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 1ils_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDSQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.523 177.584 -0.102 0.000 1.274 1 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 1 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 2 E N 3.413 123.567 120.200 -0.077 0.000 2.585 2 E HA -0.140 nan 4.350 nan 0.000 0.252 2 E C -0.291 176.238 176.600 -0.119 0.000 0.981 2 E CA 1.158 57.521 56.400 -0.061 0.000 0.943 2 E CB -0.411 29.260 29.700 -0.048 0.000 0.923 2 E HN 0.374 8.693 8.360 -0.068 0.000 0.486 3 c N 3.277 121.830 118.600 -0.080 0.000 4.365 3 c HA -0.330 nan 4.570 nan 0.000 0.299 3 c C -0.919 172.753 174.090 -0.698 0.000 1.409 3 c CA 0.516 56.752 56.329 -0.156 0.000 2.007 3 c CB -2.671 39.788 42.510 -0.085 0.000 1.264 3 c HN 0.956 9.195 8.230 0.016 0.000 0.777 4 S N -2.984 112.225 115.700 -0.818 0.000 2.615 4 S HA 0.654 nan 4.470 nan 0.000 0.269 4 S C -2.092 172.090 174.600 -0.698 0.000 1.161 4 S CA -0.530 57.052 58.200 -1.030 0.000 0.817 4 S CB 3.228 66.084 63.200 -0.573 0.000 1.131 4 S HN -0.347 7.648 8.310 -0.465 0.036 0.467 5 V N -0.635 118.930 119.914 -0.582 0.000 3.049 5 V HA 0.409 nan 4.120 nan 0.000 0.309 5 V C -2.551 173.365 176.094 -0.296 0.000 1.148 5 V CA -1.775 60.344 62.300 -0.302 0.000 0.990 5 V CB 4.495 36.217 31.823 -0.167 0.000 1.039 5 V HN 0.215 7.994 8.190 -0.685 0.000 0.430 6 D N 6.546 126.827 120.400 -0.198 0.000 2.168 6 D HA 0.776 nan 4.640 nan 0.000 0.246 6 D C -1.675 174.543 176.300 -0.138 0.000 1.050 6 D CA -0.327 53.575 54.000 -0.162 0.000 0.857 6 D CB 1.616 42.355 40.800 -0.102 0.000 1.169 6 D HN 0.053 8.332 8.370 -0.152 0.000 0.453 7 S N 1.809 117.430 115.700 -0.132 0.000 2.569 7 S HA 0.447 nan 4.470 nan 0.000 0.280 7 S C -1.916 172.722 174.600 0.063 0.000 1.111 7 S CA -1.662 56.500 58.200 -0.064 0.000 0.887 7 S CB 1.952 65.017 63.200 -0.226 0.000 1.095 7 S HN 0.547 8.779 8.310 -0.130 0.000 0.476 8 Q N 3.473 123.371 119.800 0.163 0.000 2.331 8 Q HA 0.610 nan 4.340 nan 0.000 0.272 8 Q C -1.618 174.514 176.000 0.221 0.000 1.062 8 Q CA -1.137 54.766 55.803 0.166 0.000 0.806 8 Q CB 5.241 34.040 28.738 0.102 0.000 1.312 8 Q HN 0.314 8.974 8.270 0.203 -0.268 0.431 9 G N 1.528 110.382 108.800 0.089 0.000 2.487 9 G HA2 0.556 nan 3.960 nan 0.000 0.314 9 G HA3 0.556 nan 3.960 nan 0.000 0.314 9 G C -1.762 172.956 174.900 -0.304 0.000 1.267 9 G CA -0.864 44.063 45.100 -0.289 0.000 0.937 9 G HN 0.090 8.451 8.290 0.119 0.000 0.481 10 N N 2.733 121.268 118.700 -0.274 0.000 2.604 10 N HA 0.118 nan 4.740 nan 0.000 0.297 10 N C 0.304 175.793 175.510 -0.036 0.000 1.266 10 N CA -2.026 50.955 53.050 -0.115 0.000 0.961 10 N CB 1.850 40.314 38.487 -0.038 0.000 1.166 10 N HN 0.099 8.281 8.380 -0.331 0.000 0.601 11 D N -2.788 117.646 120.400 0.057 0.000 2.371 11 D HA -0.096 nan 4.640 nan 0.000 0.221 11 D C 0.224 176.525 176.300 0.002 0.000 0.986 11 D CA 2.240 56.291 54.000 0.084 0.000 0.899 11 D CB -0.270 40.585 40.800 0.091 0.000 0.902 11 D HN 0.260 8.668 8.370 0.065 0.000 0.530 12 Q N -2.243 117.531 119.800 -0.042 0.000 2.220 12 Q HA 0.020 nan 4.340 nan 0.000 0.205 12 Q C -0.501 175.414 176.000 -0.141 0.000 0.865 12 Q CA -0.652 55.108 55.803 -0.072 0.000 0.960 12 Q CB 0.439 29.147 28.738 -0.051 0.000 1.097 12 Q HN -0.493 7.967 8.270 -0.045 -0.217 0.493 13 M N -3.595 115.881 119.600 -0.207 0.000 2.353 13 M HA -0.542 nan 4.480 nan 0.000 0.202 13 M C -1.697 174.377 176.300 -0.376 0.000 0.434 13 M CA 1.309 56.383 55.300 -0.378 0.000 0.477 13 M CB -2.252 30.087 32.600 -0.436 0.000 1.592 13 M HN -0.430 7.715 8.290 -0.142 0.060 0.895 14 Q N -3.690 115.896 119.800 -0.357 0.000 2.397 14 Q HA 0.323 nan 4.340 nan 0.000 0.275 14 Q C -1.670 174.180 176.000 -0.250 0.000 1.090 14 Q CA -1.952 53.708 55.803 -0.239 0.000 0.809 14 Q CB 3.857 32.535 28.738 -0.100 0.000 1.362 14 Q HN -0.581 7.685 8.270 -0.351 -0.206 0.431 15 F N 1.091 121.022 119.950 -0.032 0.000 2.422 15 F HA 0.307 nan 4.527 nan 0.000 0.333 15 F C 0.510 176.351 175.800 0.068 0.000 1.095 15 F CA -1.226 56.805 58.000 0.051 0.000 1.038 15 F CB 1.209 40.349 39.000 0.232 0.000 1.156 15 F HN 0.048 8.400 8.300 0.086 0.000 0.483 16 N N -0.151 118.723 118.700 0.289 0.000 2.571 16 N HA -0.197 nan 4.740 nan 0.000 0.189 16 N C -0.836 174.778 175.510 0.173 0.000 1.154 16 N CA 0.797 53.949 53.050 0.170 0.000 0.907 16 N CB 0.288 38.845 38.487 0.116 0.000 0.977 16 N HN 0.332 8.911 8.380 0.331 0.000 0.449 17 T N -2.874 111.831 114.554 0.252 0.000 2.942 17 T HA 0.201 nan 4.350 nan 0.000 0.327 17 T C -1.664 173.256 174.700 0.367 0.000 1.360 17 T CA 0.128 62.368 62.100 0.234 0.000 1.055 17 T CB 1.173 70.134 68.868 0.155 0.000 1.261 17 T HN -0.527 7.843 8.240 0.365 0.089 0.485 18 N N 2.499 121.374 118.700 0.290 0.000 2.197 18 N HA 0.150 nan 4.740 nan 0.000 0.201 18 N C -2.206 173.485 175.510 0.301 0.000 1.148 18 N CA 0.242 53.447 53.050 0.258 0.000 0.883 18 N CB 1.366 39.923 38.487 0.117 0.000 1.012 18 N HN 0.245 8.754 8.380 0.215 0.000 0.507 19 A N -1.244 121.783 122.820 0.346 0.000 2.459 19 A HA 0.639 nan 4.320 nan 0.000 0.296 19 A C -2.574 175.174 177.584 0.273 0.000 1.039 19 A CA -0.239 51.987 52.037 0.315 0.000 0.698 19 A CB 2.422 21.527 19.000 0.174 0.000 1.261 19 A HN -0.753 7.580 8.150 0.305 0.000 0.405 20 I N 1.195 121.940 120.570 0.293 0.000 2.569 20 I HA 0.306 nan 4.170 nan 0.000 0.296 20 I C -1.434 174.760 176.117 0.129 0.000 1.028 20 I CA -1.400 59.999 61.300 0.166 0.000 1.082 20 I CB 3.984 42.049 38.000 0.108 0.000 1.264 20 I HN 0.444 8.889 8.210 0.391 0.000 0.429 21 T N 2.888 117.491 114.554 0.082 0.000 2.841 21 T HA 0.528 nan 4.350 nan 0.000 0.283 21 T C -0.830 173.830 174.700 -0.067 0.000 1.000 21 T CA -2.050 60.066 62.100 0.028 0.000 0.977 21 T CB 1.290 70.188 68.868 0.050 0.000 0.979 21 T HN -0.282 8.021 8.240 0.105 0.000 0.446 22 V N 3.846 123.640 119.914 -0.201 0.000 2.370 22 V HA 0.227 nan 4.120 nan 0.000 0.283 22 V C -0.933 175.082 176.094 -0.133 0.000 1.023 22 V CA -1.431 60.616 62.300 -0.422 0.000 0.857 22 V CB 1.435 32.868 31.823 -0.650 0.000 0.985 22 V HN 0.933 9.050 8.190 -0.122 0.000 0.443 23 D N 6.397 126.783 120.400 -0.022 0.000 2.401 23 D HA -0.104 nan 4.640 nan 0.000 0.254 23 D C 0.351 176.649 176.300 -0.003 0.000 1.192 23 D CA 0.873 54.883 54.000 0.015 0.000 0.885 23 D CB 1.496 42.329 40.800 0.054 0.000 1.147 23 D HN 0.385 8.786 8.370 0.051 0.000 0.478 24 K N 6.585 126.984 120.400 -0.002 0.000 2.525 24 K HA -0.090 nan 4.320 nan 0.000 0.192 24 K C 0.586 177.189 176.600 0.006 0.000 1.029 24 K CA 1.474 57.761 56.287 -0.001 0.000 1.029 24 K CB 0.052 32.557 32.500 0.009 0.000 0.814 24 K HN 0.452 8.582 8.250 0.004 0.122 0.503 25 S N -1.289 114.417 115.700 0.009 0.000 2.527 25 S HA -0.084 nan 4.470 nan 0.000 0.222 25 S C 0.289 174.893 174.600 0.007 0.000 0.985 25 S CA 1.526 59.731 58.200 0.008 0.000 0.921 25 S CB 0.542 63.747 63.200 0.008 0.000 0.772 25 S HN -0.404 8.165 8.310 0.012 -0.252 0.529 26 c N 2.005 120.613 118.600 0.013 0.000 2.576 26 c HA 0.002 nan 4.570 nan 0.000 0.401 26 c C 0.374 174.461 174.090 -0.005 0.000 1.314 26 c CA 1.118 57.456 56.329 0.014 0.000 1.855 26 c CB 0.030 42.581 42.510 0.069 0.000 2.537 26 c HN -0.250 7.827 8.230 0.016 0.163 0.578 27 K N 4.773 125.164 120.400 -0.016 0.000 2.103 27 K HA -0.179 nan 4.320 nan 0.000 0.204 27 K C -0.307 176.270 176.600 -0.039 0.000 1.052 27 K CA 2.320 58.595 56.287 -0.021 0.000 0.945 27 K CB 0.366 32.854 32.500 -0.020 0.000 0.722 27 K HN 0.357 8.596 8.250 -0.018 0.000 0.443 28 Q N -5.217 114.542 119.800 -0.068 0.000 2.528 28 Q HA 0.448 nan 4.340 nan 0.000 0.289 28 Q C -1.208 174.691 176.000 -0.168 0.000 1.091 28 Q CA -1.442 54.281 55.803 -0.133 0.000 0.797 28 Q CB 3.236 31.901 28.738 -0.121 0.000 1.466 28 Q HN -0.639 7.596 8.270 -0.059 0.000 0.436 29 F N 0.967 120.542 119.950 -0.626 0.000 2.574 29 F HA 0.236 nan 4.527 nan 0.000 0.313 29 F C -2.253 173.142 175.800 -0.675 0.000 1.130 29 F CA -0.697 56.900 58.000 -0.672 0.000 0.936 29 F CB 4.302 42.782 39.000 -0.866 0.000 1.219 29 F HN 0.483 8.455 8.300 -0.548 0.000 0.445 30 T N 7.850 121.951 114.554 -0.755 0.000 2.895 30 T HA 0.611 nan 4.350 nan 0.000 0.283 30 T C -1.964 172.363 174.700 -0.623 0.000 1.014 30 T CA -0.602 61.181 62.100 -0.528 0.000 1.037 30 T CB 1.904 70.523 68.868 -0.415 0.000 1.006 30 T HN 0.222 7.856 8.240 -1.009 0.000 0.468 31 V N 4.158 123.802 119.914 -0.448 0.000 2.444 31 V HA 0.394 nan 4.120 nan 0.000 0.294 31 V C -1.560 174.282 176.094 -0.420 0.000 1.022 31 V CA -1.067 60.880 62.300 -0.588 0.000 0.850 31 V CB 2.063 33.239 31.823 -1.078 0.000 0.992 31 V HN 0.493 8.491 8.190 -0.320 0.000 0.426 32 N N 7.300 125.789 118.700 -0.353 0.000 2.437 32 N HA 0.615 nan 4.740 nan 0.000 0.259 32 N C -2.440 172.961 175.510 -0.181 0.000 0.983 32 N CA -0.448 52.471 53.050 -0.218 0.000 0.937 32 N CB 2.030 40.410 38.487 -0.179 0.000 1.122 32 N HN 0.246 8.394 8.380 -0.386 0.000 0.499 33 L N 5.440 126.602 121.223 -0.103 0.000 2.322 33 L HA 0.767 nan 4.340 nan 0.000 0.281 33 L C -2.494 174.417 176.870 0.067 0.000 1.014 33 L CA -1.584 53.254 54.840 -0.005 0.000 0.815 33 L CB 2.991 45.096 42.059 0.077 0.000 1.247 33 L HN 0.653 8.725 8.230 -0.082 0.109 0.421 34 S N 5.477 121.239 115.700 0.102 0.000 2.667 34 S HA 0.730 nan 4.470 nan 0.000 0.292 34 S C -2.082 172.649 174.600 0.217 0.000 1.126 34 S CA -1.437 56.844 58.200 0.135 0.000 0.881 34 S CB 2.980 66.230 63.200 0.084 0.000 1.132 34 S HN 0.834 9.204 8.310 0.099 0.000 0.492 35 H N 1.479 120.614 119.070 0.108 0.000 2.786 35 H HA 0.580 nan 4.556 nan 0.000 0.284 35 H C -2.288 173.089 175.328 0.081 0.000 1.104 35 H CA -3.082 53.044 56.048 0.130 0.000 1.339 35 H CB 1.434 31.270 29.762 0.124 0.000 1.427 35 H HN -0.013 8.417 8.280 0.249 0.000 0.497 36 P HA -0.105 nan 4.420 nan 0.000 0.270 36 P C -0.457 176.994 177.300 0.253 0.000 1.223 36 P CA 0.275 63.487 63.100 0.186 0.000 0.785 36 P CB 0.675 32.439 31.700 0.108 0.000 0.923 37 G N -0.575 108.311 108.800 0.144 0.000 2.434 37 G HA2 -0.231 nan 3.960 nan 0.000 0.671 37 G HA3 -0.231 nan 3.960 nan 0.000 0.671 37 G C -1.616 173.315 174.900 0.050 0.000 1.280 37 G CA -0.535 44.638 45.100 0.121 0.000 0.975 37 G HN -0.132 8.216 8.290 0.096 0.000 0.510 38 N N -1.139 117.574 118.700 0.021 0.000 2.143 38 N HA 0.148 nan 4.740 nan 0.000 0.222 38 N C -0.567 174.917 175.510 -0.044 0.000 1.264 38 N CA -0.487 52.551 53.050 -0.020 0.000 0.897 38 N CB 1.776 40.260 38.487 -0.005 0.000 1.092 38 N HN -0.122 8.530 8.380 0.039 -0.249 0.516 39 L N 2.562 123.761 121.223 -0.041 0.000 2.380 39 L HA 0.329 nan 4.340 nan 0.000 0.273 39 L C -1.610 175.178 176.870 -0.137 0.000 1.138 39 L CA -1.960 52.848 54.840 -0.054 0.000 0.832 39 L CB -0.133 41.920 42.059 -0.009 0.000 1.124 39 L HN -0.680 7.891 8.230 -0.002 -0.343 0.454 40 P HA 0.078 nan 4.420 nan 0.000 0.274 40 P C 0.340 177.592 177.300 -0.080 0.000 1.256 40 P CA -1.080 61.965 63.100 -0.092 0.000 0.795 40 P CB 0.902 32.580 31.700 -0.036 0.000 1.038 41 K N 0.229 120.603 120.400 -0.043 0.000 2.113 41 K HA -0.440 nan 4.320 nan 0.000 0.208 41 K C 1.360 178.046 176.600 0.143 0.000 1.047 41 K CA 4.157 60.462 56.287 0.029 0.000 0.928 41 K CB -0.207 32.331 32.500 0.063 0.000 0.716 41 K HN 0.617 8.841 8.250 -0.043 0.000 0.446 42 N N -5.314 113.472 118.700 0.144 0.000 2.396 42 N HA -0.170 nan 4.740 nan 0.000 0.180 42 N C 1.199 176.900 175.510 0.317 0.000 1.028 42 N CA 2.443 55.638 53.050 0.242 0.000 0.893 42 N CB -0.881 37.694 38.487 0.147 0.000 0.967 42 N HN -0.078 8.335 8.380 0.082 0.016 0.440 43 V N -2.116 117.880 119.914 0.136 0.000 2.922 43 V HA 0.096 nan 4.120 nan 0.000 0.242 43 V C -0.064 175.921 176.094 -0.182 0.000 1.094 43 V CA 1.857 64.196 62.300 0.064 0.000 1.106 43 V CB 1.026 32.865 31.823 0.027 0.000 0.799 43 V HN -0.653 7.528 8.190 0.066 0.049 0.474 44 M N -1.338 118.072 119.600 -0.316 0.000 4.145 44 M HA 0.258 nan 4.480 nan 0.000 0.493 44 M C -1.921 174.021 176.300 -0.597 0.000 1.957 44 M CA -1.581 53.435 55.300 -0.473 0.000 0.584 44 M CB 1.380 33.895 32.600 -0.141 0.000 1.446 44 M HN 0.048 8.233 8.290 -0.176 0.000 0.557 45 G N -0.135 108.281 108.800 -0.641 0.000 2.491 45 G HA2 -0.004 nan 3.960 nan 0.000 0.242 45 G HA3 -0.004 nan 3.960 nan 0.000 0.242 45 G C -1.275 173.480 174.900 -0.241 0.000 1.266 45 G CA 0.086 45.083 45.100 -0.172 0.000 0.844 45 G HN -0.179 7.701 8.290 -0.684 0.000 0.571 46 H N 1.278 120.480 119.070 0.219 0.000 2.771 46 H HA 0.497 nan 4.556 nan 0.000 0.361 46 H C -1.617 173.880 175.328 0.282 0.000 1.108 46 H CA -1.851 54.315 56.048 0.196 0.000 1.201 46 H CB 3.556 33.359 29.762 0.068 0.000 1.681 46 H HN -0.053 8.325 8.280 0.163 0.000 0.534 47 N N 0.294 119.263 118.700 0.448 0.000 2.509 47 N HA 0.506 nan 4.740 nan 0.000 0.280 47 N C -2.224 173.600 175.510 0.523 0.000 1.306 47 N CA -1.244 52.060 53.050 0.424 0.000 0.782 47 N CB 2.884 41.576 38.487 0.342 0.000 1.493 47 N HN -0.225 8.424 8.380 0.449 0.000 0.498 48 W N -0.097 121.357 121.300 0.257 0.000 2.554 48 W HA 0.314 nan 4.660 nan 0.000 0.324 48 W C -2.437 174.096 176.519 0.023 0.000 1.018 48 W CA -0.825 56.622 57.345 0.171 0.000 1.243 48 W CB 2.171 31.672 29.460 0.070 0.000 1.345 48 W HN 0.414 8.901 8.180 0.512 0.000 0.441 49 V N 8.737 128.291 119.914 -0.600 0.000 2.604 49 V HA 0.728 nan 4.120 nan 0.000 0.305 49 V C -2.321 173.068 176.094 -1.175 0.000 1.043 49 V CA -1.732 60.173 62.300 -0.657 0.000 0.888 49 V CB 2.633 34.037 31.823 -0.698 0.000 0.995 49 V HN 0.669 8.366 8.190 -0.823 0.000 0.429 50 L N 7.020 127.771 121.223 -0.787 0.000 2.307 50 L HA 0.879 nan 4.340 nan 0.000 0.284 50 L C -2.272 174.453 176.870 -0.241 0.000 1.023 50 L CA -1.626 52.834 54.840 -0.633 0.000 0.810 50 L CB 2.813 44.549 42.059 -0.538 0.000 1.231 50 L HN 0.750 8.714 8.230 -0.442 0.000 0.423 51 S N 4.146 119.850 115.700 0.006 0.000 2.819 51 S HA 0.597 nan 4.470 nan 0.000 0.299 51 S C -1.451 173.310 174.600 0.268 0.000 1.192 51 S CA -1.511 56.784 58.200 0.158 0.000 0.847 51 S CB 2.422 65.771 63.200 0.249 0.000 1.224 51 S HN 0.671 9.013 8.310 0.053 0.000 0.537 52 T N -5.806 108.879 114.554 0.218 0.000 2.849 52 T HA 0.305 nan 4.350 nan 0.000 0.284 52 T C 0.877 175.597 174.700 0.034 0.000 1.004 52 T CA -1.231 60.928 62.100 0.098 0.000 1.021 52 T CB 1.310 70.175 68.868 -0.006 0.000 1.013 52 T HN 0.338 8.677 8.240 0.165 0.000 0.527 53 A N 1.225 124.015 122.820 -0.050 0.000 1.933 53 A HA -0.283 nan 4.320 nan 0.000 0.218 53 A C 1.910 179.456 177.584 -0.063 0.000 1.175 53 A CA 2.956 54.961 52.037 -0.053 0.000 0.628 53 A CB -0.693 18.260 19.000 -0.079 0.000 0.814 53 A HN 0.584 8.556 8.150 -0.131 0.099 0.444 54 A N -3.631 119.152 122.820 -0.062 0.000 2.119 54 A HA -0.138 nan 4.320 nan 0.000 0.217 54 A C 0.868 178.424 177.584 -0.048 0.000 1.153 54 A CA 2.105 54.108 52.037 -0.056 0.000 0.692 54 A CB -0.483 18.487 19.000 -0.050 0.000 0.799 54 A HN 0.268 8.375 8.150 -0.072 0.000 0.458 55 D N -2.820 117.564 120.400 -0.027 0.000 2.350 55 D HA 0.188 nan 4.640 nan 0.000 0.213 55 D C 0.861 177.135 176.300 -0.044 0.000 1.031 55 D CA 1.066 55.058 54.000 -0.013 0.000 0.861 55 D CB 0.507 41.327 40.800 0.032 0.000 0.926 55 D HN -0.588 7.625 8.370 -0.012 0.149 0.520 56 M N 0.413 119.947 119.600 -0.110 0.000 2.108 56 M HA -0.470 nan 4.480 nan 0.000 0.261 56 M C 1.028 177.098 176.300 -0.384 0.000 1.066 56 M CA 4.514 59.600 55.300 -0.357 0.000 1.107 56 M CB -0.018 32.309 32.600 -0.455 0.000 1.356 56 M HN -0.864 7.331 8.290 -0.082 0.045 0.406 57 Q N -1.907 117.751 119.800 -0.238 0.000 2.046 57 Q HA -0.267 nan 4.340 nan 0.000 0.200 57 Q C 2.363 178.285 176.000 -0.129 0.000 0.975 57 Q CA 3.453 59.143 55.803 -0.188 0.000 0.836 57 Q CB -1.042 27.618 28.738 -0.130 0.000 0.896 57 Q HN 0.231 8.389 8.270 -0.186 0.000 0.428 58 G N -1.743 107.004 108.800 -0.087 0.000 2.422 58 G HA2 -0.314 nan 3.960 nan 0.000 0.218 58 G HA3 -0.314 nan 3.960 nan 0.000 0.218 58 G C 1.237 176.117 174.900 -0.032 0.000 1.146 58 G CA 1.750 46.821 45.100 -0.048 0.000 0.769 58 G HN 0.153 8.393 8.290 -0.084 0.000 0.547 59 V N 3.030 122.928 119.914 -0.028 0.000 2.358 59 V HA -0.383 nan 4.120 nan 0.000 0.246 59 V C 2.150 178.268 176.094 0.040 0.000 1.047 59 V CA 4.071 66.397 62.300 0.045 0.000 1.035 59 V CB -0.629 31.294 31.823 0.168 0.000 0.658 59 V HN -0.286 7.871 8.190 -0.054 0.000 0.452 60 V N -0.842 119.033 119.914 -0.064 0.000 2.295 60 V HA -0.488 nan 4.120 nan 0.000 0.246 60 V C 1.952 178.031 176.094 -0.025 0.000 1.049 60 V CA 5.081 67.352 62.300 -0.049 0.000 1.024 60 V CB -1.015 30.697 31.823 -0.185 0.000 0.648 60 V HN 0.313 8.391 8.190 -0.187 0.000 0.447 61 T N 2.168 116.697 114.554 -0.042 0.000 2.708 61 T HA -0.365 nan 4.350 nan 0.000 0.266 61 T C 1.756 176.453 174.700 -0.004 0.000 1.037 61 T CA 5.115 67.200 62.100 -0.025 0.000 1.146 61 T CB -0.715 68.133 68.868 -0.033 0.000 0.865 61 T HN 0.396 8.596 8.240 -0.068 0.000 0.435 62 D N 1.094 121.495 120.400 0.001 0.000 2.183 62 D HA -0.090 nan 4.640 nan 0.000 0.203 62 D C 2.324 178.639 176.300 0.026 0.000 0.969 62 D CA 2.820 56.826 54.000 0.010 0.000 0.842 62 D CB -0.581 40.224 40.800 0.008 0.000 0.957 62 D HN 0.044 8.411 8.370 -0.005 0.000 0.484 63 G N -0.450 108.378 108.800 0.046 0.000 2.418 63 G HA2 -0.314 nan 3.960 nan 0.000 0.217 63 G HA3 -0.314 nan 3.960 nan 0.000 0.217 63 G C 0.743 175.715 174.900 0.120 0.000 1.158 63 G CA 1.661 46.810 45.100 0.080 0.000 0.771 63 G HN 0.133 8.251 8.290 0.042 0.198 0.545 64 M N 1.857 121.508 119.600 0.084 0.000 2.065 64 M HA -0.414 nan 4.480 nan 0.000 0.259 64 M C 2.266 178.632 176.300 0.109 0.000 1.071 64 M CA 3.372 58.729 55.300 0.095 0.000 1.109 64 M CB 0.061 32.663 32.600 0.005 0.000 1.313 64 M HN -0.134 8.185 8.290 0.048 0.000 0.408 65 A N -3.001 119.847 122.820 0.047 0.000 2.032 65 A HA -0.249 nan 4.320 nan 0.000 0.221 65 A C 1.111 178.700 177.584 0.007 0.000 1.165 65 A CA 2.514 54.564 52.037 0.023 0.000 0.645 65 A CB -1.065 17.940 19.000 0.007 0.000 0.807 65 A HN -0.434 7.736 8.150 0.032 0.000 0.453 66 S N -3.236 112.468 115.700 0.005 0.000 2.423 66 S HA -0.186 nan 4.470 nan 0.000 0.231 66 S C -0.196 174.331 174.600 -0.122 0.000 1.014 66 S CA 1.167 59.341 58.200 -0.044 0.000 0.965 66 S CB 0.597 63.772 63.200 -0.043 0.000 0.785 66 S HN -0.695 7.517 8.310 0.029 0.115 0.495 67 G N -1.564 107.141 108.800 -0.158 0.000 2.829 67 G HA2 -0.282 nan 3.960 nan 0.000 0.628 67 G HA3 -0.282 nan 3.960 nan 0.000 0.628 67 G C 0.006 174.331 174.900 -0.959 0.000 1.412 67 G CA -0.418 44.437 45.100 -0.409 0.000 0.864 67 G HN -0.754 7.410 8.290 0.005 0.130 0.544 68 L N -3.440 117.124 121.223 -1.099 0.000 2.051 68 L HA -0.312 nan 4.340 nan 0.000 0.214 68 L C 1.309 177.906 176.870 -0.455 0.000 1.076 68 L CA 3.116 57.401 54.840 -0.925 0.000 0.758 68 L CB -0.758 41.082 42.059 -0.365 0.000 0.890 68 L HN 0.357 8.147 8.230 -0.734 0.000 0.433 69 D N -1.407 118.813 120.400 -0.300 0.000 2.144 69 D HA -0.261 nan 4.640 nan 0.000 0.199 69 D C 0.919 177.125 176.300 -0.157 0.000 0.984 69 D CA 2.505 56.402 54.000 -0.171 0.000 0.834 69 D CB -1.260 39.469 40.800 -0.118 0.000 0.955 69 D HN 0.360 8.553 8.370 -0.294 0.000 0.465 70 K N -1.871 118.407 120.400 -0.203 0.000 2.469 70 K HA 0.117 nan 4.320 nan 0.000 0.201 70 K C -1.071 175.454 176.600 -0.125 0.000 1.028 70 K CA -0.634 55.573 56.287 -0.133 0.000 1.170 70 K CB 0.065 32.498 32.500 -0.113 0.000 0.874 70 K HN -0.602 7.384 8.250 -0.277 0.097 0.507 71 D N -1.569 118.726 120.400 -0.174 0.000 2.811 71 D HA -0.352 nan 4.640 nan 0.000 0.231 71 D C -0.686 175.637 176.300 0.038 0.000 1.157 71 D CA 1.503 55.466 54.000 -0.061 0.000 0.716 71 D CB -1.934 38.901 40.800 0.058 0.000 1.077 71 D HN -0.288 7.739 8.370 -0.229 0.206 0.428 72 Y N -9.193 111.076 120.300 -0.051 0.000 3.825 72 Y HA -0.538 nan 4.550 nan 0.000 0.221 72 Y C -1.251 174.626 175.900 -0.039 0.000 1.195 72 Y CA 1.523 59.583 58.100 -0.067 0.000 1.699 72 Y CB -2.511 35.885 38.460 -0.107 0.000 1.531 72 Y HN -0.134 7.816 8.280 -0.504 0.028 0.640 73 L N -2.405 118.836 121.223 0.029 0.000 2.381 73 L HA 0.312 nan 4.340 nan 0.000 0.268 73 L C -1.006 175.842 176.870 -0.036 0.000 0.997 73 L CA -1.856 52.973 54.840 -0.018 0.000 0.818 73 L CB 3.933 45.905 42.059 -0.145 0.000 1.310 73 L HN -0.654 7.543 8.230 -0.025 0.018 0.416 74 K N 4.989 125.377 120.400 -0.021 0.000 2.379 74 K HA 0.117 nan 4.320 nan 0.000 0.284 74 K C -2.161 174.420 176.600 -0.030 0.000 1.044 74 K CA -2.129 54.147 56.287 -0.019 0.000 0.974 74 K CB 0.523 33.020 32.500 -0.004 0.000 0.962 74 K HN 0.450 8.696 8.250 -0.006 0.000 0.474 75 P HA -0.079 nan 4.420 nan 0.000 0.264 75 P C -1.050 176.251 177.300 0.001 0.000 1.193 75 P CA 0.673 63.765 63.100 -0.013 0.000 0.763 75 P CB 0.092 31.788 31.700 -0.006 0.000 0.810 76 D N -0.356 120.053 120.400 0.015 0.000 2.699 76 D HA -0.355 nan 4.640 nan 0.000 0.239 76 D C -1.112 175.201 176.300 0.021 0.000 1.136 76 D CA 1.143 55.160 54.000 0.028 0.000 0.668 76 D CB -0.667 40.148 40.800 0.026 0.000 1.060 76 D HN 0.128 8.509 8.370 0.018 0.000 0.429 77 D N -1.169 119.240 120.400 0.015 0.000 2.348 77 D HA 0.068 nan 4.640 nan 0.000 0.253 77 D C 1.246 177.565 176.300 0.031 0.000 1.161 77 D CA -0.075 53.936 54.000 0.017 0.000 0.876 77 D CB 1.422 42.228 40.800 0.010 0.000 1.160 77 D HN -0.457 7.916 8.370 0.005 0.000 0.459 78 S N 6.015 121.733 115.700 0.030 0.000 2.481 78 S HA -0.056 nan 4.470 nan 0.000 0.231 78 S C 1.143 175.768 174.600 0.042 0.000 0.996 78 S CA 2.175 60.396 58.200 0.035 0.000 0.942 78 S CB 0.244 63.461 63.200 0.029 0.000 0.768 78 S HN 0.405 8.730 8.310 0.025 0.000 0.520 79 R N -0.630 119.897 120.500 0.044 0.000 2.275 79 R HA 0.032 nan 4.340 nan 0.000 0.199 79 R C -0.704 175.634 176.300 0.064 0.000 0.989 79 R CA 0.459 56.592 56.100 0.056 0.000 1.016 79 R CB 0.484 30.818 30.300 0.056 0.000 0.918 79 R HN -0.637 7.858 8.270 0.039 -0.201 0.473 80 V N 0.446 120.394 119.914 0.056 0.000 2.455 80 V HA -0.063 nan 4.120 nan 0.000 0.273 80 V C -0.309 175.803 176.094 0.030 0.000 1.045 80 V CA 0.880 63.207 62.300 0.046 0.000 0.976 80 V CB -0.579 31.276 31.823 0.054 0.000 0.993 80 V HN -0.885 7.282 8.190 0.052 0.054 0.475 81 I N 7.384 127.934 120.570 -0.033 0.000 2.584 81 I HA -0.083 nan 4.170 nan 0.000 0.255 81 I C -0.911 175.146 176.117 -0.099 0.000 1.145 81 I CA 1.682 62.927 61.300 -0.092 0.000 1.462 81 I CB 0.972 38.837 38.000 -0.225 0.000 1.102 81 I HN 0.353 8.530 8.210 -0.054 0.000 0.433 82 A N -5.718 117.055 122.820 -0.077 0.000 2.582 82 A HA 0.244 nan 4.320 nan 0.000 0.297 82 A C -3.257 174.423 177.584 0.160 0.000 1.059 82 A CA 0.045 52.100 52.037 0.031 0.000 0.705 82 A CB 2.031 21.002 19.000 -0.050 0.000 1.279 82 A HN -0.801 7.292 8.150 -0.095 0.000 0.404 83 H N -1.431 117.732 119.070 0.155 0.000 3.046 83 H HA 0.720 nan 4.556 nan 0.000 0.363 83 H C -0.824 174.635 175.328 0.218 0.000 1.203 83 H CA -1.375 54.782 56.048 0.182 0.000 1.169 83 H CB 2.627 32.431 29.762 0.069 0.000 1.851 83 H HN 0.066 8.293 8.280 -0.088 0.000 0.546 84 T N -2.412 112.290 114.554 0.246 0.000 2.810 84 T HA 0.232 nan 4.350 nan 0.000 0.277 84 T C -0.004 174.852 174.700 0.261 0.000 0.973 84 T CA -1.447 60.749 62.100 0.160 0.000 0.949 84 T CB 1.494 70.494 68.868 0.220 0.000 1.075 84 T HN 0.189 8.684 8.240 0.424 0.000 0.537 85 K N -1.110 119.404 120.400 0.189 0.000 2.149 85 K HA 0.077 nan 4.320 nan 0.000 0.245 85 K C -0.871 175.869 176.600 0.233 0.000 1.024 85 K CA -0.054 56.358 56.287 0.210 0.000 0.899 85 K CB 0.782 33.364 32.500 0.136 0.000 1.038 85 K HN 0.210 8.873 8.250 0.118 -0.343 0.496 86 L N 1.237 122.593 121.223 0.221 0.000 2.319 86 L HA 0.109 nan 4.340 nan 0.000 0.280 86 L C -0.699 176.290 176.870 0.198 0.000 1.099 86 L CA 0.218 55.206 54.840 0.247 0.000 0.828 86 L CB 0.794 43.014 42.059 0.268 0.000 1.150 86 L HN -0.373 8.240 8.230 0.192 -0.267 0.442 87 I N 1.370 122.067 120.570 0.211 0.000 2.740 87 I HA 0.763 nan 4.170 nan 0.000 0.303 87 I C -1.510 174.683 176.117 0.127 0.000 1.044 87 I CA -2.495 58.901 61.300 0.159 0.000 1.064 87 I CB 3.957 42.061 38.000 0.174 0.000 1.249 87 I HN 0.901 9.267 8.210 0.261 0.000 0.433 88 G N 0.010 108.803 108.800 -0.012 0.000 2.552 88 G HA2 0.613 nan 3.960 nan 0.000 0.318 88 G HA3 0.613 nan 3.960 nan 0.000 0.318 88 G C -1.129 173.441 174.900 -0.550 0.000 1.240 88 G CA -2.236 42.708 45.100 -0.259 0.000 1.002 88 G HN 0.223 8.822 8.290 0.002 -0.308 0.493 89 S N 0.033 115.200 115.700 -0.889 0.000 2.558 89 S HA -0.412 nan 4.470 nan 0.000 0.293 89 S C 1.343 175.830 174.600 -0.188 0.000 1.292 89 S CA 1.344 59.199 58.200 -0.576 0.000 1.063 89 S CB -0.503 62.501 63.200 -0.325 0.000 0.831 89 S HN -0.273 7.587 8.310 -0.750 0.000 0.499 90 G N 5.153 113.925 108.800 -0.048 0.000 2.179 90 G HA2 -0.335 nan 3.960 nan 0.000 0.260 90 G HA3 -0.335 nan 3.960 nan 0.000 0.260 90 G C -0.264 174.640 174.900 0.007 0.000 0.977 90 G CA 0.263 45.359 45.100 -0.007 0.000 0.641 90 G HN 0.589 8.887 8.290 0.014 0.000 0.533 91 E N -0.392 119.818 120.200 0.015 0.000 2.267 91 E HA 0.277 nan 4.350 nan 0.000 0.258 91 E C -1.733 174.906 176.600 0.065 0.000 1.074 91 E CA -1.111 55.309 56.400 0.034 0.000 0.915 91 E CB 1.727 31.449 29.700 0.036 0.000 1.186 91 E HN -0.561 7.730 8.360 -0.002 0.068 0.439 92 K N -0.685 119.747 120.400 0.054 0.000 2.508 92 K HA 0.537 nan 4.320 nan 0.000 0.260 92 K C -2.012 174.614 176.600 0.043 0.000 0.949 92 K CA -1.001 55.315 56.287 0.049 0.000 0.834 92 K CB 2.894 35.407 32.500 0.022 0.000 1.365 92 K HN 0.036 8.312 8.250 0.043 0.000 0.437 93 D N 1.996 122.418 120.400 0.037 0.000 2.836 93 D HA 0.224 nan 4.640 nan 0.000 0.215 93 D C -1.918 174.375 176.300 -0.012 0.000 1.255 93 D CA -0.087 53.928 54.000 0.025 0.000 0.822 93 D CB 3.149 43.987 40.800 0.063 0.000 1.656 93 D HN 0.543 8.935 8.370 0.037 0.000 0.511 94 S N 3.069 118.745 115.700 -0.039 0.000 2.621 94 S HA 0.833 nan 4.470 nan 0.000 0.302 94 S C -1.963 172.595 174.600 -0.069 0.000 1.093 94 S CA -0.912 57.237 58.200 -0.086 0.000 1.017 94 S CB 2.808 65.947 63.200 -0.102 0.000 1.077 94 S HN -0.021 8.272 8.310 -0.028 0.000 0.517 95 V N 1.580 121.442 119.914 -0.086 0.000 2.623 95 V HA 0.362 nan 4.120 nan 0.000 0.304 95 V C -1.804 174.288 176.094 -0.003 0.000 1.054 95 V CA -1.091 61.199 62.300 -0.017 0.000 0.882 95 V CB 3.959 35.812 31.823 0.050 0.000 1.002 95 V HN 0.301 8.402 8.190 -0.148 0.000 0.424 96 T N 10.264 124.816 114.554 -0.002 0.000 2.794 96 T HA 0.776 nan 4.350 nan 0.000 0.280 96 T C -1.245 173.491 174.700 0.059 0.000 0.987 96 T CA -0.669 61.395 62.100 -0.060 0.000 0.993 96 T CB 0.315 69.124 68.868 -0.098 0.000 0.939 96 T HN -0.141 8.102 8.240 0.005 0.000 0.449 97 F N 2.760 122.728 119.950 0.030 0.000 2.593 97 F HA 0.474 nan 4.527 nan 0.000 0.320 97 F C -1.744 174.080 175.800 0.039 0.000 1.060 97 F CA -2.693 55.330 58.000 0.038 0.000 0.940 97 F CB 2.586 41.620 39.000 0.057 0.000 1.268 97 F HN 0.696 8.652 8.300 -0.574 0.000 0.475 98 D N 1.295 121.803 120.400 0.181 0.000 2.383 98 D HA -0.034 nan 4.640 nan 0.000 0.252 98 D C 1.202 177.595 176.300 0.155 0.000 1.166 98 D CA 1.626 55.685 54.000 0.098 0.000 0.879 98 D CB 0.220 41.076 40.800 0.093 0.000 1.164 98 D HN 0.056 8.568 8.370 0.237 0.000 0.462 99 V N 4.693 124.631 119.914 0.040 0.000 2.626 99 V HA -0.294 nan 4.120 nan 0.000 0.252 99 V C 1.326 177.455 176.094 0.059 0.000 1.067 99 V CA 3.362 65.689 62.300 0.045 0.000 1.081 99 V CB -0.520 31.290 31.823 -0.021 0.000 0.686 99 V HN 0.095 8.279 8.190 -0.011 0.000 0.468 100 S N -0.416 115.316 115.700 0.053 0.000 2.469 100 S HA -0.260 nan 4.470 nan 0.000 0.238 100 S C 1.052 175.689 174.600 0.060 0.000 0.998 100 S CA 2.892 61.122 58.200 0.050 0.000 0.957 100 S CB -0.532 62.693 63.200 0.041 0.000 0.764 100 S HN 0.302 8.624 8.310 0.045 0.016 0.514 101 K N -0.259 120.187 120.400 0.076 0.000 2.525 101 K HA -0.073 nan 4.320 nan 0.000 0.192 101 K C -1.086 175.529 176.600 0.027 0.000 1.029 101 K CA 0.840 57.164 56.287 0.062 0.000 1.029 101 K CB 0.464 33.012 32.500 0.079 0.000 0.814 101 K HN -0.630 7.507 8.250 0.105 0.176 0.503 102 L N -1.935 119.297 121.223 0.015 0.000 2.341 102 L HA 0.357 nan 4.340 nan 0.000 0.267 102 L C -1.222 175.726 176.870 0.129 0.000 1.009 102 L CA -1.292 53.541 54.840 -0.011 0.000 0.819 102 L CB 2.755 44.663 42.059 -0.250 0.000 1.323 102 L HN -0.562 7.519 8.230 0.040 0.174 0.425 103 K N -0.389 120.165 120.400 0.256 0.000 2.395 103 K HA 0.434 nan 4.320 nan 0.000 0.247 103 K C -1.429 175.276 176.600 0.174 0.000 0.973 103 K CA -1.882 54.504 56.287 0.165 0.000 0.828 103 K CB 2.301 34.876 32.500 0.124 0.000 1.272 103 K HN 0.685 9.224 8.250 0.483 0.000 0.439 104 E N -0.365 119.896 120.200 0.102 0.000 2.383 104 E HA -0.158 nan 4.350 nan 0.000 0.264 104 E C 0.723 177.352 176.600 0.048 0.000 1.050 104 E CA 0.484 56.931 56.400 0.078 0.000 0.896 104 E CB -0.467 29.263 29.700 0.050 0.000 0.982 104 E HN 0.189 8.597 8.360 0.080 0.000 0.424 105 G N 2.501 111.320 108.800 0.031 0.000 2.212 105 G HA2 -0.545 nan 3.960 nan 0.000 0.266 105 G HA3 -0.545 nan 3.960 nan 0.000 0.266 105 G C -0.588 174.276 174.900 -0.060 0.000 0.978 105 G CA 0.094 45.189 45.100 -0.008 0.000 0.632 105 G HN 0.660 8.979 8.290 0.048 0.000 0.537 106 E N 0.898 121.039 120.200 -0.099 0.000 2.319 106 E HA 0.059 nan 4.350 nan 0.000 0.268 106 E C -1.258 175.071 176.600 -0.453 0.000 1.050 106 E CA -0.603 55.630 56.400 -0.277 0.000 0.878 106 E CB 1.199 30.698 29.700 -0.335 0.000 1.066 106 E HN -0.633 7.633 8.360 -0.024 0.079 0.406 107 Q N 0.861 120.368 119.800 -0.488 0.000 2.290 107 Q HA 0.427 nan 4.340 nan 0.000 0.259 107 Q C -0.597 175.060 176.000 -0.571 0.000 0.941 107 Q CA -1.040 54.522 55.803 -0.401 0.000 0.912 107 Q CB 1.438 30.056 28.738 -0.200 0.000 1.244 107 Q HN 0.276 8.308 8.270 -0.397 0.000 0.441 108 Y N 3.589 123.898 120.300 0.014 0.000 2.485 108 Y HA 0.614 nan 4.550 nan 0.000 0.345 108 Y C -0.856 175.060 175.900 0.027 0.000 0.998 108 Y CA -2.133 55.978 58.100 0.019 0.000 1.059 108 Y CB 3.416 41.887 38.460 0.019 0.000 1.234 108 Y HN -0.167 8.089 8.280 -0.041 0.000 0.461 109 M N 0.332 120.047 119.600 0.192 0.000 2.395 109 M HA 0.619 nan 4.480 nan 0.000 0.307 109 M C -1.772 174.582 176.300 0.089 0.000 1.091 109 M CA -1.815 53.546 55.300 0.101 0.000 0.919 109 M CB 3.411 36.073 32.600 0.102 0.000 1.662 109 M HN 0.444 8.878 8.290 0.240 0.000 0.440 110 F N -1.108 118.773 119.950 -0.114 0.000 2.470 110 F HA 1.039 nan 4.527 nan 0.000 0.329 110 F C -2.238 173.389 175.800 -0.288 0.000 1.072 110 F CA -2.478 55.151 58.000 -0.619 0.000 0.989 110 F CB 1.850 40.292 39.000 -0.930 0.000 1.193 110 F HN 0.496 8.525 8.300 -0.451 0.000 0.481 111 F N -4.619 115.222 119.950 -0.182 0.000 2.817 111 F HA 0.646 nan 4.527 nan 0.000 0.317 111 F C -2.732 173.238 175.800 0.283 0.000 1.168 111 F CA -1.879 56.184 58.000 0.105 0.000 0.911 111 F CB 1.926 40.922 39.000 -0.005 0.000 1.337 111 F HN 0.308 7.959 8.300 -1.082 0.000 0.464 112 C N 0.503 120.123 119.300 0.533 0.000 2.382 112 C HA 0.539 nan 4.460 nan 0.000 0.327 112 C C 0.222 175.451 174.990 0.398 0.000 1.250 112 C CA -1.683 57.576 59.018 0.402 0.000 1.707 112 C CB 2.085 29.987 27.740 0.270 0.000 2.272 112 C HN 0.032 8.590 8.230 0.546 0.000 0.506 113 T N 3.149 117.895 114.554 0.320 0.000 3.086 113 T HA 0.153 nan 4.350 nan 0.000 0.250 113 T C 0.562 175.274 174.700 0.020 0.000 1.074 113 T CA -0.884 61.355 62.100 0.231 0.000 0.988 113 T CB 0.199 69.211 68.868 0.240 0.000 0.988 113 T HN 0.464 9.231 8.240 0.289 -0.354 0.530 114 F N 5.947 125.777 119.950 -0.200 0.000 2.612 114 F HA -0.015 nan 4.527 nan 0.000 0.389 114 F C -1.951 173.488 175.800 -0.601 0.000 1.055 114 F CA -2.140 55.480 58.000 -0.635 0.000 1.232 114 F CB 0.679 39.189 39.000 -0.817 0.000 1.044 114 F HN -0.900 7.521 8.300 0.202 0.000 0.560 115 P HA -0.174 nan 4.420 nan 0.000 0.255 115 P C -0.982 176.336 177.300 0.030 0.000 1.161 115 P CA 1.412 64.320 63.100 -0.319 0.000 0.768 115 P CB -0.476 30.982 31.700 -0.403 0.000 0.746 116 G N 2.156 111.000 108.800 0.074 0.000 2.234 116 G HA2 -0.349 nan 3.960 nan 0.000 0.235 116 G HA3 -0.349 nan 3.960 nan 0.000 0.235 116 G C 1.014 176.047 174.900 0.223 0.000 0.997 116 G CA 0.317 45.505 45.100 0.146 0.000 0.623 116 G HN 0.315 8.613 8.290 0.013 0.000 0.514 117 H N 1.007 120.122 119.070 0.075 0.000 2.535 117 H HA -0.087 nan 4.556 nan 0.000 0.273 117 H C 1.304 176.645 175.328 0.022 0.000 0.983 117 H CA 1.603 57.680 56.048 0.048 0.000 1.238 117 H CB 0.452 30.267 29.762 0.089 0.000 1.412 117 H HN 0.103 8.497 8.280 0.318 0.076 0.562 118 S N -1.541 114.249 115.700 0.150 0.000 2.527 118 S HA -0.124 nan 4.470 nan 0.000 0.222 118 S C 0.727 175.341 174.600 0.024 0.000 0.985 118 S CA 1.485 59.743 58.200 0.097 0.000 0.921 118 S CB -0.336 62.889 63.200 0.041 0.000 0.772 118 S HN 0.024 8.415 8.310 0.134 0.000 0.529 119 A N 0.546 123.373 122.820 0.011 0.000 1.948 119 A HA -0.154 nan 4.320 nan 0.000 0.220 119 A C 1.146 178.718 177.584 -0.020 0.000 1.177 119 A CA 2.509 54.538 52.037 -0.014 0.000 0.636 119 A CB -0.165 18.828 19.000 -0.012 0.000 0.815 119 A HN -0.060 8.106 8.150 0.028 0.000 0.449 120 L N -5.372 115.834 121.223 -0.028 0.000 2.316 120 L HA 0.133 nan 4.340 nan 0.000 0.207 120 L C 0.789 177.635 176.870 -0.039 0.000 1.070 120 L CA 1.269 56.078 54.840 -0.052 0.000 0.820 120 L CB 0.534 42.528 42.059 -0.108 0.000 0.992 120 L HN -0.740 7.463 8.230 -0.019 0.016 0.466 121 M N 0.276 119.855 119.600 -0.035 0.000 2.365 121 M HA 0.050 nan 4.480 nan 0.000 0.350 121 M C -1.878 174.588 176.300 0.276 0.000 1.274 121 M CA 0.014 55.309 55.300 -0.009 0.000 1.252 121 M CB -0.887 31.491 32.600 -0.369 0.000 1.297 121 M HN -0.031 8.249 8.290 -0.018 0.000 0.438 122 K N 0.234 120.762 120.400 0.214 0.000 2.597 122 K HA 0.642 nan 4.320 nan 0.000 0.282 122 K C -1.765 174.609 176.600 -0.377 0.000 0.975 122 K CA -1.708 54.563 56.287 -0.026 0.000 0.867 122 K CB 3.579 36.072 32.500 -0.012 0.000 1.465 122 K HN -0.396 7.960 8.250 0.178 0.000 0.417 123 G N -1.595 106.621 108.800 -0.972 0.000 2.645 123 G HA2 0.404 nan 3.960 nan 0.000 0.292 123 G HA3 0.404 nan 3.960 nan 0.000 0.292 123 G C -1.961 172.561 174.900 -0.630 0.000 1.415 123 G CA 0.207 44.759 45.100 -0.914 0.000 0.785 123 G HN 0.167 7.834 8.290 -1.039 0.000 0.483 124 T N -2.003 112.464 114.554 -0.145 0.000 2.859 124 T HA 0.711 nan 4.350 nan 0.000 0.281 124 T C -1.715 173.159 174.700 0.290 0.000 1.005 124 T CA -2.317 59.817 62.100 0.057 0.000 1.025 124 T CB 1.784 70.683 68.868 0.051 0.000 0.977 124 T HN 0.248 8.466 8.240 -0.036 0.000 0.458 125 L N 2.451 123.865 121.223 0.318 0.000 2.342 125 L HA 0.886 nan 4.340 nan 0.000 0.271 125 L C -2.574 174.457 176.870 0.267 0.000 1.008 125 L CA -1.335 53.691 54.840 0.311 0.000 0.818 125 L CB 2.996 45.255 42.059 0.333 0.000 1.296 125 L HN 0.304 8.578 8.230 0.276 0.121 0.427 126 T N 3.955 118.617 114.554 0.181 0.000 2.900 126 T HA 0.451 nan 4.350 nan 0.000 0.303 126 T C -1.773 172.979 174.700 0.087 0.000 1.142 126 T CA -1.392 60.813 62.100 0.175 0.000 1.007 126 T CB 3.084 72.023 68.868 0.118 0.000 1.156 126 T HN -0.298 8.020 8.240 0.129 0.000 0.490 127 L N 4.419 125.700 121.223 0.098 0.000 2.371 127 L HA 0.614 nan 4.340 nan 0.000 0.272 127 L C -0.696 176.193 176.870 0.031 0.000 1.124 127 L CA 0.415 55.276 54.840 0.035 0.000 0.816 127 L CB 0.757 42.851 42.059 0.059 0.000 1.129 127 L HN 0.459 8.784 8.230 0.158 0.000 0.448 128 K N 0.000 120.407 120.400 0.012 0.000 2.780 128 K HA 0.000 nan 4.320 nan 0.000 0.191 128 K CA 0.000 56.299 56.287 0.020 0.000 0.838 128 K CB 0.000 32.513 32.500 0.022 0.000 1.064 128 K HN 0.000 8.246 8.250 -0.006 0.000 0.543