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 1e67_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN 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 0.000 177.526 177.584 -0.097 0.000 1.274 1 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 1 A CB 0.000 18.911 19.000 -0.149 0.000 0.831 2 E N 0.399 120.540 120.200 -0.098 0.000 2.283 2 E HA 0.523 4.874 4.350 0.001 0.000 0.278 2 E C 0.406 176.921 176.600 -0.141 0.000 1.027 2 E CA 0.729 57.084 56.400 -0.075 0.000 0.843 2 E CB 0.504 30.169 29.700 -0.058 0.000 1.062 2 E HN 1.368 nan 8.360 nan 0.000 0.401 3 c N 3.403 121.943 118.600 -0.100 0.000 4.165 3 c HA -0.136 4.435 4.570 0.001 0.000 0.299 3 c C 0.037 173.664 174.090 -0.771 0.000 1.445 3 c CA 0.859 57.064 56.329 -0.206 0.000 2.029 3 c CB -3.359 39.077 42.510 -0.124 0.000 1.288 3 c HN 0.682 nan 8.230 nan 0.000 0.752 4 S N -2.914 112.248 115.700 -0.897 0.000 2.615 4 S HA 0.824 5.294 4.470 0.001 0.000 0.268 4 S C -1.139 173.087 174.600 -0.624 0.000 1.146 4 S CA -0.323 57.253 58.200 -1.041 0.000 0.818 4 S CB 2.094 64.952 63.200 -0.569 0.000 1.111 4 S HN 1.284 nan 8.310 nan 0.000 0.465 5 V N 0.374 119.989 119.914 -0.498 0.000 3.120 5 V HA 0.660 4.781 4.120 0.001 0.000 0.303 5 V C -2.178 173.750 176.094 -0.276 0.000 1.238 5 V CA -0.614 61.539 62.300 -0.246 0.000 1.008 5 V CB 2.407 34.175 31.823 -0.092 0.000 1.064 5 V HN 1.067 nan 8.190 nan 0.000 0.434 6 D N 4.050 124.335 120.400 -0.192 0.000 2.375 6 D HA 0.690 5.330 4.640 0.001 0.000 0.247 6 D C -0.719 175.495 176.300 -0.143 0.000 1.061 6 D CA 0.148 54.049 54.000 -0.165 0.000 0.834 6 D CB 2.293 43.030 40.800 -0.105 0.000 1.247 6 D HN 0.650 nan 8.370 nan 0.000 0.489 7 I N 0.557 121.039 120.570 -0.148 0.000 2.769 7 I HA 0.326 4.496 4.170 0.001 0.000 0.298 7 I C -1.603 174.531 176.117 0.028 0.000 1.128 7 I CA -0.556 60.685 61.300 -0.098 0.000 1.031 7 I CB 1.694 39.521 38.000 -0.289 0.000 1.235 7 I HN 0.184 nan 8.210 nan 0.000 0.423 8 Q N 4.787 124.658 119.800 0.119 0.000 2.353 8 Q HA 0.574 4.915 4.340 0.001 0.000 0.268 8 Q C -0.705 175.450 176.000 0.257 0.000 1.045 8 Q CA -0.929 54.975 55.803 0.167 0.000 0.811 8 Q CB 2.382 31.188 28.738 0.114 0.000 1.305 8 Q HN 0.823 nan 8.270 nan 0.000 0.447 9 G N 2.090 110.997 108.800 0.178 0.000 2.487 9 G HA2 0.408 4.369 3.960 0.001 0.000 0.314 9 G HA3 0.408 4.369 3.960 0.001 0.000 0.314 9 G C -0.532 174.267 174.900 -0.168 0.000 1.267 9 G CA -0.419 44.601 45.100 -0.133 0.000 0.937 9 G HN 0.629 nan 8.290 nan 0.000 0.481 10 N N 0.671 119.275 118.700 -0.158 0.000 2.643 10 N HA 0.298 5.038 4.740 0.001 0.000 0.305 10 N C 0.096 175.629 175.510 0.039 0.000 1.283 10 N CA -0.937 52.104 53.050 -0.015 0.000 0.946 10 N CB 0.927 39.420 38.487 0.011 0.000 1.149 10 N HN 0.132 nan 8.380 nan 0.000 0.600 11 D N -1.041 119.416 120.400 0.095 0.000 2.363 11 D HA -0.028 4.613 4.640 0.001 0.000 0.220 11 D C 0.360 176.660 176.300 0.001 0.000 0.994 11 D CA 0.761 54.813 54.000 0.086 0.000 0.890 11 D CB -0.007 40.846 40.800 0.089 0.000 0.906 11 D HN 0.535 nan 8.370 nan 0.000 0.530 12 Q N -0.192 119.589 119.800 -0.032 0.000 2.247 12 Q HA 0.204 4.544 4.340 0.001 0.000 0.205 12 Q C 0.100 176.018 176.000 -0.137 0.000 0.896 12 Q CA -0.184 55.579 55.803 -0.066 0.000 0.950 12 Q CB 0.110 28.820 28.738 -0.046 0.000 1.054 12 Q HN 0.233 nan 8.270 nan 0.000 0.482 13 M N 0.638 120.116 119.600 -0.204 0.000 2.298 13 M HA -0.264 4.217 4.480 0.001 0.000 0.196 13 M C -0.952 175.131 176.300 -0.361 0.000 0.531 13 M CA 0.958 56.031 55.300 -0.378 0.000 0.459 13 M CB -1.727 30.598 32.600 -0.458 0.000 1.279 13 M HN 0.223 nan 8.290 nan 0.000 0.915 14 Q N -0.511 119.089 119.800 -0.333 0.000 2.397 14 Q HA 0.765 5.106 4.340 0.001 0.000 0.275 14 Q C -0.973 174.890 176.000 -0.229 0.000 1.090 14 Q CA -0.854 54.816 55.803 -0.221 0.000 0.809 14 Q CB 2.196 30.887 28.738 -0.079 0.000 1.362 14 Q HN 0.192 nan 8.270 nan 0.000 0.431 15 F N 1.765 121.691 119.950 -0.039 0.000 2.432 15 F HA 0.212 4.740 4.527 0.001 0.000 0.329 15 F C 1.245 177.080 175.800 0.059 0.000 1.076 15 F CA -1.156 56.866 58.000 0.036 0.000 1.018 15 F CB 0.953 40.075 39.000 0.204 0.000 1.201 15 F HN 0.576 nan 8.300 nan 0.000 0.489 16 N N -0.198 118.670 118.700 0.279 0.000 2.370 16 N HA -0.009 4.732 4.740 0.001 0.000 0.198 16 N C -0.118 175.488 175.510 0.161 0.000 1.156 16 N CA 0.265 53.413 53.050 0.164 0.000 0.839 16 N CB 0.263 38.815 38.487 0.109 0.000 0.989 16 N HN 0.508 nan 8.380 nan 0.000 0.468 17 T N -0.837 113.854 114.554 0.228 0.000 2.889 17 T HA 0.405 4.755 4.350 0.001 0.000 0.315 17 T C -0.760 174.152 174.700 0.355 0.000 1.291 17 T CA -0.736 61.496 62.100 0.220 0.000 1.028 17 T CB 0.844 69.802 68.868 0.150 0.000 1.235 17 T HN 0.182 nan 8.240 nan 0.000 0.491 18 N N 0.992 119.861 118.700 0.282 0.000 2.181 18 N HA 0.527 5.268 4.740 0.001 0.000 0.207 18 N C -0.360 175.292 175.510 0.235 0.000 1.182 18 N CA -0.443 52.741 53.050 0.223 0.000 0.893 18 N CB 1.360 39.914 38.487 0.112 0.000 1.032 18 N HN 0.664 nan 8.380 nan 0.000 0.513 19 A N 0.958 123.964 122.820 0.311 0.000 2.517 19 A HA 0.683 5.004 4.320 0.001 0.000 0.297 19 A C -1.561 176.185 177.584 0.270 0.000 1.050 19 A CA -0.441 51.761 52.037 0.276 0.000 0.694 19 A CB 1.194 20.286 19.000 0.153 0.000 1.277 19 A HN 0.060 nan 8.150 nan 0.000 0.400 20 I N 1.722 122.457 120.570 0.275 0.000 2.545 20 I HA 0.556 4.727 4.170 0.001 0.000 0.292 20 I C 0.052 176.220 176.117 0.085 0.000 1.040 20 I CA -0.533 60.861 61.300 0.157 0.000 1.068 20 I CB 2.872 40.954 38.000 0.136 0.000 1.251 20 I HN 0.773 nan 8.210 nan 0.000 0.424 21 T N 2.551 117.121 114.554 0.028 0.000 2.856 21 T HA 0.729 5.080 4.350 0.001 0.000 0.283 21 T C -0.599 174.010 174.700 -0.152 0.000 1.008 21 T CA -0.770 61.317 62.100 -0.022 0.000 0.997 21 T CB 1.924 70.804 68.868 0.019 0.000 0.992 21 T HN 0.176 nan 8.240 nan 0.000 0.454 22 V N 2.334 122.099 119.914 -0.248 0.000 2.459 22 V HA 0.393 4.513 4.120 0.001 0.000 0.295 22 V C -0.052 175.969 176.094 -0.122 0.000 1.029 22 V CA -0.788 61.259 62.300 -0.421 0.000 0.874 22 V CB 1.543 33.001 31.823 -0.608 0.000 0.985 22 V HN 1.057 nan 8.190 nan 0.000 0.438 23 D N 3.278 123.671 120.400 -0.012 0.000 2.348 23 D HA 0.101 4.741 4.640 0.001 0.000 0.253 23 D C 1.077 177.381 176.300 0.007 0.000 1.161 23 D CA 0.124 54.135 54.000 0.017 0.000 0.876 23 D CB 1.076 41.905 40.800 0.049 0.000 1.160 23 D HN 0.510 nan 8.370 nan 0.000 0.459 24 K N 1.498 121.901 120.400 0.005 0.000 2.281 24 K HA -0.109 4.212 4.320 0.001 0.000 0.203 24 K C 1.177 177.783 176.600 0.009 0.000 1.046 24 K CA 0.950 57.241 56.287 0.007 0.000 0.938 24 K CB 0.158 32.665 32.500 0.012 0.000 0.737 24 K HN 0.386 nan 8.250 nan 0.000 0.458 25 S N -0.043 115.664 115.700 0.011 0.000 2.562 25 S HA 0.014 4.484 4.470 0.001 0.000 0.221 25 S C 0.610 175.214 174.600 0.005 0.000 0.975 25 S CA -0.058 58.147 58.200 0.008 0.000 0.918 25 S CB -0.100 63.104 63.200 0.007 0.000 0.772 25 S HN 0.237 nan 8.310 nan 0.000 0.531 26 c N 3.327 121.934 118.600 0.013 0.000 2.499 26 c HA 0.257 4.827 4.570 0.001 0.000 0.386 26 c C 1.942 176.027 174.090 -0.008 0.000 1.293 26 c CA -0.698 55.637 56.329 0.010 0.000 1.884 26 c CB 0.199 42.745 42.510 0.059 0.000 2.509 26 c HN 0.517 nan 8.230 nan 0.000 0.566 27 K N 1.823 122.209 120.400 -0.023 0.000 2.103 27 K HA -0.036 4.284 4.320 0.001 0.000 0.204 27 K C 0.560 177.128 176.600 -0.053 0.000 1.052 27 K CA 1.350 57.620 56.287 -0.029 0.000 0.945 27 K CB 0.206 32.689 32.500 -0.028 0.000 0.722 27 K HN 0.759 nan 8.250 nan 0.000 0.443 28 Q N -1.155 118.592 119.800 -0.088 0.000 2.484 28 Q HA 0.352 4.692 4.340 0.001 0.000 0.285 28 Q C -1.720 174.155 176.000 -0.208 0.000 1.097 28 Q CA -0.853 54.850 55.803 -0.166 0.000 0.802 28 Q CB 2.094 30.740 28.738 -0.152 0.000 1.444 28 Q HN 0.025 nan 8.270 nan 0.000 0.429 29 F N 0.146 119.710 119.950 -0.643 0.000 2.569 29 F HA 0.467 4.995 4.527 0.001 0.000 0.312 29 F C -1.069 174.332 175.800 -0.665 0.000 1.109 29 F CA -0.185 57.420 58.000 -0.658 0.000 0.919 29 F CB 2.179 40.707 39.000 -0.786 0.000 1.211 29 F HN 0.339 nan 8.300 nan 0.000 0.446 30 T N 4.888 118.964 114.554 -0.797 0.000 2.856 30 T HA 0.657 5.007 4.350 0.001 0.000 0.283 30 T C -1.202 173.137 174.700 -0.602 0.000 1.008 30 T CA -0.606 61.177 62.100 -0.528 0.000 0.997 30 T CB 1.834 70.452 68.868 -0.416 0.000 0.992 30 T HN 0.335 nan 8.240 nan 0.000 0.454 31 V N 4.012 123.663 119.914 -0.438 0.000 2.487 31 V HA 0.441 4.561 4.120 0.001 0.000 0.298 31 V C -0.530 175.316 176.094 -0.413 0.000 1.028 31 V CA -0.984 60.972 62.300 -0.573 0.000 0.860 31 V CB 1.741 32.919 31.823 -1.075 0.000 0.991 31 V HN 0.796 nan 8.190 nan 0.000 0.427 32 N N 4.585 123.079 118.700 -0.344 0.000 2.511 32 N HA 0.403 5.144 4.740 0.001 0.000 0.249 32 N C -0.977 174.429 175.510 -0.174 0.000 0.971 32 N CA -0.391 52.532 53.050 -0.211 0.000 0.938 32 N CB 2.357 40.740 38.487 -0.173 0.000 1.131 32 N HN 0.497 nan 8.380 nan 0.000 0.505 33 L N 2.389 123.546 121.223 -0.109 0.000 2.289 33 L HA 0.456 4.797 4.340 0.001 0.000 0.285 33 L C 0.138 177.046 176.870 0.064 0.000 1.049 33 L CA -0.060 54.772 54.840 -0.013 0.000 0.804 33 L CB 0.910 43.013 42.059 0.073 0.000 1.195 33 L HN 0.490 nan 8.230 nan 0.000 0.428 34 S N 2.625 118.387 115.700 0.103 0.000 2.709 34 S HA 0.586 5.057 4.470 0.001 0.000 0.302 34 S C -1.009 173.736 174.600 0.242 0.000 1.127 34 S CA -0.699 57.584 58.200 0.138 0.000 0.905 34 S CB 1.542 64.793 63.200 0.085 0.000 1.151 34 S HN 0.736 nan 8.310 nan 0.000 0.510 35 H N 1.874 121.011 119.070 0.112 0.000 3.036 35 H HA 0.507 5.064 4.556 0.001 0.000 0.295 35 H C -3.042 172.336 175.328 0.084 0.000 1.124 35 H CA -2.087 54.043 56.048 0.138 0.000 1.507 35 H CB 1.115 30.959 29.762 0.137 0.000 1.591 35 H HN 0.444 nan 8.280 nan 0.000 0.510 36 P HA 0.348 nan 4.420 nan 0.000 0.270 36 P C 0.494 177.937 177.300 0.237 0.000 1.227 36 P CA 0.930 64.141 63.100 0.186 0.000 0.788 36 P CB 1.103 32.877 31.700 0.124 0.000 0.926 37 G N 1.307 110.178 108.800 0.117 0.000 2.422 37 G HA2 -0.144 3.817 3.960 0.001 0.000 0.607 37 G HA3 -0.144 3.817 3.960 0.001 0.000 0.607 37 G C -0.204 174.706 174.900 0.018 0.000 1.270 37 G CA -0.112 45.042 45.100 0.091 0.000 0.992 37 G HN 0.498 nan 8.290 nan 0.000 0.499 38 N N -0.876 117.825 118.700 0.002 0.000 2.143 38 N HA 0.306 5.046 4.740 0.001 0.000 0.222 38 N C 0.387 175.866 175.510 -0.052 0.000 1.264 38 N CA -0.238 52.794 53.050 -0.030 0.000 0.897 38 N CB 0.744 39.224 38.487 -0.012 0.000 1.092 38 N HN 0.462 nan 8.380 nan 0.000 0.516 39 L N 2.583 123.777 121.223 -0.049 0.000 2.371 39 L HA 0.410 4.751 4.340 0.001 0.000 0.272 39 L C -1.910 174.889 176.870 -0.119 0.000 1.124 39 L CA -1.777 53.032 54.840 -0.051 0.000 0.816 39 L CB 0.647 42.700 42.059 -0.010 0.000 1.129 39 L HN -0.082 nan 8.230 nan 0.000 0.448 40 P HA -0.010 nan 4.420 nan 0.000 0.272 40 P C 0.015 177.273 177.300 -0.070 0.000 1.240 40 P CA -0.445 62.609 63.100 -0.077 0.000 0.791 40 P CB 0.932 32.615 31.700 -0.028 0.000 0.978 41 K N 1.793 122.167 120.400 -0.043 0.000 2.103 41 K HA -0.185 4.135 4.320 0.001 0.000 0.207 41 K C 1.551 178.210 176.600 0.099 0.000 1.048 41 K CA 1.905 58.198 56.287 0.010 0.000 0.930 41 K CB -0.414 32.115 32.500 0.048 0.000 0.716 41 K HN 0.497 nan 8.250 nan 0.000 0.444 42 N N 0.300 119.078 118.700 0.130 0.000 2.396 42 N HA -0.107 4.634 4.740 0.001 0.000 0.180 42 N C 1.593 177.275 175.510 0.286 0.000 1.028 42 N CA 1.092 54.289 53.050 0.245 0.000 0.893 42 N CB -0.220 38.361 38.487 0.157 0.000 0.967 42 N HN 0.043 nan 8.380 nan 0.000 0.440 43 V N -0.463 119.511 119.914 0.100 0.000 2.949 43 V HA 0.204 4.325 4.120 0.001 0.000 0.245 43 V C 1.013 177.018 176.094 -0.148 0.000 1.086 43 V CA 0.810 63.144 62.300 0.057 0.000 1.097 43 V CB -0.165 31.675 31.823 0.029 0.000 0.762 43 V HN 0.261 nan 8.190 nan 0.000 0.470 44 M N 0.741 120.171 119.600 -0.283 0.000 4.045 44 M HA 0.496 4.977 4.480 0.001 0.000 0.498 44 M C 0.249 176.229 176.300 -0.533 0.000 1.896 44 M CA -0.468 54.603 55.300 -0.381 0.000 0.626 44 M CB 0.262 32.800 32.600 -0.104 0.000 1.458 44 M HN 0.129 nan 8.290 nan 0.000 0.556 45 G N 0.709 109.082 108.800 -0.712 0.000 2.441 45 G HA2 0.428 4.389 3.960 0.001 0.000 0.243 45 G HA3 0.428 4.389 3.960 0.001 0.000 0.243 45 G C -0.895 173.843 174.900 -0.270 0.000 1.281 45 G CA 0.014 44.943 45.100 -0.284 0.000 0.854 45 G HN 0.593 nan 8.290 nan 0.000 0.560 46 H N 0.658 119.832 119.070 0.173 0.000 2.771 46 H HA 0.385 4.942 4.556 0.001 0.000 0.361 46 H C -0.218 175.275 175.328 0.274 0.000 1.108 46 H CA -0.982 55.177 56.048 0.185 0.000 1.201 46 H CB 2.166 31.977 29.762 0.083 0.000 1.681 46 H HN 0.684 nan 8.280 nan 0.000 0.534 47 N N 0.512 119.483 118.700 0.451 0.000 2.469 47 N HA 0.263 5.003 4.740 0.001 0.000 0.286 47 N C -1.431 174.382 175.510 0.506 0.000 1.275 47 N CA -0.991 52.306 53.050 0.411 0.000 0.790 47 N CB 1.792 40.469 38.487 0.318 0.000 1.446 47 N HN 0.610 nan 8.380 nan 0.000 0.501 48 W N 0.960 122.396 121.300 0.228 0.000 2.475 48 W HA 0.686 5.346 4.660 0.001 0.000 0.320 48 W C -1.842 174.691 176.519 0.025 0.000 1.022 48 W CA -0.572 56.855 57.345 0.135 0.000 1.240 48 W CB 1.080 30.534 29.460 -0.012 0.000 1.328 48 W HN 0.324 nan 8.180 nan 0.000 0.439 49 V N 7.653 127.217 119.914 -0.584 0.000 2.604 49 V HA 0.480 4.600 4.120 0.001 0.000 0.305 49 V C -0.934 174.460 176.094 -1.165 0.000 1.043 49 V CA -1.027 60.874 62.300 -0.664 0.000 0.888 49 V CB 1.506 32.924 31.823 -0.674 0.000 0.995 49 V HN 0.429 nan 8.190 nan 0.000 0.429 50 L N 4.927 125.679 121.223 -0.785 0.000 2.322 50 L HA 0.911 5.252 4.340 0.001 0.000 0.281 50 L C 0.053 176.811 176.870 -0.188 0.000 1.014 50 L CA 0.593 55.077 54.840 -0.593 0.000 0.815 50 L CB 1.894 43.621 42.059 -0.553 0.000 1.247 50 L HN 0.926 nan 8.230 nan 0.000 0.421 51 S N 0.702 116.443 115.700 0.067 0.000 2.705 51 S HA 0.689 5.159 4.470 0.001 0.000 0.280 51 S C -0.397 174.366 174.600 0.271 0.000 1.174 51 S CA -0.252 58.060 58.200 0.187 0.000 0.823 51 S CB 0.908 64.255 63.200 0.245 0.000 1.162 51 S HN 0.821 nan 8.310 nan 0.000 0.487 52 T N -1.094 113.575 114.554 0.191 0.000 2.856 52 T HA 0.542 4.893 4.350 0.001 0.000 0.306 52 T C 1.587 176.282 174.700 -0.009 0.000 1.062 52 T CA -0.197 61.907 62.100 0.007 0.000 1.083 52 T CB 0.364 69.184 68.868 -0.080 0.000 0.984 52 T HN 1.280 nan 8.240 nan 0.000 0.542 53 A N 1.584 124.353 122.820 -0.085 0.000 1.972 53 A HA 0.162 4.482 4.320 0.001 0.000 0.219 53 A C 2.607 180.139 177.584 -0.088 0.000 1.169 53 A CA 1.616 53.606 52.037 -0.079 0.000 0.635 53 A CB -1.416 17.527 19.000 -0.094 0.000 0.810 53 A HN 1.217 nan 8.150 nan 0.000 0.446 54 A N -0.381 122.389 122.820 -0.084 0.000 1.969 54 A HA -0.115 4.205 4.320 0.001 0.000 0.218 54 A C 1.609 179.158 177.584 -0.060 0.000 1.169 54 A CA 1.694 53.688 52.037 -0.070 0.000 0.635 54 A CB -0.322 18.640 19.000 -0.063 0.000 0.810 54 A HN 0.423 nan 8.150 nan 0.000 0.445 55 D N -1.163 119.213 120.400 -0.039 0.000 2.348 55 D HA 0.006 4.646 4.640 0.001 0.000 0.211 55 D C 1.717 177.987 176.300 -0.050 0.000 0.998 55 D CA 0.379 54.367 54.000 -0.020 0.000 0.873 55 D CB -0.144 40.672 40.800 0.028 0.000 0.925 55 D HN 0.520 nan 8.370 nan 0.000 0.524 56 M N 0.364 119.889 119.600 -0.126 0.000 2.073 56 M HA -0.306 4.175 4.480 0.001 0.000 0.258 56 M C 2.073 178.148 176.300 -0.375 0.000 1.070 56 M CA 1.672 56.745 55.300 -0.379 0.000 1.103 56 M CB 0.135 32.417 32.600 -0.530 0.000 1.321 56 M HN -0.172 nan 8.290 nan 0.000 0.405 57 Q N 0.109 119.760 119.800 -0.249 0.000 2.061 57 Q HA -0.084 4.257 4.340 0.001 0.000 0.204 57 Q C 1.898 177.829 176.000 -0.116 0.000 0.984 57 Q CA 2.341 58.033 55.803 -0.184 0.000 0.846 57 Q CB -1.045 27.613 28.738 -0.134 0.000 0.902 57 Q HN 0.691 nan 8.270 nan 0.000 0.421 58 G N -0.968 107.787 108.800 -0.076 0.000 2.443 58 G HA2 -0.141 3.820 3.960 0.001 0.000 0.219 58 G HA3 -0.141 3.820 3.960 0.001 0.000 0.219 58 G C 1.426 176.316 174.900 -0.017 0.000 1.131 58 G CA 0.864 45.941 45.100 -0.040 0.000 0.775 58 G HN 0.298 nan 8.290 nan 0.000 0.547 59 V N 0.514 120.426 119.914 -0.004 0.000 2.307 59 V HA -0.156 3.964 4.120 0.001 0.000 0.245 59 V C 2.986 179.120 176.094 0.068 0.000 1.045 59 V CA 1.428 63.768 62.300 0.067 0.000 1.024 59 V CB -0.328 31.608 31.823 0.188 0.000 0.651 59 V HN 0.246 nan 8.190 nan 0.000 0.449 60 V N -0.091 119.822 119.914 -0.003 0.000 2.295 60 V HA -0.277 3.844 4.120 0.001 0.000 0.246 60 V C 2.587 178.677 176.094 -0.007 0.000 1.049 60 V CA 2.681 64.981 62.300 -0.001 0.000 1.024 60 V CB -1.049 30.700 31.823 -0.124 0.000 0.648 60 V HN 0.610 nan 8.190 nan 0.000 0.447 61 T N -0.294 114.241 114.554 -0.031 0.000 2.652 61 T HA -0.204 4.146 4.350 0.001 0.000 0.267 61 T C 1.654 176.353 174.700 -0.003 0.000 1.039 61 T CA 1.785 63.871 62.100 -0.024 0.000 1.153 61 T CB -0.407 68.443 68.868 -0.031 0.000 0.863 61 T HN 0.467 nan 8.240 nan 0.000 0.428 62 D N 0.668 121.071 120.400 0.006 0.000 2.219 62 D HA 0.011 4.651 4.640 0.001 0.000 0.205 62 D C 2.298 178.616 176.300 0.030 0.000 0.970 62 D CA 0.872 54.880 54.000 0.014 0.000 0.851 62 D CB -0.631 40.176 40.800 0.012 0.000 0.943 62 D HN 0.483 nan 8.370 nan 0.000 0.488 63 G N 0.900 109.730 108.800 0.049 0.000 2.421 63 G HA2 -0.256 3.705 3.960 0.001 0.000 0.216 63 G HA3 -0.256 3.705 3.960 0.001 0.000 0.216 63 G C 1.563 176.541 174.900 0.130 0.000 1.171 63 G CA 0.449 45.599 45.100 0.084 0.000 0.775 63 G HN 0.176 nan 8.290 nan 0.000 0.543 64 M N 0.797 120.446 119.600 0.080 0.000 2.080 64 M HA -0.075 4.406 4.480 0.001 0.000 0.260 64 M C 2.864 179.220 176.300 0.093 0.000 1.068 64 M CA 1.764 57.108 55.300 0.074 0.000 1.109 64 M CB -0.195 32.388 32.600 -0.028 0.000 1.342 64 M HN 0.313 nan 8.290 nan 0.000 0.405 65 A N -0.765 122.080 122.820 0.042 0.000 2.024 65 A HA -0.140 4.180 4.320 0.001 0.000 0.220 65 A C 2.063 179.656 177.584 0.016 0.000 1.164 65 A CA 2.116 54.166 52.037 0.023 0.000 0.643 65 A CB -0.717 18.288 19.000 0.008 0.000 0.806 65 A HN 0.607 nan 8.150 nan 0.000 0.451 66 S N -1.134 114.576 115.700 0.017 0.000 2.428 66 S HA 0.347 4.818 4.470 0.001 0.000 0.230 66 S C 1.285 175.835 174.600 -0.083 0.000 1.014 66 S CA 0.735 58.919 58.200 -0.026 0.000 0.957 66 S CB -0.614 62.569 63.200 -0.029 0.000 0.784 66 S HN 1.696 nan 8.310 nan 0.000 0.499 67 G N 1.186 109.941 108.800 -0.074 0.000 2.860 67 G HA2 -0.193 3.768 3.960 0.001 0.000 0.553 67 G HA3 -0.193 3.768 3.960 0.001 0.000 0.553 67 G C 0.269 174.686 174.900 -0.805 0.000 1.439 67 G CA -0.247 44.688 45.100 -0.275 0.000 0.879 67 G HN 0.383 nan 8.290 nan 0.000 0.545 68 L N 0.613 121.251 121.223 -0.975 0.000 2.064 68 L HA -0.271 4.070 4.340 0.001 0.000 0.234 68 L C 2.885 179.487 176.870 -0.447 0.000 1.103 68 L CA 3.647 58.004 54.840 -0.804 0.000 0.824 68 L CB -0.815 41.064 42.059 -0.301 0.000 0.919 68 L HN 0.924 nan 8.230 nan 0.000 0.447 69 D N -0.892 119.343 120.400 -0.274 0.000 2.158 69 D HA -0.271 4.370 4.640 0.001 0.000 0.197 69 D C 1.415 177.620 176.300 -0.159 0.000 0.995 69 D CA 1.826 55.729 54.000 -0.162 0.000 0.846 69 D CB -0.452 40.281 40.800 -0.112 0.000 0.941 69 D HN 0.514 nan 8.370 nan 0.000 0.456 70 K N 0.206 120.482 120.400 -0.207 0.000 2.500 70 K HA 0.026 4.347 4.320 0.001 0.000 0.206 70 K C -0.503 176.009 176.600 -0.147 0.000 1.034 70 K CA -0.084 56.118 56.287 -0.143 0.000 1.179 70 K CB 0.421 32.852 32.500 -0.114 0.000 0.884 70 K HN -0.120 nan 8.250 nan 0.000 0.493 71 D N 0.033 120.312 120.400 -0.201 0.000 2.911 71 D HA -0.219 4.421 4.640 0.001 0.000 0.227 71 D C -0.907 175.395 176.300 0.002 0.000 1.164 71 D CA 0.925 54.869 54.000 -0.094 0.000 0.782 71 D CB -1.508 39.305 40.800 0.021 0.000 1.094 71 D HN 0.352 nan 8.370 nan 0.000 0.425 72 Y N -2.700 117.575 120.300 -0.042 0.000 3.389 72 Y HA -0.259 4.291 4.550 0.001 0.000 0.213 72 Y C 0.313 176.188 175.900 -0.041 0.000 1.272 72 Y CA 0.554 58.617 58.100 -0.061 0.000 1.444 72 Y CB -1.507 36.898 38.460 -0.093 0.000 1.445 72 Y HN 0.357 nan 8.280 nan 0.000 0.583 73 L N 0.030 121.266 121.223 0.021 0.000 2.455 73 L HA 0.355 4.696 4.340 0.001 0.000 0.264 73 L C 0.101 176.950 176.870 -0.034 0.000 0.968 73 L CA -1.178 53.651 54.840 -0.019 0.000 0.827 73 L CB 2.268 44.245 42.059 -0.136 0.000 1.317 73 L HN 0.029 nan 8.230 nan 0.000 0.407 74 K N 3.908 124.299 120.400 -0.015 0.000 2.416 74 K HA 0.215 4.535 4.320 0.001 0.000 0.283 74 K C -2.290 174.296 176.600 -0.024 0.000 1.037 74 K CA -1.210 55.069 56.287 -0.013 0.000 0.995 74 K CB 0.732 33.234 32.500 0.003 0.000 0.938 74 K HN 0.162 nan 8.250 nan 0.000 0.475 75 P HA -0.060 nan 4.420 nan 0.000 0.264 75 P C -1.166 176.140 177.300 0.010 0.000 1.183 75 P CA 0.354 63.450 63.100 -0.007 0.000 0.763 75 P CB 0.381 32.080 31.700 -0.003 0.000 0.807 76 D N -0.414 120.003 120.400 0.028 0.000 2.708 76 D HA -0.183 4.457 4.640 0.001 0.000 0.236 76 D C -0.123 176.197 176.300 0.034 0.000 1.146 76 D CA 1.082 55.105 54.000 0.039 0.000 0.662 76 D CB -1.103 39.716 40.800 0.032 0.000 1.059 76 D HN 0.446 nan 8.370 nan 0.000 0.428 77 D N 0.208 120.627 120.400 0.032 0.000 2.312 77 D HA 0.134 4.774 4.640 0.001 0.000 0.252 77 D C 1.274 177.600 176.300 0.044 0.000 1.150 77 D CA 0.136 54.154 54.000 0.031 0.000 0.870 77 D CB 0.994 41.809 40.800 0.025 0.000 1.153 77 D HN 0.093 nan 8.370 nan 0.000 0.457 78 S N 3.863 119.587 115.700 0.040 0.000 2.489 78 S HA -0.068 4.402 4.470 0.001 0.000 0.228 78 S C 1.538 176.167 174.600 0.049 0.000 0.995 78 S CA 0.280 58.506 58.200 0.044 0.000 0.934 78 S CB 0.023 63.244 63.200 0.036 0.000 0.771 78 S HN 0.514 nan 8.310 nan 0.000 0.522 79 R N 0.652 121.183 120.500 0.051 0.000 2.276 79 R HA 0.203 4.543 4.340 0.001 0.000 0.203 79 R C -0.268 176.076 176.300 0.073 0.000 1.017 79 R CA 0.242 56.379 56.100 0.061 0.000 1.010 79 R CB -0.146 30.189 30.300 0.058 0.000 0.900 79 R HN 0.270 nan 8.270 nan 0.000 0.469 80 V N 1.929 121.884 119.914 0.069 0.000 2.385 80 V HA 0.072 4.192 4.120 0.001 0.000 0.269 80 V C 1.437 177.559 176.094 0.048 0.000 1.043 80 V CA -0.025 62.314 62.300 0.065 0.000 0.906 80 V CB 1.237 33.112 31.823 0.087 0.000 0.995 80 V HN 0.187 nan 8.190 nan 0.000 0.467 81 I N 3.639 124.200 120.570 -0.014 0.000 2.286 81 I HA 0.113 4.284 4.170 0.001 0.000 0.245 81 I C 1.073 177.131 176.117 -0.098 0.000 1.104 81 I CA 1.324 62.575 61.300 -0.081 0.000 1.397 81 I CB 0.082 37.965 38.000 -0.195 0.000 1.072 81 I HN 0.717 nan 8.210 nan 0.000 0.417 82 A N -0.145 122.616 122.820 -0.098 0.000 2.599 82 A HA 0.655 4.976 4.320 0.001 0.000 0.294 82 A C -1.414 176.220 177.584 0.083 0.000 1.055 82 A CA -0.510 51.513 52.037 -0.024 0.000 0.683 82 A CB 0.945 19.910 19.000 -0.059 0.000 1.278 82 A HN 0.483 nan 8.150 nan 0.000 0.412 83 H N -1.580 117.573 119.070 0.139 0.000 3.064 83 H HA 0.770 5.326 4.556 0.001 0.000 0.352 83 H C -0.149 175.306 175.328 0.211 0.000 1.260 83 H CA -0.175 55.975 56.048 0.169 0.000 1.160 83 H CB 0.726 30.525 29.762 0.062 0.000 1.879 83 H HN 0.914 nan 8.280 nan 0.000 0.544 84 T N -0.863 113.893 114.554 0.337 0.000 2.810 84 T HA 0.419 4.770 4.350 0.001 0.000 0.277 84 T C 0.161 175.074 174.700 0.355 0.000 0.973 84 T CA -1.119 61.128 62.100 0.244 0.000 0.949 84 T CB 0.816 69.831 68.868 0.245 0.000 1.075 84 T HN 0.679 nan 8.240 nan 0.000 0.537 85 K N -0.280 120.269 120.400 0.249 0.000 2.120 85 K HA 0.461 4.782 4.320 0.001 0.000 0.245 85 K C -0.437 176.303 176.600 0.234 0.000 1.024 85 K CA -0.848 55.577 56.287 0.230 0.000 0.906 85 K CB 0.201 32.795 32.500 0.156 0.000 1.051 85 K HN 0.391 nan 8.250 nan 0.000 0.491 86 L N 2.759 124.109 121.223 0.211 0.000 2.290 86 L HA 0.337 4.677 4.340 0.001 0.000 0.284 86 L C -0.569 176.416 176.870 0.191 0.000 1.078 86 L CA 0.109 55.090 54.840 0.235 0.000 0.815 86 L CB 0.174 42.384 42.059 0.252 0.000 1.162 86 L HN 0.524 nan 8.230 nan 0.000 0.435 87 I N 1.552 122.244 120.570 0.204 0.000 2.846 87 I HA 0.930 5.100 4.170 0.001 0.000 0.307 87 I C 0.202 176.404 176.117 0.142 0.000 1.053 87 I CA -0.730 60.665 61.300 0.159 0.000 1.050 87 I CB 1.951 40.057 38.000 0.176 0.000 1.239 87 I HN 0.591 nan 8.210 nan 0.000 0.439 88 G N 1.651 110.452 108.800 0.000 0.000 2.705 88 G HA2 0.530 4.490 3.960 0.001 0.000 0.299 88 G HA3 0.530 4.490 3.960 0.001 0.000 0.299 88 G C -0.513 174.059 174.900 -0.547 0.000 1.315 88 G CA -0.650 44.309 45.100 -0.236 0.000 1.045 88 G HN 0.908 nan 8.290 nan 0.000 0.517 89 S N -1.331 113.849 115.700 -0.866 0.000 2.560 89 S HA 0.427 4.898 4.470 0.001 0.000 0.284 89 S C 1.397 175.861 174.600 -0.227 0.000 1.327 89 S CA 0.607 58.425 58.200 -0.636 0.000 1.055 89 S CB 1.006 63.961 63.200 -0.408 0.000 0.868 89 S HN 2.413 nan 8.310 nan 0.000 0.506 90 G N 1.673 110.416 108.800 -0.096 0.000 2.299 90 G HA2 -0.226 3.734 3.960 0.001 0.000 0.237 90 G HA3 -0.226 3.734 3.960 0.001 0.000 0.237 90 G C -0.067 174.828 174.900 -0.009 0.000 1.027 90 G CA 0.198 45.277 45.100 -0.036 0.000 0.619 90 G HN 0.793 nan 8.290 nan 0.000 0.513 91 E N 0.166 120.361 120.200 -0.008 0.000 2.351 91 E HA 0.649 5.000 4.350 0.001 0.000 0.255 91 E C -0.082 176.552 176.600 0.057 0.000 1.188 91 E CA -0.272 56.142 56.400 0.023 0.000 0.940 91 E CB 1.065 30.781 29.700 0.026 0.000 1.094 91 E HN 0.180 nan 8.360 nan 0.000 0.474 92 K N 0.794 121.226 120.400 0.054 0.000 2.557 92 K HA 0.347 4.667 4.320 0.001 0.000 0.261 92 K C -2.239 174.389 176.600 0.046 0.000 0.932 92 K CA -0.417 55.901 56.287 0.052 0.000 0.829 92 K CB 1.934 34.450 32.500 0.027 0.000 1.358 92 K HN 0.427 nan 8.250 nan 0.000 0.430 93 D N 0.475 120.901 120.400 0.044 0.000 2.609 93 D HA 0.659 5.300 4.640 0.001 0.000 0.239 93 D C -1.509 174.789 176.300 -0.005 0.000 1.229 93 D CA -0.212 53.809 54.000 0.034 0.000 0.808 93 D CB 1.959 42.804 40.800 0.075 0.000 1.448 93 D HN 0.431 nan 8.370 nan 0.000 0.433 94 S N 0.160 115.844 115.700 -0.026 0.000 2.569 94 S HA 0.744 5.215 4.470 0.001 0.000 0.280 94 S C -1.541 173.025 174.600 -0.057 0.000 1.111 94 S CA -0.744 57.411 58.200 -0.075 0.000 0.887 94 S CB 1.961 65.105 63.200 -0.093 0.000 1.095 94 S HN 0.404 nan 8.310 nan 0.000 0.476 95 V N 1.950 121.819 119.914 -0.075 0.000 2.760 95 V HA 0.751 4.871 4.120 0.001 0.000 0.309 95 V C -1.166 174.920 176.094 -0.013 0.000 1.077 95 V CA -0.076 62.217 62.300 -0.012 0.000 0.910 95 V CB 2.208 34.066 31.823 0.058 0.000 1.008 95 V HN 0.956 nan 8.190 nan 0.000 0.424 96 T N 7.566 122.119 114.554 -0.001 0.000 2.807 96 T HA 0.748 5.099 4.350 0.001 0.000 0.279 96 T C -0.888 173.844 174.700 0.053 0.000 0.993 96 T CA -0.122 61.936 62.100 -0.070 0.000 0.970 96 T CB 0.992 69.794 68.868 -0.110 0.000 0.950 96 T HN 0.688 nan 8.240 nan 0.000 0.441 97 F N -0.569 119.388 119.950 0.013 0.000 2.603 97 F HA 0.710 5.237 4.527 0.001 0.000 0.317 97 F C -0.741 175.079 175.800 0.033 0.000 1.066 97 F CA -1.517 56.499 58.000 0.027 0.000 0.941 97 F CB 0.782 39.813 39.000 0.052 0.000 1.291 97 F HN 0.205 nan 8.300 nan 0.000 0.472 98 D N 1.692 122.192 120.400 0.167 0.000 2.383 98 D HA 0.143 4.784 4.640 0.001 0.000 0.252 98 D C 1.119 177.508 176.300 0.150 0.000 1.166 98 D CA -0.102 53.947 54.000 0.083 0.000 0.879 98 D CB 2.034 42.885 40.800 0.085 0.000 1.164 98 D HN 0.480 nan 8.370 nan 0.000 0.462 99 V N 2.151 122.083 119.914 0.030 0.000 2.970 99 V HA -0.184 3.937 4.120 0.001 0.000 0.260 99 V C 2.078 178.213 176.094 0.067 0.000 1.100 99 V CA 1.659 63.992 62.300 0.054 0.000 1.122 99 V CB -0.508 31.306 31.823 -0.015 0.000 0.721 99 V HN 0.571 nan 8.190 nan 0.000 0.483 100 S N -0.498 115.238 115.700 0.061 0.000 2.555 100 S HA -0.069 4.401 4.470 0.001 0.000 0.230 100 S C 1.589 176.229 174.600 0.067 0.000 0.978 100 S CA 0.494 58.727 58.200 0.054 0.000 0.934 100 S CB -0.326 62.899 63.200 0.043 0.000 0.766 100 S HN 0.604 nan 8.310 nan 0.000 0.533 101 K N 0.618 121.071 120.400 0.088 0.000 2.487 101 K HA 0.283 4.604 4.320 0.001 0.000 0.192 101 K C -0.222 176.402 176.600 0.041 0.000 1.027 101 K CA 0.177 56.508 56.287 0.075 0.000 1.054 101 K CB -0.105 32.447 32.500 0.088 0.000 0.824 101 K HN 0.419 nan 8.250 nan 0.000 0.510 102 L N 0.744 121.983 121.223 0.027 0.000 2.342 102 L HA 0.378 4.718 4.340 0.001 0.000 0.271 102 L C -0.281 176.656 176.870 0.111 0.000 1.008 102 L CA -0.977 53.850 54.840 -0.022 0.000 0.818 102 L CB 1.825 43.767 42.059 -0.195 0.000 1.296 102 L HN -0.172 nan 8.230 nan 0.000 0.427 103 K N 1.376 121.926 120.400 0.251 0.000 2.123 103 K HA 0.338 4.658 4.320 0.001 0.000 0.259 103 K C -0.600 176.111 176.600 0.185 0.000 0.960 103 K CA -0.735 55.664 56.287 0.186 0.000 0.872 103 K CB 1.894 34.493 32.500 0.166 0.000 1.079 103 K HN 0.612 nan 8.250 nan 0.000 0.440 104 E N -0.155 120.111 120.200 0.110 0.000 2.343 104 E HA 0.325 4.675 4.350 0.001 0.000 0.269 104 E C 0.329 176.971 176.600 0.069 0.000 1.047 104 E CA -0.609 55.846 56.400 0.091 0.000 0.874 104 E CB 0.766 30.502 29.700 0.059 0.000 1.033 104 E HN 0.697 nan 8.360 nan 0.000 0.409 105 G N 1.394 110.225 108.800 0.052 0.000 2.160 105 G HA2 -0.331 3.630 3.960 0.001 0.000 0.244 105 G HA3 -0.331 3.630 3.960 0.001 0.000 0.244 105 G C -0.185 174.707 174.900 -0.014 0.000 1.022 105 G CA 0.555 45.666 45.100 0.018 0.000 0.741 105 G HN 0.717 nan 8.290 nan 0.000 0.508 106 E N -0.679 119.500 120.200 -0.035 0.000 2.340 106 E HA 0.540 4.890 4.350 0.001 0.000 0.273 106 E C -0.637 175.757 176.600 -0.343 0.000 0.891 106 E CA -0.886 55.394 56.400 -0.199 0.000 0.757 106 E CB 1.092 30.653 29.700 -0.232 0.000 1.231 106 E HN 0.026 nan 8.360 nan 0.000 0.439 107 Q N 2.315 121.868 119.800 -0.411 0.000 2.257 107 Q HA 0.309 4.649 4.340 0.001 0.000 0.255 107 Q C -1.491 174.197 176.000 -0.520 0.000 0.920 107 Q CA -0.222 55.387 55.803 -0.324 0.000 0.927 107 Q CB 1.042 29.683 28.738 -0.162 0.000 1.229 107 Q HN 0.482 nan 8.270 nan 0.000 0.433 108 Y N 1.141 121.454 120.300 0.022 0.000 2.598 108 Y HA 0.560 5.111 4.550 0.001 0.000 0.340 108 Y C 0.196 176.120 175.900 0.040 0.000 1.038 108 Y CA -0.957 57.161 58.100 0.030 0.000 1.100 108 Y CB 1.563 40.041 38.460 0.031 0.000 1.281 108 Y HN 0.362 nan 8.280 nan 0.000 0.488 109 M N 2.904 122.631 119.600 0.212 0.000 2.446 109 M HA 0.378 4.859 4.480 0.001 0.000 0.294 109 M C -1.312 175.098 176.300 0.184 0.000 1.158 109 M CA -0.893 54.494 55.300 0.144 0.000 0.899 109 M CB 1.750 34.421 32.600 0.119 0.000 1.687 109 M HN 0.640 nan 8.290 nan 0.000 0.455 110 F N 1.707 121.654 119.950 -0.006 0.000 2.492 110 F HA 0.984 5.511 4.527 0.001 0.000 0.327 110 F C -1.150 174.612 175.800 -0.064 0.000 1.079 110 F CA -1.176 56.542 58.000 -0.471 0.000 0.967 110 F CB 1.235 39.752 39.000 -0.805 0.000 1.169 110 F HN 0.510 nan 8.300 nan 0.000 0.472 111 F N 0.344 120.276 119.950 -0.031 0.000 2.773 111 F HA 0.576 5.103 4.527 0.001 0.000 0.314 111 F C -1.434 174.533 175.800 0.278 0.000 1.160 111 F CA -2.014 56.083 58.000 0.160 0.000 0.920 111 F CB 0.378 39.385 39.000 0.013 0.000 1.323 111 F HN 0.865 nan 8.300 nan 0.000 0.457 112 C N 1.360 120.929 119.300 0.448 0.000 2.341 112 C HA 0.661 5.121 4.460 0.001 0.000 0.338 112 C C 1.360 176.557 174.990 0.345 0.000 1.257 112 C CA 0.600 59.825 59.018 0.345 0.000 1.883 112 C CB 0.694 28.587 27.740 0.255 0.000 2.334 112 C HN 1.073 nan 8.230 nan 0.000 0.524 113 T N 2.046 116.770 114.554 0.282 0.000 3.122 113 T HA 0.162 4.512 4.350 0.001 0.000 0.250 113 T C 0.235 174.960 174.700 0.042 0.000 1.067 113 T CA -0.200 62.032 62.100 0.220 0.000 0.966 113 T CB -0.397 68.603 68.868 0.220 0.000 1.002 113 T HN 0.641 nan 8.240 nan 0.000 0.542 114 F N 3.773 123.626 119.950 -0.162 0.000 2.572 114 F HA 0.318 4.845 4.527 0.001 0.000 0.370 114 F C -2.309 173.122 175.800 -0.615 0.000 1.103 114 F CA -2.404 55.254 58.000 -0.571 0.000 1.286 114 F CB 0.363 38.935 39.000 -0.714 0.000 1.105 114 F HN -0.031 nan 8.300 nan 0.000 0.583 115 P HA 0.094 nan 4.420 nan 0.000 0.260 115 P C 0.488 177.753 177.300 -0.058 0.000 1.172 115 P CA 1.846 64.672 63.100 -0.456 0.000 0.760 115 P CB 0.307 31.656 31.700 -0.585 0.000 0.773 116 G N 2.478 111.284 108.800 0.009 0.000 2.304 116 G HA2 -0.364 3.597 3.960 0.001 0.000 0.252 116 G HA3 -0.364 3.597 3.960 0.001 0.000 0.252 116 G C 1.161 176.191 174.900 0.217 0.000 1.014 116 G CA 0.349 45.517 45.100 0.113 0.000 0.619 116 G HN 0.679 nan 8.290 nan 0.000 0.525 117 H N 1.031 120.147 119.070 0.077 0.000 2.462 117 H HA -0.001 4.556 4.556 0.001 0.000 0.292 117 H C 2.884 178.216 175.328 0.006 0.000 1.049 117 H CA 1.293 57.368 56.048 0.045 0.000 1.334 117 H CB 0.139 29.956 29.762 0.092 0.000 1.404 117 H HN 0.657 nan 8.280 nan 0.000 0.544 118 S N 0.738 116.526 115.700 0.147 0.000 2.474 118 S HA -0.028 4.442 4.470 0.001 0.000 0.235 118 S C 2.290 176.900 174.600 0.017 0.000 0.997 118 S CA 0.484 58.739 58.200 0.092 0.000 0.949 118 S CB -0.053 63.178 63.200 0.051 0.000 0.766 118 S HN 0.416 nan 8.310 nan 0.000 0.517 119 A N 1.855 124.679 122.820 0.007 0.000 1.972 119 A HA 0.137 4.457 4.320 0.001 0.000 0.219 119 A C 2.168 179.737 177.584 -0.025 0.000 1.169 119 A CA 1.392 53.418 52.037 -0.018 0.000 0.635 119 A CB -0.529 18.463 19.000 -0.014 0.000 0.810 119 A HN 0.589 nan 8.150 nan 0.000 0.446 120 L N -2.376 118.828 121.223 -0.031 0.000 2.467 120 L HA 0.268 4.609 4.340 0.001 0.000 0.213 120 L C 0.787 177.622 176.870 -0.059 0.000 1.053 120 L CA 0.027 54.834 54.840 -0.056 0.000 0.847 120 L CB -0.171 41.830 42.059 -0.097 0.000 1.075 120 L HN 0.209 nan 8.230 nan 0.000 0.479 121 M N 3.341 122.894 119.600 -0.079 0.000 2.365 121 M HA 0.275 4.756 4.480 0.001 0.000 0.350 121 M C -0.798 175.598 176.300 0.160 0.000 1.274 121 M CA -0.003 55.220 55.300 -0.127 0.000 1.252 121 M CB 0.418 32.724 32.600 -0.490 0.000 1.297 121 M HN 0.016 nan 8.290 nan 0.000 0.438 122 K N 1.754 122.261 120.400 0.178 0.000 2.610 122 K HA 0.857 5.178 4.320 0.001 0.000 0.278 122 K C -1.485 174.927 176.600 -0.313 0.000 0.964 122 K CA -0.608 55.680 56.287 0.003 0.000 0.859 122 K CB 1.385 33.885 32.500 -0.001 0.000 1.434 122 K HN 0.561 nan 8.250 nan 0.000 0.410 123 G N 0.001 108.272 108.800 -0.882 0.000 2.600 123 G HA2 0.580 4.541 3.960 0.001 0.000 0.293 123 G HA3 0.580 4.541 3.960 0.001 0.000 0.293 123 G C -1.356 173.178 174.900 -0.610 0.000 1.408 123 G CA -0.253 44.357 45.100 -0.816 0.000 0.782 123 G HN 0.951 nan 8.290 nan 0.000 0.482 124 T N -1.826 112.635 114.554 -0.155 0.000 2.929 124 T HA 0.743 5.093 4.350 0.001 0.000 0.284 124 T C -0.449 174.410 174.700 0.265 0.000 1.014 124 T CA -0.651 61.478 62.100 0.049 0.000 1.051 124 T CB 1.841 70.736 68.868 0.045 0.000 1.028 124 T HN 0.926 nan 8.240 nan 0.000 0.485 125 L N 1.239 122.637 121.223 0.291 0.000 2.401 125 L HA 0.803 5.143 4.340 0.001 0.000 0.266 125 L C -0.715 176.299 176.870 0.240 0.000 0.991 125 L CA -0.256 54.755 54.840 0.284 0.000 0.818 125 L CB 2.381 44.630 42.059 0.316 0.000 1.321 125 L HN 0.978 nan 8.230 nan 0.000 0.413 126 T N 4.108 118.751 114.554 0.147 0.000 2.916 126 T HA 0.459 4.810 4.350 0.001 0.000 0.305 126 T C -0.856 173.878 174.700 0.056 0.000 1.119 126 T CA -0.504 61.684 62.100 0.146 0.000 1.008 126 T CB 1.165 70.100 68.868 0.112 0.000 1.129 126 T HN 0.551 nan 8.240 nan 0.000 0.480 127 L N 3.324 124.590 121.223 0.072 0.000 2.439 127 L HA 0.554 4.895 4.340 0.001 0.000 0.269 127 L C 0.088 176.972 176.870 0.024 0.000 1.179 127 L CA -0.147 54.706 54.840 0.021 0.000 0.828 127 L CB 1.066 43.154 42.059 0.047 0.000 1.106 127 L HN 0.614 nan 8.230 nan 0.000 0.467 128 K N 0.000 120.404 120.400 0.007 0.000 2.780 128 K HA 0.000 4.320 4.320 0.001 0.000 0.191 128 K CA 0.000 56.296 56.287 0.015 0.000 0.838 128 K CB 0.000 32.508 32.500 0.014 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543