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 2wwo_1_B DATA FIRST_RESID 5 DATA SEQUENCE DKASMTVKIN ESLPQGNGKA LGTVTVTETA YGLLFTPHLT GLAPGIHGFH DATA SEQUENCE LHEKPScAPG MKDGKAVPAL AAGGHLDPNK TGVHLGPYND KGHLGDLPGL DATA SEQUENCE VVNADGTATY PVLAPRLKSL SEVKQHALMI HAGGDNYSDH PMPLGGGGAR DATA SEQUENCE MAcGVIE 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.293 176.300 -0.012 0.000 2.045 5 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 5 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 6 K N 1.080 121.472 120.400 -0.012 0.000 2.295 6 K HA 0.621 4.940 4.320 -0.000 0.000 0.270 6 K C 0.086 176.675 176.600 -0.020 0.000 1.011 6 K CA -0.479 55.798 56.287 -0.016 0.000 0.953 6 K CB 1.044 33.535 32.500 -0.014 0.000 0.956 6 K HN 0.403 nan 8.250 nan 0.000 0.477 7 A N 2.245 125.050 122.820 -0.026 0.000 2.805 7 A HA 0.154 4.474 4.320 -0.000 0.000 0.301 7 A C -0.181 177.380 177.584 -0.038 0.000 1.557 7 A CA 0.131 52.150 52.037 -0.030 0.000 1.254 7 A CB -0.069 18.912 19.000 -0.032 0.000 1.114 7 A HN 0.447 nan 8.150 nan 0.000 0.553 8 S N 2.041 117.722 115.700 -0.032 0.000 2.569 8 S HA 0.872 5.342 4.470 -0.000 0.000 0.280 8 S C -0.529 174.054 174.600 -0.028 0.000 1.111 8 S CA -0.616 57.562 58.200 -0.037 0.000 0.887 8 S CB 1.004 64.189 63.200 -0.024 0.000 1.095 8 S HN 1.018 nan 8.310 nan 0.000 0.476 9 M N 1.492 121.073 119.600 -0.032 0.000 2.644 9 M HA 0.676 5.156 4.480 -0.000 0.000 0.273 9 M C -1.010 175.291 176.300 0.001 0.000 1.253 9 M CA -0.736 54.555 55.300 -0.015 0.000 0.852 9 M CB 1.679 34.270 32.600 -0.015 0.000 1.708 9 M HN 0.566 nan 8.290 nan 0.000 0.471 10 T N -0.365 114.200 114.554 0.018 0.000 2.932 10 T HA 0.847 5.197 4.350 -0.000 0.000 0.289 10 T C -0.811 173.921 174.700 0.053 0.000 1.039 10 T CA -0.735 61.391 62.100 0.044 0.000 1.024 10 T CB 1.887 70.780 68.868 0.042 0.000 1.090 10 T HN 0.681 nan 8.240 nan 0.000 0.496 11 V N 1.401 121.363 119.914 0.081 0.000 2.569 11 V HA 0.523 4.643 4.120 -0.000 0.000 0.301 11 V C -0.246 175.898 176.094 0.083 0.000 1.044 11 V CA -1.146 61.203 62.300 0.083 0.000 0.874 11 V CB 1.679 33.570 31.823 0.113 0.000 1.002 11 V HN 0.944 nan 8.190 nan 0.000 0.424 12 K N 4.235 124.670 120.400 0.059 0.000 2.368 12 K HA 0.411 4.731 4.320 -0.000 0.000 0.282 12 K C -0.642 175.989 176.600 0.052 0.000 1.035 12 K CA -0.031 56.286 56.287 0.049 0.000 0.973 12 K CB 0.292 32.811 32.500 0.031 0.000 0.957 12 K HN 0.489 nan 8.250 nan 0.000 0.474 13 I N 4.448 125.048 120.570 0.050 0.000 2.378 13 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 13 I C -0.322 175.805 176.117 0.017 0.000 0.992 13 I CA -0.671 60.653 61.300 0.040 0.000 1.154 13 I CB 1.380 39.409 38.000 0.048 0.000 1.315 13 I HN 0.594 nan 8.210 nan 0.000 0.448 14 N N 4.717 123.421 118.700 0.006 0.000 2.319 14 N HA 0.261 5.001 4.740 -0.000 0.000 0.305 14 N C -0.297 175.203 175.510 -0.017 0.000 1.103 14 N CA -0.686 52.361 53.050 -0.004 0.000 0.815 14 N CB 1.919 40.404 38.487 -0.003 0.000 1.288 14 N HN 0.489 nan 8.380 nan 0.000 0.493 15 E N 0.208 120.396 120.200 -0.020 0.000 2.534 15 E HA -0.016 4.334 4.350 -0.000 0.000 0.264 15 E C -0.490 176.094 176.600 -0.027 0.000 0.981 15 E CA 0.666 57.050 56.400 -0.026 0.000 0.948 15 E CB 0.468 30.156 29.700 -0.020 0.000 0.934 15 E HN 0.330 nan 8.360 nan 0.000 0.459 16 S N 3.982 119.661 115.700 -0.035 0.000 2.423 16 S HA 0.317 4.787 4.470 -0.000 0.000 0.317 16 S C -0.310 174.275 174.600 -0.024 0.000 1.065 16 S CA -0.588 57.591 58.200 -0.035 0.000 1.111 16 S CB 0.193 63.359 63.200 -0.056 0.000 0.968 16 S HN 0.309 nan 8.310 nan 0.000 0.474 17 L N 3.858 125.070 121.223 -0.018 0.000 2.332 17 L HA 0.444 4.784 4.340 -0.000 0.000 0.269 17 L C -1.680 175.184 176.870 -0.009 0.000 1.016 17 L CA -2.676 52.157 54.840 -0.011 0.000 0.809 17 L CB 0.989 43.043 42.059 -0.008 0.000 1.280 17 L HN 0.265 nan 8.230 nan 0.000 0.447 18 P HA -0.173 nan 4.420 nan 0.000 0.219 18 P C 0.871 178.169 177.300 -0.003 0.000 1.146 18 P CA 0.997 64.095 63.100 -0.003 0.000 0.808 18 P CB 0.154 31.854 31.700 -0.001 0.000 0.779 19 Q N -1.349 118.449 119.800 -0.004 0.000 2.384 19 Q HA 0.278 4.618 4.340 -0.000 0.000 0.207 19 Q C 0.942 176.940 176.000 -0.004 0.000 0.904 19 Q CA 1.148 56.949 55.803 -0.003 0.000 0.933 19 Q CB 0.326 29.062 28.738 -0.002 0.000 1.077 19 Q HN 0.168 nan 8.270 nan 0.000 0.522 20 G N 0.931 109.727 108.800 -0.006 0.000 2.439 20 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.186 20 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.186 20 G C -1.443 173.452 174.900 -0.009 0.000 1.260 20 G CA -0.763 44.333 45.100 -0.007 0.000 1.020 20 G HN 0.121 nan 8.290 nan 0.000 0.470 21 N N 1.210 119.905 118.700 -0.008 0.000 2.514 21 N HA 0.529 5.269 4.740 -0.000 0.000 0.277 21 N C 0.704 176.209 175.510 -0.008 0.000 1.126 21 N CA 0.634 53.678 53.050 -0.009 0.000 0.978 21 N CB 1.456 39.939 38.487 -0.006 0.000 1.106 21 N HN 0.902 nan 8.380 nan 0.000 0.461 22 G N 1.005 109.799 108.800 -0.010 0.000 2.695 22 G HA2 0.251 4.211 3.960 -0.000 0.000 0.213 22 G HA3 0.251 4.211 3.960 -0.000 0.000 0.213 22 G C -0.293 174.602 174.900 -0.007 0.000 1.406 22 G CA -0.452 44.643 45.100 -0.008 0.000 1.049 22 G HN 0.426 nan 8.290 nan 0.000 0.573 23 K N 0.029 120.424 120.400 -0.007 0.000 2.440 23 K HA 0.397 4.717 4.320 -0.000 0.000 0.270 23 K C 0.403 177.000 176.600 -0.005 0.000 0.980 23 K CA 0.177 56.461 56.287 -0.005 0.000 0.953 23 K CB 0.617 33.114 32.500 -0.006 0.000 0.925 23 K HN 0.486 nan 8.250 nan 0.000 0.497 24 A N 3.040 125.859 122.820 -0.001 0.000 2.492 24 A HA 0.109 4.429 4.320 -0.000 0.000 0.254 24 A C 0.563 178.148 177.584 0.001 0.000 1.091 24 A CA -0.153 51.885 52.037 0.002 0.000 0.768 24 A CB -0.232 18.771 19.000 0.005 0.000 1.028 24 A HN 0.774 nan 8.150 nan 0.000 0.498 25 L N 2.621 123.845 121.223 0.001 0.000 2.640 25 L HA 0.380 4.720 4.340 -0.000 0.000 0.230 25 L C 1.283 178.159 176.870 0.011 0.000 1.123 25 L CA 0.674 55.513 54.840 -0.003 0.000 0.900 25 L CB -0.596 41.451 42.059 -0.020 0.000 1.146 25 L HN 1.130 nan 8.230 nan 0.000 0.484 26 G N 0.328 109.142 108.800 0.024 0.000 2.341 26 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.196 26 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.196 26 G C -0.386 174.551 174.900 0.062 0.000 1.231 26 G CA -0.260 44.867 45.100 0.044 0.000 1.155 26 G HN 0.149 nan 8.290 nan 0.000 0.529 27 T N -3.258 111.357 114.554 0.102 0.000 2.864 27 T HA 0.795 5.145 4.350 -0.000 0.000 0.289 27 T C -1.064 173.741 174.700 0.174 0.000 1.082 27 T CA -0.181 61.994 62.100 0.124 0.000 1.009 27 T CB 2.072 71.007 68.868 0.110 0.000 1.234 27 T HN 1.619 nan 8.240 nan 0.000 0.526 28 V N 1.225 121.251 119.914 0.186 0.000 2.577 28 V HA 0.542 4.662 4.120 -0.000 0.000 0.303 28 V C -0.061 176.152 176.094 0.199 0.000 1.042 28 V CA -0.746 61.686 62.300 0.220 0.000 0.872 28 V CB 2.095 34.107 31.823 0.316 0.000 0.998 28 V HN 1.170 nan 8.190 nan 0.000 0.423 29 T N 4.199 118.866 114.554 0.187 0.000 2.845 29 T HA 0.563 4.913 4.350 -0.000 0.000 0.288 29 T C -0.300 174.397 174.700 -0.005 0.000 0.980 29 T CA -0.297 61.867 62.100 0.107 0.000 1.071 29 T CB 1.432 70.385 68.868 0.141 0.000 0.941 29 T HN 0.383 nan 8.240 nan 0.000 0.487 30 V N 3.929 123.780 119.914 -0.105 0.000 2.407 30 V HA 0.492 4.612 4.120 -0.000 0.000 0.291 30 V C 0.016 175.972 176.094 -0.229 0.000 1.018 30 V CA -0.700 61.397 62.300 -0.337 0.000 0.842 30 V CB 1.610 33.189 31.823 -0.405 0.000 0.996 30 V HN 0.991 nan 8.190 nan 0.000 0.426 31 T N 3.811 118.229 114.554 -0.226 0.000 2.861 31 T HA 0.403 4.753 4.350 -0.000 0.000 0.287 31 T C -0.397 174.236 174.700 -0.110 0.000 1.003 31 T CA -0.636 61.392 62.100 -0.121 0.000 0.977 31 T CB 1.710 70.540 68.868 -0.063 0.000 0.996 31 T HN 0.681 nan 8.240 nan 0.000 0.448 32 E N 2.371 122.524 120.200 -0.078 0.000 2.324 32 E HA 0.383 4.733 4.350 -0.000 0.000 0.271 32 E C 0.434 177.011 176.600 -0.038 0.000 1.028 32 E CA -0.303 56.062 56.400 -0.058 0.000 0.890 32 E CB 0.691 30.361 29.700 -0.050 0.000 1.004 32 E HN 0.690 nan 8.360 nan 0.000 0.431 33 T N -1.180 113.359 114.554 -0.025 0.000 2.910 33 T HA 0.503 4.853 4.350 -0.000 0.000 0.287 33 T C 0.915 175.561 174.700 -0.089 0.000 1.050 33 T CA -0.412 61.679 62.100 -0.016 0.000 1.011 33 T CB 1.601 70.509 68.868 0.067 0.000 1.195 33 T HN 0.319 nan 8.240 nan 0.000 0.540 34 A N -0.350 122.349 122.820 -0.201 0.000 2.186 34 A HA 0.084 4.404 4.320 -0.000 0.000 0.219 34 A C 0.993 178.157 177.584 -0.699 0.000 1.159 34 A CA 0.919 52.669 52.037 -0.478 0.000 0.680 34 A CB -1.108 17.495 19.000 -0.662 0.000 0.787 34 A HN 0.855 nan 8.150 nan 0.000 0.467 35 Y N -1.340 118.965 120.300 0.008 0.000 2.612 35 Y HA 0.451 5.001 4.550 -0.000 0.000 0.250 35 Y C 1.274 177.191 175.900 0.028 0.000 1.175 35 Y CA 0.131 58.241 58.100 0.017 0.000 1.205 35 Y CB 0.425 38.897 38.460 0.019 0.000 1.201 35 Y HN 0.474 nan 8.280 nan 0.000 0.532 36 G N 0.314 109.166 108.800 0.086 0.000 2.422 36 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.607 36 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.607 36 G C -1.299 173.636 174.900 0.058 0.000 1.270 36 G CA -1.222 43.923 45.100 0.076 0.000 0.992 36 G HN 0.008 nan 8.290 nan 0.000 0.499 37 L N 0.302 121.558 121.223 0.055 0.000 2.361 37 L HA 0.480 4.820 4.340 -0.000 0.000 0.278 37 L C 0.316 177.189 176.870 0.005 0.000 1.113 37 L CA -0.603 54.213 54.840 -0.040 0.000 0.849 37 L CB 1.034 43.026 42.059 -0.110 0.000 1.155 37 L HN 0.545 nan 8.230 nan 0.000 0.452 38 L N 4.697 125.874 121.223 -0.076 0.000 2.264 38 L HA 0.407 4.747 4.340 -0.000 0.000 0.289 38 L C -0.769 176.044 176.870 -0.095 0.000 1.044 38 L CA 0.253 55.102 54.840 0.015 0.000 0.807 38 L CB 0.672 42.740 42.059 0.015 0.000 1.192 38 L HN 0.177 nan 8.230 nan 0.000 0.425 39 F N 3.474 123.471 119.950 0.078 0.000 2.335 39 F HA 0.354 4.880 4.527 -0.000 0.000 0.365 39 F C 0.670 176.515 175.800 0.074 0.000 1.122 39 F CA -0.340 57.732 58.000 0.120 0.000 1.151 39 F CB 0.802 39.949 39.000 0.246 0.000 1.282 39 F HN 0.376 nan 8.300 nan 0.000 0.513 40 T N 5.810 120.435 114.554 0.119 0.000 2.762 40 T HA 0.285 4.635 4.350 -0.000 0.000 0.303 40 T C -2.481 172.151 174.700 -0.112 0.000 0.977 40 T CA -1.586 60.503 62.100 -0.018 0.000 0.961 40 T CB 0.635 69.473 68.868 -0.049 0.000 0.944 40 T HN 0.136 nan 8.240 nan 0.000 0.481 41 P HA 0.254 nan 4.420 nan 0.000 0.274 41 P C -0.431 176.610 177.300 -0.433 0.000 1.231 41 P CA -0.482 62.524 63.100 -0.156 0.000 0.790 41 P CB 0.601 32.225 31.700 -0.126 0.000 0.951 42 H N 1.590 120.680 119.070 0.034 0.000 2.597 42 H HA 0.344 4.900 4.556 -0.000 0.000 0.225 42 H C -0.414 174.919 175.328 0.008 0.000 1.422 42 H CA -0.116 55.944 56.048 0.021 0.000 1.335 42 H CB -0.035 29.742 29.762 0.024 0.000 1.783 42 H HN 0.245 nan 8.280 nan 0.000 0.513 43 L N 1.000 122.253 121.223 0.051 0.000 2.313 43 L HA 0.603 4.943 4.340 -0.000 0.000 0.268 43 L C 0.744 177.616 176.870 0.002 0.000 1.010 43 L CA -0.801 54.048 54.840 0.015 0.000 0.814 43 L CB 2.170 44.206 42.059 -0.038 0.000 1.304 43 L HN 0.283 nan 8.230 nan 0.000 0.441 44 T N -3.332 111.217 114.554 -0.008 0.000 2.865 44 T HA 0.622 4.972 4.350 -0.000 0.000 0.294 44 T C 0.508 175.192 174.700 -0.027 0.000 1.119 44 T CA -0.143 61.950 62.100 -0.011 0.000 1.007 44 T CB 1.708 70.577 68.868 0.003 0.000 1.225 44 T HN 1.026 nan 8.240 nan 0.000 0.515 45 G N 0.248 109.034 108.800 -0.024 0.000 2.143 45 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.248 45 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.248 45 G C -0.164 174.710 174.900 -0.044 0.000 0.991 45 G CA 0.386 45.470 45.100 -0.027 0.000 0.689 45 G HN 0.885 nan 8.290 nan 0.000 0.522 46 L N 0.186 121.372 121.223 -0.062 0.000 2.344 46 L HA 0.765 5.105 4.340 -0.000 0.000 0.272 46 L C 1.090 177.948 176.870 -0.019 0.000 1.035 46 L CA -0.705 54.073 54.840 -0.104 0.000 0.807 46 L CB 1.661 43.585 42.059 -0.226 0.000 1.237 46 L HN 0.258 nan 8.230 nan 0.000 0.442 47 A N 3.213 126.063 122.820 0.049 0.000 2.492 47 A HA 0.387 4.707 4.320 -0.000 0.000 0.254 47 A C -2.282 175.433 177.584 0.217 0.000 1.091 47 A CA -0.973 51.150 52.037 0.143 0.000 0.768 47 A CB -0.680 18.434 19.000 0.190 0.000 1.028 47 A HN 0.377 nan 8.150 nan 0.000 0.498 48 P HA 0.380 nan 4.420 nan 0.000 0.266 48 P C 0.824 178.151 177.300 0.045 0.000 1.193 48 P CA 1.551 64.690 63.100 0.065 0.000 0.770 48 P CB 0.681 32.394 31.700 0.022 0.000 0.836 49 G N 1.372 110.183 108.800 0.018 0.000 2.318 49 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.367 49 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.367 49 G C -1.538 173.332 174.900 -0.050 0.000 1.260 49 G CA -0.796 44.271 45.100 -0.055 0.000 1.055 49 G HN 0.458 nan 8.290 nan 0.000 0.484 50 I N 1.624 122.107 120.570 -0.145 0.000 2.378 50 I HA 0.442 4.612 4.170 -0.000 0.000 0.291 50 I C -0.187 175.819 176.117 -0.186 0.000 0.992 50 I CA -0.740 60.506 61.300 -0.091 0.000 1.154 50 I CB 1.711 39.666 38.000 -0.076 0.000 1.315 50 I HN 0.420 nan 8.210 nan 0.000 0.448 51 H N 4.032 123.084 119.070 -0.030 0.000 2.492 51 H HA 0.312 4.868 4.556 -0.000 0.000 0.345 51 H C 0.233 175.584 175.328 0.038 0.000 1.136 51 H CA -0.730 55.319 56.048 0.001 0.000 1.202 51 H CB 2.146 31.892 29.762 -0.027 0.000 1.524 51 H HN 0.770 nan 8.280 nan 0.000 0.506 52 G N 1.814 110.724 108.800 0.183 0.000 2.265 52 G HA2 0.087 4.047 3.960 -0.000 0.000 0.240 52 G HA3 0.087 4.047 3.960 -0.000 0.000 0.240 52 G C -0.913 173.973 174.900 -0.023 0.000 1.270 52 G CA 0.226 45.375 45.100 0.082 0.000 0.901 52 G HN 0.362 nan 8.290 nan 0.000 0.507 53 F N 3.379 122.988 119.950 -0.569 0.000 2.828 53 F HA 0.453 4.979 4.527 -0.000 0.000 0.355 53 F C -0.498 175.039 175.800 -0.438 0.000 1.200 53 F CA -1.340 56.439 58.000 -0.369 0.000 1.062 53 F CB 0.906 39.807 39.000 -0.165 0.000 1.351 53 F HN 0.638 nan 8.300 nan 0.000 0.504 54 H N 4.491 123.526 119.070 -0.059 0.000 2.851 54 H HA 0.566 5.122 4.556 -0.000 0.000 0.372 54 H C -1.045 174.175 175.328 -0.179 0.000 1.158 54 H CA -1.212 54.688 56.048 -0.247 0.000 1.159 54 H CB 2.192 31.706 29.762 -0.414 0.000 1.757 54 H HN 0.384 nan 8.280 nan 0.000 0.546 55 L N 3.490 124.629 121.223 -0.140 0.000 2.313 55 L HA 0.207 4.547 4.340 -0.000 0.000 0.282 55 L C 0.242 177.121 176.870 0.014 0.000 1.092 55 L CA -0.108 54.708 54.840 -0.039 0.000 0.831 55 L CB 0.048 42.042 42.059 -0.109 0.000 1.159 55 L HN 0.543 nan 8.230 nan 0.000 0.442 56 H N 2.302 121.399 119.070 0.045 0.000 2.496 56 H HA 0.161 4.718 4.556 0.001 0.000 0.342 56 H C 0.327 175.724 175.328 0.114 0.000 1.170 56 H CA -0.688 55.422 56.048 0.103 0.000 1.274 56 H CB 1.886 31.735 29.762 0.145 0.000 1.538 56 H HN 0.650 nan 8.280 nan 0.000 0.542 57 E N 1.517 121.835 120.200 0.198 0.000 2.033 57 E HA -0.127 4.223 4.350 -0.000 0.000 0.199 57 E C -0.061 176.738 176.600 0.332 0.000 1.011 57 E CA 1.104 57.641 56.400 0.227 0.000 0.815 57 E CB 0.140 29.913 29.700 0.122 0.000 0.755 57 E HN 0.402 nan 8.360 nan 0.000 0.451 58 K N 1.535 122.052 120.400 0.196 0.000 2.143 58 K HA 0.189 4.509 4.320 -0.000 0.000 0.272 58 K C -2.407 174.241 176.600 0.079 0.000 1.001 58 K CA -1.894 54.460 56.287 0.111 0.000 0.915 58 K CB 0.918 33.463 32.500 0.074 0.000 1.047 58 K HN -0.117 nan 8.250 nan 0.000 0.458 59 P HA 0.013 nan 4.420 nan 0.000 0.238 59 P C -0.731 176.574 177.300 0.009 0.000 1.714 59 P CA 0.333 63.429 63.100 -0.006 0.000 0.908 59 P CB 0.056 31.726 31.700 -0.049 0.000 1.893 60 S N -0.659 115.055 115.700 0.023 0.000 2.541 60 S HA 0.387 4.857 4.470 -0.000 0.000 0.271 60 S C 0.134 174.737 174.600 0.006 0.000 1.133 60 S CA -0.462 57.746 58.200 0.012 0.000 0.876 60 S CB 0.799 64.006 63.200 0.011 0.000 1.105 60 S HN 0.129 nan 8.310 nan 0.000 0.470 61 c N 3.184 121.781 118.600 -0.004 0.000 3.243 61 c HA 0.657 5.227 4.570 -0.000 0.000 0.286 61 c C 1.326 175.404 174.090 -0.020 0.000 1.373 61 c CA 0.078 56.395 56.329 -0.020 0.000 1.749 61 c CB -1.319 41.180 42.510 -0.020 0.000 2.313 61 c HN 0.922 nan 8.230 nan 0.000 0.644 62 A N 2.610 125.424 122.820 -0.010 0.000 2.466 62 A HA 0.493 4.813 4.320 -0.000 0.000 0.238 62 A C -2.254 175.324 177.584 -0.010 0.000 1.074 62 A CA -0.255 51.777 52.037 -0.008 0.000 0.774 62 A CB -0.189 18.809 19.000 -0.003 0.000 1.015 62 A HN 0.272 nan 8.150 nan 0.000 0.498 63 P HA 0.483 nan 4.420 nan 0.000 0.274 63 P C 0.252 177.551 177.300 -0.001 0.000 1.256 63 P CA 0.060 63.156 63.100 -0.007 0.000 0.795 63 P CB 0.891 32.588 31.700 -0.005 0.000 1.038 64 G N -0.177 108.623 108.800 0.002 0.000 2.798 64 G HA2 0.649 4.609 3.960 -0.000 0.000 0.286 64 G HA3 0.649 4.609 3.960 -0.000 0.000 0.286 64 G C -1.408 173.495 174.900 0.006 0.000 1.389 64 G CA -0.643 44.460 45.100 0.005 0.000 0.894 64 G HN 0.233 nan 8.290 nan 0.000 0.488 65 M N 0.717 120.321 119.600 0.007 0.000 2.268 65 M HA 0.504 4.984 4.480 -0.000 0.000 0.344 65 M C -0.521 175.783 176.300 0.007 0.000 1.106 65 M CA -0.690 54.614 55.300 0.006 0.000 1.010 65 M CB 1.269 33.872 32.600 0.005 0.000 1.649 65 M HN 0.605 nan 8.290 nan 0.000 0.443 66 K N 3.053 123.458 120.400 0.007 0.000 2.637 66 K HA 0.278 4.598 4.320 -0.000 0.000 0.248 66 K C -1.076 175.528 176.600 0.006 0.000 0.971 66 K CA -0.147 56.145 56.287 0.007 0.000 0.858 66 K CB 0.870 33.375 32.500 0.010 0.000 1.170 66 K HN 0.710 nan 8.250 nan 0.000 0.443 67 D N 3.669 124.072 120.400 0.005 0.000 2.746 67 D HA -0.181 4.459 4.640 -0.000 0.000 0.236 67 D C 0.645 176.947 176.300 0.004 0.000 1.129 67 D CA 1.680 55.682 54.000 0.004 0.000 0.691 67 D CB -1.256 39.546 40.800 0.004 0.000 1.077 67 D HN 1.127 nan 8.370 nan 0.000 0.432 68 G N -1.536 107.266 108.800 0.004 0.000 2.184 68 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.264 68 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.264 68 G C 0.379 175.281 174.900 0.004 0.000 0.975 68 G CA 0.890 45.992 45.100 0.003 0.000 0.642 68 G HN 0.536 nan 8.290 nan 0.000 0.536 69 K N -0.333 120.070 120.400 0.004 0.000 2.156 69 K HA 0.840 5.160 4.320 -0.000 0.000 0.254 69 K C 0.437 177.040 176.600 0.005 0.000 0.950 69 K CA -0.077 56.213 56.287 0.005 0.000 0.849 69 K CB 1.850 34.353 32.500 0.005 0.000 1.100 69 K HN 1.482 nan 8.250 nan 0.000 0.434 70 A N 1.420 124.243 122.820 0.004 0.000 2.451 70 A HA 0.435 4.755 4.320 -0.000 0.000 0.266 70 A C -0.146 177.440 177.584 0.004 0.000 1.119 70 A CA -0.333 51.706 52.037 0.003 0.000 0.786 70 A CB -0.115 18.887 19.000 0.002 0.000 1.061 70 A HN 0.527 nan 8.150 nan 0.000 0.503 71 V N 6.368 126.285 119.914 0.005 0.000 2.350 71 V HA 0.270 4.390 4.120 -0.000 0.000 0.285 71 V C -2.351 173.743 176.094 -0.000 0.000 1.014 71 V CA -1.748 60.556 62.300 0.006 0.000 0.831 71 V CB 1.418 33.248 31.823 0.012 0.000 1.000 71 V HN 0.743 nan 8.190 nan 0.000 0.433 72 P HA 0.092 nan 4.420 nan 0.000 0.262 72 P C 0.698 177.978 177.300 -0.033 0.000 1.182 72 P CA 1.000 64.089 63.100 -0.018 0.000 0.761 72 P CB 0.625 32.313 31.700 -0.020 0.000 0.795 73 A N 2.428 125.225 122.820 -0.039 0.000 2.829 73 A HA -0.245 4.075 4.320 -0.000 0.000 0.267 73 A C 1.234 178.788 177.584 -0.050 0.000 1.370 73 A CA 1.080 53.082 52.037 -0.060 0.000 0.900 73 A CB -2.482 16.451 19.000 -0.111 0.000 1.044 73 A HN 0.555 nan 8.150 nan 0.000 0.691 74 L N -0.890 120.322 121.223 -0.019 0.000 2.265 74 L HA 0.165 4.505 4.340 -0.000 0.000 0.215 74 L C 2.434 179.313 176.870 0.016 0.000 1.117 74 L CA 2.725 57.568 54.840 0.004 0.000 0.782 74 L CB -0.623 41.443 42.059 0.012 0.000 0.914 74 L HN 0.901 nan 8.230 nan 0.000 0.441 75 A N -0.927 121.898 122.820 0.008 0.000 2.209 75 A HA 0.147 4.466 4.320 -0.000 0.000 0.212 75 A C 2.304 179.907 177.584 0.032 0.000 1.158 75 A CA 0.993 53.041 52.037 0.018 0.000 0.742 75 A CB -0.805 18.201 19.000 0.010 0.000 0.790 75 A HN 0.505 nan 8.150 nan 0.000 0.472 76 A N -1.060 121.778 122.820 0.030 0.000 2.119 76 A HA 0.422 4.742 4.320 -0.000 0.000 0.216 76 A C 1.727 179.397 177.584 0.144 0.000 1.152 76 A CA 1.401 53.479 52.037 0.068 0.000 0.708 76 A CB -0.973 18.027 19.000 -0.001 0.000 0.805 76 A HN 1.990 nan 8.150 nan 0.000 0.460 77 G N -1.826 107.050 108.800 0.126 0.000 2.598 77 G HA2 0.153 4.113 3.960 -0.000 0.000 0.244 77 G HA3 0.153 4.113 3.960 -0.000 0.000 0.244 77 G C 0.625 175.662 174.900 0.228 0.000 1.302 77 G CA -0.173 45.005 45.100 0.131 0.000 0.903 77 G HN 1.389 nan 8.290 nan 0.000 0.575 78 G N -1.922 106.929 108.800 0.085 0.000 2.509 78 G HA2 0.566 4.526 3.960 -0.000 0.000 0.269 78 G HA3 0.566 4.526 3.960 -0.000 0.000 0.269 78 G C 0.010 174.784 174.900 -0.210 0.000 1.416 78 G CA 0.001 45.055 45.100 -0.077 0.000 1.052 78 G HN 0.908 nan 8.290 nan 0.000 0.542 79 H N -0.992 117.736 119.070 -0.571 0.000 2.652 79 H HA 0.162 4.718 4.556 -0.000 0.000 0.349 79 H C 0.158 175.239 175.328 -0.411 0.000 1.099 79 H CA -1.008 54.650 56.048 -0.650 0.000 1.417 79 H CB 1.652 30.935 29.762 -0.798 0.000 1.457 79 H HN 0.238 nan 8.280 nan 0.000 0.568 80 L N 3.084 124.201 121.223 -0.176 0.000 2.559 80 L HA -0.046 4.294 4.340 -0.000 0.000 0.274 80 L C -0.146 176.662 176.870 -0.104 0.000 1.205 80 L CA 0.742 55.472 54.840 -0.184 0.000 0.907 80 L CB 0.028 41.885 42.059 -0.336 0.000 1.153 80 L HN 0.712 nan 8.230 nan 0.000 0.490 81 D N 5.205 125.573 120.400 -0.053 0.000 3.118 81 D HA 0.323 4.963 4.640 -0.000 0.000 0.259 81 D C -2.132 174.183 176.300 0.025 0.000 1.292 81 D CA -0.814 53.208 54.000 0.037 0.000 0.784 81 D CB 0.769 41.645 40.800 0.127 0.000 1.413 81 D HN 0.319 nan 8.370 nan 0.000 0.583 82 P HA 0.024 nan 4.420 nan 0.000 0.223 82 P C 0.818 178.128 177.300 0.017 0.000 1.151 82 P CA 0.581 63.689 63.100 0.012 0.000 0.787 82 P CB 0.344 32.048 31.700 0.007 0.000 0.788 83 N N -0.267 118.443 118.700 0.017 0.000 2.467 83 N HA -0.017 4.723 4.740 -0.000 0.000 0.184 83 N C 0.080 175.602 175.510 0.019 0.000 1.106 83 N CA 0.328 53.386 53.050 0.013 0.000 0.892 83 N CB -0.357 38.133 38.487 0.004 0.000 0.969 83 N HN -0.120 nan 8.380 nan 0.000 0.454 84 K N -0.636 119.784 120.400 0.034 0.000 3.096 84 K HA -0.170 4.150 4.320 -0.000 0.000 0.266 84 K C 0.905 177.527 176.600 0.036 0.000 1.043 84 K CA 1.034 57.345 56.287 0.040 0.000 0.758 84 K CB -2.719 29.797 32.500 0.026 0.000 1.260 84 K HN 0.541 nan 8.250 nan 0.000 0.481 85 T N -3.178 111.398 114.554 0.037 0.000 2.915 85 T HA 0.018 4.368 4.350 -0.000 0.000 0.269 85 T C 1.569 176.269 174.700 -0.000 0.000 1.071 85 T CA 1.414 63.511 62.100 -0.004 0.000 1.132 85 T CB -0.082 68.752 68.868 -0.056 0.000 0.878 85 T HN 0.904 nan 8.240 nan 0.000 0.479 86 G N 0.457 109.300 108.800 0.073 0.000 2.203 86 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.263 86 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.263 86 G C 0.086 175.010 174.900 0.040 0.000 1.012 86 G CA 0.361 45.529 45.100 0.115 0.000 0.749 86 G HN 1.247 nan 8.290 nan 0.000 0.512 87 V N -0.641 119.137 119.914 -0.227 0.000 2.808 87 V HA 0.669 4.789 4.120 -0.000 0.000 0.308 87 V C -0.302 175.307 176.094 -0.807 0.000 1.099 87 V CA -0.977 61.125 62.300 -0.330 0.000 0.920 87 V CB 1.962 33.684 31.823 -0.167 0.000 1.014 87 V HN 0.570 nan 8.190 nan 0.000 0.425 88 H N 6.052 124.825 119.070 -0.494 0.000 2.782 88 H HA 0.542 5.098 4.556 0.000 0.000 0.285 88 H C 0.097 175.354 175.328 -0.119 0.000 1.093 88 H CA 0.111 56.005 56.048 -0.257 0.000 1.410 88 H CB 0.996 30.795 29.762 0.062 0.000 1.439 88 H HN 0.614 nan 8.280 nan 0.000 0.469 89 L N 4.656 125.625 121.223 -0.423 0.000 3.184 89 L HA 0.363 4.703 4.340 -0.000 0.000 0.283 89 L C 0.911 177.595 176.870 -0.309 0.000 1.218 89 L CA 0.244 54.929 54.840 -0.260 0.000 1.028 89 L CB 0.254 42.212 42.059 -0.167 0.000 1.400 89 L HN 0.996 nan 8.230 nan 0.000 0.591 90 G N 1.166 109.644 108.800 -0.537 0.000 2.757 90 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.638 90 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.638 90 G C -2.480 172.035 174.900 -0.641 0.000 1.344 90 G CA -0.398 44.312 45.100 -0.649 0.000 0.855 90 G HN 0.006 nan 8.290 nan 0.000 0.537 91 P HA 0.131 nan 4.420 nan 0.000 0.236 91 P C 0.590 177.525 177.300 -0.608 0.000 1.177 91 P CA 1.285 63.914 63.100 -0.785 0.000 0.773 91 P CB -0.084 30.983 31.700 -1.054 0.000 0.878 92 Y N -2.022 118.139 120.300 -0.232 0.000 2.612 92 Y HA 0.337 4.887 4.550 0.000 0.000 0.250 92 Y C 0.674 176.514 175.900 -0.100 0.000 1.175 92 Y CA -0.800 57.221 58.100 -0.131 0.000 1.205 92 Y CB 0.268 38.663 38.460 -0.109 0.000 1.201 92 Y HN -0.114 nan 8.280 nan 0.000 0.532 93 N N 0.977 119.651 118.700 -0.042 0.000 2.504 93 N HA 0.080 4.820 4.740 -0.000 0.000 0.280 93 N C -0.225 175.247 175.510 -0.063 0.000 1.052 93 N CA -0.155 52.872 53.050 -0.039 0.000 0.887 93 N CB 1.118 39.572 38.487 -0.056 0.000 1.323 93 N HN 0.111 nan 8.380 nan 0.000 0.509 94 D N 2.128 122.507 120.400 -0.034 0.000 2.351 94 D HA -0.068 4.572 4.640 -0.000 0.000 0.216 94 D C 0.634 176.905 176.300 -0.048 0.000 0.968 94 D CA 1.003 54.982 54.000 -0.035 0.000 0.899 94 D CB 0.559 41.349 40.800 -0.016 0.000 0.907 94 D HN 0.564 nan 8.370 nan 0.000 0.514 95 K N -0.053 120.312 120.400 -0.058 0.000 2.426 95 K HA 0.157 4.477 4.320 -0.000 0.000 0.193 95 K C 1.140 177.679 176.600 -0.102 0.000 1.028 95 K CA -0.061 56.188 56.287 -0.064 0.000 1.047 95 K CB 0.955 33.424 32.500 -0.052 0.000 0.821 95 K HN -0.001 nan 8.250 nan 0.000 0.513 96 G N -0.630 108.085 108.800 -0.141 0.000 3.075 96 G HA2 0.200 4.160 3.960 -0.000 0.000 0.253 96 G HA3 0.200 4.160 3.960 -0.000 0.000 0.253 96 G C -1.213 173.576 174.900 -0.186 0.000 1.353 96 G CA -0.813 44.141 45.100 -0.242 0.000 1.051 96 G HN 0.206 nan 8.290 nan 0.000 0.553 97 H N -0.082 118.946 119.070 -0.070 0.000 3.125 97 H HA -0.010 4.547 4.556 0.000 0.000 0.310 97 H C 1.336 176.595 175.328 -0.115 0.000 0.980 97 H CA -0.506 55.504 56.048 -0.064 0.000 1.422 97 H CB 1.242 31.004 29.762 0.000 0.000 1.432 97 H HN 0.255 nan 8.280 nan 0.000 0.577 98 L N 3.792 125.028 121.223 0.021 0.000 2.191 98 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 98 L C 2.255 179.072 176.870 -0.089 0.000 1.103 98 L CA 1.922 56.734 54.840 -0.046 0.000 0.769 98 L CB -0.719 41.313 42.059 -0.044 0.000 0.908 98 L HN 0.840 nan 8.230 nan 0.000 0.438 99 G N -1.454 107.282 108.800 -0.105 0.000 2.776 99 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.209 99 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.209 99 G C 0.130 174.891 174.900 -0.231 0.000 1.145 99 G CA -0.020 44.968 45.100 -0.185 0.000 0.791 99 G HN 0.361 nan 8.290 nan 0.000 0.530 100 D N 0.963 121.247 120.400 -0.194 0.000 2.346 100 D HA 0.285 4.925 4.640 -0.000 0.000 0.260 100 D C 0.563 176.726 176.300 -0.228 0.000 1.252 100 D CA 0.331 54.215 54.000 -0.193 0.000 0.895 100 D CB 1.175 41.799 40.800 -0.294 0.000 1.097 100 D HN 0.119 nan 8.370 nan 0.000 0.489 101 L N 3.527 124.645 121.223 -0.175 0.000 2.358 101 L HA 0.476 4.816 4.340 -0.000 0.000 0.268 101 L C -2.111 174.693 176.870 -0.109 0.000 1.032 101 L CA -2.274 52.403 54.840 -0.272 0.000 0.805 101 L CB 0.898 42.608 42.059 -0.582 0.000 1.253 101 L HN 0.044 nan 8.230 nan 0.000 0.452 102 P HA 0.023 nan 4.420 nan 0.000 0.269 102 P C -0.129 177.374 177.300 0.338 0.000 1.215 102 P CA -0.181 62.988 63.100 0.115 0.000 0.780 102 P CB 0.364 32.168 31.700 0.174 0.000 0.898 103 G N 1.895 110.948 108.800 0.422 0.000 2.391 103 G HA2 0.158 4.118 3.960 -0.000 0.000 0.234 103 G HA3 0.158 4.118 3.960 -0.000 0.000 0.234 103 G C -0.512 174.492 174.900 0.174 0.000 1.284 103 G CA -0.236 45.024 45.100 0.267 0.000 0.873 103 G HN 0.524 nan 8.290 nan 0.000 0.549 104 L N 3.508 124.749 121.223 0.031 0.000 2.361 104 L HA 0.391 4.731 4.340 -0.000 0.000 0.278 104 L C 0.139 176.982 176.870 -0.046 0.000 1.113 104 L CA -0.144 54.571 54.840 -0.208 0.000 0.849 104 L CB 1.199 42.882 42.059 -0.626 0.000 1.155 104 L HN 0.234 nan 8.230 nan 0.000 0.452 105 V N 6.454 126.361 119.914 -0.012 0.000 2.406 105 V HA 0.322 4.442 4.120 -0.000 0.000 0.272 105 V C -0.017 176.066 176.094 -0.017 0.000 1.043 105 V CA -0.539 61.746 62.300 -0.026 0.000 0.915 105 V CB 1.283 33.022 31.823 -0.141 0.000 0.988 105 V HN 0.535 nan 8.190 nan 0.000 0.466 106 V N 5.828 125.749 119.914 0.012 0.000 2.384 106 V HA 0.389 4.509 4.120 -0.000 0.000 0.287 106 V C 0.294 176.390 176.094 0.004 0.000 1.020 106 V CA -0.939 61.370 62.300 0.015 0.000 0.850 106 V CB 1.562 33.428 31.823 0.071 0.000 0.987 106 V HN 0.865 nan 8.190 nan 0.000 0.436 107 N N 3.076 121.774 118.700 -0.003 0.000 2.326 107 N HA 0.170 4.910 4.740 -0.000 0.000 0.239 107 N C 1.368 176.878 175.510 0.000 0.000 1.301 107 N CA 0.356 53.403 53.050 -0.005 0.000 0.909 107 N CB 0.918 39.407 38.487 0.003 0.000 1.156 107 N HN 0.721 nan 8.380 nan 0.000 0.462 108 A N 0.302 123.120 122.820 -0.002 0.000 2.019 108 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 108 A C 1.148 178.734 177.584 0.004 0.000 1.164 108 A CA 1.775 53.812 52.037 -0.000 0.000 0.644 108 A CB -0.419 18.580 19.000 -0.003 0.000 0.805 108 A HN 0.769 nan 8.150 nan 0.000 0.449 109 D N -2.384 118.019 120.400 0.004 0.000 2.328 109 D HA 0.286 4.926 4.640 -0.000 0.000 0.221 109 D C 1.114 177.416 176.300 0.004 0.000 1.072 109 D CA 0.786 54.789 54.000 0.005 0.000 0.850 109 D CB -0.570 40.234 40.800 0.007 0.000 0.922 109 D HN 0.733 nan 8.370 nan 0.000 0.516 110 G N 0.246 109.048 108.800 0.003 0.000 2.176 110 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.253 110 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.253 110 G C 0.455 175.346 174.900 -0.015 0.000 0.979 110 G CA 0.519 45.617 45.100 -0.003 0.000 0.641 110 G HN 0.801 nan 8.290 nan 0.000 0.530 111 T N -1.576 112.974 114.554 -0.006 0.000 2.922 111 T HA 0.788 5.138 4.350 -0.000 0.000 0.285 111 T C 0.078 174.768 174.700 -0.016 0.000 1.005 111 T CA 0.411 62.507 62.100 -0.007 0.000 1.061 111 T CB 2.247 71.122 68.868 0.012 0.000 1.007 111 T HN 1.736 nan 8.240 nan 0.000 0.502 112 A N 2.049 124.851 122.820 -0.030 0.000 2.291 112 A HA 0.649 4.969 4.320 -0.000 0.000 0.311 112 A C 0.974 178.534 177.584 -0.041 0.000 1.224 112 A CA -0.391 51.619 52.037 -0.044 0.000 0.821 112 A CB 0.898 19.835 19.000 -0.106 0.000 1.172 112 A HN 1.124 nan 8.150 nan 0.000 0.494 113 T N -1.003 113.548 114.554 -0.004 0.000 2.966 113 T HA 0.154 4.504 4.350 -0.000 0.000 0.254 113 T C 0.273 174.973 174.700 0.001 0.000 0.961 113 T CA 0.123 62.206 62.100 -0.029 0.000 0.915 113 T CB -0.539 68.342 68.868 0.022 0.000 1.186 113 T HN 0.492 nan 8.240 nan 0.000 0.505 114 Y N 5.109 125.374 120.300 -0.058 0.000 2.537 114 Y HA 0.411 4.961 4.550 -0.000 0.000 0.339 114 Y C -2.659 173.235 175.900 -0.010 0.000 1.066 114 Y CA -2.602 55.483 58.100 -0.025 0.000 1.357 114 Y CB 0.513 38.968 38.460 -0.009 0.000 1.175 114 Y HN 0.050 nan 8.280 nan 0.000 0.525 115 P HA 0.127 nan 4.420 nan 0.000 0.275 115 P C -1.297 175.869 177.300 -0.223 0.000 1.227 115 P CA -0.124 62.841 63.100 -0.224 0.000 0.781 115 P CB 0.999 32.575 31.700 -0.206 0.000 0.906 116 V N 1.713 121.674 119.914 0.078 0.000 2.540 116 V HA 0.566 4.686 4.120 -0.000 0.000 0.302 116 V C -0.731 175.516 176.094 0.255 0.000 1.035 116 V CA -1.204 61.207 62.300 0.185 0.000 0.873 116 V CB 1.641 33.637 31.823 0.289 0.000 0.992 116 V HN 0.298 nan 8.190 nan 0.000 0.428 117 L N 5.077 126.428 121.223 0.214 0.000 2.276 117 L HA 0.855 5.195 4.340 -0.000 0.000 0.286 117 L C 0.493 177.510 176.870 0.245 0.000 1.061 117 L CA -0.029 54.947 54.840 0.228 0.000 0.807 117 L CB 1.058 43.218 42.059 0.168 0.000 1.177 117 L HN 1.046 nan 8.230 nan 0.000 0.429 118 A N 7.648 130.624 122.820 0.260 0.000 2.540 118 A HA 0.573 4.893 4.320 -0.000 0.000 0.340 118 A C -1.855 175.820 177.584 0.152 0.000 1.424 118 A CA -1.131 51.000 52.037 0.156 0.000 0.940 118 A CB 0.002 19.090 19.000 0.147 0.000 1.149 118 A HN 0.714 nan 8.150 nan 0.000 0.505 119 P HA -0.118 nan 4.420 nan 0.000 0.226 119 P C 0.996 178.355 177.300 0.098 0.000 1.153 119 P CA 0.753 63.942 63.100 0.149 0.000 0.777 119 P CB 0.259 32.067 31.700 0.179 0.000 0.794 120 R N -0.731 119.808 120.500 0.064 0.000 2.193 120 R HA 0.142 4.482 4.340 -0.000 0.000 0.213 120 R C 0.989 177.308 176.300 0.032 0.000 1.055 120 R CA 0.297 56.417 56.100 0.033 0.000 0.995 120 R CB -0.343 29.953 30.300 -0.006 0.000 0.893 120 R HN 0.240 nan 8.270 nan 0.000 0.459 121 L N 1.384 122.638 121.223 0.051 0.000 2.292 121 L HA 0.199 4.539 4.340 -0.000 0.000 0.284 121 L C 0.868 177.764 176.870 0.043 0.000 1.065 121 L CA -0.345 54.526 54.840 0.052 0.000 0.806 121 L CB 1.300 43.415 42.059 0.093 0.000 1.175 121 L HN -0.115 nan 8.230 nan 0.000 0.431 122 K N 0.779 121.193 120.400 0.023 0.000 2.399 122 K HA 0.201 4.521 4.320 -0.000 0.000 0.196 122 K C 0.390 176.985 176.600 -0.008 0.000 1.117 122 K CA 0.289 56.580 56.287 0.007 0.000 0.965 122 K CB 0.847 33.347 32.500 0.001 0.000 0.983 122 K HN 0.666 nan 8.250 nan 0.000 0.531 123 S N -0.554 115.144 115.700 -0.004 0.000 2.595 123 S HA 0.420 4.890 4.470 -0.000 0.000 0.281 123 S C 1.069 175.663 174.600 -0.011 0.000 1.117 123 S CA -0.830 57.362 58.200 -0.013 0.000 0.873 123 S CB 1.368 64.564 63.200 -0.008 0.000 1.108 123 S HN -0.034 nan 8.310 nan 0.000 0.477 124 L N 1.636 122.845 121.223 -0.023 0.000 2.081 124 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 124 L C 2.979 179.856 176.870 0.010 0.000 1.080 124 L CA 1.883 56.710 54.840 -0.021 0.000 0.754 124 L CB -1.067 40.975 42.059 -0.027 0.000 0.893 124 L HN 0.990 nan 8.230 nan 0.000 0.433 125 S N -0.492 115.216 115.700 0.014 0.000 2.419 125 S HA -0.221 4.249 4.470 -0.000 0.000 0.235 125 S C 1.577 176.213 174.600 0.060 0.000 1.019 125 S CA 1.309 59.526 58.200 0.028 0.000 0.982 125 S CB -0.420 62.792 63.200 0.020 0.000 0.789 125 S HN 0.546 nan 8.310 nan 0.000 0.490 126 E N 0.826 121.062 120.200 0.061 0.000 2.347 126 E HA -0.021 4.329 4.350 -0.000 0.000 0.196 126 E C 1.930 178.618 176.600 0.148 0.000 1.008 126 E CA 1.107 57.559 56.400 0.086 0.000 0.852 126 E CB -0.131 29.599 29.700 0.050 0.000 0.783 126 E HN 0.739 nan 8.360 nan 0.000 0.505 127 V N -1.793 118.209 119.914 0.146 0.000 3.644 127 V HA 0.147 4.267 4.120 -0.000 0.000 0.267 127 V C 0.611 176.834 176.094 0.214 0.000 1.277 127 V CA -0.201 62.222 62.300 0.205 0.000 1.096 127 V CB -0.138 31.779 31.823 0.158 0.000 0.828 127 V HN -0.078 nan 8.190 nan 0.000 0.446 128 K N 1.547 122.020 120.400 0.123 0.000 2.382 128 K HA 0.225 4.545 4.320 -0.000 0.000 0.275 128 K C 0.142 176.686 176.600 -0.094 0.000 1.009 128 K CA 0.137 56.442 56.287 0.030 0.000 0.970 128 K CB 0.211 32.715 32.500 0.007 0.000 0.934 128 K HN 0.266 nan 8.250 nan 0.000 0.479 129 Q N 1.047 120.766 119.800 -0.135 0.000 2.502 129 Q HA -0.198 4.141 4.340 -0.000 0.000 0.273 129 Q C -0.766 174.908 176.000 -0.543 0.000 1.127 129 Q CA 1.235 56.873 55.803 -0.275 0.000 0.952 129 Q CB -1.676 26.890 28.738 -0.285 0.000 1.333 129 Q HN 0.653 nan 8.270 nan 0.000 0.494 130 H N -1.653 117.441 119.070 0.040 0.000 2.894 130 H HA 0.731 5.287 4.556 -0.000 0.000 0.368 130 H C -0.320 175.042 175.328 0.056 0.000 1.181 130 H CA -0.280 55.799 56.048 0.052 0.000 1.146 130 H CB 1.739 31.532 29.762 0.052 0.000 1.839 130 H HN 0.159 nan 8.280 nan 0.000 0.557 131 A N 1.850 124.794 122.820 0.207 0.000 2.274 131 A HA 0.357 4.677 4.320 -0.000 0.000 0.309 131 A C -0.561 177.092 177.584 0.116 0.000 1.226 131 A CA -0.536 51.575 52.037 0.123 0.000 0.853 131 A CB 0.219 19.267 19.000 0.079 0.000 1.146 131 A HN 0.374 nan 8.150 nan 0.000 0.518 132 L N 3.344 124.613 121.223 0.077 0.000 2.283 132 L HA 0.584 4.924 4.340 -0.000 0.000 0.287 132 L C -0.226 176.664 176.870 0.034 0.000 1.073 132 L CA 0.063 54.925 54.840 0.037 0.000 0.822 132 L CB 0.522 42.628 42.059 0.078 0.000 1.186 132 L HN 0.760 nan 8.230 nan 0.000 0.436 133 M N 5.690 125.302 119.600 0.020 0.000 2.404 133 M HA 0.584 5.064 4.480 -0.000 0.000 0.338 133 M C -1.148 175.170 176.300 0.031 0.000 1.150 133 M CA -0.100 55.166 55.300 -0.057 0.000 1.016 133 M CB 1.386 33.848 32.600 -0.230 0.000 1.672 133 M HN 0.443 nan 8.290 nan 0.000 0.448 134 I N 4.490 125.024 120.570 -0.060 0.000 2.418 134 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 134 I C -0.394 175.657 176.117 -0.110 0.000 1.008 134 I CA -0.770 60.527 61.300 -0.005 0.000 1.104 134 I CB 1.268 39.241 38.000 -0.046 0.000 1.264 134 I HN 0.593 nan 8.210 nan 0.000 0.438 135 H N 3.446 122.578 119.070 0.104 0.000 2.508 135 H HA 0.381 4.937 4.556 0.000 0.000 0.344 135 H C 0.702 176.170 175.328 0.232 0.000 1.192 135 H CA -0.334 55.797 56.048 0.139 0.000 1.290 135 H CB 2.056 31.912 29.762 0.155 0.000 1.571 135 H HN 0.735 nan 8.280 nan 0.000 0.555 136 A N 2.206 125.209 122.820 0.306 0.000 1.872 136 A HA 0.033 4.353 4.320 -0.000 0.000 0.214 136 A C 1.503 179.167 177.584 0.132 0.000 1.187 136 A CA 1.262 53.445 52.037 0.244 0.000 0.614 136 A CB -0.739 18.344 19.000 0.140 0.000 0.826 136 A HN 0.688 nan 8.150 nan 0.000 0.442 137 G N -1.730 107.129 108.800 0.097 0.000 2.563 137 G HA2 0.460 4.420 3.960 -0.000 0.000 0.283 137 G HA3 0.460 4.420 3.960 -0.000 0.000 0.283 137 G C 0.580 175.452 174.900 -0.046 0.000 1.309 137 G CA -0.029 45.062 45.100 -0.014 0.000 1.022 137 G HN 0.618 nan 8.290 nan 0.000 0.501 138 G N -1.746 107.007 108.800 -0.078 0.000 2.582 138 G HA2 0.452 4.412 3.960 -0.000 0.000 0.232 138 G HA3 0.452 4.412 3.960 -0.000 0.000 0.232 138 G C -1.110 173.787 174.900 -0.004 0.000 1.458 138 G CA 0.012 45.069 45.100 -0.071 0.000 1.062 138 G HN 0.593 nan 8.290 nan 0.000 0.566 139 D N -0.880 119.499 120.400 -0.035 0.000 2.548 139 D HA 0.080 4.720 4.640 -0.000 0.000 0.214 139 D C -0.045 176.104 176.300 -0.252 0.000 1.345 139 D CA -0.628 53.382 54.000 0.016 0.000 0.945 139 D CB 0.601 41.549 40.800 0.247 0.000 1.499 139 D HN 0.256 nan 8.370 nan 0.000 0.579 140 N N 3.258 121.868 118.700 -0.149 0.000 2.314 140 N HA -0.018 4.722 4.740 -0.000 0.000 0.200 140 N C 0.193 175.648 175.510 -0.092 0.000 1.135 140 N CA -0.138 52.774 53.050 -0.231 0.000 0.835 140 N CB -0.619 37.822 38.487 -0.077 0.000 0.989 140 N HN 0.652 nan 8.380 nan 0.000 0.478 141 Y N -1.611 118.790 120.300 0.169 0.000 4.272 141 Y HA -0.301 4.249 4.550 -0.000 0.000 0.232 141 Y C 0.271 176.205 175.900 0.056 0.000 1.149 141 Y CA 0.364 58.494 58.100 0.049 0.000 1.961 141 Y CB -2.028 36.421 38.460 -0.018 0.000 1.611 141 Y HN 0.317 nan 8.280 nan 0.000 0.682 142 S N -0.891 115.010 115.700 0.335 0.000 2.607 142 S HA 0.390 4.860 4.470 -0.000 0.000 0.273 142 S C 0.182 174.938 174.600 0.259 0.000 1.148 142 S CA -0.731 57.614 58.200 0.242 0.000 0.833 142 S CB 1.588 64.890 63.200 0.169 0.000 1.130 142 S HN 0.191 nan 8.310 nan 0.000 0.470 143 D N 0.649 121.154 120.400 0.175 0.000 2.339 143 D HA 0.119 4.759 4.640 -0.000 0.000 0.217 143 D C -0.088 176.278 176.300 0.110 0.000 1.050 143 D CA 0.603 54.669 54.000 0.111 0.000 0.856 143 D CB 0.065 40.915 40.800 0.084 0.000 0.922 143 D HN 0.607 nan 8.370 nan 0.000 0.518 144 H N -0.078 119.010 119.070 0.031 0.000 2.538 144 H HA 0.257 4.813 4.556 0.000 0.000 0.353 144 H C -1.915 173.421 175.328 0.014 0.000 1.109 144 H CA -1.565 54.492 56.048 0.015 0.000 1.192 144 H CB 2.444 32.213 29.762 0.013 0.000 1.555 144 H HN -0.287 nan 8.280 nan 0.000 0.518 145 P HA 0.029 nan 4.420 nan 0.000 0.227 145 P C -0.327 176.799 177.300 -0.291 0.000 1.161 145 P CA 0.876 63.544 63.100 -0.721 0.000 0.788 145 P CB 0.560 31.971 31.700 -0.481 0.000 0.822 146 M N -0.046 119.462 119.600 -0.153 0.000 2.436 146 M HA 0.418 4.898 4.480 -0.000 0.000 0.331 146 M C -2.562 173.699 176.300 -0.066 0.000 1.135 146 M CA -2.822 52.420 55.300 -0.096 0.000 0.987 146 M CB 1.796 34.345 32.600 -0.085 0.000 1.687 146 M HN -0.367 nan 8.290 nan 0.000 0.445 147 P HA 0.081 nan 4.420 nan 0.000 0.266 147 P C -0.287 176.921 177.300 -0.154 0.000 1.195 147 P CA 0.082 63.138 63.100 -0.074 0.000 0.768 147 P CB 0.245 31.901 31.700 -0.072 0.000 0.838 148 L N 1.205 122.295 121.223 -0.222 0.000 3.717 148 L HA -0.303 4.037 4.340 -0.000 0.000 0.414 148 L C 1.250 177.736 176.870 -0.640 0.000 1.228 148 L CA 0.678 55.159 54.840 -0.599 0.000 0.918 148 L CB -2.641 39.102 42.059 -0.527 0.000 1.865 148 L HN 0.874 nan 8.230 nan 0.000 0.922 149 G N -1.642 107.002 108.800 -0.261 0.000 2.184 149 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.264 149 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.264 149 G C 1.162 176.038 174.900 -0.040 0.000 0.975 149 G CA 0.645 45.739 45.100 -0.010 0.000 0.642 149 G HN 1.954 nan 8.290 nan 0.000 0.536 150 G N -1.253 107.490 108.800 -0.094 0.000 2.141 150 G HA2 0.104 4.064 3.960 -0.000 0.000 0.242 150 G HA3 0.104 4.064 3.960 -0.000 0.000 0.242 150 G C 1.985 176.845 174.900 -0.067 0.000 0.982 150 G CA 1.102 46.158 45.100 -0.075 0.000 0.662 150 G HN 1.946 nan 8.290 nan 0.000 0.527 151 G N 0.106 108.842 108.800 -0.107 0.000 2.462 151 G HA2 0.333 4.293 3.960 -0.000 0.000 0.220 151 G HA3 0.333 4.293 3.960 -0.000 0.000 0.220 151 G C 2.115 177.000 174.900 -0.025 0.000 1.121 151 G CA 1.812 46.841 45.100 -0.119 0.000 0.758 151 G HN 2.193 nan 8.290 nan 0.000 0.559 152 G N 0.154 108.928 108.800 -0.044 0.000 2.611 152 G HA2 0.090 4.050 3.960 -0.000 0.000 0.301 152 G HA3 0.090 4.050 3.960 -0.000 0.000 0.301 152 G C 0.723 175.744 174.900 0.201 0.000 1.233 152 G CA 1.129 46.260 45.100 0.052 0.000 0.993 152 G HN 1.560 nan 8.290 nan 0.000 0.553 153 A N 0.350 123.280 122.820 0.184 0.000 2.425 153 A HA 0.607 4.927 4.320 -0.000 0.000 0.242 153 A C 0.893 178.612 177.584 0.225 0.000 1.077 153 A CA 0.661 52.805 52.037 0.178 0.000 0.781 153 A CB 0.174 19.229 19.000 0.092 0.000 1.020 153 A HN 0.777 nan 8.150 nan 0.000 0.494 154 R N 1.206 121.746 120.500 0.067 0.000 2.265 154 R HA 0.369 4.709 4.340 -0.000 0.000 0.314 154 R C 0.206 176.456 176.300 -0.082 0.000 1.053 154 R CA 0.030 56.039 56.100 -0.151 0.000 0.931 154 R CB 0.707 30.884 30.300 -0.206 0.000 1.024 154 R HN 0.847 nan 8.270 nan 0.000 0.457 155 M N -0.192 119.352 119.600 -0.092 0.000 2.260 155 M HA 0.465 4.945 4.480 -0.000 0.000 0.326 155 M C -0.290 175.968 176.300 -0.069 0.000 0.930 155 M CA -0.057 55.212 55.300 -0.052 0.000 1.051 155 M CB 1.396 33.989 32.600 -0.012 0.000 1.748 155 M HN 0.357 nan 8.290 nan 0.000 0.606 156 A N -0.289 122.474 122.820 -0.096 0.000 2.547 156 A HA 0.818 5.138 4.320 -0.000 0.000 0.297 156 A C -1.405 176.136 177.584 -0.071 0.000 1.056 156 A CA -0.812 51.181 52.037 -0.074 0.000 0.688 156 A CB 1.420 20.375 19.000 -0.074 0.000 1.282 156 A HN 0.513 nan 8.150 nan 0.000 0.400 157 c N 0.691 119.266 118.600 -0.041 0.000 3.171 157 c HA 0.897 5.467 4.570 -0.000 0.000 0.336 157 c C -0.086 174.006 174.090 0.003 0.000 1.198 157 c CA 0.579 56.888 56.329 -0.033 0.000 1.319 157 c CB 1.161 43.631 42.510 -0.067 0.000 1.682 157 c HN 1.938 nan 8.230 nan 0.000 0.497 158 G N 3.170 111.985 108.800 0.026 0.000 2.740 158 G HA2 0.577 4.537 3.960 -0.000 0.000 0.296 158 G HA3 0.577 4.537 3.960 -0.000 0.000 0.296 158 G C -1.441 173.487 174.900 0.047 0.000 1.439 158 G CA -0.249 44.876 45.100 0.041 0.000 1.066 158 G HN 0.890 nan 8.290 nan 0.000 0.527 159 V N 3.520 123.456 119.914 0.036 0.000 2.455 159 V HA 0.244 4.364 4.120 -0.000 0.000 0.273 159 V C 0.560 176.679 176.094 0.042 0.000 1.045 159 V CA -0.282 62.040 62.300 0.037 0.000 0.976 159 V CB 0.967 32.801 31.823 0.019 0.000 0.993 159 V HN 0.573 nan 8.190 nan 0.000 0.475 160 I N 5.538 126.141 120.570 0.055 0.000 2.396 160 I HA 0.269 4.438 4.170 -0.000 0.000 0.289 160 I C 0.628 176.762 176.117 0.027 0.000 1.056 160 I CA 0.512 61.846 61.300 0.057 0.000 1.365 160 I CB 0.329 38.383 38.000 0.091 0.000 1.407 160 I HN 0.857 nan 8.210 nan 0.000 0.509 161 E N 0.000 120.213 120.200 0.021 0.000 2.725 161 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 161 E CA 0.000 56.404 56.400 0.007 0.000 0.976 161 E CB 0.000 29.701 29.700 0.002 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440