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 3nok_1_A DATA FIRST_RESID 23 DATA SEQUENCE VQEPVRRVAH IIREYPHATN AFTQGLVFHQ GHFFESTGHQ GTLRQLSLES DATA SEQUENCE AQPVWMERLG NIFAEGLASD GERLYQLTWT EGLLFTWSGM PPQRERTTRY DATA SEQUENCE SGEGWGLcYW NGKLVRSDGG TMLTFHEPDG FALVGAVQVK LRGQPVELIN DATA SEQUENCE ELEcANGVIY ANIWHSSDVL EIDPATGTVV GVIDASALTR AVAGQVTNPE DATA SEQUENCE AVLNGIAVEP GSGRIFMTGK LWPRLFEVRL DVVD 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 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.091 176.094 -0.005 0.000 1.182 23 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 23 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 24 Q N 2.487 122.284 119.800 -0.005 0.000 2.605 24 Q HA 0.618 5.024 4.340 0.110 0.000 0.296 24 Q C -0.558 175.440 176.000 -0.003 0.000 1.056 24 Q CA -0.906 54.895 55.803 -0.003 0.000 0.778 24 Q CB 1.318 30.054 28.738 -0.002 0.000 1.497 24 Q HN 0.496 nan 8.270 nan 0.000 0.443 25 E N 1.944 122.144 120.200 -0.001 0.000 2.558 25 E HA 0.151 4.567 4.350 0.110 0.000 0.255 25 E C -2.029 174.571 176.600 0.000 0.000 0.968 25 E CA -1.075 55.326 56.400 0.001 0.000 0.939 25 E CB -0.153 29.549 29.700 0.003 0.000 0.921 25 E HN 0.345 nan 8.360 nan 0.000 0.477 26 P HA -0.110 nan 4.420 nan 0.000 0.264 26 P C -0.463 176.840 177.300 0.006 0.000 1.173 26 P CA 0.088 63.188 63.100 0.001 0.000 0.761 26 P CB 0.403 32.105 31.700 0.003 0.000 0.794 27 V N 4.784 124.702 119.914 0.007 0.000 2.637 27 V HA 0.060 4.246 4.120 0.110 0.000 0.296 27 V C 1.039 177.146 176.094 0.020 0.000 1.046 27 V CA 0.282 62.590 62.300 0.013 0.000 1.066 27 V CB 0.041 31.873 31.823 0.015 0.000 0.968 27 V HN 0.452 nan 8.190 nan 0.000 0.483 28 R N 4.960 125.473 120.500 0.021 0.000 2.294 28 R HA 0.677 5.083 4.340 0.110 0.000 0.319 28 R C -0.355 175.963 176.300 0.030 0.000 0.984 28 R CA -0.527 55.589 56.100 0.026 0.000 0.861 28 R CB 1.412 31.724 30.300 0.020 0.000 1.104 28 R HN 0.681 nan 8.270 nan 0.000 0.451 29 R N 1.282 121.805 120.500 0.039 0.000 2.867 29 R HA 0.605 5.012 4.340 0.110 0.000 0.268 29 R C -1.129 175.196 176.300 0.041 0.000 1.014 29 R CA -1.110 55.015 56.100 0.042 0.000 0.946 29 R CB 2.101 32.436 30.300 0.057 0.000 1.208 29 R HN 0.194 nan 8.270 nan 0.000 0.477 30 V N 1.095 121.033 119.914 0.039 0.000 2.531 30 V HA 0.455 4.642 4.120 0.110 0.000 0.301 30 V C -0.305 175.818 176.094 0.050 0.000 1.034 30 V CA -0.964 61.360 62.300 0.040 0.000 0.865 30 V CB 1.738 33.583 31.823 0.036 0.000 0.995 30 V HN 0.934 nan 8.190 nan 0.000 0.424 31 A N 3.105 125.949 122.820 0.041 0.000 2.404 31 A HA 0.468 4.855 4.320 0.110 0.000 0.273 31 A C -0.276 177.335 177.584 0.044 0.000 1.144 31 A CA 0.093 52.153 52.037 0.038 0.000 0.806 31 A CB -0.439 18.570 19.000 0.015 0.000 1.080 31 A HN 1.052 nan 8.150 nan 0.000 0.509 32 H N 2.767 121.818 119.070 -0.032 0.000 2.488 32 H HA 0.517 5.139 4.556 0.110 0.000 0.322 32 H C -0.345 174.961 175.328 -0.036 0.000 1.078 32 H CA -0.703 55.323 56.048 -0.036 0.000 1.260 32 H CB 0.479 30.226 29.762 -0.024 0.000 1.425 32 H HN 0.564 nan 8.280 nan 0.000 0.471 33 I N 6.989 127.298 120.570 -0.435 0.000 2.517 33 I HA -0.101 4.135 4.170 0.110 0.000 0.285 33 I C 0.530 176.455 176.117 -0.320 0.000 1.106 33 I CA -0.034 61.099 61.300 -0.279 0.000 1.402 33 I CB 0.597 38.450 38.000 -0.245 0.000 1.399 33 I HN 0.733 nan 8.210 nan 0.000 0.535 34 I N 5.298 125.821 120.570 -0.078 0.000 2.927 34 I HA 0.181 4.418 4.170 0.110 0.000 0.268 34 I C 0.972 177.089 176.117 0.002 0.000 1.153 34 I CA 0.938 62.240 61.300 0.002 0.000 1.459 34 I CB -0.384 37.643 38.000 0.046 0.000 1.149 34 I HN 0.618 nan 8.210 nan 0.000 0.443 35 R N 0.382 120.894 120.500 0.020 0.000 2.664 35 R HA 0.250 4.656 4.340 0.110 0.000 0.260 35 R C -1.077 175.144 176.300 -0.132 0.000 1.062 35 R CA -0.534 55.511 56.100 -0.092 0.000 0.902 35 R CB 2.478 32.707 30.300 -0.117 0.000 1.258 35 R HN 0.121 nan 8.270 nan 0.000 0.465 36 E N 2.261 122.264 120.200 -0.329 0.000 2.227 36 E HA 0.508 4.925 4.350 0.110 0.000 0.268 36 E C -1.362 174.848 176.600 -0.650 0.000 0.907 36 E CA -0.680 55.510 56.400 -0.350 0.000 0.786 36 E CB 1.877 31.487 29.700 -0.150 0.000 1.191 36 E HN 0.378 nan 8.360 nan 0.000 0.411 37 Y N 0.233 120.492 120.300 -0.068 0.000 2.545 37 Y HA 0.396 5.012 4.550 0.111 0.000 0.348 37 Y C -2.364 173.510 175.900 -0.044 0.000 1.002 37 Y CA -2.780 55.318 58.100 -0.004 0.000 1.039 37 Y CB 1.894 40.400 38.460 0.077 0.000 1.271 37 Y HN 0.465 nan 8.280 nan 0.000 0.467 38 P HA 0.070 nan 4.420 nan 0.000 0.268 38 P C -0.993 176.377 177.300 0.117 0.000 1.205 38 P CA 0.543 63.685 63.100 0.069 0.000 0.771 38 P CB 1.003 32.728 31.700 0.041 0.000 0.858 39 H N 1.099 120.157 119.070 -0.020 0.000 2.894 39 H HA 0.658 5.280 4.556 0.109 0.000 0.368 39 H C -1.116 174.190 175.328 -0.037 0.000 1.181 39 H CA -0.889 55.141 56.048 -0.030 0.000 1.146 39 H CB 1.716 31.479 29.762 0.001 0.000 1.839 39 H HN 0.443 nan 8.280 nan 0.000 0.557 40 A N 1.207 123.626 122.820 -0.668 0.000 2.328 40 A HA 0.276 4.662 4.320 0.110 0.000 0.284 40 A C 1.100 178.518 177.584 -0.277 0.000 1.160 40 A CA 0.091 51.894 52.037 -0.389 0.000 0.818 40 A CB -0.160 18.610 19.000 -0.383 0.000 1.087 40 A HN 0.915 nan 8.150 nan 0.000 0.504 41 T N -0.634 113.842 114.554 -0.129 0.000 3.160 41 T HA -0.060 4.356 4.350 0.110 0.000 0.257 41 T C 0.566 175.174 174.700 -0.152 0.000 1.147 41 T CA 0.943 62.996 62.100 -0.078 0.000 1.064 41 T CB -0.536 68.305 68.868 -0.045 0.000 0.949 41 T HN 0.731 nan 8.240 nan 0.000 0.526 42 N N 0.839 119.426 118.700 -0.190 0.000 2.235 42 N HA 0.341 5.148 4.740 0.110 0.000 0.231 42 N C -0.229 175.144 175.510 -0.229 0.000 1.177 42 N CA -0.485 52.439 53.050 -0.211 0.000 0.874 42 N CB 0.343 38.748 38.487 -0.137 0.000 1.097 42 N HN 0.419 nan 8.380 nan 0.000 0.518 43 A N 0.663 123.335 122.820 -0.247 0.000 2.273 43 A HA 0.525 4.911 4.320 0.110 0.000 0.320 43 A C -0.986 176.541 177.584 -0.094 0.000 1.358 43 A CA -0.629 51.310 52.037 -0.164 0.000 0.910 43 A CB -0.390 18.461 19.000 -0.249 0.000 1.159 43 A HN 0.208 nan 8.150 nan 0.000 0.526 44 F N 2.641 122.583 119.950 -0.014 0.000 2.651 44 F HA 0.118 4.711 4.527 0.111 0.000 0.347 44 F C 1.087 176.867 175.800 -0.034 0.000 1.284 44 F CA 0.497 58.495 58.000 -0.004 0.000 1.175 44 F CB 0.114 39.103 39.000 -0.019 0.000 1.542 44 F HN 0.487 nan 8.300 nan 0.000 0.661 45 T N 2.938 117.559 114.554 0.111 0.000 2.792 45 T HA -0.040 4.376 4.350 0.110 0.000 0.286 45 T C 0.950 175.660 174.700 0.017 0.000 0.970 45 T CA 0.435 62.557 62.100 0.036 0.000 1.187 45 T CB 0.213 69.054 68.868 -0.045 0.000 0.915 45 T HN 0.629 nan 8.240 nan 0.000 0.529 46 Q N 1.162 120.969 119.800 0.013 0.000 2.140 46 Q HA 0.333 4.739 4.340 0.110 0.000 0.227 46 Q C 0.735 176.748 176.000 0.021 0.000 0.798 46 Q CA -0.466 55.336 55.803 -0.001 0.000 0.987 46 Q CB 1.477 30.210 28.738 -0.007 0.000 1.161 46 Q HN 0.793 nan 8.270 nan 0.000 0.480 47 G N 0.808 109.622 108.800 0.022 0.000 2.732 47 G HA2 0.608 4.634 3.960 0.110 0.000 0.296 47 G HA3 0.608 4.634 3.960 0.110 0.000 0.296 47 G C -2.333 172.578 174.900 0.019 0.000 1.448 47 G CA -0.418 44.707 45.100 0.042 0.000 0.911 47 G HN -0.031 nan 8.290 nan 0.000 0.528 48 L N 1.367 122.620 121.223 0.050 0.000 2.614 48 L HA 0.816 5.223 4.340 0.110 0.000 0.264 48 L C -1.301 175.651 176.870 0.136 0.000 0.940 48 L CA -0.566 54.295 54.840 0.036 0.000 0.903 48 L CB 1.825 43.905 42.059 0.034 0.000 1.306 48 L HN 0.873 nan 8.230 nan 0.000 0.410 49 V N 4.406 124.409 119.914 0.148 0.000 3.204 49 V HA 0.563 4.749 4.120 0.110 0.000 0.298 49 V C -1.280 174.951 176.094 0.230 0.000 1.328 49 V CA -0.552 61.890 62.300 0.236 0.000 1.035 49 V CB 2.373 34.325 31.823 0.216 0.000 1.095 49 V HN 0.512 nan 8.190 nan 0.000 0.442 50 F N 3.574 123.714 119.950 0.316 0.000 2.379 50 F HA 0.719 5.313 4.527 0.112 0.000 0.332 50 F C 0.049 176.053 175.800 0.340 0.000 1.096 50 F CA 0.182 58.357 58.000 0.292 0.000 1.105 50 F CB 1.277 40.333 39.000 0.093 0.000 1.189 50 F HN 0.699 nan 8.300 nan 0.000 0.515 51 H N 1.452 120.771 119.070 0.414 0.000 3.128 51 H HA 0.198 4.823 4.556 0.117 0.000 0.336 51 H C -0.873 174.600 175.328 0.241 0.000 1.026 51 H CA -0.879 55.314 56.048 0.241 0.000 1.376 51 H CB 0.790 30.582 29.762 0.050 0.000 1.882 51 H HN 0.653 nan 8.280 nan 0.000 0.479 52 Q N 3.783 123.421 119.800 -0.270 0.000 2.416 52 Q HA -0.260 4.146 4.340 0.110 0.000 0.319 52 Q C 0.888 176.780 176.000 -0.180 0.000 1.318 52 Q CA 1.322 56.980 55.803 -0.242 0.000 0.915 52 Q CB -1.472 27.050 28.738 -0.361 0.000 1.184 52 Q HN 1.283 nan 8.270 nan 0.000 0.444 53 G N -1.297 107.414 108.800 -0.149 0.000 2.175 53 G HA2 -0.251 3.775 3.960 0.110 0.000 0.244 53 G HA3 -0.251 3.775 3.960 0.110 0.000 0.244 53 G C -0.083 174.595 174.900 -0.370 0.000 0.982 53 G CA 0.266 45.187 45.100 -0.298 0.000 0.641 53 G HN 0.560 nan 8.290 nan 0.000 0.527 54 H N -1.375 117.815 119.070 0.200 0.000 2.855 54 H HA 0.694 5.316 4.556 0.110 0.000 0.363 54 H C -1.162 174.262 175.328 0.159 0.000 1.185 54 H CA -1.045 55.071 56.048 0.113 0.000 1.174 54 H CB 1.592 31.333 29.762 -0.036 0.000 1.857 54 H HN 0.088 nan 8.280 nan 0.000 0.565 55 F N 1.895 121.688 119.950 -0.261 0.000 2.427 55 F HA 0.419 5.013 4.527 0.111 0.000 0.348 55 F C -1.580 173.856 175.800 -0.608 0.000 1.125 55 F CA -1.540 56.095 58.000 -0.608 0.000 0.989 55 F CB -0.005 38.584 39.000 -0.684 0.000 1.165 55 F HN 0.272 nan 8.300 nan 0.000 0.442 56 F N 3.586 123.420 119.950 -0.192 0.000 2.522 56 F HA 0.488 5.086 4.527 0.117 0.000 0.324 56 F C -0.219 175.382 175.800 -0.331 0.000 1.077 56 F CA -0.718 57.134 58.000 -0.246 0.000 0.944 56 F CB 1.991 40.895 39.000 -0.161 0.000 1.175 56 F HN 0.431 nan 8.300 nan 0.000 0.468 57 E N 1.080 121.218 120.200 -0.104 0.000 2.272 57 E HA 0.427 4.843 4.350 0.110 0.000 0.269 57 E C -1.603 174.965 176.600 -0.053 0.000 0.877 57 E CA -0.562 55.757 56.400 -0.135 0.000 0.755 57 E CB 1.954 31.525 29.700 -0.215 0.000 1.192 57 E HN 0.510 nan 8.360 nan 0.000 0.422 58 S N 2.559 118.243 115.700 -0.027 0.000 2.489 58 S HA 0.561 5.097 4.470 0.110 0.000 0.291 58 S C -0.645 173.956 174.600 0.000 0.000 1.151 58 S CA -0.272 57.927 58.200 -0.001 0.000 1.082 58 S CB 1.095 64.319 63.200 0.039 0.000 1.019 58 S HN 0.553 nan 8.310 nan 0.000 0.492 59 T N 1.471 116.019 114.554 -0.009 0.000 2.907 59 T HA 0.826 5.242 4.350 0.110 0.000 0.292 59 T C 0.183 174.824 174.700 -0.099 0.000 1.043 59 T CA -0.675 61.413 62.100 -0.021 0.000 1.003 59 T CB 1.389 70.250 68.868 -0.013 0.000 1.084 59 T HN 0.755 nan 8.240 nan 0.000 0.483 60 G N -0.478 108.175 108.800 -0.247 0.000 2.537 60 G HA2 0.531 4.557 3.960 0.110 0.000 0.323 60 G HA3 0.531 4.557 3.960 0.110 0.000 0.323 60 G C -0.410 174.095 174.900 -0.659 0.000 1.207 60 G CA -0.837 43.807 45.100 -0.761 0.000 0.976 60 G HN 1.236 nan 8.290 nan 0.000 0.487 61 H N -0.965 117.571 119.070 -0.891 0.000 2.592 61 H HA -0.132 4.489 4.556 0.108 0.000 0.323 61 H C 0.173 175.466 175.328 -0.057 0.000 1.117 61 H CA 0.745 56.545 56.048 -0.414 0.000 1.120 61 H CB -0.877 28.537 29.762 -0.581 0.000 1.561 61 H HN 0.350 nan 8.280 nan 0.000 0.409 62 Q N -0.080 119.649 119.800 -0.118 0.000 2.204 62 Q HA 0.542 4.948 4.340 0.110 0.000 0.254 62 Q C 1.069 176.995 176.000 -0.123 0.000 0.981 62 Q CA -0.163 55.562 55.803 -0.131 0.000 0.897 62 Q CB 1.163 29.838 28.738 -0.105 0.000 1.273 62 Q HN 0.592 nan 8.270 nan 0.000 0.464 63 G N 0.773 109.515 108.800 -0.096 0.000 2.365 63 G HA2 0.383 4.409 3.960 0.110 0.000 0.249 63 G HA3 0.383 4.409 3.960 0.110 0.000 0.249 63 G C -0.207 174.675 174.900 -0.030 0.000 1.288 63 G CA 0.207 45.277 45.100 -0.050 0.000 0.887 63 G HN 0.591 nan 8.290 nan 0.000 0.524 64 T N -0.790 113.751 114.554 -0.021 0.000 2.821 64 T HA 0.576 4.992 4.350 0.110 0.000 0.306 64 T C -1.221 173.465 174.700 -0.023 0.000 1.313 64 T CA -0.908 61.166 62.100 -0.044 0.000 1.012 64 T CB 1.832 70.637 68.868 -0.105 0.000 1.298 64 T HN 0.676 nan 8.240 nan 0.000 0.502 65 L N 1.860 123.039 121.223 -0.073 0.000 2.333 65 L HA 0.811 5.218 4.340 0.110 0.000 0.280 65 L C -0.217 176.622 176.870 -0.051 0.000 1.004 65 L CA -0.557 54.215 54.840 -0.114 0.000 0.820 65 L CB 1.394 43.200 42.059 -0.422 0.000 1.247 65 L HN 1.006 nan 8.230 nan 0.000 0.416 66 R N 3.472 123.988 120.500 0.026 0.000 2.744 66 R HA 0.566 4.973 4.340 0.110 0.000 0.279 66 R C -1.244 175.053 176.300 -0.006 0.000 0.977 66 R CA -0.853 55.258 56.100 0.019 0.000 0.906 66 R CB 1.550 31.773 30.300 -0.128 0.000 1.197 66 R HN 0.687 nan 8.270 nan 0.000 0.463 67 Q N 3.346 123.100 119.800 -0.076 0.000 2.278 67 Q HA 0.343 4.749 4.340 0.110 0.000 0.257 67 Q C -1.024 174.749 176.000 -0.378 0.000 0.928 67 Q CA -0.673 54.773 55.803 -0.596 0.000 0.932 67 Q CB 1.278 29.623 28.738 -0.655 0.000 1.221 67 Q HN 0.598 nan 8.270 nan 0.000 0.434 68 L N 1.876 122.830 121.223 -0.448 0.000 2.379 68 L HA 0.427 4.834 4.340 0.110 0.000 0.269 68 L C 0.226 176.994 176.870 -0.171 0.000 1.084 68 L CA -0.556 54.089 54.840 -0.326 0.000 0.802 68 L CB 1.717 43.458 42.059 -0.530 0.000 1.175 68 L HN 0.551 nan 8.230 nan 0.000 0.448 69 S N 1.052 116.686 115.700 -0.109 0.000 2.541 69 S HA 0.440 4.976 4.470 0.110 0.000 0.283 69 S C 0.697 175.289 174.600 -0.013 0.000 1.196 69 S CA -0.690 57.483 58.200 -0.044 0.000 1.062 69 S CB 1.007 64.184 63.200 -0.037 0.000 1.009 69 S HN 0.570 nan 8.310 nan 0.000 0.502 70 L N 3.477 124.694 121.223 -0.009 0.000 2.591 70 L HA 0.209 4.615 4.340 0.110 0.000 0.228 70 L C 1.496 178.444 176.870 0.130 0.000 1.133 70 L CA 0.517 55.348 54.840 -0.015 0.000 0.880 70 L CB -0.178 41.698 42.059 -0.305 0.000 1.033 70 L HN 0.700 nan 8.230 nan 0.000 0.450 71 E N -1.060 119.188 120.200 0.081 0.000 2.474 71 E HA 0.078 4.494 4.350 0.110 0.000 0.194 71 E C 0.503 177.135 176.600 0.054 0.000 1.041 71 E CA -0.053 56.399 56.400 0.087 0.000 0.874 71 E CB 0.624 30.360 29.700 0.060 0.000 0.914 71 E HN 0.161 nan 8.360 nan 0.000 0.498 72 S N -1.132 114.586 115.700 0.030 0.000 2.547 72 S HA 0.534 5.070 4.470 0.110 0.000 0.270 72 S C -0.035 174.551 174.600 -0.023 0.000 1.150 72 S CA -0.218 57.983 58.200 0.001 0.000 0.850 72 S CB 1.402 64.593 63.200 -0.015 0.000 1.118 72 S HN 0.023 nan 8.310 nan 0.000 0.461 73 A N 2.092 124.887 122.820 -0.042 0.000 2.066 73 A HA 0.132 4.518 4.320 0.110 0.000 0.218 73 A C 1.100 178.608 177.584 -0.127 0.000 1.157 73 A CA 0.691 52.673 52.037 -0.091 0.000 0.670 73 A CB -0.490 18.451 19.000 -0.099 0.000 0.804 73 A HN 0.791 nan 8.150 nan 0.000 0.453 74 Q N 1.097 120.839 119.800 -0.096 0.000 2.281 74 Q HA 0.209 4.615 4.340 0.110 0.000 0.267 74 Q C -2.468 173.468 176.000 -0.107 0.000 1.053 74 Q CA -2.063 53.679 55.803 -0.102 0.000 0.905 74 Q CB 0.523 29.216 28.738 -0.074 0.000 1.195 74 Q HN 0.172 nan 8.270 nan 0.000 0.398 75 P HA -0.105 nan 4.420 nan 0.000 0.267 75 P C 0.557 177.804 177.300 -0.087 0.000 1.200 75 P CA -0.016 63.005 63.100 -0.132 0.000 0.772 75 P CB 0.698 32.308 31.700 -0.150 0.000 0.855 76 V N -0.725 119.144 119.914 -0.074 0.000 2.809 76 V HA 0.079 4.265 4.120 0.110 0.000 0.256 76 V C 0.214 176.352 176.094 0.073 0.000 1.080 76 V CA 0.641 62.925 62.300 -0.028 0.000 1.102 76 V CB -1.107 30.681 31.823 -0.059 0.000 0.705 76 V HN 0.579 nan 8.190 nan 0.000 0.475 77 W N -0.253 120.941 121.300 -0.177 0.000 3.479 77 W HA 0.688 5.407 4.660 0.099 0.000 0.304 77 W C -1.284 175.156 176.519 -0.131 0.000 1.243 77 W CA -1.046 56.217 57.345 -0.136 0.000 1.202 77 W CB 1.670 31.047 29.460 -0.137 0.000 1.346 77 W HN 0.096 nan 8.180 nan 0.000 0.539 78 M N 5.082 124.158 119.600 -0.873 0.000 2.322 78 M HA 0.378 4.924 4.480 0.110 0.000 0.286 78 M C -1.850 173.720 176.300 -1.217 0.000 1.111 78 M CA -0.459 54.311 55.300 -0.883 0.000 0.941 78 M CB 2.175 34.525 32.600 -0.417 0.000 1.671 78 M HN 0.576 nan 8.290 nan 0.000 0.470 79 E N 3.853 123.399 120.200 -1.089 0.000 2.151 79 E HA 0.436 4.852 4.350 0.110 0.000 0.275 79 E C -1.135 175.322 176.600 -0.238 0.000 0.936 79 E CA -0.589 55.488 56.400 -0.539 0.000 0.777 79 E CB 1.393 30.964 29.700 -0.215 0.000 1.108 79 E HN 0.667 nan 8.360 nan 0.000 0.401 80 R N 4.091 124.480 120.500 -0.184 0.000 2.390 80 R HA 0.267 4.674 4.340 0.110 0.000 0.291 80 R C 0.337 176.597 176.300 -0.067 0.000 1.070 80 R CA -0.136 55.894 56.100 -0.117 0.000 1.014 80 R CB 0.737 30.967 30.300 -0.116 0.000 1.007 80 R HN 0.635 nan 8.270 nan 0.000 0.466 81 L N 2.421 123.622 121.223 -0.037 0.000 2.857 81 L HA 0.214 4.620 4.340 0.110 0.000 0.249 81 L C 1.215 178.082 176.870 -0.005 0.000 1.172 81 L CA -0.004 54.822 54.840 -0.023 0.000 0.980 81 L CB 0.220 42.301 42.059 0.037 0.000 1.299 81 L HN 1.083 nan 8.230 nan 0.000 0.535 82 G N 1.494 110.281 108.800 -0.021 0.000 2.574 82 G HA2 -0.434 3.593 3.960 0.110 0.000 0.286 82 G HA3 -0.434 3.593 3.960 0.110 0.000 0.286 82 G C 0.618 175.526 174.900 0.013 0.000 1.212 82 G CA 0.605 45.699 45.100 -0.010 0.000 0.979 82 G HN 0.360 nan 8.290 nan 0.000 0.557 83 N N 0.738 119.461 118.700 0.038 0.000 2.521 83 N HA 0.115 4.921 4.740 0.110 0.000 0.188 83 N C 1.060 176.642 175.510 0.121 0.000 1.146 83 N CA 0.229 53.322 53.050 0.072 0.000 0.893 83 N CB -0.344 38.186 38.487 0.072 0.000 0.975 83 N HN 0.545 nan 8.380 nan 0.000 0.451 84 I N 0.969 121.613 120.570 0.123 0.000 2.618 84 I HA -0.076 4.160 4.170 0.110 0.000 0.284 84 I C -0.016 176.228 176.117 0.212 0.000 1.146 84 I CA -0.113 61.303 61.300 0.193 0.000 1.425 84 I CB 0.240 38.387 38.000 0.245 0.000 1.383 84 I HN -0.022 nan 8.210 nan 0.000 0.562 85 F N 7.162 127.201 119.950 0.148 0.000 2.499 85 F HA 0.427 5.015 4.527 0.102 0.000 0.353 85 F C 0.800 176.702 175.800 0.170 0.000 1.196 85 F CA -0.660 57.440 58.000 0.167 0.000 1.244 85 F CB -0.087 39.058 39.000 0.241 0.000 1.577 85 F HN 0.489 nan 8.300 nan 0.000 0.614 86 A N 3.744 126.687 122.820 0.206 0.000 2.386 86 A HA 0.483 4.870 4.320 0.110 0.000 0.248 86 A C 0.432 178.136 177.584 0.200 0.000 1.082 86 A CA -0.109 52.072 52.037 0.241 0.000 0.789 86 A CB 0.526 19.667 19.000 0.236 0.000 1.025 86 A HN 0.671 nan 8.150 nan 0.000 0.490 87 E N 0.378 120.695 120.200 0.195 0.000 4.039 87 E HA 0.384 4.800 4.350 0.110 0.000 0.144 87 E C 0.833 177.502 176.600 0.114 0.000 1.036 87 E CA 0.043 56.526 56.400 0.138 0.000 0.882 87 E CB -0.220 29.575 29.700 0.158 0.000 1.874 87 E HN 0.814 nan 8.360 nan 0.000 0.392 88 G N 0.834 109.703 108.800 0.115 0.000 2.664 88 G HA2 0.364 4.391 3.960 0.110 0.000 0.242 88 G HA3 0.364 4.391 3.960 0.110 0.000 0.242 88 G C -0.856 174.114 174.900 0.116 0.000 1.225 88 G CA 0.056 45.222 45.100 0.110 0.000 0.849 88 G HN 0.083 nan 8.290 nan 0.000 0.581 89 L N 0.732 122.024 121.223 0.114 0.000 2.476 89 L HA 0.746 5.152 4.340 0.110 0.000 0.269 89 L C -0.123 176.830 176.870 0.138 0.000 0.965 89 L CA -0.473 54.432 54.840 0.108 0.000 0.845 89 L CB 1.630 43.721 42.059 0.053 0.000 1.259 89 L HN 0.881 nan 8.230 nan 0.000 0.403 90 A N 2.831 125.763 122.820 0.187 0.000 2.384 90 A HA 0.917 5.303 4.320 0.110 0.000 0.312 90 A C -1.008 176.722 177.584 0.243 0.000 1.113 90 A CA -0.411 51.775 52.037 0.249 0.000 0.779 90 A CB 1.866 21.048 19.000 0.303 0.000 1.307 90 A HN 0.710 nan 8.150 nan 0.000 0.436 91 S N -0.394 115.452 115.700 0.243 0.000 2.521 91 S HA 0.509 5.045 4.470 0.110 0.000 0.295 91 S C -0.665 174.014 174.600 0.132 0.000 1.098 91 S CA -0.185 58.129 58.200 0.189 0.000 0.999 91 S CB 1.270 64.640 63.200 0.284 0.000 1.034 91 S HN 0.741 nan 8.310 nan 0.000 0.483 92 D N 2.255 122.644 120.400 -0.019 0.000 2.402 92 D HA 0.306 5.012 4.640 0.110 0.000 0.216 92 D C 1.287 177.534 176.300 -0.088 0.000 1.128 92 D CA 0.488 54.233 54.000 -0.426 0.000 0.833 92 D CB -0.034 40.176 40.800 -0.984 0.000 0.971 92 D HN 0.953 nan 8.370 nan 0.000 0.503 93 G N 0.626 109.468 108.800 0.070 0.000 2.279 93 G HA2 -0.349 3.677 3.960 0.110 0.000 0.223 93 G HA3 -0.349 3.677 3.960 0.110 0.000 0.223 93 G C 0.890 175.776 174.900 -0.024 0.000 1.015 93 G CA 0.316 45.432 45.100 0.027 0.000 0.621 93 G HN 0.446 nan 8.290 nan 0.000 0.506 94 E N -0.180 120.052 120.200 0.053 0.000 2.290 94 E HA 0.263 4.679 4.350 0.110 0.000 0.199 94 E C 1.117 177.794 176.600 0.128 0.000 0.912 94 E CA -0.125 56.304 56.400 0.048 0.000 0.924 94 E CB 0.546 30.259 29.700 0.022 0.000 0.901 94 E HN 0.496 nan 8.360 nan 0.000 0.487 95 R N 0.187 120.726 120.500 0.065 0.000 2.807 95 R HA 0.513 4.919 4.340 0.110 0.000 0.276 95 R C -1.020 175.000 176.300 -0.467 0.000 0.979 95 R CA -0.720 55.253 56.100 -0.212 0.000 0.928 95 R CB 1.921 31.949 30.300 -0.452 0.000 1.191 95 R HN -0.024 nan 8.270 nan 0.000 0.471 96 L N 2.121 122.957 121.223 -0.646 0.000 2.322 96 L HA 0.491 4.898 4.340 0.110 0.000 0.279 96 L C -1.106 175.507 176.870 -0.429 0.000 1.036 96 L CA -0.642 53.846 54.840 -0.586 0.000 0.807 96 L CB 0.843 42.468 42.059 -0.723 0.000 1.226 96 L HN 0.490 nan 8.230 nan 0.000 0.433 97 Y N 1.512 121.834 120.300 0.036 0.000 2.391 97 Y HA 0.473 5.081 4.550 0.097 0.000 0.341 97 Y C -0.223 175.746 175.900 0.114 0.000 0.965 97 Y CA -0.629 57.537 58.100 0.111 0.000 1.067 97 Y CB 1.843 40.352 38.460 0.081 0.000 1.199 97 Y HN 0.438 nan 8.280 nan 0.000 0.450 98 Q N 4.007 123.993 119.800 0.310 0.000 2.292 98 Q HA 0.540 4.947 4.340 0.110 0.000 0.270 98 Q C -1.612 174.487 176.000 0.164 0.000 1.024 98 Q CA -0.521 55.449 55.803 0.278 0.000 0.768 98 Q CB 1.469 30.509 28.738 0.503 0.000 1.250 98 Q HN 0.795 nan 8.270 nan 0.000 0.447 99 L N 1.703 122.991 121.223 0.108 0.000 2.479 99 L HA 0.560 4.966 4.340 0.110 0.000 0.249 99 L C 0.488 177.457 176.870 0.165 0.000 1.178 99 L CA -0.319 54.575 54.840 0.089 0.000 0.811 99 L CB 1.099 43.215 42.059 0.095 0.000 1.187 99 L HN 0.753 nan 8.230 nan 0.000 0.480 100 T N -4.474 110.207 114.554 0.213 0.000 2.901 100 T HA 0.197 4.613 4.350 0.110 0.000 0.293 100 T C 0.097 174.991 174.700 0.324 0.000 1.084 100 T CA -0.763 61.475 62.100 0.231 0.000 1.008 100 T CB 1.681 70.602 68.868 0.088 0.000 1.170 100 T HN 0.663 nan 8.240 nan 0.000 0.509 101 W N 2.092 123.453 121.300 0.101 0.000 2.376 101 W HA 0.003 4.725 4.660 0.103 0.000 0.324 101 W C 2.057 178.568 176.519 -0.014 0.000 1.191 101 W CA 2.812 60.144 57.345 -0.022 0.000 1.282 101 W CB -0.994 28.285 29.460 -0.303 0.000 1.185 101 W HN 0.838 nan 8.180 nan 0.000 0.458 102 T N -2.451 111.952 114.554 -0.251 0.000 3.044 102 T HA 0.171 4.588 4.350 0.110 0.000 0.260 102 T C 1.009 175.567 174.700 -0.237 0.000 1.019 102 T CA 0.399 62.272 62.100 -0.379 0.000 0.921 102 T CB 0.145 68.604 68.868 -0.682 0.000 1.053 102 T HN -0.010 nan 8.240 nan 0.000 0.533 103 E N 2.037 122.139 120.200 -0.163 0.000 2.268 103 E HA 0.268 4.684 4.350 0.110 0.000 0.195 103 E C 1.773 178.195 176.600 -0.296 0.000 0.995 103 E CA 0.908 57.204 56.400 -0.174 0.000 0.836 103 E CB -0.750 28.895 29.700 -0.092 0.000 0.763 103 E HN 0.651 nan 8.360 nan 0.000 0.491 104 G N 0.403 108.929 108.800 -0.457 0.000 2.179 104 G HA2 -0.302 3.724 3.960 0.110 0.000 0.257 104 G HA3 -0.302 3.724 3.960 0.110 0.000 0.257 104 G C -0.161 174.138 174.900 -1.000 0.000 1.010 104 G CA 0.306 44.836 45.100 -0.951 0.000 0.736 104 G HN 0.187 nan 8.290 nan 0.000 0.513 105 L N -0.541 120.304 121.223 -0.629 0.000 2.317 105 L HA 0.771 5.177 4.340 0.110 0.000 0.281 105 L C 0.068 176.716 176.870 -0.369 0.000 1.024 105 L CA -1.250 53.279 54.840 -0.518 0.000 0.810 105 L CB 1.761 43.460 42.059 -0.600 0.000 1.240 105 L HN 0.125 nan 8.230 nan 0.000 0.427 106 L N 3.117 124.164 121.223 -0.293 0.000 2.333 106 L HA 0.594 5.000 4.340 0.110 0.000 0.280 106 L C -1.174 175.491 176.870 -0.340 0.000 1.004 106 L CA 0.118 54.804 54.840 -0.256 0.000 0.820 106 L CB 1.089 42.960 42.059 -0.313 0.000 1.247 106 L HN 0.177 nan 8.230 nan 0.000 0.416 107 F N 2.525 122.496 119.950 0.035 0.000 2.421 107 F HA 0.606 5.088 4.527 -0.076 0.000 0.337 107 F C 0.570 176.343 175.800 -0.045 0.000 1.105 107 F CA -0.571 57.376 58.000 -0.088 0.000 1.049 107 F CB 1.940 40.841 39.000 -0.164 0.000 1.139 107 F HN 0.361 nan 8.300 nan 0.000 0.479 108 T N 2.754 117.335 114.554 0.045 0.000 2.779 108 T HA 0.378 4.794 4.350 0.110 0.000 0.280 108 T C -1.171 173.453 174.700 -0.127 0.000 0.987 108 T CA -0.477 61.606 62.100 -0.027 0.000 0.966 108 T CB 0.347 69.211 68.868 -0.007 0.000 0.933 108 T HN 0.349 nan 8.240 nan 0.000 0.442 109 W N 2.186 123.345 121.300 -0.235 0.000 2.606 109 W HA 0.661 5.435 4.660 0.191 0.000 0.332 109 W C 0.431 176.808 176.519 -0.237 0.000 1.052 109 W CA -0.600 56.625 57.345 -0.201 0.000 1.223 109 W CB 1.376 30.700 29.460 -0.228 0.000 1.383 109 W HN 0.717 nan 8.180 nan 0.000 0.524 110 S N 1.160 116.915 115.700 0.092 0.000 2.638 110 S HA 0.915 5.451 4.470 0.110 0.000 0.274 110 S C -0.067 174.558 174.600 0.041 0.000 1.157 110 S CA -0.305 57.914 58.200 0.031 0.000 0.826 110 S CB 1.333 64.534 63.200 0.001 0.000 1.139 110 S HN 1.754 nan 8.310 nan 0.000 0.474 111 G N 0.240 109.055 108.800 0.025 0.000 2.782 111 G HA2 0.068 4.094 3.960 0.110 0.000 0.228 111 G HA3 0.068 4.094 3.960 0.110 0.000 0.228 111 G C -0.690 174.199 174.900 -0.018 0.000 1.372 111 G CA -0.108 44.996 45.100 0.008 0.000 0.862 111 G HN 1.531 nan 8.290 nan 0.000 0.547 112 M N 1.526 121.103 119.600 -0.040 0.000 2.182 112 M HA 0.390 4.936 4.480 0.110 0.000 0.266 112 M C -2.157 174.079 176.300 -0.107 0.000 0.989 112 M CA -1.489 53.763 55.300 -0.081 0.000 1.003 112 M CB 1.702 34.291 32.600 -0.020 0.000 1.812 112 M HN 0.739 nan 8.290 nan 0.000 0.472 113 P HA 0.387 nan 4.420 nan 0.000 0.272 113 P C -2.960 174.166 177.300 -0.291 0.000 1.230 113 P CA -0.837 61.978 63.100 -0.474 0.000 0.788 113 P CB -0.557 30.676 31.700 -0.778 0.000 0.949 114 P HA 0.140 nan 4.420 nan 0.000 0.265 114 P C -0.535 176.970 177.300 0.341 0.000 1.193 114 P CA 0.434 63.494 63.100 -0.067 0.000 0.765 114 P CB 0.388 31.897 31.700 -0.319 0.000 0.823 115 Q N 2.075 122.090 119.800 0.358 0.000 2.375 115 Q HA 0.399 4.806 4.340 0.110 0.000 0.271 115 Q C -0.322 175.677 176.000 -0.000 0.000 1.074 115 Q CA -0.936 55.026 55.803 0.266 0.000 0.808 115 Q CB 2.514 31.311 28.738 0.098 0.000 1.327 115 Q HN 0.316 nan 8.270 nan 0.000 0.441 116 R N 1.515 121.722 120.500 -0.489 0.000 2.442 116 R HA -0.025 4.381 4.340 0.110 0.000 0.291 116 R C 0.835 176.945 176.300 -0.316 0.000 1.069 116 R CA 0.330 55.995 56.100 -0.725 0.000 1.022 116 R CB 0.386 30.038 30.300 -1.080 0.000 0.976 116 R HN 0.750 nan 8.270 nan 0.000 0.443 117 E N 2.425 122.494 120.200 -0.219 0.000 2.490 117 E HA 0.068 4.484 4.350 0.110 0.000 0.209 117 E C 0.250 176.806 176.600 -0.072 0.000 0.971 117 E CA -0.217 56.118 56.400 -0.108 0.000 0.988 117 E CB 0.860 30.524 29.700 -0.059 0.000 1.029 117 E HN 0.324 nan 8.360 nan 0.000 0.496 118 R N 0.477 120.932 120.500 -0.075 0.000 2.626 118 R HA 0.339 4.745 4.340 0.110 0.000 0.274 118 R C -1.593 174.728 176.300 0.034 0.000 1.031 118 R CA -0.419 55.677 56.100 -0.008 0.000 0.898 118 R CB 2.364 32.679 30.300 0.027 0.000 1.222 118 R HN -0.035 nan 8.270 nan 0.000 0.455 119 T N 2.191 116.777 114.554 0.053 0.000 2.807 119 T HA 0.446 4.863 4.350 0.110 0.000 0.279 119 T C -0.961 173.744 174.700 0.009 0.000 0.993 119 T CA -0.430 61.708 62.100 0.064 0.000 0.970 119 T CB 1.766 70.697 68.868 0.106 0.000 0.950 119 T HN 0.470 nan 8.240 nan 0.000 0.441 120 T N 3.729 118.260 114.554 -0.037 0.000 2.848 120 T HA 0.468 4.884 4.350 0.110 0.000 0.285 120 T C -0.256 174.430 174.700 -0.022 0.000 0.995 120 T CA -0.948 61.158 62.100 0.011 0.000 0.970 120 T CB 1.285 70.191 68.868 0.063 0.000 0.976 120 T HN 0.239 nan 8.240 nan 0.000 0.441 121 R N 2.293 122.791 120.500 -0.003 0.000 2.404 121 R HA 0.542 4.948 4.340 0.110 0.000 0.291 121 R C -0.979 175.355 176.300 0.057 0.000 1.025 121 R CA -0.477 55.574 56.100 -0.082 0.000 0.991 121 R CB 1.049 31.303 30.300 -0.076 0.000 1.053 121 R HN 0.798 nan 8.270 nan 0.000 0.479 122 Y N -2.398 117.911 120.300 0.016 0.000 2.588 122 Y HA 0.519 5.122 4.550 0.089 0.000 0.343 122 Y C -0.702 175.247 175.900 0.082 0.000 1.065 122 Y CA -1.166 57.006 58.100 0.120 0.000 1.038 122 Y CB 1.076 39.705 38.460 0.281 0.000 1.297 122 Y HN 0.294 nan 8.280 nan 0.000 0.467 123 S N 1.363 117.228 115.700 0.276 0.000 2.562 123 S HA 0.727 5.263 4.470 0.110 0.000 0.275 123 S C 0.294 175.055 174.600 0.269 0.000 1.281 123 S CA 0.184 58.479 58.200 0.160 0.000 1.045 123 S CB 0.721 64.000 63.200 0.130 0.000 0.962 123 S HN 1.590 nan 8.310 nan 0.000 0.503 124 G N 2.376 111.267 108.800 0.151 0.000 2.549 124 G HA2 -0.088 3.939 3.960 0.110 0.000 0.404 124 G HA3 -0.088 3.939 3.960 0.110 0.000 0.404 124 G C -1.256 173.784 174.900 0.233 0.000 1.292 124 G CA -0.888 44.318 45.100 0.176 0.000 0.935 124 G HN 0.622 nan 8.290 nan 0.000 0.512 125 E N -0.615 119.735 120.200 0.250 0.000 2.250 125 E HA 0.557 4.974 4.350 0.110 0.000 0.269 125 E C 0.314 177.195 176.600 0.469 0.000 1.018 125 E CA -0.271 56.344 56.400 0.359 0.000 0.873 125 E CB 1.744 31.715 29.700 0.453 0.000 1.134 125 E HN 0.931 nan 8.360 nan 0.000 0.403 126 G N 0.979 110.117 108.800 0.563 0.000 2.502 126 G HA2 0.307 4.333 3.960 0.110 0.000 0.311 126 G HA3 0.307 4.333 3.960 0.110 0.000 0.311 126 G C -0.980 174.232 174.900 0.520 0.000 1.270 126 G CA -0.385 44.982 45.100 0.445 0.000 0.948 126 G HN 0.509 nan 8.290 nan 0.000 0.487 127 W N 2.613 123.942 121.300 0.047 0.000 3.798 127 W HA 0.479 5.202 4.660 0.105 0.000 0.219 127 W C 1.353 177.868 176.519 -0.006 0.000 1.353 127 W CA 0.833 58.156 57.345 -0.036 0.000 2.514 127 W CB -0.254 29.143 29.460 -0.105 0.000 1.337 127 W HN 0.673 nan 8.180 nan 0.000 0.595 128 G N 0.664 109.621 108.800 0.261 0.000 2.461 128 G HA2 0.570 4.596 3.960 0.110 0.000 0.329 128 G HA3 0.570 4.596 3.960 0.110 0.000 0.329 128 G C -2.004 172.970 174.900 0.123 0.000 1.170 128 G CA -0.361 44.835 45.100 0.159 0.000 0.935 128 G HN 0.040 nan 8.290 nan 0.000 0.492 129 L N 0.253 121.547 121.223 0.119 0.000 2.513 129 L HA 0.677 5.084 4.340 0.110 0.000 0.261 129 L C -0.209 176.751 176.870 0.151 0.000 0.945 129 L CA -0.482 54.430 54.840 0.120 0.000 0.848 129 L CB 1.544 43.677 42.059 0.123 0.000 1.334 129 L HN 1.025 nan 8.230 nan 0.000 0.407 130 c N 1.602 120.298 118.600 0.159 0.000 3.323 130 c HA 0.702 5.339 4.570 0.110 0.000 0.324 130 c C -1.334 172.926 174.090 0.283 0.000 1.428 130 c CA -1.221 55.242 56.329 0.224 0.000 1.368 130 c CB 1.315 43.949 42.510 0.207 0.000 1.731 130 c HN 0.865 nan 8.230 nan 0.000 0.455 131 Y N 0.825 121.244 120.300 0.198 0.000 2.341 131 Y HA 0.640 5.255 4.550 0.109 0.000 0.338 131 Y C -1.071 175.008 175.900 0.298 0.000 0.965 131 Y CA -0.342 57.877 58.100 0.199 0.000 1.108 131 Y CB 1.317 39.880 38.460 0.171 0.000 1.180 131 Y HN 1.011 nan 8.280 nan 0.000 0.458 132 W N 8.329 129.406 121.300 -0.370 0.000 3.211 132 W HA 0.373 5.098 4.660 0.107 0.000 0.335 132 W C -0.979 175.347 176.519 -0.321 0.000 1.113 132 W CA -1.097 56.123 57.345 -0.209 0.000 1.235 132 W CB 0.831 30.286 29.460 -0.007 0.000 1.365 132 W HN 0.653 nan 8.180 nan 0.000 0.476 133 N N 4.152 122.305 118.700 -0.912 0.000 2.727 133 N HA -0.154 4.652 4.740 0.110 0.000 0.249 133 N C 0.867 175.988 175.510 -0.648 0.000 1.048 133 N CA 2.552 55.042 53.050 -0.933 0.000 0.714 133 N CB -1.246 36.264 38.487 -1.628 0.000 0.959 133 N HN 1.587 nan 8.380 nan 0.000 0.544 134 G N -1.712 106.706 108.800 -0.636 0.000 2.162 134 G HA2 -0.356 3.670 3.960 0.110 0.000 0.260 134 G HA3 -0.356 3.670 3.960 0.110 0.000 0.260 134 G C -0.007 174.705 174.900 -0.312 0.000 0.976 134 G CA 0.927 45.816 45.100 -0.352 0.000 0.655 134 G HN 0.570 nan 8.290 nan 0.000 0.533 135 K N -0.562 119.554 120.400 -0.473 0.000 2.375 135 K HA 0.682 5.068 4.320 0.110 0.000 0.249 135 K C -0.020 176.541 176.600 -0.064 0.000 0.942 135 K CA -0.983 55.229 56.287 -0.124 0.000 0.806 135 K CB 2.006 34.553 32.500 0.078 0.000 1.227 135 K HN 0.081 nan 8.250 nan 0.000 0.430 136 L N 2.573 123.843 121.223 0.079 0.000 2.290 136 L HA 0.304 4.710 4.340 0.110 0.000 0.284 136 L C -0.506 176.421 176.870 0.095 0.000 1.078 136 L CA -0.866 54.055 54.840 0.134 0.000 0.815 136 L CB 1.074 43.239 42.059 0.176 0.000 1.162 136 L HN 0.253 nan 8.230 nan 0.000 0.435 137 V N 4.483 124.424 119.914 0.046 0.000 2.398 137 V HA 0.511 4.697 4.120 0.110 0.000 0.286 137 V C 0.063 176.104 176.094 -0.089 0.000 1.026 137 V CA -0.700 61.486 62.300 -0.190 0.000 0.868 137 V CB 1.632 33.321 31.823 -0.223 0.000 0.982 137 V HN 0.663 nan 8.190 nan 0.000 0.443 138 R N 3.291 123.723 120.500 -0.113 0.000 2.534 138 R HA 0.625 5.032 4.340 0.110 0.000 0.301 138 R C -0.402 175.871 176.300 -0.045 0.000 0.961 138 R CA -0.161 55.930 56.100 -0.015 0.000 0.871 138 R CB 2.239 32.554 30.300 0.026 0.000 1.170 138 R HN 0.856 nan 8.270 nan 0.000 0.446 139 S N 1.347 117.046 115.700 -0.002 0.000 2.681 139 S HA 0.402 4.938 4.470 0.110 0.000 0.299 139 S C -0.008 174.568 174.600 -0.039 0.000 1.113 139 S CA -0.561 57.617 58.200 -0.036 0.000 1.013 139 S CB 1.886 65.083 63.200 -0.005 0.000 1.076 139 S HN 0.675 nan 8.310 nan 0.000 0.534 140 D N -1.912 118.327 120.400 -0.269 0.000 2.594 140 D HA 0.257 4.963 4.640 0.110 0.000 0.256 140 D C 1.104 176.501 176.300 -1.504 0.000 1.393 140 D CA 0.183 53.861 54.000 -0.537 0.000 0.797 140 D CB -0.360 40.325 40.800 -0.192 0.000 1.110 140 D HN 1.168 nan 8.370 nan 0.000 0.495 141 G N -0.555 107.321 108.800 -1.540 0.000 2.199 141 G HA2 -0.179 3.847 3.960 0.110 0.000 0.254 141 G HA3 -0.179 3.847 3.960 0.110 0.000 0.254 141 G C 0.748 175.166 174.900 -0.803 0.000 0.982 141 G CA 0.262 44.153 45.100 -2.016 0.000 0.632 141 G HN 0.826 nan 8.290 nan 0.000 0.529 142 G N -0.770 107.719 108.800 -0.519 0.000 2.714 142 G HA2 0.534 4.560 3.960 0.110 0.000 0.197 142 G HA3 0.534 4.560 3.960 0.110 0.000 0.197 142 G C 1.266 176.064 174.900 -0.171 0.000 1.449 142 G CA 1.248 46.197 45.100 -0.252 0.000 1.065 142 G HN 1.159 nan 8.290 nan 0.000 0.575 143 T N -2.377 112.113 114.554 -0.107 0.000 3.086 143 T HA 0.318 4.734 4.350 0.110 0.000 0.250 143 T C 0.728 175.389 174.700 -0.064 0.000 1.074 143 T CA 0.057 62.117 62.100 -0.068 0.000 0.988 143 T CB -0.037 68.807 68.868 -0.041 0.000 0.988 143 T HN 0.068 nan 8.240 nan 0.000 0.530 144 M N 1.551 121.102 119.600 -0.081 0.000 2.472 144 M HA 0.540 5.086 4.480 0.110 0.000 0.331 144 M C -0.753 175.496 176.300 -0.086 0.000 1.170 144 M CA -1.423 53.840 55.300 -0.062 0.000 1.009 144 M CB 1.772 34.343 32.600 -0.048 0.000 1.672 144 M HN 0.108 nan 8.290 nan 0.000 0.453 145 L N 2.364 123.533 121.223 -0.089 0.000 2.313 145 L HA 0.537 4.944 4.340 0.110 0.000 0.283 145 L C 0.277 177.003 176.870 -0.240 0.000 1.013 145 L CA -0.592 54.131 54.840 -0.196 0.000 0.816 145 L CB 1.814 43.718 42.059 -0.259 0.000 1.236 145 L HN 0.788 nan 8.230 nan 0.000 0.419 146 T N -0.814 113.584 114.554 -0.258 0.000 2.895 146 T HA 0.663 5.079 4.350 0.110 0.000 0.283 146 T C -0.586 173.858 174.700 -0.427 0.000 1.014 146 T CA -0.556 61.416 62.100 -0.215 0.000 1.037 146 T CB 1.347 70.160 68.868 -0.091 0.000 1.006 146 T HN 0.123 nan 8.240 nan 0.000 0.468 147 F N 0.992 120.788 119.950 -0.258 0.000 2.458 147 F HA 0.579 5.173 4.527 0.112 0.000 0.336 147 F C 0.402 175.905 175.800 -0.496 0.000 1.114 147 F CA -0.723 57.165 58.000 -0.187 0.000 0.987 147 F CB 1.754 40.711 39.000 -0.072 0.000 1.130 147 F HN 0.688 nan 8.300 nan 0.000 0.458 148 H N -0.216 118.759 119.070 -0.159 0.000 2.768 148 H HA 0.307 4.934 4.556 0.119 0.000 0.371 148 H C -1.007 174.218 175.328 -0.172 0.000 1.151 148 H CA -1.038 54.795 56.048 -0.359 0.000 1.165 148 H CB 1.511 30.628 29.762 -1.076 0.000 1.722 148 H HN 0.517 nan 8.280 nan 0.000 0.543 149 E N 2.991 123.191 120.200 -0.000 0.000 2.344 149 E HA 0.033 4.450 4.350 0.110 0.000 0.270 149 E C -1.638 175.036 176.600 0.123 0.000 1.021 149 E CA -1.583 54.849 56.400 0.054 0.000 0.887 149 E CB 0.913 30.645 29.700 0.053 0.000 0.997 149 E HN 0.472 nan 8.360 nan 0.000 0.429 150 P HA -0.161 nan 4.420 nan 0.000 0.218 150 P C 0.108 177.530 177.300 0.204 0.000 1.148 150 P CA 1.181 64.341 63.100 0.099 0.000 0.822 150 P CB 0.189 31.937 31.700 0.079 0.000 0.784 151 D N -0.845 119.663 120.400 0.180 0.000 2.468 151 D HA 0.313 5.019 4.640 0.110 0.000 0.218 151 D C 1.261 177.660 176.300 0.166 0.000 1.155 151 D CA 0.205 54.308 54.000 0.172 0.000 0.924 151 D CB -0.958 39.921 40.800 0.132 0.000 1.029 151 D HN 0.196 nan 8.370 nan 0.000 0.515 152 G N 3.131 112.053 108.800 0.204 0.000 2.195 152 G HA2 -0.314 3.712 3.960 0.110 0.000 0.224 152 G HA3 -0.314 3.712 3.960 0.110 0.000 0.224 152 G C 0.750 175.835 174.900 0.309 0.000 0.990 152 G CA -0.164 45.059 45.100 0.205 0.000 0.639 152 G HN 0.658 nan 8.290 nan 0.000 0.514 153 F N -0.672 119.340 119.950 0.103 0.000 2.988 153 F HA -0.153 4.464 4.527 0.150 0.000 0.287 153 F C 1.353 177.294 175.800 0.235 0.000 0.781 153 F CA 0.978 59.048 58.000 0.117 0.000 1.221 153 F CB -1.473 37.543 39.000 0.027 0.000 1.392 153 F HN 1.532 nan 8.300 nan 0.000 0.425 154 A N 1.360 124.259 122.820 0.133 0.000 2.511 154 A HA 0.381 4.767 4.320 0.110 0.000 0.242 154 A C 0.341 177.866 177.584 -0.099 0.000 1.069 154 A CA 0.097 52.166 52.037 0.055 0.000 0.763 154 A CB 0.260 19.284 19.000 0.039 0.000 1.001 154 A HN 0.604 nan 8.150 nan 0.000 0.498 155 L N 3.896 125.016 121.223 -0.171 0.000 2.462 155 L HA 0.282 4.688 4.340 0.110 0.000 0.272 155 L C 1.047 177.780 176.870 -0.228 0.000 1.166 155 L CA 0.114 54.700 54.840 -0.423 0.000 0.880 155 L CB 0.940 42.796 42.059 -0.338 0.000 1.142 155 L HN 0.705 nan 8.230 nan 0.000 0.473 156 V N 1.558 121.337 119.914 -0.225 0.000 3.635 156 V HA 0.670 4.856 4.120 0.110 0.000 0.266 156 V C 0.572 176.616 176.094 -0.083 0.000 1.316 156 V CA 0.621 62.854 62.300 -0.113 0.000 1.060 156 V CB -0.163 31.610 31.823 -0.082 0.000 0.820 156 V HN 0.891 nan 8.190 nan 0.000 0.447 157 G N -0.923 107.845 108.800 -0.052 0.000 2.430 157 G HA2 0.820 4.846 3.960 0.110 0.000 0.300 157 G HA3 0.820 4.846 3.960 0.110 0.000 0.300 157 G C -1.508 173.485 174.900 0.155 0.000 1.330 157 G CA -0.009 45.089 45.100 -0.004 0.000 0.813 157 G HN 1.274 nan 8.290 nan 0.000 0.487 158 A N -1.454 121.465 122.820 0.166 0.000 2.608 158 A HA 0.945 5.332 4.320 0.110 0.000 0.292 158 A C -0.789 176.918 177.584 0.206 0.000 1.066 158 A CA 0.037 52.227 52.037 0.256 0.000 0.676 158 A CB 1.377 20.424 19.000 0.077 0.000 1.277 158 A HN 2.312 nan 8.150 nan 0.000 0.413 159 V N -1.273 118.789 119.914 0.247 0.000 2.914 159 V HA 0.816 5.003 4.120 0.110 0.000 0.314 159 V C -0.439 175.686 176.094 0.051 0.000 1.084 159 V CA -0.721 61.650 62.300 0.118 0.000 0.963 159 V CB 1.598 33.497 31.823 0.126 0.000 1.025 159 V HN 1.092 nan 8.190 nan 0.000 0.432 160 Q N 1.543 121.354 119.800 0.018 0.000 2.257 160 Q HA 0.613 5.019 4.340 0.110 0.000 0.255 160 Q C -1.091 174.902 176.000 -0.011 0.000 0.920 160 Q CA -0.674 55.127 55.803 -0.004 0.000 0.927 160 Q CB 1.954 30.688 28.738 -0.008 0.000 1.229 160 Q HN 0.824 nan 8.270 nan 0.000 0.433 161 V N 5.134 125.036 119.914 -0.020 0.000 2.470 161 V HA 0.196 4.382 4.120 0.110 0.000 0.276 161 V C -0.200 175.884 176.094 -0.016 0.000 1.040 161 V CA 0.196 62.483 62.300 -0.023 0.000 1.008 161 V CB 0.615 32.422 31.823 -0.027 0.000 0.990 161 V HN 0.695 nan 8.190 nan 0.000 0.477 162 K N 4.741 125.132 120.400 -0.016 0.000 2.471 162 K HA 0.530 4.916 4.320 0.110 0.000 0.252 162 K C -1.315 175.280 176.600 -0.009 0.000 0.938 162 K CA -0.918 55.363 56.287 -0.011 0.000 0.796 162 K CB 2.418 34.912 32.500 -0.011 0.000 1.161 162 K HN 0.439 nan 8.250 nan 0.000 0.425 163 L N 3.950 125.171 121.223 -0.003 0.000 2.262 163 L HA 0.320 4.726 4.340 0.110 0.000 0.288 163 L C 0.023 176.893 176.870 0.001 0.000 1.035 163 L CA 0.428 55.268 54.840 0.000 0.000 0.820 163 L CB 0.177 42.240 42.059 0.008 0.000 1.204 163 L HN 0.641 nan 8.230 nan 0.000 0.424 164 R N 4.201 124.700 120.500 -0.002 0.000 3.422 164 R HA -0.201 4.206 4.340 0.110 0.000 0.267 164 R C 1.004 177.303 176.300 -0.002 0.000 1.074 164 R CA 0.623 56.723 56.100 -0.001 0.000 0.718 164 R CB -2.179 28.122 30.300 0.002 0.000 1.157 164 R HN 1.252 nan 8.270 nan 0.000 0.440 165 G N -1.154 107.643 108.800 -0.004 0.000 2.184 165 G HA2 -0.332 3.694 3.960 0.110 0.000 0.264 165 G HA3 -0.332 3.694 3.960 0.110 0.000 0.264 165 G C -0.053 174.845 174.900 -0.003 0.000 0.975 165 G CA 0.595 45.692 45.100 -0.005 0.000 0.642 165 G HN 0.322 nan 8.290 nan 0.000 0.536 166 Q N 0.260 120.059 119.800 -0.002 0.000 2.333 166 Q HA 0.476 4.882 4.340 0.110 0.000 0.267 166 Q C -2.564 173.436 176.000 -0.001 0.000 1.012 166 Q CA -1.984 53.819 55.803 -0.000 0.000 0.824 166 Q CB 2.121 30.861 28.738 0.003 0.000 1.290 166 Q HN 0.159 nan 8.270 nan 0.000 0.449 167 P HA 0.049 nan 4.420 nan 0.000 0.269 167 P C -0.728 176.572 177.300 -0.000 0.000 1.209 167 P CA -0.053 63.044 63.100 -0.005 0.000 0.776 167 P CB 0.639 32.334 31.700 -0.008 0.000 0.876 168 V N 3.710 123.623 119.914 -0.001 0.000 2.357 168 V HA 0.196 4.382 4.120 0.110 0.000 0.284 168 V C 0.488 176.583 176.094 0.002 0.000 1.018 168 V CA -0.559 61.746 62.300 0.009 0.000 0.841 168 V CB 1.163 32.995 31.823 0.016 0.000 0.991 168 V HN 0.481 nan 8.190 nan 0.000 0.437 169 E N 3.644 123.851 120.200 0.012 0.000 2.342 169 E HA 0.506 4.923 4.350 0.110 0.000 0.257 169 E C 0.489 177.109 176.600 0.034 0.000 1.150 169 E CA -0.390 56.010 56.400 0.001 0.000 0.926 169 E CB 1.107 30.820 29.700 0.021 0.000 1.074 169 E HN 0.626 nan 8.360 nan 0.000 0.449 170 L N -0.063 121.157 121.223 -0.005 0.000 4.192 170 L HA -0.192 4.215 4.340 0.110 0.000 0.403 170 L C -0.060 176.898 176.870 0.147 0.000 1.163 170 L CA -0.210 54.702 54.840 0.121 0.000 0.937 170 L CB -1.250 41.011 42.059 0.336 0.000 2.134 170 L HN 0.454 nan 8.230 nan 0.000 0.754 171 I N 0.894 121.464 120.570 0.000 0.000 2.587 171 I HA 0.090 4.326 4.170 0.110 0.000 0.284 171 I C 1.003 177.198 176.117 0.130 0.000 1.134 171 I CA 0.885 62.215 61.300 0.051 0.000 1.410 171 I CB 0.599 38.588 38.000 -0.018 0.000 1.392 171 I HN 0.300 nan 8.210 nan 0.000 0.545 172 N N 4.497 123.337 118.700 0.234 0.000 2.297 172 N HA 0.126 4.932 4.740 0.110 0.000 0.173 172 N C -0.032 175.600 175.510 0.202 0.000 1.566 172 N CA -0.340 52.909 53.050 0.331 0.000 1.092 172 N CB 0.406 39.109 38.487 0.360 0.000 1.459 172 N HN 0.470 nan 8.380 nan 0.000 0.310 173 E N 1.119 121.410 120.200 0.152 0.000 2.413 173 E HA 0.115 4.531 4.350 0.110 0.000 0.263 173 E C -0.591 176.088 176.600 0.132 0.000 1.015 173 E CA 0.226 56.699 56.400 0.122 0.000 0.916 173 E CB 0.350 30.100 29.700 0.084 0.000 0.947 173 E HN 0.322 nan 8.360 nan 0.000 0.440 174 L N 2.440 123.743 121.223 0.135 0.000 2.303 174 L HA 0.512 4.918 4.340 0.110 0.000 0.266 174 L C -0.281 176.699 176.870 0.184 0.000 1.011 174 L CA -0.840 54.087 54.840 0.144 0.000 0.818 174 L CB 1.679 43.803 42.059 0.110 0.000 1.326 174 L HN 0.444 nan 8.230 nan 0.000 0.435 175 E N 0.316 120.651 120.200 0.225 0.000 2.307 175 E HA 0.314 4.730 4.350 0.110 0.000 0.280 175 E C -1.841 174.940 176.600 0.303 0.000 0.900 175 E CA -0.348 56.222 56.400 0.283 0.000 0.790 175 E CB 1.553 31.436 29.700 0.305 0.000 1.261 175 E HN 0.524 nan 8.360 nan 0.000 0.405 176 c N 4.403 123.167 118.600 0.274 0.000 2.225 176 c HA 0.975 5.612 4.570 0.110 0.000 0.328 176 c C -0.000 174.257 174.090 0.280 0.000 1.187 176 c CA 0.050 56.525 56.329 0.244 0.000 1.665 176 c CB -1.199 41.479 42.510 0.281 0.000 2.253 176 c HN 0.698 nan 8.230 nan 0.000 0.497 177 A N 3.612 126.591 122.820 0.265 0.000 2.610 177 A HA 0.754 5.141 4.320 0.110 0.000 0.291 177 A C -0.025 177.689 177.584 0.217 0.000 1.086 177 A CA -0.512 51.695 52.037 0.284 0.000 0.677 177 A CB 0.537 19.763 19.000 0.376 0.000 1.278 177 A HN 0.700 nan 8.150 nan 0.000 0.414 178 N N -0.135 118.678 118.700 0.188 0.000 2.708 178 N HA -0.218 4.588 4.740 0.110 0.000 0.249 178 N C 1.035 176.578 175.510 0.054 0.000 1.097 178 N CA 2.754 55.883 53.050 0.131 0.000 0.710 178 N CB -1.340 37.259 38.487 0.188 0.000 1.032 178 N HN 2.419 nan 8.380 nan 0.000 0.551 179 G N -2.626 106.215 108.800 0.069 0.000 2.184 179 G HA2 -0.274 3.752 3.960 0.110 0.000 0.264 179 G HA3 -0.274 3.752 3.960 0.110 0.000 0.264 179 G C 0.172 175.033 174.900 -0.065 0.000 0.975 179 G CA 1.227 46.356 45.100 0.048 0.000 0.642 179 G HN 1.353 nan 8.290 nan 0.000 0.536 180 V N -2.641 117.181 119.914 -0.154 0.000 3.155 180 V HA 0.877 5.063 4.120 0.110 0.000 0.313 180 V C 0.120 176.034 176.094 -0.301 0.000 1.162 180 V CA -1.916 60.206 62.300 -0.296 0.000 1.048 180 V CB 2.000 33.567 31.823 -0.426 0.000 1.092 180 V HN 0.210 nan 8.190 nan 0.000 0.447 181 I N 2.070 122.458 120.570 -0.303 0.000 2.312 181 I HA 0.429 4.666 4.170 0.110 0.000 0.290 181 I C -0.535 175.473 176.117 -0.182 0.000 1.008 181 I CA -0.601 60.590 61.300 -0.182 0.000 1.226 181 I CB 0.353 38.264 38.000 -0.148 0.000 1.371 181 I HN 0.667 nan 8.210 nan 0.000 0.468 182 Y N 4.369 124.688 120.300 0.031 0.000 2.309 182 Y HA 0.555 5.170 4.550 0.109 0.000 0.327 182 Y C 0.686 176.616 175.900 0.049 0.000 1.172 182 Y CA -0.279 57.848 58.100 0.045 0.000 1.280 182 Y CB 1.215 39.717 38.460 0.070 0.000 1.234 182 Y HN 0.663 nan 8.280 nan 0.000 0.512 183 A N 3.200 126.139 122.820 0.199 0.000 2.455 183 A HA 0.528 4.914 4.320 0.110 0.000 0.300 183 A C -0.980 176.690 177.584 0.144 0.000 1.040 183 A CA -1.109 51.013 52.037 0.143 0.000 0.697 183 A CB 0.842 19.893 19.000 0.084 0.000 1.265 183 A HN 0.877 nan 8.150 nan 0.000 0.407 184 N N 0.120 118.905 118.700 0.141 0.000 2.444 184 N HA 0.524 5.331 4.740 0.110 0.000 0.255 184 N C -0.754 174.859 175.510 0.172 0.000 1.255 184 N CA 0.217 53.352 53.050 0.142 0.000 0.933 184 N CB 0.763 39.328 38.487 0.131 0.000 1.143 184 N HN 0.578 nan 8.380 nan 0.000 0.453 185 I N 1.005 121.686 120.570 0.185 0.000 2.418 185 I HA 0.174 4.410 4.170 0.110 0.000 0.287 185 I C -0.761 175.550 176.117 0.324 0.000 1.008 185 I CA -0.741 60.695 61.300 0.228 0.000 1.104 185 I CB 1.104 39.201 38.000 0.162 0.000 1.264 185 I HN 0.512 nan 8.210 nan 0.000 0.438 186 W N 7.215 128.644 121.300 0.214 0.000 2.322 186 W HA 0.109 4.840 4.660 0.117 0.000 0.328 186 W C 1.137 177.847 176.519 0.319 0.000 1.395 186 W CA 0.683 58.187 57.345 0.265 0.000 1.267 186 W CB -0.402 29.298 29.460 0.400 0.000 1.259 186 W HN 0.608 nan 8.180 nan 0.000 0.560 187 H N 1.824 120.820 119.070 -0.123 0.000 3.237 187 H HA -0.223 4.398 4.556 0.109 0.000 0.231 187 H C 0.198 175.501 175.328 -0.042 0.000 1.148 187 H CA 1.243 57.169 56.048 -0.202 0.000 1.155 187 H CB -1.377 28.117 29.762 -0.447 0.000 1.210 187 H HN 0.330 nan 8.280 nan 0.000 0.317 188 S N -0.489 115.274 115.700 0.104 0.000 2.578 188 S HA 0.442 4.978 4.470 0.110 0.000 0.301 188 S C 1.035 175.685 174.600 0.083 0.000 1.091 188 S CA -0.067 58.187 58.200 0.089 0.000 1.032 188 S CB 1.995 65.257 63.200 0.103 0.000 1.064 188 S HN 0.225 nan 8.310 nan 0.000 0.508 189 S N 2.002 117.748 115.700 0.077 0.000 2.575 189 S HA 0.194 4.730 4.470 0.110 0.000 0.215 189 S C -0.351 174.294 174.600 0.076 0.000 0.966 189 S CA -0.182 58.069 58.200 0.084 0.000 0.911 189 S CB -0.182 63.064 63.200 0.077 0.000 0.780 189 S HN 0.655 nan 8.310 nan 0.000 0.514 190 D N 1.379 121.824 120.400 0.075 0.000 2.255 190 D HA 0.376 5.082 4.640 0.110 0.000 0.249 190 D C -0.450 175.903 176.300 0.089 0.000 1.078 190 D CA -0.020 54.025 54.000 0.075 0.000 0.896 190 D CB 1.672 42.513 40.800 0.068 0.000 1.194 190 D HN -0.092 nan 8.370 nan 0.000 0.429 191 V N 3.131 123.103 119.914 0.095 0.000 2.495 191 V HA 0.343 4.530 4.120 0.110 0.000 0.298 191 V C 0.262 176.431 176.094 0.126 0.000 1.031 191 V CA -0.793 61.579 62.300 0.121 0.000 0.871 191 V CB 1.568 33.471 31.823 0.134 0.000 0.988 191 V HN 0.325 nan 8.190 nan 0.000 0.432 192 L N 3.853 125.145 121.223 0.115 0.000 2.379 192 L HA 0.565 4.971 4.340 0.110 0.000 0.269 192 L C 0.148 177.061 176.870 0.070 0.000 1.084 192 L CA -0.488 54.399 54.840 0.077 0.000 0.802 192 L CB 0.989 43.076 42.059 0.046 0.000 1.175 192 L HN 0.615 nan 8.230 nan 0.000 0.448 193 E N 2.985 123.183 120.200 -0.003 0.000 2.129 193 E HA 0.525 4.941 4.350 0.110 0.000 0.268 193 E C -1.128 175.392 176.600 -0.134 0.000 0.900 193 E CA -0.307 56.007 56.400 -0.143 0.000 0.755 193 E CB 2.081 31.685 29.700 -0.160 0.000 1.117 193 E HN 0.375 nan 8.360 nan 0.000 0.410 194 I N 1.965 122.432 120.570 -0.173 0.000 2.433 194 I HA 0.156 4.392 4.170 0.110 0.000 0.292 194 I C -0.264 175.738 176.117 -0.192 0.000 1.001 194 I CA -0.998 60.217 61.300 -0.142 0.000 1.119 194 I CB 1.612 39.543 38.000 -0.115 0.000 1.289 194 I HN 0.408 nan 8.210 nan 0.000 0.438 195 D N 8.954 129.258 120.400 -0.161 0.000 2.339 195 D HA 0.118 4.824 4.640 0.110 0.000 0.256 195 D C -1.464 174.679 176.300 -0.263 0.000 1.214 195 D CA -2.151 51.734 54.000 -0.191 0.000 0.877 195 D CB 1.355 42.083 40.800 -0.121 0.000 1.111 195 D HN 0.247 nan 8.370 nan 0.000 0.478 196 P HA -0.106 nan 4.420 nan 0.000 0.223 196 P C 0.939 177.923 177.300 -0.527 0.000 1.151 196 P CA 0.617 63.303 63.100 -0.690 0.000 0.787 196 P CB 0.213 30.842 31.700 -1.784 0.000 0.788 197 A N 0.227 122.833 122.820 -0.356 0.000 2.015 197 A HA -0.088 4.298 4.320 0.110 0.000 0.219 197 A C 2.038 179.565 177.584 -0.095 0.000 1.163 197 A CA 2.364 54.332 52.037 -0.116 0.000 0.646 197 A CB -1.249 17.753 19.000 0.003 0.000 0.806 197 A HN 0.412 nan 8.150 nan 0.000 0.448 198 T N -7.296 107.204 114.554 -0.090 0.000 2.992 198 T HA 0.432 4.848 4.350 0.110 0.000 0.255 198 T C 1.447 176.125 174.700 -0.037 0.000 0.938 198 T CA 1.043 63.111 62.100 -0.053 0.000 0.895 198 T CB 0.260 69.100 68.868 -0.046 0.000 1.221 198 T HN 1.697 nan 8.240 nan 0.000 0.512 199 G N 1.484 110.256 108.800 -0.046 0.000 2.179 199 G HA2 -0.248 3.778 3.960 0.110 0.000 0.260 199 G HA3 -0.248 3.778 3.960 0.110 0.000 0.260 199 G C 0.198 175.072 174.900 -0.043 0.000 0.977 199 G CA 0.273 45.353 45.100 -0.034 0.000 0.641 199 G HN 0.768 nan 8.290 nan 0.000 0.533 200 T N 1.288 115.813 114.554 -0.049 0.000 2.870 200 T HA 0.413 4.829 4.350 0.110 0.000 0.300 200 T C 0.803 175.474 174.700 -0.049 0.000 0.989 200 T CA -0.042 62.034 62.100 -0.040 0.000 1.139 200 T CB 1.942 70.787 68.868 -0.038 0.000 0.920 200 T HN 0.410 nan 8.240 nan 0.000 0.537 201 V N 5.476 125.369 119.914 -0.035 0.000 2.439 201 V HA 0.049 4.235 4.120 0.110 0.000 0.271 201 V C 1.410 177.485 176.094 -0.032 0.000 1.040 201 V CA 0.102 62.382 62.300 -0.034 0.000 1.002 201 V CB 0.724 32.538 31.823 -0.016 0.000 1.000 201 V HN 0.890 nan 8.190 nan 0.000 0.477 202 V N 2.240 122.127 119.914 -0.045 0.000 3.660 202 V HA 0.627 4.813 4.120 0.110 0.000 0.276 202 V C 0.750 176.831 176.094 -0.023 0.000 1.317 202 V CA 0.756 63.034 62.300 -0.037 0.000 1.097 202 V CB 0.007 31.799 31.823 -0.051 0.000 0.863 202 V HN 0.832 nan 8.190 nan 0.000 0.438 203 G N -0.645 108.144 108.800 -0.017 0.000 2.742 203 G HA2 0.589 4.615 3.960 0.110 0.000 0.296 203 G HA3 0.589 4.615 3.960 0.110 0.000 0.296 203 G C -1.814 173.102 174.900 0.026 0.000 1.436 203 G CA -0.411 44.694 45.100 0.008 0.000 0.928 203 G HN 0.234 nan 8.290 nan 0.000 0.520 204 V N 1.978 121.915 119.914 0.039 0.000 2.483 204 V HA 0.467 4.654 4.120 0.110 0.000 0.297 204 V C -0.301 175.830 176.094 0.062 0.000 1.027 204 V CA -0.556 61.774 62.300 0.050 0.000 0.855 204 V CB 1.471 33.317 31.823 0.038 0.000 0.995 204 V HN 0.659 nan 8.190 nan 0.000 0.424 205 I N 3.630 124.249 120.570 0.082 0.000 2.321 205 I HA 0.329 4.565 4.170 0.110 0.000 0.291 205 I C -0.101 176.055 176.117 0.065 0.000 0.998 205 I CA -0.270 61.078 61.300 0.080 0.000 1.227 205 I CB 1.404 39.468 38.000 0.107 0.000 1.368 205 I HN 0.532 nan 8.210 nan 0.000 0.466 206 D N 6.340 126.770 120.400 0.050 0.000 2.352 206 D HA 0.277 4.983 4.640 0.110 0.000 0.245 206 D C 0.356 176.678 176.300 0.036 0.000 1.224 206 D CA -0.112 53.913 54.000 0.041 0.000 0.879 206 D CB 1.330 42.149 40.800 0.031 0.000 1.057 206 D HN 0.622 nan 8.370 nan 0.000 0.491 207 A N 3.017 125.863 122.820 0.043 0.000 2.577 207 A HA 0.119 4.505 4.320 0.110 0.000 0.280 207 A C 1.721 179.324 177.584 0.031 0.000 1.331 207 A CA 0.126 52.184 52.037 0.036 0.000 0.935 207 A CB -0.345 18.691 19.000 0.061 0.000 1.082 207 A HN 0.499 nan 8.150 nan 0.000 0.525 208 S N -0.426 115.286 115.700 0.019 0.000 2.442 208 S HA -0.042 4.495 4.470 0.110 0.000 0.236 208 S C 1.834 176.411 174.600 -0.039 0.000 1.007 208 S CA 1.043 59.248 58.200 0.009 0.000 0.965 208 S CB -0.342 62.864 63.200 0.009 0.000 0.773 208 S HN 0.846 nan 8.310 nan 0.000 0.504 209 A N 1.143 123.919 122.820 -0.073 0.000 2.067 209 A HA 0.200 4.586 4.320 0.110 0.000 0.219 209 A C 2.058 179.490 177.584 -0.253 0.000 1.158 209 A CA 1.035 52.986 52.037 -0.143 0.000 0.661 209 A CB -0.556 18.354 19.000 -0.151 0.000 0.801 209 A HN 0.488 nan 8.150 nan 0.000 0.452 210 L N -1.075 120.010 121.223 -0.230 0.000 2.068 210 L HA -0.046 4.360 4.340 0.110 0.000 0.204 210 L C 2.693 179.407 176.870 -0.260 0.000 1.076 210 L CA 2.149 56.766 54.840 -0.372 0.000 0.753 210 L CB -1.026 40.997 42.059 -0.060 0.000 0.910 210 L HN 0.267 nan 8.230 nan 0.000 0.439 211 T N -0.724 113.821 114.554 -0.015 0.000 2.720 211 T HA -0.198 4.218 4.350 0.110 0.000 0.268 211 T C 2.084 176.671 174.700 -0.189 0.000 1.037 211 T CA 1.299 63.367 62.100 -0.052 0.000 1.144 211 T CB -0.163 68.763 68.868 0.096 0.000 0.864 211 T HN 0.225 nan 8.240 nan 0.000 0.444 212 R N 0.780 121.191 120.500 -0.148 0.000 2.096 212 R HA 0.031 4.437 4.340 0.110 0.000 0.235 212 R C 2.832 179.027 176.300 -0.176 0.000 1.127 212 R CA 1.182 57.200 56.100 -0.137 0.000 0.968 212 R CB -0.472 29.767 30.300 -0.102 0.000 0.861 212 R HN 0.365 nan 8.270 nan 0.000 0.440 213 A N 0.914 123.594 122.820 -0.233 0.000 1.940 213 A HA -0.145 4.242 4.320 0.110 0.000 0.219 213 A C 2.176 179.658 177.584 -0.171 0.000 1.176 213 A CA 1.953 53.873 52.037 -0.195 0.000 0.631 213 A CB -0.443 18.385 19.000 -0.287 0.000 0.814 213 A HN 0.287 nan 8.150 nan 0.000 0.446 214 V N -3.930 115.785 119.914 -0.332 0.000 3.647 214 V HA 0.488 4.674 4.120 0.110 0.000 0.279 214 V C 2.099 178.010 176.094 -0.305 0.000 1.314 214 V CA 0.781 62.846 62.300 -0.391 0.000 1.125 214 V CB -0.745 30.581 31.823 -0.829 0.000 0.907 214 V HN 0.466 nan 8.190 nan 0.000 0.434 215 A N 1.736 124.415 122.820 -0.234 0.000 1.978 215 A HA 0.045 4.431 4.320 0.110 0.000 0.220 215 A C 2.194 179.714 177.584 -0.107 0.000 1.170 215 A CA 1.862 53.806 52.037 -0.155 0.000 0.636 215 A CB -1.089 17.845 19.000 -0.109 0.000 0.810 215 A HN 0.766 nan 8.150 nan 0.000 0.448 216 G N -1.623 107.118 108.800 -0.099 0.000 2.813 216 G HA2 0.099 4.125 3.960 0.110 0.000 0.209 216 G HA3 0.099 4.125 3.960 0.110 0.000 0.209 216 G C 1.322 176.183 174.900 -0.064 0.000 1.150 216 G CA 0.663 45.723 45.100 -0.067 0.000 0.785 216 G HN 0.647 nan 8.290 nan 0.000 0.535 217 Q N -0.632 119.116 119.800 -0.088 0.000 2.316 217 Q HA 0.213 4.619 4.340 0.110 0.000 0.235 217 Q C 0.497 176.457 176.000 -0.067 0.000 0.863 217 Q CA -0.069 55.689 55.803 -0.074 0.000 0.939 217 Q CB 1.538 30.226 28.738 -0.083 0.000 1.108 217 Q HN 0.383 nan 8.270 nan 0.000 0.522 218 V N -1.090 118.774 119.914 -0.083 0.000 2.532 218 V HA 0.513 4.699 4.120 0.110 0.000 0.295 218 V C 0.616 176.704 176.094 -0.010 0.000 1.041 218 V CA -0.061 62.215 62.300 -0.041 0.000 0.926 218 V CB 1.563 33.359 31.823 -0.044 0.000 0.992 218 V HN 0.238 nan 8.190 nan 0.000 0.457 219 T N -0.684 113.880 114.554 0.017 0.000 2.954 219 T HA 0.199 4.616 4.350 0.110 0.000 0.252 219 T C 0.748 175.482 174.700 0.056 0.000 0.983 219 T CA 0.127 62.244 62.100 0.029 0.000 0.941 219 T CB -0.214 68.669 68.868 0.025 0.000 1.141 219 T HN 0.685 nan 8.240 nan 0.000 0.500 220 N N 2.816 121.562 118.700 0.076 0.000 2.513 220 N HA 0.170 4.976 4.740 0.110 0.000 0.268 220 N C -1.888 173.701 175.510 0.132 0.000 1.180 220 N CA -1.301 51.818 53.050 0.115 0.000 0.948 220 N CB 1.725 40.297 38.487 0.142 0.000 1.083 220 N HN -0.030 nan 8.380 nan 0.000 0.455 221 P HA -0.088 nan 4.420 nan 0.000 0.221 221 P C 0.434 177.849 177.300 0.193 0.000 1.145 221 P CA 1.063 64.253 63.100 0.150 0.000 0.795 221 P CB 0.367 32.151 31.700 0.140 0.000 0.775 222 E N -0.476 119.869 120.200 0.241 0.000 2.463 222 E HA 0.202 4.618 4.350 0.110 0.000 0.193 222 E C 0.423 177.161 176.600 0.230 0.000 1.041 222 E CA -0.289 56.288 56.400 0.295 0.000 0.879 222 E CB -0.858 29.103 29.700 0.436 0.000 0.997 222 E HN -0.031 nan 8.360 nan 0.000 0.478 223 A N 1.202 124.131 122.820 0.181 0.000 3.063 223 A HA 0.390 4.776 4.320 0.110 0.000 0.263 223 A C 0.198 177.979 177.584 0.329 0.000 1.736 223 A CA -0.148 52.026 52.037 0.229 0.000 1.408 223 A CB -0.978 18.157 19.000 0.225 0.000 1.108 223 A HN 0.152 nan 8.150 nan 0.000 0.621 224 V N -0.743 119.230 119.914 0.098 0.000 2.769 224 V HA 0.688 4.874 4.120 0.110 0.000 0.312 224 V C 0.110 176.064 176.094 -0.234 0.000 1.058 224 V CA -1.404 60.895 62.300 -0.002 0.000 0.952 224 V CB 1.294 32.909 31.823 -0.347 0.000 1.019 224 V HN 0.451 nan 8.190 nan 0.000 0.445 225 L N 3.758 124.871 121.223 -0.184 0.000 2.601 225 L HA 0.369 4.775 4.340 0.110 0.000 0.277 225 L C -0.170 176.528 176.870 -0.287 0.000 1.219 225 L CA 1.376 55.922 54.840 -0.490 0.000 0.915 225 L CB -0.733 41.285 42.059 -0.068 0.000 1.160 225 L HN 1.110 nan 8.230 nan 0.000 0.494 226 N N 3.059 121.538 118.700 -0.367 0.000 2.827 226 N HA 0.599 5.406 4.740 0.110 0.000 0.248 226 N C -1.039 174.373 175.510 -0.163 0.000 1.074 226 N CA 0.258 53.219 53.050 -0.148 0.000 1.042 226 N CB 1.489 39.932 38.487 -0.073 0.000 1.684 226 N HN 0.922 nan 8.380 nan 0.000 0.542 227 G N 2.028 110.796 108.800 -0.055 0.000 3.353 227 G HA2 0.101 4.127 3.960 0.110 0.000 0.682 227 G HA3 0.101 4.127 3.960 0.110 0.000 0.682 227 G C -1.400 173.523 174.900 0.039 0.000 1.192 227 G CA -0.567 44.520 45.100 -0.022 0.000 1.111 227 G HN 0.555 nan 8.290 nan 0.000 0.493 228 I N 1.407 122.038 120.570 0.102 0.000 2.533 228 I HA 0.798 5.035 4.170 0.110 0.000 0.290 228 I C 0.293 176.536 176.117 0.209 0.000 1.056 228 I CA -0.881 60.501 61.300 0.137 0.000 1.057 228 I CB 2.319 40.376 38.000 0.095 0.000 1.240 228 I HN 1.042 nan 8.210 nan 0.000 0.423 229 A N 5.454 128.454 122.820 0.300 0.000 2.427 229 A HA 0.816 5.202 4.320 0.110 0.000 0.298 229 A C -1.293 176.582 177.584 0.486 0.000 1.036 229 A CA -0.541 51.746 52.037 0.417 0.000 0.701 229 A CB 1.686 20.966 19.000 0.467 0.000 1.250 229 A HN 0.384 nan 8.150 nan 0.000 0.412 230 V N 2.142 122.285 119.914 0.382 0.000 2.398 230 V HA 0.332 4.518 4.120 0.110 0.000 0.286 230 V C 0.371 176.497 176.094 0.053 0.000 1.026 230 V CA -0.532 61.889 62.300 0.202 0.000 0.868 230 V CB 1.465 33.365 31.823 0.128 0.000 0.982 230 V HN 0.972 nan 8.190 nan 0.000 0.443 231 E N 7.334 127.316 120.200 -0.364 0.000 2.324 231 E HA 0.175 4.591 4.350 0.110 0.000 0.271 231 E C -1.488 174.926 176.600 -0.310 0.000 1.028 231 E CA -1.554 54.329 56.400 -0.861 0.000 0.890 231 E CB 1.415 30.438 29.700 -1.129 0.000 1.004 231 E HN 0.424 nan 8.360 nan 0.000 0.431 232 P HA -0.087 nan 4.420 nan 0.000 0.217 232 P C 1.065 178.324 177.300 -0.069 0.000 1.151 232 P CA 1.024 64.093 63.100 -0.052 0.000 0.828 232 P CB 0.204 31.910 31.700 0.009 0.000 0.788 233 G N 0.086 108.819 108.800 -0.112 0.000 2.464 233 G HA2 -0.144 3.882 3.960 0.110 0.000 0.217 233 G HA3 -0.144 3.882 3.960 0.110 0.000 0.217 233 G C 1.557 176.410 174.900 -0.079 0.000 1.138 233 G CA 1.135 46.185 45.100 -0.084 0.000 0.793 233 G HN 0.468 nan 8.290 nan 0.000 0.539 234 S N -1.898 113.736 115.700 -0.110 0.000 2.549 234 S HA 0.391 4.927 4.470 0.110 0.000 0.225 234 S C 1.795 176.354 174.600 -0.069 0.000 1.039 234 S CA 1.070 59.221 58.200 -0.081 0.000 0.942 234 S CB 0.397 63.545 63.200 -0.087 0.000 0.881 234 S HN 1.446 nan 8.310 nan 0.000 0.503 235 G N 1.855 110.608 108.800 -0.079 0.000 2.148 235 G HA2 -0.285 3.741 3.960 0.110 0.000 0.254 235 G HA3 -0.285 3.741 3.960 0.110 0.000 0.254 235 G C 0.056 174.911 174.900 -0.075 0.000 0.981 235 G CA 0.102 45.173 45.100 -0.049 0.000 0.670 235 G HN 0.606 nan 8.290 nan 0.000 0.528 236 R N -0.285 120.149 120.500 -0.110 0.000 2.438 236 R HA 0.547 4.954 4.340 0.110 0.000 0.287 236 R C 0.526 176.682 176.300 -0.239 0.000 1.077 236 R CA -0.120 55.868 56.100 -0.188 0.000 1.034 236 R CB 0.660 30.869 30.300 -0.152 0.000 0.993 236 R HN 0.339 nan 8.270 nan 0.000 0.459 237 I N 3.808 124.155 120.570 -0.373 0.000 2.377 237 I HA 0.320 4.556 4.170 0.110 0.000 0.293 237 I C -0.596 175.282 176.117 -0.399 0.000 0.987 237 I CA -0.405 60.752 61.300 -0.238 0.000 1.185 237 I CB 0.874 38.754 38.000 -0.200 0.000 1.341 237 I HN 0.356 nan 8.210 nan 0.000 0.455 238 F N 5.851 125.859 119.950 0.096 0.000 2.551 238 F HA 0.648 5.242 4.527 0.111 0.000 0.316 238 F C -0.079 175.822 175.800 0.168 0.000 1.089 238 F CA -0.603 57.500 58.000 0.172 0.000 0.915 238 F CB 1.952 41.074 39.000 0.205 0.000 1.186 238 F HN 0.200 nan 8.300 nan 0.000 0.456 239 M N 2.185 122.003 119.600 0.363 0.000 2.457 239 M HA 0.533 5.079 4.480 0.110 0.000 0.300 239 M C -0.428 176.014 176.300 0.237 0.000 1.141 239 M CA -0.405 55.036 55.300 0.235 0.000 0.901 239 M CB 2.827 35.533 32.600 0.177 0.000 1.687 239 M HN 0.732 nan 8.290 nan 0.000 0.449 240 T N 0.458 115.003 114.554 -0.015 0.000 2.590 240 T HA 0.931 5.347 4.350 0.110 0.000 0.282 240 T C -1.097 173.114 174.700 -0.814 0.000 0.989 240 T CA -0.368 61.602 62.100 -0.216 0.000 1.091 240 T CB 2.101 70.748 68.868 -0.368 0.000 1.460 240 T HN 0.881 nan 8.240 nan 0.000 0.499 241 G N 0.633 108.700 108.800 -1.221 0.000 2.692 241 G HA2 0.579 4.605 3.960 0.110 0.000 0.291 241 G HA3 0.579 4.605 3.960 0.110 0.000 0.291 241 G C -1.622 172.758 174.900 -0.868 0.000 1.423 241 G CA -0.814 43.235 45.100 -1.752 0.000 0.843 241 G HN 0.754 nan 8.290 nan 0.000 0.486 242 K N 0.769 120.884 120.400 -0.475 0.000 2.451 242 K HA 0.246 4.632 4.320 0.110 0.000 0.280 242 K C 0.594 177.203 176.600 0.016 0.000 1.020 242 K CA -0.034 56.193 56.287 -0.099 0.000 1.008 242 K CB 0.731 33.291 32.500 0.100 0.000 0.917 242 K HN 0.526 nan 8.250 nan 0.000 0.478 243 L N -0.540 120.661 121.223 -0.036 0.000 4.429 243 L HA -0.231 4.176 4.340 0.110 0.000 0.422 243 L C -0.267 176.773 176.870 0.283 0.000 1.149 243 L CA 0.402 55.231 54.840 -0.018 0.000 0.972 243 L CB -1.569 40.388 42.059 -0.170 0.000 2.059 243 L HN 0.675 nan 8.230 nan 0.000 0.870 244 W N 2.044 123.402 121.300 0.097 0.000 2.218 244 W HA 0.271 4.999 4.660 0.114 0.000 0.326 244 W C -0.968 175.637 176.519 0.144 0.000 1.276 244 W CA -1.659 55.738 57.345 0.087 0.000 1.210 244 W CB -0.152 29.320 29.460 0.021 0.000 1.143 244 W HN -0.164 nan 8.180 nan 0.000 0.563 245 P HA -0.024 nan 4.420 nan 0.000 0.241 245 P C -0.117 177.229 177.300 0.077 0.000 1.191 245 P CA 1.034 64.191 63.100 0.095 0.000 0.771 245 P CB 0.631 32.334 31.700 0.004 0.000 0.929 246 R N -0.695 119.845 120.500 0.065 0.000 2.740 246 R HA 0.630 5.037 4.340 0.110 0.000 0.273 246 R C -1.135 175.030 176.300 -0.225 0.000 0.998 246 R CA -0.974 55.016 56.100 -0.183 0.000 0.900 246 R CB 2.157 32.126 30.300 -0.552 0.000 1.223 246 R HN -0.028 nan 8.270 nan 0.000 0.466 247 L N 1.673 122.754 121.223 -0.237 0.000 2.346 247 L HA 0.653 5.060 4.340 0.110 0.000 0.274 247 L C -1.593 175.206 176.870 -0.119 0.000 1.007 247 L CA -0.543 54.255 54.840 -0.070 0.000 0.818 247 L CB 1.176 43.319 42.059 0.139 0.000 1.284 247 L HN 0.459 nan 8.230 nan 0.000 0.424 248 F N 2.214 122.395 119.950 0.384 0.000 2.495 248 F HA 0.426 5.019 4.527 0.110 0.000 0.327 248 F C 0.058 176.044 175.800 0.310 0.000 1.103 248 F CA -0.553 57.636 58.000 0.315 0.000 0.949 248 F CB 1.761 40.877 39.000 0.193 0.000 1.142 248 F HN 0.459 nan 8.300 nan 0.000 0.457 249 E N 3.101 123.555 120.200 0.423 0.000 2.259 249 E HA 0.548 4.964 4.350 0.110 0.000 0.281 249 E C -1.249 175.351 176.600 0.001 0.000 1.027 249 E CA -0.623 55.758 56.400 -0.032 0.000 0.838 249 E CB 1.269 30.916 29.700 -0.089 0.000 1.066 249 E HN 0.550 nan 8.360 nan 0.000 0.401 250 V N 1.778 121.639 119.914 -0.088 0.000 2.864 250 V HA 0.658 4.845 4.120 0.110 0.000 0.314 250 V C -0.602 175.469 176.094 -0.038 0.000 1.073 250 V CA -1.123 61.160 62.300 -0.028 0.000 0.956 250 V CB 1.790 33.611 31.823 -0.003 0.000 1.023 250 V HN 0.745 nan 8.190 nan 0.000 0.435 251 R N 2.711 123.236 120.500 0.041 0.000 2.445 251 R HA 0.672 5.078 4.340 0.110 0.000 0.308 251 R C -1.388 174.942 176.300 0.049 0.000 0.961 251 R CA -0.838 55.287 56.100 0.041 0.000 0.862 251 R CB 1.645 31.991 30.300 0.077 0.000 1.144 251 R HN 0.913 nan 8.270 nan 0.000 0.447 252 L N 4.656 125.893 121.223 0.024 0.000 2.255 252 L HA 0.333 4.739 4.340 0.110 0.000 0.289 252 L C -0.635 176.252 176.870 0.029 0.000 1.046 252 L CA -0.546 54.316 54.840 0.036 0.000 0.816 252 L CB 1.249 43.336 42.059 0.048 0.000 1.197 252 L HN 0.475 nan 8.230 nan 0.000 0.427 253 D N 2.776 123.192 120.400 0.027 0.000 2.308 253 D HA 0.272 4.978 4.640 0.110 0.000 0.242 253 D C -0.156 176.152 176.300 0.014 0.000 1.059 253 D CA -0.342 53.662 54.000 0.005 0.000 0.830 253 D CB 2.748 43.536 40.800 -0.019 0.000 1.161 253 D HN 0.032 nan 8.370 nan 0.000 0.494 254 V N 2.149 122.069 119.914 0.010 0.000 2.599 254 V HA 0.090 4.276 4.120 0.110 0.000 0.300 254 V C 0.637 176.735 176.094 0.007 0.000 1.034 254 V CA -0.282 62.026 62.300 0.012 0.000 1.115 254 V CB 0.884 32.713 31.823 0.010 0.000 0.934 254 V HN 0.351 nan 8.190 nan 0.000 0.485 255 V N 1.656 121.577 119.914 0.011 0.000 2.435 255 V HA 0.713 4.900 4.120 0.110 0.000 0.290 255 V C -0.480 175.618 176.094 0.007 0.000 1.030 255 V CA -0.691 61.614 62.300 0.007 0.000 0.881 255 V CB 1.642 33.471 31.823 0.010 0.000 0.983 255 V HN 0.740 nan 8.190 nan 0.000 0.445 256 D N 0.000 120.402 120.400 0.003 0.000 6.856 256 D HA 0.000 4.706 4.640 0.110 0.000 0.175 256 D CA 0.000 54.002 54.000 0.003 0.000 0.868 256 D CB 0.000 40.800 40.800 0.001 0.000 0.688 256 D HN 0.000 nan 8.370 nan 0.000 0.683