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 1e65_1_C 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 0.000 177.532 177.584 -0.087 0.000 1.274 1 A CA 0.000 51.976 52.037 -0.102 0.000 0.836 1 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 2 E N -1.878 118.294 120.200 -0.047 0.000 4.429 2 E HA -0.283 4.067 4.350 0.000 0.000 0.185 2 E C 0.541 177.157 176.600 0.028 0.000 1.272 2 E CA 2.731 59.128 56.400 -0.005 0.000 2.340 2 E CB -1.997 27.694 29.700 -0.014 0.000 1.837 2 E HN 1.301 nan 8.360 nan 0.000 0.389 3 c N 2.377 120.949 118.600 -0.046 0.000 2.306 3 c HA 0.747 5.318 4.570 0.000 0.000 0.341 3 c C 0.133 173.883 174.090 -0.567 0.000 1.381 3 c CA 0.152 56.445 56.329 -0.060 0.000 1.784 3 c CB -1.786 40.697 42.510 -0.046 0.000 2.555 3 c HN 0.498 nan 8.230 nan 0.000 0.565 4 S N -1.019 114.310 115.700 -0.618 0.000 2.596 4 S HA 0.815 5.285 4.470 0.000 0.000 0.270 4 S C -1.363 172.906 174.600 -0.551 0.000 1.155 4 S CA -0.622 57.036 58.200 -0.903 0.000 0.827 4 S CB 1.820 64.712 63.200 -0.513 0.000 1.130 4 S HN 0.170 nan 8.310 nan 0.000 0.467 5 V N 0.511 120.133 119.914 -0.486 0.000 3.087 5 V HA 0.604 4.724 4.120 0.000 0.000 0.306 5 V C -2.050 173.886 176.094 -0.263 0.000 1.187 5 V CA -0.655 61.513 62.300 -0.221 0.000 0.999 5 V CB 2.290 34.092 31.823 -0.036 0.000 1.049 5 V HN 1.063 nan 8.190 nan 0.000 0.431 6 D N 5.252 125.541 120.400 -0.184 0.000 2.256 6 D HA 0.552 5.192 4.640 0.000 0.000 0.240 6 D C -0.653 175.554 176.300 -0.156 0.000 1.062 6 D CA -0.046 53.853 54.000 -0.168 0.000 0.832 6 D CB 1.769 42.505 40.800 -0.107 0.000 1.135 6 D HN 0.333 nan 8.370 nan 0.000 0.484 7 I N 1.273 121.731 120.570 -0.185 0.000 2.530 7 I HA 0.339 4.509 4.170 0.000 0.000 0.297 7 I C 0.022 176.130 176.117 -0.016 0.000 1.011 7 I CA -0.738 60.464 61.300 -0.164 0.000 1.107 7 I CB 1.688 39.468 38.000 -0.368 0.000 1.285 7 I HN 0.157 nan 8.210 nan 0.000 0.436 8 Q N 2.600 122.453 119.800 0.089 0.000 2.347 8 Q HA 0.684 5.024 4.340 0.000 0.000 0.271 8 Q C -0.295 175.861 176.000 0.260 0.000 1.064 8 Q CA -0.729 55.164 55.803 0.151 0.000 0.800 8 Q CB 3.116 31.918 28.738 0.107 0.000 1.304 8 Q HN 0.887 nan 8.270 nan 0.000 0.438 9 G N 1.648 110.571 108.800 0.206 0.000 2.470 9 G HA2 0.513 4.473 3.960 0.000 0.000 0.320 9 G HA3 0.513 4.473 3.960 0.000 0.000 0.320 9 G C -0.728 174.135 174.900 -0.060 0.000 1.245 9 G CA -0.380 44.692 45.100 -0.047 0.000 0.935 9 G HN 0.638 nan 8.290 nan 0.000 0.476 10 N N 0.040 118.706 118.700 -0.057 0.000 2.989 10 N HA 0.325 5.065 4.740 0.000 0.000 0.338 10 N C 0.035 175.588 175.510 0.071 0.000 1.369 10 N CA -0.882 52.187 53.050 0.031 0.000 0.794 10 N CB 0.820 39.334 38.487 0.046 0.000 1.359 10 N HN 0.144 nan 8.380 nan 0.000 0.609 11 D N -0.991 119.470 120.400 0.102 0.000 2.363 11 D HA -0.024 4.616 4.640 0.000 0.000 0.220 11 D C 0.572 176.878 176.300 0.009 0.000 0.994 11 D CA 0.688 54.734 54.000 0.078 0.000 0.890 11 D CB 0.031 40.878 40.800 0.078 0.000 0.906 11 D HN 0.469 nan 8.370 nan 0.000 0.530 12 Q N -0.311 119.482 119.800 -0.011 0.000 2.320 12 Q HA 0.137 4.477 4.340 0.000 0.000 0.201 12 Q C 0.856 176.798 176.000 -0.097 0.000 0.910 12 Q CA -0.198 55.582 55.803 -0.039 0.000 0.946 12 Q CB 0.445 29.167 28.738 -0.026 0.000 1.062 12 Q HN 0.273 nan 8.270 nan 0.000 0.503 13 M N 0.368 119.879 119.600 -0.149 0.000 2.620 13 M HA -0.245 4.236 4.480 0.000 0.000 0.208 13 M C -1.341 174.748 176.300 -0.352 0.000 0.468 13 M CA 0.683 55.789 55.300 -0.324 0.000 0.603 13 M CB -0.751 31.651 32.600 -0.331 0.000 2.246 13 M HN 0.206 nan 8.290 nan 0.000 0.753 14 Q N -0.299 119.325 119.800 -0.294 0.000 2.451 14 Q HA 0.704 5.044 4.340 0.000 0.000 0.281 14 Q C -1.133 174.743 176.000 -0.206 0.000 1.099 14 Q CA -0.857 54.809 55.803 -0.227 0.000 0.806 14 Q CB 1.757 30.450 28.738 -0.076 0.000 1.419 14 Q HN 0.269 nan 8.270 nan 0.000 0.427 15 F N 1.444 121.361 119.950 -0.054 0.000 2.403 15 F HA 0.201 4.728 4.527 0.000 0.000 0.326 15 F C 1.417 177.246 175.800 0.048 0.000 1.081 15 F CA -1.002 57.008 58.000 0.016 0.000 1.041 15 F CB 0.794 39.892 39.000 0.164 0.000 1.234 15 F HN 0.587 nan 8.300 nan 0.000 0.503 16 N N -0.733 118.135 118.700 0.280 0.000 2.467 16 N HA -0.047 4.693 4.740 0.000 0.000 0.184 16 N C 0.169 175.769 175.510 0.152 0.000 1.106 16 N CA 0.488 53.633 53.050 0.158 0.000 0.892 16 N CB 0.105 38.653 38.487 0.102 0.000 0.969 16 N HN 0.510 nan 8.380 nan 0.000 0.454 17 T N -0.896 113.784 114.554 0.210 0.000 2.894 17 T HA 0.433 4.783 4.350 0.000 0.000 0.309 17 T C -1.084 173.843 174.700 0.379 0.000 1.208 17 T CA -0.758 61.473 62.100 0.219 0.000 1.016 17 T CB 1.020 69.979 68.868 0.151 0.000 1.192 17 T HN 0.101 nan 8.240 nan 0.000 0.491 18 N N 1.032 119.921 118.700 0.315 0.000 2.197 18 N HA 0.557 5.298 4.740 0.000 0.000 0.228 18 N C -0.765 174.897 175.510 0.255 0.000 1.212 18 N CA -0.328 52.880 53.050 0.263 0.000 0.883 18 N CB 1.434 39.990 38.487 0.116 0.000 1.107 18 N HN 0.717 nan 8.380 nan 0.000 0.519 19 A N 0.878 123.915 122.820 0.361 0.000 2.491 19 A HA 0.620 4.941 4.320 0.000 0.000 0.293 19 A C -1.482 176.276 177.584 0.290 0.000 1.047 19 A CA -0.432 51.794 52.037 0.315 0.000 0.735 19 A CB 0.957 20.056 19.000 0.165 0.000 1.281 19 A HN 0.090 nan 8.150 nan 0.000 0.398 20 I N 2.073 122.825 120.570 0.302 0.000 2.509 20 I HA 0.548 4.718 4.170 0.000 0.000 0.293 20 I C 0.045 176.211 176.117 0.082 0.000 1.020 20 I CA -0.548 60.837 61.300 0.141 0.000 1.088 20 I CB 2.747 40.794 38.000 0.078 0.000 1.267 20 I HN 0.726 nan 8.210 nan 0.000 0.430 21 T N 2.788 117.350 114.554 0.013 0.000 2.807 21 T HA 0.688 5.038 4.350 0.000 0.000 0.279 21 T C -0.541 174.074 174.700 -0.143 0.000 0.993 21 T CA -0.770 61.317 62.100 -0.021 0.000 0.970 21 T CB 1.765 70.644 68.868 0.019 0.000 0.950 21 T HN 0.173 nan 8.240 nan 0.000 0.441 22 V N 2.616 122.404 119.914 -0.209 0.000 2.398 22 V HA 0.341 4.461 4.120 0.000 0.000 0.286 22 V C 0.190 176.219 176.094 -0.108 0.000 1.026 22 V CA -0.822 61.274 62.300 -0.340 0.000 0.868 22 V CB 1.335 32.864 31.823 -0.490 0.000 0.982 22 V HN 1.044 nan 8.190 nan 0.000 0.443 23 D N 3.026 123.405 120.400 -0.036 0.000 2.390 23 D HA 0.086 4.726 4.640 0.000 0.000 0.249 23 D C 1.206 177.506 176.300 0.000 0.000 1.144 23 D CA 0.034 54.035 54.000 0.002 0.000 0.880 23 D CB 0.882 41.699 40.800 0.028 0.000 1.182 23 D HN 0.597 nan 8.370 nan 0.000 0.451 24 K N 1.556 121.960 120.400 0.005 0.000 2.280 24 K HA -0.142 4.178 4.320 0.000 0.000 0.202 24 K C 1.288 177.894 176.600 0.011 0.000 1.047 24 K CA 1.230 57.523 56.287 0.010 0.000 0.942 24 K CB 0.031 32.541 32.500 0.017 0.000 0.739 24 K HN 0.481 nan 8.250 nan 0.000 0.457 25 S N -0.312 115.394 115.700 0.011 0.000 2.607 25 S HA 0.034 4.504 4.470 0.000 0.000 0.224 25 S C 0.606 175.210 174.600 0.006 0.000 0.969 25 S CA -0.390 57.815 58.200 0.008 0.000 0.927 25 S CB -0.771 62.433 63.200 0.007 0.000 0.772 25 S HN 0.204 nan 8.310 nan 0.000 0.533 26 c N 2.607 121.213 118.600 0.011 0.000 2.585 26 c HA 0.444 5.014 4.570 0.000 0.000 0.406 26 c C 1.558 175.642 174.090 -0.009 0.000 1.312 26 c CA -0.599 55.735 56.329 0.008 0.000 1.924 26 c CB 0.635 43.173 42.510 0.048 0.000 2.578 26 c HN 0.432 nan 8.230 nan 0.000 0.580 27 K N 0.855 121.242 120.400 -0.022 0.000 2.186 27 K HA 0.002 4.322 4.320 0.000 0.000 0.202 27 K C 0.877 177.449 176.600 -0.047 0.000 1.052 27 K CA 1.069 57.341 56.287 -0.025 0.000 0.965 27 K CB -0.008 32.477 32.500 -0.024 0.000 0.746 27 K HN 0.907 nan 8.250 nan 0.000 0.457 28 Q N -1.461 118.290 119.800 -0.082 0.000 2.495 28 Q HA 0.517 4.857 4.340 0.000 0.000 0.287 28 Q C -1.282 174.595 176.000 -0.204 0.000 1.078 28 Q CA -1.030 54.678 55.803 -0.159 0.000 0.793 28 Q CB 1.682 30.337 28.738 -0.140 0.000 1.459 28 Q HN -0.057 nan 8.270 nan 0.000 0.422 29 F N 0.383 119.956 119.950 -0.628 0.000 2.565 29 F HA 0.599 5.126 4.527 0.000 0.000 0.313 29 F C -1.382 174.062 175.800 -0.593 0.000 1.091 29 F CA -0.294 57.338 58.000 -0.614 0.000 0.915 29 F CB 2.686 41.235 39.000 -0.752 0.000 1.208 29 F HN 0.634 nan 8.300 nan 0.000 0.453 30 T N 4.954 118.898 114.554 -1.018 0.000 2.812 30 T HA 0.555 4.906 4.350 0.000 0.000 0.282 30 T C -1.060 173.201 174.700 -0.731 0.000 0.990 30 T CA -0.590 61.118 62.100 -0.652 0.000 0.960 30 T CB 1.548 70.144 68.868 -0.454 0.000 0.948 30 T HN 0.349 nan 8.240 nan 0.000 0.438 31 V N 4.548 124.151 119.914 -0.518 0.000 2.394 31 V HA 0.393 4.513 4.120 0.000 0.000 0.282 31 V C -0.135 175.689 176.094 -0.449 0.000 1.031 31 V CA -0.941 60.985 62.300 -0.622 0.000 0.881 31 V CB 1.150 32.313 31.823 -1.099 0.000 0.982 31 V HN 0.775 nan 8.190 nan 0.000 0.451 32 N N 4.477 122.955 118.700 -0.371 0.000 2.469 32 N HA 0.415 5.155 4.740 0.000 0.000 0.253 32 N C -0.964 174.428 175.510 -0.196 0.000 0.970 32 N CA -0.427 52.481 53.050 -0.237 0.000 0.940 32 N CB 2.212 40.586 38.487 -0.189 0.000 1.128 32 N HN 0.509 nan 8.380 nan 0.000 0.503 33 L N 2.418 123.563 121.223 -0.129 0.000 2.282 33 L HA 0.482 4.822 4.340 0.000 0.000 0.288 33 L C 0.124 177.022 176.870 0.047 0.000 1.033 33 L CA -0.186 54.633 54.840 -0.035 0.000 0.807 33 L CB 0.902 42.986 42.059 0.041 0.000 1.209 33 L HN 0.517 nan 8.230 nan 0.000 0.423 34 S N 2.824 118.574 115.700 0.083 0.000 2.677 34 S HA 0.584 5.054 4.470 0.000 0.000 0.304 34 S C -0.853 173.881 174.600 0.224 0.000 1.108 34 S CA -0.674 57.600 58.200 0.124 0.000 0.944 34 S CB 1.517 64.764 63.200 0.078 0.000 1.127 34 S HN 0.744 nan 8.310 nan 0.000 0.511 35 H N 2.007 121.143 119.070 0.109 0.000 2.854 35 H HA 0.491 5.047 4.556 0.000 0.000 0.275 35 H C -2.955 172.422 175.328 0.082 0.000 1.198 35 H CA -2.093 54.038 56.048 0.138 0.000 1.489 35 H CB 1.020 30.848 29.762 0.110 0.000 1.519 35 H HN 0.473 nan 8.280 nan 0.000 0.503 36 P HA 0.326 nan 4.420 nan 0.000 0.270 36 P C 0.507 177.955 177.300 0.247 0.000 1.227 36 P CA 0.872 64.088 63.100 0.194 0.000 0.788 36 P CB 1.233 33.010 31.700 0.128 0.000 0.926 37 G N 1.258 110.131 108.800 0.122 0.000 2.409 37 G HA2 -0.136 3.824 3.960 0.000 0.000 0.421 37 G HA3 -0.136 3.824 3.960 0.000 0.000 0.421 37 G C -0.051 174.851 174.900 0.003 0.000 1.259 37 G CA -0.189 44.965 45.100 0.091 0.000 1.011 37 G HN 0.504 nan 8.290 nan 0.000 0.497 38 N N -0.942 117.748 118.700 -0.018 0.000 2.166 38 N HA 0.140 4.880 4.740 0.000 0.000 0.222 38 N C 0.776 176.243 175.510 -0.072 0.000 1.282 38 N CA -0.069 52.954 53.050 -0.045 0.000 0.890 38 N CB 0.767 39.244 38.487 -0.016 0.000 1.114 38 N HN 0.473 nan 8.380 nan 0.000 0.494 39 L N 3.870 125.051 121.223 -0.071 0.000 2.426 39 L HA 0.242 4.583 4.340 0.000 0.000 0.271 39 L C -1.797 174.998 176.870 -0.125 0.000 1.169 39 L CA -1.187 53.612 54.840 -0.069 0.000 0.836 39 L CB 0.346 42.389 42.059 -0.027 0.000 1.112 39 L HN -0.116 nan 8.230 nan 0.000 0.465 40 P HA 0.023 nan 4.420 nan 0.000 0.274 40 P C -0.103 177.166 177.300 -0.052 0.000 1.246 40 P CA -0.505 62.557 63.100 -0.064 0.000 0.795 40 P CB 0.949 32.639 31.700 -0.018 0.000 1.006 41 K N 1.451 121.840 120.400 -0.019 0.000 2.209 41 K HA -0.170 4.150 4.320 0.000 0.000 0.204 41 K C 1.582 178.285 176.600 0.172 0.000 1.048 41 K CA 1.682 57.997 56.287 0.047 0.000 0.940 41 K CB -0.280 32.264 32.500 0.074 0.000 0.729 41 K HN 0.439 nan 8.250 nan 0.000 0.451 42 N N -0.231 118.570 118.700 0.168 0.000 2.494 42 N HA -0.087 4.653 4.740 0.000 0.000 0.182 42 N C 1.263 176.977 175.510 0.340 0.000 1.076 42 N CA 0.826 54.035 53.050 0.264 0.000 0.908 42 N CB 0.214 38.791 38.487 0.151 0.000 0.967 42 N HN 0.058 nan 8.380 nan 0.000 0.449 43 V N -0.625 119.396 119.914 0.177 0.000 3.151 43 V HA 0.269 4.389 4.120 0.000 0.000 0.241 43 V C 0.643 176.664 176.094 -0.121 0.000 1.173 43 V CA 0.578 62.957 62.300 0.132 0.000 1.154 43 V CB 0.021 31.885 31.823 0.069 0.000 0.898 43 V HN 0.238 nan 8.190 nan 0.000 0.473 44 M N 1.079 120.513 119.600 -0.278 0.000 3.404 44 M HA 0.532 5.012 4.480 0.000 0.000 0.398 44 M C 0.189 176.187 176.300 -0.504 0.000 1.599 44 M CA -0.492 54.562 55.300 -0.410 0.000 0.696 44 M CB 0.292 32.804 32.600 -0.147 0.000 1.427 44 M HN 0.136 nan 8.290 nan 0.000 0.502 45 G N 0.689 109.069 108.800 -0.701 0.000 2.442 45 G HA2 0.438 4.398 3.960 0.000 0.000 0.249 45 G HA3 0.438 4.398 3.960 0.000 0.000 0.249 45 G C -0.857 173.980 174.900 -0.104 0.000 1.263 45 G CA -0.053 44.931 45.100 -0.193 0.000 0.846 45 G HN 0.580 nan 8.290 nan 0.000 0.555 46 H N 0.031 119.220 119.070 0.198 0.000 2.690 46 H HA 0.427 4.983 4.556 0.000 0.000 0.368 46 H C 0.159 175.654 175.328 0.279 0.000 1.150 46 H CA -0.826 55.343 56.048 0.200 0.000 1.174 46 H CB 2.051 31.861 29.762 0.080 0.000 1.684 46 H HN 0.794 nan 8.280 nan 0.000 0.538 47 N N 0.046 119.022 118.700 0.460 0.000 2.647 47 N HA 0.309 5.049 4.740 0.000 0.000 0.266 47 N C -1.517 174.302 175.510 0.515 0.000 1.373 47 N CA -0.959 52.344 53.050 0.423 0.000 0.807 47 N CB 2.609 41.305 38.487 0.349 0.000 1.513 47 N HN 0.435 nan 8.380 nan 0.000 0.505 48 W N 1.748 123.190 121.300 0.237 0.000 2.538 48 W HA 0.604 5.265 4.660 0.000 0.000 0.322 48 W C -1.970 174.572 176.519 0.037 0.000 1.028 48 W CA -0.387 57.057 57.345 0.166 0.000 1.228 48 W CB 1.206 30.678 29.460 0.020 0.000 1.356 48 W HN 0.322 nan 8.180 nan 0.000 0.452 49 V N 7.441 127.125 119.914 -0.383 0.000 2.656 49 V HA 0.515 4.635 4.120 0.000 0.000 0.307 49 V C -1.056 174.368 176.094 -1.117 0.000 1.051 49 V CA -1.045 60.901 62.300 -0.590 0.000 0.893 49 V CB 1.626 33.049 31.823 -0.667 0.000 0.999 49 V HN 0.439 nan 8.190 nan 0.000 0.426 50 L N 4.639 125.401 121.223 -0.769 0.000 2.341 50 L HA 0.928 5.268 4.340 0.000 0.000 0.278 50 L C -0.040 176.686 176.870 -0.240 0.000 1.005 50 L CA 0.529 54.991 54.840 -0.629 0.000 0.818 50 L CB 1.955 43.633 42.059 -0.635 0.000 1.259 50 L HN 0.921 nan 8.230 nan 0.000 0.418 51 S N 0.884 116.599 115.700 0.026 0.000 2.705 51 S HA 0.692 5.163 4.470 0.000 0.000 0.280 51 S C -0.350 174.414 174.600 0.275 0.000 1.174 51 S CA -0.197 58.101 58.200 0.163 0.000 0.823 51 S CB 0.973 64.320 63.200 0.245 0.000 1.162 51 S HN 0.876 nan 8.310 nan 0.000 0.487 52 T N -1.178 113.519 114.554 0.238 0.000 2.856 52 T HA 0.552 4.903 4.350 0.000 0.000 0.306 52 T C 1.671 176.399 174.700 0.047 0.000 1.062 52 T CA -0.162 62.009 62.100 0.118 0.000 1.083 52 T CB 0.358 69.238 68.868 0.021 0.000 0.984 52 T HN 1.357 nan 8.240 nan 0.000 0.542 53 A N 1.897 124.695 122.820 -0.036 0.000 1.917 53 A HA 0.064 4.384 4.320 0.000 0.000 0.219 53 A C 2.625 180.171 177.584 -0.064 0.000 1.182 53 A CA 1.978 53.983 52.037 -0.053 0.000 0.633 53 A CB -1.513 17.439 19.000 -0.080 0.000 0.819 53 A HN 1.324 nan 8.150 nan 0.000 0.448 54 A N -1.055 121.730 122.820 -0.058 0.000 2.119 54 A HA -0.043 4.277 4.320 0.000 0.000 0.217 54 A C 1.523 179.081 177.584 -0.044 0.000 1.153 54 A CA 1.535 53.540 52.037 -0.053 0.000 0.692 54 A CB -0.255 18.718 19.000 -0.046 0.000 0.799 54 A HN 0.442 nan 8.150 nan 0.000 0.458 55 D N -1.180 119.207 120.400 -0.021 0.000 2.354 55 D HA 0.013 4.654 4.640 0.000 0.000 0.209 55 D C 1.704 177.983 176.300 -0.035 0.000 1.015 55 D CA 0.379 54.376 54.000 -0.006 0.000 0.867 55 D CB -0.106 40.719 40.800 0.042 0.000 0.933 55 D HN 0.529 nan 8.370 nan 0.000 0.520 56 M N 0.513 120.051 119.600 -0.103 0.000 2.144 56 M HA -0.302 4.178 4.480 0.000 0.000 0.260 56 M C 1.983 178.054 176.300 -0.381 0.000 1.067 56 M CA 1.640 56.720 55.300 -0.366 0.000 1.095 56 M CB 0.208 32.492 32.600 -0.526 0.000 1.365 56 M HN -0.170 nan 8.290 nan 0.000 0.406 57 Q N -0.063 119.601 119.800 -0.227 0.000 2.172 57 Q HA 0.006 4.346 4.340 0.000 0.000 0.200 57 Q C 1.824 177.756 176.000 -0.115 0.000 0.964 57 Q CA 1.993 57.688 55.803 -0.181 0.000 0.855 57 Q CB -0.623 28.037 28.738 -0.129 0.000 0.918 57 Q HN 0.614 nan 8.270 nan 0.000 0.444 58 G N -0.662 108.092 108.800 -0.075 0.000 2.403 58 G HA2 -0.141 3.819 3.960 0.000 0.000 0.216 58 G HA3 -0.141 3.819 3.960 0.000 0.000 0.216 58 G C 1.383 176.275 174.900 -0.013 0.000 1.154 58 G CA 0.839 45.918 45.100 -0.035 0.000 0.784 58 G HN 0.280 nan 8.290 nan 0.000 0.538 59 V N 0.584 120.501 119.914 0.005 0.000 2.295 59 V HA -0.164 3.956 4.120 0.000 0.000 0.246 59 V C 3.008 179.153 176.094 0.085 0.000 1.049 59 V CA 1.455 63.806 62.300 0.084 0.000 1.024 59 V CB -0.433 31.531 31.823 0.235 0.000 0.648 59 V HN 0.231 nan 8.190 nan 0.000 0.447 60 V N -0.168 119.750 119.914 0.007 0.000 2.255 60 V HA -0.300 3.821 4.120 0.000 0.000 0.247 60 V C 2.602 178.691 176.094 -0.008 0.000 1.051 60 V CA 2.760 65.060 62.300 -0.002 0.000 1.018 60 V CB -1.000 30.735 31.823 -0.146 0.000 0.641 60 V HN 0.602 nan 8.190 nan 0.000 0.445 61 T N -0.533 114.002 114.554 -0.032 0.000 2.788 61 T HA -0.183 4.168 4.350 0.000 0.000 0.268 61 T C 1.606 176.306 174.700 -0.000 0.000 1.044 61 T CA 1.682 63.768 62.100 -0.023 0.000 1.139 61 T CB -0.341 68.508 68.868 -0.033 0.000 0.867 61 T HN 0.476 nan 8.240 nan 0.000 0.454 62 D N 0.483 120.889 120.400 0.011 0.000 2.234 62 D HA 0.061 4.701 4.640 0.000 0.000 0.205 62 D C 2.291 178.614 176.300 0.038 0.000 0.962 62 D CA 0.752 54.763 54.000 0.019 0.000 0.855 62 D CB -0.609 40.200 40.800 0.016 0.000 0.951 62 D HN 0.456 nan 8.370 nan 0.000 0.500 63 G N 1.025 109.861 108.800 0.061 0.000 2.433 63 G HA2 -0.267 3.694 3.960 0.000 0.000 0.216 63 G HA3 -0.267 3.694 3.960 0.000 0.000 0.216 63 G C 1.577 176.582 174.900 0.176 0.000 1.186 63 G CA 0.665 45.827 45.100 0.104 0.000 0.779 63 G HN 0.196 nan 8.290 nan 0.000 0.543 64 M N 0.884 120.555 119.600 0.118 0.000 2.106 64 M HA -0.071 4.410 4.480 0.000 0.000 0.259 64 M C 2.763 179.139 176.300 0.128 0.000 1.068 64 M CA 1.918 57.282 55.300 0.106 0.000 1.100 64 M CB -0.137 32.445 32.600 -0.030 0.000 1.351 64 M HN 0.289 nan 8.290 nan 0.000 0.404 65 A N -0.714 122.143 122.820 0.060 0.000 1.972 65 A HA -0.131 4.189 4.320 0.000 0.000 0.219 65 A C 2.051 179.645 177.584 0.018 0.000 1.169 65 A CA 2.096 54.153 52.037 0.032 0.000 0.635 65 A CB -0.779 18.229 19.000 0.013 0.000 0.810 65 A HN 0.625 nan 8.150 nan 0.000 0.446 66 S N -1.096 114.613 115.700 0.015 0.000 2.453 66 S HA 0.364 4.835 4.470 0.000 0.000 0.231 66 S C 1.170 175.693 174.600 -0.127 0.000 1.005 66 S CA 0.717 58.894 58.200 -0.038 0.000 0.949 66 S CB -0.581 62.601 63.200 -0.030 0.000 0.774 66 S HN 1.730 nan 8.310 nan 0.000 0.510 67 G N 0.945 109.628 108.800 -0.195 0.000 2.781 67 G HA2 -0.163 3.797 3.960 0.000 0.000 0.683 67 G HA3 -0.163 3.797 3.960 0.000 0.000 0.683 67 G C 0.107 174.392 174.900 -1.025 0.000 1.390 67 G CA -0.242 44.548 45.100 -0.517 0.000 0.850 67 G HN 0.292 nan 8.290 nan 0.000 0.557 68 L N 0.321 120.858 121.223 -1.143 0.000 2.127 68 L HA 0.029 4.370 4.340 0.000 0.000 0.211 68 L C 2.322 178.964 176.870 -0.380 0.000 1.089 68 L CA 3.090 57.408 54.840 -0.869 0.000 0.757 68 L CB -0.625 41.213 42.059 -0.368 0.000 0.899 68 L HN 0.864 nan 8.230 nan 0.000 0.434 69 D N -0.675 119.560 120.400 -0.274 0.000 2.182 69 D HA -0.203 4.437 4.640 0.000 0.000 0.201 69 D C 1.322 177.549 176.300 -0.122 0.000 0.986 69 D CA 1.273 55.186 54.000 -0.146 0.000 0.847 69 D CB 0.063 40.794 40.800 -0.115 0.000 0.942 69 D HN 0.163 nan 8.370 nan 0.000 0.467 70 K N 0.482 120.782 120.400 -0.167 0.000 2.493 70 K HA 0.089 4.409 4.320 0.000 0.000 0.207 70 K C -0.267 176.288 176.600 -0.075 0.000 1.033 70 K CA -0.004 56.224 56.287 -0.098 0.000 1.161 70 K CB 0.409 32.855 32.500 -0.089 0.000 0.873 70 K HN 0.065 nan 8.250 nan 0.000 0.491 71 D N 0.120 120.469 120.400 -0.084 0.000 2.911 71 D HA -0.227 4.414 4.640 0.000 0.000 0.227 71 D C -0.774 175.599 176.300 0.122 0.000 1.164 71 D CA 0.671 54.690 54.000 0.031 0.000 0.782 71 D CB -1.651 39.209 40.800 0.101 0.000 1.094 71 D HN 0.314 nan 8.370 nan 0.000 0.425 72 Y N -2.361 117.931 120.300 -0.014 0.000 3.234 72 Y HA -0.262 4.289 4.550 0.001 0.000 0.207 72 Y C 0.230 176.117 175.900 -0.022 0.000 1.316 72 Y CA 0.628 58.701 58.100 -0.044 0.000 1.309 72 Y CB -1.254 37.161 38.460 -0.074 0.000 1.408 72 Y HN 0.335 nan 8.280 nan 0.000 0.544 73 L N 0.239 121.496 121.223 0.056 0.000 2.455 73 L HA 0.336 4.677 4.340 0.000 0.000 0.264 73 L C 0.026 176.882 176.870 -0.024 0.000 0.968 73 L CA -1.183 53.657 54.840 0.002 0.000 0.827 73 L CB 2.265 44.259 42.059 -0.107 0.000 1.317 73 L HN 0.070 nan 8.230 nan 0.000 0.407 74 K N 4.230 124.621 120.400 -0.015 0.000 2.383 74 K HA 0.277 4.597 4.320 0.000 0.000 0.286 74 K C -2.348 174.236 176.600 -0.028 0.000 1.051 74 K CA -1.186 55.093 56.287 -0.014 0.000 0.974 74 K CB 0.885 33.384 32.500 -0.001 0.000 0.968 74 K HN 0.151 nan 8.250 nan 0.000 0.475 75 P HA -0.051 nan 4.420 nan 0.000 0.265 75 P C -1.089 176.211 177.300 0.001 0.000 1.193 75 P CA 0.347 63.441 63.100 -0.009 0.000 0.765 75 P CB 0.360 32.059 31.700 -0.002 0.000 0.823 76 D N -0.285 120.122 120.400 0.012 0.000 2.708 76 D HA -0.187 4.454 4.640 0.000 0.000 0.236 76 D C -0.159 176.151 176.300 0.017 0.000 1.146 76 D CA 0.996 55.010 54.000 0.023 0.000 0.662 76 D CB -0.885 39.929 40.800 0.024 0.000 1.059 76 D HN 0.469 nan 8.370 nan 0.000 0.428 77 D N 0.429 120.832 120.400 0.006 0.000 2.346 77 D HA 0.071 4.712 4.640 0.000 0.000 0.260 77 D C 1.263 177.577 176.300 0.023 0.000 1.252 77 D CA 0.197 54.203 54.000 0.010 0.000 0.895 77 D CB 0.726 41.525 40.800 -0.001 0.000 1.097 77 D HN 0.134 nan 8.370 nan 0.000 0.489 78 S N 3.733 119.449 115.700 0.026 0.000 2.500 78 S HA -0.145 4.325 4.470 0.000 0.000 0.239 78 S C 1.495 176.117 174.600 0.037 0.000 0.989 78 S CA 0.560 58.779 58.200 0.032 0.000 0.951 78 S CB 0.007 63.224 63.200 0.028 0.000 0.759 78 S HN 0.515 nan 8.310 nan 0.000 0.523 79 R N 0.516 121.040 120.500 0.040 0.000 2.300 79 R HA 0.257 4.598 4.340 0.000 0.000 0.199 79 R C -0.398 175.935 176.300 0.055 0.000 0.920 79 R CA 0.035 56.166 56.100 0.052 0.000 1.046 79 R CB 0.122 30.456 30.300 0.056 0.000 0.984 79 R HN 0.254 nan 8.270 nan 0.000 0.493 80 V N 1.903 121.840 119.914 0.039 0.000 2.408 80 V HA 0.086 4.206 4.120 0.000 0.000 0.267 80 V C 1.411 177.511 176.094 0.011 0.000 1.047 80 V CA -0.017 62.294 62.300 0.019 0.000 0.937 80 V CB 1.226 33.053 31.823 0.007 0.000 0.999 80 V HN 0.190 nan 8.190 nan 0.000 0.472 81 I N 3.607 124.148 120.570 -0.048 0.000 2.286 81 I HA 0.146 4.317 4.170 0.000 0.000 0.245 81 I C 1.079 177.125 176.117 -0.118 0.000 1.104 81 I CA 1.320 62.559 61.300 -0.101 0.000 1.397 81 I CB 0.095 37.967 38.000 -0.214 0.000 1.072 81 I HN 0.722 nan 8.210 nan 0.000 0.417 82 A N -0.275 122.467 122.820 -0.130 0.000 2.605 82 A HA 0.672 4.992 4.320 0.000 0.000 0.294 82 A C -1.359 176.306 177.584 0.134 0.000 1.062 82 A CA -0.477 51.542 52.037 -0.030 0.000 0.682 82 A CB 0.907 19.779 19.000 -0.213 0.000 1.278 82 A HN 0.482 nan 8.150 nan 0.000 0.410 83 H N -1.594 117.547 119.070 0.118 0.000 3.037 83 H HA 0.772 5.328 4.556 0.000 0.000 0.336 83 H C -0.192 175.249 175.328 0.188 0.000 1.323 83 H CA -0.161 55.987 56.048 0.167 0.000 1.159 83 H CB 0.844 30.645 29.762 0.064 0.000 1.882 83 H HN 0.943 nan 8.280 nan 0.000 0.535 84 T N -0.943 113.748 114.554 0.228 0.000 2.852 84 T HA 0.459 4.809 4.350 0.000 0.000 0.281 84 T C 0.131 174.975 174.700 0.240 0.000 0.993 84 T CA -1.131 61.043 62.100 0.123 0.000 0.933 84 T CB 0.936 69.910 68.868 0.177 0.000 1.187 84 T HN 0.689 nan 8.240 nan 0.000 0.559 85 K N -0.415 120.091 120.400 0.178 0.000 2.118 85 K HA 0.519 4.839 4.320 0.000 0.000 0.240 85 K C -0.533 176.208 176.600 0.235 0.000 1.035 85 K CA -0.872 55.539 56.287 0.206 0.000 0.899 85 K CB 0.199 32.781 32.500 0.136 0.000 1.085 85 K HN 0.390 nan 8.250 nan 0.000 0.498 86 L N 2.350 123.708 121.223 0.225 0.000 2.276 86 L HA 0.376 4.716 4.340 0.000 0.000 0.286 86 L C -0.660 176.338 176.870 0.215 0.000 1.061 86 L CA -0.052 54.943 54.840 0.259 0.000 0.807 86 L CB 0.388 42.618 42.059 0.285 0.000 1.177 86 L HN 0.520 nan 8.230 nan 0.000 0.429 87 I N 1.619 122.328 120.570 0.231 0.000 2.740 87 I HA 0.887 5.058 4.170 0.000 0.000 0.303 87 I C 0.343 176.561 176.117 0.170 0.000 1.044 87 I CA -0.760 60.649 61.300 0.181 0.000 1.064 87 I CB 1.817 39.927 38.000 0.183 0.000 1.249 87 I HN 0.612 nan 8.210 nan 0.000 0.433 88 G N 1.999 110.825 108.800 0.042 0.000 2.557 88 G HA2 0.511 4.471 3.960 0.000 0.000 0.302 88 G HA3 0.511 4.471 3.960 0.000 0.000 0.302 88 G C -0.368 174.274 174.900 -0.430 0.000 1.311 88 G CA -0.629 44.386 45.100 -0.142 0.000 1.030 88 G HN 0.886 nan 8.290 nan 0.000 0.509 89 S N -1.502 113.757 115.700 -0.736 0.000 2.572 89 S HA 0.430 4.900 4.470 0.000 0.000 0.279 89 S C 1.377 175.837 174.600 -0.232 0.000 1.341 89 S CA 0.482 58.284 58.200 -0.664 0.000 1.043 89 S CB 1.064 63.986 63.200 -0.463 0.000 0.887 89 S HN 2.340 nan 8.310 nan 0.000 0.516 90 G N 0.819 109.555 108.800 -0.107 0.000 2.184 90 G HA2 -0.236 3.724 3.960 0.000 0.000 0.264 90 G HA3 -0.236 3.724 3.960 0.000 0.000 0.264 90 G C -0.158 174.736 174.900 -0.011 0.000 0.975 90 G CA 0.463 45.541 45.100 -0.036 0.000 0.642 90 G HN 0.799 nan 8.290 nan 0.000 0.536 91 E N -0.493 119.706 120.200 -0.001 0.000 2.239 91 E HA 0.716 5.066 4.350 0.000 0.000 0.261 91 E C -0.059 176.580 176.600 0.065 0.000 1.016 91 E CA -0.728 55.688 56.400 0.028 0.000 0.882 91 E CB 1.406 31.125 29.700 0.032 0.000 1.190 91 E HN 0.162 nan 8.360 nan 0.000 0.415 92 K N 0.658 121.091 120.400 0.055 0.000 2.536 92 K HA 0.435 4.755 4.320 0.000 0.000 0.269 92 K C -2.141 174.485 176.600 0.042 0.000 0.965 92 K CA -0.474 55.843 56.287 0.050 0.000 0.860 92 K CB 2.044 34.557 32.500 0.022 0.000 1.423 92 K HN 0.389 nan 8.250 nan 0.000 0.438 93 D N -0.075 120.342 120.400 0.030 0.000 2.663 93 D HA 0.541 5.181 4.640 0.000 0.000 0.233 93 D C -1.808 174.475 176.300 -0.028 0.000 1.240 93 D CA -0.253 53.756 54.000 0.015 0.000 0.774 93 D CB 1.883 42.714 40.800 0.051 0.000 1.443 93 D HN 0.491 nan 8.370 nan 0.000 0.441 94 S N 0.420 116.088 115.700 -0.053 0.000 2.549 94 S HA 0.766 5.237 4.470 0.000 0.000 0.280 94 S C -1.443 173.100 174.600 -0.095 0.000 1.109 94 S CA -0.818 57.319 58.200 -0.106 0.000 0.905 94 S CB 1.962 65.093 63.200 -0.115 0.000 1.081 94 S HN 0.460 nan 8.310 nan 0.000 0.477 95 V N 1.824 121.667 119.914 -0.118 0.000 2.760 95 V HA 0.718 4.839 4.120 0.000 0.000 0.309 95 V C -1.075 174.997 176.094 -0.037 0.000 1.077 95 V CA -0.098 62.171 62.300 -0.052 0.000 0.910 95 V CB 2.269 34.090 31.823 -0.003 0.000 1.008 95 V HN 0.995 nan 8.190 nan 0.000 0.424 96 T N 7.598 122.144 114.554 -0.014 0.000 2.797 96 T HA 0.749 5.099 4.350 0.000 0.000 0.279 96 T C -0.785 173.959 174.700 0.075 0.000 0.991 96 T CA -0.075 61.988 62.100 -0.062 0.000 0.979 96 T CB 0.914 69.716 68.868 -0.111 0.000 0.943 96 T HN 0.679 nan 8.240 nan 0.000 0.444 97 F N -0.123 119.834 119.950 0.011 0.000 2.640 97 F HA 0.787 5.314 4.527 0.000 0.000 0.324 97 F C -0.672 175.155 175.800 0.045 0.000 1.077 97 F CA -1.660 56.362 58.000 0.036 0.000 0.965 97 F CB 0.762 39.804 39.000 0.070 0.000 1.351 97 F HN 0.274 nan 8.300 nan 0.000 0.487 98 D N 0.688 121.190 120.400 0.169 0.000 2.295 98 D HA 0.273 4.913 4.640 0.000 0.000 0.248 98 D C 0.800 177.179 176.300 0.130 0.000 1.154 98 D CA -0.196 53.851 54.000 0.079 0.000 0.857 98 D CB 1.842 42.697 40.800 0.091 0.000 1.117 98 D HN 0.445 nan 8.370 nan 0.000 0.468 99 V N 2.985 122.912 119.914 0.022 0.000 2.913 99 V HA -0.164 3.956 4.120 0.000 0.000 0.260 99 V C 2.022 178.157 176.094 0.068 0.000 1.098 99 V CA 1.518 63.846 62.300 0.045 0.000 1.121 99 V CB -0.411 31.407 31.823 -0.010 0.000 0.714 99 V HN 0.556 nan 8.190 nan 0.000 0.487 100 S N -0.201 115.536 115.700 0.062 0.000 2.507 100 S HA -0.122 4.348 4.470 0.000 0.000 0.235 100 S C 1.691 176.332 174.600 0.069 0.000 0.988 100 S CA 0.811 59.046 58.200 0.058 0.000 0.944 100 S CB -0.228 63.000 63.200 0.047 0.000 0.762 100 S HN 0.645 nan 8.310 nan 0.000 0.526 101 K N 0.565 121.016 120.400 0.085 0.000 2.487 101 K HA 0.202 4.522 4.320 0.000 0.000 0.192 101 K C 0.110 176.736 176.600 0.042 0.000 1.027 101 K CA 0.318 56.648 56.287 0.072 0.000 1.054 101 K CB -0.040 32.510 32.500 0.083 0.000 0.824 101 K HN 0.343 nan 8.250 nan 0.000 0.510 102 L N 0.986 122.230 121.223 0.035 0.000 2.304 102 L HA 0.446 4.786 4.340 0.000 0.000 0.268 102 L C -0.435 176.527 176.870 0.154 0.000 1.010 102 L CA -1.122 53.732 54.840 0.024 0.000 0.813 102 L CB 1.496 43.489 42.059 -0.111 0.000 1.315 102 L HN -0.061 nan 8.230 nan 0.000 0.445 103 K N -0.441 120.123 120.400 0.274 0.000 2.546 103 K HA 0.409 4.729 4.320 0.000 0.000 0.264 103 K C -1.319 175.389 176.600 0.180 0.000 0.937 103 K CA -0.881 55.512 56.287 0.177 0.000 0.833 103 K CB 2.292 34.875 32.500 0.137 0.000 1.378 103 K HN 0.492 nan 8.250 nan 0.000 0.432 104 E N 0.495 120.760 120.200 0.108 0.000 2.392 104 E HA 0.223 4.573 4.350 0.000 0.000 0.264 104 E C 0.623 177.250 176.600 0.045 0.000 1.024 104 E CA 1.426 57.872 56.400 0.076 0.000 0.903 104 E CB 0.367 30.099 29.700 0.053 0.000 0.963 104 E HN 0.852 nan 8.360 nan 0.000 0.432 105 G N 3.637 112.449 108.800 0.020 0.000 2.258 105 G HA2 -0.305 3.655 3.960 0.000 0.000 0.233 105 G HA3 -0.305 3.655 3.960 0.000 0.000 0.233 105 G C 0.211 175.072 174.900 -0.064 0.000 1.006 105 G CA 0.282 45.374 45.100 -0.013 0.000 0.620 105 G HN 0.600 nan 8.290 nan 0.000 0.511 106 E N 1.070 121.204 120.200 -0.111 0.000 2.249 106 E HA 0.561 4.911 4.350 0.000 0.000 0.280 106 E C 0.227 176.531 176.600 -0.494 0.000 1.016 106 E CA -0.458 55.758 56.400 -0.305 0.000 0.830 106 E CB 0.433 29.901 29.700 -0.387 0.000 1.081 106 E HN 0.433 nan 8.360 nan 0.000 0.395 107 Q N 2.823 122.369 119.800 -0.425 0.000 2.295 107 Q HA 0.193 4.534 4.340 0.000 0.000 0.259 107 Q C -1.242 174.465 176.000 -0.488 0.000 0.976 107 Q CA -0.081 55.523 55.803 -0.331 0.000 0.923 107 Q CB 0.691 29.327 28.738 -0.171 0.000 1.185 107 Q HN 0.443 nan 8.270 nan 0.000 0.410 108 Y N 1.368 121.681 120.300 0.021 0.000 2.457 108 Y HA 0.525 5.076 4.550 0.000 0.000 0.333 108 Y C 0.119 176.039 175.900 0.032 0.000 1.119 108 Y CA -0.931 57.186 58.100 0.028 0.000 1.143 108 Y CB 1.276 39.757 38.460 0.035 0.000 1.230 108 Y HN 0.421 nan 8.280 nan 0.000 0.469 109 M N 3.419 123.139 119.600 0.201 0.000 2.457 109 M HA 0.377 4.857 4.480 0.000 0.000 0.300 109 M C -1.205 175.185 176.300 0.149 0.000 1.141 109 M CA -0.944 54.427 55.300 0.118 0.000 0.901 109 M CB 1.747 34.402 32.600 0.092 0.000 1.687 109 M HN 0.624 nan 8.290 nan 0.000 0.449 110 F N 1.641 121.561 119.950 -0.050 0.000 2.458 110 F HA 0.970 5.497 4.527 0.000 0.000 0.330 110 F C -0.925 174.823 175.800 -0.088 0.000 1.082 110 F CA -1.070 56.629 58.000 -0.501 0.000 0.995 110 F CB 1.071 39.580 39.000 -0.820 0.000 1.170 110 F HN 0.529 nan 8.300 nan 0.000 0.478 111 F N 0.052 119.978 119.950 -0.040 0.000 2.817 111 F HA 0.589 5.117 4.527 0.000 0.000 0.317 111 F C -1.668 174.274 175.800 0.237 0.000 1.168 111 F CA -1.938 56.137 58.000 0.124 0.000 0.911 111 F CB 0.576 39.568 39.000 -0.014 0.000 1.337 111 F HN 0.839 nan 8.300 nan 0.000 0.464 112 C N 1.436 120.989 119.300 0.421 0.000 2.351 112 C HA 0.664 5.124 4.460 0.000 0.000 0.326 112 C C 1.196 176.391 174.990 0.341 0.000 1.272 112 C CA 0.585 59.794 59.018 0.319 0.000 1.650 112 C CB 0.657 28.495 27.740 0.163 0.000 2.257 112 C HN 1.031 nan 8.230 nan 0.000 0.505 113 T N 1.913 116.637 114.554 0.284 0.000 3.069 113 T HA 0.181 4.531 4.350 0.000 0.000 0.252 113 T C 0.241 174.934 174.700 -0.013 0.000 1.053 113 T CA -0.180 62.039 62.100 0.199 0.000 0.964 113 T CB -0.315 68.686 68.868 0.221 0.000 1.005 113 T HN 0.601 nan 8.240 nan 0.000 0.532 114 F N 3.940 123.754 119.950 -0.227 0.000 2.572 114 F HA 0.335 4.863 4.527 0.000 0.000 0.370 114 F C -2.338 173.078 175.800 -0.640 0.000 1.103 114 F CA -2.482 55.117 58.000 -0.668 0.000 1.286 114 F CB 0.392 38.913 39.000 -0.799 0.000 1.105 114 F HN -0.048 nan 8.300 nan 0.000 0.583 115 P HA 0.103 nan 4.420 nan 0.000 0.260 115 P C 0.498 177.786 177.300 -0.020 0.000 1.172 115 P CA 1.868 64.747 63.100 -0.368 0.000 0.760 115 P CB 0.321 31.747 31.700 -0.457 0.000 0.773 116 G N 2.370 111.187 108.800 0.028 0.000 2.363 116 G HA2 -0.362 3.599 3.960 0.000 0.000 0.238 116 G HA3 -0.362 3.599 3.960 0.000 0.000 0.238 116 G C 1.244 176.259 174.900 0.193 0.000 1.062 116 G CA 0.348 45.517 45.100 0.115 0.000 0.629 116 G HN 0.661 nan 8.290 nan 0.000 0.514 117 H N 1.317 120.419 119.070 0.053 0.000 2.387 117 H HA -0.082 4.474 4.556 0.001 0.000 0.299 117 H C 2.985 178.288 175.328 -0.041 0.000 1.090 117 H CA 1.646 57.696 56.048 0.003 0.000 1.332 117 H CB 0.019 29.811 29.762 0.050 0.000 1.386 117 H HN 0.674 nan 8.280 nan 0.000 0.516 118 S N 0.837 116.605 115.700 0.113 0.000 2.465 118 S HA -0.098 4.372 4.470 0.000 0.000 0.241 118 S C 2.278 176.868 174.600 -0.017 0.000 1.000 118 S CA 0.600 58.828 58.200 0.046 0.000 0.964 118 S CB -0.182 63.017 63.200 -0.003 0.000 0.763 118 S HN 0.445 nan 8.310 nan 0.000 0.512 119 A N 1.626 124.436 122.820 -0.016 0.000 1.933 119 A HA 0.199 4.519 4.320 0.000 0.000 0.218 119 A C 2.203 179.760 177.584 -0.044 0.000 1.175 119 A CA 1.333 53.350 52.037 -0.034 0.000 0.628 119 A CB -0.448 18.538 19.000 -0.022 0.000 0.814 119 A HN 0.578 nan 8.150 nan 0.000 0.444 120 L N -2.250 118.936 121.223 -0.061 0.000 2.609 120 L HA 0.279 4.619 4.340 0.000 0.000 0.230 120 L C 0.615 177.434 176.870 -0.084 0.000 1.064 120 L CA 0.010 54.806 54.840 -0.074 0.000 0.873 120 L CB 0.031 42.032 42.059 -0.096 0.000 1.139 120 L HN 0.252 nan 8.230 nan 0.000 0.490 121 M N 2.451 121.968 119.600 -0.137 0.000 2.852 121 M HA 0.234 4.714 4.480 0.000 0.000 0.321 121 M C -0.776 175.575 176.300 0.085 0.000 1.337 121 M CA 0.273 55.444 55.300 -0.216 0.000 1.406 121 M CB 0.009 32.221 32.600 -0.647 0.000 1.152 121 M HN 0.072 nan 8.290 nan 0.000 0.508 122 K N 0.263 120.735 120.400 0.121 0.000 2.575 122 K HA 0.947 5.268 4.320 0.000 0.000 0.279 122 K C -0.844 175.509 176.600 -0.412 0.000 0.969 122 K CA -1.223 55.029 56.287 -0.059 0.000 0.868 122 K CB 1.804 34.266 32.500 -0.064 0.000 1.457 122 K HN 0.384 nan 8.250 nan 0.000 0.426 123 G N 0.039 108.235 108.800 -1.006 0.000 2.559 123 G HA2 0.518 4.478 3.960 0.000 0.000 0.291 123 G HA3 0.518 4.478 3.960 0.000 0.000 0.291 123 G C -1.415 173.075 174.900 -0.683 0.000 1.424 123 G CA -0.614 43.916 45.100 -0.950 0.000 0.786 123 G HN 0.796 nan 8.290 nan 0.000 0.485 124 T N -1.460 112.995 114.554 -0.166 0.000 2.875 124 T HA 0.679 5.029 4.350 0.000 0.000 0.284 124 T C -0.265 174.597 174.700 0.270 0.000 0.995 124 T CA -0.562 61.560 62.100 0.037 0.000 1.060 124 T CB 1.765 70.657 68.868 0.040 0.000 0.967 124 T HN 0.792 nan 8.240 nan 0.000 0.476 125 L N 2.487 123.895 121.223 0.309 0.000 2.329 125 L HA 0.776 5.117 4.340 0.000 0.000 0.279 125 L C -0.264 176.763 176.870 0.261 0.000 1.014 125 L CA -0.259 54.773 54.840 0.321 0.000 0.814 125 L CB 2.112 44.370 42.059 0.331 0.000 1.257 125 L HN 1.008 nan 8.230 nan 0.000 0.424 126 T N 5.367 120.024 114.554 0.171 0.000 2.921 126 T HA 0.339 4.689 4.350 0.000 0.000 0.297 126 T C -1.451 173.306 174.700 0.094 0.000 1.013 126 T CA -0.667 61.525 62.100 0.154 0.000 0.990 126 T CB 1.165 70.093 68.868 0.099 0.000 1.023 126 T HN 0.558 nan 8.240 nan 0.000 0.447 127 L N 5.425 126.723 121.223 0.126 0.000 2.261 127 L HA 0.592 4.932 4.340 0.000 0.000 0.289 127 L C -0.354 176.548 176.870 0.053 0.000 1.059 127 L CA -0.092 54.791 54.840 0.071 0.000 0.816 127 L CB 0.300 42.430 42.059 0.120 0.000 1.191 127 L HN 0.827 nan 8.230 nan 0.000 0.431 128 K N 0.000 120.415 120.400 0.025 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.301 56.287 0.024 0.000 0.838 128 K CB 0.000 32.513 32.500 0.021 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543