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 2p46_1_C DATA FIRST_RESID 2 DATA SEQUENCE ETAAAKFERQ HMDSSTSAAS SSNYcNQMMK SRNLTXXXcK PVNTFVHESL DATA SEQUENCE ADVQAVcSQK NVAcKNGQTN cYQSYSTMSI TDcRETGSSK YPNcAYKTTQ DATA SEQUENCE ANKHIIVAcE GNPYVPVHFD ASV 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.620 176.600 0.033 0.000 1.382 2 E CA 0.000 56.417 56.400 0.029 0.000 0.976 2 E CB 0.000 29.718 29.700 0.029 0.000 0.812 3 T N 0.231 114.806 114.554 0.035 0.000 2.734 3 T HA 0.312 4.670 4.350 0.013 0.000 0.314 3 T C 1.401 176.132 174.700 0.053 0.000 1.057 3 T CA 0.194 62.316 62.100 0.037 0.000 1.047 3 T CB 1.308 70.196 68.868 0.032 0.000 0.991 3 T HN 0.491 nan 8.240 nan 0.000 0.540 4 A N 0.925 123.776 122.820 0.053 0.000 1.972 4 A HA 0.211 4.539 4.320 0.013 0.000 0.219 4 A C 2.636 180.284 177.584 0.106 0.000 1.169 4 A CA 1.674 53.758 52.037 0.077 0.000 0.635 4 A CB -1.472 17.562 19.000 0.057 0.000 0.810 4 A HN 1.215 nan 8.150 nan 0.000 0.446 5 A N -0.091 122.772 122.820 0.071 0.000 1.873 5 A HA 0.220 4.548 4.320 0.013 0.000 0.215 5 A C 2.492 180.166 177.584 0.151 0.000 1.186 5 A CA 1.847 53.933 52.037 0.083 0.000 0.616 5 A CB -0.986 18.030 19.000 0.025 0.000 0.823 5 A HN 1.016 nan 8.150 nan 0.000 0.442 6 A N -0.290 122.593 122.820 0.105 0.000 1.972 6 A HA -0.147 4.181 4.320 0.013 0.000 0.219 6 A C 2.121 179.767 177.584 0.103 0.000 1.169 6 A CA 1.949 54.043 52.037 0.095 0.000 0.635 6 A CB -0.408 18.628 19.000 0.060 0.000 0.810 6 A HN 0.558 nan 8.150 nan 0.000 0.446 7 K N -1.405 119.062 120.400 0.112 0.000 2.057 7 K HA -0.126 4.202 4.320 0.013 0.000 0.206 7 K C 1.796 178.479 176.600 0.139 0.000 1.050 7 K CA 1.467 57.813 56.287 0.098 0.000 0.935 7 K CB -0.323 32.236 32.500 0.098 0.000 0.715 7 K HN 0.417 nan 8.250 nan 0.000 0.439 8 F N 2.213 122.212 119.950 0.082 0.000 2.134 8 F HA -0.169 4.360 4.527 0.004 0.000 0.299 8 F C 1.753 177.623 175.800 0.117 0.000 1.097 8 F CA 1.728 59.816 58.000 0.147 0.000 1.264 8 F CB 0.051 39.124 39.000 0.122 0.000 1.001 8 F HN 0.125 nan 8.300 nan 0.000 0.479 9 E N 0.025 120.348 120.200 0.204 0.000 2.072 9 E HA -0.239 4.119 4.350 0.013 0.000 0.191 9 E C 2.292 178.880 176.600 -0.021 0.000 0.985 9 E CA 1.092 57.543 56.400 0.084 0.000 0.801 9 E CB -0.345 29.444 29.700 0.147 0.000 0.750 9 E HN 0.407 nan 8.360 nan 0.000 0.452 10 R N 1.072 121.565 120.500 -0.011 0.000 2.120 10 R HA -0.177 4.171 4.340 0.013 0.000 0.234 10 R C 1.989 178.232 176.300 -0.095 0.000 1.123 10 R CA 1.528 57.610 56.100 -0.032 0.000 0.975 10 R CB 0.072 30.360 30.300 -0.019 0.000 0.866 10 R HN 0.167 nan 8.270 nan 0.000 0.446 11 Q N -1.772 117.883 119.800 -0.242 0.000 2.376 11 Q HA 0.007 4.355 4.340 0.013 0.000 0.206 11 Q C 0.587 175.990 176.000 -0.996 0.000 0.921 11 Q CA 0.605 56.080 55.803 -0.546 0.000 0.911 11 Q CB 0.684 29.050 28.738 -0.621 0.000 1.032 11 Q HN 0.534 nan 8.270 nan 0.000 0.510 12 H N -2.219 116.553 119.070 -0.496 0.000 3.540 12 H HA 0.233 4.794 4.556 0.009 0.000 0.259 12 H C -0.245 174.875 175.328 -0.346 0.000 1.197 12 H CA -0.054 55.589 56.048 -0.675 0.000 1.136 12 H CB 0.987 30.157 29.762 -0.986 0.000 1.605 12 H HN 0.092 nan 8.280 nan 0.000 0.657 13 M N 1.490 121.044 119.600 -0.077 0.000 2.205 13 M HA 0.230 4.718 4.480 0.013 0.000 0.344 13 M C -0.655 175.685 176.300 0.067 0.000 1.085 13 M CA -0.296 55.004 55.300 -0.000 0.000 1.001 13 M CB 1.742 34.358 32.600 0.027 0.000 1.626 13 M HN -0.027 nan 8.290 nan 0.000 0.442 14 D N 1.129 121.556 120.400 0.045 0.000 2.363 14 D HA 0.337 4.984 4.640 0.013 0.000 0.258 14 D C 0.140 176.517 176.300 0.129 0.000 1.259 14 D CA -0.034 54.016 54.000 0.083 0.000 0.921 14 D CB 0.932 41.816 40.800 0.139 0.000 1.201 14 D HN 0.424 nan 8.370 nan 0.000 0.524 15 S N 0.197 115.951 115.700 0.091 0.000 2.522 15 S HA -0.095 4.383 4.470 0.013 0.000 0.227 15 S C 1.900 176.548 174.600 0.080 0.000 0.986 15 S CA 0.721 58.974 58.200 0.090 0.000 0.929 15 S CB 0.062 63.302 63.200 0.066 0.000 0.769 15 S HN 0.574 nan 8.310 nan 0.000 0.529 16 S N 0.372 116.116 115.700 0.074 0.000 2.489 16 S HA 0.057 4.535 4.470 0.013 0.000 0.228 16 S C 0.788 175.408 174.600 0.033 0.000 0.995 16 S CA 0.283 58.510 58.200 0.045 0.000 0.934 16 S CB -0.087 63.133 63.200 0.034 0.000 0.771 16 S HN 0.336 nan 8.310 nan 0.000 0.522 17 T N 0.644 115.225 114.554 0.044 0.000 2.916 17 T HA 0.515 4.873 4.350 0.013 0.000 0.292 17 T C 0.817 175.476 174.700 -0.068 0.000 1.055 17 T CA -0.075 61.999 62.100 -0.044 0.000 1.009 17 T CB 1.876 70.668 68.868 -0.127 0.000 1.118 17 T HN 0.204 nan 8.240 nan 0.000 0.497 18 S N 1.588 117.214 115.700 -0.123 0.000 2.528 18 S HA 0.599 5.077 4.470 0.013 0.000 0.219 18 S C 0.623 175.075 174.600 -0.247 0.000 0.985 18 S CA 0.229 58.370 58.200 -0.099 0.000 0.914 18 S CB -0.087 63.075 63.200 -0.064 0.000 0.776 18 S HN 1.180 nan 8.310 nan 0.000 0.526 19 A N 0.245 122.753 122.820 -0.520 0.000 2.586 19 A HA 0.768 5.096 4.320 0.013 0.000 0.291 19 A C -0.459 176.575 177.584 -0.916 0.000 1.062 19 A CA -0.554 51.010 52.037 -0.789 0.000 0.666 19 A CB 0.045 18.837 19.000 -0.347 0.000 1.281 19 A HN 1.098 nan 8.150 nan 0.000 0.421 20 A N 0.459 122.723 122.820 -0.927 0.000 2.584 20 A HA 0.436 4.764 4.320 0.013 0.000 0.239 20 A C 0.955 178.230 177.584 -0.514 0.000 1.043 20 A CA 0.818 52.267 52.037 -0.981 0.000 0.756 20 A CB -0.363 18.273 19.000 -0.607 0.000 0.963 20 A HN 1.610 nan 8.150 nan 0.000 0.511 21 S N 0.649 116.124 115.700 -0.375 0.000 2.556 21 S HA 0.379 4.857 4.470 0.013 0.000 0.216 21 S C 0.328 174.892 174.600 -0.060 0.000 0.970 21 S CA 0.275 58.379 58.200 -0.159 0.000 0.912 21 S CB -0.561 62.593 63.200 -0.077 0.000 0.790 21 S HN 1.806 nan 8.310 nan 0.000 0.504 22 S N 0.249 115.932 115.700 -0.028 0.000 2.683 22 S HA 0.204 4.682 4.470 0.013 0.000 0.278 22 S C 0.586 175.213 174.600 0.045 0.000 1.059 22 S CA -0.113 58.095 58.200 0.014 0.000 0.847 22 S CB 0.369 63.589 63.200 0.034 0.000 1.078 22 S HN 0.227 nan 8.310 nan 0.000 0.456 23 S N 1.038 116.761 115.700 0.039 0.000 2.469 23 S HA -0.045 4.433 4.470 0.013 0.000 0.238 23 S C 0.924 175.573 174.600 0.081 0.000 0.998 23 S CA 1.073 59.306 58.200 0.055 0.000 0.957 23 S CB -0.751 62.472 63.200 0.038 0.000 0.764 23 S HN 0.680 nan 8.310 nan 0.000 0.514 24 N N 0.079 118.825 118.700 0.077 0.000 2.268 24 N HA 0.162 4.910 4.740 0.013 0.000 0.204 24 N C 0.704 176.260 175.510 0.076 0.000 1.124 24 N CA -0.022 53.069 53.050 0.069 0.000 0.838 24 N CB -0.086 38.423 38.487 0.037 0.000 0.994 24 N HN 0.599 nan 8.380 nan 0.000 0.489 25 Y N 1.055 121.338 120.300 -0.028 0.000 2.097 25 Y HA -0.327 4.228 4.550 0.010 0.000 0.282 25 Y C 2.378 178.228 175.900 -0.083 0.000 1.152 25 Y CA 1.817 59.878 58.100 -0.066 0.000 1.136 25 Y CB -0.322 38.100 38.460 -0.064 0.000 0.975 25 Y HN 0.062 nan 8.280 nan 0.000 0.498 26 c N 1.013 119.633 118.600 0.034 0.000 2.425 26 c HA -0.173 4.405 4.570 0.013 0.000 0.277 26 c C 2.470 176.471 174.090 -0.150 0.000 1.280 26 c CA 1.209 57.488 56.329 -0.082 0.000 1.744 26 c CB -1.372 41.191 42.510 0.089 0.000 1.989 26 c HN 0.647 nan 8.230 nan 0.000 0.491 27 N N 0.787 119.482 118.700 -0.008 0.000 2.120 27 N HA -0.145 4.603 4.740 0.013 0.000 0.188 27 N C 1.766 177.231 175.510 -0.074 0.000 1.024 27 N CA 1.356 54.425 53.050 0.032 0.000 0.852 27 N CB -0.491 38.044 38.487 0.080 0.000 1.003 27 N HN 0.656 nan 8.380 nan 0.000 0.424 28 Q N -0.371 119.345 119.800 -0.141 0.000 2.083 28 Q HA 0.096 4.444 4.340 0.013 0.000 0.198 28 Q C 1.950 177.786 176.000 -0.275 0.000 0.969 28 Q CA 0.967 56.661 55.803 -0.181 0.000 0.838 28 Q CB 0.041 28.668 28.738 -0.185 0.000 0.900 28 Q HN 0.270 nan 8.270 nan 0.000 0.436 29 M N -0.529 118.797 119.600 -0.456 0.000 2.236 29 M HA -0.044 4.444 4.480 0.013 0.000 0.266 29 M C 1.971 178.100 176.300 -0.284 0.000 1.070 29 M CA 1.095 56.054 55.300 -0.568 0.000 1.137 29 M CB -0.446 31.449 32.600 -1.175 0.000 1.378 29 M HN 0.313 nan 8.290 nan 0.000 0.426 30 M N 0.102 119.561 119.600 -0.236 0.000 2.117 30 M HA -0.169 4.319 4.480 0.013 0.000 0.262 30 M C 2.018 178.255 176.300 -0.105 0.000 1.065 30 M CA 1.656 56.842 55.300 -0.192 0.000 1.114 30 M CB -1.249 31.062 32.600 -0.483 0.000 1.361 30 M HN 0.148 nan 8.290 nan 0.000 0.408 31 K N -0.165 120.179 120.400 -0.093 0.000 1.985 31 K HA -0.065 4.263 4.320 0.013 0.000 0.210 31 K C 2.335 178.893 176.600 -0.069 0.000 1.047 31 K CA 1.700 57.955 56.287 -0.054 0.000 0.932 31 K CB -0.373 32.099 32.500 -0.047 0.000 0.716 31 K HN 0.103 nan 8.250 nan 0.000 0.439 32 S N 0.321 115.957 115.700 -0.108 0.000 2.372 32 S HA -0.126 4.352 4.470 0.013 0.000 0.227 32 S C 1.317 175.868 174.600 -0.081 0.000 1.044 32 S CA 1.359 59.495 58.200 -0.106 0.000 1.050 32 S CB -0.094 63.009 63.200 -0.161 0.000 0.901 32 S HN 0.187 nan 8.310 nan 0.000 0.447 33 R N 1.402 121.857 120.500 -0.076 0.000 2.555 33 R HA 0.263 4.611 4.340 0.013 0.000 0.272 33 R C -0.101 176.177 176.300 -0.036 0.000 1.089 33 R CA -0.109 55.967 56.100 -0.040 0.000 1.126 33 R CB -1.044 29.265 30.300 0.015 0.000 1.250 33 R HN 0.323 nan 8.270 nan 0.000 0.551 34 N N 0.370 119.050 118.700 -0.032 0.000 2.747 34 N HA -0.162 4.586 4.740 0.013 0.000 0.249 34 N C -0.117 175.387 175.510 -0.010 0.000 1.107 34 N CA 0.644 53.685 53.050 -0.015 0.000 0.707 34 N CB -1.510 36.970 38.487 -0.013 0.000 1.054 34 N HN 0.319 nan 8.380 nan 0.000 0.555 35 L N -0.769 120.443 121.223 -0.018 0.000 2.791 35 L HA 0.225 4.573 4.340 0.013 0.000 0.239 35 L C 1.021 177.919 176.870 0.046 0.000 1.203 35 L CA 0.207 55.036 54.840 -0.017 0.000 1.002 35 L CB 0.051 42.063 42.059 -0.080 0.000 1.295 35 L HN 0.274 nan 8.230 nan 0.000 0.504 41 K N 3.099 123.619 120.400 0.200 0.000 2.430 41 K HA 0.069 4.397 4.320 0.013 0.000 0.280 41 K C -1.358 175.385 176.600 0.237 0.000 1.063 41 K CA -0.381 55.998 56.287 0.153 0.000 1.071 41 K CB 0.843 33.396 32.500 0.087 0.000 0.899 41 K HN 0.339 nan 8.250 nan 0.000 0.473 42 P HA -0.131 nan 4.420 nan 0.000 0.217 42 P C -0.518 176.893 177.300 0.186 0.000 1.150 42 P CA 0.742 63.920 63.100 0.130 0.000 0.832 42 P CB 0.297 32.038 31.700 0.070 0.000 0.787 43 V N -1.187 118.815 119.914 0.146 0.000 2.841 43 V HA 0.542 4.670 4.120 0.013 0.000 0.310 43 V C -0.659 175.454 176.094 0.032 0.000 1.090 43 V CA -0.686 61.680 62.300 0.110 0.000 0.930 43 V CB 2.090 33.961 31.823 0.080 0.000 1.014 43 V HN -0.099 nan 8.190 nan 0.000 0.425 44 N N 0.440 119.113 118.700 -0.045 0.000 2.367 44 N HA 0.609 5.357 4.740 0.013 0.000 0.278 44 N C -1.276 174.058 175.510 -0.294 0.000 1.117 44 N CA -0.321 52.601 53.050 -0.213 0.000 0.867 44 N CB 2.432 40.686 38.487 -0.388 0.000 1.649 44 N HN 0.716 nan 8.380 nan 0.000 0.479 45 T N 2.331 116.615 114.554 -0.449 0.000 2.771 45 T HA 0.499 4.857 4.350 0.013 0.000 0.281 45 T C -0.804 173.475 174.700 -0.702 0.000 0.982 45 T CA -0.179 61.611 62.100 -0.517 0.000 0.978 45 T CB 0.061 68.475 68.868 -0.758 0.000 0.930 45 T HN 0.221 nan 8.240 nan 0.000 0.447 46 F N 1.581 121.380 119.950 -0.252 0.000 2.397 46 F HA 0.580 5.111 4.527 0.007 0.000 0.331 46 F C 0.203 175.724 175.800 -0.465 0.000 1.090 46 F CA -1.034 56.781 58.000 -0.309 0.000 1.065 46 F CB 1.256 40.160 39.000 -0.160 0.000 1.184 46 F HN 0.166 nan 8.300 nan 0.000 0.499 47 V N 3.045 122.789 119.914 -0.284 0.000 2.378 47 V HA 0.236 4.364 4.120 0.013 0.000 0.288 47 V C -0.435 175.473 176.094 -0.311 0.000 1.016 47 V CA -0.822 61.325 62.300 -0.256 0.000 0.840 47 V CB 1.001 32.784 31.823 -0.067 0.000 0.994 47 V HN 0.615 nan 8.190 nan 0.000 0.431 48 H N 4.573 123.674 119.070 0.052 0.000 2.726 48 H HA 0.568 5.133 4.556 0.015 0.000 0.244 48 H C -0.256 175.091 175.328 0.033 0.000 1.669 48 H CA -0.168 55.898 56.048 0.029 0.000 1.293 48 H CB 0.401 30.153 29.762 -0.017 0.000 1.640 48 H HN 0.613 nan 8.280 nan 0.000 0.553 49 E N 0.688 120.948 120.200 0.101 0.000 2.423 49 E HA 0.136 4.494 4.350 0.013 0.000 0.280 49 E C -0.297 176.350 176.600 0.077 0.000 1.030 49 E CA -0.659 55.793 56.400 0.086 0.000 0.812 49 E CB 2.160 31.908 29.700 0.081 0.000 1.313 49 E HN 0.440 nan 8.360 nan 0.000 0.456 50 S N 0.387 116.127 115.700 0.066 0.000 2.573 50 S HA 0.004 4.482 4.470 0.013 0.000 0.277 50 S C 1.260 175.901 174.600 0.068 0.000 1.346 50 S CA -0.424 57.812 58.200 0.060 0.000 1.034 50 S CB 0.544 63.773 63.200 0.047 0.000 0.879 50 S HN 0.557 nan 8.310 nan 0.000 0.528 51 L N 2.830 124.095 121.223 0.069 0.000 2.079 51 L HA 0.001 4.349 4.340 0.013 0.000 0.210 51 L C 2.573 179.478 176.870 0.058 0.000 1.081 51 L CA 2.435 57.323 54.840 0.079 0.000 0.752 51 L CB -1.642 40.460 42.059 0.072 0.000 0.896 51 L HN 0.962 nan 8.230 nan 0.000 0.433 52 A N -0.987 121.858 122.820 0.042 0.000 1.933 52 A HA -0.202 4.126 4.320 0.013 0.000 0.218 52 A C 1.984 179.583 177.584 0.025 0.000 1.175 52 A CA 1.824 53.877 52.037 0.027 0.000 0.628 52 A CB -0.740 18.274 19.000 0.024 0.000 0.814 52 A HN 0.527 nan 8.150 nan 0.000 0.444 53 D N -0.449 119.973 120.400 0.037 0.000 2.144 53 D HA -0.064 4.584 4.640 0.013 0.000 0.200 53 D C 2.032 178.355 176.300 0.039 0.000 0.978 53 D CA 1.250 55.273 54.000 0.037 0.000 0.833 53 D CB -0.240 40.589 40.800 0.049 0.000 0.961 53 D HN 0.238 nan 8.370 nan 0.000 0.470 54 V N 0.816 120.767 119.914 0.061 0.000 2.379 54 V HA -0.184 3.944 4.120 0.013 0.000 0.245 54 V C 2.327 178.424 176.094 0.006 0.000 1.044 54 V CA 1.310 63.657 62.300 0.079 0.000 1.036 54 V CB -0.468 31.460 31.823 0.175 0.000 0.664 54 V HN 0.170 nan 8.190 nan 0.000 0.453 55 Q N -0.085 119.708 119.800 -0.011 0.000 2.291 55 Q HA -0.109 4.239 4.340 0.013 0.000 0.206 55 Q C 2.294 178.245 176.000 -0.082 0.000 0.976 55 Q CA 1.423 57.185 55.803 -0.069 0.000 0.875 55 Q CB -0.297 28.416 28.738 -0.041 0.000 0.927 55 Q HN 0.686 nan 8.270 nan 0.000 0.450 56 A N 0.237 123.024 122.820 -0.054 0.000 2.014 56 A HA -0.065 4.263 4.320 0.013 0.000 0.218 56 A C 2.216 179.732 177.584 -0.114 0.000 1.163 56 A CA 0.607 52.604 52.037 -0.067 0.000 0.652 56 A CB -0.304 18.674 19.000 -0.036 0.000 0.808 56 A HN 0.198 nan 8.150 nan 0.000 0.449 57 V N -0.652 119.199 119.914 -0.106 0.000 2.546 57 V HA -0.346 3.782 4.120 0.013 0.000 0.254 57 V C 2.249 178.248 176.094 -0.157 0.000 1.076 57 V CA 1.893 64.121 62.300 -0.120 0.000 1.087 57 V CB -1.304 30.486 31.823 -0.056 0.000 0.674 57 V HN 0.703 nan 8.190 nan 0.000 0.470 58 c N 0.589 119.043 118.600 -0.244 0.000 2.511 58 c HA 0.023 4.601 4.570 0.013 0.000 0.277 58 c C 2.467 176.265 174.090 -0.488 0.000 1.451 58 c CA 0.906 56.946 56.329 -0.482 0.000 1.735 58 c CB -1.526 40.715 42.510 -0.448 0.000 1.704 58 c HN 0.744 nan 8.230 nan 0.000 0.571 59 S N -1.254 114.288 115.700 -0.263 0.000 2.593 59 S HA 0.206 4.684 4.470 0.013 0.000 0.236 59 S C 0.447 174.972 174.600 -0.126 0.000 0.991 59 S CA -0.375 57.721 58.200 -0.172 0.000 0.963 59 S CB 0.006 63.149 63.200 -0.095 0.000 0.865 59 S HN 0.704 nan 8.310 nan 0.000 0.488 60 Q N 1.396 121.090 119.800 -0.177 0.000 3.042 60 Q HA 0.380 4.728 4.340 0.013 0.000 0.201 60 Q C -0.358 175.675 176.000 0.056 0.000 1.156 60 Q CA -0.863 54.660 55.803 -0.467 0.000 0.440 60 Q CB 0.211 28.305 28.738 -1.073 0.000 5.406 60 Q HN 0.299 nan 8.270 nan 0.000 0.316 61 K N 2.314 122.769 120.400 0.091 0.000 2.349 61 K HA 0.046 4.374 4.320 0.013 0.000 0.289 61 K C -0.484 176.111 176.600 -0.008 0.000 1.064 61 K CA 0.067 56.478 56.287 0.207 0.000 0.947 61 K CB 0.150 32.785 32.500 0.226 0.000 1.007 61 K HN 0.408 nan 8.250 nan 0.000 0.478 62 N N 3.771 122.404 118.700 -0.112 0.000 2.497 62 N HA 0.098 4.846 4.740 0.013 0.000 0.268 62 N C -0.507 174.812 175.510 -0.318 0.000 1.171 62 N CA -0.454 52.282 53.050 -0.524 0.000 0.948 62 N CB 0.689 38.994 38.487 -0.302 0.000 1.069 62 N HN 0.391 nan 8.380 nan 0.000 0.460 63 V N 0.099 119.796 119.914 -0.361 0.000 3.156 63 V HA 0.836 4.964 4.120 0.013 0.000 0.310 63 V C -0.425 175.561 176.094 -0.180 0.000 1.234 63 V CA -1.192 60.989 62.300 -0.198 0.000 1.065 63 V CB 0.841 32.575 31.823 -0.148 0.000 1.088 63 V HN 0.692 nan 8.190 nan 0.000 0.451 64 A N -0.228 122.523 122.820 -0.115 0.000 2.327 64 A HA 0.659 4.987 4.320 0.013 0.000 0.283 64 A C 0.207 177.746 177.584 -0.076 0.000 1.127 64 A CA -0.227 51.758 52.037 -0.087 0.000 0.810 64 A CB 0.140 19.104 19.000 -0.060 0.000 1.066 64 A HN 1.123 nan 8.150 nan 0.000 0.492 65 c N 1.531 120.094 118.600 -0.062 0.000 2.534 65 c HA 0.235 4.813 4.570 0.013 0.000 0.385 65 c C 1.961 176.034 174.090 -0.028 0.000 1.264 65 c CA -0.541 55.763 56.329 -0.041 0.000 2.342 65 c CB 0.485 42.967 42.510 -0.045 0.000 2.564 65 c HN 1.028 nan 8.230 nan 0.000 0.603 66 K N 1.750 122.147 120.400 -0.004 0.000 2.211 66 K HA -0.160 4.168 4.320 0.013 0.000 0.204 66 K C 1.393 177.985 176.600 -0.013 0.000 1.047 66 K CA 1.626 57.914 56.287 0.000 0.000 0.935 66 K CB -0.145 32.372 32.500 0.029 0.000 0.728 66 K HN 0.760 nan 8.250 nan 0.000 0.452 67 N N -0.351 118.328 118.700 -0.035 0.000 2.383 67 N HA -0.016 4.732 4.740 0.013 0.000 0.192 67 N C 0.962 176.448 175.510 -0.040 0.000 1.141 67 N CA 1.014 54.037 53.050 -0.045 0.000 0.851 67 N CB 0.672 39.109 38.487 -0.084 0.000 0.976 67 N HN 0.253 nan 8.380 nan 0.000 0.465 68 G N -0.683 108.096 108.800 -0.035 0.000 2.234 68 G HA2 -0.276 3.692 3.960 0.013 0.000 0.235 68 G HA3 -0.276 3.692 3.960 0.013 0.000 0.235 68 G C -0.065 174.816 174.900 -0.032 0.000 0.997 68 G CA 0.121 45.203 45.100 -0.030 0.000 0.623 68 G HN 0.494 nan 8.290 nan 0.000 0.514 69 Q N -0.083 119.694 119.800 -0.039 0.000 2.407 69 Q HA 0.551 4.899 4.340 0.013 0.000 0.214 69 Q C 1.223 177.199 176.000 -0.039 0.000 1.043 69 Q CA 0.673 56.456 55.803 -0.034 0.000 0.983 69 Q CB 0.550 29.267 28.738 -0.035 0.000 1.211 69 Q HN 0.526 nan 8.270 nan 0.000 0.564 70 T N -2.889 111.646 114.554 -0.032 0.000 3.337 70 T HA 0.113 4.471 4.350 0.013 0.000 0.299 70 T C -0.014 174.650 174.700 -0.060 0.000 0.998 70 T CA -0.562 61.506 62.100 -0.053 0.000 0.948 70 T CB -0.173 68.673 68.868 -0.037 0.000 1.170 70 T HN 0.639 nan 8.240 nan 0.000 0.508 71 N N 0.463 119.153 118.700 -0.016 0.000 2.389 71 N HA 0.201 4.949 4.740 0.013 0.000 0.260 71 N C -0.368 175.176 175.510 0.058 0.000 1.191 71 N CA -0.365 52.743 53.050 0.097 0.000 0.885 71 N CB -0.445 38.161 38.487 0.199 0.000 1.162 71 N HN 0.268 nan 8.380 nan 0.000 0.512 72 c N 0.598 119.094 118.600 -0.172 0.000 2.364 72 c HA 0.556 5.133 4.570 0.013 0.000 0.356 72 c C -0.534 173.255 174.090 -0.502 0.000 1.201 72 c CA -0.236 55.999 56.329 -0.157 0.000 2.227 72 c CB -0.334 42.105 42.510 -0.118 0.000 2.387 72 c HN 0.411 nan 8.230 nan 0.000 0.546 73 Y N 0.775 121.024 120.300 -0.085 0.000 2.457 73 Y HA 0.472 5.037 4.550 0.026 0.000 0.343 73 Y C -0.010 175.829 175.900 -0.101 0.000 0.994 73 Y CA -0.387 57.663 58.100 -0.083 0.000 1.031 73 Y CB 1.231 39.634 38.460 -0.094 0.000 1.246 73 Y HN 0.619 nan 8.280 nan 0.000 0.449 74 Q N 2.094 121.892 119.800 -0.004 0.000 2.312 74 Q HA 0.532 4.880 4.340 0.013 0.000 0.263 74 Q C -0.731 175.280 176.000 0.018 0.000 0.995 74 Q CA -0.931 54.865 55.803 -0.012 0.000 0.853 74 Q CB 1.485 30.200 28.738 -0.039 0.000 1.300 74 Q HN 0.795 nan 8.270 nan 0.000 0.448 75 S N 3.154 118.895 115.700 0.067 0.000 2.549 75 S HA 0.064 4.542 4.470 0.013 0.000 0.283 75 S C 0.487 175.230 174.600 0.239 0.000 1.320 75 S CA -0.423 57.839 58.200 0.102 0.000 1.058 75 S CB 0.326 63.626 63.200 0.166 0.000 0.882 75 S HN 0.646 nan 8.310 nan 0.000 0.498 76 Y N 2.135 122.508 120.300 0.123 0.000 2.242 76 Y HA 0.079 4.644 4.550 0.025 0.000 0.291 76 Y C 1.963 177.998 175.900 0.225 0.000 1.137 76 Y CA 0.537 58.704 58.100 0.112 0.000 1.181 76 Y CB -0.972 37.535 38.460 0.077 0.000 0.989 76 Y HN 0.775 nan 8.280 nan 0.000 0.527 77 S N -0.037 115.880 115.700 0.363 0.000 2.654 77 S HA 0.336 4.814 4.470 0.013 0.000 0.283 77 S C 0.217 174.882 174.600 0.107 0.000 1.180 77 S CA -0.527 57.813 58.200 0.233 0.000 1.021 77 S CB 0.604 63.887 63.200 0.139 0.000 1.018 77 S HN 0.349 nan 8.310 nan 0.000 0.532 78 T N 2.339 116.793 114.554 -0.166 0.000 2.900 78 T HA 0.464 4.822 4.350 0.013 0.000 0.307 78 T C 0.045 174.704 174.700 -0.067 0.000 1.065 78 T CA -0.399 61.523 62.100 -0.297 0.000 1.105 78 T CB 0.055 68.744 68.868 -0.298 0.000 0.979 78 T HN 0.632 nan 8.240 nan 0.000 0.544 79 M N 1.509 121.093 119.600 -0.027 0.000 2.591 79 M HA 0.364 4.852 4.480 0.013 0.000 0.306 79 M C -0.331 175.994 176.300 0.043 0.000 1.190 79 M CA -0.922 54.398 55.300 0.033 0.000 0.889 79 M CB 2.674 35.316 32.600 0.071 0.000 1.728 79 M HN 0.622 nan 8.290 nan 0.000 0.458 80 S N 3.392 119.133 115.700 0.069 0.000 2.505 80 S HA 0.570 5.048 4.470 0.013 0.000 0.276 80 S C -0.278 174.418 174.600 0.159 0.000 1.274 80 S CA -0.634 57.630 58.200 0.105 0.000 1.053 80 S CB -0.304 62.963 63.200 0.112 0.000 0.919 80 S HN 0.583 nan 8.310 nan 0.000 0.490 81 I N -0.473 120.191 120.570 0.156 0.000 2.934 81 I HA 0.647 4.825 4.170 0.013 0.000 0.306 81 I C -0.761 175.464 176.117 0.181 0.000 1.110 81 I CA -0.818 60.542 61.300 0.100 0.000 1.019 81 I CB 2.383 40.401 38.000 0.031 0.000 1.227 81 I HN 0.247 nan 8.210 nan 0.000 0.434 82 T N 2.304 116.967 114.554 0.182 0.000 2.771 82 T HA 0.261 4.618 4.350 0.013 0.000 0.281 82 T C -0.751 174.037 174.700 0.145 0.000 0.982 82 T CA -0.013 62.222 62.100 0.226 0.000 0.978 82 T CB 0.950 70.055 68.868 0.396 0.000 0.930 82 T HN 0.623 nan 8.240 nan 0.000 0.447 83 D N 1.901 122.367 120.400 0.111 0.000 2.280 83 D HA 0.299 4.947 4.640 0.013 0.000 0.243 83 D C -0.755 175.617 176.300 0.120 0.000 1.129 83 D CA -0.509 53.539 54.000 0.081 0.000 0.848 83 D CB 0.467 41.310 40.800 0.072 0.000 1.107 83 D HN 0.447 nan 8.370 nan 0.000 0.471 84 c N 4.959 123.622 118.600 0.105 0.000 2.281 84 c HA 0.620 5.198 4.570 0.013 0.000 0.325 84 c C 0.247 174.467 174.090 0.216 0.000 1.282 84 c CA -0.721 55.697 56.329 0.148 0.000 1.640 84 c CB -0.205 42.331 42.510 0.044 0.000 2.288 84 c HN 0.526 nan 8.230 nan 0.000 0.507 85 R N 1.645 122.320 120.500 0.291 0.000 2.532 85 R HA 0.310 4.657 4.340 0.013 0.000 0.297 85 R C -0.474 175.936 176.300 0.183 0.000 0.984 85 R CA -0.435 55.803 56.100 0.231 0.000 0.884 85 R CB 1.460 31.836 30.300 0.126 0.000 1.182 85 R HN 0.758 nan 8.270 nan 0.000 0.442 86 E N 1.891 122.113 120.200 0.036 0.000 2.414 86 E HA -0.024 4.334 4.350 0.013 0.000 0.263 86 E C -0.126 176.393 176.600 -0.136 0.000 1.000 86 E CA 0.261 56.493 56.400 -0.280 0.000 0.914 86 E CB 0.764 30.302 29.700 -0.271 0.000 0.948 86 E HN 0.572 nan 8.360 nan 0.000 0.444 87 T N 0.447 114.908 114.554 -0.155 0.000 2.816 87 T HA 0.266 4.624 4.350 0.013 0.000 0.282 87 T C 1.179 175.839 174.700 -0.067 0.000 0.993 87 T CA -0.350 61.706 62.100 -0.072 0.000 0.994 87 T CB 1.466 70.302 68.868 -0.055 0.000 1.025 87 T HN 0.461 nan 8.240 nan 0.000 0.529 88 G N -0.248 108.530 108.800 -0.037 0.000 2.848 88 G HA2 0.075 4.043 3.960 0.013 0.000 0.208 88 G HA3 0.075 4.043 3.960 0.013 0.000 0.208 88 G C 1.088 175.970 174.900 -0.030 0.000 1.152 88 G CA -0.151 44.931 45.100 -0.029 0.000 0.789 88 G HN 0.664 nan 8.290 nan 0.000 0.531 89 S N -0.313 115.365 115.700 -0.037 0.000 2.597 89 S HA 0.256 4.734 4.470 0.013 0.000 0.224 89 S C 0.848 175.421 174.600 -0.044 0.000 0.955 89 S CA -0.300 57.881 58.200 -0.032 0.000 0.933 89 S CB 0.317 63.502 63.200 -0.025 0.000 0.788 89 S HN 0.204 nan 8.310 nan 0.000 0.488 90 S N 2.366 118.027 115.700 -0.065 0.000 2.422 90 S HA 0.422 4.900 4.470 0.013 0.000 0.298 90 S C -0.471 174.104 174.600 -0.043 0.000 1.118 90 S CA -0.521 57.627 58.200 -0.086 0.000 1.083 90 S CB 0.336 63.431 63.200 -0.175 0.000 0.971 90 S HN 0.312 nan 8.310 nan 0.000 0.478 91 K N 3.713 124.102 120.400 -0.019 0.000 2.324 91 K HA 0.240 4.568 4.320 0.013 0.000 0.253 91 K C 0.401 177.031 176.600 0.051 0.000 0.932 91 K CA -0.793 55.508 56.287 0.023 0.000 0.799 91 K CB 0.922 33.430 32.500 0.013 0.000 1.154 91 K HN 0.668 nan 8.250 nan 0.000 0.425 92 Y N 6.278 126.566 120.300 -0.020 0.000 1.993 92 Y HA -0.187 4.371 4.550 0.012 0.000 0.267 92 Y C -1.341 174.559 175.900 -0.000 0.000 1.155 92 Y CA 1.865 59.959 58.100 -0.009 0.000 1.105 92 Y CB -1.353 37.106 38.460 -0.002 0.000 0.960 92 Y HN 0.636 nan 8.280 nan 0.000 0.486 93 P HA -0.248 nan 4.420 nan 0.000 0.222 93 P C -0.510 176.576 177.300 -0.356 0.000 1.155 93 P CA 2.407 65.140 63.100 -0.611 0.000 0.890 93 P CB -0.183 31.353 31.700 -0.273 0.000 0.790 94 N N -1.770 116.819 118.700 -0.185 0.000 2.491 94 N HA 0.254 5.002 4.740 0.013 0.000 0.274 94 N C -1.288 174.194 175.510 -0.047 0.000 1.023 94 N CA -0.615 52.378 53.050 -0.096 0.000 0.902 94 N CB 0.868 39.316 38.487 -0.065 0.000 1.267 94 N HN -0.077 nan 8.380 nan 0.000 0.503 95 c N 2.514 121.115 118.600 0.002 0.000 2.394 95 c HA 0.613 5.191 4.570 0.013 0.000 0.362 95 c C 0.949 175.016 174.090 -0.037 0.000 1.268 95 c CA -0.731 55.585 56.329 -0.022 0.000 1.828 95 c CB -0.879 41.696 42.510 0.107 0.000 2.442 95 c HN 0.637 nan 8.230 nan 0.000 0.549 96 A N 3.876 126.608 122.820 -0.145 0.000 2.301 96 A HA 0.712 5.040 4.320 0.013 0.000 0.298 96 A C -1.045 176.388 177.584 -0.250 0.000 1.185 96 A CA -0.176 51.810 52.037 -0.085 0.000 0.830 96 A CB 0.270 19.237 19.000 -0.056 0.000 1.112 96 A HN 0.840 nan 8.150 nan 0.000 0.508 97 Y N 0.930 121.247 120.300 0.028 0.000 2.446 97 Y HA 0.422 4.982 4.550 0.016 0.000 0.345 97 Y C 0.492 176.419 175.900 0.044 0.000 0.984 97 Y CA -0.658 57.466 58.100 0.039 0.000 1.058 97 Y CB 1.931 40.420 38.460 0.049 0.000 1.220 97 Y HN 0.691 nan 8.280 nan 0.000 0.455 98 K N 1.982 122.492 120.400 0.184 0.000 2.312 98 K HA 0.250 4.578 4.320 0.013 0.000 0.287 98 K C -0.860 175.841 176.600 0.168 0.000 1.062 98 K CA -0.181 56.190 56.287 0.139 0.000 0.934 98 K CB 0.530 33.085 32.500 0.092 0.000 1.027 98 K HN 0.683 nan 8.250 nan 0.000 0.478 99 T N 3.789 118.432 114.554 0.150 0.000 2.761 99 T HA 0.141 4.499 4.350 0.013 0.000 0.296 99 T C -0.652 174.111 174.700 0.106 0.000 0.934 99 T CA -0.048 62.145 62.100 0.155 0.000 1.091 99 T CB 0.899 69.865 68.868 0.163 0.000 0.896 99 T HN 0.540 nan 8.240 nan 0.000 0.515 100 T N 4.832 119.448 114.554 0.102 0.000 2.812 100 T HA 0.305 4.663 4.350 0.013 0.000 0.282 100 T C -0.082 174.651 174.700 0.055 0.000 0.990 100 T CA -0.777 61.363 62.100 0.066 0.000 0.960 100 T CB 1.394 70.301 68.868 0.065 0.000 0.948 100 T HN 0.497 nan 8.240 nan 0.000 0.438 101 Q N 1.558 121.372 119.800 0.024 0.000 2.314 101 Q HA 0.635 4.983 4.340 0.013 0.000 0.258 101 Q C -0.348 175.667 176.000 0.025 0.000 0.954 101 Q CA -0.430 55.379 55.803 0.010 0.000 0.890 101 Q CB 1.081 29.802 28.738 -0.029 0.000 1.210 101 Q HN 0.792 nan 8.270 nan 0.000 0.410 102 A N 3.148 125.991 122.820 0.039 0.000 2.587 102 A HA 0.648 4.976 4.320 0.013 0.000 0.293 102 A C -1.376 176.227 177.584 0.032 0.000 1.087 102 A CA -0.934 51.125 52.037 0.036 0.000 0.692 102 A CB 1.506 20.534 19.000 0.047 0.000 1.291 102 A HN 0.804 nan 8.150 nan 0.000 0.407 103 N N 0.438 119.147 118.700 0.015 0.000 2.448 103 N HA 0.639 5.387 4.740 0.013 0.000 0.279 103 N C -1.062 174.430 175.510 -0.030 0.000 1.025 103 N CA -0.352 52.696 53.050 -0.004 0.000 0.898 103 N CB 1.781 40.257 38.487 -0.017 0.000 1.303 103 N HN 0.554 nan 8.380 nan 0.000 0.495 104 K N 0.310 120.687 120.400 -0.039 0.000 2.551 104 K HA 0.375 4.703 4.320 0.013 0.000 0.269 104 K C -1.395 175.173 176.600 -0.052 0.000 0.949 104 K CA -0.707 55.565 56.287 -0.024 0.000 0.849 104 K CB 1.134 33.671 32.500 0.062 0.000 1.411 104 K HN 0.455 nan 8.250 nan 0.000 0.432 105 H N 2.261 121.373 119.070 0.070 0.000 2.562 105 H HA 0.334 4.896 4.556 0.010 0.000 0.352 105 H C 0.153 175.519 175.328 0.063 0.000 1.125 105 H CA -0.138 55.950 56.048 0.067 0.000 1.379 105 H CB 0.730 30.527 29.762 0.057 0.000 1.464 105 H HN 0.525 nan 8.280 nan 0.000 0.563 106 I N -0.210 120.465 120.570 0.175 0.000 2.707 106 I HA 0.536 4.714 4.170 0.013 0.000 0.309 106 I C -0.536 175.533 176.117 -0.080 0.000 1.001 106 I CA -0.998 60.344 61.300 0.071 0.000 1.129 106 I CB 1.715 39.833 38.000 0.197 0.000 1.308 106 I HN 0.333 nan 8.210 nan 0.000 0.466 107 I N 4.983 125.358 120.570 -0.324 0.000 2.439 107 I HA 0.425 4.603 4.170 0.013 0.000 0.285 107 I C -0.499 175.364 176.117 -0.423 0.000 1.021 107 I CA -0.882 60.249 61.300 -0.282 0.000 1.091 107 I CB 1.937 39.802 38.000 -0.225 0.000 1.242 107 I HN 0.529 nan 8.210 nan 0.000 0.439 108 V N 2.684 122.458 119.914 -0.234 0.000 2.864 108 V HA 0.921 5.049 4.120 0.013 0.000 0.314 108 V C 0.121 176.170 176.094 -0.075 0.000 1.073 108 V CA -0.709 61.466 62.300 -0.208 0.000 0.956 108 V CB 1.688 33.386 31.823 -0.207 0.000 1.023 108 V HN 0.733 nan 8.190 nan 0.000 0.435 109 A N 1.887 124.710 122.820 0.006 0.000 2.327 109 A HA 0.752 5.080 4.320 0.013 0.000 0.283 109 A C -0.065 177.453 177.584 -0.109 0.000 1.127 109 A CA -0.273 51.782 52.037 0.029 0.000 0.810 109 A CB 0.462 19.513 19.000 0.086 0.000 1.066 109 A HN 1.149 nan 8.150 nan 0.000 0.492 110 c N 0.649 119.153 118.600 -0.160 0.000 2.707 110 c HA 0.896 5.474 4.570 0.013 0.000 0.313 110 c C -0.015 173.717 174.090 -0.596 0.000 1.209 110 c CA -0.389 55.610 56.329 -0.551 0.000 1.635 110 c CB 1.362 43.293 42.510 -0.965 0.000 2.206 110 c HN 0.986 nan 8.230 nan 0.000 0.485 111 E N -0.065 119.748 120.200 -0.644 0.000 2.388 111 E HA 0.526 4.884 4.350 0.013 0.000 0.282 111 E C -0.428 176.151 176.600 -0.035 0.000 1.026 111 E CA 0.144 56.444 56.400 -0.167 0.000 0.820 111 E CB 2.206 31.863 29.700 -0.073 0.000 1.226 111 E HN 1.360 nan 8.360 nan 0.000 0.432 112 G N 1.896 110.787 108.800 0.153 0.000 2.498 112 G HA2 -0.195 3.773 3.960 0.013 0.000 0.651 112 G HA3 -0.195 3.773 3.960 0.013 0.000 0.651 112 G C -0.304 174.676 174.900 0.133 0.000 1.284 112 G CA -0.077 45.082 45.100 0.098 0.000 0.950 112 G HN 0.504 nan 8.290 nan 0.000 0.511 113 N N 0.258 118.999 118.700 0.069 0.000 2.197 113 N HA 0.224 4.972 4.740 0.013 0.000 0.201 113 N C -1.633 173.899 175.510 0.036 0.000 1.148 113 N CA 0.231 53.309 53.050 0.047 0.000 0.883 113 N CB -0.375 38.126 38.487 0.023 0.000 1.012 113 N HN 0.543 nan 8.380 nan 0.000 0.507 114 P HA 0.185 nan 4.420 nan 0.000 0.292 114 P C -1.265 176.077 177.300 0.070 0.000 1.326 114 P CA -0.373 62.750 63.100 0.038 0.000 0.787 114 P CB 0.013 31.721 31.700 0.014 0.000 0.903 115 Y N 4.749 125.001 120.300 -0.080 0.000 2.624 115 Y HA 0.321 4.877 4.550 0.009 0.000 0.354 115 Y C 0.257 176.074 175.900 -0.138 0.000 1.051 115 Y CA -0.383 57.650 58.100 -0.112 0.000 1.377 115 Y CB -0.118 38.256 38.460 -0.144 0.000 1.168 115 Y HN 0.257 nan 8.280 nan 0.000 0.525 116 V N 4.054 123.772 119.914 -0.327 0.000 3.130 116 V HA 0.730 4.858 4.120 0.013 0.000 0.310 116 V C -2.944 172.892 176.094 -0.430 0.000 1.158 116 V CA -3.348 58.766 62.300 -0.310 0.000 1.029 116 V CB 2.014 33.736 31.823 -0.170 0.000 1.057 116 V HN 0.426 nan 8.190 nan 0.000 0.436 117 P HA 0.252 nan 4.420 nan 0.000 0.267 117 P C 0.437 177.339 177.300 -0.665 0.000 1.205 117 P CA 0.348 62.979 63.100 -0.781 0.000 0.765 117 P CB 0.914 31.759 31.700 -1.423 0.000 0.828 118 V N -0.196 119.493 119.914 -0.375 0.000 3.398 118 V HA 0.401 4.529 4.120 0.013 0.000 0.298 118 V C -0.127 176.090 176.094 0.206 0.000 1.496 118 V CA 0.130 62.397 62.300 -0.055 0.000 1.044 118 V CB -0.872 30.935 31.823 -0.027 0.000 0.880 118 V HN 0.637 nan 8.190 nan 0.000 0.443 119 H N -0.382 118.746 119.070 0.097 0.000 3.155 119 H HA 0.488 5.051 4.556 0.012 0.000 0.328 119 H C -2.051 173.413 175.328 0.228 0.000 1.059 119 H CA -0.685 55.499 56.048 0.226 0.000 1.378 119 H CB 1.401 31.209 29.762 0.077 0.000 1.998 119 H HN 0.138 nan 8.280 nan 0.000 0.480 120 F N 4.785 124.408 119.950 -0.545 0.000 2.421 120 F HA 0.202 4.731 4.527 0.004 0.000 0.358 120 F C 0.548 175.812 175.800 -0.892 0.000 1.115 120 F CA 0.129 57.723 58.000 -0.677 0.000 1.160 120 F CB 0.842 39.107 39.000 -1.225 0.000 1.123 120 F HN 0.811 nan 8.300 nan 0.000 0.508 121 D N 3.502 123.344 120.400 -0.929 0.000 2.369 121 D HA 0.383 5.031 4.640 0.013 0.000 0.231 121 D C -0.340 175.764 176.300 -0.326 0.000 0.967 121 D CA 0.993 54.758 54.000 -0.392 0.000 0.905 121 D CB 0.505 41.238 40.800 -0.111 0.000 1.044 121 D HN 0.575 nan 8.370 nan 0.000 0.487 122 A N -1.016 121.457 122.820 -0.579 0.000 2.544 122 A HA 0.581 4.909 4.320 0.013 0.000 0.291 122 A C -1.338 176.133 177.584 -0.188 0.000 1.055 122 A CA -0.275 51.632 52.037 -0.217 0.000 0.651 122 A CB 0.834 19.775 19.000 -0.098 0.000 1.296 122 A HN 0.172 nan 8.150 nan 0.000 0.431 123 S N -0.541 115.204 115.700 0.075 0.000 2.542 123 S HA 0.925 5.403 4.470 0.013 0.000 0.293 123 S C -0.255 174.403 174.600 0.098 0.000 1.089 123 S CA 0.026 58.302 58.200 0.127 0.000 0.961 123 S CB 1.244 64.582 63.200 0.230 0.000 1.062 123 S HN 2.311 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.987 119.914 0.122 0.000 2.409 124 V HA 0.000 4.128 4.120 0.013 0.000 0.244 124 V CA 0.000 62.370 62.300 0.118 0.000 1.235 124 V CB 0.000 31.868 31.823 0.075 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556