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 2fbd_1_B DATA FIRST_RESID 1 DATA SEQUENCE KTFTRcSLAR EMYALGVPKS ELPQWTcIAE HESSYRTNVV GPTNSNGSND DATA SEQUENCE YGIFQINNYY WcQPSNGRFS YNEcHLScDA LLTDNISNSV TcARKIKSQQ DATA SEQUENCE GWTAWSTWKY cSGSLPSIND cF 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 0.000 176.588 176.600 -0.020 0.000 0.988 1 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 1 K CB 0.000 32.442 32.500 -0.097 0.000 1.064 2 T N 2.951 117.462 114.554 -0.072 0.000 2.841 2 T HA 0.503 4.815 4.350 -0.063 0.000 0.285 2 T C -0.834 173.810 174.700 -0.093 0.000 0.991 2 T CA -0.476 61.630 62.100 0.010 0.000 0.966 2 T CB 0.280 69.168 68.868 0.033 0.000 0.962 2 T HN 0.345 nan 8.240 nan 0.000 0.438 3 F N 2.136 122.078 119.950 -0.012 0.000 2.368 3 F HA 0.552 5.042 4.527 -0.061 0.000 0.315 3 F C 1.574 177.183 175.800 -0.320 0.000 1.145 3 F CA -0.409 57.518 58.000 -0.121 0.000 1.095 3 F CB 1.089 40.035 39.000 -0.089 0.000 1.286 3 F HN 0.556 nan 8.300 nan 0.000 0.530 4 T N -1.941 112.493 114.554 -0.199 0.000 2.948 4 T HA 0.343 4.655 4.350 -0.063 0.000 0.285 4 T C 1.076 175.387 174.700 -0.649 0.000 1.019 4 T CA -0.863 60.952 62.100 -0.475 0.000 1.013 4 T CB 1.633 70.361 68.868 -0.233 0.000 1.117 4 T HN 0.665 nan 8.240 nan 0.000 0.533 5 R N -0.480 119.612 120.500 -0.680 0.000 2.113 5 R HA -0.134 4.168 4.340 -0.063 0.000 0.244 5 R C 2.080 178.306 176.300 -0.122 0.000 1.142 5 R CA 2.248 58.167 56.100 -0.302 0.000 0.953 5 R CB -0.935 29.332 30.300 -0.054 0.000 0.860 5 R HN 0.791 nan 8.270 nan 0.000 0.438 6 c N 0.074 118.600 118.600 -0.124 0.000 2.475 6 c HA 0.006 4.538 4.570 -0.063 0.000 0.279 6 c C 3.062 177.087 174.090 -0.109 0.000 1.322 6 c CA 0.910 57.168 56.329 -0.118 0.000 1.734 6 c CB -0.602 41.826 42.510 -0.136 0.000 2.005 6 c HN 0.765 nan 8.230 nan 0.000 0.495 7 S N 1.119 116.791 115.700 -0.048 0.000 2.368 7 S HA -0.156 4.276 4.470 -0.063 0.000 0.224 7 S C 1.759 176.491 174.600 0.221 0.000 1.029 7 S CA 1.377 59.621 58.200 0.075 0.000 0.988 7 S CB -0.666 62.578 63.200 0.074 0.000 0.838 7 S HN 0.444 nan 8.310 nan 0.000 0.462 8 L N 2.297 123.615 121.223 0.159 0.000 2.027 8 L HA 0.194 4.496 4.340 -0.063 0.000 0.206 8 L C 2.744 179.615 176.870 0.002 0.000 1.074 8 L CA 1.737 56.513 54.840 -0.107 0.000 0.745 8 L CB -1.391 40.554 42.059 -0.189 0.000 0.898 8 L HN 0.358 nan 8.230 nan 0.000 0.433 9 A N -0.353 122.503 122.820 0.059 0.000 1.908 9 A HA -0.249 4.033 4.320 -0.063 0.000 0.218 9 A C 2.426 180.116 177.584 0.176 0.000 1.181 9 A CA 2.009 54.144 52.037 0.163 0.000 0.627 9 A CB -0.566 18.529 19.000 0.158 0.000 0.818 9 A HN 0.516 nan 8.150 nan 0.000 0.445 10 R N -0.485 119.990 120.500 -0.041 0.000 2.073 10 R HA -0.106 4.196 4.340 -0.063 0.000 0.234 10 R C 2.220 178.622 176.300 0.170 0.000 1.134 10 R CA 1.559 57.635 56.100 -0.040 0.000 0.952 10 R CB -0.337 29.864 30.300 -0.166 0.000 0.850 10 R HN 0.664 nan 8.270 nan 0.000 0.433 11 E N 0.365 120.644 120.200 0.132 0.000 2.072 11 E HA -0.177 4.135 4.350 -0.063 0.000 0.191 11 E C 2.097 178.758 176.600 0.102 0.000 0.985 11 E CA 1.227 57.706 56.400 0.132 0.000 0.801 11 E CB -0.044 29.756 29.700 0.166 0.000 0.750 11 E HN 0.343 nan 8.360 nan 0.000 0.452 12 M N -0.134 119.519 119.600 0.087 0.000 2.117 12 M HA -0.183 4.259 4.480 -0.063 0.000 0.262 12 M C 2.328 178.708 176.300 0.134 0.000 1.065 12 M CA 1.350 56.686 55.300 0.060 0.000 1.114 12 M CB -0.422 32.203 32.600 0.041 0.000 1.361 12 M HN 0.155 nan 8.290 nan 0.000 0.408 13 Y N 1.238 121.634 120.300 0.161 0.000 2.128 13 Y HA -0.257 4.254 4.550 -0.065 0.000 0.284 13 Y C 2.421 178.399 175.900 0.130 0.000 1.154 13 Y CA 1.805 60.022 58.100 0.193 0.000 1.149 13 Y CB -0.489 38.217 38.460 0.409 0.000 0.976 13 Y HN 0.174 nan 8.280 nan 0.000 0.505 14 A N 0.315 123.216 122.820 0.135 0.000 1.940 14 A HA -0.180 4.102 4.320 -0.063 0.000 0.219 14 A C 2.134 179.677 177.584 -0.068 0.000 1.176 14 A CA 1.880 53.927 52.037 0.016 0.000 0.631 14 A CB -1.186 17.878 19.000 0.108 0.000 0.814 14 A HN 0.559 nan 8.150 nan 0.000 0.446 15 L N -1.312 119.889 121.223 -0.037 0.000 2.610 15 L HA 0.156 4.458 4.340 -0.063 0.000 0.232 15 L C 1.596 178.413 176.870 -0.089 0.000 1.149 15 L CA 0.553 55.362 54.840 -0.051 0.000 0.872 15 L CB -0.185 41.852 42.059 -0.036 0.000 0.992 15 L HN 0.631 nan 8.230 nan 0.000 0.447 16 G N -0.584 108.128 108.800 -0.147 0.000 2.163 16 G HA2 -0.218 3.704 3.960 -0.063 0.000 0.213 16 G HA3 -0.218 3.704 3.960 -0.063 0.000 0.213 16 G C 0.147 174.988 174.900 -0.099 0.000 0.991 16 G CA -0.190 44.817 45.100 -0.155 0.000 0.653 16 G HN 0.051 nan 8.290 nan 0.000 0.518 17 V N 2.148 122.030 119.914 -0.053 0.000 2.555 17 V HA 0.389 4.471 4.120 -0.063 0.000 0.286 17 V C -1.362 174.807 176.094 0.125 0.000 1.044 17 V CA -1.160 61.168 62.300 0.046 0.000 1.026 17 V CB 1.226 33.079 31.823 0.050 0.000 0.981 17 V HN 0.146 nan 8.190 nan 0.000 0.480 18 P HA 0.151 nan 4.420 nan 0.000 0.268 18 P C 0.659 178.096 177.300 0.228 0.000 1.205 18 P CA -0.212 62.985 63.100 0.163 0.000 0.771 18 P CB 0.601 32.375 31.700 0.124 0.000 0.858 19 K N 1.450 121.970 120.400 0.200 0.000 2.113 19 K HA -0.173 4.109 4.320 -0.063 0.000 0.208 19 K C 1.968 178.626 176.600 0.095 0.000 1.047 19 K CA 2.192 58.522 56.287 0.073 0.000 0.928 19 K CB -0.411 31.967 32.500 -0.203 0.000 0.716 19 K HN 0.586 nan 8.250 nan 0.000 0.446 20 S N 0.743 116.501 115.700 0.096 0.000 2.419 20 S HA -0.164 4.268 4.470 -0.063 0.000 0.235 20 S C 1.570 176.262 174.600 0.152 0.000 1.019 20 S CA 1.169 59.428 58.200 0.098 0.000 0.982 20 S CB -0.169 63.083 63.200 0.086 0.000 0.789 20 S HN 0.330 nan 8.310 nan 0.000 0.490 21 E N 0.640 120.982 120.200 0.237 0.000 2.435 21 E HA 0.183 4.496 4.350 -0.063 0.000 0.195 21 E C 1.700 178.486 176.600 0.310 0.000 1.029 21 E CA 0.222 56.815 56.400 0.322 0.000 0.865 21 E CB -0.164 29.826 29.700 0.483 0.000 0.833 21 E HN 0.561 nan 8.360 nan 0.000 0.510 22 L N 0.620 122.035 121.223 0.320 0.000 2.109 22 L HA -0.060 4.242 4.340 -0.063 0.000 0.207 22 L C -0.744 176.270 176.870 0.239 0.000 1.086 22 L CA 0.846 55.906 54.840 0.367 0.000 0.760 22 L CB -1.257 41.017 42.059 0.359 0.000 0.910 22 L HN 0.052 nan 8.230 nan 0.000 0.437 23 P HA -0.194 nan 4.420 nan 0.000 0.216 23 P C 1.355 178.650 177.300 -0.009 0.000 1.153 23 P CA 1.250 64.390 63.100 0.067 0.000 0.858 23 P CB 0.085 31.798 31.700 0.021 0.000 0.789 24 Q N -1.899 117.805 119.800 -0.160 0.000 2.046 24 Q HA -0.135 4.167 4.340 -0.063 0.000 0.200 24 Q C 2.098 177.890 176.000 -0.346 0.000 0.975 24 Q CA 1.689 57.215 55.803 -0.461 0.000 0.836 24 Q CB -1.162 26.859 28.738 -1.195 0.000 0.896 24 Q HN 0.386 nan 8.270 nan 0.000 0.428 25 W N 0.376 121.627 121.300 -0.083 0.000 2.358 25 W HA -0.180 4.453 4.660 -0.046 0.000 0.303 25 W C 2.440 179.040 176.519 0.136 0.000 1.208 25 W CA 1.458 58.818 57.345 0.026 0.000 1.274 25 W CB -0.387 29.137 29.460 0.106 0.000 1.138 25 W HN 0.287 nan 8.180 nan 0.000 0.515 26 T N -3.428 111.358 114.554 0.387 0.000 2.857 26 T HA -0.252 4.061 4.350 -0.063 0.000 0.266 26 T C 1.772 176.612 174.700 0.234 0.000 1.048 26 T CA 1.222 63.548 62.100 0.376 0.000 1.139 26 T CB -1.153 67.932 68.868 0.363 0.000 0.874 26 T HN 0.283 nan 8.240 nan 0.000 0.455 27 c N 0.925 119.609 118.600 0.141 0.000 2.413 27 c HA 0.065 4.597 4.570 -0.063 0.000 0.276 27 c C 2.629 176.794 174.090 0.126 0.000 1.236 27 c CA 0.446 56.834 56.329 0.098 0.000 1.735 27 c CB -1.542 40.992 42.510 0.041 0.000 2.031 27 c HN 0.647 nan 8.230 nan 0.000 0.474 28 I N 1.339 121.966 120.570 0.096 0.000 2.179 28 I HA -0.156 3.976 4.170 -0.063 0.000 0.242 28 I C 2.891 179.093 176.117 0.143 0.000 1.088 28 I CA 1.659 63.014 61.300 0.092 0.000 1.357 28 I CB -0.593 37.332 38.000 -0.126 0.000 1.051 28 I HN 0.422 nan 8.210 nan 0.000 0.409 29 A N 0.228 123.154 122.820 0.176 0.000 1.908 29 A HA -0.295 3.987 4.320 -0.063 0.000 0.218 29 A C 2.292 179.666 177.584 -0.349 0.000 1.181 29 A CA 2.103 54.129 52.037 -0.018 0.000 0.627 29 A CB -0.723 18.274 19.000 -0.005 0.000 0.818 29 A HN 0.513 nan 8.150 nan 0.000 0.445 30 E N -1.137 118.711 120.200 -0.586 0.000 2.058 30 E HA -0.263 4.049 4.350 -0.063 0.000 0.194 30 E C 1.990 178.350 176.600 -0.399 0.000 0.997 30 E CA 1.369 57.276 56.400 -0.822 0.000 0.801 30 E CB -0.243 29.102 29.700 -0.592 0.000 0.746 30 E HN 0.766 nan 8.360 nan 0.000 0.450 31 H N -0.032 118.929 119.070 -0.182 0.000 2.326 31 H HA -0.061 4.460 4.556 -0.059 0.000 0.301 31 H C 2.160 177.478 175.328 -0.016 0.000 1.081 31 H CA 1.384 57.382 56.048 -0.084 0.000 1.334 31 H CB 0.219 29.979 29.762 -0.003 0.000 1.385 31 H HN 0.225 nan 8.280 nan 0.000 0.504 32 E N 0.383 120.678 120.200 0.158 0.000 2.047 32 E HA -0.078 4.234 4.350 -0.063 0.000 0.191 32 E C 1.846 178.493 176.600 0.077 0.000 0.987 32 E CA 1.458 57.963 56.400 0.174 0.000 0.799 32 E CB 0.007 29.871 29.700 0.273 0.000 0.752 32 E HN 0.461 nan 8.360 nan 0.000 0.449 33 S N -1.528 114.165 115.700 -0.011 0.000 2.893 33 S HA 0.140 4.572 4.470 -0.063 0.000 0.258 33 S C 0.387 174.954 174.600 -0.055 0.000 1.034 33 S CA 0.142 58.328 58.200 -0.023 0.000 1.167 33 S CB 0.522 63.705 63.200 -0.028 0.000 1.137 33 S HN -0.029 nan 8.310 nan 0.000 0.650 34 S N 1.338 116.952 115.700 -0.143 0.000 3.521 34 S HA -0.251 4.181 4.470 -0.063 0.000 0.362 34 S C 0.042 174.637 174.600 -0.008 0.000 1.044 34 S CA 1.022 59.127 58.200 -0.159 0.000 1.091 34 S CB -2.384 60.791 63.200 -0.042 0.000 0.908 34 S HN 0.991 nan 8.310 nan 0.000 0.473 35 Y N -2.942 117.364 120.300 0.010 0.000 4.841 35 Y HA -0.271 4.241 4.550 -0.063 0.000 0.242 35 Y C 0.767 176.718 175.900 0.084 0.000 1.002 35 Y CA 0.916 59.037 58.100 0.035 0.000 2.011 35 Y CB -1.832 36.687 38.460 0.097 0.000 1.554 35 Y HN 0.527 nan 8.280 nan 0.000 0.618 36 R N 0.511 121.096 120.500 0.141 0.000 2.308 36 R HA 0.363 4.665 4.340 -0.063 0.000 0.305 36 R C 1.418 177.771 176.300 0.089 0.000 1.053 36 R CA 0.479 56.649 56.100 0.117 0.000 0.957 36 R CB 0.787 31.126 30.300 0.065 0.000 1.022 36 R HN 0.344 nan 8.270 nan 0.000 0.461 37 T N -1.706 112.922 114.554 0.123 0.000 2.942 37 T HA -0.121 4.191 4.350 -0.063 0.000 0.265 37 T C 1.192 175.936 174.700 0.073 0.000 1.062 37 T CA 0.748 62.906 62.100 0.097 0.000 1.139 37 T CB -0.073 68.888 68.868 0.156 0.000 0.883 37 T HN 0.608 nan 8.240 nan 0.000 0.468 38 N N 1.700 120.439 118.700 0.065 0.000 2.313 38 N HA 0.077 4.779 4.740 -0.063 0.000 0.207 38 N C -0.318 175.217 175.510 0.042 0.000 1.141 38 N CA -0.236 52.849 53.050 0.060 0.000 0.830 38 N CB -0.247 38.269 38.487 0.048 0.000 1.008 38 N HN 0.295 nan 8.380 nan 0.000 0.481 39 V N 1.056 120.988 119.914 0.029 0.000 2.498 39 V HA 0.238 4.320 4.120 -0.063 0.000 0.279 39 V C 0.204 176.257 176.094 -0.067 0.000 1.048 39 V CA -0.807 61.489 62.300 -0.007 0.000 0.967 39 V CB 1.609 33.432 31.823 0.001 0.000 0.988 39 V HN -0.020 nan 8.190 nan 0.000 0.473 40 V N 4.446 124.279 119.914 -0.134 0.000 2.347 40 V HA 0.557 4.639 4.120 -0.063 0.000 0.280 40 V C 0.943 176.923 176.094 -0.191 0.000 1.021 40 V CA -0.351 61.758 62.300 -0.319 0.000 0.847 40 V CB 1.207 32.791 31.823 -0.399 0.000 0.990 40 V HN 0.994 nan 8.190 nan 0.000 0.444 41 G N 6.032 114.730 108.800 -0.170 0.000 2.664 41 G HA2 0.374 4.296 3.960 -0.063 0.000 0.242 41 G HA3 0.374 4.296 3.960 -0.063 0.000 0.242 41 G C -2.341 172.528 174.900 -0.052 0.000 1.225 41 G CA -0.812 44.250 45.100 -0.062 0.000 0.849 41 G HN 0.574 nan 8.290 nan 0.000 0.581 42 P HA 0.098 nan 4.420 nan 0.000 0.267 42 P C 0.261 177.565 177.300 0.006 0.000 1.200 42 P CA -0.011 63.088 63.100 -0.001 0.000 0.772 42 P CB 0.267 31.975 31.700 0.014 0.000 0.855 43 T N 3.448 118.007 114.554 0.009 0.000 2.908 43 T HA 0.053 4.365 4.350 -0.063 0.000 0.301 43 T C 0.705 175.422 174.700 0.028 0.000 1.019 43 T CA 0.073 62.186 62.100 0.021 0.000 1.152 43 T CB -0.378 68.503 68.868 0.022 0.000 0.966 43 T HN 0.352 nan 8.240 nan 0.000 0.540 44 N N 1.453 120.175 118.700 0.038 0.000 2.381 44 N HA 0.071 4.773 4.740 -0.063 0.000 0.254 44 N C 1.648 177.172 175.510 0.023 0.000 1.264 44 N CA -0.201 52.872 53.050 0.039 0.000 0.942 44 N CB 0.710 39.230 38.487 0.054 0.000 1.190 44 N HN 0.687 nan 8.380 nan 0.000 0.495 45 S N 0.068 115.780 115.700 0.019 0.000 2.442 45 S HA -0.173 4.259 4.470 -0.063 0.000 0.236 45 S C 0.998 175.593 174.600 -0.008 0.000 1.007 45 S CA 0.935 59.140 58.200 0.008 0.000 0.965 45 S CB -0.356 62.850 63.200 0.010 0.000 0.773 45 S HN 0.718 nan 8.310 nan 0.000 0.504 46 N N 1.058 119.745 118.700 -0.022 0.000 2.314 46 N HA 0.228 4.930 4.740 -0.063 0.000 0.200 46 N C 1.186 176.664 175.510 -0.054 0.000 1.135 46 N CA 0.586 53.598 53.050 -0.062 0.000 0.835 46 N CB -0.366 38.044 38.487 -0.127 0.000 0.989 46 N HN 0.596 nan 8.380 nan 0.000 0.478 47 G N -0.140 108.652 108.800 -0.012 0.000 2.179 47 G HA2 -0.326 3.596 3.960 -0.063 0.000 0.260 47 G HA3 -0.326 3.596 3.960 -0.063 0.000 0.260 47 G C 0.172 175.093 174.900 0.035 0.000 0.977 47 G CA 0.561 45.667 45.100 0.010 0.000 0.641 47 G HN 0.877 nan 8.290 nan 0.000 0.533 48 S N -0.559 115.161 115.700 0.033 0.000 2.624 48 S HA 0.660 5.092 4.470 -0.063 0.000 0.263 48 S C -0.049 174.618 174.600 0.110 0.000 1.287 48 S CA 0.281 58.536 58.200 0.092 0.000 0.990 48 S CB 1.580 64.839 63.200 0.098 0.000 0.950 48 S HN 0.510 nan 8.310 nan 0.000 0.561 49 N N 0.056 118.862 118.700 0.176 0.000 2.242 49 N HA 0.462 5.164 4.740 -0.063 0.000 0.292 49 N C -2.050 173.582 175.510 0.203 0.000 1.125 49 N CA -0.777 52.345 53.050 0.119 0.000 0.783 49 N CB 1.622 40.133 38.487 0.040 0.000 1.558 49 N HN 0.600 nan 8.380 nan 0.000 0.472 50 D N 0.687 121.123 120.400 0.060 0.000 2.185 50 D HA 0.297 4.899 4.640 -0.063 0.000 0.247 50 D C -0.955 175.322 176.300 -0.040 0.000 1.027 50 D CA 0.068 54.166 54.000 0.164 0.000 0.861 50 D CB 1.413 42.308 40.800 0.159 0.000 1.202 50 D HN 0.363 nan 8.370 nan 0.000 0.453 51 Y N 0.149 120.538 120.300 0.149 0.000 2.350 51 Y HA 0.483 4.994 4.550 -0.064 0.000 0.338 51 Y C 1.042 177.017 175.900 0.126 0.000 0.961 51 Y CA -0.124 58.050 58.100 0.123 0.000 1.100 51 Y CB 2.022 40.551 38.460 0.115 0.000 1.179 51 Y HN 0.686 nan 8.280 nan 0.000 0.454 52 G N 2.166 111.074 108.800 0.180 0.000 2.681 52 G HA2 -0.291 3.631 3.960 -0.063 0.000 0.220 52 G HA3 -0.291 3.631 3.960 -0.063 0.000 0.220 52 G C 0.625 175.551 174.900 0.042 0.000 1.353 52 G CA -0.090 45.084 45.100 0.122 0.000 0.872 52 G HN 0.834 nan 8.290 nan 0.000 0.557 53 I N -0.782 119.726 120.570 -0.104 0.000 2.361 53 I HA 0.055 4.187 4.170 -0.063 0.000 0.251 53 I C 1.878 177.774 176.117 -0.369 0.000 1.133 53 I CA 1.643 62.754 61.300 -0.314 0.000 1.413 53 I CB -0.137 37.523 38.000 -0.567 0.000 1.073 53 I HN 0.362 nan 8.210 nan 0.000 0.424 54 F N 0.820 120.868 119.950 0.164 0.000 2.664 54 F HA 0.247 4.736 4.527 -0.063 0.000 0.303 54 F C 0.616 176.679 175.800 0.438 0.000 1.092 54 F CA -0.546 57.627 58.000 0.289 0.000 1.305 54 F CB -0.340 38.855 39.000 0.325 0.000 1.054 54 F HN -0.023 nan 8.300 nan 0.000 0.565 55 Q N 1.164 121.199 119.800 0.392 0.000 2.448 55 Q HA -0.204 4.098 4.340 -0.063 0.000 0.356 55 Q C -0.361 175.853 176.000 0.356 0.000 1.430 55 Q CA 0.634 56.633 55.803 0.328 0.000 1.011 55 Q CB -1.640 27.270 28.738 0.286 0.000 1.203 55 Q HN 0.483 nan 8.270 nan 0.000 0.351 56 I N 1.229 122.014 120.570 0.358 0.000 2.365 56 I HA 0.138 4.270 4.170 -0.063 0.000 0.291 56 I C 1.193 177.541 176.117 0.386 0.000 1.004 56 I CA -0.236 61.238 61.300 0.290 0.000 1.311 56 I CB 0.906 39.052 38.000 0.245 0.000 1.401 56 I HN 0.196 nan 8.210 nan 0.000 0.491 57 N N 5.341 124.310 118.700 0.448 0.000 2.520 57 N HA -0.007 4.695 4.740 -0.063 0.000 0.273 57 N C 0.515 176.274 175.510 0.415 0.000 1.155 57 N CA -0.241 53.085 53.050 0.461 0.000 0.967 57 N CB 0.810 39.591 38.487 0.490 0.000 1.092 57 N HN 0.636 nan 8.380 nan 0.000 0.457 58 N N 3.340 122.236 118.700 0.326 0.000 2.398 58 N HA -0.143 4.559 4.740 -0.063 0.000 0.188 58 N C 0.774 176.318 175.510 0.056 0.000 1.122 58 N CA 0.461 53.606 53.050 0.158 0.000 0.866 58 N CB -0.337 38.252 38.487 0.170 0.000 0.970 58 N HN 0.617 nan 8.380 nan 0.000 0.462 59 Y N -0.253 119.994 120.300 -0.088 0.000 2.476 59 Y HA 0.164 4.675 4.550 -0.064 0.000 0.283 59 Y C 0.733 176.367 175.900 -0.444 0.000 1.109 59 Y CA 0.764 58.681 58.100 -0.306 0.000 1.246 59 Y CB 0.228 38.445 38.460 -0.404 0.000 1.068 59 Y HN -0.079 nan 8.280 nan 0.000 0.552 60 Y N -3.496 116.713 120.300 -0.152 0.000 2.581 60 Y HA 0.102 4.616 4.550 -0.061 0.000 0.271 60 Y C 1.069 176.521 175.900 -0.746 0.000 1.100 60 Y CA 0.292 58.050 58.100 -0.570 0.000 1.281 60 Y CB -0.325 37.559 38.460 -0.959 0.000 1.237 60 Y HN 0.053 nan 8.280 nan 0.000 0.514 61 W N -1.293 120.051 121.300 0.073 0.000 2.904 61 W HA 0.319 4.941 4.660 -0.063 0.000 0.265 61 W C 0.184 176.655 176.519 -0.080 0.000 1.138 61 W CA -0.152 57.187 57.345 -0.009 0.000 1.455 61 W CB 0.478 29.954 29.460 0.026 0.000 0.924 61 W HN -0.066 nan 8.180 nan 0.000 0.619 62 c N -0.325 118.325 118.600 0.082 0.000 2.898 62 c HA 0.706 5.238 4.570 -0.063 0.000 0.304 62 c C -0.440 173.566 174.090 -0.141 0.000 1.237 62 c CA -1.153 55.155 56.329 -0.035 0.000 1.529 62 c CB 1.108 43.587 42.510 -0.052 0.000 2.021 62 c HN 0.121 nan 8.230 nan 0.000 0.474 63 Q N 2.012 121.721 119.800 -0.152 0.000 2.337 63 Q HA 0.520 4.822 4.340 -0.063 0.000 0.255 63 Q C -2.549 173.349 176.000 -0.171 0.000 0.997 63 Q CA -1.432 54.267 55.803 -0.175 0.000 0.925 63 Q CB 0.626 29.282 28.738 -0.136 0.000 1.212 63 Q HN 0.608 nan 8.270 nan 0.000 0.436 64 P HA -0.042 nan 4.420 nan 0.000 0.265 64 P C 0.072 177.326 177.300 -0.075 0.000 1.193 64 P CA 0.282 63.313 63.100 -0.115 0.000 0.765 64 P CB 0.883 32.554 31.700 -0.047 0.000 0.823 65 S N 2.250 117.918 115.700 -0.052 0.000 2.447 65 S HA -0.162 4.270 4.470 -0.063 0.000 0.233 65 S C 1.324 175.918 174.600 -0.010 0.000 1.006 65 S CA 1.037 59.221 58.200 -0.027 0.000 0.957 65 S CB -1.039 62.155 63.200 -0.010 0.000 0.773 65 S HN 0.518 nan 8.310 nan 0.000 0.507 66 N N 1.794 120.495 118.700 0.001 0.000 2.571 66 N HA 0.138 4.840 4.740 -0.063 0.000 0.189 66 N C 1.345 176.857 175.510 0.002 0.000 1.154 66 N CA 0.900 53.956 53.050 0.010 0.000 0.907 66 N CB -1.026 37.476 38.487 0.025 0.000 0.977 66 N HN 0.691 nan 8.380 nan 0.000 0.449 67 G N 0.429 109.220 108.800 -0.015 0.000 2.176 67 G HA2 -0.369 3.553 3.960 -0.063 0.000 0.253 67 G HA3 -0.369 3.553 3.960 -0.063 0.000 0.253 67 G C 0.053 174.944 174.900 -0.014 0.000 0.979 67 G CA 0.181 45.269 45.100 -0.020 0.000 0.641 67 G HN 0.860 nan 8.290 nan 0.000 0.530 68 R N -0.599 119.899 120.500 -0.003 0.000 2.643 68 R HA 0.515 4.817 4.340 -0.063 0.000 0.270 68 R C 0.503 176.798 176.300 -0.007 0.000 1.061 68 R CA -0.438 55.678 56.100 0.027 0.000 1.107 68 R CB 0.423 30.754 30.300 0.051 0.000 0.999 68 R HN 0.465 nan 8.270 nan 0.000 0.460 69 F N 2.122 122.017 119.950 -0.092 0.000 2.623 69 F HA 0.069 4.558 4.527 -0.064 0.000 0.383 69 F C -0.094 175.534 175.800 -0.287 0.000 1.077 69 F CA 1.067 58.950 58.000 -0.194 0.000 1.268 69 F CB 0.680 39.549 39.000 -0.218 0.000 1.053 69 F HN 0.665 nan 8.300 nan 0.000 0.571 70 S N 4.517 119.374 115.700 -1.405 0.000 2.569 70 S HA 0.346 4.779 4.470 -0.063 0.000 0.280 70 S C 0.204 173.769 174.600 -1.726 0.000 1.111 70 S CA -0.723 56.628 58.200 -1.415 0.000 0.887 70 S CB 0.793 63.609 63.200 -0.640 0.000 1.095 70 S HN 0.599 nan 8.310 nan 0.000 0.476 71 Y N 2.451 122.059 120.300 -1.153 0.000 2.421 71 Y HA 0.085 4.598 4.550 -0.062 0.000 0.292 71 Y C 1.641 177.258 175.900 -0.472 0.000 1.136 71 Y CA 1.248 58.962 58.100 -0.642 0.000 1.255 71 Y CB -0.248 37.958 38.460 -0.423 0.000 0.991 71 Y HN 0.826 nan 8.280 nan 0.000 0.552 72 N N 1.213 119.708 118.700 -0.341 0.000 2.699 72 N HA -0.272 4.430 4.740 -0.063 0.000 0.256 72 N C 0.772 176.112 175.510 -0.284 0.000 0.993 72 N CA 0.864 53.770 53.050 -0.239 0.000 0.759 72 N CB -0.924 37.437 38.487 -0.211 0.000 0.906 72 N HN 0.489 nan 8.380 nan 0.000 0.541 73 E N -0.699 119.342 120.200 -0.266 0.000 2.268 73 E HA 0.054 4.366 4.350 -0.063 0.000 0.195 73 E C 1.244 177.597 176.600 -0.410 0.000 0.995 73 E CA 1.509 57.708 56.400 -0.335 0.000 0.836 73 E CB -0.343 29.180 29.700 -0.296 0.000 0.763 73 E HN 0.603 nan 8.360 nan 0.000 0.491 74 c N 0.070 118.601 118.600 -0.115 0.000 2.618 74 c HA 0.163 4.695 4.570 -0.063 0.000 0.264 74 c C -0.036 174.019 174.090 -0.058 0.000 1.334 74 c CA 0.549 56.856 56.329 -0.036 0.000 1.731 74 c CB -1.761 40.823 42.510 0.122 0.000 1.852 74 c HN 0.627 nan 8.230 nan 0.000 0.566 75 H N -0.663 118.442 119.070 0.058 0.000 2.748 75 H HA -0.060 4.459 4.556 -0.063 0.000 0.322 75 H C -0.703 174.631 175.328 0.010 0.000 1.208 75 H CA 0.608 56.667 56.048 0.018 0.000 1.151 75 H CB -1.973 27.801 29.762 0.019 0.000 1.505 75 H HN 0.485 nan 8.280 nan 0.000 0.429 76 L N -2.921 118.334 121.223 0.055 0.000 2.568 76 L HA 0.704 5.006 4.340 -0.063 0.000 0.257 76 L C 0.162 177.019 176.870 -0.021 0.000 1.024 76 L CA -0.795 54.063 54.840 0.030 0.000 0.854 76 L CB 1.477 43.560 42.059 0.041 0.000 1.460 76 L HN 0.122 nan 8.230 nan 0.000 0.409 77 S N -0.913 114.768 115.700 -0.032 0.000 2.585 77 S HA 0.235 4.667 4.470 -0.063 0.000 0.273 77 S C 1.048 175.576 174.600 -0.120 0.000 1.339 77 S CA -0.029 58.124 58.200 -0.077 0.000 1.028 77 S CB 0.975 64.141 63.200 -0.057 0.000 0.906 77 S HN 0.809 nan 8.310 nan 0.000 0.528 78 c N 1.499 119.949 118.600 -0.251 0.000 2.419 78 c HA -0.040 4.492 4.570 -0.063 0.000 0.281 78 c C 2.290 176.219 174.090 -0.269 0.000 1.336 78 c CA 0.458 56.503 56.329 -0.473 0.000 1.770 78 c CB -1.439 40.356 42.510 -1.191 0.000 1.929 78 c HN 0.888 nan 8.230 nan 0.000 0.509 79 D N 1.246 121.569 120.400 -0.129 0.000 2.182 79 D HA -0.108 4.494 4.640 -0.063 0.000 0.201 79 D C 2.263 178.586 176.300 0.038 0.000 0.986 79 D CA 1.604 55.613 54.000 0.015 0.000 0.847 79 D CB -0.357 40.455 40.800 0.021 0.000 0.942 79 D HN 0.538 nan 8.370 nan 0.000 0.467 80 A N 0.563 123.390 122.820 0.012 0.000 2.076 80 A HA -0.107 4.175 4.320 -0.063 0.000 0.220 80 A C 2.137 179.756 177.584 0.059 0.000 1.160 80 A CA 0.728 52.784 52.037 0.032 0.000 0.653 80 A CB -0.513 18.500 19.000 0.023 0.000 0.801 80 A HN 0.244 nan 8.150 nan 0.000 0.455 81 L N -0.992 120.275 121.223 0.074 0.000 2.611 81 L HA 0.204 4.506 4.340 -0.063 0.000 0.229 81 L C 0.922 177.884 176.870 0.152 0.000 1.137 81 L CA 0.034 54.948 54.840 0.124 0.000 0.901 81 L CB 0.033 42.190 42.059 0.163 0.000 1.098 81 L HN 0.321 nan 8.230 nan 0.000 0.456 82 L N -0.988 120.319 121.223 0.139 0.000 2.906 82 L HA 0.162 4.464 4.340 -0.063 0.000 0.255 82 L C 0.932 177.859 176.870 0.096 0.000 1.166 82 L CA -0.162 54.760 54.840 0.135 0.000 0.977 82 L CB 0.264 42.422 42.059 0.164 0.000 1.313 82 L HN 0.190 nan 8.230 nan 0.000 0.549 83 T N -4.416 110.189 114.554 0.085 0.000 2.868 83 T HA 0.099 4.411 4.350 -0.063 0.000 0.292 83 T C 0.762 175.511 174.700 0.082 0.000 1.028 83 T CA -0.594 61.548 62.100 0.071 0.000 1.059 83 T CB 1.422 70.327 68.868 0.062 0.000 0.991 83 T HN -0.070 nan 8.240 nan 0.000 0.531 84 D N 0.387 120.828 120.400 0.069 0.000 2.178 84 D HA -0.072 4.530 4.640 -0.063 0.000 0.201 84 D C 0.783 177.154 176.300 0.120 0.000 0.980 84 D CA 1.050 55.095 54.000 0.075 0.000 0.842 84 D CB -0.319 40.498 40.800 0.028 0.000 0.948 84 D HN 0.598 nan 8.370 nan 0.000 0.472 85 N N 1.110 119.866 118.700 0.094 0.000 2.420 85 N HA -0.003 4.699 4.740 -0.063 0.000 0.262 85 N C 0.974 176.546 175.510 0.102 0.000 1.144 85 N CA -0.116 52.995 53.050 0.101 0.000 0.952 85 N CB 0.398 38.924 38.487 0.065 0.000 1.081 85 N HN 0.158 nan 8.380 nan 0.000 0.480 86 I N 0.699 121.339 120.570 0.117 0.000 3.564 86 I HA 0.025 4.158 4.170 -0.063 0.000 0.294 86 I C 1.688 177.826 176.117 0.034 0.000 1.289 86 I CA 0.021 61.350 61.300 0.049 0.000 1.325 86 I CB -0.104 37.855 38.000 -0.068 0.000 1.039 86 I HN 0.316 nan 8.210 nan 0.000 0.474 87 S N 2.550 118.274 115.700 0.039 0.000 2.359 87 S HA -0.236 4.196 4.470 -0.063 0.000 0.223 87 S C 1.882 176.494 174.600 0.021 0.000 1.039 87 S CA 2.313 60.526 58.200 0.021 0.000 1.042 87 S CB -0.388 62.826 63.200 0.024 0.000 0.915 87 S HN 0.626 nan 8.310 nan 0.000 0.439 88 N N 1.000 119.722 118.700 0.038 0.000 2.084 88 N HA -0.018 4.684 4.740 -0.063 0.000 0.190 88 N C 2.019 177.565 175.510 0.061 0.000 1.030 88 N CA 1.432 54.509 53.050 0.045 0.000 0.849 88 N CB -0.909 37.609 38.487 0.052 0.000 1.012 88 N HN 0.356 nan 8.380 nan 0.000 0.423 89 S N 0.242 115.996 115.700 0.090 0.000 2.382 89 S HA -0.053 4.379 4.470 -0.063 0.000 0.228 89 S C 2.195 176.900 174.600 0.174 0.000 1.027 89 S CA 0.672 58.974 58.200 0.170 0.000 0.991 89 S CB -0.135 63.163 63.200 0.163 0.000 0.823 89 S HN 0.090 nan 8.310 nan 0.000 0.469 90 V N 1.346 121.310 119.914 0.082 0.000 2.307 90 V HA -0.161 3.921 4.120 -0.063 0.000 0.245 90 V C 2.512 178.488 176.094 -0.197 0.000 1.045 90 V CA 2.072 64.307 62.300 -0.107 0.000 1.024 90 V CB -1.303 30.450 31.823 -0.116 0.000 0.651 90 V HN 0.486 nan 8.190 nan 0.000 0.449 91 T N -1.137 113.364 114.554 -0.089 0.000 2.720 91 T HA -0.285 4.027 4.350 -0.063 0.000 0.268 91 T C 1.956 176.617 174.700 -0.065 0.000 1.037 91 T CA 1.960 64.018 62.100 -0.070 0.000 1.144 91 T CB -0.592 68.266 68.868 -0.018 0.000 0.864 91 T HN 0.632 nan 8.240 nan 0.000 0.444 92 c N 1.551 120.130 118.600 -0.034 0.000 2.476 92 c HA 0.219 4.751 4.570 -0.063 0.000 0.278 92 c C 3.134 177.152 174.090 -0.121 0.000 1.274 92 c CA 0.604 56.913 56.329 -0.032 0.000 1.713 92 c CB -1.490 41.040 42.510 0.034 0.000 2.039 92 c HN 0.591 nan 8.230 nan 0.000 0.484 93 A N 0.730 123.476 122.820 -0.123 0.000 1.908 93 A HA -0.194 4.088 4.320 -0.063 0.000 0.218 93 A C 2.316 179.867 177.584 -0.056 0.000 1.181 93 A CA 1.737 53.705 52.037 -0.116 0.000 0.627 93 A CB -0.667 17.907 19.000 -0.710 0.000 0.818 93 A HN 0.760 nan 8.150 nan 0.000 0.445 94 R N -0.680 119.685 120.500 -0.227 0.000 2.092 94 R HA -0.114 4.188 4.340 -0.063 0.000 0.231 94 R C 2.354 178.622 176.300 -0.054 0.000 1.119 94 R CA 1.540 57.592 56.100 -0.081 0.000 0.970 94 R CB -0.265 29.952 30.300 -0.139 0.000 0.864 94 R HN 0.634 nan 8.270 nan 0.000 0.440 95 K N 1.236 121.588 120.400 -0.079 0.000 2.026 95 K HA -0.119 4.163 4.320 -0.063 0.000 0.208 95 K C 2.007 178.529 176.600 -0.130 0.000 1.048 95 K CA 1.257 57.509 56.287 -0.057 0.000 0.929 95 K CB -0.055 32.444 32.500 -0.002 0.000 0.713 95 K HN 0.054 nan 8.250 nan 0.000 0.439 96 I N 1.293 121.659 120.570 -0.339 0.000 2.163 96 I HA -0.327 3.805 4.170 -0.063 0.000 0.243 96 I C 2.590 178.557 176.117 -0.250 0.000 1.085 96 I CA 1.495 62.408 61.300 -0.644 0.000 1.347 96 I CB -0.315 37.046 38.000 -1.065 0.000 1.044 96 I HN 0.252 nan 8.210 nan 0.000 0.408 97 K N 1.079 121.451 120.400 -0.048 0.000 2.044 97 K HA -0.245 4.037 4.320 -0.063 0.000 0.210 97 K C 2.313 178.777 176.600 -0.227 0.000 1.049 97 K CA 2.145 58.336 56.287 -0.159 0.000 0.927 97 K CB -0.153 32.146 32.500 -0.335 0.000 0.713 97 K HN 0.408 nan 8.250 nan 0.000 0.443 98 S N -0.022 115.586 115.700 -0.153 0.000 2.399 98 S HA -0.183 4.249 4.470 -0.063 0.000 0.231 98 S C 1.903 176.451 174.600 -0.086 0.000 1.022 98 S CA 1.130 59.255 58.200 -0.124 0.000 0.983 98 S CB -0.188 62.968 63.200 -0.074 0.000 0.803 98 S HN 0.453 nan 8.310 nan 0.000 0.480 99 Q N -0.043 119.726 119.800 -0.051 0.000 2.204 99 Q HA 0.175 4.477 4.340 -0.063 0.000 0.198 99 Q C 1.983 177.967 176.000 -0.026 0.000 0.946 99 Q CA 0.877 56.679 55.803 -0.000 0.000 0.859 99 Q CB 0.057 28.863 28.738 0.114 0.000 0.946 99 Q HN 0.660 nan 8.270 nan 0.000 0.474 100 Q N -0.955 118.811 119.800 -0.057 0.000 2.185 100 Q HA 0.229 4.531 4.340 -0.063 0.000 0.234 100 Q C 0.168 176.098 176.000 -0.116 0.000 0.819 100 Q CA 0.391 56.153 55.803 -0.068 0.000 0.961 100 Q CB 2.163 30.875 28.738 -0.042 0.000 1.140 100 Q HN 0.305 nan 8.270 nan 0.000 0.492 101 G N 0.553 109.245 108.800 -0.180 0.000 2.758 101 G HA2 -0.260 3.662 3.960 -0.063 0.000 0.686 101 G HA3 -0.260 3.662 3.960 -0.063 0.000 0.686 101 G C -0.146 174.605 174.900 -0.248 0.000 1.389 101 G CA -0.285 44.642 45.100 -0.287 0.000 0.845 101 G HN 0.359 nan 8.290 nan 0.000 0.572 102 W N -0.177 120.819 121.300 -0.505 0.000 2.313 102 W HA -0.122 4.503 4.660 -0.059 0.000 0.293 102 W C 3.004 179.212 176.519 -0.518 0.000 1.216 102 W CA 1.880 58.758 57.345 -0.779 0.000 1.223 102 W CB -0.471 27.700 29.460 -2.149 0.000 1.138 102 W HN 1.003 nan 8.180 nan 0.000 0.535 103 T N -1.985 112.413 114.554 -0.261 0.000 2.996 103 T HA -0.083 4.229 4.350 -0.063 0.000 0.271 103 T C 1.691 176.448 174.700 0.095 0.000 1.126 103 T CA 1.069 63.179 62.100 0.017 0.000 1.103 103 T CB -0.531 68.370 68.868 0.056 0.000 0.870 103 T HN 0.184 nan 8.240 nan 0.000 0.528 104 A N 0.543 123.383 122.820 0.033 0.000 2.015 104 A HA 0.102 4.384 4.320 -0.063 0.000 0.219 104 A C 1.054 178.553 177.584 -0.141 0.000 1.163 104 A CA 0.092 52.055 52.037 -0.124 0.000 0.646 104 A CB -0.507 18.267 19.000 -0.376 0.000 0.806 104 A HN 0.713 nan 8.150 nan 0.000 0.448 105 W N 0.856 122.206 121.300 0.084 0.000 2.338 105 W HA 0.271 4.889 4.660 -0.069 0.000 0.307 105 W C 1.142 177.763 176.519 0.171 0.000 1.167 105 W CA 0.026 57.461 57.345 0.149 0.000 1.208 105 W CB 1.013 30.588 29.460 0.192 0.000 1.228 105 W HN 0.461 nan 8.180 nan 0.000 0.499 106 S N -0.152 115.726 115.700 0.298 0.000 2.447 106 S HA -0.193 4.239 4.470 -0.063 0.000 0.233 106 S C 1.595 176.308 174.600 0.188 0.000 1.006 106 S CA 1.595 59.917 58.200 0.203 0.000 0.957 106 S CB -0.595 62.688 63.200 0.139 0.000 0.773 106 S HN 0.554 nan 8.310 nan 0.000 0.507 107 T N -2.525 112.198 114.554 0.282 0.000 3.113 107 T HA -0.035 4.277 4.350 -0.063 0.000 0.263 107 T C 1.312 176.096 174.700 0.140 0.000 1.143 107 T CA 0.243 62.459 62.100 0.192 0.000 1.090 107 T CB -0.855 68.142 68.868 0.214 0.000 0.922 107 T HN 0.677 nan 8.240 nan 0.000 0.521 108 W N 2.334 123.658 121.300 0.040 0.000 2.364 108 W HA -0.161 4.484 4.660 -0.026 0.000 0.281 108 W C 1.335 177.779 176.519 -0.126 0.000 1.219 108 W CA 0.622 57.943 57.345 -0.040 0.000 1.220 108 W CB -0.102 29.399 29.460 0.068 0.000 1.127 108 W HN 0.122 nan 8.180 nan 0.000 0.556 109 K N 0.252 120.519 120.400 -0.222 0.000 2.127 109 K HA -0.245 4.037 4.320 -0.063 0.000 0.208 109 K C 1.448 177.701 176.600 -0.578 0.000 1.047 109 K CA 1.827 57.842 56.287 -0.452 0.000 0.927 109 K CB -1.211 30.978 32.500 -0.518 0.000 0.716 109 K HN 0.372 nan 8.250 nan 0.000 0.450 110 Y N -0.809 119.281 120.300 -0.350 0.000 2.397 110 Y HA -0.039 4.476 4.550 -0.058 0.000 0.292 110 Y C 2.310 177.980 175.900 -0.383 0.000 1.115 110 Y CA 0.280 58.173 58.100 -0.345 0.000 1.208 110 Y CB -0.203 37.953 38.460 -0.507 0.000 1.046 110 Y HN -0.017 nan 8.280 nan 0.000 0.552 111 c N -0.232 118.149 118.600 -0.365 0.000 2.791 111 c HA 0.088 4.620 4.570 -0.063 0.000 0.270 111 c C 2.320 175.782 174.090 -1.046 0.000 1.257 111 c CA 0.650 56.706 56.329 -0.454 0.000 1.699 111 c CB -1.481 40.914 42.510 -0.191 0.000 1.904 111 c HN 0.560 nan 8.230 nan 0.000 0.603 112 S N 0.273 115.128 115.700 -1.408 0.000 2.558 112 S HA 0.192 4.625 4.470 -0.063 0.000 0.217 112 S C 1.012 175.207 174.600 -0.676 0.000 0.975 112 S CA 0.485 57.713 58.200 -1.619 0.000 0.912 112 S CB -0.021 62.215 63.200 -1.608 0.000 0.776 112 S HN 0.549 nan 8.310 nan 0.000 0.526 113 G N 0.878 109.401 108.800 -0.462 0.000 2.508 113 G HA2 0.424 4.346 3.960 -0.063 0.000 0.278 113 G HA3 0.424 4.346 3.960 -0.063 0.000 0.278 113 G C -0.501 174.287 174.900 -0.187 0.000 1.389 113 G CA -0.763 44.185 45.100 -0.253 0.000 1.050 113 G HN 0.289 nan 8.290 nan 0.000 0.522 114 S N 0.532 116.162 115.700 -0.116 0.000 3.517 114 S HA 0.221 4.653 4.470 -0.063 0.000 0.284 114 S C 0.596 175.156 174.600 -0.067 0.000 1.260 114 S CA -0.239 57.915 58.200 -0.077 0.000 0.975 114 S CB -0.804 62.365 63.200 -0.051 0.000 1.540 114 S HN 0.276 nan 8.310 nan 0.000 0.506 115 L N 4.127 125.304 121.223 -0.078 0.000 2.464 115 L HA 0.282 4.584 4.340 -0.063 0.000 0.264 115 L C -1.462 175.395 176.870 -0.022 0.000 1.199 115 L CA -1.748 53.059 54.840 -0.054 0.000 0.818 115 L CB -0.218 41.800 42.059 -0.069 0.000 1.102 115 L HN 0.285 nan 8.230 nan 0.000 0.473 116 P HA 0.016 nan 4.420 nan 0.000 0.272 116 P C -0.395 176.918 177.300 0.022 0.000 1.223 116 P CA -0.331 62.774 63.100 0.009 0.000 0.784 116 P CB 0.833 32.542 31.700 0.016 0.000 0.923 117 S N 1.013 116.728 115.700 0.024 0.000 2.563 117 S HA -0.030 4.402 4.470 -0.063 0.000 0.284 117 S C 1.101 175.740 174.600 0.065 0.000 1.331 117 S CA -0.397 57.825 58.200 0.036 0.000 1.047 117 S CB -0.296 62.921 63.200 0.028 0.000 0.859 117 S HN 0.409 nan 8.310 nan 0.000 0.514 118 I N 4.075 124.701 120.570 0.094 0.000 3.793 118 I HA 0.144 4.276 4.170 -0.063 0.000 0.315 118 I C 1.371 177.628 176.117 0.234 0.000 1.275 118 I CA 0.358 61.760 61.300 0.170 0.000 1.214 118 I CB -0.331 37.810 38.000 0.236 0.000 1.018 118 I HN 0.607 nan 8.210 nan 0.000 0.439 119 N N 1.354 120.137 118.700 0.139 0.000 2.205 119 N HA -0.201 4.501 4.740 -0.063 0.000 0.186 119 N C 1.438 177.048 175.510 0.167 0.000 1.015 119 N CA 1.626 54.762 53.050 0.143 0.000 0.862 119 N CB -0.445 38.073 38.487 0.051 0.000 0.986 119 N HN 0.548 nan 8.380 nan 0.000 0.429 120 D N -0.060 120.402 120.400 0.104 0.000 2.311 120 D HA -0.103 4.499 4.640 -0.063 0.000 0.212 120 D C 1.211 177.527 176.300 0.026 0.000 0.972 120 D CA 0.512 54.545 54.000 0.055 0.000 0.887 120 D CB -0.713 40.105 40.800 0.029 0.000 0.915 120 D HN 0.208 nan 8.370 nan 0.000 0.497 121 c N -0.417 118.207 118.600 0.041 0.000 2.539 121 c HA 0.226 4.758 4.570 -0.063 0.000 0.268 121 c C 0.763 174.571 174.090 -0.470 0.000 1.395 121 c CA -0.452 55.763 56.329 -0.190 0.000 1.757 121 c CB -1.501 40.861 42.510 -0.247 0.000 1.851 121 c HN 0.109 nan 8.230 nan 0.000 0.545 122 F N 0.000 119.913 119.950 -0.061 0.000 2.286 122 F HA 0.000 4.488 4.527 -0.065 0.000 0.279 122 F CA 0.000 57.947 58.000 -0.089 0.000 1.383 122 F CB 0.000 38.904 39.000 -0.161 0.000 1.145 122 F HN 0.000 nan 8.300 nan 0.000 0.574