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 3fl1_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSPA SSSNYcNLMM XXRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF 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 0.000 176.605 176.600 0.009 0.000 0.988 1 K CA 0.000 56.291 56.287 0.006 0.000 0.838 1 K CB 0.000 32.504 32.500 0.007 0.000 1.064 2 E N 2.504 122.710 120.200 0.010 0.000 2.529 2 E HA -0.014 4.337 4.350 0.002 0.000 0.259 2 E C -0.076 176.536 176.600 0.020 0.000 0.966 2 E CA 0.380 56.788 56.400 0.014 0.000 0.937 2 E CB 0.584 30.291 29.700 0.012 0.000 0.923 2 E HN 0.542 nan 8.360 nan 0.000 0.468 3 T N 1.495 116.063 114.554 0.024 0.000 2.813 3 T HA 0.312 4.663 4.350 0.002 0.000 0.297 3 T C 1.254 175.979 174.700 0.042 0.000 1.036 3 T CA -0.234 61.882 62.100 0.027 0.000 1.044 3 T CB 1.536 70.419 68.868 0.025 0.000 0.993 3 T HN 0.532 nan 8.240 nan 0.000 0.535 4 A N 1.661 124.507 122.820 0.043 0.000 1.908 4 A HA 0.100 4.421 4.320 0.002 0.000 0.218 4 A C 2.674 180.314 177.584 0.093 0.000 1.181 4 A CA 2.027 54.102 52.037 0.063 0.000 0.627 4 A CB -1.583 17.443 19.000 0.044 0.000 0.818 4 A HN 1.277 nan 8.150 nan 0.000 0.445 5 A N -0.267 122.592 122.820 0.064 0.000 1.877 5 A HA 0.142 4.463 4.320 0.002 0.000 0.216 5 A C 2.506 180.171 177.584 0.136 0.000 1.186 5 A CA 2.225 54.310 52.037 0.080 0.000 0.620 5 A CB -1.010 18.010 19.000 0.033 0.000 0.822 5 A HN 1.111 nan 8.150 nan 0.000 0.443 6 A N -0.405 122.469 122.820 0.090 0.000 1.968 6 A HA -0.093 4.228 4.320 0.002 0.000 0.217 6 A C 2.085 179.719 177.584 0.083 0.000 1.169 6 A CA 1.862 53.948 52.037 0.081 0.000 0.638 6 A CB -0.408 18.619 19.000 0.045 0.000 0.812 6 A HN 0.579 nan 8.150 nan 0.000 0.446 7 K N -1.167 119.284 120.400 0.084 0.000 2.057 7 K HA -0.182 4.139 4.320 0.002 0.000 0.207 7 K C 1.748 178.394 176.600 0.077 0.000 1.049 7 K CA 1.771 58.093 56.287 0.057 0.000 0.931 7 K CB -0.374 32.162 32.500 0.060 0.000 0.714 7 K HN 0.399 nan 8.250 nan 0.000 0.440 8 F N 2.025 122.000 119.950 0.042 0.000 2.134 8 F HA -0.141 4.387 4.527 0.002 0.000 0.299 8 F C 1.797 177.645 175.800 0.079 0.000 1.097 8 F CA 1.701 59.774 58.000 0.122 0.000 1.264 8 F CB -0.014 39.061 39.000 0.126 0.000 1.001 8 F HN 0.135 nan 8.300 nan 0.000 0.479 9 E N -0.074 120.260 120.200 0.224 0.000 2.106 9 E HA -0.246 4.105 4.350 0.002 0.000 0.192 9 E C 2.318 178.880 176.600 -0.062 0.000 0.984 9 E CA 1.083 57.545 56.400 0.104 0.000 0.806 9 E CB -0.231 29.548 29.700 0.131 0.000 0.750 9 E HN 0.417 nan 8.360 nan 0.000 0.458 10 R N 1.005 121.464 120.500 -0.068 0.000 2.066 10 R HA -0.146 4.195 4.340 0.002 0.000 0.232 10 R C 2.154 178.321 176.300 -0.221 0.000 1.131 10 R CA 1.488 57.522 56.100 -0.110 0.000 0.955 10 R CB 0.043 30.297 30.300 -0.076 0.000 0.851 10 R HN 0.153 nan 8.270 nan 0.000 0.432 11 Q N -1.257 118.323 119.800 -0.367 0.000 2.230 11 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 11 Q C 1.034 176.530 176.000 -0.840 0.000 0.963 11 Q CA 0.944 56.355 55.803 -0.654 0.000 0.866 11 Q CB 0.316 28.473 28.738 -0.969 0.000 0.931 11 Q HN 0.613 nan 8.270 nan 0.000 0.452 12 H N -2.136 116.690 119.070 -0.407 0.000 3.457 12 H HA 0.231 4.788 4.556 0.001 0.000 0.255 12 H C 0.189 175.336 175.328 -0.302 0.000 1.082 12 H CA -0.040 55.732 56.048 -0.460 0.000 1.189 12 H CB 0.825 30.023 29.762 -0.938 0.000 1.511 12 H HN 0.084 nan 8.280 nan 0.000 0.527 13 M N 1.715 121.230 119.600 -0.142 0.000 2.108 13 M HA 0.181 4.662 4.480 0.002 0.000 0.354 13 M C -0.481 175.801 176.300 -0.030 0.000 1.229 13 M CA -0.023 55.255 55.300 -0.035 0.000 1.081 13 M CB 0.920 33.537 32.600 0.027 0.000 1.606 13 M HN 0.034 nan 8.290 nan 0.000 0.467 14 D N 1.983 122.375 120.400 -0.014 0.000 2.714 14 D HA 0.210 4.851 4.640 0.002 0.000 0.264 14 D C -0.930 175.369 176.300 -0.001 0.000 1.231 14 D CA -0.058 53.934 54.000 -0.013 0.000 0.802 14 D CB 0.773 41.559 40.800 -0.024 0.000 1.319 14 D HN 0.366 nan 8.370 nan 0.000 0.528 15 S N 0.874 116.579 115.700 0.008 0.000 2.537 15 S HA 0.294 4.765 4.470 0.002 0.000 0.286 15 S C 0.545 175.148 174.600 0.005 0.000 1.299 15 S CA -0.494 57.713 58.200 0.011 0.000 1.067 15 S CB 0.640 63.851 63.200 0.017 0.000 0.864 15 S HN 0.498 nan 8.310 nan 0.000 0.494 16 S N 2.462 118.165 115.700 0.004 0.000 2.592 16 S HA 0.427 4.898 4.470 0.002 0.000 0.271 16 S C 0.696 175.298 174.600 0.004 0.000 1.326 16 S CA -0.937 57.264 58.200 0.002 0.000 1.024 16 S CB 0.421 63.621 63.200 0.000 0.000 0.921 16 S HN 0.798 nan 8.310 nan 0.000 0.527 17 T N -1.283 113.273 114.554 0.003 0.000 2.754 17 T HA 0.285 4.635 4.350 0.002 0.000 0.286 17 T C 1.316 176.020 174.700 0.006 0.000 0.997 17 T CA -0.061 62.041 62.100 0.004 0.000 0.982 17 T CB 0.789 69.658 68.868 0.002 0.000 1.027 17 T HN 0.642 nan 8.240 nan 0.000 0.529 18 S N 0.623 116.328 115.700 0.007 0.000 2.371 18 S HA 0.046 4.517 4.470 0.002 0.000 0.224 18 S C -0.717 173.890 174.600 0.011 0.000 1.029 18 S CA 0.750 58.956 58.200 0.010 0.000 0.978 18 S CB -1.601 61.605 63.200 0.010 0.000 0.833 18 S HN 0.670 nan 8.310 nan 0.000 0.466 19 P HA 0.028 nan 4.420 nan 0.000 0.216 19 P C 1.036 178.341 177.300 0.008 0.000 1.150 19 P CA 1.530 64.634 63.100 0.007 0.000 0.837 19 P CB -0.146 31.555 31.700 0.002 0.000 0.786 20 A N -0.871 121.953 122.820 0.006 0.000 2.251 20 A HA 0.144 4.465 4.320 0.002 0.000 0.209 20 A C 1.093 178.683 177.584 0.011 0.000 1.187 20 A CA 0.151 52.192 52.037 0.006 0.000 0.823 20 A CB -0.957 18.043 19.000 0.001 0.000 0.846 20 A HN 0.293 nan 8.150 nan 0.000 0.486 21 S N -0.148 115.561 115.700 0.015 0.000 2.603 21 S HA 0.252 4.723 4.470 0.002 0.000 0.268 21 S C 1.216 175.833 174.600 0.028 0.000 1.317 21 S CA 0.212 58.422 58.200 0.016 0.000 1.012 21 S CB 1.115 64.325 63.200 0.016 0.000 0.926 21 S HN 0.601 nan 8.310 nan 0.000 0.539 22 S N 1.545 117.254 115.700 0.015 0.000 2.419 22 S HA -0.160 4.311 4.470 0.002 0.000 0.233 22 S C 2.011 176.647 174.600 0.059 0.000 1.016 22 S CA 1.034 59.244 58.200 0.018 0.000 0.974 22 S CB -1.238 61.937 63.200 -0.041 0.000 0.786 22 S HN 1.151 nan 8.310 nan 0.000 0.492 23 S N 2.558 118.287 115.700 0.049 0.000 2.465 23 S HA -0.070 4.401 4.470 0.002 0.000 0.241 23 S C 1.368 176.023 174.600 0.092 0.000 1.000 23 S CA 0.969 59.208 58.200 0.065 0.000 0.964 23 S CB -0.549 62.679 63.200 0.046 0.000 0.763 23 S HN 0.492 nan 8.310 nan 0.000 0.512 24 N N 0.001 118.753 118.700 0.088 0.000 2.280 24 N HA 0.146 4.887 4.740 0.002 0.000 0.192 24 N C 0.820 176.388 175.510 0.097 0.000 1.109 24 N CA 0.183 53.283 53.050 0.082 0.000 0.855 24 N CB -0.302 38.213 38.487 0.048 0.000 0.974 24 N HN 0.651 nan 8.380 nan 0.000 0.482 25 Y N 1.129 121.415 120.300 -0.025 0.000 2.081 25 Y HA -0.328 4.223 4.550 0.001 0.000 0.280 25 Y C 2.279 178.127 175.900 -0.086 0.000 1.163 25 Y CA 1.765 59.823 58.100 -0.069 0.000 1.135 25 Y CB -0.375 38.040 38.460 -0.074 0.000 0.970 25 Y HN 0.038 nan 8.280 nan 0.000 0.498 26 c N 1.004 119.683 118.600 0.132 0.000 2.429 26 c HA -0.190 4.381 4.570 0.002 0.000 0.277 26 c C 2.499 176.519 174.090 -0.116 0.000 1.262 26 c CA 1.326 57.628 56.329 -0.044 0.000 1.733 26 c CB -1.405 41.188 42.510 0.140 0.000 2.010 26 c HN 0.650 nan 8.230 nan 0.000 0.483 27 N N 0.946 119.673 118.700 0.046 0.000 2.104 27 N HA -0.115 4.626 4.740 0.002 0.000 0.190 27 N C 1.495 176.988 175.510 -0.027 0.000 1.024 27 N CA 1.094 54.206 53.050 0.104 0.000 0.853 27 N CB -0.614 37.940 38.487 0.111 0.000 1.008 27 N HN 0.445 nan 8.380 nan 0.000 0.424 28 L N 0.369 121.524 121.223 -0.112 0.000 2.044 28 L HA 0.017 4.358 4.340 0.002 0.000 0.205 28 L C 2.065 178.787 176.870 -0.247 0.000 1.075 28 L CA 1.383 56.132 54.840 -0.153 0.000 0.747 28 L CB -0.406 41.554 42.059 -0.165 0.000 0.903 28 L HN 0.012 nan 8.230 nan 0.000 0.435 29 M N -0.866 118.453 119.600 -0.468 0.000 2.099 29 M HA -0.070 4.410 4.480 0.002 0.000 0.262 29 M C 1.306 177.430 176.300 -0.294 0.000 1.067 29 M CA 1.006 55.945 55.300 -0.601 0.000 1.124 29 M CB -0.905 30.878 32.600 -1.361 0.000 1.353 29 M HN 0.206 nan 8.290 nan 0.000 0.410 34 N N 1.008 119.721 118.700 0.022 0.000 2.754 34 N HA -0.162 4.579 4.740 0.002 0.000 0.248 34 N C 0.316 175.850 175.510 0.040 0.000 1.093 34 N CA 0.874 53.943 53.050 0.032 0.000 0.699 34 N CB -1.485 37.019 38.487 0.028 0.000 1.016 34 N HN 0.359 nan 8.380 nan 0.000 0.552 35 L N -0.755 120.493 121.223 0.041 0.000 2.667 35 L HA 0.160 4.501 4.340 0.002 0.000 0.232 35 L C 1.456 178.383 176.870 0.095 0.000 1.138 35 L CA 0.900 55.765 54.840 0.042 0.000 0.921 35 L CB 0.106 42.165 42.059 0.000 0.000 1.180 35 L HN 0.274 nan 8.230 nan 0.000 0.487 36 T N -6.185 108.447 114.554 0.130 0.000 3.231 36 T HA 0.170 4.521 4.350 0.002 0.000 0.292 36 T C 1.412 176.274 174.700 0.269 0.000 1.001 36 T CA -0.456 61.776 62.100 0.220 0.000 0.920 36 T CB 0.291 69.299 68.868 0.233 0.000 1.140 36 T HN -0.168 nan 8.240 nan 0.000 0.525 37 K N 1.778 122.290 120.400 0.186 0.000 2.155 37 K HA 0.063 4.384 4.320 0.002 0.000 0.203 37 K C 1.113 177.881 176.600 0.280 0.000 1.052 37 K CA 1.090 57.499 56.287 0.203 0.000 0.948 37 K CB -0.047 32.518 32.500 0.108 0.000 0.728 37 K HN 0.393 nan 8.250 nan 0.000 0.448 38 D N -0.536 119.926 120.400 0.104 0.000 2.431 38 D HA 0.005 4.646 4.640 0.002 0.000 0.227 38 D C 0.612 176.500 176.300 -0.687 0.000 1.030 38 D CA 0.326 54.240 54.000 -0.143 0.000 0.897 38 D CB 0.898 41.645 40.800 -0.088 0.000 1.058 38 D HN 0.089 nan 8.370 nan 0.000 0.500 39 R N -0.290 119.940 120.500 -0.450 0.000 2.728 39 R HA 0.223 4.564 4.340 0.002 0.000 0.274 39 R C -1.696 174.616 176.300 0.020 0.000 1.030 39 R CA -0.509 55.291 56.100 -0.500 0.000 0.876 39 R CB 0.127 30.228 30.300 -0.332 0.000 1.259 39 R HN -0.100 nan 8.270 nan 0.000 0.468 40 c N 2.164 120.840 118.600 0.127 0.000 2.555 40 c HA 0.297 4.868 4.570 0.002 0.000 0.385 40 c C 0.774 174.974 174.090 0.183 0.000 1.296 40 c CA -0.305 56.149 56.329 0.208 0.000 1.757 40 c CB -0.594 41.988 42.510 0.120 0.000 2.445 40 c HN 0.612 nan 8.230 nan 0.000 0.571 41 K N 5.807 126.349 120.400 0.236 0.000 2.412 41 K HA 0.062 4.383 4.320 0.002 0.000 0.284 41 K C -1.048 175.697 176.600 0.242 0.000 1.046 41 K CA -0.845 55.540 56.287 0.164 0.000 0.999 41 K CB 0.852 33.412 32.500 0.100 0.000 0.941 41 K HN 0.431 nan 8.250 nan 0.000 0.474 42 P HA -0.143 nan 4.420 nan 0.000 0.215 42 P C -0.138 177.279 177.300 0.195 0.000 1.157 42 P CA 0.937 64.126 63.100 0.149 0.000 0.868 42 P CB 0.219 31.967 31.700 0.079 0.000 0.788 43 V N -0.794 119.200 119.914 0.133 0.000 2.925 43 V HA 0.546 4.667 4.120 0.002 0.000 0.311 43 V C -0.722 175.367 176.094 -0.008 0.000 1.104 43 V CA -0.659 61.696 62.300 0.091 0.000 0.954 43 V CB 1.918 33.781 31.823 0.066 0.000 1.022 43 V HN 0.061 nan 8.190 nan 0.000 0.427 44 N N 0.585 119.225 118.700 -0.100 0.000 2.555 44 N HA 0.573 5.314 4.740 0.002 0.000 0.265 44 N C -1.359 173.890 175.510 -0.435 0.000 1.135 44 N CA -0.249 52.625 53.050 -0.294 0.000 0.925 44 N CB 2.401 40.673 38.487 -0.357 0.000 1.662 44 N HN 0.675 nan 8.380 nan 0.000 0.489 45 T N 2.321 116.441 114.554 -0.724 0.000 2.829 45 T HA 0.543 4.894 4.350 0.002 0.000 0.280 45 T C -1.069 173.055 174.700 -0.960 0.000 0.999 45 T CA -0.180 61.460 62.100 -0.768 0.000 0.983 45 T CB 0.345 68.514 68.868 -1.166 0.000 0.968 45 T HN 0.257 nan 8.240 nan 0.000 0.446 46 F N 1.498 121.238 119.950 -0.350 0.000 2.450 46 F HA 0.614 5.142 4.527 0.001 0.000 0.332 46 F C 0.018 175.529 175.800 -0.482 0.000 1.093 46 F CA -0.898 56.920 58.000 -0.304 0.000 1.003 46 F CB 1.516 40.481 39.000 -0.059 0.000 1.151 46 F HN 0.160 nan 8.300 nan 0.000 0.474 47 V N 3.505 123.268 119.914 -0.251 0.000 2.448 47 V HA 0.223 4.344 4.120 0.002 0.000 0.295 47 V C 0.208 176.130 176.094 -0.286 0.000 1.025 47 V CA -0.709 61.426 62.300 -0.275 0.000 0.859 47 V CB 1.286 33.070 31.823 -0.065 0.000 0.988 47 V HN 0.746 nan 8.190 nan 0.000 0.431 48 H N 1.518 120.621 119.070 0.055 0.000 2.529 48 H HA 0.288 4.845 4.556 0.001 0.000 0.277 48 H C 0.620 175.964 175.328 0.027 0.000 1.004 48 H CA -0.168 55.902 56.048 0.036 0.000 1.167 48 H CB 0.531 30.294 29.762 0.000 0.000 1.445 48 H HN 0.581 nan 8.280 nan 0.000 0.554 49 E N 1.366 121.621 120.200 0.092 0.000 2.376 49 E HA 0.094 4.445 4.350 0.002 0.000 0.254 49 E C 0.754 177.388 176.600 0.058 0.000 1.213 49 E CA -0.236 56.204 56.400 0.067 0.000 0.945 49 E CB 0.955 30.683 29.700 0.047 0.000 1.057 49 E HN 0.249 nan 8.360 nan 0.000 0.479 50 S N 0.019 115.746 115.700 0.045 0.000 2.589 50 S HA -0.013 4.458 4.470 0.002 0.000 0.265 50 S C 1.139 175.760 174.600 0.034 0.000 1.342 50 S CA -0.578 57.645 58.200 0.039 0.000 1.005 50 S CB 0.530 63.749 63.200 0.031 0.000 0.909 50 S HN 0.474 nan 8.310 nan 0.000 0.555 51 L N 1.968 123.210 121.223 0.031 0.000 2.083 51 L HA 0.069 4.410 4.340 0.002 0.000 0.209 51 L C 2.594 179.474 176.870 0.017 0.000 1.083 51 L CA 2.275 57.130 54.840 0.024 0.000 0.752 51 L CB -1.631 40.442 42.059 0.022 0.000 0.899 51 L HN 0.951 nan 8.230 nan 0.000 0.433 52 A N -0.677 122.154 122.820 0.018 0.000 1.883 52 A HA -0.243 4.078 4.320 0.002 0.000 0.217 52 A C 2.009 179.601 177.584 0.014 0.000 1.186 52 A CA 2.044 54.089 52.037 0.014 0.000 0.624 52 A CB -0.880 18.130 19.000 0.017 0.000 0.822 52 A HN 0.517 nan 8.150 nan 0.000 0.444 53 D N -0.518 119.894 120.400 0.020 0.000 2.178 53 D HA -0.069 4.572 4.640 0.002 0.000 0.202 53 D C 2.047 178.356 176.300 0.014 0.000 0.974 53 D CA 1.267 55.280 54.000 0.022 0.000 0.841 53 D CB -0.321 40.497 40.800 0.030 0.000 0.953 53 D HN 0.235 nan 8.370 nan 0.000 0.478 54 V N 0.714 120.637 119.914 0.014 0.000 2.307 54 V HA -0.219 3.902 4.120 0.002 0.000 0.245 54 V C 2.414 178.498 176.094 -0.016 0.000 1.045 54 V CA 1.439 63.743 62.300 0.008 0.000 1.024 54 V CB -0.521 31.316 31.823 0.023 0.000 0.651 54 V HN 0.169 nan 8.190 nan 0.000 0.449 55 Q N -0.113 119.677 119.800 -0.016 0.000 2.181 55 Q HA -0.175 4.166 4.340 0.002 0.000 0.205 55 Q C 2.334 178.305 176.000 -0.047 0.000 0.980 55 Q CA 1.608 57.389 55.803 -0.035 0.000 0.862 55 Q CB -0.395 28.331 28.738 -0.019 0.000 0.905 55 Q HN 0.686 nan 8.270 nan 0.000 0.429 56 A N 0.206 123.009 122.820 -0.028 0.000 2.070 56 A HA -0.111 4.210 4.320 0.002 0.000 0.220 56 A C 2.187 179.732 177.584 -0.065 0.000 1.159 56 A CA 0.952 52.972 52.037 -0.028 0.000 0.656 56 A CB -0.385 18.618 19.000 0.005 0.000 0.800 56 A HN 0.221 nan 8.150 nan 0.000 0.453 57 V N -1.038 118.830 119.914 -0.077 0.000 2.720 57 V HA -0.288 3.833 4.120 0.002 0.000 0.256 57 V C 2.270 178.259 176.094 -0.175 0.000 1.082 57 V CA 1.714 63.950 62.300 -0.108 0.000 1.101 57 V CB -1.156 30.624 31.823 -0.072 0.000 0.693 57 V HN 0.706 nan 8.190 nan 0.000 0.479 58 c N 0.848 119.305 118.600 -0.237 0.000 2.466 58 c HA -0.015 4.556 4.570 0.002 0.000 0.283 58 c C 2.257 175.953 174.090 -0.656 0.000 1.472 58 c CA 1.043 57.070 56.329 -0.504 0.000 1.765 58 c CB -1.522 40.775 42.510 -0.354 0.000 1.724 58 c HN 0.717 nan 8.230 nan 0.000 0.560 59 S N -1.461 114.045 115.700 -0.323 0.000 2.664 59 S HA 0.254 4.725 4.470 0.002 0.000 0.245 59 S C 0.254 174.800 174.600 -0.090 0.000 1.019 59 S CA -0.428 57.646 58.200 -0.210 0.000 0.996 59 S CB 0.014 63.170 63.200 -0.073 0.000 0.878 59 S HN 0.684 nan 8.310 nan 0.000 0.493 60 Q N 1.167 120.872 119.800 -0.158 0.000 3.076 60 Q HA 0.418 4.759 4.340 0.002 0.000 0.212 60 Q C -0.428 175.466 176.000 -0.177 0.000 1.168 60 Q CA -0.773 54.800 55.803 -0.385 0.000 0.333 60 Q CB 0.080 28.339 28.738 -0.797 0.000 5.777 60 Q HN 0.138 nan 8.270 nan 0.000 0.315 61 K N 2.186 122.355 120.400 -0.384 0.000 2.292 61 K HA 0.084 4.405 4.320 0.002 0.000 0.290 61 K C -0.794 175.805 176.600 -0.001 0.000 1.083 61 K CA 0.013 56.275 56.287 -0.040 0.000 0.918 61 K CB -0.160 32.316 32.500 -0.039 0.000 1.089 61 K HN 0.249 nan 8.250 nan 0.000 0.473 62 N N 3.241 121.938 118.700 -0.004 0.000 2.468 62 N HA 0.144 4.885 4.740 0.002 0.000 0.265 62 N C -0.942 174.414 175.510 -0.257 0.000 1.199 62 N CA -0.113 52.720 53.050 -0.362 0.000 0.928 62 N CB 0.439 38.798 38.487 -0.215 0.000 1.059 62 N HN 0.331 nan 8.380 nan 0.000 0.467 63 V N 0.098 119.820 119.914 -0.320 0.000 3.160 63 V HA 0.903 5.023 4.120 0.002 0.000 0.310 63 V C -0.070 175.915 176.094 -0.182 0.000 1.181 63 V CA -1.378 60.809 62.300 -0.189 0.000 1.047 63 V CB 0.991 32.727 31.823 -0.145 0.000 1.068 63 V HN 0.720 nan 8.190 nan 0.000 0.441 64 A N 0.510 123.259 122.820 -0.118 0.000 2.407 64 A HA 0.567 4.888 4.320 0.002 0.000 0.248 64 A C 0.400 177.932 177.584 -0.088 0.000 1.082 64 A CA -0.062 51.918 52.037 -0.096 0.000 0.785 64 A CB -0.124 18.838 19.000 -0.063 0.000 1.020 64 A HN 1.178 nan 8.150 nan 0.000 0.489 65 c N 1.356 119.912 118.600 -0.073 0.000 2.520 65 c HA 0.234 4.805 4.570 0.002 0.000 0.376 65 c C 1.976 176.051 174.090 -0.025 0.000 1.268 65 c CA -0.523 55.781 56.329 -0.042 0.000 2.414 65 c CB 0.480 42.973 42.510 -0.029 0.000 2.521 65 c HN 1.026 nan 8.230 nan 0.000 0.618 66 K N 1.278 121.678 120.400 -0.000 0.000 2.209 66 K HA -0.157 4.164 4.320 0.002 0.000 0.204 66 K C 1.442 178.035 176.600 -0.011 0.000 1.048 66 K CA 1.834 58.121 56.287 0.000 0.000 0.940 66 K CB -0.259 32.256 32.500 0.024 0.000 0.729 66 K HN 0.795 nan 8.250 nan 0.000 0.451 67 N N -0.960 117.725 118.700 -0.025 0.000 2.398 67 N HA -0.011 4.730 4.740 0.002 0.000 0.188 67 N C 1.003 176.491 175.510 -0.036 0.000 1.122 67 N CA 0.439 53.465 53.050 -0.039 0.000 0.866 67 N CB 0.651 39.095 38.487 -0.072 0.000 0.970 67 N HN 0.151 nan 8.380 nan 0.000 0.462 68 G N 0.056 108.836 108.800 -0.033 0.000 2.232 68 G HA2 -0.272 3.689 3.960 0.002 0.000 0.226 68 G HA3 -0.272 3.689 3.960 0.002 0.000 0.226 68 G C -0.009 174.871 174.900 -0.034 0.000 0.996 68 G CA -0.240 44.841 45.100 -0.031 0.000 0.626 68 G HN 0.421 nan 8.290 nan 0.000 0.509 69 Q N 0.134 119.911 119.800 -0.038 0.000 2.407 69 Q HA 0.522 4.863 4.340 0.002 0.000 0.214 69 Q C 1.210 177.183 176.000 -0.045 0.000 1.043 69 Q CA 0.760 56.543 55.803 -0.034 0.000 0.983 69 Q CB 0.555 29.274 28.738 -0.031 0.000 1.211 69 Q HN 0.481 nan 8.270 nan 0.000 0.564 70 T N -2.517 112.013 114.554 -0.039 0.000 3.339 70 T HA 0.101 4.452 4.350 0.002 0.000 0.292 70 T C 0.135 174.786 174.700 -0.083 0.000 1.012 70 T CA -0.551 61.505 62.100 -0.073 0.000 0.937 70 T CB -0.199 68.633 68.868 -0.060 0.000 1.164 70 T HN 0.595 nan 8.240 nan 0.000 0.509 71 N N 0.390 119.078 118.700 -0.019 0.000 2.327 71 N HA 0.147 4.888 4.740 0.002 0.000 0.231 71 N C -0.289 175.217 175.510 -0.006 0.000 1.130 71 N CA -0.423 52.690 53.050 0.104 0.000 0.845 71 N CB -0.657 37.951 38.487 0.201 0.000 1.073 71 N HN 0.320 nan 8.380 nan 0.000 0.496 72 c N 0.688 119.147 118.600 -0.234 0.000 2.370 72 c HA 0.560 5.131 4.570 0.002 0.000 0.354 72 c C -0.589 173.112 174.090 -0.648 0.000 1.218 72 c CA -0.376 55.807 56.329 -0.244 0.000 2.154 72 c CB -0.508 41.908 42.510 -0.157 0.000 2.391 72 c HN 0.396 nan 8.230 nan 0.000 0.540 73 Y N 0.811 121.054 120.300 -0.095 0.000 2.457 73 Y HA 0.458 5.010 4.550 0.002 0.000 0.343 73 Y C -0.016 175.787 175.900 -0.160 0.000 0.994 73 Y CA -0.464 57.568 58.100 -0.114 0.000 1.031 73 Y CB 1.156 39.553 38.460 -0.104 0.000 1.246 73 Y HN 0.595 nan 8.280 nan 0.000 0.449 74 Q N 2.068 121.834 119.800 -0.057 0.000 2.282 74 Q HA 0.507 4.848 4.340 0.002 0.000 0.260 74 Q C -0.577 175.352 176.000 -0.119 0.000 0.964 74 Q CA -0.837 54.913 55.803 -0.088 0.000 0.880 74 Q CB 1.472 30.149 28.738 -0.102 0.000 1.286 74 Q HN 0.841 nan 8.270 nan 0.000 0.445 75 S N 2.538 118.210 115.700 -0.047 0.000 2.572 75 S HA 0.057 4.528 4.470 0.002 0.000 0.279 75 S C 0.434 175.075 174.600 0.068 0.000 1.341 75 S CA -0.321 57.854 58.200 -0.042 0.000 1.043 75 S CB 0.310 63.540 63.200 0.049 0.000 0.887 75 S HN 0.644 nan 8.310 nan 0.000 0.516 76 Y N 1.465 121.852 120.300 0.145 0.000 2.314 76 Y HA 0.129 4.679 4.550 0.001 0.000 0.293 76 Y C 1.582 177.630 175.900 0.246 0.000 1.129 76 Y CA 0.324 58.512 58.100 0.147 0.000 1.201 76 Y CB -0.383 38.130 38.460 0.089 0.000 0.999 76 Y HN 0.560 nan 8.280 nan 0.000 0.541 77 S N -0.845 115.047 115.700 0.319 0.000 2.664 77 S HA 0.397 4.868 4.470 0.002 0.000 0.304 77 S C 0.087 174.605 174.600 -0.135 0.000 1.099 77 S CA -0.777 57.500 58.200 0.129 0.000 1.003 77 S CB 1.282 64.532 63.200 0.084 0.000 1.092 77 S HN 0.261 nan 8.310 nan 0.000 0.525 78 T N 0.167 114.505 114.554 -0.360 0.000 2.868 78 T HA 0.624 4.974 4.350 0.002 0.000 0.292 78 T C -0.219 174.399 174.700 -0.136 0.000 1.028 78 T CA -0.421 61.431 62.100 -0.413 0.000 1.059 78 T CB 0.096 68.760 68.868 -0.340 0.000 0.991 78 T HN 0.474 nan 8.240 nan 0.000 0.531 79 M N 1.521 121.073 119.600 -0.080 0.000 2.550 79 M HA 0.370 4.851 4.480 0.002 0.000 0.292 79 M C -0.081 176.225 176.300 0.010 0.000 1.221 79 M CA -0.903 54.390 55.300 -0.011 0.000 0.873 79 M CB 2.712 35.321 32.600 0.015 0.000 1.727 79 M HN 0.775 nan 8.290 nan 0.000 0.459 80 S N 3.202 118.927 115.700 0.042 0.000 2.481 80 S HA 0.627 5.098 4.470 0.002 0.000 0.276 80 S C -0.650 174.007 174.600 0.095 0.000 1.247 80 S CA -0.553 57.699 58.200 0.086 0.000 1.053 80 S CB -0.250 63.025 63.200 0.126 0.000 0.925 80 S HN 0.553 nan 8.310 nan 0.000 0.491 81 I N 1.513 122.128 120.570 0.076 0.000 3.174 81 I HA 0.710 4.881 4.170 0.002 0.000 0.313 81 I C -0.876 175.272 176.117 0.051 0.000 1.155 81 I CA -0.854 60.415 61.300 -0.052 0.000 0.977 81 I CB 2.364 40.337 38.000 -0.044 0.000 1.248 81 I HN 0.347 nan 8.210 nan 0.000 0.453 82 T N 1.579 116.148 114.554 0.026 0.000 2.840 82 T HA 0.276 4.627 4.350 0.002 0.000 0.287 82 T C -1.250 173.517 174.700 0.112 0.000 0.991 82 T CA -0.304 61.871 62.100 0.125 0.000 0.964 82 T CB 1.069 70.046 68.868 0.181 0.000 0.954 82 T HN 0.695 nan 8.240 nan 0.000 0.438 83 D N 2.405 122.855 120.400 0.083 0.000 2.232 83 D HA 0.324 4.965 4.640 0.002 0.000 0.242 83 D C -0.714 175.658 176.300 0.120 0.000 1.093 83 D CA -0.340 53.694 54.000 0.056 0.000 0.845 83 D CB 0.960 41.786 40.800 0.044 0.000 1.124 83 D HN 0.464 nan 8.370 nan 0.000 0.467 84 c N 4.950 123.615 118.600 0.108 0.000 2.345 84 c HA 0.654 5.225 4.570 0.002 0.000 0.323 84 c C -0.025 174.190 174.090 0.208 0.000 1.276 84 c CA -0.874 55.550 56.329 0.158 0.000 1.543 84 c CB 0.458 42.999 42.510 0.051 0.000 2.211 84 c HN 0.642 nan 8.230 nan 0.000 0.493 85 R N 1.786 122.477 120.500 0.318 0.000 2.626 85 R HA 0.473 4.814 4.340 0.002 0.000 0.274 85 R C -1.015 175.431 176.300 0.243 0.000 1.031 85 R CA -0.498 55.779 56.100 0.294 0.000 0.898 85 R CB 1.092 31.480 30.300 0.147 0.000 1.222 85 R HN 0.690 nan 8.270 nan 0.000 0.455 86 E N 2.429 122.684 120.200 0.092 0.000 2.529 86 E HA -0.035 4.316 4.350 0.002 0.000 0.259 86 E C 0.054 176.585 176.600 -0.116 0.000 0.966 86 E CA 0.928 57.187 56.400 -0.236 0.000 0.937 86 E CB 0.823 30.405 29.700 -0.196 0.000 0.923 86 E HN 0.626 nan 8.360 nan 0.000 0.468 87 T N 0.019 114.484 114.554 -0.148 0.000 2.828 87 T HA 0.205 4.556 4.350 0.002 0.000 0.290 87 T C 1.370 176.032 174.700 -0.063 0.000 1.019 87 T CA -0.440 61.621 62.100 -0.064 0.000 1.031 87 T CB 1.497 70.335 68.868 -0.050 0.000 1.001 87 T HN 0.476 nan 8.240 nan 0.000 0.531 88 G N 0.210 108.991 108.800 -0.032 0.000 2.470 88 G HA2 -0.147 3.814 3.960 0.002 0.000 0.220 88 G HA3 -0.147 3.814 3.960 0.002 0.000 0.220 88 G C 1.534 176.415 174.900 -0.031 0.000 1.121 88 G CA 0.739 45.823 45.100 -0.026 0.000 0.766 88 G HN 0.971 nan 8.290 nan 0.000 0.553 89 S N -0.672 115.006 115.700 -0.037 0.000 2.556 89 S HA 0.265 4.736 4.470 0.002 0.000 0.216 89 S C 1.141 175.712 174.600 -0.049 0.000 0.970 89 S CA 0.480 58.660 58.200 -0.034 0.000 0.912 89 S CB 0.037 63.222 63.200 -0.025 0.000 0.790 89 S HN 0.202 nan 8.310 nan 0.000 0.504 90 S N 2.081 117.732 115.700 -0.082 0.000 2.546 90 S HA 0.227 4.698 4.470 0.002 0.000 0.290 90 S C -0.377 174.184 174.600 -0.065 0.000 1.290 90 S CA -0.153 57.979 58.200 -0.114 0.000 1.069 90 S CB 0.105 63.168 63.200 -0.228 0.000 0.846 90 S HN 0.593 nan 8.310 nan 0.000 0.495 91 K N 4.471 124.847 120.400 -0.040 0.000 2.615 91 K HA 0.144 4.465 4.320 0.002 0.000 0.249 91 K C -1.380 175.242 176.600 0.036 0.000 0.977 91 K CA -0.751 55.541 56.287 0.009 0.000 0.833 91 K CB 0.907 33.409 32.500 0.003 0.000 1.208 91 K HN 0.743 nan 8.250 nan 0.000 0.443 92 Y N 6.112 126.398 120.300 -0.024 0.000 2.811 92 Y HA 0.012 4.562 4.550 0.001 0.000 0.334 92 Y C -1.401 174.497 175.900 -0.003 0.000 1.247 92 Y CA -0.489 57.608 58.100 -0.006 0.000 1.526 92 Y CB 0.841 39.303 38.460 0.003 0.000 1.284 92 Y HN 0.537 nan 8.280 nan 0.000 0.586 93 P HA 0.032 nan 4.420 nan 0.000 0.249 93 P C -0.856 176.240 177.300 -0.339 0.000 1.229 93 P CA 0.554 63.047 63.100 -1.011 0.000 0.788 93 P CB 0.034 31.172 31.700 -0.938 0.000 1.072 94 N N 0.084 118.669 118.700 -0.191 0.000 3.303 94 N HA 0.105 4.846 4.740 0.002 0.000 0.304 94 N C -0.165 175.312 175.510 -0.055 0.000 1.302 94 N CA -0.305 52.690 53.050 -0.092 0.000 1.213 94 N CB -0.537 37.907 38.487 -0.073 0.000 1.481 94 N HN 0.117 nan 8.380 nan 0.000 0.546 95 c N 1.220 119.808 118.600 -0.019 0.000 2.679 95 c HA 0.518 5.089 4.570 0.002 0.000 0.417 95 c C 1.030 175.052 174.090 -0.113 0.000 1.302 95 c CA -0.557 55.742 56.329 -0.050 0.000 1.973 95 c CB -0.877 41.705 42.510 0.119 0.000 2.715 95 c HN 0.565 nan 8.230 nan 0.000 0.628 96 A N 2.386 124.995 122.820 -0.351 0.000 2.486 96 A HA 0.830 5.151 4.320 0.002 0.000 0.300 96 A C -1.582 175.733 177.584 -0.448 0.000 1.048 96 A CA -0.401 51.512 52.037 -0.207 0.000 0.696 96 A CB 0.876 19.815 19.000 -0.102 0.000 1.278 96 A HN 0.783 nan 8.150 nan 0.000 0.405 97 Y N 0.425 120.747 120.300 0.038 0.000 2.512 97 Y HA 0.545 5.096 4.550 0.002 0.000 0.348 97 Y C 0.182 176.115 175.900 0.054 0.000 0.990 97 Y CA -0.685 57.445 58.100 0.050 0.000 1.033 97 Y CB 2.266 40.765 38.460 0.065 0.000 1.259 97 Y HN 0.699 nan 8.280 nan 0.000 0.461 98 K N 1.489 122.012 120.400 0.206 0.000 2.201 98 K HA 0.435 4.756 4.320 0.002 0.000 0.278 98 K C -0.991 175.714 176.600 0.175 0.000 1.027 98 K CA -0.258 56.116 56.287 0.146 0.000 0.909 98 K CB 0.777 33.337 32.500 0.101 0.000 1.062 98 K HN 0.726 nan 8.250 nan 0.000 0.465 99 T N 3.061 117.705 114.554 0.150 0.000 2.767 99 T HA 0.248 4.599 4.350 0.002 0.000 0.288 99 T C -0.836 173.921 174.700 0.095 0.000 0.963 99 T CA -0.285 61.906 62.100 0.152 0.000 1.019 99 T CB 1.268 70.232 68.868 0.160 0.000 0.923 99 T HN 0.536 nan 8.240 nan 0.000 0.468 100 T N 4.572 119.178 114.554 0.087 0.000 2.965 100 T HA 0.289 4.640 4.350 0.002 0.000 0.306 100 T C -0.351 174.373 174.700 0.040 0.000 0.991 100 T CA -0.863 61.270 62.100 0.054 0.000 1.001 100 T CB 1.173 70.075 68.868 0.058 0.000 0.984 100 T HN 0.480 nan 8.240 nan 0.000 0.446 101 Q N 1.751 121.558 119.800 0.012 0.000 2.259 101 Q HA 0.767 5.108 4.340 0.002 0.000 0.249 101 Q C -0.345 175.666 176.000 0.017 0.000 0.914 101 Q CA -0.704 55.100 55.803 0.001 0.000 0.904 101 Q CB 1.875 30.587 28.738 -0.042 0.000 1.213 101 Q HN 0.795 nan 8.270 nan 0.000 0.428 102 A N 2.665 125.503 122.820 0.030 0.000 2.557 102 A HA 0.636 4.957 4.320 0.002 0.000 0.292 102 A C -1.514 176.085 177.584 0.026 0.000 1.139 102 A CA -0.944 51.109 52.037 0.026 0.000 0.665 102 A CB 1.454 20.474 19.000 0.033 0.000 1.285 102 A HN 0.760 nan 8.150 nan 0.000 0.433 103 N N 0.523 119.231 118.700 0.013 0.000 2.491 103 N HA 0.573 5.314 4.740 0.002 0.000 0.274 103 N C -1.219 174.276 175.510 -0.024 0.000 1.023 103 N CA -0.584 52.463 53.050 -0.006 0.000 0.902 103 N CB 1.673 40.150 38.487 -0.016 0.000 1.267 103 N HN 0.496 nan 8.380 nan 0.000 0.503 104 K N 0.812 121.192 120.400 -0.032 0.000 2.522 104 K HA 0.379 4.700 4.320 0.002 0.000 0.275 104 K C -1.039 175.512 176.600 -0.081 0.000 1.006 104 K CA -0.818 55.449 56.287 -0.033 0.000 0.890 104 K CB 1.196 33.731 32.500 0.060 0.000 1.475 104 K HN 0.493 nan 8.250 nan 0.000 0.441 105 H N 0.532 119.627 119.070 0.042 0.000 2.615 105 H HA 0.323 4.880 4.556 0.002 0.000 0.363 105 H C 0.294 175.629 175.328 0.013 0.000 1.148 105 H CA -0.128 55.935 56.048 0.025 0.000 1.401 105 H CB 0.538 30.306 29.762 0.011 0.000 1.461 105 H HN 0.436 nan 8.280 nan 0.000 0.588 106 I N -0.169 120.453 120.570 0.087 0.000 2.693 106 I HA 0.545 4.716 4.170 0.002 0.000 0.303 106 I C -0.827 175.176 176.117 -0.191 0.000 1.025 106 I CA -0.936 60.334 61.300 -0.049 0.000 1.086 106 I CB 1.896 39.910 38.000 0.022 0.000 1.268 106 I HN 0.383 nan 8.210 nan 0.000 0.440 107 I N 5.286 125.600 120.570 -0.428 0.000 2.436 107 I HA 0.515 4.686 4.170 0.002 0.000 0.289 107 I C -0.453 175.329 176.117 -0.558 0.000 1.010 107 I CA -0.918 60.166 61.300 -0.361 0.000 1.098 107 I CB 2.016 39.856 38.000 -0.266 0.000 1.266 107 I HN 0.571 nan 8.210 nan 0.000 0.434 108 V N 2.780 122.497 119.914 -0.329 0.000 3.001 108 V HA 0.939 5.059 4.120 0.002 0.000 0.314 108 V C -0.233 175.802 176.094 -0.097 0.000 1.099 108 V CA -0.732 61.392 62.300 -0.293 0.000 0.989 108 V CB 1.773 33.473 31.823 -0.206 0.000 1.040 108 V HN 0.736 nan 8.190 nan 0.000 0.434 109 A N 1.673 124.479 122.820 -0.023 0.000 2.305 109 A HA 0.784 5.105 4.320 0.002 0.000 0.322 109 A C -0.139 177.426 177.584 -0.032 0.000 1.187 109 A CA -0.367 51.707 52.037 0.062 0.000 0.825 109 A CB 0.582 19.697 19.000 0.191 0.000 1.164 109 A HN 1.176 nan 8.150 nan 0.000 0.498 110 c N 1.607 120.135 118.600 -0.120 0.000 2.435 110 c HA 0.863 5.434 4.570 0.002 0.000 0.333 110 c C -0.029 173.756 174.090 -0.508 0.000 1.202 110 c CA -0.495 55.550 56.329 -0.473 0.000 1.830 110 c CB 0.599 42.493 42.510 -1.026 0.000 2.326 110 c HN 0.965 nan 8.230 nan 0.000 0.507 111 E N 0.541 120.500 120.200 -0.403 0.000 2.437 111 E HA 0.646 4.997 4.350 0.002 0.000 0.280 111 E C -0.295 176.328 176.600 0.038 0.000 1.044 111 E CA -0.609 55.763 56.400 -0.047 0.000 0.826 111 E CB 1.477 31.197 29.700 0.034 0.000 1.358 111 E HN 1.312 nan 8.360 nan 0.000 0.459 112 G N 0.904 109.804 108.800 0.167 0.000 2.698 112 G HA2 -0.215 3.746 3.960 0.002 0.000 0.225 112 G HA3 -0.215 3.746 3.960 0.002 0.000 0.225 112 G C -1.039 173.959 174.900 0.164 0.000 1.345 112 G CA -0.208 44.970 45.100 0.129 0.000 0.871 112 G HN 0.726 nan 8.290 nan 0.000 0.540 113 N N 1.009 119.765 118.700 0.094 0.000 2.549 113 N HA 0.587 5.328 4.740 0.002 0.000 0.281 113 N C -1.552 173.989 175.510 0.051 0.000 1.084 113 N CA -1.005 52.090 53.050 0.075 0.000 0.862 113 N CB 1.306 39.820 38.487 0.046 0.000 1.333 113 N HN 0.738 nan 8.380 nan 0.000 0.523 114 P HA -0.026 nan 4.420 nan 0.000 0.271 114 P C -1.219 176.159 177.300 0.131 0.000 1.233 114 P CA -0.009 63.135 63.100 0.074 0.000 0.789 114 P CB 0.608 32.336 31.700 0.046 0.000 0.951 115 Y N 1.913 122.193 120.300 -0.034 0.000 2.504 115 Y HA 0.355 4.906 4.550 0.001 0.000 0.351 115 Y C 0.139 176.006 175.900 -0.056 0.000 0.988 115 Y CA -0.366 57.708 58.100 -0.043 0.000 1.239 115 Y CB -0.127 38.293 38.460 -0.066 0.000 1.128 115 Y HN 0.260 nan 8.280 nan 0.000 0.525 116 V N 3.854 123.675 119.914 -0.155 0.000 3.126 116 V HA 0.751 4.872 4.120 0.002 0.000 0.314 116 V C -2.937 173.027 176.094 -0.216 0.000 1.138 116 V CA -3.443 58.759 62.300 -0.162 0.000 1.034 116 V CB 1.915 33.699 31.823 -0.066 0.000 1.075 116 V HN 0.489 nan 8.190 nan 0.000 0.442 117 P HA 0.255 nan 4.420 nan 0.000 0.267 117 P C 0.468 177.731 177.300 -0.061 0.000 1.209 117 P CA 0.373 63.408 63.100 -0.108 0.000 0.763 117 P CB 0.913 32.576 31.700 -0.063 0.000 0.816 118 V N 0.322 120.213 119.914 -0.037 0.000 3.548 118 V HA 0.350 4.471 4.120 0.002 0.000 0.279 118 V C 0.149 176.299 176.094 0.093 0.000 1.446 118 V CA 0.309 62.616 62.300 0.011 0.000 1.023 118 V CB -0.805 31.019 31.823 0.002 0.000 0.820 118 V HN 0.586 nan 8.190 nan 0.000 0.438 119 H N -0.528 118.525 119.070 -0.029 0.000 2.996 119 H HA 0.632 5.189 4.556 0.002 0.000 0.368 119 H C -2.024 173.311 175.328 0.011 0.000 1.185 119 H CA -1.012 55.035 56.048 -0.002 0.000 1.160 119 H CB 2.054 31.807 29.762 -0.015 0.000 1.820 119 H HN 0.088 nan 8.280 nan 0.000 0.547 120 F N 4.073 123.589 119.950 -0.723 0.000 2.361 120 F HA 0.259 4.787 4.527 0.001 0.000 0.364 120 F C 0.241 175.567 175.800 -0.790 0.000 1.120 120 F CA -0.366 57.300 58.000 -0.557 0.000 1.102 120 F CB 1.243 40.045 39.000 -0.329 0.000 1.183 120 F HN 0.802 nan 8.300 nan 0.000 0.476 121 D N 3.490 123.386 120.400 -0.840 0.000 2.197 121 D HA 0.384 5.025 4.640 0.002 0.000 0.212 121 D C -0.224 175.960 176.300 -0.193 0.000 0.963 121 D CA 1.196 54.960 54.000 -0.394 0.000 0.864 121 D CB 0.483 41.189 40.800 -0.157 0.000 1.009 121 D HN 0.584 nan 8.370 nan 0.000 0.479 122 A N -1.113 121.493 122.820 -0.357 0.000 2.566 122 A HA 0.577 4.898 4.320 0.002 0.000 0.290 122 A C -1.331 176.237 177.584 -0.026 0.000 1.071 122 A CA -0.361 51.647 52.037 -0.048 0.000 0.658 122 A CB 0.907 19.886 19.000 -0.034 0.000 1.285 122 A HN 0.120 nan 8.150 nan 0.000 0.427 123 S N -0.319 115.484 115.700 0.172 0.000 2.513 123 S HA 0.902 5.373 4.470 0.002 0.000 0.299 123 S C -0.674 173.990 174.600 0.107 0.000 1.087 123 S CA -0.549 57.758 58.200 0.177 0.000 1.012 123 S CB 1.509 64.860 63.200 0.253 0.000 1.044 123 S HN 1.630 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.982 119.914 0.114 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.364 62.300 0.107 0.000 1.235 124 V CB 0.000 31.857 31.823 0.056 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556