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 3hog_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKKAVAVLK GNSNVEGVVT LSQDDDGPTT VNVRITGLAP GLHGFHLHEY DATA SEQUENCE GDTTNGcMST GAHFNPNKLT HXXXXXXXXH AGDLGNIVAN ADGVAEVTLV DATA SEQUENCE DNQIPLTGPN SVVGRALVVH ELXXXXXXXX XXXXXXXXXX XGRLAcGVVG DATA SEQUENCE LTPI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 T N 0.337 114.895 114.554 0.007 0.000 2.873 2 T HA -0.190 4.156 4.350 -0.006 0.000 0.258 2 T C 0.692 175.396 174.700 0.008 0.000 1.024 2 T CA 2.490 64.594 62.100 0.007 0.000 1.165 2 T CB -0.399 68.473 68.868 0.007 0.000 0.827 2 T HN 0.643 nan 8.240 nan 0.000 0.495 3 K N 0.005 120.411 120.400 0.009 0.000 2.557 3 K HA 0.384 4.700 4.320 -0.006 0.000 0.257 3 K C -1.737 174.870 176.600 0.011 0.000 0.933 3 K CA -0.759 55.534 56.287 0.009 0.000 0.820 3 K CB 1.368 33.874 32.500 0.009 0.000 1.330 3 K HN -0.076 nan 8.250 nan 0.000 0.432 4 K N 1.591 121.997 120.400 0.011 0.000 2.385 4 K HA 0.809 5.125 4.320 -0.006 0.000 0.248 4 K C -1.318 175.289 176.600 0.013 0.000 0.955 4 K CA -1.082 55.212 56.287 0.013 0.000 0.816 4 K CB 2.196 34.703 32.500 0.012 0.000 1.250 4 K HN 0.635 nan 8.250 nan 0.000 0.434 5 A N 0.893 123.723 122.820 0.016 0.000 2.569 5 A HA 0.828 5.144 4.320 -0.006 0.000 0.290 5 A C -1.663 175.934 177.584 0.021 0.000 1.136 5 A CA -0.737 51.310 52.037 0.016 0.000 0.710 5 A CB 2.068 21.077 19.000 0.015 0.000 1.303 5 A HN 0.409 nan 8.150 nan 0.000 0.413 6 V N -1.010 118.917 119.914 0.021 0.000 3.120 6 V HA 0.848 4.964 4.120 -0.006 0.000 0.303 6 V C -1.048 175.062 176.094 0.027 0.000 1.238 6 V CA 0.201 62.517 62.300 0.026 0.000 1.008 6 V CB 2.029 33.863 31.823 0.019 0.000 1.064 6 V HN 2.242 nan 8.190 nan 0.000 0.434 7 A N 4.335 127.177 122.820 0.037 0.000 2.393 7 A HA 0.839 5.155 4.320 -0.006 0.000 0.306 7 A C -1.282 176.320 177.584 0.031 0.000 1.050 7 A CA -0.517 51.541 52.037 0.036 0.000 0.724 7 A CB 1.946 20.978 19.000 0.053 0.000 1.248 7 A HN 1.105 nan 8.150 nan 0.000 0.424 8 V N 3.311 123.235 119.914 0.018 0.000 2.383 8 V HA 0.333 4.449 4.120 -0.006 0.000 0.275 8 V C -0.616 175.482 176.094 0.006 0.000 1.036 8 V CA -0.382 61.923 62.300 0.009 0.000 0.889 8 V CB 0.959 32.782 31.823 0.001 0.000 0.985 8 V HN 0.706 nan 8.190 nan 0.000 0.459 9 L N 6.661 127.885 121.223 0.001 0.000 2.295 9 L HA 0.625 4.961 4.340 -0.006 0.000 0.285 9 L C 0.153 177.011 176.870 -0.021 0.000 1.035 9 L CA 0.140 54.977 54.840 -0.005 0.000 0.806 9 L CB 1.152 43.209 42.059 -0.003 0.000 1.214 9 L HN 0.596 nan 8.230 nan 0.000 0.426 10 K N 1.247 121.632 120.400 -0.024 0.000 2.533 10 K HA 0.867 5.183 4.320 -0.006 0.000 0.272 10 K C -0.537 176.043 176.600 -0.034 0.000 0.985 10 K CA -0.880 55.391 56.287 -0.028 0.000 0.876 10 K CB 2.884 35.370 32.500 -0.022 0.000 1.452 10 K HN 0.711 nan 8.250 nan 0.000 0.439 11 G N 0.205 108.985 108.800 -0.033 0.000 2.753 11 G HA2 0.098 4.054 3.960 -0.006 0.000 0.303 11 G HA3 0.098 4.054 3.960 -0.006 0.000 0.303 11 G C -1.256 173.629 174.900 -0.026 0.000 1.242 11 G CA -0.424 44.655 45.100 -0.035 0.000 0.810 11 G HN 0.439 nan 8.290 nan 0.000 0.515 12 N N 0.759 119.445 118.700 -0.024 0.000 3.091 12 N HA 0.395 5.131 4.740 -0.006 0.000 0.301 12 N C -0.059 175.443 175.510 -0.012 0.000 1.325 12 N CA 0.328 53.368 53.050 -0.016 0.000 1.143 12 N CB -0.446 38.032 38.487 -0.014 0.000 1.450 12 N HN 0.729 nan 8.380 nan 0.000 0.542 13 S N -1.066 114.625 115.700 -0.015 0.000 2.714 13 S HA 0.283 4.749 4.470 -0.006 0.000 0.280 13 S C 0.034 174.624 174.600 -0.017 0.000 1.200 13 S CA -0.967 57.226 58.200 -0.012 0.000 0.900 13 S CB 0.469 63.663 63.200 -0.009 0.000 1.235 13 S HN 0.216 nan 8.310 nan 0.000 0.512 14 N N -0.210 118.480 118.700 -0.017 0.000 2.322 14 N HA 0.251 4.987 4.740 -0.006 0.000 0.194 14 N C -0.466 175.026 175.510 -0.031 0.000 1.126 14 N CA 0.022 53.060 53.050 -0.020 0.000 0.845 14 N CB 0.214 38.691 38.487 -0.016 0.000 0.976 14 N HN 0.365 nan 8.380 nan 0.000 0.475 15 V N 2.356 122.247 119.914 -0.039 0.000 2.529 15 V HA 0.037 4.153 4.120 -0.006 0.000 0.292 15 V C 0.298 176.361 176.094 -0.052 0.000 1.028 15 V CA 0.377 62.642 62.300 -0.058 0.000 1.074 15 V CB 0.176 31.955 31.823 -0.074 0.000 0.958 15 V HN 0.346 nan 8.190 nan 0.000 0.481 16 E N 3.641 123.807 120.200 -0.056 0.000 2.392 16 E HA 0.850 5.196 4.350 -0.006 0.000 0.279 16 E C -0.391 176.177 176.600 -0.053 0.000 0.964 16 E CA -0.825 55.547 56.400 -0.047 0.000 0.777 16 E CB 2.506 32.186 29.700 -0.034 0.000 1.249 16 E HN 0.768 nan 8.360 nan 0.000 0.449 17 G N -0.052 108.722 108.800 -0.044 0.000 2.489 17 G HA2 0.501 4.457 3.960 -0.006 0.000 0.305 17 G HA3 0.501 4.457 3.960 -0.006 0.000 0.305 17 G C -1.672 173.214 174.900 -0.025 0.000 1.311 17 G CA -0.423 44.649 45.100 -0.046 0.000 0.813 17 G HN 0.501 nan 8.290 nan 0.000 0.480 18 V N -0.463 119.439 119.914 -0.021 0.000 2.808 18 V HA 0.688 4.804 4.120 -0.006 0.000 0.308 18 V C -0.683 175.419 176.094 0.012 0.000 1.099 18 V CA -0.652 61.648 62.300 -0.000 0.000 0.920 18 V CB 1.848 33.669 31.823 -0.002 0.000 1.014 18 V HN 0.743 nan 8.190 nan 0.000 0.425 19 V N 3.157 123.098 119.914 0.044 0.000 2.531 19 V HA 0.647 4.764 4.120 -0.006 0.000 0.301 19 V C 0.120 176.253 176.094 0.065 0.000 1.034 19 V CA -0.466 61.880 62.300 0.078 0.000 0.865 19 V CB 2.304 34.231 31.823 0.173 0.000 0.995 19 V HN 1.033 nan 8.190 nan 0.000 0.424 20 T N 3.145 117.732 114.554 0.055 0.000 2.895 20 T HA 0.890 5.237 4.350 -0.006 0.000 0.283 20 T C -0.893 173.838 174.700 0.050 0.000 1.014 20 T CA -0.692 61.434 62.100 0.043 0.000 1.037 20 T CB 1.690 70.576 68.868 0.029 0.000 1.006 20 T HN 0.242 nan 8.240 nan 0.000 0.468 21 L N 1.533 122.780 121.223 0.040 0.000 2.401 21 L HA 0.780 5.117 4.340 -0.006 0.000 0.266 21 L C -0.093 176.793 176.870 0.027 0.000 0.991 21 L CA -0.647 54.216 54.840 0.037 0.000 0.818 21 L CB 2.390 44.470 42.059 0.035 0.000 1.321 21 L HN 0.872 nan 8.230 nan 0.000 0.413 22 S N 2.191 117.906 115.700 0.024 0.000 2.619 22 S HA 0.697 5.163 4.470 -0.006 0.000 0.280 22 S C -1.498 173.112 174.600 0.017 0.000 1.150 22 S CA -0.444 57.768 58.200 0.019 0.000 0.978 22 S CB 1.301 64.512 63.200 0.018 0.000 1.041 22 S HN 0.681 nan 8.310 nan 0.000 0.485 23 Q N 2.921 122.730 119.800 0.015 0.000 2.309 23 Q HA 0.375 4.712 4.340 -0.006 0.000 0.273 23 Q C -2.023 173.983 176.000 0.011 0.000 1.040 23 Q CA -0.628 55.183 55.803 0.013 0.000 0.834 23 Q CB 1.470 30.216 28.738 0.014 0.000 1.345 23 Q HN 0.595 nan 8.270 nan 0.000 0.414 24 D N 3.841 124.247 120.400 0.010 0.000 2.347 24 D HA 0.185 4.822 4.640 -0.006 0.000 0.235 24 D C 0.098 176.403 176.300 0.008 0.000 1.149 24 D CA 0.371 54.376 54.000 0.008 0.000 0.850 24 D CB 1.002 41.807 40.800 0.008 0.000 1.061 24 D HN 0.634 nan 8.370 nan 0.000 0.487 25 D N 1.852 122.257 120.400 0.008 0.000 3.927 25 D HA -0.296 4.340 4.640 -0.006 0.000 0.142 25 D C 0.130 176.434 176.300 0.008 0.000 0.830 25 D CA 1.270 55.274 54.000 0.007 0.000 1.091 25 D CB -0.493 40.311 40.800 0.006 0.000 0.495 25 D HN 0.475 nan 8.370 nan 0.000 0.489 26 D N 0.567 120.971 120.400 0.007 0.000 2.670 26 D HA 0.443 5.079 4.640 -0.006 0.000 0.255 26 D C 0.476 176.780 176.300 0.006 0.000 1.286 26 D CA 0.691 54.695 54.000 0.007 0.000 0.830 26 D CB -0.100 40.703 40.800 0.005 0.000 1.065 26 D HN 0.409 nan 8.370 nan 0.000 0.486 27 G N 0.337 109.141 108.800 0.007 0.000 2.508 27 G HA2 0.374 4.330 3.960 -0.006 0.000 0.278 27 G HA3 0.374 4.330 3.960 -0.006 0.000 0.278 27 G C -2.339 172.565 174.900 0.008 0.000 1.389 27 G CA -1.057 44.047 45.100 0.007 0.000 1.050 27 G HN 0.064 nan 8.290 nan 0.000 0.522 28 P HA 0.195 nan 4.420 nan 0.000 0.267 28 P C -0.295 177.012 177.300 0.012 0.000 1.200 28 P CA 0.279 63.385 63.100 0.009 0.000 0.772 28 P CB 0.672 32.378 31.700 0.010 0.000 0.855 29 T N 2.409 116.971 114.554 0.013 0.000 2.758 29 T HA 0.326 4.672 4.350 -0.006 0.000 0.285 29 T C -0.041 174.672 174.700 0.022 0.000 0.981 29 T CA -0.265 61.845 62.100 0.017 0.000 0.965 29 T CB 0.169 69.047 68.868 0.016 0.000 0.927 29 T HN 0.199 nan 8.240 nan 0.000 0.448 30 T N 3.335 117.904 114.554 0.024 0.000 2.806 30 T HA 0.492 4.838 4.350 -0.006 0.000 0.290 30 T C -0.195 174.528 174.700 0.039 0.000 0.966 30 T CA -0.449 61.668 62.100 0.029 0.000 1.060 30 T CB 0.752 69.635 68.868 0.024 0.000 0.927 30 T HN 0.312 nan 8.240 nan 0.000 0.485 31 V N 5.193 125.139 119.914 0.053 0.000 2.443 31 V HA 0.382 4.498 4.120 -0.006 0.000 0.293 31 V C -0.221 175.919 176.094 0.077 0.000 1.021 31 V CA -1.028 61.318 62.300 0.077 0.000 0.848 31 V CB 1.529 33.419 31.823 0.112 0.000 0.998 31 V HN 0.817 nan 8.190 nan 0.000 0.424 32 N N 3.530 122.267 118.700 0.063 0.000 2.408 32 N HA 0.601 5.337 4.740 -0.006 0.000 0.280 32 N C -1.105 174.428 175.510 0.037 0.000 1.002 32 N CA -0.282 52.793 53.050 0.041 0.000 0.907 32 N CB 2.691 41.193 38.487 0.025 0.000 1.161 32 N HN 0.368 nan 8.380 nan 0.000 0.488 33 V N 2.465 122.383 119.914 0.007 0.000 2.540 33 V HA 0.501 4.617 4.120 -0.006 0.000 0.302 33 V C 0.027 176.082 176.094 -0.065 0.000 1.035 33 V CA -0.746 61.527 62.300 -0.044 0.000 0.873 33 V CB 2.131 33.873 31.823 -0.135 0.000 0.992 33 V HN 0.618 nan 8.190 nan 0.000 0.428 34 R N 4.463 124.920 120.500 -0.071 0.000 2.518 34 R HA 0.703 5.039 4.340 -0.006 0.000 0.296 34 R C -1.926 174.320 176.300 -0.090 0.000 1.080 34 R CA -0.421 55.634 56.100 -0.074 0.000 0.922 34 R CB 1.334 31.606 30.300 -0.046 0.000 1.184 34 R HN 0.751 nan 8.270 nan 0.000 0.445 35 I N 3.266 123.764 120.570 -0.119 0.000 2.509 35 I HA 0.412 4.578 4.170 -0.006 0.000 0.293 35 I C 0.154 176.204 176.117 -0.112 0.000 1.020 35 I CA -0.716 60.507 61.300 -0.128 0.000 1.088 35 I CB 2.480 40.366 38.000 -0.191 0.000 1.267 35 I HN 0.672 nan 8.210 nan 0.000 0.430 36 T N 0.321 114.820 114.554 -0.092 0.000 2.910 36 T HA 0.678 5.024 4.350 -0.006 0.000 0.287 36 T C 0.752 175.407 174.700 -0.076 0.000 1.050 36 T CA -0.118 61.937 62.100 -0.074 0.000 1.011 36 T CB 1.720 70.558 68.868 -0.050 0.000 1.195 36 T HN 1.099 nan 8.240 nan 0.000 0.540 37 G N 0.116 108.882 108.800 -0.057 0.000 2.162 37 G HA2 -0.196 3.760 3.960 -0.006 0.000 0.260 37 G HA3 -0.196 3.760 3.960 -0.006 0.000 0.260 37 G C -0.029 174.839 174.900 -0.053 0.000 0.976 37 G CA 0.333 45.406 45.100 -0.046 0.000 0.655 37 G HN 0.877 nan 8.290 nan 0.000 0.533 38 L N 0.616 121.787 121.223 -0.086 0.000 2.418 38 L HA 0.639 4.975 4.340 -0.006 0.000 0.265 38 L C 1.280 178.162 176.870 0.020 0.000 1.143 38 L CA -0.308 54.466 54.840 -0.109 0.000 0.809 38 L CB 1.044 42.916 42.059 -0.313 0.000 1.124 38 L HN 0.312 nan 8.230 nan 0.000 0.456 39 A N 3.424 126.321 122.820 0.128 0.000 2.440 39 A HA 0.413 4.729 4.320 -0.006 0.000 0.251 39 A C -2.256 175.449 177.584 0.201 0.000 1.089 39 A CA -1.153 50.972 52.037 0.145 0.000 0.779 39 A CB -0.476 18.605 19.000 0.135 0.000 1.022 39 A HN 0.416 nan 8.150 nan 0.000 0.492 40 P HA 0.358 nan 4.420 nan 0.000 0.265 40 P C 0.687 178.037 177.300 0.084 0.000 1.187 40 P CA 1.758 64.910 63.100 0.087 0.000 0.766 40 P CB 0.501 32.227 31.700 0.043 0.000 0.820 41 G N 1.042 109.890 108.800 0.080 0.000 2.373 41 G HA2 -0.074 3.882 3.960 -0.006 0.000 0.634 41 G HA3 -0.074 3.882 3.960 -0.006 0.000 0.634 41 G C -1.425 173.474 174.900 -0.001 0.000 1.267 41 G CA -1.043 44.064 45.100 0.011 0.000 1.008 41 G HN 0.512 nan 8.290 nan 0.000 0.497 42 L N 1.451 122.622 121.223 -0.087 0.000 2.380 42 L HA 0.507 4.843 4.340 -0.006 0.000 0.273 42 L C 0.487 177.214 176.870 -0.238 0.000 1.138 42 L CA -0.483 54.321 54.840 -0.060 0.000 0.832 42 L CB 0.725 42.766 42.059 -0.029 0.000 1.124 42 L HN 0.576 nan 8.230 nan 0.000 0.454 43 H N 1.508 120.614 119.070 0.060 0.000 2.768 43 H HA 0.311 4.864 4.556 -0.005 0.000 0.371 43 H C -0.111 175.314 175.328 0.163 0.000 1.151 43 H CA -0.693 55.415 56.048 0.100 0.000 1.165 43 H CB 2.024 31.826 29.762 0.067 0.000 1.722 43 H HN 0.711 nan 8.280 nan 0.000 0.543 44 G N 0.656 109.679 108.800 0.371 0.000 2.503 44 G HA2 0.311 4.267 3.960 -0.006 0.000 0.257 44 G HA3 0.311 4.267 3.960 -0.006 0.000 0.257 44 G C -1.275 173.977 174.900 0.587 0.000 1.214 44 G CA 0.039 45.413 45.100 0.456 0.000 0.839 44 G HN 0.325 nan 8.290 nan 0.000 0.559 45 F N 2.069 122.194 119.950 0.292 0.000 2.831 45 F HA 0.414 4.937 4.527 -0.007 0.000 0.346 45 F C -0.738 175.124 175.800 0.103 0.000 1.224 45 F CA -1.113 57.011 58.000 0.208 0.000 1.048 45 F CB 0.879 39.933 39.000 0.090 0.000 1.339 45 F HN 0.497 nan 8.300 nan 0.000 0.514 46 H N 5.567 124.727 119.070 0.150 0.000 2.895 46 H HA 0.491 5.043 4.556 -0.007 0.000 0.373 46 H C -0.907 174.439 175.328 0.031 0.000 1.174 46 H CA -0.900 55.202 56.048 0.090 0.000 1.144 46 H CB 2.907 32.857 29.762 0.314 0.000 1.793 46 H HN 0.451 nan 8.280 nan 0.000 0.551 47 L N 2.944 124.224 121.223 0.095 0.000 2.349 47 L HA 0.211 4.547 4.340 -0.006 0.000 0.275 47 L C 0.470 177.408 176.870 0.114 0.000 1.115 47 L CA -0.039 54.868 54.840 0.112 0.000 0.820 47 L CB 0.326 42.457 42.059 0.119 0.000 1.135 47 L HN 0.422 nan 8.230 nan 0.000 0.445 48 H N 1.325 120.424 119.070 0.049 0.000 2.771 48 H HA 0.124 4.678 4.556 -0.004 0.000 0.367 48 H C 0.101 175.361 175.328 -0.114 0.000 1.172 48 H CA -0.620 55.435 56.048 0.011 0.000 1.186 48 H CB 2.484 32.223 29.762 -0.040 0.000 1.790 48 H HN 0.641 nan 8.280 nan 0.000 0.556 49 E N 1.205 121.360 120.200 -0.075 0.000 2.107 49 E HA -0.088 4.258 4.350 -0.006 0.000 0.191 49 E C -0.546 175.613 176.600 -0.734 0.000 0.982 49 E CA 1.047 57.113 56.400 -0.557 0.000 0.809 49 E CB 0.381 29.740 29.700 -0.569 0.000 0.756 49 E HN 0.333 nan 8.360 nan 0.000 0.459 50 Y N -1.281 118.968 120.300 -0.085 0.000 2.393 50 Y HA 0.473 5.019 4.550 -0.007 0.000 0.341 50 Y C 0.688 176.550 175.900 -0.065 0.000 0.988 50 Y CA -0.840 57.210 58.100 -0.082 0.000 1.078 50 Y CB 2.107 40.541 38.460 -0.043 0.000 1.203 50 Y HN -0.090 nan 8.280 nan 0.000 0.453 51 G N 1.760 110.616 108.800 0.093 0.000 3.717 51 G HA2 0.091 4.047 3.960 -0.006 0.000 0.258 51 G HA3 0.091 4.047 3.960 -0.006 0.000 0.258 51 G C -0.782 174.142 174.900 0.039 0.000 1.088 51 G CA -0.136 44.986 45.100 0.036 0.000 1.737 51 G HN 0.480 nan 8.290 nan 0.000 0.648 52 D N 0.775 121.206 120.400 0.052 0.000 2.440 52 D HA 0.272 4.908 4.640 -0.006 0.000 0.239 52 D C 0.999 177.299 176.300 -0.000 0.000 1.084 52 D CA -0.518 53.491 54.000 0.016 0.000 0.843 52 D CB 1.395 42.195 40.800 -0.001 0.000 1.097 52 D HN 0.100 nan 8.370 nan 0.000 0.531 53 T N -0.402 114.146 114.554 -0.011 0.000 3.215 53 T HA 0.047 4.393 4.350 -0.006 0.000 0.271 53 T C 1.471 176.159 174.700 -0.020 0.000 1.012 53 T CA 0.208 62.297 62.100 -0.019 0.000 0.899 53 T CB -0.130 68.726 68.868 -0.020 0.000 1.089 53 T HN 0.303 nan 8.240 nan 0.000 0.552 54 T N -0.623 113.918 114.554 -0.021 0.000 2.915 54 T HA -0.030 4.316 4.350 -0.006 0.000 0.269 54 T C 1.312 175.999 174.700 -0.021 0.000 1.071 54 T CA 1.032 63.119 62.100 -0.022 0.000 1.132 54 T CB -0.427 68.425 68.868 -0.026 0.000 0.878 54 T HN 0.368 nan 8.240 nan 0.000 0.479 55 N N 1.310 119.996 118.700 -0.022 0.000 2.535 55 N HA 0.387 5.123 4.740 -0.006 0.000 0.294 55 N C 0.709 176.206 175.510 -0.022 0.000 1.408 55 N CA 0.590 53.628 53.050 -0.020 0.000 0.927 55 N CB 0.116 38.592 38.487 -0.018 0.000 1.276 55 N HN 0.716 nan 8.380 nan 0.000 0.505 56 G N 0.067 108.852 108.800 -0.025 0.000 2.598 56 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.244 56 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.244 56 G C 0.938 175.811 174.900 -0.044 0.000 1.302 56 G CA -0.072 45.009 45.100 -0.032 0.000 0.903 56 G HN 0.377 nan 8.290 nan 0.000 0.575 57 c N 0.741 119.303 118.600 -0.063 0.000 2.500 57 c HA 0.151 4.717 4.570 -0.006 0.000 0.273 57 c C 2.995 177.023 174.090 -0.103 0.000 1.428 57 c CA 1.367 57.634 56.329 -0.103 0.000 1.766 57 c CB -1.114 41.309 42.510 -0.144 0.000 1.817 57 c HN 0.558 nan 8.230 nan 0.000 0.543 58 M N 0.877 120.443 119.600 -0.057 0.000 2.229 58 M HA -0.063 4.413 4.480 -0.006 0.000 0.264 58 M C 2.179 178.474 176.300 -0.009 0.000 1.063 58 M CA 1.218 56.500 55.300 -0.029 0.000 1.114 58 M CB -1.471 31.124 32.600 -0.008 0.000 1.387 58 M HN 0.254 nan 8.290 nan 0.000 0.420 59 S N 0.438 116.130 115.700 -0.014 0.000 2.507 59 S HA -0.066 4.400 4.470 -0.006 0.000 0.235 59 S C 1.777 176.401 174.600 0.040 0.000 0.988 59 S CA 1.391 59.591 58.200 0.000 0.000 0.944 59 S CB -0.500 62.690 63.200 -0.017 0.000 0.762 59 S HN 0.674 nan 8.310 nan 0.000 0.526 60 T N -0.469 114.099 114.554 0.023 0.000 3.113 60 T HA 0.351 4.697 4.350 -0.006 0.000 0.263 60 T C 1.315 176.126 174.700 0.186 0.000 1.143 60 T CA 0.573 62.715 62.100 0.069 0.000 1.090 60 T CB -0.659 68.180 68.868 -0.049 0.000 0.922 60 T HN 0.522 nan 8.240 nan 0.000 0.521 61 G N 1.620 110.532 108.800 0.187 0.000 2.569 61 G HA2 0.071 4.027 3.960 -0.006 0.000 0.259 61 G HA3 0.071 4.027 3.960 -0.006 0.000 0.259 61 G C 0.190 175.263 174.900 0.287 0.000 1.263 61 G CA -0.150 45.109 45.100 0.265 0.000 0.928 61 G HN 1.307 nan 8.290 nan 0.000 0.572 62 A N -0.143 122.822 122.820 0.242 0.000 2.425 62 A HA 0.551 4.867 4.320 -0.006 0.000 0.242 62 A C 0.782 178.396 177.584 0.049 0.000 1.077 62 A CA 0.233 52.385 52.037 0.192 0.000 0.781 62 A CB -0.118 18.976 19.000 0.157 0.000 1.020 62 A HN 0.886 nan 8.150 nan 0.000 0.494 63 H N -0.170 118.792 119.070 -0.181 0.000 3.140 63 H HA -0.008 4.545 4.556 -0.005 0.000 0.316 63 H C -1.089 174.180 175.328 -0.098 0.000 0.986 63 H CA 1.445 57.243 56.048 -0.417 0.000 1.397 63 H CB 0.243 29.815 29.762 -0.317 0.000 1.377 63 H HN 0.508 nan 8.280 nan 0.000 0.585 64 F N 4.044 123.909 119.950 -0.142 0.000 2.449 64 F HA 0.164 4.688 4.527 -0.006 0.000 0.342 64 F C -0.210 175.559 175.800 -0.051 0.000 1.127 64 F CA -1.041 56.904 58.000 -0.092 0.000 0.975 64 F CB 0.861 39.793 39.000 -0.114 0.000 1.146 64 F HN 0.410 nan 8.300 nan 0.000 0.444 65 N N 8.174 126.510 118.700 -0.606 0.000 2.501 65 N HA 0.393 5.129 4.740 -0.006 0.000 0.245 65 N C -2.276 172.741 175.510 -0.822 0.000 0.974 65 N CA -2.589 50.155 53.050 -0.510 0.000 0.941 65 N CB 1.682 39.996 38.487 -0.288 0.000 1.122 65 N HN 0.262 nan 8.380 nan 0.000 0.507 66 P HA 0.011 nan 4.420 nan 0.000 0.220 66 P C -0.149 176.987 177.300 -0.273 0.000 1.148 66 P CA 1.197 64.013 63.100 -0.473 0.000 0.803 66 P CB 0.262 31.900 31.700 -0.104 0.000 0.782 67 N N -1.191 117.372 118.700 -0.227 0.000 2.321 67 N HA 0.113 4.849 4.740 -0.006 0.000 0.242 67 N C 1.278 176.691 175.510 -0.161 0.000 1.141 67 N CA -0.226 52.733 53.050 -0.152 0.000 0.864 67 N CB 0.004 38.428 38.487 -0.105 0.000 1.100 67 N HN -0.058 nan 8.380 nan 0.000 0.510 68 K N 0.428 120.705 120.400 -0.205 0.000 2.063 68 K HA -0.047 4.269 4.320 -0.006 0.000 0.208 68 K C 1.086 177.601 176.600 -0.143 0.000 1.048 68 K CA 1.186 57.368 56.287 -0.175 0.000 0.928 68 K CB 0.144 32.529 32.500 -0.192 0.000 0.713 68 K HN 0.261 nan 8.250 nan 0.000 0.442 69 L N 0.639 121.771 121.223 -0.151 0.000 2.592 69 L HA 0.068 4.404 4.340 -0.006 0.000 0.227 69 L C 0.271 176.987 176.870 -0.257 0.000 1.127 69 L CA -0.215 54.516 54.840 -0.181 0.000 0.884 69 L CB 0.140 42.103 42.059 -0.160 0.000 1.065 69 L HN 0.022 nan 8.230 nan 0.000 0.457 70 T N -0.710 113.735 114.554 -0.181 0.000 2.919 70 T HA 0.142 4.488 4.350 -0.006 0.000 0.302 70 T C 0.092 174.727 174.700 -0.108 0.000 1.031 70 T CA 0.032 62.039 62.100 -0.154 0.000 1.127 70 T CB 0.668 69.487 68.868 -0.083 0.000 0.952 70 T HN 0.195 nan 8.240 nan 0.000 0.540 81 A N 0.924 123.751 122.820 0.011 0.000 2.540 81 A HA 0.432 4.748 4.320 -0.006 0.000 0.239 81 A C 1.674 179.236 177.584 -0.037 0.000 1.061 81 A CA 1.639 53.659 52.037 -0.029 0.000 0.758 81 A CB -0.216 18.740 19.000 -0.074 0.000 0.991 81 A HN 0.857 nan 8.150 nan 0.000 0.502 82 G N 1.286 110.066 108.800 -0.034 0.000 2.258 82 G HA2 -0.219 3.737 3.960 -0.006 0.000 0.233 82 G HA3 -0.219 3.737 3.960 -0.006 0.000 0.233 82 G C 0.180 175.065 174.900 -0.025 0.000 1.006 82 G CA 0.473 45.570 45.100 -0.005 0.000 0.620 82 G HN 1.050 nan 8.290 nan 0.000 0.511 83 D N 0.987 121.346 120.400 -0.069 0.000 2.339 83 D HA 0.486 5.122 4.640 -0.006 0.000 0.241 83 D C 1.425 177.577 176.300 -0.247 0.000 1.183 83 D CA -0.514 53.283 54.000 -0.339 0.000 0.859 83 D CB 0.908 41.596 40.800 -0.186 0.000 1.067 83 D HN 0.032 nan 8.370 nan 0.000 0.484 84 L N 3.201 124.239 121.223 -0.307 0.000 2.492 84 L HA 0.277 4.614 4.340 -0.006 0.000 0.223 84 L C 1.298 178.151 176.870 -0.029 0.000 1.132 84 L CA 0.842 55.578 54.840 -0.173 0.000 0.850 84 L CB -0.631 41.220 42.059 -0.347 0.000 0.966 84 L HN 0.764 nan 8.230 nan 0.000 0.454 85 G N -0.607 108.160 108.800 -0.056 0.000 2.697 85 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.686 85 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.686 85 G C -0.542 174.418 174.900 0.100 0.000 1.179 85 G CA -0.800 44.304 45.100 0.007 0.000 0.765 85 G HN 0.215 nan 8.290 nan 0.000 0.649 86 N N -0.194 118.551 118.700 0.076 0.000 2.492 86 N HA 0.449 5.186 4.740 -0.006 0.000 0.260 86 N C 0.861 176.434 175.510 0.105 0.000 1.215 86 N CA 0.465 53.584 53.050 0.113 0.000 0.923 86 N CB 0.745 39.277 38.487 0.075 0.000 1.092 86 N HN 0.738 nan 8.380 nan 0.000 0.448 87 I N -1.704 118.934 120.570 0.114 0.000 2.648 87 I HA 0.585 4.751 4.170 -0.006 0.000 0.304 87 I C -0.757 175.410 176.117 0.083 0.000 1.009 87 I CA -1.101 60.231 61.300 0.054 0.000 1.114 87 I CB 1.618 39.584 38.000 -0.056 0.000 1.293 87 I HN 0.054 nan 8.210 nan 0.000 0.449 88 V N 4.085 124.030 119.914 0.051 0.000 2.384 88 V HA 0.613 4.729 4.120 -0.006 0.000 0.287 88 V C 0.630 176.757 176.094 0.056 0.000 1.020 88 V CA -0.544 61.797 62.300 0.068 0.000 0.850 88 V CB 1.089 32.935 31.823 0.038 0.000 0.987 88 V HN 0.918 nan 8.190 nan 0.000 0.436 89 A N 4.748 127.633 122.820 0.108 0.000 2.366 89 A HA 0.582 4.898 4.320 -0.006 0.000 0.272 89 A C 0.502 178.112 177.584 0.044 0.000 1.135 89 A CA -0.503 51.566 52.037 0.054 0.000 0.804 89 A CB 0.060 19.105 19.000 0.075 0.000 1.064 89 A HN 1.003 nan 8.150 nan 0.000 0.499 90 N N 1.993 120.702 118.700 0.016 0.000 2.285 90 N HA 0.322 5.058 4.740 -0.006 0.000 0.262 90 N C 0.972 176.491 175.510 0.015 0.000 1.299 90 N CA 0.172 53.229 53.050 0.013 0.000 0.930 90 N CB 0.229 38.717 38.487 0.003 0.000 1.157 90 N HN 0.515 nan 8.380 nan 0.000 0.532 91 A N -1.194 121.633 122.820 0.011 0.000 2.125 91 A HA -0.105 4.212 4.320 -0.006 0.000 0.219 91 A C 0.840 178.429 177.584 0.008 0.000 1.156 91 A CA 1.251 53.295 52.037 0.011 0.000 0.671 91 A CB -0.554 18.450 19.000 0.008 0.000 0.794 91 A HN 0.674 nan 8.150 nan 0.000 0.459 92 D N -1.208 119.194 120.400 0.003 0.000 2.339 92 D HA 0.275 4.911 4.640 -0.006 0.000 0.217 92 D C 1.335 177.631 176.300 -0.006 0.000 1.050 92 D CA 0.994 54.993 54.000 -0.002 0.000 0.856 92 D CB 0.071 40.868 40.800 -0.006 0.000 0.922 92 D HN 0.528 nan 8.370 nan 0.000 0.518 93 G N 0.254 109.054 108.800 -0.001 0.000 2.143 93 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.248 93 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.248 93 G C 0.204 175.082 174.900 -0.036 0.000 0.991 93 G CA 0.239 45.334 45.100 -0.009 0.000 0.689 93 G HN 0.281 nan 8.290 nan 0.000 0.522 94 V N 0.355 120.250 119.914 -0.032 0.000 2.435 94 V HA 0.812 4.928 4.120 -0.006 0.000 0.290 94 V C 0.480 176.543 176.094 -0.052 0.000 1.030 94 V CA -0.183 62.088 62.300 -0.048 0.000 0.881 94 V CB 1.791 33.593 31.823 -0.036 0.000 0.983 94 V HN 1.201 nan 8.190 nan 0.000 0.445 95 A N 4.034 126.805 122.820 -0.083 0.000 2.293 95 A HA 0.734 5.050 4.320 -0.006 0.000 0.312 95 A C -0.344 177.185 177.584 -0.093 0.000 1.309 95 A CA -0.449 51.535 52.037 -0.088 0.000 0.839 95 A CB 0.559 19.478 19.000 -0.135 0.000 1.155 95 A HN 0.861 nan 8.150 nan 0.000 0.501 96 E N 2.220 122.383 120.200 -0.062 0.000 2.267 96 E HA 0.531 4.877 4.350 -0.006 0.000 0.248 96 E C -1.693 174.885 176.600 -0.036 0.000 0.899 96 E CA -0.288 56.082 56.400 -0.051 0.000 0.764 96 E CB 1.562 31.241 29.700 -0.035 0.000 1.227 96 E HN 0.546 nan 8.360 nan 0.000 0.421 97 V N 2.942 122.833 119.914 -0.038 0.000 3.114 97 V HA 0.623 4.740 4.120 -0.006 0.000 0.308 97 V C -1.272 174.823 176.094 0.003 0.000 1.168 97 V CA -0.273 62.017 62.300 -0.016 0.000 1.015 97 V CB 2.692 34.505 31.823 -0.016 0.000 1.050 97 V HN 0.641 nan 8.190 nan 0.000 0.433 98 T N 6.178 120.742 114.554 0.016 0.000 2.812 98 T HA 0.705 5.051 4.350 -0.006 0.000 0.282 98 T C -0.781 173.942 174.700 0.039 0.000 0.990 98 T CA -0.220 61.897 62.100 0.029 0.000 0.960 98 T CB 1.036 69.917 68.868 0.021 0.000 0.948 98 T HN 0.559 nan 8.240 nan 0.000 0.438 99 L N 2.340 123.597 121.223 0.056 0.000 2.341 99 L HA 0.832 5.168 4.340 -0.006 0.000 0.267 99 L C -0.794 176.104 176.870 0.045 0.000 1.009 99 L CA -1.310 53.564 54.840 0.058 0.000 0.819 99 L CB 2.108 44.222 42.059 0.092 0.000 1.323 99 L HN 0.291 nan 8.230 nan 0.000 0.425 100 V N 0.680 120.614 119.914 0.034 0.000 2.407 100 V HA 0.405 4.521 4.120 -0.006 0.000 0.291 100 V C -1.036 175.071 176.094 0.021 0.000 1.018 100 V CA -0.445 61.871 62.300 0.025 0.000 0.842 100 V CB 1.766 33.601 31.823 0.019 0.000 0.996 100 V HN 0.669 nan 8.190 nan 0.000 0.426 101 D N 3.423 123.833 120.400 0.017 0.000 2.505 101 D HA 0.286 4.923 4.640 -0.006 0.000 0.249 101 D C -0.043 176.261 176.300 0.006 0.000 1.082 101 D CA -0.417 53.589 54.000 0.009 0.000 0.839 101 D CB 2.058 42.859 40.800 0.001 0.000 1.317 101 D HN 0.401 nan 8.370 nan 0.000 0.497 102 N N 2.027 120.729 118.700 0.004 0.000 2.322 102 N HA 0.032 4.768 4.740 -0.006 0.000 0.216 102 N C -0.315 175.194 175.510 -0.002 0.000 1.144 102 N CA 0.355 53.407 53.050 0.003 0.000 0.830 102 N CB 0.542 39.032 38.487 0.004 0.000 1.034 102 N HN 0.490 nan 8.380 nan 0.000 0.484 103 Q N 0.366 120.162 119.800 -0.006 0.000 2.248 103 Q HA 0.349 4.685 4.340 -0.006 0.000 0.324 103 Q C -0.704 175.291 176.000 -0.009 0.000 0.867 103 Q CA 0.038 55.833 55.803 -0.014 0.000 1.101 103 Q CB 1.020 29.745 28.738 -0.022 0.000 1.328 103 Q HN 0.180 nan 8.270 nan 0.000 0.408 104 I N 2.039 122.610 120.570 0.002 0.000 2.698 104 I HA 0.311 4.477 4.170 -0.006 0.000 0.276 104 I C -2.508 173.622 176.117 0.022 0.000 1.166 104 I CA -2.005 59.303 61.300 0.013 0.000 1.101 104 I CB 1.173 39.175 38.000 0.004 0.000 1.305 104 I HN -0.100 nan 8.210 nan 0.000 0.526 105 P HA 0.210 nan 4.420 nan 0.000 0.276 105 P C 0.402 177.723 177.300 0.034 0.000 1.230 105 P CA -0.121 62.998 63.100 0.031 0.000 0.776 105 P CB 1.388 33.110 31.700 0.037 0.000 0.888 106 L N 1.278 122.515 121.223 0.023 0.000 2.640 106 L HA 0.162 4.498 4.340 -0.006 0.000 0.230 106 L C 1.111 177.991 176.870 0.017 0.000 1.123 106 L CA 0.360 55.211 54.840 0.019 0.000 0.900 106 L CB -0.140 41.929 42.059 0.015 0.000 1.146 106 L HN 0.472 nan 8.230 nan 0.000 0.484 107 T N -3.027 111.539 114.554 0.019 0.000 2.901 107 T HA 0.773 5.119 4.350 -0.006 0.000 0.293 107 T C 0.088 174.800 174.700 0.020 0.000 1.084 107 T CA -0.122 61.987 62.100 0.016 0.000 1.008 107 T CB 2.689 71.564 68.868 0.012 0.000 1.170 107 T HN 0.242 nan 8.240 nan 0.000 0.509 108 G N 1.740 110.550 108.800 0.017 0.000 2.710 108 G HA2 -0.005 3.951 3.960 -0.006 0.000 0.668 108 G HA3 -0.005 3.951 3.960 -0.006 0.000 0.668 108 G C -2.161 172.755 174.900 0.026 0.000 1.320 108 G CA -0.270 44.842 45.100 0.019 0.000 0.860 108 G HN 0.763 nan 8.290 nan 0.000 0.538 109 P HA 0.030 nan 4.420 nan 0.000 0.221 109 P C 0.973 178.312 177.300 0.065 0.000 1.150 109 P CA 1.471 64.592 63.100 0.036 0.000 0.800 109 P CB -0.103 31.614 31.700 0.030 0.000 0.787 110 N N -0.961 117.792 118.700 0.089 0.000 2.279 110 N HA 0.078 4.814 4.740 -0.006 0.000 0.226 110 N C 0.060 175.683 175.510 0.190 0.000 1.126 110 N CA -0.205 52.961 53.050 0.193 0.000 0.846 110 N CB 0.061 38.646 38.487 0.163 0.000 1.050 110 N HN -0.044 nan 8.380 nan 0.000 0.502 111 S N 0.630 116.382 115.700 0.087 0.000 2.558 111 S HA -0.040 4.426 4.470 -0.006 0.000 0.287 111 S C 1.491 176.107 174.600 0.027 0.000 1.321 111 S CA -0.441 57.792 58.200 0.055 0.000 1.048 111 S CB 0.626 63.839 63.200 0.021 0.000 0.844 111 S HN 0.247 nan 8.310 nan 0.000 0.512 112 V N 3.713 123.643 119.914 0.027 0.000 3.541 112 V HA 0.289 4.405 4.120 -0.006 0.000 0.267 112 V C 0.615 176.678 176.094 -0.051 0.000 1.213 112 V CA 0.074 62.356 62.300 -0.031 0.000 1.149 112 V CB -0.518 31.320 31.823 0.024 0.000 0.822 112 V HN 0.571 nan 8.190 nan 0.000 0.462 113 V N 2.814 122.712 119.914 -0.028 0.000 2.540 113 V HA 0.487 4.603 4.120 -0.006 0.000 0.297 113 V C 1.729 177.798 176.094 -0.043 0.000 1.024 113 V CA 1.393 63.678 62.300 -0.024 0.000 1.105 113 V CB -0.304 31.513 31.823 -0.010 0.000 0.938 113 V HN 0.938 nan 8.190 nan 0.000 0.482 114 G N 4.263 113.042 108.800 -0.036 0.000 2.176 114 G HA2 -0.227 3.729 3.960 -0.006 0.000 0.253 114 G HA3 -0.227 3.729 3.960 -0.006 0.000 0.253 114 G C 0.452 175.317 174.900 -0.058 0.000 0.979 114 G CA 0.433 45.512 45.100 -0.035 0.000 0.641 114 G HN 0.625 nan 8.290 nan 0.000 0.530 115 R N 0.005 120.445 120.500 -0.100 0.000 2.751 115 R HA 0.853 5.189 4.340 -0.006 0.000 0.217 115 R C 0.210 176.471 176.300 -0.065 0.000 1.436 115 R CA -0.065 55.946 56.100 -0.147 0.000 1.006 115 R CB 0.634 30.740 30.300 -0.323 0.000 2.065 115 R HN 0.694 nan 8.270 nan 0.000 0.525 116 A N 0.579 123.373 122.820 -0.044 0.000 2.454 116 A HA 0.628 4.944 4.320 -0.006 0.000 0.302 116 A C -1.134 176.479 177.584 0.048 0.000 1.079 116 A CA -0.703 51.339 52.037 0.009 0.000 0.731 116 A CB 1.280 20.288 19.000 0.014 0.000 1.299 116 A HN 0.422 nan 8.150 nan 0.000 0.413 117 L N 1.286 122.542 121.223 0.055 0.000 2.317 117 L HA 0.714 5.050 4.340 -0.006 0.000 0.281 117 L C -0.962 175.971 176.870 0.106 0.000 1.024 117 L CA -0.880 54.015 54.840 0.092 0.000 0.810 117 L CB 1.909 44.049 42.059 0.135 0.000 1.240 117 L HN 0.459 nan 8.230 nan 0.000 0.427 118 V N 3.277 123.283 119.914 0.153 0.000 2.760 118 V HA 0.404 4.521 4.120 -0.006 0.000 0.309 118 V C -0.362 175.813 176.094 0.135 0.000 1.077 118 V CA -0.693 61.601 62.300 -0.010 0.000 0.910 118 V CB 2.561 34.148 31.823 -0.393 0.000 1.008 118 V HN 0.371 nan 8.190 nan 0.000 0.424 119 V N 4.349 124.286 119.914 0.037 0.000 2.427 119 V HA 0.480 4.597 4.120 -0.006 0.000 0.286 119 V C -0.289 175.803 176.094 -0.002 0.000 1.034 119 V CA -0.526 61.848 62.300 0.124 0.000 0.893 119 V CB 1.213 33.046 31.823 0.016 0.000 0.982 119 V HN 0.797 nan 8.190 nan 0.000 0.452 120 H N 2.701 121.928 119.070 0.262 0.000 2.492 120 H HA 0.383 4.937 4.556 -0.004 0.000 0.345 120 H C -0.281 175.191 175.328 0.239 0.000 1.136 120 H CA -0.575 55.607 56.048 0.224 0.000 1.202 120 H CB 2.170 32.085 29.762 0.255 0.000 1.524 120 H HN 0.687 nan 8.280 nan 0.000 0.506 121 E N 1.924 122.303 120.200 0.298 0.000 2.360 121 E HA 0.144 4.490 4.350 -0.006 0.000 0.269 121 E C -0.724 175.955 176.600 0.133 0.000 1.022 121 E CA -0.527 55.989 56.400 0.194 0.000 0.887 121 E CB 0.496 30.277 29.700 0.135 0.000 0.990 121 E HN 0.202 nan 8.360 nan 0.000 0.426 143 R N 1.612 122.124 120.500 0.020 0.000 2.308 143 R HA 0.469 4.805 4.340 -0.006 0.000 0.325 143 R C 1.061 177.308 176.300 -0.089 0.000 1.161 143 R CA -0.356 55.665 56.100 -0.132 0.000 1.022 143 R CB 0.725 30.909 30.300 -0.194 0.000 1.091 143 R HN 0.194 nan 8.270 nan 0.000 0.497 144 L N 1.335 122.518 121.223 -0.066 0.000 2.095 144 L HA 0.084 4.420 4.340 -0.006 0.000 0.204 144 L C 0.944 177.779 176.870 -0.058 0.000 1.080 144 L CA 0.858 55.678 54.840 -0.033 0.000 0.759 144 L CB -0.024 42.037 42.059 0.003 0.000 0.914 144 L HN 0.572 nan 8.230 nan 0.000 0.439 145 A N -1.371 121.400 122.820 -0.081 0.000 2.612 145 A HA 0.639 4.955 4.320 -0.006 0.000 0.293 145 A C -1.311 176.229 177.584 -0.073 0.000 1.075 145 A CA -0.457 51.539 52.037 -0.068 0.000 0.680 145 A CB 1.358 20.322 19.000 -0.059 0.000 1.279 145 A HN 0.247 nan 8.150 nan 0.000 0.411 146 c N -1.101 117.468 118.600 -0.053 0.000 3.312 146 c HA 1.023 5.589 4.570 -0.006 0.000 0.332 146 c C -0.018 174.061 174.090 -0.018 0.000 1.340 146 c CA -0.022 56.281 56.329 -0.044 0.000 1.265 146 c CB 1.183 43.634 42.510 -0.097 0.000 1.563 146 c HN 2.454 nan 8.230 nan 0.000 0.471 147 G N 0.137 108.938 108.800 0.001 0.000 2.698 147 G HA2 0.651 4.607 3.960 -0.006 0.000 0.293 147 G HA3 0.651 4.607 3.960 -0.006 0.000 0.293 147 G C -1.701 173.205 174.900 0.010 0.000 1.437 147 G CA -0.525 44.579 45.100 0.007 0.000 0.852 147 G HN 1.292 nan 8.290 nan 0.000 0.499 148 V N 0.653 120.570 119.914 0.005 0.000 2.509 148 V HA 0.347 4.463 4.120 -0.006 0.000 0.284 148 V C 0.479 176.577 176.094 0.006 0.000 1.047 148 V CA -0.626 61.676 62.300 0.003 0.000 0.952 148 V CB 1.574 33.397 31.823 -0.000 0.000 0.988 148 V HN 0.544 nan 8.190 nan 0.000 0.469 149 V N 4.730 124.644 119.914 0.001 0.000 2.439 149 V HA 0.521 4.637 4.120 -0.006 0.000 0.271 149 V C 0.884 176.978 176.094 0.000 0.000 1.040 149 V CA 0.288 62.590 62.300 0.004 0.000 1.002 149 V CB 0.626 32.448 31.823 -0.002 0.000 1.000 149 V HN 1.014 nan 8.190 nan 0.000 0.477 150 G N 4.238 113.041 108.800 0.005 0.000 2.473 150 G HA2 0.687 4.643 3.960 -0.006 0.000 0.321 150 G HA3 0.687 4.643 3.960 -0.006 0.000 0.321 150 G C -0.756 174.147 174.900 0.005 0.000 1.200 150 G CA -1.010 44.093 45.100 0.003 0.000 0.963 150 G HN 0.585 nan 8.290 nan 0.000 0.483 151 L N 0.185 121.411 121.223 0.004 0.000 2.452 151 L HA 0.524 4.860 4.340 -0.006 0.000 0.267 151 L C 0.808 177.682 176.870 0.006 0.000 1.188 151 L CA -0.058 54.785 54.840 0.005 0.000 0.821 151 L CB 1.407 43.468 42.059 0.004 0.000 1.102 151 L HN 0.512 nan 8.230 nan 0.000 0.470 152 T N 1.528 116.086 114.554 0.007 0.000 2.900 152 T HA 0.470 4.816 4.350 -0.006 0.000 0.303 152 T C -2.647 172.056 174.700 0.006 0.000 1.142 152 T CA -1.349 60.755 62.100 0.007 0.000 1.007 152 T CB 1.889 70.762 68.868 0.008 0.000 1.156 152 T HN 0.255 nan 8.240 nan 0.000 0.490 153 P HA 0.220 nan 4.420 nan 0.000 0.264 153 P C -0.192 177.112 177.300 0.006 0.000 1.183 153 P CA 0.065 63.168 63.100 0.005 0.000 0.763 153 P CB 0.171 31.874 31.700 0.004 0.000 0.807 154 I N 0.000 120.573 120.570 0.006 0.000 2.984 154 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 154 I CA 0.000 61.304 61.300 0.006 0.000 1.566 154 I CB 0.000 38.004 38.000 0.006 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494