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 3eub_1_A DATA FIRST_RESID 4 DATA SEQUENCE DELVFFVNGK KVVEKNADPE TTLLAYLRRK LGLRGTKLGC GEGGCGACTV DATA SEQUENCE MLSKYDRLQD KIIHFSANAC LAPICTLHHV AVTTVEGIGS TKTRLHPVQE DATA SEQUENCE RIAKSHGSQC GFCTPGIVMS MYTLLRNQPE PTVEEIEDAF QGNLCRCTGY DATA SEQUENCE RPILQGFRTF AK 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.282 176.300 -0.030 0.000 2.045 4 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 4 D CB 0.000 40.758 40.800 -0.069 0.000 0.688 5 E N 0.604 120.794 120.200 -0.017 0.000 2.313 5 E HA 0.308 4.694 4.350 0.060 0.000 0.276 5 E C -0.481 176.129 176.600 0.016 0.000 1.031 5 E CA -0.686 55.719 56.400 0.007 0.000 0.857 5 E CB 1.549 31.267 29.700 0.029 0.000 1.040 5 E HN 0.107 nan 8.360 nan 0.000 0.408 6 L N 4.351 125.602 121.223 0.047 0.000 2.264 6 L HA 0.237 4.613 4.340 0.060 0.000 0.289 6 L C -1.124 175.850 176.870 0.173 0.000 1.044 6 L CA -0.438 54.486 54.840 0.139 0.000 0.807 6 L CB 1.231 43.355 42.059 0.108 0.000 1.192 6 L HN 0.225 nan 8.230 nan 0.000 0.425 7 V N 7.410 127.472 119.914 0.248 0.000 2.407 7 V HA 0.560 4.716 4.120 0.060 0.000 0.291 7 V C -0.326 175.762 176.094 -0.009 0.000 1.018 7 V CA -0.415 61.862 62.300 -0.039 0.000 0.842 7 V CB 0.782 32.524 31.823 -0.135 0.000 0.996 7 V HN 0.700 nan 8.190 nan 0.000 0.426 8 F N 2.874 122.742 119.950 -0.136 0.000 2.692 8 F HA 0.894 5.457 4.527 0.060 0.000 0.320 8 F C -1.706 174.076 175.800 -0.030 0.000 1.123 8 F CA -1.446 56.562 58.000 0.014 0.000 0.961 8 F CB 1.509 40.508 39.000 -0.002 0.000 1.383 8 F HN 0.214 nan 8.300 nan 0.000 0.483 9 F N 1.045 121.055 119.950 0.100 0.000 2.522 9 F HA 0.746 5.308 4.527 0.059 0.000 0.324 9 F C -0.557 175.295 175.800 0.086 0.000 1.077 9 F CA -1.274 56.724 58.000 -0.003 0.000 0.944 9 F CB 2.234 41.251 39.000 0.028 0.000 1.175 9 F HN 0.360 nan 8.300 nan 0.000 0.468 10 V N 2.863 122.857 119.914 0.133 0.000 2.531 10 V HA 0.289 4.445 4.120 0.060 0.000 0.301 10 V C -0.421 175.736 176.094 0.104 0.000 1.034 10 V CA -1.386 61.000 62.300 0.144 0.000 0.865 10 V CB 1.574 33.470 31.823 0.123 0.000 0.995 10 V HN 0.802 nan 8.190 nan 0.000 0.424 11 N N 3.955 122.709 118.700 0.091 0.000 2.708 11 N HA -0.243 4.533 4.740 0.060 0.000 0.251 11 N C 1.237 176.793 175.510 0.078 0.000 1.017 11 N CA 1.600 54.682 53.050 0.053 0.000 0.742 11 N CB -0.956 37.542 38.487 0.018 0.000 0.943 11 N HN 1.560 nan 8.380 nan 0.000 0.539 12 G N -1.444 107.440 108.800 0.139 0.000 2.225 12 G HA2 -0.366 3.630 3.960 0.060 0.000 0.254 12 G HA3 -0.366 3.630 3.960 0.060 0.000 0.254 12 G C 0.080 175.158 174.900 0.297 0.000 0.988 12 G CA 0.738 45.946 45.100 0.180 0.000 0.625 12 G HN 0.578 nan 8.290 nan 0.000 0.527 13 K N 0.898 121.409 120.400 0.184 0.000 2.183 13 K HA 0.464 4.820 4.320 0.060 0.000 0.274 13 K C 0.407 176.874 176.600 -0.222 0.000 1.009 13 K CA -0.695 55.619 56.287 0.044 0.000 0.888 13 K CB 0.693 33.179 32.500 -0.023 0.000 1.078 13 K HN 0.145 nan 8.250 nan 0.000 0.459 14 K N 2.711 122.816 120.400 -0.492 0.000 2.412 14 K HA 0.100 4.456 4.320 0.060 0.000 0.281 14 K C -1.082 175.108 176.600 -0.684 0.000 1.027 14 K CA -0.211 55.411 56.287 -1.109 0.000 0.989 14 K CB 0.689 32.756 32.500 -0.723 0.000 0.935 14 K HN 0.244 nan 8.250 nan 0.000 0.475 15 V N 5.474 124.904 119.914 -0.807 0.000 2.407 15 V HA 0.215 4.371 4.120 0.060 0.000 0.291 15 V C -0.742 175.044 176.094 -0.513 0.000 1.018 15 V CA -0.858 61.055 62.300 -0.646 0.000 0.842 15 V CB 1.785 32.981 31.823 -1.045 0.000 0.996 15 V HN 0.502 nan 8.190 nan 0.000 0.426 16 V N 4.124 123.869 119.914 -0.281 0.000 2.275 16 V HA 0.394 4.550 4.120 0.060 0.000 0.272 16 V C -0.074 175.981 176.094 -0.066 0.000 1.028 16 V CA -0.673 61.536 62.300 -0.152 0.000 0.810 16 V CB 1.345 33.105 31.823 -0.105 0.000 1.043 16 V HN 0.872 nan 8.190 nan 0.000 0.453 17 E N 3.783 123.967 120.200 -0.027 0.000 2.044 17 E HA 0.307 4.692 4.350 0.060 0.000 0.282 17 E C 0.704 177.326 176.600 0.037 0.000 1.031 17 E CA -0.051 56.376 56.400 0.045 0.000 0.824 17 E CB 1.125 30.863 29.700 0.065 0.000 1.076 17 E HN 0.521 nan 8.360 nan 0.000 0.395 18 K N 2.932 123.353 120.400 0.035 0.000 2.361 18 K HA 0.161 4.517 4.320 0.060 0.000 0.196 18 K C 0.061 176.676 176.600 0.025 0.000 1.039 18 K CA 0.383 56.683 56.287 0.022 0.000 1.001 18 K CB 0.407 32.916 32.500 0.016 0.000 0.795 18 K HN 0.349 nan 8.250 nan 0.000 0.495 19 N N 0.971 119.695 118.700 0.039 0.000 2.553 19 N HA 0.139 4.915 4.740 0.060 0.000 0.298 19 N C -1.077 174.462 175.510 0.048 0.000 1.596 19 N CA -0.111 52.961 53.050 0.037 0.000 0.910 19 N CB 1.343 39.852 38.487 0.038 0.000 1.336 19 N HN 0.016 nan 8.380 nan 0.000 0.497 20 A N 0.934 123.778 122.820 0.040 0.000 2.591 20 A HA -0.086 4.270 4.320 0.060 0.000 0.244 20 A C 0.344 177.943 177.584 0.025 0.000 1.031 20 A CA 0.616 52.671 52.037 0.030 0.000 0.767 20 A CB 0.157 19.156 19.000 -0.002 0.000 0.942 20 A HN 0.260 nan 8.150 nan 0.000 0.514 21 D N 3.419 123.842 120.400 0.039 0.000 2.232 21 D HA 0.351 5.027 4.640 0.060 0.000 0.242 21 D C -1.773 174.535 176.300 0.013 0.000 1.093 21 D CA -1.841 52.176 54.000 0.028 0.000 0.845 21 D CB 1.554 42.380 40.800 0.043 0.000 1.124 21 D HN 0.170 nan 8.370 nan 0.000 0.467 22 P HA -0.059 nan 4.420 nan 0.000 0.222 22 P C 0.571 177.870 177.300 -0.003 0.000 1.147 22 P CA 0.896 63.991 63.100 -0.008 0.000 0.790 22 P CB 0.380 32.075 31.700 -0.008 0.000 0.780 23 E N -1.431 118.774 120.200 0.009 0.000 2.435 23 E HA 0.004 4.389 4.350 0.060 0.000 0.195 23 E C 0.086 176.699 176.600 0.023 0.000 1.029 23 E CA 0.335 56.744 56.400 0.014 0.000 0.865 23 E CB -0.273 29.438 29.700 0.018 0.000 0.833 23 E HN 0.215 nan 8.360 nan 0.000 0.510 24 T N 2.162 116.734 114.554 0.031 0.000 2.799 24 T HA 0.064 4.450 4.350 0.060 0.000 0.296 24 T C 0.338 175.056 174.700 0.031 0.000 0.947 24 T CA -0.143 61.990 62.100 0.056 0.000 1.141 24 T CB 0.853 69.786 68.868 0.109 0.000 0.891 24 T HN 0.133 nan 8.240 nan 0.000 0.533 25 T N 1.640 116.220 114.554 0.045 0.000 2.910 25 T HA 0.260 4.646 4.350 0.060 0.000 0.293 25 T C 1.381 176.112 174.700 0.052 0.000 1.015 25 T CA -1.000 61.117 62.100 0.029 0.000 1.094 25 T CB 0.756 69.645 68.868 0.035 0.000 0.968 25 T HN 0.305 nan 8.240 nan 0.000 0.521 26 L N 2.360 123.588 121.223 0.009 0.000 2.129 26 L HA 0.001 4.377 4.340 0.060 0.000 0.212 26 L C 2.061 178.991 176.870 0.099 0.000 1.087 26 L CA 1.605 56.464 54.840 0.031 0.000 0.757 26 L CB -1.137 40.897 42.059 -0.041 0.000 0.896 26 L HN 0.807 nan 8.230 nan 0.000 0.434 27 L N -0.011 121.253 121.223 0.068 0.000 1.994 27 L HA -0.093 4.283 4.340 0.060 0.000 0.208 27 L C 2.572 179.490 176.870 0.079 0.000 1.071 27 L CA 2.198 57.076 54.840 0.064 0.000 0.745 27 L CB -1.313 40.774 42.059 0.048 0.000 0.892 27 L HN 0.259 nan 8.230 nan 0.000 0.431 28 A N -1.520 121.350 122.820 0.084 0.000 1.948 28 A HA -0.329 4.027 4.320 0.060 0.000 0.220 28 A C 2.329 179.969 177.584 0.093 0.000 1.177 28 A CA 2.217 54.301 52.037 0.079 0.000 0.636 28 A CB -1.286 17.763 19.000 0.081 0.000 0.815 28 A HN 0.670 nan 8.150 nan 0.000 0.449 29 Y N 0.088 120.412 120.300 0.040 0.000 2.220 29 Y HA -0.056 4.529 4.550 0.058 0.000 0.291 29 Y C 2.061 178.005 175.900 0.073 0.000 1.129 29 Y CA 1.653 59.794 58.100 0.068 0.000 1.161 29 Y CB -0.145 38.377 38.460 0.103 0.000 0.997 29 Y HN 0.228 nan 8.280 nan 0.000 0.522 30 L N -0.473 120.858 121.223 0.180 0.000 1.994 30 L HA -0.237 4.139 4.340 0.060 0.000 0.208 30 L C 2.541 179.412 176.870 0.002 0.000 1.071 30 L CA 1.642 56.541 54.840 0.098 0.000 0.745 30 L CB -0.547 41.572 42.059 0.100 0.000 0.892 30 L HN 0.102 nan 8.230 nan 0.000 0.431 31 R N -0.468 120.035 120.500 0.004 0.000 2.073 31 R HA -0.062 4.314 4.340 0.060 0.000 0.229 31 R C 2.294 178.570 176.300 -0.038 0.000 1.120 31 R CA 1.134 57.227 56.100 -0.011 0.000 0.967 31 R CB -0.072 30.232 30.300 0.006 0.000 0.862 31 R HN 0.304 nan 8.270 nan 0.000 0.436 32 R N -0.681 119.781 120.500 -0.062 0.000 2.316 32 R HA 0.133 4.509 4.340 0.060 0.000 0.201 32 R C 1.930 178.144 176.300 -0.142 0.000 0.888 32 R CA 0.053 56.107 56.100 -0.076 0.000 1.041 32 R CB 0.482 30.757 30.300 -0.041 0.000 1.115 32 R HN -0.107 nan 8.270 nan 0.000 0.559 33 K N 0.576 120.812 120.400 -0.272 0.000 2.262 33 K HA 0.172 4.527 4.320 0.060 0.000 0.200 33 K C 1.700 178.116 176.600 -0.305 0.000 1.058 33 K CA 0.655 56.713 56.287 -0.383 0.000 0.974 33 K CB 0.422 32.425 32.500 -0.828 0.000 0.910 33 K HN 0.111 nan 8.250 nan 0.000 0.484 34 L N -0.464 120.594 121.223 -0.275 0.000 2.375 34 L HA 0.120 4.496 4.340 0.060 0.000 0.215 34 L C 1.023 177.844 176.870 -0.082 0.000 1.108 34 L CA 0.713 55.467 54.840 -0.143 0.000 0.830 34 L CB 0.014 42.034 42.059 -0.065 0.000 0.959 34 L HN 0.405 nan 8.230 nan 0.000 0.457 35 G N 1.070 109.827 108.800 -0.073 0.000 2.147 35 G HA2 -0.276 3.720 3.960 0.060 0.000 0.244 35 G HA3 -0.276 3.720 3.960 0.060 0.000 0.244 35 G C 0.083 174.966 174.900 -0.030 0.000 1.005 35 G CA -0.167 44.906 45.100 -0.046 0.000 0.713 35 G HN 0.243 nan 8.290 nan 0.000 0.515 36 L N -0.066 121.143 121.223 -0.023 0.000 2.314 36 L HA 0.487 4.863 4.340 0.060 0.000 0.275 36 L C 1.517 178.377 176.870 -0.018 0.000 1.068 36 L CA -0.771 54.060 54.840 -0.015 0.000 0.894 36 L CB 0.939 42.996 42.059 -0.003 0.000 1.275 36 L HN 0.047 nan 8.230 nan 0.000 0.432 37 R N 1.172 121.659 120.500 -0.022 0.000 2.320 37 R HA 0.064 4.440 4.340 0.060 0.000 0.211 37 R C 2.013 178.282 176.300 -0.051 0.000 0.931 37 R CA 0.360 56.445 56.100 -0.026 0.000 1.071 37 R CB 0.144 30.436 30.300 -0.014 0.000 1.025 37 R HN 0.763 nan 8.270 nan 0.000 0.495 38 G N -0.097 108.670 108.800 -0.054 0.000 2.432 38 G HA2 -0.178 3.818 3.960 0.060 0.000 0.219 38 G HA3 -0.178 3.818 3.960 0.060 0.000 0.219 38 G C 0.415 175.247 174.900 -0.113 0.000 1.135 38 G CA 0.568 45.620 45.100 -0.079 0.000 0.767 38 G HN 0.226 nan 8.290 nan 0.000 0.550 39 T N 2.216 116.721 114.554 -0.083 0.000 2.794 39 T HA 0.452 4.837 4.350 0.060 0.000 0.296 39 T C -0.148 174.482 174.700 -0.117 0.000 0.949 39 T CA -0.288 61.761 62.100 -0.084 0.000 1.101 39 T CB 1.584 70.432 68.868 -0.033 0.000 0.905 39 T HN -0.036 nan 8.240 nan 0.000 0.516 40 K N 2.167 122.460 120.400 -0.179 0.000 2.156 40 K HA 0.473 4.829 4.320 0.060 0.000 0.250 40 K C -0.508 176.074 176.600 -0.030 0.000 0.955 40 K CA -1.160 54.989 56.287 -0.231 0.000 0.855 40 K CB 1.971 34.022 32.500 -0.750 0.000 1.101 40 K HN 0.399 nan 8.250 nan 0.000 0.434 41 L N 1.084 122.362 121.223 0.090 0.000 2.290 41 L HA 0.396 4.772 4.340 0.060 0.000 0.284 41 L C 0.812 177.840 176.870 0.263 0.000 1.078 41 L CA 0.755 55.681 54.840 0.144 0.000 0.815 41 L CB 0.924 43.060 42.059 0.127 0.000 1.162 41 L HN 0.843 nan 8.230 nan 0.000 0.435 42 G N 2.240 111.159 108.800 0.198 0.000 2.727 42 G HA2 0.110 4.106 3.960 0.060 0.000 0.207 42 G HA3 0.110 4.106 3.960 0.060 0.000 0.207 42 G C 0.704 175.676 174.900 0.120 0.000 1.060 42 G CA 0.657 45.882 45.100 0.208 0.000 0.814 42 G HN 0.924 nan 8.290 nan 0.000 0.576 43 C N -3.741 115.616 119.300 0.095 0.000 4.914 43 C HA 0.531 5.027 4.460 0.060 0.000 0.505 43 C C 1.919 176.943 174.990 0.057 0.000 1.350 43 C CA 0.685 59.744 59.018 0.068 0.000 2.421 43 C CB 0.206 27.985 27.740 0.065 0.000 3.334 43 C HN 1.591 nan 8.230 nan 0.000 0.512 44 G N 2.612 111.447 108.800 0.058 0.000 2.148 44 G HA2 -0.252 3.744 3.960 0.060 0.000 0.254 44 G HA3 -0.252 3.744 3.960 0.060 0.000 0.254 44 G C 0.131 175.055 174.900 0.040 0.000 0.981 44 G CA 1.162 46.290 45.100 0.048 0.000 0.670 44 G HN 1.186 nan 8.290 nan 0.000 0.528 45 E N -1.747 118.478 120.200 0.042 0.000 2.810 45 E HA 0.457 4.842 4.350 0.060 0.000 0.214 45 E C 1.371 177.994 176.600 0.038 0.000 0.980 45 E CA 0.193 56.614 56.400 0.036 0.000 1.159 45 E CB 0.346 30.066 29.700 0.033 0.000 1.047 45 E HN 1.524 nan 8.360 nan 0.000 0.484 46 G N 0.541 109.367 108.800 0.044 0.000 2.143 46 G HA2 -0.316 3.680 3.960 0.060 0.000 0.248 46 G HA3 -0.316 3.680 3.960 0.060 0.000 0.248 46 G C 0.806 175.736 174.900 0.050 0.000 0.991 46 G CA 0.130 45.258 45.100 0.046 0.000 0.689 46 G HN 0.586 nan 8.290 nan 0.000 0.522 47 G N -0.929 107.904 108.800 0.055 0.000 2.833 47 G HA2 0.240 4.236 3.960 0.060 0.000 0.210 47 G HA3 0.240 4.236 3.960 0.060 0.000 0.210 47 G C 1.767 176.712 174.900 0.076 0.000 1.139 47 G CA 1.689 46.824 45.100 0.059 0.000 0.771 47 G HN 1.414 nan 8.290 nan 0.000 0.535 48 C N -2.111 117.240 119.300 0.086 0.000 2.700 48 C HA 0.570 5.066 4.460 0.060 0.000 0.297 48 C C 2.234 177.294 174.990 0.117 0.000 1.293 48 C CA 0.639 59.721 59.018 0.106 0.000 1.756 48 C CB -0.076 27.731 27.740 0.112 0.000 2.210 48 C HN 1.081 nan 8.230 nan 0.000 0.553 49 G N 0.851 109.711 108.800 0.101 0.000 2.159 49 G HA2 -0.120 3.876 3.960 0.060 0.000 0.256 49 G HA3 -0.120 3.876 3.960 0.060 0.000 0.256 49 G C 1.105 176.057 174.900 0.087 0.000 0.977 49 G CA 0.612 45.772 45.100 0.101 0.000 0.652 49 G HN 1.449 nan 8.290 nan 0.000 0.531 50 A N -0.251 122.618 122.820 0.081 0.000 2.172 50 A HA 0.222 4.578 4.320 0.060 0.000 0.216 50 A C 2.403 179.983 177.584 -0.007 0.000 1.154 50 A CA 2.292 54.353 52.037 0.039 0.000 0.701 50 A CB -0.743 18.302 19.000 0.075 0.000 0.789 50 A HN 1.839 nan 8.150 nan 0.000 0.465 51 C N -1.939 117.375 119.300 0.024 0.000 2.780 51 C HA 0.354 4.849 4.460 0.060 0.000 0.287 51 C C 0.771 175.771 174.990 0.017 0.000 1.288 51 C CA -0.408 58.617 59.018 0.013 0.000 1.713 51 C CB -2.062 25.696 27.740 0.030 0.000 1.955 51 C HN 0.305 nan 8.230 nan 0.000 0.613 52 T N 3.018 117.589 114.554 0.027 0.000 2.908 52 T HA 0.391 4.776 4.350 0.060 0.000 0.301 52 T C 0.344 175.051 174.700 0.011 0.000 1.019 52 T CA 0.901 63.020 62.100 0.032 0.000 1.152 52 T CB 0.495 69.396 68.868 0.055 0.000 0.966 52 T HN 0.883 nan 8.240 nan 0.000 0.540 53 V N 1.422 121.337 119.914 0.002 0.000 3.141 53 V HA 0.735 4.891 4.120 0.060 0.000 0.312 53 V C -0.472 175.599 176.094 -0.039 0.000 1.157 53 V CA -1.495 60.795 62.300 -0.016 0.000 1.041 53 V CB 2.301 34.115 31.823 -0.015 0.000 1.071 53 V HN 0.864 nan 8.190 nan 0.000 0.441 54 M N 2.554 122.125 119.600 -0.048 0.000 2.268 54 M HA 0.660 5.176 4.480 0.060 0.000 0.344 54 M C -1.823 174.369 176.300 -0.180 0.000 1.106 54 M CA -0.574 54.666 55.300 -0.101 0.000 1.010 54 M CB 1.345 33.941 32.600 -0.007 0.000 1.649 54 M HN 0.748 nan 8.290 nan 0.000 0.443 55 L N 3.120 124.087 121.223 -0.427 0.000 2.334 55 L HA 0.608 4.984 4.340 0.060 0.000 0.273 55 L C -0.479 176.137 176.870 -0.424 0.000 1.013 55 L CA -0.678 53.874 54.840 -0.480 0.000 0.816 55 L CB 2.216 43.827 42.059 -0.746 0.000 1.278 55 L HN 0.690 nan 8.230 nan 0.000 0.431 56 S N 1.769 117.397 115.700 -0.120 0.000 2.561 56 S HA 0.517 5.023 4.470 0.060 0.000 0.303 56 S C -1.000 173.643 174.600 0.072 0.000 1.110 56 S CA -0.846 57.386 58.200 0.053 0.000 1.034 56 S CB 1.708 65.034 63.200 0.211 0.000 1.010 56 S HN 0.605 nan 8.310 nan 0.000 0.482 57 K N 1.533 121.998 120.400 0.108 0.000 2.435 57 K HA 0.465 4.821 4.320 0.060 0.000 0.251 57 K C -1.393 175.260 176.600 0.087 0.000 0.954 57 K CA -0.902 55.462 56.287 0.128 0.000 0.820 57 K CB 1.323 33.926 32.500 0.172 0.000 1.292 57 K HN 0.513 nan 8.250 nan 0.000 0.436 58 Y N 1.866 122.162 120.300 -0.007 0.000 2.465 58 Y HA 0.107 4.693 4.550 0.060 0.000 0.331 58 Y C -0.729 175.161 175.900 -0.016 0.000 1.102 58 Y CA 0.199 58.280 58.100 -0.032 0.000 1.358 58 Y CB 0.890 39.322 38.460 -0.047 0.000 1.213 58 Y HN 0.790 nan 8.280 nan 0.000 0.525 59 D N 5.890 125.896 120.400 -0.657 0.000 2.427 59 D HA 0.194 4.869 4.640 0.060 0.000 0.226 59 D C -0.324 175.603 176.300 -0.623 0.000 1.076 59 D CA -0.491 53.239 54.000 -0.450 0.000 0.849 59 D CB 0.503 41.138 40.800 -0.275 0.000 1.052 59 D HN 0.534 nan 8.370 nan 0.000 0.515 60 R N 4.786 125.093 120.500 -0.322 0.000 4.432 60 R HA 0.100 4.476 4.340 0.060 0.000 0.165 60 R C 0.206 176.451 176.300 -0.093 0.000 1.929 60 R CA 0.317 56.360 56.100 -0.095 0.000 1.469 60 R CB -0.396 29.963 30.300 0.099 0.000 1.368 60 R HN 0.662 nan 8.270 nan 0.000 0.811 61 L N -1.203 119.924 121.223 -0.159 0.000 1.268 61 L HA -0.097 4.279 4.340 0.060 0.000 0.077 61 L C 0.521 177.321 176.870 -0.117 0.000 1.481 61 L CA -0.117 54.659 54.840 -0.106 0.000 1.138 61 L CB -0.089 41.910 42.059 -0.100 0.000 2.323 61 L HN 0.118 nan 8.230 nan 0.000 0.449 62 Q N 1.042 120.745 119.800 -0.162 0.000 2.515 62 Q HA -0.093 4.283 4.340 0.060 0.000 0.212 62 Q C 0.779 176.691 176.000 -0.147 0.000 0.970 62 Q CA 1.388 57.106 55.803 -0.142 0.000 0.941 62 Q CB -0.130 28.517 28.738 -0.152 0.000 0.998 62 Q HN 0.666 nan 8.270 nan 0.000 0.518 63 D N 0.435 120.727 120.400 -0.181 0.000 4.137 63 D HA -0.258 4.418 4.640 0.060 0.000 0.214 63 D C -0.270 175.865 176.300 -0.276 0.000 1.236 63 D CA 1.966 55.882 54.000 -0.139 0.000 2.360 63 D CB -0.870 39.916 40.800 -0.024 0.000 1.205 63 D HN 0.314 nan 8.370 nan 0.000 0.406 64 K N 1.082 121.367 120.400 -0.193 0.000 2.397 64 K HA 0.256 4.612 4.320 0.060 0.000 0.265 64 K C 0.574 177.020 176.600 -0.258 0.000 0.982 64 K CA 0.062 56.255 56.287 -0.155 0.000 0.931 64 K CB 0.403 32.837 32.500 -0.110 0.000 0.943 64 K HN 0.266 nan 8.250 nan 0.000 0.501 65 I N 4.503 125.003 120.570 -0.117 0.000 2.533 65 I HA 0.020 4.226 4.170 0.060 0.000 0.284 65 I C 0.634 176.550 176.117 -0.335 0.000 1.109 65 I CA -0.011 61.200 61.300 -0.149 0.000 1.412 65 I CB -0.170 37.793 38.000 -0.062 0.000 1.396 65 I HN 0.476 nan 8.210 nan 0.000 0.543 66 I N 4.104 124.496 120.570 -0.297 0.000 2.577 66 I HA 0.497 4.703 4.170 0.060 0.000 0.305 66 I C -0.525 175.380 176.117 -0.353 0.000 0.986 66 I CA -0.579 60.548 61.300 -0.288 0.000 1.189 66 I CB 1.636 39.595 38.000 -0.069 0.000 1.355 66 I HN 0.415 nan 8.210 nan 0.000 0.476 67 H N 4.991 124.103 119.070 0.070 0.000 2.589 67 H HA 0.607 5.198 4.556 0.059 0.000 0.351 67 H C -1.188 174.188 175.328 0.080 0.000 1.074 67 H CA -0.530 55.515 56.048 -0.005 0.000 1.203 67 H CB 1.808 31.525 29.762 -0.075 0.000 1.558 67 H HN 0.730 nan 8.280 nan 0.000 0.522 68 F N -0.409 119.580 119.950 0.065 0.000 2.662 68 F HA 0.589 5.151 4.527 0.057 0.000 0.312 68 F C -0.299 175.508 175.800 0.010 0.000 1.113 68 F CA -1.216 56.789 58.000 0.008 0.000 0.951 68 F CB 1.188 40.179 39.000 -0.015 0.000 1.344 68 F HN 0.389 nan 8.300 nan 0.000 0.462 69 S N 1.378 117.160 115.700 0.137 0.000 2.672 69 S HA 0.950 5.456 4.470 0.060 0.000 0.276 69 S C -0.600 174.101 174.600 0.168 0.000 1.207 69 S CA -0.024 58.206 58.200 0.049 0.000 1.002 69 S CB 1.452 64.667 63.200 0.024 0.000 0.998 69 S HN 1.817 nan 8.310 nan 0.000 0.542 70 A N 1.398 124.271 122.820 0.087 0.000 2.589 70 A HA 0.609 4.965 4.320 0.060 0.000 0.296 70 A C -1.223 176.401 177.584 0.067 0.000 1.062 70 A CA -0.997 51.111 52.037 0.119 0.000 0.686 70 A CB 0.982 20.049 19.000 0.112 0.000 1.282 70 A HN 0.770 nan 8.150 nan 0.000 0.404 71 N N 1.449 120.190 118.700 0.068 0.000 2.408 71 N HA 0.356 5.132 4.740 0.060 0.000 0.257 71 N C 1.171 176.705 175.510 0.039 0.000 1.064 71 N CA 0.584 53.665 53.050 0.051 0.000 0.952 71 N CB 1.779 40.296 38.487 0.050 0.000 1.093 71 N HN 0.778 nan 8.380 nan 0.000 0.490 72 A N 1.903 124.741 122.820 0.031 0.000 1.969 72 A HA -0.158 4.198 4.320 0.060 0.000 0.218 72 A C 2.242 179.843 177.584 0.028 0.000 1.169 72 A CA 1.177 53.228 52.037 0.024 0.000 0.635 72 A CB -0.605 18.409 19.000 0.024 0.000 0.810 72 A HN 0.878 nan 8.150 nan 0.000 0.445 73 C N -1.953 117.368 119.300 0.035 0.000 2.437 73 C HA 0.250 4.746 4.460 0.060 0.000 0.283 73 C C 1.929 176.938 174.990 0.031 0.000 1.424 73 C CA 0.641 59.681 59.018 0.037 0.000 1.782 73 C CB -1.476 26.290 27.740 0.044 0.000 1.833 73 C HN 0.457 nan 8.230 nan 0.000 0.532 74 L N 0.388 121.628 121.223 0.028 0.000 2.731 74 L HA 0.357 4.733 4.340 0.060 0.000 0.240 74 L C 1.397 178.276 176.870 0.014 0.000 1.120 74 L CA 0.188 55.042 54.840 0.023 0.000 0.913 74 L CB -0.109 41.965 42.059 0.026 0.000 1.213 74 L HN 0.274 nan 8.230 nan 0.000 0.515 75 A N 1.599 124.424 122.820 0.009 0.000 2.279 75 A HA 0.538 4.894 4.320 0.060 0.000 0.306 75 A C -2.448 175.114 177.584 -0.036 0.000 1.300 75 A CA -1.268 50.764 52.037 -0.008 0.000 0.925 75 A CB -0.201 18.794 19.000 -0.008 0.000 1.152 75 A HN -0.112 nan 8.150 nan 0.000 0.544 76 P HA 0.154 nan 4.420 nan 0.000 0.276 76 P C 1.203 178.430 177.300 -0.123 0.000 1.230 76 P CA -0.420 62.645 63.100 -0.058 0.000 0.776 76 P CB 0.565 32.242 31.700 -0.040 0.000 0.888 77 I N -0.060 120.403 120.570 -0.177 0.000 2.335 77 I HA -0.258 3.947 4.170 0.060 0.000 0.251 77 I C 1.328 177.278 176.117 -0.279 0.000 1.129 77 I CA 1.526 62.611 61.300 -0.359 0.000 1.402 77 I CB -1.148 36.588 38.000 -0.441 0.000 1.069 77 I HN 0.176 nan 8.210 nan 0.000 0.424 78 C N 2.068 121.278 119.300 -0.151 0.000 2.422 78 C HA -0.101 4.395 4.460 0.060 0.000 0.286 78 C C 2.920 177.871 174.990 -0.064 0.000 1.412 78 C CA 1.688 60.651 59.018 -0.092 0.000 1.786 78 C CB -1.700 26.004 27.740 -0.060 0.000 1.835 78 C HN 0.728 nan 8.230 nan 0.000 0.533 79 T N -1.870 112.642 114.554 -0.070 0.000 3.113 79 T HA 0.140 4.526 4.350 0.060 0.000 0.256 79 T C 1.004 175.692 174.700 -0.020 0.000 1.131 79 T CA 0.684 62.768 62.100 -0.028 0.000 1.074 79 T CB -0.294 68.566 68.868 -0.015 0.000 0.944 79 T HN 0.509 nan 8.240 nan 0.000 0.516 80 L N 0.285 121.449 121.223 -0.099 0.000 2.700 80 L HA 0.368 4.743 4.340 0.060 0.000 0.234 80 L C 0.636 177.518 176.870 0.020 0.000 1.156 80 L CA -0.680 54.090 54.840 -0.118 0.000 0.946 80 L CB -0.697 41.117 42.059 -0.409 0.000 1.216 80 L HN 0.247 nan 8.230 nan 0.000 0.493 81 H N 1.405 120.456 119.070 -0.032 0.000 3.157 81 H HA -0.084 4.508 4.556 0.059 0.000 0.299 81 H C 0.552 175.925 175.328 0.076 0.000 0.961 81 H CA 0.848 56.882 56.048 -0.024 0.000 1.428 81 H CB -0.046 29.676 29.762 -0.067 0.000 1.459 81 H HN 0.156 nan 8.280 nan 0.000 0.566 82 H N 0.784 119.769 119.070 -0.141 0.000 3.109 82 H HA -0.174 4.418 4.556 0.060 0.000 0.245 82 H C -0.569 174.812 175.328 0.088 0.000 1.187 82 H CA 0.845 56.863 56.048 -0.050 0.000 1.136 82 H CB -1.874 27.823 29.762 -0.109 0.000 1.243 82 H HN 0.246 nan 8.280 nan 0.000 0.328 83 V N -0.126 119.928 119.914 0.233 0.000 2.630 83 V HA 0.781 4.937 4.120 0.060 0.000 0.305 83 V C 0.635 176.883 176.094 0.257 0.000 1.046 83 V CA -0.209 62.205 62.300 0.191 0.000 0.934 83 V CB 2.086 33.981 31.823 0.121 0.000 1.003 83 V HN 0.464 nan 8.190 nan 0.000 0.451 84 A N 3.608 126.536 122.820 0.179 0.000 2.318 84 A HA 0.797 5.153 4.320 0.060 0.000 0.317 84 A C -0.770 176.896 177.584 0.137 0.000 1.159 84 A CA -0.477 51.685 52.037 0.208 0.000 0.799 84 A CB 1.209 20.272 19.000 0.105 0.000 1.194 84 A HN 0.616 nan 8.150 nan 0.000 0.479 85 V N 2.048 122.073 119.914 0.186 0.000 2.532 85 V HA 0.633 4.789 4.120 0.060 0.000 0.295 85 V C 0.173 176.316 176.094 0.082 0.000 1.041 85 V CA -0.272 62.092 62.300 0.106 0.000 0.926 85 V CB 1.789 33.705 31.823 0.154 0.000 0.992 85 V HN 0.915 nan 8.190 nan 0.000 0.457 86 T N 2.483 117.052 114.554 0.025 0.000 2.841 86 T HA 0.571 4.957 4.350 0.060 0.000 0.285 86 T C 0.020 174.699 174.700 -0.036 0.000 0.991 86 T CA -0.572 61.524 62.100 -0.007 0.000 0.966 86 T CB 1.545 70.401 68.868 -0.020 0.000 0.962 86 T HN 0.931 nan 8.240 nan 0.000 0.438 87 T N -0.868 113.658 114.554 -0.046 0.000 2.937 87 T HA 0.487 4.872 4.350 0.060 0.000 0.283 87 T C 1.523 176.157 174.700 -0.111 0.000 1.012 87 T CA -0.659 61.407 62.100 -0.057 0.000 0.997 87 T CB 1.183 70.036 68.868 -0.025 0.000 1.136 87 T HN 0.185 nan 8.240 nan 0.000 0.551 88 V N 1.580 121.436 119.914 -0.098 0.000 2.317 88 V HA -0.192 3.963 4.120 0.060 0.000 0.251 88 V C 2.639 178.667 176.094 -0.109 0.000 1.065 88 V CA 2.682 64.914 62.300 -0.114 0.000 1.049 88 V CB -0.961 30.817 31.823 -0.075 0.000 0.651 88 V HN 1.000 nan 8.190 nan 0.000 0.450 89 E N -0.181 119.974 120.200 -0.075 0.000 2.478 89 E HA -0.033 4.353 4.350 0.060 0.000 0.198 89 E C 1.929 178.489 176.600 -0.067 0.000 1.046 89 E CA 1.070 57.435 56.400 -0.059 0.000 0.870 89 E CB -0.455 29.223 29.700 -0.038 0.000 0.818 89 E HN 0.638 nan 8.360 nan 0.000 0.527 90 G N 1.966 110.708 108.800 -0.096 0.000 2.777 90 G HA2 0.069 4.065 3.960 0.060 0.000 0.211 90 G HA3 0.069 4.065 3.960 0.060 0.000 0.211 90 G C 1.607 176.416 174.900 -0.151 0.000 1.149 90 G CA 0.389 45.430 45.100 -0.098 0.000 0.785 90 G HN 0.412 nan 8.290 nan 0.000 0.536 91 I N -3.336 117.096 120.570 -0.230 0.000 3.854 91 I HA 0.607 4.813 4.170 0.060 0.000 0.312 91 I C 0.805 176.867 176.117 -0.092 0.000 1.273 91 I CA 0.229 61.346 61.300 -0.304 0.000 1.298 91 I CB 0.795 38.333 38.000 -0.769 0.000 1.071 91 I HN 0.084 nan 8.210 nan 0.000 0.428 92 G N 0.534 109.300 108.800 -0.057 0.000 2.313 92 G HA2 0.459 4.455 3.960 0.060 0.000 0.296 92 G HA3 0.459 4.455 3.960 0.060 0.000 0.296 92 G C -1.436 173.462 174.900 -0.004 0.000 1.356 92 G CA 0.003 45.105 45.100 0.004 0.000 0.833 92 G HN 0.609 nan 8.290 nan 0.000 0.552 93 S N -2.030 113.676 115.700 0.009 0.000 2.606 93 S HA 0.494 5.000 4.470 0.060 0.000 0.290 93 S C 0.832 175.438 174.600 0.009 0.000 1.103 93 S CA 1.097 59.299 58.200 0.004 0.000 0.870 93 S CB 0.945 64.142 63.200 -0.004 0.000 1.077 93 S HN 2.314 nan 8.310 nan 0.000 0.448 94 T N 0.484 115.044 114.554 0.009 0.000 3.139 94 T HA 0.074 4.460 4.350 0.060 0.000 0.267 94 T C 1.053 175.757 174.700 0.006 0.000 1.164 94 T CA 1.105 63.210 62.100 0.009 0.000 1.075 94 T CB -0.505 68.368 68.868 0.009 0.000 0.904 94 T HN 0.669 nan 8.240 nan 0.000 0.540 95 K N 0.368 120.770 120.400 0.004 0.000 2.334 95 K HA 0.105 4.461 4.320 0.060 0.000 0.195 95 K C 2.204 178.806 176.600 0.004 0.000 1.045 95 K CA 1.132 57.421 56.287 0.003 0.000 1.004 95 K CB 0.459 32.960 32.500 0.001 0.000 0.837 95 K HN 0.619 nan 8.250 nan 0.000 0.510 96 T N -2.292 112.265 114.554 0.005 0.000 3.393 96 T HA 0.319 4.704 4.350 0.060 0.000 0.231 96 T C 0.157 174.862 174.700 0.009 0.000 0.983 96 T CA -0.523 61.581 62.100 0.006 0.000 1.272 96 T CB 0.356 69.227 68.868 0.005 0.000 1.214 96 T HN -0.146 nan 8.240 nan 0.000 0.368 97 R N 0.115 120.622 120.500 0.012 0.000 2.633 97 R HA 0.497 4.873 4.340 0.060 0.000 0.256 97 R C -1.605 174.711 176.300 0.027 0.000 1.131 97 R CA -0.461 55.648 56.100 0.016 0.000 0.994 97 R CB 1.709 32.016 30.300 0.013 0.000 1.261 97 R HN 0.273 nan 8.270 nan 0.000 0.446 98 L N 3.406 124.648 121.223 0.033 0.000 2.456 98 L HA 0.158 4.534 4.340 0.060 0.000 0.272 98 L C 0.915 177.832 176.870 0.077 0.000 1.189 98 L CA -0.145 54.730 54.840 0.058 0.000 0.846 98 L CB 0.196 42.290 42.059 0.059 0.000 1.111 98 L HN 0.509 nan 8.230 nan 0.000 0.475 99 H N 5.215 124.300 119.070 0.024 0.000 2.871 99 H HA 0.038 4.630 4.556 0.060 0.000 0.355 99 H C -1.857 173.539 175.328 0.113 0.000 1.092 99 H CA -1.295 54.784 56.048 0.052 0.000 1.420 99 H CB 1.617 31.384 29.762 0.008 0.000 1.400 99 H HN 0.350 nan 8.280 nan 0.000 0.604 100 P HA -0.178 nan 4.420 nan 0.000 0.216 100 P C 1.818 179.402 177.300 0.473 0.000 1.150 100 P CA 0.898 64.071 63.100 0.123 0.000 0.843 100 P CB 0.225 31.986 31.700 0.101 0.000 0.787 101 V N -0.354 120.006 119.914 0.743 0.000 2.324 101 V HA -0.321 3.835 4.120 0.060 0.000 0.250 101 V C 2.501 178.903 176.094 0.513 0.000 1.060 101 V CA 2.001 64.672 62.300 0.619 0.000 1.042 101 V CB -1.245 30.757 31.823 0.298 0.000 0.650 101 V HN 0.199 nan 8.190 nan 0.000 0.450 102 Q N -0.497 119.521 119.800 0.364 0.000 2.016 102 Q HA -0.224 4.152 4.340 0.060 0.000 0.200 102 Q C 2.414 178.518 176.000 0.173 0.000 0.978 102 Q CA 1.796 57.732 55.803 0.222 0.000 0.833 102 Q CB -0.245 28.579 28.738 0.144 0.000 0.895 102 Q HN 0.748 nan 8.270 nan 0.000 0.427 103 E N 0.395 120.693 120.200 0.163 0.000 2.110 103 E HA -0.240 4.145 4.350 0.060 0.000 0.193 103 E C 1.975 178.622 176.600 0.077 0.000 0.988 103 E CA 0.696 57.151 56.400 0.093 0.000 0.804 103 E CB 0.200 29.942 29.700 0.069 0.000 0.745 103 E HN 0.054 nan 8.360 nan 0.000 0.458 104 R N 0.733 121.330 120.500 0.161 0.000 2.080 104 R HA -0.104 4.272 4.340 0.060 0.000 0.236 104 R C 2.440 178.719 176.300 -0.035 0.000 1.137 104 R CA 1.209 57.373 56.100 0.106 0.000 0.943 104 R CB -1.124 29.350 30.300 0.290 0.000 0.846 104 R HN 0.387 nan 8.270 nan 0.000 0.431 105 I N 0.420 120.978 120.570 -0.020 0.000 2.361 105 I HA -0.240 3.965 4.170 0.060 0.000 0.251 105 I C 1.895 177.939 176.117 -0.121 0.000 1.133 105 I CA 1.316 62.506 61.300 -0.183 0.000 1.413 105 I CB -0.095 37.841 38.000 -0.107 0.000 1.073 105 I HN 0.145 nan 8.210 nan 0.000 0.424 106 A N 0.291 123.077 122.820 -0.056 0.000 1.872 106 A HA -0.196 4.159 4.320 0.060 0.000 0.214 106 A C 2.266 179.762 177.584 -0.146 0.000 1.187 106 A CA 1.504 53.502 52.037 -0.065 0.000 0.614 106 A CB -0.418 18.570 19.000 -0.020 0.000 0.826 106 A HN 0.351 nan 8.150 nan 0.000 0.442 107 K N 0.179 120.483 120.400 -0.160 0.000 2.432 107 K HA 0.082 4.438 4.320 0.060 0.000 0.196 107 K C 1.320 177.650 176.600 -0.450 0.000 1.038 107 K CA 0.804 56.942 56.287 -0.248 0.000 0.986 107 K CB 0.104 32.519 32.500 -0.142 0.000 0.782 107 K HN 0.382 nan 8.250 nan 0.000 0.485 108 S N 0.047 115.525 115.700 -0.371 0.000 2.575 108 S HA 0.020 4.525 4.470 0.060 0.000 0.215 108 S C -0.375 174.039 174.600 -0.310 0.000 0.966 108 S CA -0.167 57.829 58.200 -0.340 0.000 0.911 108 S CB -0.065 63.002 63.200 -0.221 0.000 0.780 108 S HN 0.329 nan 8.310 nan 0.000 0.514 109 H N -0.937 118.092 119.070 -0.068 0.000 2.862 109 H HA -0.149 4.441 4.556 0.058 0.000 0.290 109 H C 1.181 176.457 175.328 -0.086 0.000 1.211 109 H CA 0.680 56.690 56.048 -0.064 0.000 1.140 109 H CB -1.861 27.871 29.762 -0.051 0.000 1.341 109 H HN 0.513 nan 8.280 nan 0.000 0.392 110 G N -0.262 108.489 108.800 -0.081 0.000 2.985 110 G HA2 0.136 4.131 3.960 0.060 0.000 0.209 110 G HA3 0.136 4.131 3.960 0.060 0.000 0.209 110 G C 0.525 175.371 174.900 -0.090 0.000 1.165 110 G CA 0.739 45.766 45.100 -0.121 0.000 0.776 110 G HN 0.388 nan 8.290 nan 0.000 0.541 111 S N -0.848 114.824 115.700 -0.047 0.000 2.605 111 S HA 0.505 5.011 4.470 0.060 0.000 0.308 111 S C 0.385 174.985 174.600 0.000 0.000 1.113 111 S CA -0.638 57.549 58.200 -0.022 0.000 1.049 111 S CB 1.753 64.947 63.200 -0.011 0.000 1.001 111 S HN 0.323 nan 8.310 nan 0.000 0.480 112 Q N 1.883 121.681 119.800 -0.004 0.000 2.596 112 Q HA 0.091 4.467 4.340 0.060 0.000 0.190 112 Q C 2.288 178.297 176.000 0.015 0.000 0.905 112 Q CA 0.902 56.706 55.803 0.002 0.000 0.846 112 Q CB -0.476 28.252 28.738 -0.017 0.000 1.117 112 Q HN 0.964 nan 8.270 nan 0.000 0.630 113 C N -0.611 118.700 119.300 0.019 0.000 2.450 113 C HA 0.360 4.856 4.460 0.060 0.000 0.279 113 C C 1.756 176.795 174.990 0.082 0.000 1.335 113 C CA 0.610 59.653 59.018 0.042 0.000 1.749 113 C CB -0.837 26.924 27.740 0.034 0.000 1.963 113 C HN 0.851 nan 8.230 nan 0.000 0.501 114 G N -0.789 108.060 108.800 0.081 0.000 2.176 114 G HA2 -0.298 3.698 3.960 0.060 0.000 0.232 114 G HA3 -0.298 3.698 3.960 0.060 0.000 0.232 114 G C 0.353 175.323 174.900 0.118 0.000 0.986 114 G CA 0.426 45.575 45.100 0.081 0.000 0.643 114 G HN 0.571 nan 8.290 nan 0.000 0.522 115 F N 1.283 121.234 119.950 0.002 0.000 2.615 115 F HA 0.148 4.706 4.527 0.053 0.000 0.297 115 F C 2.615 178.427 175.800 0.020 0.000 1.124 115 F CA 1.904 59.910 58.000 0.010 0.000 1.451 115 F CB 0.063 39.067 39.000 0.007 0.000 1.103 115 F HN 0.547 nan 8.300 nan 0.000 0.569 116 C N -2.199 117.189 119.300 0.146 0.000 2.735 116 C HA 0.146 4.642 4.460 0.060 0.000 0.271 116 C C 2.427 177.447 174.990 0.050 0.000 1.281 116 C CA 0.581 59.654 59.018 0.091 0.000 1.719 116 C CB -1.261 26.542 27.740 0.104 0.000 2.024 116 C HN 0.316 nan 8.230 nan 0.000 0.566 117 T N 3.375 117.950 114.554 0.034 0.000 2.607 117 T HA -0.115 4.271 4.350 0.060 0.000 0.267 117 T C -0.351 174.374 174.700 0.042 0.000 1.049 117 T CA 2.729 64.853 62.100 0.040 0.000 1.162 117 T CB -1.658 67.226 68.868 0.027 0.000 0.863 117 T HN 0.438 nan 8.240 nan 0.000 0.424 118 P HA -0.044 nan 4.420 nan 0.000 0.217 118 P C 1.676 178.984 177.300 0.013 0.000 1.148 118 P CA 1.291 64.380 63.100 -0.019 0.000 0.828 118 P CB -0.516 31.135 31.700 -0.081 0.000 0.783 119 G N -0.867 107.948 108.800 0.026 0.000 2.430 119 G HA2 -0.145 3.850 3.960 0.060 0.000 0.216 119 G HA3 -0.145 3.850 3.960 0.060 0.000 0.216 119 G C 1.491 176.481 174.900 0.149 0.000 1.146 119 G CA 0.224 45.365 45.100 0.068 0.000 0.793 119 G HN 0.230 nan 8.290 nan 0.000 0.537 120 I N 0.457 121.139 120.570 0.187 0.000 2.353 120 I HA -0.110 4.095 4.170 0.060 0.000 0.248 120 I C 2.732 179.061 176.117 0.354 0.000 1.119 120 I CA 0.293 61.785 61.300 0.320 0.000 1.417 120 I CB -0.054 38.067 38.000 0.201 0.000 1.078 120 I HN -0.004 nan 8.210 nan 0.000 0.421 121 V N 0.448 120.507 119.914 0.242 0.000 2.282 121 V HA -0.330 3.826 4.120 0.060 0.000 0.249 121 V C 2.504 178.660 176.094 0.104 0.000 1.057 121 V CA 1.682 64.096 62.300 0.190 0.000 1.032 121 V CB -0.503 31.388 31.823 0.112 0.000 0.645 121 V HN 0.377 nan 8.190 nan 0.000 0.447 122 M N -0.761 118.890 119.600 0.085 0.000 2.156 122 M HA -0.061 4.455 4.480 0.060 0.000 0.264 122 M C 2.433 178.771 176.300 0.064 0.000 1.067 122 M CA 1.450 56.788 55.300 0.063 0.000 1.131 122 M CB -1.472 31.145 32.600 0.028 0.000 1.368 122 M HN 0.316 nan 8.290 nan 0.000 0.416 123 S N 0.604 116.360 115.700 0.094 0.000 2.382 123 S HA -0.149 4.357 4.470 0.060 0.000 0.228 123 S C 1.865 176.372 174.600 -0.154 0.000 1.027 123 S CA 1.441 59.645 58.200 0.006 0.000 0.991 123 S CB -0.217 63.045 63.200 0.104 0.000 0.823 123 S HN 0.404 nan 8.310 nan 0.000 0.469 124 M N 0.148 119.710 119.600 -0.064 0.000 2.193 124 M HA 0.023 4.539 4.480 0.060 0.000 0.265 124 M C 1.742 177.852 176.300 -0.316 0.000 1.071 124 M CA 1.363 56.474 55.300 -0.315 0.000 1.140 124 M CB -0.681 31.567 32.600 -0.586 0.000 1.369 124 M HN 0.354 nan 8.290 nan 0.000 0.423 125 Y N 0.526 120.638 120.300 -0.313 0.000 2.207 125 Y HA -0.239 4.346 4.550 0.058 0.000 0.287 125 Y C 1.917 177.652 175.900 -0.275 0.000 1.156 125 Y CA 2.411 60.306 58.100 -0.341 0.000 1.182 125 Y CB -0.842 37.408 38.460 -0.350 0.000 0.979 125 Y HN 0.307 nan 8.280 nan 0.000 0.521 126 T N 1.103 115.503 114.554 -0.256 0.000 2.701 126 T HA -0.196 4.190 4.350 0.060 0.000 0.263 126 T C 1.809 176.328 174.700 -0.303 0.000 1.040 126 T CA 1.400 63.334 62.100 -0.277 0.000 1.147 126 T CB -0.796 68.000 68.868 -0.119 0.000 0.865 126 T HN 0.347 nan 8.240 nan 0.000 0.426 127 L N 1.340 122.392 121.223 -0.286 0.000 2.021 127 L HA -0.098 4.278 4.340 0.060 0.000 0.215 127 L C 2.179 178.886 176.870 -0.272 0.000 1.074 127 L CA 1.729 56.411 54.840 -0.264 0.000 0.760 127 L CB -0.889 40.991 42.059 -0.300 0.000 0.889 127 L HN 0.269 nan 8.230 nan 0.000 0.433 128 L N -1.064 119.942 121.223 -0.362 0.000 2.079 128 L HA -0.192 4.184 4.340 0.060 0.000 0.210 128 L C 2.737 179.413 176.870 -0.323 0.000 1.081 128 L CA 0.813 55.445 54.840 -0.347 0.000 0.752 128 L CB -0.644 41.160 42.059 -0.424 0.000 0.896 128 L HN 0.280 nan 8.230 nan 0.000 0.433 129 R N 0.117 120.347 120.500 -0.450 0.000 2.120 129 R HA -0.076 4.300 4.340 0.060 0.000 0.234 129 R C 1.727 177.943 176.300 -0.141 0.000 1.123 129 R CA 0.947 56.825 56.100 -0.371 0.000 0.975 129 R CB -0.721 29.250 30.300 -0.548 0.000 0.866 129 R HN 0.479 nan 8.270 nan 0.000 0.446 130 N N 0.109 118.735 118.700 -0.124 0.000 2.392 130 N HA -0.053 4.722 4.740 0.060 0.000 0.177 130 N C -0.197 175.277 175.510 -0.061 0.000 1.066 130 N CA 0.321 53.340 53.050 -0.052 0.000 0.895 130 N CB 0.471 38.932 38.487 -0.043 0.000 0.988 130 N HN 0.045 nan 8.380 nan 0.000 0.457 131 Q N -0.150 119.595 119.800 -0.091 0.000 2.759 131 Q HA 0.308 4.684 4.340 0.060 0.000 0.225 131 Q C -2.527 173.427 176.000 -0.076 0.000 0.823 131 Q CA -1.254 54.507 55.803 -0.069 0.000 0.828 131 Q CB 1.767 30.467 28.738 -0.063 0.000 1.425 131 Q HN -0.125 nan 8.270 nan 0.000 0.449 132 P HA -0.079 nan 4.420 nan 0.000 0.218 132 P C -0.542 176.761 177.300 0.006 0.000 1.149 132 P CA 1.063 64.141 63.100 -0.037 0.000 0.817 132 P CB 0.407 32.100 31.700 -0.013 0.000 0.785 133 E N 0.049 120.256 120.200 0.012 0.000 2.916 133 E HA 0.209 4.595 4.350 0.060 0.000 0.217 133 E C -2.375 174.242 176.600 0.028 0.000 1.100 133 E CA -1.845 54.579 56.400 0.039 0.000 0.891 133 E CB 1.076 30.802 29.700 0.043 0.000 1.311 133 E HN 0.276 nan 8.360 nan 0.000 0.421 134 P HA 0.098 nan 4.420 nan 0.000 0.281 134 P C -0.024 177.300 177.300 0.040 0.000 1.264 134 P CA -0.354 62.753 63.100 0.012 0.000 0.824 134 P CB 1.204 32.894 31.700 -0.017 0.000 1.092 135 T N -2.372 112.200 114.554 0.029 0.000 2.874 135 T HA 0.177 4.563 4.350 0.060 0.000 0.281 135 T C 1.540 176.276 174.700 0.060 0.000 0.994 135 T CA -0.685 61.440 62.100 0.042 0.000 1.015 135 T CB 0.036 68.921 68.868 0.027 0.000 1.028 135 T HN 0.087 nan 8.240 nan 0.000 0.523 136 V N 1.266 121.221 119.914 0.069 0.000 2.332 136 V HA -0.162 3.994 4.120 0.060 0.000 0.248 136 V C 2.738 178.878 176.094 0.077 0.000 1.055 136 V CA 2.104 64.457 62.300 0.087 0.000 1.038 136 V CB -1.170 30.699 31.823 0.077 0.000 0.651 136 V HN 0.868 nan 8.190 nan 0.000 0.450 137 E N 0.469 120.699 120.200 0.051 0.000 2.033 137 E HA -0.251 4.135 4.350 0.060 0.000 0.199 137 E C 2.219 178.836 176.600 0.028 0.000 1.011 137 E CA 1.940 58.362 56.400 0.037 0.000 0.815 137 E CB -0.348 29.365 29.700 0.022 0.000 0.755 137 E HN 0.699 nan 8.360 nan 0.000 0.451 138 E N -0.160 120.048 120.200 0.013 0.000 2.150 138 E HA -0.124 4.262 4.350 0.060 0.000 0.193 138 E C 2.136 178.717 176.600 -0.032 0.000 0.985 138 E CA 0.727 57.115 56.400 -0.019 0.000 0.814 138 E CB -0.106 29.575 29.700 -0.033 0.000 0.752 138 E HN 0.280 nan 8.360 nan 0.000 0.466 139 I N 1.022 121.609 120.570 0.029 0.000 2.163 139 I HA -0.271 3.935 4.170 0.060 0.000 0.240 139 I C 2.688 178.898 176.117 0.155 0.000 1.081 139 I CA 1.414 62.758 61.300 0.074 0.000 1.353 139 I CB -0.288 37.830 38.000 0.196 0.000 1.054 139 I HN 0.104 nan 8.210 nan 0.000 0.407 140 E N 1.337 121.650 120.200 0.188 0.000 2.118 140 E HA -0.303 4.083 4.350 0.060 0.000 0.195 140 E C 1.581 178.286 176.600 0.175 0.000 0.992 140 E CA 1.914 58.455 56.400 0.234 0.000 0.804 140 E CB -0.089 29.698 29.700 0.146 0.000 0.741 140 E HN 0.315 nan 8.360 nan 0.000 0.458 141 D N -0.681 119.749 120.400 0.050 0.000 2.347 141 D HA 0.097 4.772 4.640 0.060 0.000 0.215 141 D C 1.388 177.638 176.300 -0.083 0.000 0.976 141 D CA 0.861 54.861 54.000 -0.000 0.000 0.884 141 D CB -0.030 40.760 40.800 -0.016 0.000 0.915 141 D HN 0.354 nan 8.370 nan 0.000 0.526 142 A N -0.690 121.984 122.820 -0.244 0.000 2.216 142 A HA -0.059 4.297 4.320 0.060 0.000 0.214 142 A C 0.933 178.153 177.584 -0.607 0.000 1.160 142 A CA 0.576 52.299 52.037 -0.524 0.000 0.725 142 A CB -0.530 17.968 19.000 -0.838 0.000 0.784 142 A HN 0.235 nan 8.150 nan 0.000 0.472 143 F N -1.045 118.920 119.950 0.025 0.000 2.764 143 F HA 0.174 4.736 4.527 0.059 0.000 0.310 143 F C 1.608 177.418 175.800 0.017 0.000 1.124 143 F CA -0.357 57.669 58.000 0.042 0.000 1.252 143 F CB 0.188 39.237 39.000 0.082 0.000 1.010 143 F HN 0.155 nan 8.300 nan 0.000 0.518 144 Q N 0.452 120.318 119.800 0.110 0.000 2.226 144 Q HA -0.092 4.284 4.340 0.060 0.000 0.204 144 Q C 2.244 178.292 176.000 0.079 0.000 0.975 144 Q CA 1.356 57.200 55.803 0.068 0.000 0.866 144 Q CB -0.217 28.538 28.738 0.029 0.000 0.915 144 Q HN 0.544 nan 8.270 nan 0.000 0.440 145 G N 0.291 109.148 108.800 0.096 0.000 3.141 145 G HA2 0.021 4.017 3.960 0.060 0.000 0.218 145 G HA3 0.021 4.017 3.960 0.060 0.000 0.218 145 G C 0.054 175.037 174.900 0.138 0.000 1.170 145 G CA -0.339 44.819 45.100 0.098 0.000 0.769 145 G HN 0.128 nan 8.290 nan 0.000 0.546 146 N N 0.567 119.384 118.700 0.195 0.000 2.372 146 N HA 0.487 5.263 4.740 0.060 0.000 0.291 146 N C -1.121 174.531 175.510 0.237 0.000 1.024 146 N CA -0.329 52.853 53.050 0.220 0.000 0.873 146 N CB 2.432 41.092 38.487 0.288 0.000 1.206 146 N HN -0.032 nan 8.380 nan 0.000 0.486 147 L N 0.996 122.351 121.223 0.221 0.000 2.334 147 L HA 0.584 4.960 4.340 0.060 0.000 0.276 147 L C -0.305 176.687 176.870 0.204 0.000 1.014 147 L CA -0.869 54.132 54.840 0.267 0.000 0.815 147 L CB 2.025 44.197 42.059 0.189 0.000 1.268 147 L HN 0.490 nan 8.230 nan 0.000 0.428 148 C N 2.278 121.659 119.300 0.136 0.000 2.482 148 C HA 0.543 5.039 4.460 0.060 0.000 0.317 148 C C 0.900 175.772 174.990 -0.197 0.000 1.197 148 C CA -0.494 58.457 59.018 -0.111 0.000 1.432 148 C CB 1.768 29.330 27.740 -0.297 0.000 2.062 148 C HN 0.981 nan 8.230 nan 0.000 0.471 149 R N 2.387 122.824 120.500 -0.105 0.000 2.282 149 R HA 0.279 4.654 4.340 0.060 0.000 0.195 149 R C 1.418 177.653 176.300 -0.108 0.000 0.909 149 R CA 1.336 57.389 56.100 -0.078 0.000 1.039 149 R CB -0.759 29.526 30.300 -0.026 0.000 1.015 149 R HN 0.870 nan 8.270 nan 0.000 0.513 150 C N -1.074 118.148 119.300 -0.130 0.000 2.564 150 C HA 0.108 4.604 4.460 0.060 0.000 0.281 150 C C 2.383 177.290 174.990 -0.138 0.000 1.314 150 C CA 1.106 60.060 59.018 -0.107 0.000 1.706 150 C CB -0.329 27.367 27.740 -0.073 0.000 2.109 150 C HN 0.655 nan 8.230 nan 0.000 0.502 151 T N -2.250 112.177 114.554 -0.213 0.000 3.009 151 T HA 0.291 4.677 4.350 0.060 0.000 0.258 151 T C 1.661 176.257 174.700 -0.173 0.000 1.063 151 T CA 1.487 63.479 62.100 -0.180 0.000 1.139 151 T CB -0.307 68.449 68.868 -0.186 0.000 0.890 151 T HN 0.976 nan 8.240 nan 0.000 0.471 152 G N 0.604 109.241 108.800 -0.273 0.000 2.159 152 G HA2 -0.345 3.650 3.960 0.060 0.000 0.256 152 G HA3 -0.345 3.650 3.960 0.060 0.000 0.256 152 G C 0.618 175.544 174.900 0.044 0.000 0.977 152 G CA 0.475 45.509 45.100 -0.110 0.000 0.652 152 G HN 0.664 nan 8.290 nan 0.000 0.531 153 Y N -2.738 117.547 120.300 -0.026 0.000 3.299 153 Y HA -0.374 4.189 4.550 0.021 0.000 0.448 153 Y C 2.287 178.160 175.900 -0.045 0.000 1.224 153 Y CA 2.290 60.363 58.100 -0.044 0.000 2.431 153 Y CB -1.479 36.967 38.460 -0.023 0.000 0.866 153 Y HN 0.448 nan 8.280 nan 0.000 0.499 154 R N 1.102 121.676 120.500 0.123 0.000 2.113 154 R HA -0.177 4.199 4.340 0.060 0.000 0.244 154 R C -1.085 175.228 176.300 0.023 0.000 1.142 154 R CA 2.745 58.885 56.100 0.068 0.000 0.953 154 R CB -1.418 28.913 30.300 0.052 0.000 0.860 154 R HN 0.380 nan 8.270 nan 0.000 0.438 155 P HA -0.046 nan 4.420 nan 0.000 0.219 155 P C 1.524 178.759 177.300 -0.108 0.000 1.150 155 P CA 1.119 64.198 63.100 -0.036 0.000 0.814 155 P CB -0.135 31.553 31.700 -0.021 0.000 0.787 156 I N -0.915 119.572 120.570 -0.138 0.000 2.133 156 I HA -0.214 3.991 4.170 0.060 0.000 0.238 156 I C 2.490 178.467 176.117 -0.234 0.000 1.074 156 I CA 1.302 62.423 61.300 -0.298 0.000 1.342 156 I CB -0.898 36.946 38.000 -0.260 0.000 1.053 156 I HN -0.175 nan 8.210 nan 0.000 0.404 157 L N 0.102 121.304 121.223 -0.035 0.000 2.081 157 L HA -0.296 4.080 4.340 0.060 0.000 0.212 157 L C 2.707 179.635 176.870 0.096 0.000 1.080 157 L CA 1.535 56.437 54.840 0.103 0.000 0.754 157 L CB -0.583 41.546 42.059 0.117 0.000 0.893 157 L HN 0.417 nan 8.230 nan 0.000 0.433 158 Q N -0.313 119.503 119.800 0.027 0.000 2.046 158 Q HA -0.161 4.215 4.340 0.060 0.000 0.200 158 Q C 2.208 178.207 176.000 -0.002 0.000 0.975 158 Q CA 1.587 57.402 55.803 0.021 0.000 0.836 158 Q CB -0.245 28.496 28.738 0.004 0.000 0.896 158 Q HN 0.551 nan 8.270 nan 0.000 0.428 159 G N 0.060 108.807 108.800 -0.088 0.000 2.476 159 G HA2 -0.254 3.741 3.960 0.060 0.000 0.218 159 G HA3 -0.254 3.741 3.960 0.060 0.000 0.218 159 G C 0.947 175.852 174.900 0.008 0.000 1.164 159 G CA 0.776 45.792 45.100 -0.141 0.000 0.768 159 G HN 0.313 nan 8.290 nan 0.000 0.560 160 F N 0.562 120.601 119.950 0.148 0.000 2.558 160 F HA 0.225 4.785 4.527 0.056 0.000 0.298 160 F C 2.475 178.441 175.800 0.277 0.000 1.119 160 F CA 0.078 58.268 58.000 0.316 0.000 1.451 160 F CB -0.318 38.904 39.000 0.370 0.000 1.091 160 F HN 0.095 nan 8.300 nan 0.000 0.563 161 R N 0.073 120.761 120.500 0.314 0.000 2.152 161 R HA -0.166 4.210 4.340 0.060 0.000 0.232 161 R C 2.067 178.442 176.300 0.125 0.000 1.117 161 R CA 1.606 57.830 56.100 0.207 0.000 0.981 161 R CB -0.646 29.732 30.300 0.131 0.000 0.870 161 R HN 0.201 nan 8.270 nan 0.000 0.451 162 T N -0.480 114.088 114.554 0.023 0.000 3.052 162 T HA -0.113 4.273 4.350 0.060 0.000 0.270 162 T C 0.907 175.487 174.700 -0.200 0.000 1.147 162 T CA 0.988 63.009 62.100 -0.132 0.000 1.089 162 T CB -0.315 68.400 68.868 -0.256 0.000 0.875 162 T HN 0.360 nan 8.240 nan 0.000 0.541 163 F N 0.809 120.830 119.950 0.118 0.000 2.727 163 F HA 0.518 5.080 4.527 0.058 0.000 0.302 163 F C 1.504 177.339 175.800 0.057 0.000 1.097 163 F CA -0.519 57.532 58.000 0.085 0.000 1.330 163 F CB 0.013 39.065 39.000 0.087 0.000 1.084 163 F HN 0.194 nan 8.300 nan 0.000 0.578 164 A N 0.112 123.052 122.820 0.200 0.000 2.275 164 A HA 0.697 5.052 4.320 0.060 0.000 0.282 164 A C 0.157 177.792 177.584 0.085 0.000 1.275 164 A CA -0.302 51.812 52.037 0.128 0.000 0.842 164 A CB 0.371 19.437 19.000 0.110 0.000 1.280 164 A HN 0.132 nan 8.150 nan 0.000 0.508 165 K N 0.000 120.437 120.400 0.062 0.000 2.780 165 K HA 0.000 4.356 4.320 0.060 0.000 0.191 165 K CA 0.000 56.313 56.287 0.043 0.000 0.838 165 K CB 0.000 32.521 32.500 0.034 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543