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 2iz9_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 0.000 177.632 177.584 0.080 0.000 1.274 1 A CA 0.000 52.072 52.037 0.058 0.000 0.836 1 A CB 0.000 19.030 19.000 0.051 0.000 0.831 2 S N 0.732 116.489 115.700 0.096 0.000 2.535 2 S HA 0.569 5.039 4.470 0.000 0.000 0.272 2 S C -0.234 174.460 174.600 0.156 0.000 1.149 2 S CA 0.092 58.374 58.200 0.136 0.000 0.888 2 S CB 0.955 64.246 63.200 0.151 0.000 1.110 2 S HN 1.522 nan 8.310 nan 0.000 0.463 3 N N 2.239 121.059 118.700 0.200 0.000 2.184 3 N HA 0.146 4.886 4.740 0.000 0.000 0.206 3 N C -0.368 175.377 175.510 0.390 0.000 1.151 3 N CA -0.179 53.006 53.050 0.226 0.000 0.878 3 N CB -0.058 38.534 38.487 0.175 0.000 1.014 3 N HN 0.380 nan 8.380 nan 0.000 0.512 4 F N 3.171 123.216 119.950 0.159 0.000 2.573 4 F HA 0.417 4.944 4.527 0.000 0.000 0.349 4 F C 0.005 175.897 175.800 0.153 0.000 1.213 4 F CA -0.872 57.186 58.000 0.097 0.000 1.300 4 F CB -0.777 38.169 39.000 -0.091 0.000 1.661 4 F HN 0.064 nan 8.300 nan 0.000 0.616 5 T N -0.001 114.741 114.554 0.312 0.000 2.831 5 T HA 0.357 4.707 4.350 0.000 0.000 0.287 5 T C -0.442 174.490 174.700 0.387 0.000 1.070 5 T CA -0.989 61.223 62.100 0.187 0.000 1.010 5 T CB 1.604 70.571 68.868 0.165 0.000 1.264 5 T HN 0.396 nan 8.240 nan 0.000 0.532 6 Q N 0.253 120.170 119.800 0.194 0.000 2.394 6 Q HA 0.536 4.876 4.340 0.000 0.000 0.248 6 Q C -1.161 174.978 176.000 0.231 0.000 0.992 6 Q CA -0.548 55.345 55.803 0.149 0.000 0.888 6 Q CB 0.251 29.008 28.738 0.031 0.000 1.257 6 Q HN 0.686 nan 8.270 nan 0.000 0.462 7 F N -1.112 118.817 119.950 -0.035 0.000 2.770 7 F HA 0.455 4.981 4.527 -0.000 0.000 0.313 7 F C -2.022 173.708 175.800 -0.116 0.000 1.154 7 F CA -1.319 56.629 58.000 -0.087 0.000 0.923 7 F CB 0.596 39.515 39.000 -0.135 0.000 1.301 7 F HN 0.167 nan 8.300 nan 0.000 0.449 8 V N 3.515 123.514 119.914 0.142 0.000 2.408 8 V HA 0.142 4.262 4.120 0.000 0.000 0.267 8 V C 0.649 176.779 176.094 0.060 0.000 1.047 8 V CA -0.114 62.182 62.300 -0.007 0.000 0.937 8 V CB 0.709 32.535 31.823 0.005 0.000 0.999 8 V HN 0.892 nan 8.190 nan 0.000 0.472 9 L N 6.609 127.740 121.223 -0.153 0.000 2.102 9 L HA 0.235 4.575 4.340 0.000 0.000 0.202 9 L C 0.751 177.586 176.870 -0.058 0.000 1.076 9 L CA 1.762 56.560 54.840 -0.069 0.000 0.761 9 L CB 0.441 42.371 42.059 -0.215 0.000 0.921 9 L HN 0.431 nan 8.230 nan 0.000 0.444 10 V N 1.207 121.034 119.914 -0.144 0.000 2.409 10 V HA 0.314 4.434 4.120 0.000 0.000 0.291 10 V C -1.044 175.000 176.094 -0.083 0.000 1.020 10 V CA -0.883 61.357 62.300 -0.100 0.000 0.848 10 V CB 1.242 32.981 31.823 -0.141 0.000 0.990 10 V HN 0.126 nan 8.190 nan 0.000 0.430 11 D N 4.186 124.560 120.400 -0.043 0.000 2.396 11 D HA 0.231 4.871 4.640 0.000 0.000 0.225 11 D C -0.059 176.224 176.300 -0.029 0.000 1.121 11 D CA -0.217 53.762 54.000 -0.035 0.000 0.853 11 D CB 0.735 41.524 40.800 -0.019 0.000 1.043 11 D HN 0.427 nan 8.370 nan 0.000 0.500 12 N N 2.936 121.615 118.700 -0.035 0.000 2.761 12 N HA 0.283 5.023 4.740 0.000 0.000 0.317 12 N C 1.031 176.528 175.510 -0.021 0.000 1.546 12 N CA 0.179 53.215 53.050 -0.025 0.000 1.015 12 N CB 1.031 39.501 38.487 -0.029 0.000 1.343 12 N HN 0.731 nan 8.380 nan 0.000 0.504 13 G N 0.740 109.529 108.800 -0.019 0.000 5.347 13 G HA2 -0.295 3.665 3.960 0.000 0.000 0.299 13 G HA3 -0.295 3.665 3.960 0.000 0.000 0.299 13 G C 0.563 175.452 174.900 -0.019 0.000 1.492 13 G CA 0.274 45.364 45.100 -0.016 0.000 0.991 13 G HN 0.661 nan 8.290 nan 0.000 0.749 14 G N -0.954 107.833 108.800 -0.022 0.000 4.211 14 G HA2 0.568 4.528 3.960 0.000 0.000 0.192 14 G HA3 0.568 4.528 3.960 0.000 0.000 0.192 14 G C 0.096 174.981 174.900 -0.026 0.000 0.951 14 G CA 1.320 46.406 45.100 -0.023 0.000 0.804 14 G HN 1.992 nan 8.290 nan 0.000 0.489 15 T N -2.595 111.943 114.554 -0.027 0.000 2.965 15 T HA 0.576 4.926 4.350 0.000 0.000 0.306 15 T C 0.839 175.519 174.700 -0.032 0.000 0.991 15 T CA 0.007 62.090 62.100 -0.028 0.000 1.001 15 T CB 1.337 70.193 68.868 -0.020 0.000 0.984 15 T HN 1.671 nan 8.240 nan 0.000 0.446 16 G N 2.366 111.141 108.800 -0.041 0.000 2.159 16 G HA2 -0.169 3.791 3.960 0.000 0.000 0.227 16 G HA3 -0.169 3.791 3.960 0.000 0.000 0.227 16 G C -0.374 174.483 174.900 -0.071 0.000 0.986 16 G CA -0.388 44.683 45.100 -0.047 0.000 0.651 16 G HN 0.813 nan 8.290 nan 0.000 0.523 17 D N 0.332 120.687 120.400 -0.075 0.000 2.424 17 D HA 0.406 5.046 4.640 0.000 0.000 0.244 17 D C 0.683 176.890 176.300 -0.155 0.000 1.134 17 D CA 0.170 54.111 54.000 -0.099 0.000 0.881 17 D CB 1.672 42.425 40.800 -0.079 0.000 1.191 17 D HN 0.158 nan 8.370 nan 0.000 0.445 18 V N 2.939 122.715 119.914 -0.229 0.000 2.407 18 V HA 0.301 4.421 4.120 0.000 0.000 0.278 18 V C 0.519 176.415 176.094 -0.330 0.000 1.037 18 V CA -0.252 61.828 62.300 -0.367 0.000 0.900 18 V CB 1.534 32.937 31.823 -0.699 0.000 0.983 18 V HN 0.490 nan 8.190 nan 0.000 0.459 19 T N 4.593 118.973 114.554 -0.291 0.000 2.807 19 T HA 0.574 4.924 4.350 0.000 0.000 0.279 19 T C -0.317 174.201 174.700 -0.304 0.000 0.993 19 T CA -0.430 61.501 62.100 -0.281 0.000 0.970 19 T CB 1.638 70.399 68.868 -0.179 0.000 0.950 19 T HN 0.642 nan 8.240 nan 0.000 0.441 20 V N 0.651 120.298 119.914 -0.445 0.000 2.547 20 V HA 1.011 5.131 4.120 0.000 0.000 0.299 20 V C -0.141 175.833 176.094 -0.200 0.000 1.040 20 V CA -1.134 60.966 62.300 -0.334 0.000 0.913 20 V CB 1.084 32.633 31.823 -0.457 0.000 0.992 20 V HN 1.046 nan 8.190 nan 0.000 0.449 21 A N 4.418 127.223 122.820 -0.024 0.000 2.374 21 A HA 0.963 5.283 4.320 0.000 0.000 0.317 21 A C -2.899 174.661 177.584 -0.040 0.000 1.094 21 A CA -2.225 49.815 52.037 0.006 0.000 0.765 21 A CB 1.568 20.534 19.000 -0.057 0.000 1.268 21 A HN 0.754 nan 8.150 nan 0.000 0.438 22 P HA 0.022 nan 4.420 nan 0.000 0.265 22 P C 0.692 177.769 177.300 -0.370 0.000 1.187 22 P CA 0.941 63.536 63.100 -0.842 0.000 0.766 22 P CB 0.890 31.676 31.700 -1.524 0.000 0.820 23 S N 1.022 116.605 115.700 -0.196 0.000 2.784 23 S HA 0.136 4.606 4.470 0.000 0.000 0.266 23 S C 0.234 174.871 174.600 0.061 0.000 1.079 23 S CA -0.132 58.046 58.200 -0.036 0.000 0.989 23 S CB 0.093 63.296 63.200 0.005 0.000 0.926 23 S HN 0.574 nan 8.310 nan 0.000 0.497 24 N N -0.437 118.356 118.700 0.155 0.000 2.815 24 N HA 0.250 4.990 4.740 0.000 0.000 0.253 24 N C -2.302 173.325 175.510 0.195 0.000 1.202 24 N CA -0.261 52.895 53.050 0.176 0.000 0.925 24 N CB 1.421 39.969 38.487 0.102 0.000 1.622 24 N HN 0.132 nan 8.380 nan 0.000 0.497 25 F N 2.050 121.969 119.950 -0.052 0.000 2.619 25 F HA 0.549 5.076 4.527 -0.000 0.000 0.382 25 F C -0.555 175.158 175.800 -0.145 0.000 1.466 25 F CA -0.757 57.100 58.000 -0.238 0.000 1.137 25 F CB -0.188 38.522 39.000 -0.484 0.000 1.205 25 F HN 0.576 nan 8.300 nan 0.000 0.525 26 A N 1.017 123.921 122.820 0.141 0.000 2.327 26 A HA 0.465 4.785 4.320 0.000 0.000 0.283 26 A C 0.641 178.243 177.584 0.031 0.000 1.127 26 A CA -0.049 52.007 52.037 0.031 0.000 0.810 26 A CB -0.083 18.936 19.000 0.030 0.000 1.066 26 A HN 0.636 nan 8.150 nan 0.000 0.492 27 N N 0.474 119.153 118.700 -0.035 0.000 2.740 27 N HA -0.191 4.549 4.740 0.000 0.000 0.248 27 N C 0.806 176.316 175.510 -0.001 0.000 1.062 27 N CA 1.150 54.184 53.050 -0.026 0.000 0.704 27 N CB -1.235 37.253 38.487 0.002 0.000 0.968 27 N HN 1.975 nan 8.380 nan 0.000 0.547 28 G N -1.886 106.888 108.800 -0.042 0.000 2.180 28 G HA2 -0.324 3.636 3.960 0.000 0.000 0.263 28 G HA3 -0.324 3.636 3.960 0.000 0.000 0.263 28 G C 0.045 175.113 174.900 0.279 0.000 0.989 28 G CA 0.496 45.640 45.100 0.074 0.000 0.692 28 G HN 0.483 nan 8.290 nan 0.000 0.526 29 V N 0.874 120.948 119.914 0.268 0.000 2.313 29 V HA 0.726 4.846 4.120 0.000 0.000 0.278 29 V C 0.697 176.804 176.094 0.022 0.000 1.017 29 V CA -0.498 61.892 62.300 0.149 0.000 0.823 29 V CB 1.202 33.085 31.823 0.099 0.000 1.010 29 V HN 0.952 nan 8.190 nan 0.000 0.443 30 A N 4.412 127.011 122.820 -0.368 0.000 2.409 30 A HA 0.609 4.929 4.320 0.000 0.000 0.262 30 A C 0.062 177.461 177.584 -0.308 0.000 1.113 30 A CA -0.166 51.318 52.037 -0.921 0.000 0.790 30 A CB 0.385 18.520 19.000 -1.441 0.000 1.046 30 A HN 0.866 nan 8.150 nan 0.000 0.496 31 E N 2.870 122.949 120.200 -0.201 0.000 2.234 31 E HA 0.435 4.785 4.350 0.000 0.000 0.266 31 E C -1.545 175.096 176.600 0.068 0.000 0.877 31 E CA -0.560 55.887 56.400 0.079 0.000 0.758 31 E CB 1.127 30.886 29.700 0.098 0.000 1.170 31 E HN 0.753 nan 8.360 nan 0.000 0.415 32 W N 5.122 126.496 121.300 0.124 0.000 2.666 32 W HA 0.541 5.201 4.660 -0.000 0.000 0.334 32 W C -0.509 176.002 176.519 -0.013 0.000 1.051 32 W CA -0.818 56.539 57.345 0.020 0.000 1.224 32 W CB 1.777 31.229 29.460 -0.014 0.000 1.405 32 W HN 0.380 nan 8.180 nan 0.000 0.513 33 I N 1.978 122.647 120.570 0.165 0.000 2.722 33 I HA 0.111 4.281 4.170 0.000 0.000 0.295 33 I C 0.399 176.534 176.117 0.030 0.000 1.161 33 I CA -0.745 60.610 61.300 0.092 0.000 1.032 33 I CB 1.944 39.985 38.000 0.067 0.000 1.244 33 I HN 0.299 nan 8.210 nan 0.000 0.421 34 S N 3.134 118.851 115.700 0.029 0.000 2.614 34 S HA 0.388 4.858 4.470 0.000 0.000 0.265 34 S C 0.346 174.942 174.600 -0.007 0.000 1.303 34 S CA -0.389 57.797 58.200 -0.023 0.000 1.000 34 S CB 1.636 64.824 63.200 -0.019 0.000 0.935 34 S HN 0.631 nan 8.310 nan 0.000 0.551 35 S N 1.181 116.863 115.700 -0.030 0.000 2.606 35 S HA 0.326 4.796 4.470 0.000 0.000 0.257 35 S C 0.392 174.988 174.600 -0.007 0.000 1.327 35 S CA -0.088 58.100 58.200 -0.021 0.000 0.984 35 S CB -0.727 62.454 63.200 -0.032 0.000 0.941 35 S HN 0.885 nan 8.310 nan 0.000 0.576 36 N N -0.411 118.284 118.700 -0.008 0.000 6.874 36 N HA -0.181 4.559 4.740 0.000 0.000 0.421 36 N C -0.820 174.690 175.510 -0.001 0.000 0.945 36 N CA 0.837 53.884 53.050 -0.005 0.000 1.414 36 N CB -1.229 37.254 38.487 -0.006 0.000 0.811 36 N HN 0.695 nan 8.380 nan 0.000 0.316 37 S N 0.853 116.551 115.700 -0.004 0.000 3.298 37 S HA -0.170 4.300 4.470 0.000 0.000 0.389 37 S C 1.549 176.148 174.600 -0.000 0.000 1.186 37 S CA 0.664 58.862 58.200 -0.004 0.000 1.034 37 S CB 0.425 63.619 63.200 -0.011 0.000 0.735 37 S HN 0.554 nan 8.310 nan 0.000 0.510 38 R N 4.056 124.558 120.500 0.003 0.000 2.127 38 R HA -0.138 4.202 4.340 0.000 0.000 0.238 38 R C 2.278 178.578 176.300 0.000 0.000 1.134 38 R CA 2.228 58.334 56.100 0.009 0.000 0.975 38 R CB -1.031 29.277 30.300 0.013 0.000 0.865 38 R HN 0.740 nan 8.270 nan 0.000 0.447 39 S N -0.478 115.218 115.700 -0.007 0.000 2.399 39 S HA -0.171 4.299 4.470 0.000 0.000 0.231 39 S C 1.370 175.945 174.600 -0.042 0.000 1.022 39 S CA 1.220 59.409 58.200 -0.018 0.000 0.983 39 S CB -0.205 62.984 63.200 -0.017 0.000 0.803 39 S HN 0.596 nan 8.310 nan 0.000 0.480 40 Q N 0.671 120.446 119.800 -0.042 0.000 2.179 40 Q HA 0.539 4.879 4.340 0.000 0.000 0.213 40 Q C 0.191 176.164 176.000 -0.045 0.000 0.833 40 Q CA -0.091 55.671 55.803 -0.069 0.000 0.990 40 Q CB 0.853 29.558 28.738 -0.056 0.000 1.132 40 Q HN 0.650 nan 8.270 nan 0.000 0.493 41 A N 0.348 123.159 122.820 -0.015 0.000 2.322 41 A HA 0.411 4.731 4.320 0.000 0.000 0.269 41 A C -0.986 176.620 177.584 0.038 0.000 1.094 41 A CA -0.278 51.792 52.037 0.054 0.000 0.807 41 A CB 0.268 19.298 19.000 0.050 0.000 1.047 41 A HN 0.190 nan 8.150 nan 0.000 0.487 42 Y N 0.659 120.924 120.300 -0.058 0.000 2.299 42 Y HA 0.448 4.998 4.550 0.000 0.000 0.326 42 Y C 0.700 176.584 175.900 -0.026 0.000 1.164 42 Y CA 0.491 58.556 58.100 -0.059 0.000 1.234 42 Y CB 1.114 39.528 38.460 -0.077 0.000 1.219 42 Y HN 0.677 nan 8.280 nan 0.000 0.497 43 K N 1.878 122.346 120.400 0.114 0.000 2.371 43 K HA 0.821 5.141 4.320 0.000 0.000 0.251 43 K C -2.085 174.606 176.600 0.152 0.000 0.934 43 K CA -0.684 55.679 56.287 0.126 0.000 0.798 43 K CB 1.615 34.170 32.500 0.092 0.000 1.204 43 K HN 0.486 nan 8.250 nan 0.000 0.427 44 V N 2.375 122.424 119.914 0.225 0.000 2.733 44 V HA 0.425 4.545 4.120 0.000 0.000 0.306 44 V C -0.893 175.449 176.094 0.414 0.000 1.084 44 V CA -0.728 61.730 62.300 0.264 0.000 0.905 44 V CB 1.952 33.898 31.823 0.205 0.000 1.010 44 V HN 1.027 nan 8.190 nan 0.000 0.424 45 T N 0.401 115.154 114.554 0.332 0.000 2.900 45 T HA 0.770 5.120 4.350 0.000 0.000 0.295 45 T C -0.900 173.986 174.700 0.309 0.000 1.044 45 T CA -0.770 61.531 62.100 0.336 0.000 0.995 45 T CB 1.785 70.778 68.868 0.208 0.000 1.072 45 T HN 0.963 nan 8.240 nan 0.000 0.473 46 C N 2.563 122.047 119.300 0.307 0.000 2.880 46 C HA 0.924 5.384 4.460 0.000 0.000 0.320 46 C C -0.784 174.299 174.990 0.155 0.000 1.176 46 C CA 0.210 59.382 59.018 0.257 0.000 1.390 46 C CB 0.670 28.625 27.740 0.358 0.000 1.846 46 C HN 1.521 nan 8.230 nan 0.000 0.478 47 S N 3.744 119.528 115.700 0.140 0.000 2.570 47 S HA 0.903 5.373 4.470 0.000 0.000 0.270 47 S C -1.452 173.152 174.600 0.007 0.000 1.149 47 S CA -0.548 57.700 58.200 0.081 0.000 0.837 47 S CB 1.372 64.615 63.200 0.072 0.000 1.124 47 S HN 1.365 nan 8.310 nan 0.000 0.465 48 V N 1.410 121.270 119.914 -0.091 0.000 3.007 48 V HA 0.957 5.077 4.120 0.000 0.000 0.311 48 V C -0.539 175.437 176.094 -0.197 0.000 1.120 48 V CA -0.816 61.294 62.300 -0.317 0.000 0.980 48 V CB 1.781 33.289 31.823 -0.524 0.000 1.033 48 V HN 1.310 nan 8.190 nan 0.000 0.429 49 R N 2.449 122.822 120.500 -0.213 0.000 2.753 49 R HA 0.313 4.653 4.340 0.000 0.000 0.272 49 R C -1.741 174.492 176.300 -0.111 0.000 1.034 49 R CA -0.788 55.237 56.100 -0.126 0.000 0.869 49 R CB 1.789 32.045 30.300 -0.074 0.000 1.264 49 R HN 0.685 nan 8.270 nan 0.000 0.481 50 Q N 1.692 121.442 119.800 -0.083 0.000 2.381 50 Q HA 0.146 4.486 4.340 0.000 0.000 0.243 50 Q C 0.671 176.642 176.000 -0.048 0.000 1.154 50 Q CA 0.615 56.377 55.803 -0.068 0.000 0.899 50 Q CB 0.749 29.451 28.738 -0.060 0.000 1.396 50 Q HN 0.719 nan 8.270 nan 0.000 0.485 51 S N 1.431 117.106 115.700 -0.041 0.000 2.355 51 S HA -0.057 4.413 4.470 0.000 0.000 0.222 51 S C 0.946 175.536 174.600 -0.016 0.000 1.031 51 S CA 0.753 58.939 58.200 -0.022 0.000 0.993 51 S CB -0.157 63.037 63.200 -0.011 0.000 0.859 51 S HN 0.620 nan 8.310 nan 0.000 0.453 52 S N -0.271 115.419 115.700 -0.018 0.000 2.911 52 S HA 0.828 5.298 4.470 0.000 0.000 0.319 52 S C 1.015 175.602 174.600 -0.022 0.000 1.154 52 S CA -0.332 57.861 58.200 -0.012 0.000 0.857 52 S CB 0.838 64.038 63.200 0.001 0.000 1.279 52 S HN 0.520 nan 8.310 nan 0.000 0.593 53 A N 0.056 122.868 122.820 -0.014 0.000 2.015 53 A HA 0.048 4.368 4.320 0.000 0.000 0.219 53 A C 1.831 179.385 177.584 -0.050 0.000 1.163 53 A CA 1.285 53.308 52.037 -0.023 0.000 0.646 53 A CB -0.767 18.231 19.000 -0.003 0.000 0.806 53 A HN 0.775 nan 8.150 nan 0.000 0.448 54 Q N -0.881 118.894 119.800 -0.042 0.000 2.189 54 Q HA 0.197 4.537 4.340 0.000 0.000 0.223 54 Q C -0.871 175.070 176.000 -0.099 0.000 0.828 54 Q CA -0.260 55.483 55.803 -0.100 0.000 0.967 54 Q CB 0.568 29.314 28.738 0.014 0.000 1.139 54 Q HN 0.446 nan 8.270 nan 0.000 0.497 55 N N 1.169 119.838 118.700 -0.052 0.000 2.258 55 N HA 0.379 5.119 4.740 0.000 0.000 0.299 55 N C -0.974 174.512 175.510 -0.040 0.000 1.047 55 N CA -0.414 52.618 53.050 -0.030 0.000 0.814 55 N CB 1.945 40.436 38.487 0.006 0.000 1.413 55 N HN -0.007 nan 8.380 nan 0.000 0.478 56 R N 0.891 121.371 120.500 -0.033 0.000 2.604 56 R HA 0.450 4.790 4.340 0.000 0.000 0.287 56 R C -0.331 175.950 176.300 -0.031 0.000 0.970 56 R CA -0.654 55.408 56.100 -0.064 0.000 0.946 56 R CB 2.078 32.329 30.300 -0.081 0.000 1.127 56 R HN 0.439 nan 8.270 nan 0.000 0.473 57 K N 2.338 122.685 120.400 -0.090 0.000 2.507 57 K HA 0.281 4.601 4.320 0.000 0.000 0.251 57 K C -1.646 174.908 176.600 -0.077 0.000 0.943 57 K CA -0.572 55.708 56.287 -0.010 0.000 0.794 57 K CB 1.140 33.645 32.500 0.010 0.000 1.188 57 K HN 0.395 nan 8.250 nan 0.000 0.428 58 Y N 1.128 121.441 120.300 0.023 0.000 2.334 58 Y HA 0.317 4.867 4.550 0.000 0.000 0.328 58 Y C 0.117 176.039 175.900 0.036 0.000 1.130 58 Y CA -0.300 57.819 58.100 0.032 0.000 1.163 58 Y CB 2.350 40.827 38.460 0.029 0.000 1.207 58 Y HN 0.398 nan 8.280 nan 0.000 0.471 59 T N 5.229 119.893 114.554 0.184 0.000 2.864 59 T HA 0.569 4.919 4.350 0.000 0.000 0.299 59 T C -0.556 174.233 174.700 0.149 0.000 1.011 59 T CA -0.460 61.721 62.100 0.135 0.000 0.975 59 T CB 0.025 68.948 68.868 0.092 0.000 0.962 59 T HN 0.347 nan 8.240 nan 0.000 0.448 60 I N 3.014 123.666 120.570 0.137 0.000 2.493 60 I HA 0.554 4.724 4.170 0.000 0.000 0.298 60 I C -0.045 176.144 176.117 0.119 0.000 0.998 60 I CA -0.839 60.540 61.300 0.132 0.000 1.137 60 I CB 1.857 39.917 38.000 0.099 0.000 1.310 60 I HN 0.257 nan 8.210 nan 0.000 0.445 61 K N 4.647 125.129 120.400 0.135 0.000 2.501 61 K HA 0.775 5.095 4.320 0.000 0.000 0.252 61 K C -1.650 175.031 176.600 0.135 0.000 0.934 61 K CA -0.739 55.629 56.287 0.135 0.000 0.797 61 K CB 3.120 35.708 32.500 0.147 0.000 1.270 61 K HN 0.242 nan 8.250 nan 0.000 0.431 62 V N 1.645 121.629 119.914 0.116 0.000 2.876 62 V HA 0.389 4.509 4.120 0.000 0.000 0.312 62 V C -0.934 175.184 176.094 0.039 0.000 1.085 62 V CA -0.874 61.481 62.300 0.092 0.000 0.945 62 V CB 2.172 34.045 31.823 0.084 0.000 1.017 62 V HN 0.742 nan 8.190 nan 0.000 0.428 63 E N 1.848 122.035 120.200 -0.022 0.000 2.218 63 E HA 0.584 4.934 4.350 0.000 0.000 0.263 63 E C -1.595 174.842 176.600 -0.271 0.000 0.879 63 E CA -0.478 55.801 56.400 -0.200 0.000 0.762 63 E CB 2.480 32.054 29.700 -0.210 0.000 1.166 63 E HN 0.454 nan 8.360 nan 0.000 0.415 64 V N 5.664 125.384 119.914 -0.324 0.000 2.347 64 V HA 0.388 4.508 4.120 0.000 0.000 0.280 64 V C -2.081 173.723 176.094 -0.484 0.000 1.021 64 V CA -1.627 60.399 62.300 -0.456 0.000 0.847 64 V CB 1.174 32.892 31.823 -0.175 0.000 0.990 64 V HN 0.563 nan 8.190 nan 0.000 0.444 65 P HA 0.419 nan 4.420 nan 0.000 0.285 65 P C -1.315 175.633 177.300 -0.588 0.000 1.269 65 P CA -0.995 61.781 63.100 -0.541 0.000 0.844 65 P CB 1.969 33.385 31.700 -0.474 0.000 1.094 66 K N 2.178 122.108 120.400 -0.783 0.000 2.354 66 K HA 0.281 4.601 4.320 0.000 0.000 0.257 66 K C -0.937 175.316 176.600 -0.578 0.000 1.062 66 K CA -0.777 54.933 56.287 -0.962 0.000 0.971 66 K CB -0.602 30.619 32.500 -2.130 0.000 1.305 66 K HN 0.117 nan 8.250 nan 0.000 0.449 67 V N 3.681 123.384 119.914 -0.351 0.000 2.540 67 V HA 0.415 4.535 4.120 0.000 0.000 0.297 67 V C 0.300 176.282 176.094 -0.186 0.000 1.024 67 V CA 0.707 62.877 62.300 -0.218 0.000 1.105 67 V CB 0.144 31.892 31.823 -0.126 0.000 0.938 67 V HN 0.894 nan 8.190 nan 0.000 0.482 68 A N 4.392 127.121 122.820 -0.151 0.000 2.610 68 A HA 0.794 5.114 4.320 0.000 0.000 0.291 68 A C -0.462 177.080 177.584 -0.071 0.000 1.086 68 A CA -0.644 51.329 52.037 -0.107 0.000 0.677 68 A CB 1.849 20.777 19.000 -0.120 0.000 1.278 68 A HN 0.580 nan 8.150 nan 0.000 0.414 69 T N 1.666 116.191 114.554 -0.047 0.000 2.771 69 T HA 0.507 4.857 4.350 0.000 0.000 0.281 69 T C -0.297 174.390 174.700 -0.022 0.000 0.982 69 T CA -0.169 61.912 62.100 -0.032 0.000 0.978 69 T CB 1.105 69.959 68.868 -0.023 0.000 0.930 69 T HN 0.623 nan 8.240 nan 0.000 0.447 70 Q N 2.447 122.236 119.800 -0.018 0.000 2.290 70 Q HA 0.423 4.763 4.340 0.000 0.000 0.259 70 Q C -1.107 174.890 176.000 -0.005 0.000 0.941 70 Q CA -0.452 55.346 55.803 -0.009 0.000 0.912 70 Q CB 0.851 29.586 28.738 -0.006 0.000 1.244 70 Q HN 0.531 nan 8.270 nan 0.000 0.441 71 T N 3.361 117.914 114.554 -0.001 0.000 2.786 71 T HA 0.494 4.844 4.350 0.000 0.000 0.283 71 T C -1.140 173.561 174.700 0.003 0.000 0.992 71 T CA -0.425 61.675 62.100 -0.000 0.000 0.954 71 T CB 1.215 70.083 68.868 0.000 0.000 0.934 71 T HN 0.394 nan 8.240 nan 0.000 0.440 72 V N 2.553 122.468 119.914 0.003 0.000 2.567 72 V HA 0.624 4.744 4.120 0.000 0.000 0.298 72 V C 0.830 176.926 176.094 0.003 0.000 1.047 72 V CA -0.176 62.126 62.300 0.004 0.000 0.880 72 V CB 1.454 33.280 31.823 0.005 0.000 1.009 72 V HN 1.147 nan 8.190 nan 0.000 0.429 73 G N 3.632 112.434 108.800 0.004 0.000 2.168 73 G HA2 0.021 3.981 3.960 0.000 0.000 0.257 73 G HA3 0.021 3.981 3.960 0.000 0.000 0.257 73 G C 1.209 176.110 174.900 0.002 0.000 0.997 73 G CA 0.834 45.936 45.100 0.003 0.000 0.708 73 G HN 2.407 nan 8.290 nan 0.000 0.520 74 G N -2.943 105.858 108.800 0.002 0.000 2.179 74 G HA2 -0.019 3.941 3.960 0.000 0.000 0.260 74 G HA3 -0.019 3.941 3.960 0.000 0.000 0.260 74 G C 0.326 175.226 174.900 0.000 0.000 0.977 74 G CA 0.547 45.647 45.100 0.001 0.000 0.641 74 G HN 1.685 nan 8.290 nan 0.000 0.533 75 V N 2.367 122.281 119.914 0.000 0.000 2.333 75 V HA 0.492 4.612 4.120 0.000 0.000 0.274 75 V C 0.417 176.510 176.094 -0.001 0.000 1.028 75 V CA -0.385 61.915 62.300 -0.000 0.000 0.851 75 V CB 1.256 33.080 31.823 0.000 0.000 1.000 75 V HN 0.522 nan 8.190 nan 0.000 0.456 76 E N 6.374 126.572 120.200 -0.003 0.000 2.216 76 E HA 0.758 5.108 4.350 0.000 0.000 0.279 76 E C -1.323 175.273 176.600 -0.007 0.000 0.997 76 E CA -0.783 55.614 56.400 -0.005 0.000 0.817 76 E CB 2.161 31.857 29.700 -0.006 0.000 1.096 76 E HN 0.485 nan 8.360 nan 0.000 0.393 77 L N 2.535 123.753 121.223 -0.008 0.000 2.370 77 L HA 0.474 4.814 4.340 0.000 0.000 0.266 77 L C -2.502 174.358 176.870 -0.016 0.000 1.002 77 L CA -2.740 52.094 54.840 -0.010 0.000 0.818 77 L CB 2.396 44.450 42.059 -0.007 0.000 1.325 77 L HN 0.413 nan 8.230 nan 0.000 0.418 78 P HA 0.228 nan 4.420 nan 0.000 0.282 78 P C -0.945 176.335 177.300 -0.033 0.000 1.262 78 P CA -0.221 62.862 63.100 -0.028 0.000 0.773 78 P CB 1.208 32.893 31.700 -0.024 0.000 0.879 79 V N 0.305 120.190 119.914 -0.048 0.000 3.103 79 V HA 0.957 5.077 4.120 0.000 0.000 0.311 79 V C -1.291 174.745 176.094 -0.097 0.000 1.322 79 V CA -1.652 60.614 62.300 -0.056 0.000 1.063 79 V CB 1.666 33.466 31.823 -0.039 0.000 1.090 79 V HN 0.420 nan 8.190 nan 0.000 0.462 80 A N -0.083 122.671 122.820 -0.109 0.000 2.273 80 A HA 0.874 5.194 4.320 0.000 0.000 0.315 80 A C 1.034 178.511 177.584 -0.178 0.000 1.256 80 A CA -0.074 51.849 52.037 -0.191 0.000 0.851 80 A CB 1.095 19.985 19.000 -0.183 0.000 1.172 80 A HN 2.162 nan 8.150 nan 0.000 0.508 81 A N 3.217 125.864 122.820 -0.289 0.000 1.978 81 A HA 0.185 4.505 4.320 0.000 0.000 0.220 81 A C 0.838 178.408 177.584 -0.023 0.000 1.170 81 A CA 1.707 53.630 52.037 -0.191 0.000 0.636 81 A CB -0.407 18.421 19.000 -0.288 0.000 0.810 81 A HN 1.471 nan 8.150 nan 0.000 0.448 82 W N -3.947 117.340 121.300 -0.021 0.000 2.929 82 W HA 0.675 5.335 4.660 -0.000 0.000 0.363 82 W C -1.215 175.267 176.519 -0.063 0.000 1.168 82 W CA -1.169 56.172 57.345 -0.008 0.000 1.163 82 W CB 0.299 29.765 29.460 0.010 0.000 1.455 82 W HN -0.100 nan 8.180 nan 0.000 0.568 83 R N 0.877 121.618 120.500 0.401 0.000 2.725 83 R HA 0.531 4.871 4.340 0.000 0.000 0.277 83 R C -0.853 175.494 176.300 0.079 0.000 0.987 83 R CA -0.838 55.288 56.100 0.044 0.000 0.901 83 R CB 2.589 32.654 30.300 -0.391 0.000 1.207 83 R HN 0.398 nan 8.270 nan 0.000 0.463 84 S N 1.419 117.090 115.700 -0.049 0.000 2.489 84 S HA 0.484 4.954 4.470 0.000 0.000 0.291 84 S C -1.383 173.097 174.600 -0.199 0.000 1.151 84 S CA -0.444 57.769 58.200 0.021 0.000 1.082 84 S CB 0.406 63.666 63.200 0.101 0.000 1.019 84 S HN 0.401 nan 8.310 nan 0.000 0.492 85 Y N 4.054 124.391 120.300 0.062 0.000 2.345 85 Y HA 0.501 5.051 4.550 0.000 0.000 0.331 85 Y C -0.213 175.714 175.900 0.045 0.000 0.959 85 Y CA -0.931 57.199 58.100 0.050 0.000 1.204 85 Y CB 1.247 39.734 38.460 0.045 0.000 1.135 85 Y HN 0.528 nan 8.280 nan 0.000 0.477 86 L N 4.581 125.898 121.223 0.157 0.000 2.282 86 L HA 0.553 4.893 4.340 0.000 0.000 0.288 86 L C -0.890 176.054 176.870 0.123 0.000 1.033 86 L CA -0.456 54.453 54.840 0.116 0.000 0.807 86 L CB 0.945 43.052 42.059 0.081 0.000 1.209 86 L HN 0.708 nan 8.230 nan 0.000 0.423 87 N N 5.844 124.607 118.700 0.104 0.000 2.504 87 N HA 0.654 5.394 4.740 0.000 0.000 0.280 87 N C -1.321 174.232 175.510 0.072 0.000 1.052 87 N CA -0.586 52.521 53.050 0.094 0.000 0.887 87 N CB 1.052 39.593 38.487 0.089 0.000 1.323 87 N HN 0.696 nan 8.380 nan 0.000 0.509 88 M N 0.392 120.035 119.600 0.072 0.000 2.530 88 M HA 0.638 5.118 4.480 0.000 0.000 0.307 88 M C -1.276 175.067 176.300 0.072 0.000 1.161 88 M CA -0.652 54.684 55.300 0.061 0.000 0.903 88 M CB 2.575 35.203 32.600 0.047 0.000 1.711 88 M HN 0.207 nan 8.290 nan 0.000 0.451 89 E N 2.403 122.643 120.200 0.066 0.000 2.234 89 E HA 0.609 4.959 4.350 0.000 0.000 0.266 89 E C -1.895 174.754 176.600 0.081 0.000 0.877 89 E CA -0.958 55.490 56.400 0.082 0.000 0.758 89 E CB 3.258 32.997 29.700 0.066 0.000 1.170 89 E HN 0.614 nan 8.360 nan 0.000 0.415 90 L N 2.235 123.530 121.223 0.121 0.000 2.349 90 L HA 0.403 4.743 4.340 0.000 0.000 0.278 90 L C -0.939 176.027 176.870 0.159 0.000 0.996 90 L CA -0.115 54.791 54.840 0.110 0.000 0.825 90 L CB 1.866 43.961 42.059 0.060 0.000 1.243 90 L HN 0.372 nan 8.230 nan 0.000 0.412 91 T N 6.735 121.353 114.554 0.106 0.000 2.771 91 T HA 0.670 5.020 4.350 0.000 0.000 0.281 91 T C -0.240 174.518 174.700 0.097 0.000 0.982 91 T CA -0.049 62.111 62.100 0.100 0.000 0.978 91 T CB 0.601 69.508 68.868 0.065 0.000 0.930 91 T HN 0.438 nan 8.240 nan 0.000 0.447 92 I N 4.950 125.585 120.570 0.109 0.000 2.468 92 I HA 0.328 4.498 4.170 0.000 0.000 0.285 92 I C -2.546 173.606 176.117 0.058 0.000 1.039 92 I CA -2.722 58.634 61.300 0.093 0.000 1.074 92 I CB 2.379 40.454 38.000 0.126 0.000 1.228 92 I HN 0.301 nan 8.210 nan 0.000 0.436 93 P HA 0.062 nan 4.420 nan 0.000 0.267 93 P C 1.111 178.359 177.300 -0.086 0.000 1.200 93 P CA -0.132 62.985 63.100 0.029 0.000 0.772 93 P CB 0.580 32.396 31.700 0.193 0.000 0.855 94 I N -2.149 118.226 120.570 -0.324 0.000 3.334 94 I HA -0.061 4.109 4.170 0.000 0.000 0.282 94 I C 0.353 176.217 176.117 -0.422 0.000 1.313 94 I CA 1.161 62.236 61.300 -0.375 0.000 1.396 94 I CB -0.714 37.023 38.000 -0.437 0.000 1.054 94 I HN 0.093 nan 8.210 nan 0.000 0.495 95 F N 2.224 122.186 119.950 0.020 0.000 2.776 95 F HA 0.430 4.957 4.527 -0.000 0.000 0.300 95 F C 1.777 177.588 175.800 0.018 0.000 1.116 95 F CA -0.288 57.722 58.000 0.016 0.000 1.375 95 F CB -0.454 38.554 39.000 0.013 0.000 1.109 95 F HN 0.040 nan 8.300 nan 0.000 0.585 96 A N 1.241 124.138 122.820 0.129 0.000 2.451 96 A HA 0.404 4.724 4.320 0.000 0.000 0.266 96 A C 0.827 178.451 177.584 0.066 0.000 1.119 96 A CA -0.034 52.060 52.037 0.095 0.000 0.786 96 A CB -0.465 18.579 19.000 0.073 0.000 1.061 96 A HN 0.306 nan 8.150 nan 0.000 0.503 97 T N 0.823 115.415 114.554 0.063 0.000 2.770 97 T HA 0.164 4.514 4.350 0.000 0.000 0.281 97 T C 0.980 175.701 174.700 0.035 0.000 0.981 97 T CA -0.077 62.051 62.100 0.046 0.000 0.955 97 T CB 0.288 69.181 68.868 0.043 0.000 1.060 97 T HN 0.472 nan 8.240 nan 0.000 0.531 98 N N 0.121 118.838 118.700 0.027 0.000 2.244 98 N HA -0.024 4.716 4.740 0.000 0.000 0.183 98 N C 2.139 177.657 175.510 0.014 0.000 1.016 98 N CA 1.100 54.162 53.050 0.020 0.000 0.866 98 N CB -0.610 37.888 38.487 0.018 0.000 0.980 98 N HN 0.583 nan 8.380 nan 0.000 0.430 99 S N 0.607 116.317 115.700 0.016 0.000 2.368 99 S HA -0.090 4.380 4.470 0.000 0.000 0.224 99 S C 1.161 175.767 174.600 0.011 0.000 1.029 99 S CA 0.998 59.205 58.200 0.011 0.000 0.988 99 S CB -0.230 62.977 63.200 0.013 0.000 0.838 99 S HN 0.357 nan 8.310 nan 0.000 0.462 100 D N 1.040 121.452 120.400 0.020 0.000 2.117 100 D HA -0.071 4.569 4.640 0.000 0.000 0.197 100 D C 2.054 178.362 176.300 0.013 0.000 0.987 100 D CA 0.877 54.890 54.000 0.022 0.000 0.829 100 D CB -0.541 40.282 40.800 0.039 0.000 0.961 100 D HN 0.368 nan 8.370 nan 0.000 0.460 101 C N 0.891 120.198 119.300 0.012 0.000 2.446 101 C HA -0.060 4.400 4.460 0.000 0.000 0.277 101 C C 2.596 177.573 174.990 -0.022 0.000 1.275 101 C CA 0.261 59.277 59.018 -0.004 0.000 1.727 101 C CB -0.783 26.958 27.740 0.001 0.000 2.010 101 C HN 0.404 nan 8.230 nan 0.000 0.486 102 E N 0.377 120.568 120.200 -0.016 0.000 2.160 102 E HA -0.229 4.121 4.350 0.000 0.000 0.195 102 E C 1.951 178.537 176.600 -0.023 0.000 0.991 102 E CA 0.927 57.314 56.400 -0.023 0.000 0.810 102 E CB -0.204 29.488 29.700 -0.015 0.000 0.742 102 E HN 0.489 nan 8.360 nan 0.000 0.466 103 L N 0.781 121.995 121.223 -0.015 0.000 2.056 103 L HA -0.124 4.216 4.340 0.000 0.000 0.207 103 L C 2.021 178.880 176.870 -0.019 0.000 1.078 103 L CA 1.381 56.213 54.840 -0.013 0.000 0.749 103 L CB -0.125 41.931 42.059 -0.005 0.000 0.901 103 L HN 0.122 nan 8.230 nan 0.000 0.433 104 I N -1.731 118.826 120.570 -0.021 0.000 2.335 104 I HA -0.282 3.888 4.170 0.000 0.000 0.251 104 I C 2.236 178.325 176.117 -0.047 0.000 1.129 104 I CA 0.943 62.225 61.300 -0.029 0.000 1.402 104 I CB -0.345 37.637 38.000 -0.029 0.000 1.069 104 I HN 0.078 nan 8.210 nan 0.000 0.424 105 V N 0.797 120.677 119.914 -0.057 0.000 2.379 105 V HA -0.225 3.895 4.120 0.000 0.000 0.245 105 V C 2.339 178.401 176.094 -0.053 0.000 1.044 105 V CA 1.651 63.909 62.300 -0.069 0.000 1.036 105 V CB -0.582 31.194 31.823 -0.079 0.000 0.664 105 V HN 0.377 nan 8.190 nan 0.000 0.453 106 K N 0.371 120.747 120.400 -0.040 0.000 2.209 106 K HA -0.087 4.233 4.320 0.000 0.000 0.204 106 K C 2.224 178.807 176.600 -0.029 0.000 1.048 106 K CA 1.309 57.577 56.287 -0.032 0.000 0.940 106 K CB -0.308 32.177 32.500 -0.025 0.000 0.729 106 K HN 0.485 nan 8.250 nan 0.000 0.451 107 A N 1.162 123.965 122.820 -0.027 0.000 1.929 107 A HA -0.106 4.214 4.320 0.000 0.000 0.216 107 A C 2.085 179.653 177.584 -0.025 0.000 1.176 107 A CA 1.189 53.213 52.037 -0.023 0.000 0.628 107 A CB -0.316 18.673 19.000 -0.018 0.000 0.816 107 A HN 0.155 nan 8.150 nan 0.000 0.444 108 M N -0.824 118.755 119.600 -0.034 0.000 2.175 108 M HA -0.186 4.294 4.480 0.000 0.000 0.264 108 M C 2.401 178.681 176.300 -0.034 0.000 1.063 108 M CA 1.461 56.740 55.300 -0.036 0.000 1.119 108 M CB -0.358 32.212 32.600 -0.050 0.000 1.377 108 M HN 0.494 nan 8.290 nan 0.000 0.415 109 Q N -0.309 119.469 119.800 -0.038 0.000 2.079 109 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 109 Q C 2.219 178.203 176.000 -0.026 0.000 0.974 109 Q CA 1.402 57.185 55.803 -0.035 0.000 0.840 109 Q CB -0.419 28.296 28.738 -0.039 0.000 0.898 109 Q HN 0.657 nan 8.270 nan 0.000 0.430 110 G N 1.380 110.166 108.800 -0.024 0.000 2.408 110 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 110 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 110 G C 1.428 176.317 174.900 -0.018 0.000 1.150 110 G CA 0.527 45.615 45.100 -0.019 0.000 0.776 110 G HN 0.259 nan 8.290 nan 0.000 0.542 111 L N 0.008 121.221 121.223 -0.018 0.000 2.127 111 L HA 0.101 4.441 4.340 0.000 0.000 0.211 111 L C 2.064 178.926 176.870 -0.013 0.000 1.089 111 L CA 1.511 56.341 54.840 -0.015 0.000 0.757 111 L CB -0.066 41.984 42.059 -0.014 0.000 0.899 111 L HN 0.203 nan 8.230 nan 0.000 0.434 112 L N -1.041 120.174 121.223 -0.013 0.000 2.728 112 L HA 0.168 4.508 4.340 0.000 0.000 0.238 112 L C 0.865 177.729 176.870 -0.009 0.000 1.143 112 L CA -0.293 54.541 54.840 -0.009 0.000 0.937 112 L CB -0.240 41.814 42.059 -0.008 0.000 1.225 112 L HN 0.074 nan 8.230 nan 0.000 0.507 113 K N 1.226 121.619 120.400 -0.012 0.000 2.414 113 K HA -0.021 4.299 4.320 0.000 0.000 0.272 113 K C -0.262 176.334 176.600 -0.008 0.000 0.993 113 K CA -0.343 55.937 56.287 -0.011 0.000 0.964 113 K CB 0.565 33.057 32.500 -0.013 0.000 0.925 113 K HN -0.081 nan 8.250 nan 0.000 0.487 114 D N 2.010 122.407 120.400 -0.005 0.000 2.493 114 D HA 0.061 4.701 4.640 0.000 0.000 0.240 114 D C 1.056 177.354 176.300 -0.004 0.000 1.142 114 D CA 1.729 55.728 54.000 -0.002 0.000 0.872 114 D CB 0.875 41.675 40.800 -0.001 0.000 1.173 114 D HN 0.818 nan 8.370 nan 0.000 0.467 115 G N 2.723 111.521 108.800 -0.003 0.000 2.258 115 G HA2 -0.266 3.694 3.960 0.000 0.000 0.233 115 G HA3 -0.266 3.694 3.960 0.000 0.000 0.233 115 G C 0.559 175.451 174.900 -0.013 0.000 1.006 115 G CA -0.345 44.751 45.100 -0.006 0.000 0.620 115 G HN 0.511 nan 8.290 nan 0.000 0.511 116 N N 1.819 120.510 118.700 -0.015 0.000 2.503 116 N HA 0.438 5.178 4.740 0.000 0.000 0.267 116 N C -1.006 174.486 175.510 -0.030 0.000 1.214 116 N CA -1.299 51.738 53.050 -0.022 0.000 0.959 116 N CB 0.901 39.376 38.487 -0.020 0.000 1.142 116 N HN 0.031 nan 8.380 nan 0.000 0.455 117 P HA -0.190 nan 4.420 nan 0.000 0.212 117 P C 1.260 178.533 177.300 -0.046 0.000 1.174 117 P CA 1.279 64.340 63.100 -0.064 0.000 0.934 117 P CB 0.149 31.806 31.700 -0.073 0.000 0.791 118 I N -0.115 120.436 120.570 -0.031 0.000 2.091 118 I HA -0.203 3.967 4.170 0.000 0.000 0.239 118 I C -0.524 175.589 176.117 -0.006 0.000 1.061 118 I CA 2.557 63.847 61.300 -0.017 0.000 1.317 118 I CB -2.266 35.728 38.000 -0.011 0.000 1.031 118 I HN 0.169 nan 8.210 nan 0.000 0.401 119 P HA -0.126 nan 4.420 nan 0.000 0.218 119 P C 1.497 178.802 177.300 0.009 0.000 1.149 119 P CA 2.014 65.117 63.100 0.005 0.000 0.817 119 P CB -0.170 31.531 31.700 0.002 0.000 0.785 120 S N -0.827 114.875 115.700 0.004 0.000 2.496 120 S HA 0.216 4.686 4.470 0.000 0.000 0.224 120 S C 2.138 176.754 174.600 0.026 0.000 0.996 120 S CA 0.523 58.731 58.200 0.014 0.000 0.927 120 S CB -0.831 62.374 63.200 0.007 0.000 0.774 120 S HN 0.122 nan 8.310 nan 0.000 0.524 121 A N 2.149 124.979 122.820 0.017 0.000 1.898 121 A HA 0.290 4.610 4.320 0.000 0.000 0.214 121 A C 2.084 179.693 177.584 0.041 0.000 1.183 121 A CA 0.766 52.826 52.037 0.037 0.000 0.622 121 A CB -0.633 18.375 19.000 0.014 0.000 0.824 121 A HN 0.498 nan 8.150 nan 0.000 0.444 122 I N 0.088 120.675 120.570 0.028 0.000 2.179 122 I HA -0.247 3.923 4.170 0.000 0.000 0.242 122 I C 2.805 178.941 176.117 0.032 0.000 1.088 122 I CA 1.098 62.415 61.300 0.028 0.000 1.357 122 I CB -0.314 37.701 38.000 0.025 0.000 1.051 122 I HN 0.318 nan 8.210 nan 0.000 0.409 123 A N 0.488 123.328 122.820 0.033 0.000 2.234 123 A HA 0.076 4.396 4.320 0.000 0.000 0.216 123 A C 1.760 179.367 177.584 0.037 0.000 1.167 123 A CA 1.594 53.652 52.037 0.035 0.000 0.698 123 A CB -0.525 18.494 19.000 0.032 0.000 0.779 123 A HN 0.458 nan 8.150 nan 0.000 0.475 124 A N -0.931 121.914 122.820 0.040 0.000 2.643 124 A HA 0.420 4.740 4.320 0.000 0.000 0.295 124 A C 0.477 178.082 177.584 0.035 0.000 1.065 124 A CA -0.172 51.890 52.037 0.041 0.000 0.986 124 A CB -0.266 18.768 19.000 0.057 0.000 1.212 124 A HN 0.298 nan 8.150 nan 0.000 0.516 125 N N 0.340 119.056 118.700 0.026 0.000 2.686 125 N HA -0.153 4.587 4.740 0.000 0.000 0.249 125 N C 0.006 175.530 175.510 0.024 0.000 1.082 125 N CA 1.492 54.550 53.050 0.013 0.000 0.725 125 N CB -0.841 37.646 38.487 -0.001 0.000 1.009 125 N HN 0.575 nan 8.380 nan 0.000 0.545 126 S N -1.733 113.996 115.700 0.048 0.000 2.798 126 S HA 0.881 5.351 4.470 0.000 0.000 0.312 126 S C 0.915 175.564 174.600 0.083 0.000 1.122 126 S CA -0.196 58.051 58.200 0.078 0.000 0.949 126 S CB 2.409 65.695 63.200 0.144 0.000 1.235 126 S HN 0.377 nan 8.310 nan 0.000 0.552 127 G N -0.236 108.637 108.800 0.121 0.000 3.217 127 G HA2 0.631 4.591 3.960 0.000 0.000 0.213 127 G HA3 0.631 4.591 3.960 0.000 0.000 0.213 127 G C -1.051 173.913 174.900 0.107 0.000 1.294 127 G CA -0.607 44.547 45.100 0.090 0.000 0.987 127 G HN 0.486 nan 8.290 nan 0.000 0.584 128 I N 0.740 121.342 120.570 0.053 0.000 2.499 128 I HA 0.495 4.665 4.170 0.000 0.000 0.296 128 I C -0.208 175.943 176.117 0.057 0.000 0.992 128 I CA -0.572 60.707 61.300 -0.035 0.000 1.297 128 I CB 0.524 38.497 38.000 -0.046 0.000 1.410 128 I HN 0.669 nan 8.210 nan 0.000 0.507 129 Y N 0.000 120.300 120.300 -0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758