HA 0.369 4.539 4.170 0.000 0.000 0.292 97 I C -1.486 174.581 176.117 -0.083 0.000 0.998 97 I CA -2.274 59.007 61.300 -0.032 0.000 1.267 97 I CB 1.329 39.315 38.000 -0.022 0.000 1.386 97 I HN 0.222 nan 8.210 nan 0.000 0.476 98 P HA 0.177 nan 4.420 nan 0.000 0.271 98 P C -1.113 175.643 177.300 -0.907 0.000 1.218 98 P CA 0.102 62.860 63.100 -0.569 0.000 0.780 98 P CB 0.567 31.822 31.700 -0.742 0.000 0.901 99 F N 0.314 119.836 119.950 -0.714 0.000 2.626 99 F HA 0.736 5.263 4.527 0.000 0.000 0.311 99 F C -1.252 174.480 175.800 -0.115 0.000 1.088 99 F CA -1.576 56.162 58.000 -0.437 0.000 0.949 99 F CB 1.144 40.030 39.000 -0.189 0.000 1.322 99 F HN 0.053 nan 8.300 nan 0.000 0.461 100 I N 1.713 122.441 120.570 0.264 0.000 2.418 100 I HA 0.280 4.450 4.170 0.000 0.000 0.287 100 I C -0.575 175.670 176.117 0.214 0.000 1.008 100 I CA -0.672 60.715 61.300 0.144 0.000 1.104 100 I CB 1.882 39.966 38.000 0.141 0.000 1.264 100 I HN 0.745 nan 8.210 nan 0.000 0.438 101 E N 5.593 125.901 120.200 0.181 0.000 2.290 101 E HA 0.367 4.717 4.350 0.000 0.000 0.277 101 E C -1.329 175.256 176.600 -0.025 0.000 1.035 101 E CA -0.336 56.131 56.400 0.111 0.000 0.873 101 E CB 1.222 31.020 29.700 0.163 0.000 1.029 101 E HN 0.332 nan 8.360 nan 0.000 0.419 102 V N 5.603 125.414 119.914 -0.173 0.000 2.555 102 V HA 0.296 4.416 4.120 0.000 0.000 0.302 102 V C -0.567 175.251 176.094 -0.460 0.000 1.038 102 V CA -0.725 61.409 62.300 -0.276 0.000 0.887 102 V CB 1.803 33.356 31.823 -0.449 0.000 0.991 102 V HN 0.694 nan 8.190 nan 0.000 0.434 103 H N 4.685 123.664 119.070 -0.151 0.000 2.658 103 H HA 0.439 4.995 4.556 0.000 0.000 0.337 103 H C 0.739 175.992 175.328 -0.125 0.000 1.009 103 H CA -0.507 55.475 56.048 -0.110 0.000 1.231 103 H CB 2.311 32.037 29.762 -0.061 0.000 1.508 103 H HN 0.506 nan 8.280 nan 0.000 0.517 104 I N 1.455 122.020 120.570 -0.009 0.000 2.194 104 I HA -0.226 3.944 4.170 0.000 0.000 0.246 104 I C 1.616 177.765 176.117 0.052 0.000 1.093 104 I CA 1.508 62.819 61.300 0.017 0.000 1.355 104 I CB -0.008 38.044 38.000 0.087 0.000 1.046 104 I HN 0.525 nan 8.210 nan 0.000 0.413 105 T N -2.056 112.538 114.554 0.067 0.000 2.948 105 T HA 0.172 4.522 4.350 0.000 0.000 0.285 105 T C -0.010 174.700 174.700 0.018 0.000 1.019 105 T CA -0.809 61.317 62.100 0.043 0.000 1.013 105 T CB 1.422 70.313 68.868 0.038 0.000 1.117 105 T HN 0.195 nan 8.240 nan 0.000 0.533 106 N N 1.461 120.158 118.700 -0.006 0.000 2.663 106 N HA 0.146 4.887 4.740 0.000 0.000 0.250 106 N C 1.370 176.814 175.510 -0.110 0.000 1.129 106 N CA -0.443 52.583 53.050 -0.040 0.000 0.995 106 N CB 0.282 38.769 38.487 0.001 0.000 1.324 106 N HN 0.479 nan 8.380 nan 0.000 0.512 107 V N 3.142 122.921 119.914 -0.224 0.000 2.353 107 V HA -0.331 3.789 4.120 0.000 0.000 0.260 107 V C 1.711 177.613 176.094 -0.319 0.000 1.091 107 V CA 1.788 63.890 62.300 -0.330 0.000 1.088 107 V CB -0.759 30.715 31.823 -0.581 0.000 0.672 107 V HN 0.802 nan 8.190 nan 0.000 0.455 108 H N -1.205 117.793 119.070 -0.121 0.000 2.546 108 H HA -0.054 4.502 4.556 0.000 0.000 0.277 108 H C 2.256 177.540 175.328 -0.072 0.000 1.004 108 H CA 1.092 56.992 56.048 -0.246 0.000 1.231 108 H CB 0.041 29.595 29.762 -0.346 0.000 1.382 108 H HN 0.563 nan 8.280 nan 0.000 0.580 109 Q N 0.304 120.120 119.800 0.027 0.000 2.378 109 Q HA 0.031 4.371 4.340 0.000 0.000 0.205 109 Q C 0.934 176.946 176.000 0.021 0.000 0.954 109 Q CA 0.387 56.206 55.803 0.027 0.000 0.901 109 Q CB 0.506 29.242 28.738 -0.002 0.000 0.981 109 Q HN 0.362 nan 8.270 nan 0.000 0.483 110 R N 0.084 120.580 120.500 -0.006 0.000 2.523 110 R HA 0.224 4.564 4.340 0.000 0.000 0.223 110 R C -0.204 175.961 176.300 -0.224 0.000 1.280 110 R CA -0.762 55.269 56.100 -0.116 0.000 1.047 110 R CB 0.264 30.457 30.300 -0.179 0.000 1.650 110 R HN -0.015 nan 8.270 nan 0.000 0.545 111 E N 1.445 121.391 120.200 -0.424 0.000 2.437 111 E HA -0.053 4.297 4.350 0.000 0.000 0.263 111 E C -1.813 174.297 176.600 -0.817 0.000 1.030 111 E CA -0.614 55.463 56.400 -0.539 0.000 0.934 111 E CB 0.144 29.418 29.700 -0.710 0.000 0.943 111 E HN 0.273 nan 8.360 nan 0.000 0.444 112 P HA -0.193 nan 4.420 nan 0.000 0.217 112 P C 0.832 177.730 177.300 -0.671 0.000 1.148 112 P CA 1.085 63.685 63.100 -0.833 0.000 0.828 112 P CB -0.060 31.468 31.700 -0.287 0.000 0.783 113 F N -0.622 119.109 119.950 -0.365 0.000 2.333 113 F HA -0.053 4.474 4.527 0.000 0.000 0.300 113 F C 1.621 177.200 175.800 -0.369 0.000 1.083 113 F CA 0.872 58.707 58.000 -0.274 0.000 1.395 113 F CB -1.254 37.630 39.000 -0.192 0.000 1.056 113 F HN -0.225 nan 8.300 nan 0.000 0.529 114 R N -0.175 119.774 120.500 -0.918 0.000 2.310 114 R HA 0.079 4.420 4.340 0.000 0.000 0.202 114 R C 1.113 177.281 176.300 -0.221 0.000 0.933 114 R CA 0.408 55.985 56.100 -0.872 0.000 1.054 114 R CB -0.638 29.149 30.300 -0.855 0.000 0.985 114 R HN 0.580 nan 8.270 nan 0.000 0.489 115 H N -0.135 118.815 119.070 -0.200 0.000 2.535 115 H HA 0.073 4.630 4.556 0.000 0.000 0.273 115 H C 0.176 175.533 175.328 0.048 0.000 0.983 115 H CA -0.017 56.002 56.048 -0.047 0.000 1.238 115 H CB 0.516 30.291 29.762 0.022 0.000 1.412 115 H HN 0.010 nan 8.280 nan 0.000 0.562 116 Q N 1.310 121.215 119.800 0.176 0.000 2.257 116 Q HA 0.310 4.651 4.340 0.000 0.000 0.255 116 Q C -0.402 175.691 176.000 0.154 0.000 0.920 116 Q CA -0.299 55.563 55.803 0.098 0.000 0.927 116 Q CB 2.551 31.291 28.738 0.004 0.000 1.229 116 Q HN 0.066 nan 8.270 nan 0.000 0.433 117 S N 1.268 116.995 115.700 0.045 0.000 2.532 117 S HA 0.454 4.924 4.470 0.000 0.000 0.301 117 S C -0.351 174.196 174.600 -0.088 0.000 1.083 117 S CA -0.447 57.769 58.200 0.026 0.000 1.025 117 S CB 0.618 63.883 63.200 0.109 0.000 1.056 117 S HN 0.527 nan 8.310 nan 0.000 0.494 118 Y N 2.933 123.295 120.300 0.103 0.000 2.490 118 Y HA 0.301 4.851 4.550 0.000 0.000 0.281 118 Y C 1.418 177.381 175.900 0.105 0.000 1.174 118 Y CA 0.284 58.436 58.100 0.088 0.000 1.295 118 Y CB -0.066 38.429 38.460 0.058 0.000 1.062 118 Y HN 0.514 nan 8.280 nan 0.000 0.522 119 L N -2.208 119.166 121.223 0.252 0.000 2.200 119 L HA -0.044 4.296 4.340 0.000 0.000 0.200 119 L C 2.258 179.334 176.870 0.344 0.000 1.072 119 L CA 0.623 55.662 54.840 0.331 0.000 0.787 119 L CB -0.761 41.477 42.059 0.297 0.000 0.957 119 L HN -0.079 nan 8.230 nan 0.000 0.459 120 S N 0.925 116.754 115.700 0.215 0.000 2.389 120 S HA -0.225 4.245 4.470 0.000 0.000 0.231 120 S C 1.473 176.118 174.600 0.076 0.000 1.052 120 S CA 1.976 60.257 58.200 0.134 0.000 1.053 120 S CB -0.516 62.749 63.200 0.109 0.000 0.886 120 S HN 0.641 nan 8.310 nan 0.000 0.456 121 D N -0.200 120.256 120.400 0.093 0.000 2.340 121 D HA 0.001 4.642 4.640 0.000 0.000 0.220 121 D C 1.124 177.452 176.300 0.048 0.000 1.039 121 D CA 0.378 54.412 54.000 0.058 0.000 0.866 121 D CB 0.035 40.874 40.800 0.065 0.000 0.913 121 D HN 0.247 nan 8.370 nan 0.000 0.523 122 K N 0.194 120.641 120.400 0.078 0.000 2.373 122 K HA 0.309 4.629 4.320 0.000 0.000 0.200 122 K C 0.808 177.214 176.600 -0.324 0.000 1.054 122 K CA -0.165 56.138 56.287 0.027 0.000 1.065 122 K CB 1.512 34.144 32.500 0.220 0.000 0.886 122 K HN 0.125 nan 8.250 nan 0.000 0.546 123 A N 1.007 123.548 122.820 -0.465 0.000 2.346 123 A HA 0.228 4.548 4.320 0.000 0.000 0.252 123 A C 1.626 178.882 177.584 -0.548 0.000 1.089 123 A CA -0.287 51.141 52.037 -1.016 0.000 0.797 123 A CB 0.508 19.207 19.000 -0.501 0.000 1.047 123 A HN -0.096 nan 8.150 nan 0.000 0.494 124 V N 0.530 120.128 119.914 -0.527 0.000 2.283 124 V HA 0.159 4.279 4.120 0.000 0.000 0.243 124 V C 1.336 177.314 176.094 -0.194 0.000 1.039 124 V CA 2.194 64.352 62.300 -0.236 0.000 1.016 124 V CB -1.119 30.645 31.823 -0.099 0.000 0.650 124 V HN 1.104 nan 8.190 nan 0.000 0.449 125 A N -0.989 121.692 122.820 -0.230 0.000 2.532 125 A HA 0.756 5.076 4.320 0.000 0.000 0.290 125 A C -1.360 176.154 177.584 -0.117 0.000 1.143 125 A CA -0.424 51.500 52.037 -0.188 0.000 0.728 125 A CB 2.100 20.933 19.000 -0.278 0.000 1.317 125 A HN 0.056 nan 8.150 nan 0.000 0.414 126 V N 0.961 120.838 119.914 -0.062 0.000 2.483 126 V HA 0.500 4.620 4.120 0.000 0.000 0.297 126 V C -0.832 175.265 176.094 0.004 0.000 1.027 126 V CA -0.068 62.238 62.300 0.011 0.000 0.855 126 V CB 1.068 32.933 31.823 0.070 0.000 0.995 126 V HN 0.657 nan 8.190 nan 0.000 0.424 127 I N 5.139 125.709 120.570 -0.000 0.000 2.406 127 I HA 0.754 4.924 4.170 0.000 0.000 0.290 127 I C -0.271 175.864 176.117 0.032 0.000 0.999 127 I CA -0.314 60.975 61.300 -0.018 0.000 1.124 127 I CB 1.761 39.712 38.000 -0.083 0.000 1.289 127 I HN 0.893 nan 8.210 nan 0.000 0.441 128 C N 2.720 122.049 119.300 0.048 0.000 3.090 128 C HA 0.821 5.281 4.460 0.000 0.000 0.347 128 C C 0.670 175.683 174.990 0.039 0.000 1.147 128 C CA 0.010 59.067 59.018 0.065 0.000 1.305 128 C CB 0.982 28.782 27.740 0.100 0.000 1.692 128 C HN 1.266 nan 8.230 nan 0.000 0.506 129 G N 1.679 110.500 108.800 0.035 0.000 2.141 129 G HA2 -0.175 3.785 3.960 0.000 0.000 0.242 129 G HA3 -0.175 3.785 3.960 0.000 0.000 0.242 129 G C -0.035 174.893 174.900 0.048 0.000 0.982 129 G CA 0.420 45.541 45.100 0.035 0.000 0.662 129 G HN 1.412 nan 8.290 nan 0.000 0.527 130 L N 0.911 122.164 121.223 0.050 0.000 2.611 130 L HA 0.550 4.890 4.340 0.000 0.000 0.229 130 L C 1.823 178.772 176.870 0.132 0.000 1.137 130 L CA 1.860 56.760 54.840 0.100 0.000 0.901 130 L CB -0.303 41.814 42.059 0.097 0.000 1.098 130 L HN 1.506 nan 8.230 nan 0.000 0.456 131 G N -1.052 107.800 108.800 0.087 0.000 2.553 131 G HA2 -0.312 3.648 3.960 0.000 0.000 0.242 131 G HA3 -0.312 3.648 3.960 0.000 0.000 0.242 131 G C 0.733 175.710 174.900 0.129 0.000 1.277 131 G CA -0.264 44.900 45.100 0.107 0.000 0.910 131 G HN -0.143 nan 8.290 nan 0.000 0.576 132 V N 0.400 120.429 119.914 0.192 0.000 2.759 132 V HA -0.054 4.066 4.120 0.000 0.000 0.256 132 V C 2.195 178.479 176.094 0.317 0.000 1.080 132 V CA 2.688 65.163 62.300 0.292 0.000 1.101 132 V CB -0.731 31.234 31.823 0.237 0.000 0.698 132 V HN 0.629 nan 8.190 nan 0.000 0.477 133 Y N 1.692 122.058 120.300 0.110 0.000 2.333 133 Y HA -0.072 4.478 4.550 0.000 0.000 0.290 133 Y C 2.182 178.117 175.900 0.060 0.000 1.144 133 Y CA 1.150 59.301 58.100 0.084 0.000 1.228 133 Y CB -0.690 37.801 38.460 0.053 0.000 0.985 133 Y HN 0.226 nan 8.280 nan 0.000 0.542 134 G N -0.737 108.022 108.800 -0.067 0.000 2.442 134 G HA2 -0.332 3.628 3.960 0.000 0.000 0.219 134 G HA3 -0.332 3.628 3.960 0.000 0.000 0.219 134 G C 1.330 176.078 174.900 -0.254 0.000 1.141 134 G CA 1.214 46.182 45.100 -0.221 0.000 0.763 134 G HN 0.479 nan 8.290 nan 0.000 0.554 135 Y N 1.267 121.521 120.300 -0.077 0.000 2.081 135 Y HA -0.158 4.392 4.550 0.000 0.000 0.280 135 Y C 3.358 179.194 175.900 -0.108 0.000 1.163 135 Y CA 1.762 59.825 58.100 -0.060 0.000 1.135 135 Y CB -1.085 37.367 38.460 -0.014 0.000 0.970 135 Y HN 0.121 nan 8.280 nan 0.000 0.498 136 T N 0.059 114.623 114.554 0.018 0.000 2.684 136 T HA -0.273 4.077 4.350 0.000 0.000 0.267 136 T C 2.215 176.801 174.700 -0.190 0.000 1.036 136 T CA 1.518 63.578 62.100 -0.066 0.000 1.148 136 T CB -0.817 68.049 68.868 -0.002 0.000 0.863 136 T HN 0.468 nan 8.240 nan 0.000 0.436 137 A N 1.705 124.262 122.820 -0.439 0.000 1.873 137 A HA -0.021 4.299 4.320 0.000 0.000 0.218 137 A C 2.692 180.199 177.584 -0.127 0.000 1.193 137 A CA 2.308 54.158 52.037 -0.312 0.000 0.629 137 A CB -1.377 17.385 19.000 -0.397 0.000 0.826 137 A HN 0.539 nan 8.150 nan 0.000 0.447 138 A N 0.148 122.899 122.820 -0.115 0.000 1.873 138 A HA -0.177 4.143 4.320 0.000 0.000 0.218 138 A C 1.994 179.556 177.584 -0.037 0.000 1.193 138 A CA 1.953 53.959 52.037 -0.050 0.000 0.629 138 A CB -0.679 18.317 19.000 -0.006 0.000 0.826 138 A HN 0.505 nan 8.150 nan 0.000 0.447 139 I N -0.234 120.326 120.570 -0.016 0.000 2.361 139 I HA -0.161 4.010 4.170 0.000 0.000 0.251 139 I C 2.106 178.194 176.117 -0.049 0.000 1.133 139 I CA 1.207 62.490 61.300 -0.029 0.000 1.413 139 I CB -1.564 36.442 38.000 0.010 0.000 1.073 139 I HN 0.321 nan 8.210 nan 0.000 0.424 140 E N -0.094 120.091 120.200 -0.025 0.000 2.274 140 E HA -0.183 4.167 4.350 0.000 0.000 0.194 140 E C 2.018 178.613 176.600 -0.009 0.000 0.996 140 E CA 0.782 57.175 56.400 -0.011 0.000 0.840 140 E CB -0.162 29.544 29.700 0.010 0.000 0.772 140 E HN 0.592 nan 8.360 nan 0.000 0.491 141 Y N 0.783 120.993 120.300 -0.150 0.000 2.231 141 Y HA 0.031 4.581 4.550 0.000 0.000 0.294 141 Y C 2.222 177.944 175.900 -0.298 0.000 1.120 141 Y CA 1.167 59.174 58.100 -0.154 0.000 1.141 141 Y CB -0.242 38.138 38.460 -0.134 0.000 1.022 141 Y HN -0.007 nan 8.280 nan 0.000 0.523 142 A N 0.769 123.361 122.820 -0.380 0.000 1.884 142 A HA -0.227 4.093 4.320 0.000 0.000 0.219 142 A C 2.004 179.347 177.584 -0.402 0.000 1.197 142 A CA 2.035 53.524 52.037 -0.912 0.000 0.637 142 A CB -1.347 17.218 19.000 -0.724 0.000 0.827 142 A HN 0.507 nan 8.150 nan 0.000 0.450 143 L N -0.838 120.258 121.223 -0.212 0.000 2.711 143 L HA -0.007 4.333 4.340 0.000 0.000 0.242 143 L C 1.136 177.954 176.870 -0.087 0.000 1.153 143 L CA 0.653 55.433 54.840 -0.100 0.000 0.898 143 L CB -0.629 41.392 42.059 -0.062 0.000 1.044 143 L HN 0.529 nan 8.230 nan 0.000 0.437 144 N N -2.430 116.189 118.700 -0.134 0.000 2.082 144 N HA 0.030 4.770 4.740 0.000 0.000 0.228 144 N C -0.189 175.239 175.510 -0.137 0.000 1.341 144 N CA -0.349 52.618 53.050 -0.138 0.000 0.873 144 N CB 0.974 39.343 38.487 -0.197 0.000 1.137 144 N HN 0.084 nan 8.380 nan 0.000 0.505 145 Y N 2.447 122.593 120.300 -0.257 0.000 2.304 145 Y HA 0.163 4.713 4.550 0.000 0.000 0.327 145 Y C 0.764 176.644 175.900 -0.032 0.000 1.209 145 Y CA -0.046 57.957 58.100 -0.162 0.000 1.299 145 Y CB 0.546 38.989 38.460 -0.028 0.000 1.249 145 Y HN -0.004 nan 8.280 nan 0.000 0.519 146 Q N 0.000 119.497 119.800 -0.506 0.000 2.315 146 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 146 Q CA 0.000 55.635 55.803 -0.280 0.000 1.022 146 Q CB 0.000 28.528 28.738 -0.350 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481