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 11bg_1_B DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSPS SSSNYcNLMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKNGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 1.563 121.772 120.200 0.015 0.000 2.167 2 E HA 0.227 4.577 4.350 0.000 0.000 0.284 2 E C -0.349 176.266 176.600 0.024 0.000 1.016 2 E CA -0.331 56.080 56.400 0.018 0.000 0.817 2 E CB 0.910 30.619 29.700 0.016 0.000 1.080 2 E HN 0.574 nan 8.360 nan 0.000 0.397 3 S N 3.022 118.738 115.700 0.027 0.000 2.600 3 S HA 0.207 4.677 4.470 0.000 0.000 0.265 3 S C 1.220 175.847 174.600 0.046 0.000 1.325 3 S CA -0.114 58.105 58.200 0.031 0.000 1.002 3 S CB 1.563 64.779 63.200 0.028 0.000 0.921 3 S HN 0.633 nan 8.310 nan 0.000 0.554 4 A N 1.502 124.351 122.820 0.048 0.000 1.933 4 A HA 0.143 4.463 4.320 0.000 0.000 0.218 4 A C 2.366 180.014 177.584 0.107 0.000 1.175 4 A CA 1.734 53.813 52.037 0.071 0.000 0.628 4 A CB -1.634 17.398 19.000 0.054 0.000 0.814 4 A HN 1.285 nan 8.150 nan 0.000 0.444 5 A N -0.153 122.714 122.820 0.079 0.000 1.873 5 A HA 0.203 4.524 4.320 0.000 0.000 0.215 5 A C 2.507 180.175 177.584 0.140 0.000 1.186 5 A CA 1.973 54.068 52.037 0.096 0.000 0.616 5 A CB -1.021 18.004 19.000 0.041 0.000 0.823 5 A HN 1.044 nan 8.150 nan 0.000 0.442 6 A N -0.203 122.671 122.820 0.090 0.000 1.930 6 A HA -0.147 4.173 4.320 0.000 0.000 0.217 6 A C 2.105 179.735 177.584 0.076 0.000 1.175 6 A CA 2.012 54.094 52.037 0.074 0.000 0.627 6 A CB -0.422 18.602 19.000 0.041 0.000 0.815 6 A HN 0.575 nan 8.150 nan 0.000 0.443 7 K N -1.422 119.028 120.400 0.083 0.000 2.097 7 K HA -0.137 4.183 4.320 0.000 0.000 0.205 7 K C 1.740 178.381 176.600 0.068 0.000 1.050 7 K CA 1.554 57.874 56.287 0.056 0.000 0.938 7 K CB -0.345 32.190 32.500 0.058 0.000 0.718 7 K HN 0.391 nan 8.250 nan 0.000 0.442 8 F N 2.140 122.120 119.950 0.051 0.000 2.134 8 F HA -0.127 4.400 4.527 0.000 0.000 0.299 8 F C 1.758 177.616 175.800 0.096 0.000 1.097 8 F CA 1.660 59.741 58.000 0.135 0.000 1.264 8 F CB -0.008 39.067 39.000 0.124 0.000 1.001 8 F HN 0.121 nan 8.300 nan 0.000 0.479 9 E N 0.053 120.373 120.200 0.199 0.000 2.077 9 E HA -0.278 4.072 4.350 0.000 0.000 0.193 9 E C 2.335 178.899 176.600 -0.060 0.000 0.989 9 E CA 1.324 57.778 56.400 0.090 0.000 0.800 9 E CB -0.351 29.419 29.700 0.117 0.000 0.746 9 E HN 0.423 nan 8.360 nan 0.000 0.452 10 R N 1.092 121.551 120.500 -0.068 0.000 2.081 10 R HA -0.173 4.167 4.340 0.000 0.000 0.235 10 R C 2.115 178.290 176.300 -0.209 0.000 1.131 10 R CA 1.602 57.638 56.100 -0.106 0.000 0.960 10 R CB 0.026 30.280 30.300 -0.076 0.000 0.856 10 R HN 0.194 nan 8.270 nan 0.000 0.436 11 Q N -1.384 118.206 119.800 -0.350 0.000 2.245 11 Q HA -0.078 4.262 4.340 0.000 0.000 0.201 11 Q C 1.013 176.522 176.000 -0.818 0.000 0.955 11 Q CA 0.856 56.294 55.803 -0.608 0.000 0.870 11 Q CB 0.381 28.612 28.738 -0.845 0.000 0.945 11 Q HN 0.591 nan 8.270 nan 0.000 0.461 12 H N -1.995 116.839 119.070 -0.393 0.000 3.241 12 H HA 0.248 4.804 4.556 0.000 0.000 0.260 12 H C 0.053 175.217 175.328 -0.274 0.000 1.084 12 H CA 0.033 55.823 56.048 -0.430 0.000 1.203 12 H CB 0.897 30.124 29.762 -0.891 0.000 1.524 12 H HN 0.090 nan 8.280 nan 0.000 0.521 13 M N 1.316 120.847 119.600 -0.115 0.000 2.180 13 M HA 0.224 4.704 4.480 0.000 0.000 0.350 13 M C -0.539 175.749 176.300 -0.020 0.000 1.125 13 M CA -0.265 55.024 55.300 -0.019 0.000 1.031 13 M CB 1.540 34.165 32.600 0.040 0.000 1.623 13 M HN -0.028 nan 8.290 nan 0.000 0.451 14 D N 1.732 122.131 120.400 -0.002 0.000 2.846 14 D HA 0.237 4.877 4.640 0.000 0.000 0.279 14 D C -0.924 175.381 176.300 0.009 0.000 1.222 14 D CA 0.032 54.029 54.000 -0.004 0.000 0.769 14 D CB 0.791 41.584 40.800 -0.013 0.000 1.299 14 D HN 0.384 nan 8.370 nan 0.000 0.537 15 S N -0.220 115.489 115.700 0.015 0.000 2.572 15 S HA 0.480 4.951 4.470 0.000 0.000 0.279 15 S C 1.415 176.023 174.600 0.014 0.000 1.341 15 S CA 0.243 58.455 58.200 0.019 0.000 1.043 15 S CB 1.193 64.407 63.200 0.023 0.000 0.887 15 S HN 0.667 nan 8.310 nan 0.000 0.516 16 G N 1.668 110.476 108.800 0.014 0.000 2.341 16 G HA2 -0.274 3.686 3.960 0.000 0.000 0.292 16 G HA3 -0.274 3.686 3.960 0.000 0.000 0.292 16 G C -0.209 174.698 174.900 0.011 0.000 1.021 16 G CA 0.565 45.672 45.100 0.012 0.000 0.905 16 G HN 0.782 nan 8.290 nan 0.000 0.508 17 N N -1.476 117.230 118.700 0.010 0.000 2.494 17 N HA 0.713 5.454 4.740 0.000 0.000 0.270 17 N C -0.885 174.630 175.510 0.008 0.000 1.285 17 N CA 0.261 53.316 53.050 0.010 0.000 0.812 17 N CB 2.009 40.501 38.487 0.008 0.000 1.557 17 N HN 0.401 nan 8.380 nan 0.000 0.487 18 S N 0.723 116.428 115.700 0.008 0.000 2.564 18 S HA 0.576 5.047 4.470 0.000 0.000 0.274 18 S C -2.216 172.387 174.600 0.005 0.000 1.124 18 S CA -1.314 56.889 58.200 0.006 0.000 0.869 18 S CB 1.424 64.628 63.200 0.006 0.000 1.105 18 S HN 0.425 nan 8.310 nan 0.000 0.472 19 P HA -0.050 nan 4.420 nan 0.000 0.218 19 P C 1.131 178.433 177.300 0.003 0.000 1.148 19 P CA 1.150 64.251 63.100 0.001 0.000 0.822 19 P CB 0.014 31.712 31.700 -0.002 0.000 0.784 20 S N -2.319 113.382 115.700 0.002 0.000 2.603 20 S HA 0.047 4.517 4.470 0.000 0.000 0.220 20 S C 1.126 175.729 174.600 0.003 0.000 0.967 20 S CA -0.171 58.029 58.200 -0.000 0.000 0.920 20 S CB -0.841 62.357 63.200 -0.002 0.000 0.773 20 S HN -0.003 nan 8.310 nan 0.000 0.529 21 S N 1.709 117.416 115.700 0.011 0.000 3.072 21 S HA 0.283 4.754 4.470 0.000 0.000 0.306 21 S C 1.038 175.657 174.600 0.030 0.000 1.207 21 S CA -0.517 57.693 58.200 0.018 0.000 1.008 21 S CB -0.446 62.766 63.200 0.020 0.000 1.390 21 S HN 0.420 nan 8.310 nan 0.000 0.523 22 S N 3.301 119.013 115.700 0.021 0.000 2.400 22 S HA -0.134 4.336 4.470 0.000 0.000 0.232 22 S C 2.221 176.856 174.600 0.059 0.000 1.025 22 S CA 1.588 59.801 58.200 0.023 0.000 0.993 22 S CB -0.335 62.853 63.200 -0.020 0.000 0.808 22 S HN 0.993 nan 8.310 nan 0.000 0.478 23 S N 1.657 117.388 115.700 0.051 0.000 2.474 23 S HA -0.022 4.448 4.470 0.000 0.000 0.235 23 S C 1.360 176.017 174.600 0.096 0.000 0.997 23 S CA 1.076 59.318 58.200 0.070 0.000 0.949 23 S CB -0.444 62.787 63.200 0.051 0.000 0.766 23 S HN 0.455 nan 8.310 nan 0.000 0.517 24 N N 0.282 119.034 118.700 0.086 0.000 2.398 24 N HA 0.056 4.796 4.740 0.000 0.000 0.188 24 N C 1.039 176.598 175.510 0.083 0.000 1.122 24 N CA 0.079 53.174 53.050 0.076 0.000 0.866 24 N CB -0.561 37.953 38.487 0.045 0.000 0.970 24 N HN 0.569 nan 8.380 nan 0.000 0.462 25 Y N 0.209 120.497 120.300 -0.020 0.000 2.114 25 Y HA -0.359 4.191 4.550 0.001 0.000 0.282 25 Y C 2.160 178.016 175.900 -0.073 0.000 1.165 25 Y CA 1.819 59.883 58.100 -0.059 0.000 1.148 25 Y CB -0.656 37.763 38.460 -0.068 0.000 0.972 25 Y HN 0.155 nan 8.280 nan 0.000 0.504 26 c N 0.786 119.406 118.600 0.034 0.000 2.429 26 c HA -0.186 4.385 4.570 0.000 0.000 0.277 26 c C 2.543 176.550 174.090 -0.139 0.000 1.262 26 c CA 1.285 57.569 56.329 -0.076 0.000 1.733 26 c CB -1.398 41.185 42.510 0.121 0.000 2.010 26 c HN 0.645 nan 8.230 nan 0.000 0.483 27 N N 1.097 119.804 118.700 0.012 0.000 2.069 27 N HA -0.078 4.662 4.740 0.000 0.000 0.191 27 N C 1.605 177.084 175.510 -0.052 0.000 1.031 27 N CA 1.293 54.382 53.050 0.066 0.000 0.852 27 N CB -0.583 37.958 38.487 0.090 0.000 1.018 27 N HN 0.491 nan 8.380 nan 0.000 0.423 28 L N 0.017 121.160 121.223 -0.133 0.000 2.056 28 L HA -0.078 4.262 4.340 0.000 0.000 0.207 28 L C 2.307 179.021 176.870 -0.260 0.000 1.078 28 L CA 0.819 55.555 54.840 -0.174 0.000 0.749 28 L CB -0.287 41.663 42.059 -0.182 0.000 0.901 28 L HN 0.135 nan 8.230 nan 0.000 0.433 29 M N -1.131 118.192 119.600 -0.463 0.000 2.123 29 M HA -0.131 4.350 4.480 0.000 0.000 0.263 29 M C 2.377 178.532 176.300 -0.241 0.000 1.069 29 M CA 1.625 56.593 55.300 -0.554 0.000 1.133 29 M CB -0.712 31.158 32.600 -1.216 0.000 1.356 29 M HN 0.223 nan 8.290 nan 0.000 0.415 30 M N -0.722 118.757 119.600 -0.202 0.000 2.159 30 M HA -0.207 4.273 4.480 0.000 0.000 0.263 30 M C 2.578 178.848 176.300 -0.050 0.000 1.063 30 M CA 1.279 56.495 55.300 -0.141 0.000 1.110 30 M CB -1.741 30.565 32.600 -0.491 0.000 1.374 30 M HN 0.489 nan 8.290 nan 0.000 0.411 31 C N -0.188 119.084 119.300 -0.047 0.000 2.473 31 C HA -0.168 4.292 4.460 0.000 0.000 0.279 31 C C 3.239 178.215 174.990 -0.024 0.000 1.250 31 C CA 1.307 60.321 59.018 -0.008 0.000 1.713 31 C CB -1.219 26.514 27.740 -0.012 0.000 2.066 31 C HN 0.728 nan 8.230 nan 0.000 0.474 32 C N 2.123 121.385 119.300 -0.063 0.000 2.413 32 C HA -0.027 4.433 4.460 0.000 0.000 0.276 32 C C 2.586 177.558 174.990 -0.030 0.000 1.248 32 C CA 1.069 60.052 59.018 -0.058 0.000 1.742 32 C CB -1.547 26.134 27.740 -0.099 0.000 2.017 32 C HN 0.657 nan 8.230 nan 0.000 0.481 33 R N 0.887 121.378 120.500 -0.015 0.000 2.346 33 R HA 0.068 4.408 4.340 0.000 0.000 0.225 33 R C 0.543 176.861 176.300 0.030 0.000 0.987 33 R CA 0.169 56.288 56.100 0.033 0.000 1.106 33 R CB -0.530 29.844 30.300 0.123 0.000 1.090 33 R HN 0.633 nan 8.270 nan 0.000 0.502 34 K N -0.301 120.110 120.400 0.019 0.000 3.096 34 K HA -0.202 4.118 4.320 0.000 0.000 0.266 34 K C 0.386 177.003 176.600 0.028 0.000 1.043 34 K CA 0.891 57.192 56.287 0.025 0.000 0.758 34 K CB -2.013 30.499 32.500 0.019 0.000 1.260 34 K HN 0.323 nan 8.250 nan 0.000 0.481 35 M N -0.098 119.520 119.600 0.030 0.000 2.404 35 M HA -0.009 4.471 4.480 0.000 0.000 0.271 35 M C 1.036 177.384 176.300 0.080 0.000 1.128 35 M CA 0.671 55.989 55.300 0.030 0.000 0.982 35 M CB 0.515 33.109 32.600 -0.010 0.000 1.445 35 M HN 0.259 nan 8.290 nan 0.000 0.495 36 T N -3.551 111.066 114.554 0.104 0.000 3.296 36 T HA 0.254 4.604 4.350 0.000 0.000 0.285 36 T C 0.027 174.835 174.700 0.180 0.000 1.014 36 T CA -0.435 61.771 62.100 0.177 0.000 0.920 36 T CB 0.087 69.086 68.868 0.219 0.000 1.143 36 T HN 0.150 nan 8.240 nan 0.000 0.522 37 Q N 0.956 120.812 119.800 0.094 0.000 2.361 37 Q HA 0.517 4.857 4.340 0.000 0.000 0.250 37 Q C 1.374 177.357 176.000 -0.028 0.000 1.023 37 Q CA 1.012 56.860 55.803 0.075 0.000 0.915 37 Q CB 0.053 28.815 28.738 0.040 0.000 1.238 37 Q HN 0.625 nan 8.270 nan 0.000 0.451 38 G N 3.454 112.212 108.800 -0.071 0.000 2.245 38 G HA2 -0.348 3.613 3.960 0.000 0.000 0.264 38 G HA3 -0.348 3.613 3.960 0.000 0.000 0.264 38 G C -0.181 174.113 174.900 -1.009 0.000 0.985 38 G CA 0.871 45.704 45.100 -0.445 0.000 0.625 38 G HN 0.628 nan 8.290 nan 0.000 0.536 39 K N -1.819 118.165 120.400 -0.694 0.000 2.642 39 K HA 0.602 4.922 4.320 0.000 0.000 0.290 39 K C -1.176 175.391 176.600 -0.056 0.000 1.006 39 K CA -0.661 55.348 56.287 -0.463 0.000 0.869 39 K CB 0.615 32.970 32.500 -0.242 0.000 1.499 39 K HN 0.286 nan 8.250 nan 0.000 0.403 40 c N 1.757 120.392 118.600 0.058 0.000 2.239 40 c HA 0.372 4.942 4.570 0.000 0.000 0.325 40 c C 0.042 174.219 174.090 0.144 0.000 1.231 40 c CA -0.544 55.882 56.329 0.161 0.000 1.652 40 c CB -0.053 42.525 42.510 0.113 0.000 2.284 40 c HN 0.825 nan 8.230 nan 0.000 0.499 41 K N 4.437 124.952 120.400 0.191 0.000 2.447 41 K HA 0.067 4.388 4.320 0.000 0.000 0.281 41 K C -1.531 175.205 176.600 0.227 0.000 1.031 41 K CA -0.623 55.750 56.287 0.143 0.000 1.019 41 K CB 0.766 33.316 32.500 0.083 0.000 0.918 41 K HN 0.350 nan 8.250 nan 0.000 0.476 42 P HA -0.146 nan 4.420 nan 0.000 0.214 42 P C -0.561 176.843 177.300 0.174 0.000 1.163 42 P CA 0.724 63.896 63.100 0.120 0.000 0.883 42 P CB 0.282 32.017 31.700 0.059 0.000 0.788 43 V N -1.197 118.788 119.914 0.119 0.000 2.841 43 V HA 0.544 4.664 4.120 0.000 0.000 0.310 43 V C -0.793 175.291 176.094 -0.016 0.000 1.090 43 V CA -0.620 61.729 62.300 0.081 0.000 0.930 43 V CB 1.969 33.823 31.823 0.053 0.000 1.014 43 V HN -0.032 nan 8.190 nan 0.000 0.425 44 N N 0.867 119.506 118.700 -0.102 0.000 2.371 44 N HA 0.586 5.326 4.740 0.000 0.000 0.280 44 N C -1.266 173.992 175.510 -0.419 0.000 1.084 44 N CA -0.247 52.624 53.050 -0.298 0.000 0.892 44 N CB 2.427 40.678 38.487 -0.393 0.000 1.653 44 N HN 0.667 nan 8.380 nan 0.000 0.480 45 T N 2.587 116.745 114.554 -0.660 0.000 2.797 45 T HA 0.514 4.864 4.350 0.000 0.000 0.279 45 T C -0.956 173.272 174.700 -0.787 0.000 0.991 45 T CA -0.154 61.529 62.100 -0.695 0.000 0.979 45 T CB 0.198 68.422 68.868 -1.074 0.000 0.943 45 T HN 0.248 nan 8.240 nan 0.000 0.444 46 F N 1.788 121.560 119.950 -0.296 0.000 2.443 46 F HA 0.565 5.093 4.527 0.000 0.000 0.335 46 F C 0.117 175.641 175.800 -0.460 0.000 1.104 46 F CA -0.942 56.893 58.000 -0.275 0.000 1.013 46 F CB 1.383 40.334 39.000 -0.082 0.000 1.136 46 F HN 0.178 nan 8.300 nan 0.000 0.470 47 V N 3.640 123.424 119.914 -0.216 0.000 2.435 47 V HA 0.219 4.339 4.120 0.000 0.000 0.290 47 V C 0.316 176.222 176.094 -0.313 0.000 1.030 47 V CA -0.679 61.478 62.300 -0.237 0.000 0.881 47 V CB 1.266 33.076 31.823 -0.021 0.000 0.983 47 V HN 0.750 nan 8.190 nan 0.000 0.445 48 H N 1.362 120.473 119.070 0.068 0.000 2.549 48 H HA 0.298 4.855 4.556 0.000 0.000 0.279 48 H C 0.521 175.867 175.328 0.030 0.000 1.018 48 H CA -0.225 55.847 56.048 0.040 0.000 1.175 48 H CB 0.612 30.373 29.762 -0.000 0.000 1.485 48 H HN 0.588 nan 8.280 nan 0.000 0.543 49 E N 1.382 121.634 120.200 0.086 0.000 2.376 49 E HA 0.095 4.445 4.350 0.000 0.000 0.254 49 E C 0.698 177.331 176.600 0.055 0.000 1.213 49 E CA -0.256 56.182 56.400 0.064 0.000 0.945 49 E CB 0.975 30.703 29.700 0.047 0.000 1.057 49 E HN 0.223 nan 8.360 nan 0.000 0.479 50 S N 0.077 115.802 115.700 0.042 0.000 2.592 50 S HA 0.029 4.499 4.470 0.000 0.000 0.271 50 S C 1.112 175.731 174.600 0.031 0.000 1.326 50 S CA -0.637 57.584 58.200 0.036 0.000 1.024 50 S CB 0.642 63.858 63.200 0.026 0.000 0.921 50 S HN 0.473 nan 8.310 nan 0.000 0.527 51 L N 2.990 124.230 121.223 0.029 0.000 2.079 51 L HA 0.016 4.356 4.340 0.000 0.000 0.210 51 L C 2.570 179.448 176.870 0.015 0.000 1.081 51 L CA 2.448 57.302 54.840 0.024 0.000 0.752 51 L CB -1.542 40.530 42.059 0.021 0.000 0.896 51 L HN 0.961 nan 8.230 nan 0.000 0.433 52 A N -0.988 121.839 122.820 0.011 0.000 1.933 52 A HA -0.213 4.107 4.320 0.000 0.000 0.218 52 A C 2.003 179.590 177.584 0.004 0.000 1.175 52 A CA 1.873 53.913 52.037 0.004 0.000 0.628 52 A CB -0.732 18.271 19.000 0.004 0.000 0.814 52 A HN 0.531 nan 8.150 nan 0.000 0.444 53 D N -0.436 119.971 120.400 0.012 0.000 2.144 53 D HA -0.066 4.574 4.640 0.000 0.000 0.200 53 D C 2.050 178.359 176.300 0.016 0.000 0.978 53 D CA 1.266 55.274 54.000 0.014 0.000 0.833 53 D CB -0.230 40.583 40.800 0.020 0.000 0.961 53 D HN 0.238 nan 8.370 nan 0.000 0.470 54 V N 1.006 120.933 119.914 0.021 0.000 2.453 54 V HA -0.174 3.946 4.120 0.000 0.000 0.247 54 V C 2.286 178.383 176.094 0.005 0.000 1.048 54 V CA 1.313 63.629 62.300 0.026 0.000 1.049 54 V CB -0.285 31.563 31.823 0.042 0.000 0.672 54 V HN 0.135 nan 8.190 nan 0.000 0.457 55 K N 0.460 120.856 120.400 -0.005 0.000 2.147 55 K HA -0.089 4.231 4.320 0.000 0.000 0.205 55 K C 2.219 178.791 176.600 -0.047 0.000 1.049 55 K CA 1.333 57.604 56.287 -0.027 0.000 0.936 55 K CB -0.362 32.123 32.500 -0.024 0.000 0.722 55 K HN 0.470 nan 8.250 nan 0.000 0.446 56 A N 0.979 123.779 122.820 -0.032 0.000 2.070 56 A HA -0.094 4.227 4.320 0.000 0.000 0.220 56 A C 2.188 179.740 177.584 -0.052 0.000 1.159 56 A CA 1.047 53.060 52.037 -0.040 0.000 0.656 56 A CB -0.445 18.545 19.000 -0.017 0.000 0.800 56 A HN 0.070 nan 8.150 nan 0.000 0.453 57 V N -0.973 118.919 119.914 -0.037 0.000 2.594 57 V HA -0.296 3.824 4.120 0.000 0.000 0.253 57 V C 2.316 178.345 176.094 -0.108 0.000 1.069 57 V CA 1.765 64.052 62.300 -0.021 0.000 1.082 57 V CB -1.129 30.704 31.823 0.018 0.000 0.680 57 V HN 0.710 nan 8.190 nan 0.000 0.469 58 c N 0.857 119.324 118.600 -0.222 0.000 2.443 58 c HA -0.037 4.533 4.570 0.000 0.000 0.290 58 c C 2.355 175.987 174.090 -0.764 0.000 1.476 58 c CA 1.123 57.125 56.329 -0.547 0.000 1.772 58 c CB -1.564 40.733 42.510 -0.354 0.000 1.714 58 c HN 0.729 nan 8.230 nan 0.000 0.562 59 S N -1.621 113.860 115.700 -0.365 0.000 2.664 59 S HA 0.256 4.727 4.470 0.000 0.000 0.245 59 S C 0.208 174.766 174.600 -0.071 0.000 1.019 59 S CA -0.410 57.653 58.200 -0.229 0.000 0.996 59 S CB 0.051 63.175 63.200 -0.126 0.000 0.878 59 S HN 0.690 nan 8.310 nan 0.000 0.493 60 Q N 1.421 121.221 119.800 -0.000 0.000 3.042 60 Q HA 0.407 4.748 4.340 0.000 0.000 0.201 60 Q C -0.403 175.729 176.000 0.220 0.000 1.156 60 Q CA -0.843 55.023 55.803 0.106 0.000 0.440 60 Q CB 0.317 29.103 28.738 0.080 0.000 5.406 60 Q HN 0.255 nan 8.270 nan 0.000 0.316 61 K N 2.050 122.544 120.400 0.157 0.000 2.363 61 K HA 0.011 4.332 4.320 0.000 0.000 0.289 61 K C -0.641 175.977 176.600 0.029 0.000 1.063 61 K CA -0.059 56.279 56.287 0.085 0.000 0.967 61 K CB 0.405 32.916 32.500 0.018 0.000 0.987 61 K HN 0.067 nan 8.250 nan 0.000 0.473 62 K N 3.943 124.303 120.400 -0.067 0.000 2.379 62 K HA 0.100 4.420 4.320 0.000 0.000 0.284 62 K C -0.585 175.865 176.600 -0.250 0.000 1.044 62 K CA -0.101 55.961 56.287 -0.374 0.000 0.974 62 K CB 0.576 32.908 32.500 -0.279 0.000 0.962 62 K HN 0.489 nan 8.250 nan 0.000 0.474 63 V N -0.001 119.738 119.914 -0.292 0.000 3.160 63 V HA 0.516 4.636 4.120 0.000 0.000 0.310 63 V C -0.079 175.911 176.094 -0.172 0.000 1.181 63 V CA -1.041 61.152 62.300 -0.178 0.000 1.047 63 V CB 1.661 33.407 31.823 -0.129 0.000 1.068 63 V HN 0.611 nan 8.190 nan 0.000 0.441 64 T N 1.402 115.885 114.554 -0.118 0.000 2.907 64 T HA 0.303 4.653 4.350 0.000 0.000 0.298 64 T C 0.222 174.868 174.700 -0.090 0.000 1.017 64 T CA 0.038 62.081 62.100 -0.096 0.000 1.118 64 T CB 0.352 69.179 68.868 -0.069 0.000 0.948 64 T HN 0.969 nan 8.240 nan 0.000 0.531 65 c N 4.069 122.620 118.600 -0.081 0.000 2.676 65 c HA 0.148 4.718 4.570 0.000 0.000 0.416 65 c C 2.074 176.132 174.090 -0.053 0.000 1.299 65 c CA -0.749 55.539 56.329 -0.069 0.000 2.048 65 c CB 0.079 42.555 42.510 -0.056 0.000 2.713 65 c HN 0.859 nan 8.230 nan 0.000 0.624 66 K N 1.537 121.908 120.400 -0.048 0.000 2.137 66 K HA 0.044 4.365 4.320 0.000 0.000 0.202 66 K C 0.378 176.964 176.600 -0.023 0.000 1.052 66 K CA 0.896 57.164 56.287 -0.031 0.000 0.961 66 K CB -0.163 32.324 32.500 -0.022 0.000 0.741 66 K HN 0.629 nan 8.250 nan 0.000 0.452 67 N N 0.378 119.063 118.700 -0.025 0.000 2.458 67 N HA 0.142 4.882 4.740 0.000 0.000 0.271 67 N C 0.099 175.590 175.510 -0.032 0.000 1.210 67 N CA -0.247 52.790 53.050 -0.022 0.000 0.978 67 N CB 0.542 39.019 38.487 -0.018 0.000 1.206 67 N HN 0.018 nan 8.380 nan 0.000 0.536 68 G N 0.299 109.078 108.800 -0.034 0.000 2.563 68 G HA2 0.307 4.267 3.960 0.000 0.000 0.295 68 G HA3 0.307 4.267 3.960 0.000 0.000 0.295 68 G C -0.128 174.747 174.900 -0.042 0.000 0.874 68 G CA 0.139 45.218 45.100 -0.035 0.000 1.642 68 G HN 0.597 nan 8.290 nan 0.000 0.483 69 Q N 0.129 119.907 119.800 -0.036 0.000 2.975 69 Q HA 0.595 4.936 4.340 0.000 0.000 0.324 69 Q C -0.854 175.131 176.000 -0.026 0.000 0.830 69 Q CA -1.076 54.710 55.803 -0.028 0.000 0.818 69 Q CB 0.422 29.143 28.738 -0.028 0.000 1.440 69 Q HN 0.423 nan 8.270 nan 0.000 0.475 70 T N -2.918 111.628 114.554 -0.013 0.000 2.742 70 T HA 0.564 4.915 4.350 0.000 0.000 0.282 70 T C -0.276 174.417 174.700 -0.012 0.000 1.025 70 T CA -0.324 61.761 62.100 -0.025 0.000 1.020 70 T CB 0.980 69.837 68.868 -0.019 0.000 1.317 70 T HN 0.907 nan 8.240 nan 0.000 0.538 71 N N -0.920 117.757 118.700 -0.040 0.000 2.758 71 N HA -0.142 4.598 4.740 0.000 0.000 0.248 71 N C -0.753 174.752 175.510 -0.010 0.000 1.076 71 N CA 0.040 53.089 53.050 -0.001 0.000 0.696 71 N CB -1.681 36.862 38.487 0.093 0.000 0.979 71 N HN 0.641 nan 8.380 nan 0.000 0.550 72 c N 0.725 119.220 118.600 -0.174 0.000 2.370 72 c HA 0.617 5.188 4.570 0.000 0.000 0.354 72 c C 0.122 173.961 174.090 -0.419 0.000 1.218 72 c CA -0.313 55.928 56.329 -0.147 0.000 2.154 72 c CB 0.077 42.513 42.510 -0.124 0.000 2.391 72 c HN 0.291 nan 8.230 nan 0.000 0.540 73 Y N 0.723 120.990 120.300 -0.055 0.000 2.477 73 Y HA 0.486 5.036 4.550 0.000 0.000 0.347 73 Y C 0.007 175.871 175.900 -0.059 0.000 0.981 73 Y CA -0.488 57.583 58.100 -0.047 0.000 1.033 73 Y CB 1.210 39.649 38.460 -0.036 0.000 1.245 73 Y HN 0.605 nan 8.280 nan 0.000 0.455 74 Q N 1.905 121.744 119.800 0.064 0.000 2.293 74 Q HA 0.485 4.825 4.340 0.000 0.000 0.261 74 Q C -0.616 175.431 176.000 0.079 0.000 0.960 74 Q CA -0.880 54.943 55.803 0.032 0.000 0.882 74 Q CB 1.275 29.999 28.738 -0.024 0.000 1.275 74 Q HN 0.810 nan 8.270 nan 0.000 0.445 75 S N 2.620 118.381 115.700 0.103 0.000 2.549 75 S HA 0.023 4.494 4.470 0.000 0.000 0.286 75 S C 0.814 175.531 174.600 0.195 0.000 1.314 75 S CA -0.016 58.262 58.200 0.129 0.000 1.062 75 S CB 1.007 64.277 63.200 0.115 0.000 0.865 75 S HN 0.856 nan 8.310 nan 0.000 0.498 76 K N 2.027 122.509 120.400 0.138 0.000 2.148 76 K HA 0.007 4.327 4.320 0.000 0.000 0.204 76 K C 0.470 177.207 176.600 0.228 0.000 1.050 76 K CA 0.879 57.249 56.287 0.138 0.000 0.942 76 K CB -0.174 32.373 32.500 0.079 0.000 0.724 76 K HN 0.458 nan 8.250 nan 0.000 0.446 77 S N 0.586 116.387 115.700 0.168 0.000 2.739 77 S HA 0.265 4.735 4.470 0.000 0.000 0.306 77 S C -0.419 174.094 174.600 -0.146 0.000 1.115 77 S CA -0.658 57.583 58.200 0.068 0.000 0.985 77 S CB 1.711 64.925 63.200 0.024 0.000 1.133 77 S HN 0.450 nan 8.310 nan 0.000 0.541 78 T N -0.332 114.033 114.554 -0.314 0.000 2.882 78 T HA 0.684 5.034 4.350 0.000 0.000 0.287 78 T C -0.307 174.310 174.700 -0.139 0.000 1.014 78 T CA -0.541 61.326 62.100 -0.389 0.000 1.049 78 T CB 0.120 68.808 68.868 -0.301 0.000 1.001 78 T HN 0.469 nan 8.240 nan 0.000 0.525 79 M N 0.863 120.416 119.600 -0.079 0.000 2.550 79 M HA 0.419 4.900 4.480 0.000 0.000 0.292 79 M C -0.387 175.923 176.300 0.016 0.000 1.221 79 M CA -0.896 54.399 55.300 -0.008 0.000 0.873 79 M CB 2.888 35.503 32.600 0.026 0.000 1.727 79 M HN 0.553 nan 8.290 nan 0.000 0.459 80 R N 2.376 122.903 120.500 0.045 0.000 2.347 80 R HA 0.576 4.917 4.340 0.000 0.000 0.304 80 R C -0.557 175.808 176.300 0.108 0.000 1.072 80 R CA 0.135 56.288 56.100 0.090 0.000 0.980 80 R CB 0.153 30.525 30.300 0.121 0.000 0.986 80 R HN 0.606 nan 8.270 nan 0.000 0.448 81 I N -2.243 118.390 120.570 0.104 0.000 3.074 81 I HA 0.600 4.770 4.170 0.000 0.000 0.310 81 I C -0.874 175.311 176.117 0.113 0.000 1.153 81 I CA -0.861 60.449 61.300 0.016 0.000 0.993 81 I CB 2.927 40.928 38.000 0.002 0.000 1.237 81 I HN 0.256 nan 8.210 nan 0.000 0.443 82 T N 1.768 116.389 114.554 0.113 0.000 2.840 82 T HA 0.275 4.625 4.350 0.000 0.000 0.287 82 T C -1.151 173.637 174.700 0.147 0.000 0.991 82 T CA -0.293 61.927 62.100 0.201 0.000 0.964 82 T CB 1.135 70.219 68.868 0.360 0.000 0.954 82 T HN 0.659 nan 8.240 nan 0.000 0.438 83 D N 2.217 122.679 120.400 0.104 0.000 2.232 83 D HA 0.324 4.964 4.640 0.000 0.000 0.242 83 D C -0.725 175.647 176.300 0.119 0.000 1.093 83 D CA -0.327 53.711 54.000 0.062 0.000 0.845 83 D CB 0.981 41.812 40.800 0.051 0.000 1.124 83 D HN 0.473 nan 8.370 nan 0.000 0.467 84 c N 4.340 123.001 118.600 0.102 0.000 2.319 84 c HA 0.586 5.157 4.570 0.000 0.000 0.323 84 c C 0.239 174.454 174.090 0.208 0.000 1.277 84 c CA -0.744 55.678 56.329 0.155 0.000 1.517 84 c CB 0.437 42.978 42.510 0.053 0.000 2.206 84 c HN 0.600 nan 8.230 nan 0.000 0.486 85 R N 1.462 122.142 120.500 0.300 0.000 2.628 85 R HA 0.343 4.683 4.340 0.000 0.000 0.288 85 R C -0.473 175.960 176.300 0.222 0.000 0.980 85 R CA -0.384 55.864 56.100 0.247 0.000 0.891 85 R CB 1.176 31.553 30.300 0.128 0.000 1.188 85 R HN 0.781 nan 8.270 nan 0.000 0.450 86 E N 1.323 121.559 120.200 0.059 0.000 2.442 86 E HA -0.021 4.329 4.350 0.000 0.000 0.262 86 E C -0.124 176.397 176.600 -0.132 0.000 1.004 86 E CA 0.458 56.694 56.400 -0.272 0.000 0.928 86 E CB 0.725 30.285 29.700 -0.234 0.000 0.937 86 E HN 0.616 nan 8.360 nan 0.000 0.446 87 T N 0.006 114.463 114.554 -0.162 0.000 2.788 87 T HA 0.204 4.555 4.350 0.000 0.000 0.287 87 T C 1.347 176.008 174.700 -0.066 0.000 1.007 87 T CA -0.393 61.664 62.100 -0.072 0.000 1.005 87 T CB 1.438 70.273 68.868 -0.056 0.000 1.012 87 T HN 0.491 nan 8.240 nan 0.000 0.530 88 G N 0.325 109.104 108.800 -0.035 0.000 2.448 88 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 88 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 88 G C 1.575 176.456 174.900 -0.032 0.000 1.127 88 G CA 0.805 45.888 45.100 -0.027 0.000 0.766 88 G HN 0.990 nan 8.290 nan 0.000 0.552 89 S N -0.593 115.084 115.700 -0.037 0.000 2.593 89 S HA 0.281 4.751 4.470 0.000 0.000 0.217 89 S C 1.089 175.659 174.600 -0.051 0.000 0.966 89 S CA 0.329 58.508 58.200 -0.035 0.000 0.914 89 S CB 0.085 63.269 63.200 -0.028 0.000 0.776 89 S HN 0.162 nan 8.310 nan 0.000 0.523 90 S N 1.804 117.457 115.700 -0.079 0.000 2.537 90 S HA 0.351 4.821 4.470 0.000 0.000 0.286 90 S C -0.450 174.116 174.600 -0.057 0.000 1.299 90 S CA -0.167 57.968 58.200 -0.107 0.000 1.067 90 S CB 0.155 63.229 63.200 -0.209 0.000 0.864 90 S HN 0.587 nan 8.310 nan 0.000 0.494 91 K N 3.628 124.008 120.400 -0.034 0.000 2.616 91 K HA 0.144 4.464 4.320 0.000 0.000 0.255 91 K C -1.576 175.044 176.600 0.034 0.000 0.995 91 K CA -0.673 55.622 56.287 0.012 0.000 0.860 91 K CB 0.843 33.345 32.500 0.003 0.000 1.264 91 K HN 0.692 nan 8.250 nan 0.000 0.451 92 Y N 5.675 125.961 120.300 -0.023 0.000 2.805 92 Y HA -0.003 4.547 4.550 0.000 0.000 0.337 92 Y C -1.313 174.584 175.900 -0.005 0.000 1.252 92 Y CA -0.480 57.615 58.100 -0.008 0.000 1.515 92 Y CB 0.793 39.254 38.460 0.000 0.000 1.305 92 Y HN 0.528 nan 8.280 nan 0.000 0.600 93 P HA 0.006 nan 4.420 nan 0.000 0.245 93 P C -1.034 176.021 177.300 -0.409 0.000 1.212 93 P CA 0.586 62.983 63.100 -1.172 0.000 0.774 93 P CB -0.004 31.144 31.700 -0.920 0.000 0.999 94 N N 0.127 118.697 118.700 -0.216 0.000 3.229 94 N HA 0.166 4.906 4.740 0.000 0.000 0.275 94 N C -0.372 175.102 175.510 -0.059 0.000 1.225 94 N CA -0.473 52.514 53.050 -0.105 0.000 1.119 94 N CB -0.079 38.359 38.487 -0.083 0.000 1.392 94 N HN 0.077 nan 8.380 nan 0.000 0.520 95 c N 1.496 120.083 118.600 -0.021 0.000 2.601 95 c HA 0.680 5.250 4.570 0.000 0.000 0.409 95 c C 0.897 174.928 174.090 -0.098 0.000 1.293 95 c CA -0.557 55.744 56.329 -0.047 0.000 2.101 95 c CB -0.665 41.909 42.510 0.107 0.000 2.639 95 c HN 0.601 nan 8.230 nan 0.000 0.592 96 A N 2.613 125.253 122.820 -0.300 0.000 2.455 96 A HA 0.806 5.126 4.320 0.000 0.000 0.300 96 A C -1.605 175.735 177.584 -0.406 0.000 1.040 96 A CA -0.389 51.534 52.037 -0.190 0.000 0.697 96 A CB 0.803 19.743 19.000 -0.100 0.000 1.265 96 A HN 0.783 nan 8.150 nan 0.000 0.407 97 Y N 0.594 120.915 120.300 0.034 0.000 2.499 97 Y HA 0.570 5.120 4.550 0.000 0.000 0.347 97 Y C 0.219 176.149 175.900 0.050 0.000 0.987 97 Y CA -0.633 57.494 58.100 0.045 0.000 1.044 97 Y CB 2.335 40.830 38.460 0.058 0.000 1.245 97 Y HN 0.702 nan 8.280 nan 0.000 0.461 98 K N 1.546 122.071 120.400 0.209 0.000 2.183 98 K HA 0.485 4.805 4.320 0.000 0.000 0.274 98 K C -1.019 175.685 176.600 0.172 0.000 1.009 98 K CA -0.326 56.048 56.287 0.144 0.000 0.888 98 K CB 0.822 33.379 32.500 0.095 0.000 1.078 98 K HN 0.713 nan 8.250 nan 0.000 0.459 99 T N 2.875 117.519 114.554 0.150 0.000 2.799 99 T HA 0.287 4.637 4.350 0.000 0.000 0.286 99 T C -0.844 173.920 174.700 0.107 0.000 0.973 99 T CA -0.355 61.840 62.100 0.158 0.000 1.035 99 T CB 1.397 70.367 68.868 0.169 0.000 0.932 99 T HN 0.543 nan 8.240 nan 0.000 0.469 100 T N 4.053 118.669 114.554 0.103 0.000 3.031 100 T HA 0.318 4.668 4.350 0.000 0.000 0.305 100 T C -0.528 174.208 174.700 0.061 0.000 0.985 100 T CA -0.732 61.409 62.100 0.069 0.000 1.008 100 T CB 1.411 70.319 68.868 0.066 0.000 1.005 100 T HN 0.487 nan 8.240 nan 0.000 0.444 101 Q N 1.701 121.520 119.800 0.031 0.000 2.235 101 Q HA 0.822 5.163 4.340 0.000 0.000 0.250 101 Q C -0.728 175.289 176.000 0.029 0.000 0.909 101 Q CA -0.724 55.094 55.803 0.024 0.000 0.910 101 Q CB 2.434 31.156 28.738 -0.027 0.000 1.223 101 Q HN 0.453 nan 8.270 nan 0.000 0.432 102 V N 1.433 121.371 119.914 0.040 0.000 3.282 102 V HA 0.284 4.404 4.120 0.000 0.000 0.295 102 V C -1.963 174.151 176.094 0.034 0.000 1.451 102 V CA -0.590 61.729 62.300 0.032 0.000 1.062 102 V CB 2.804 34.650 31.823 0.038 0.000 1.128 102 V HN 0.850 nan 8.190 nan 0.000 0.456 103 E N 2.836 123.047 120.200 0.018 0.000 2.185 103 E HA 0.657 5.007 4.350 0.000 0.000 0.261 103 E C -1.285 175.304 176.600 -0.018 0.000 0.879 103 E CA -0.660 55.740 56.400 -0.000 0.000 0.756 103 E CB 2.113 31.804 29.700 -0.015 0.000 1.152 103 E HN 0.498 nan 8.360 nan 0.000 0.416 104 K N 1.077 121.462 120.400 -0.025 0.000 2.522 104 K HA 0.394 4.714 4.320 0.000 0.000 0.275 104 K C -0.853 175.691 176.600 -0.095 0.000 1.006 104 K CA -0.989 55.280 56.287 -0.031 0.000 0.890 104 K CB 1.687 34.227 32.500 0.067 0.000 1.475 104 K HN 0.446 nan 8.250 nan 0.000 0.441 105 H N 1.316 120.416 119.070 0.050 0.000 2.562 105 H HA 0.278 4.834 4.556 0.000 0.000 0.352 105 H C -0.013 175.341 175.328 0.044 0.000 1.125 105 H CA -0.010 56.062 56.048 0.039 0.000 1.379 105 H CB 0.861 30.635 29.762 0.021 0.000 1.464 105 H HN 0.476 nan 8.280 nan 0.000 0.563 106 I N 0.018 120.668 120.570 0.134 0.000 2.562 106 I HA 0.518 4.688 4.170 0.000 0.000 0.301 106 I C -0.679 175.387 176.117 -0.085 0.000 1.003 106 I CA -0.970 60.346 61.300 0.026 0.000 1.127 106 I CB 1.828 39.878 38.000 0.083 0.000 1.304 106 I HN 0.324 nan 8.210 nan 0.000 0.446 107 I N 6.164 126.570 120.570 -0.274 0.000 2.418 107 I HA 0.462 4.632 4.170 0.000 0.000 0.287 107 I C -0.380 175.503 176.117 -0.390 0.000 1.008 107 I CA -0.934 60.230 61.300 -0.227 0.000 1.104 107 I CB 1.894 39.793 38.000 -0.168 0.000 1.264 107 I HN 0.540 nan 8.210 nan 0.000 0.438 108 V N 2.717 122.507 119.914 -0.207 0.000 2.769 108 V HA 0.902 5.022 4.120 0.000 0.000 0.312 108 V C 0.005 176.095 176.094 -0.007 0.000 1.061 108 V CA -0.754 61.447 62.300 -0.164 0.000 0.931 108 V CB 1.735 33.507 31.823 -0.085 0.000 1.010 108 V HN 0.742 nan 8.190 nan 0.000 0.433 109 A N 2.500 125.337 122.820 0.029 0.000 2.289 109 A HA 0.705 5.026 4.320 0.000 0.000 0.298 109 A C 0.033 177.667 177.584 0.084 0.000 1.208 109 A CA -0.304 51.788 52.037 0.092 0.000 0.845 109 A CB 0.040 19.123 19.000 0.139 0.000 1.125 109 A HN 1.107 nan 8.150 nan 0.000 0.517 110 c N 1.607 120.284 118.600 0.129 0.000 2.397 110 c HA 0.989 5.559 4.570 0.000 0.000 0.343 110 c C 0.958 175.076 174.090 0.046 0.000 1.188 110 c CA 0.220 56.582 56.329 0.054 0.000 1.992 110 c CB 1.099 43.614 42.510 0.009 0.000 2.358 110 c HN 1.203 nan 8.230 nan 0.000 0.518 111 G N -0.313 108.486 108.800 -0.002 0.000 2.600 111 G HA2 0.770 4.730 3.960 0.000 0.000 0.293 111 G HA3 0.770 4.730 3.960 0.000 0.000 0.293 111 G C -0.544 174.346 174.900 -0.018 0.000 1.408 111 G CA 0.506 45.607 45.100 0.002 0.000 0.782 111 G HN 1.856 nan 8.290 nan 0.000 0.482 112 G N -0.758 108.035 108.800 -0.011 0.000 2.728 112 G HA2 0.344 4.305 3.960 0.000 0.000 0.294 112 G HA3 0.344 4.305 3.960 0.000 0.000 0.294 112 G C -0.811 174.079 174.900 -0.016 0.000 1.342 112 G CA 0.082 45.172 45.100 -0.016 0.000 0.866 112 G HN 1.059 nan 8.290 nan 0.000 0.534 113 K N 1.020 121.410 120.400 -0.017 0.000 2.687 113 K HA 0.443 4.763 4.320 0.000 0.000 0.249 113 K C -2.181 174.408 176.600 -0.019 0.000 0.994 113 K CA -1.100 55.177 56.287 -0.017 0.000 0.913 113 K CB 1.179 33.672 32.500 -0.011 0.000 1.202 113 K HN 0.578 nan 8.250 nan 0.000 0.460 114 P HA 0.079 nan 4.420 nan 0.000 0.268 114 P C -0.465 176.810 177.300 -0.042 0.000 1.208 114 P CA -0.206 62.874 63.100 -0.033 0.000 0.777 114 P CB 0.586 32.266 31.700 -0.034 0.000 0.875 115 S N 0.740 116.405 115.700 -0.057 0.000 2.498 115 S HA 0.374 4.844 4.470 0.000 0.000 0.281 115 S C -0.095 174.454 174.600 -0.085 0.000 1.265 115 S CA -0.546 57.610 58.200 -0.073 0.000 1.071 115 S CB -0.620 62.513 63.200 -0.111 0.000 0.894 115 S HN 0.355 nan 8.310 nan 0.000 0.491 116 V N 3.292 123.165 119.914 -0.068 0.000 3.078 116 V HA 0.747 4.867 4.120 0.000 0.000 0.311 116 V C -3.040 173.020 176.094 -0.057 0.000 1.138 116 V CA -2.990 59.272 62.300 -0.062 0.000 1.007 116 V CB 1.306 33.101 31.823 -0.047 0.000 1.045 116 V HN 0.555 nan 8.190 nan 0.000 0.432 117 P HA 0.283 nan 4.420 nan 0.000 0.271 117 P C 0.536 177.793 177.300 -0.071 0.000 1.226 117 P CA 0.260 63.338 63.100 -0.037 0.000 0.765 117 P CB 1.031 32.726 31.700 -0.008 0.000 0.835 118 V N 0.160 119.998 119.914 -0.126 0.000 3.539 118 V HA 0.331 4.451 4.120 0.000 0.000 0.262 118 V C 0.207 175.987 176.094 -0.523 0.000 1.381 118 V CA 0.669 62.785 62.300 -0.306 0.000 1.060 118 V CB -0.402 31.206 31.823 -0.358 0.000 0.842 118 V HN 0.424 nan 8.190 nan 0.000 0.445 119 H N -0.366 118.723 119.070 0.031 0.000 2.930 119 H HA 0.534 5.090 4.556 0.000 0.000 0.371 119 H C -1.853 173.509 175.328 0.057 0.000 1.169 119 H CA -0.994 55.081 56.048 0.045 0.000 1.157 119 H CB 2.369 32.146 29.762 0.025 0.000 1.789 119 H HN 0.256 nan 8.280 nan 0.000 0.547 120 F N 1.637 121.648 119.950 0.102 0.000 2.405 120 F HA 0.133 4.660 4.527 0.000 0.000 0.355 120 F C 0.912 176.736 175.800 0.040 0.000 1.121 120 F CA -0.189 57.833 58.000 0.037 0.000 1.112 120 F CB 0.838 39.826 39.000 -0.020 0.000 1.126 120 F HN 0.593 nan 8.300 nan 0.000 0.481 121 D N 3.581 123.770 120.400 -0.351 0.000 2.290 121 D HA 0.438 5.078 4.640 0.000 0.000 0.224 121 D C -0.368 175.879 176.300 -0.088 0.000 0.967 121 D CA 1.071 54.978 54.000 -0.154 0.000 0.893 121 D CB 0.465 41.167 40.800 -0.163 0.000 1.037 121 D HN 0.637 nan 8.370 nan 0.000 0.477 122 A N -1.039 121.607 122.820 -0.290 0.000 2.522 122 A HA 0.547 4.868 4.320 0.000 0.000 0.291 122 A C -1.431 176.160 177.584 0.011 0.000 1.039 122 A CA -0.301 51.752 52.037 0.028 0.000 0.643 122 A CB 0.715 19.725 19.000 0.017 0.000 1.310 122 A HN 0.226 nan 8.150 nan 0.000 0.436 123 S N -0.355 115.464 115.700 0.199 0.000 2.503 123 S HA 0.836 5.306 4.470 0.000 0.000 0.301 123 S C -0.433 174.242 174.600 0.124 0.000 1.087 123 S CA -0.129 58.186 58.200 0.191 0.000 1.042 123 S CB 1.281 64.637 63.200 0.259 0.000 1.043 123 S HN 2.304 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.991 119.914 0.128 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.368 62.300 0.113 0.000 1.235 124 V CB 0.000 31.859 31.823 0.061 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556