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 2w97_1_B DATA FIRST_RESID 30 DATA SEQUENCE NPEHYIKHPL QNRWALWFFK KXXXXXXXXN LRLISKFDTV EDFWALYNHI DATA SEQUENCE QLSSNLMPGC DYSLFKDGIE PMWEDEKNKR GGRWLITLNK QQRRSDLDRF DATA SEQUENCE WLETLLCLIG ESFDDYSDDV CGAVVNVRAK GDKIAIWTTE CENREAVTHI DATA SEQUENCE GRVYKERLGL PPKIVIGYQS HADTATKXXX TTKNRFVV 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 30 N HA 0.000 nan 4.740 nan 0.000 0.220 30 N C 0.000 175.574 175.510 0.106 0.000 1.280 30 N CA 0.000 53.163 53.050 0.188 0.000 0.885 30 N CB 0.000 38.653 38.487 0.276 0.000 1.341 31 P HA -0.077 nan 4.420 nan 0.000 0.220 31 P C 0.903 177.852 177.300 -0.585 0.000 1.148 31 P CA 0.841 63.623 63.100 -0.530 0.000 0.803 31 P CB 0.436 31.946 31.700 -0.317 0.000 0.782 32 E N -1.071 118.946 120.200 -0.306 0.000 2.267 32 E HA -0.222 4.128 4.350 0.001 0.000 0.197 32 E C 1.565 178.036 176.600 -0.215 0.000 0.998 32 E CA 1.110 57.351 56.400 -0.264 0.000 0.830 32 E CB -0.543 29.050 29.700 -0.180 0.000 0.751 32 E HN 0.407 nan 8.360 nan 0.000 0.491 33 H N -2.315 116.690 119.070 -0.108 0.000 2.457 33 H HA -0.108 4.448 4.556 0.001 0.000 0.294 33 H C 0.786 176.175 175.328 0.102 0.000 1.064 33 H CA 1.827 57.899 56.048 0.040 0.000 1.330 33 H CB 0.162 30.015 29.762 0.152 0.000 1.395 33 H HN 0.461 nan 8.280 nan 0.000 0.541 34 Y N -3.434 116.938 120.300 0.120 0.000 2.515 34 Y HA 0.372 4.922 4.550 0.001 0.000 0.267 34 Y C -0.138 175.784 175.900 0.036 0.000 1.058 34 Y CA -0.652 57.493 58.100 0.076 0.000 1.231 34 Y CB 0.104 38.603 38.460 0.065 0.000 1.350 34 Y HN -0.157 nan 8.280 nan 0.000 0.554 35 I N 2.922 123.290 120.570 -0.337 0.000 2.396 35 I HA 0.247 4.418 4.170 0.001 0.000 0.292 35 I C -0.107 175.908 176.117 -0.170 0.000 0.999 35 I CA -0.631 60.540 61.300 -0.215 0.000 1.310 35 I CB 1.422 39.218 38.000 -0.339 0.000 1.404 35 I HN 0.041 nan 8.210 nan 0.000 0.496 36 K N 4.011 124.385 120.400 -0.044 0.000 2.219 36 K HA 0.209 4.529 4.320 0.001 0.000 0.258 36 K C -0.779 175.789 176.600 -0.054 0.000 1.008 36 K CA -0.319 55.990 56.287 0.037 0.000 0.928 36 K CB 0.303 32.865 32.500 0.102 0.000 0.983 36 K HN 0.411 nan 8.250 nan 0.000 0.484 37 H N 2.357 121.452 119.070 0.042 0.000 2.820 37 H HA 0.158 4.715 4.556 0.001 0.000 0.278 37 H C -2.159 173.202 175.328 0.056 0.000 1.142 37 H CA -1.974 54.095 56.048 0.035 0.000 1.346 37 H CB 0.048 29.832 29.762 0.037 0.000 1.438 37 H HN 0.342 nan 8.280 nan 0.000 0.473 38 P HA 0.002 nan 4.420 nan 0.000 0.271 38 P C -0.193 177.174 177.300 0.112 0.000 1.216 38 P CA -0.140 63.020 63.100 0.099 0.000 0.776 38 P CB 1.319 33.049 31.700 0.050 0.000 0.881 39 L N 2.088 123.391 121.223 0.133 0.000 2.439 39 L HA 0.145 4.485 4.340 0.001 0.000 0.261 39 L C 2.257 179.184 176.870 0.095 0.000 1.153 39 L CA -0.391 54.533 54.840 0.140 0.000 0.808 39 L CB 0.318 42.521 42.059 0.240 0.000 1.126 39 L HN 0.335 nan 8.230 nan 0.000 0.460 40 Q N 1.715 121.569 119.800 0.091 0.000 2.096 40 Q HA -0.127 4.214 4.340 0.001 0.000 0.204 40 Q C -0.219 175.777 176.000 -0.007 0.000 0.982 40 Q CA 1.784 57.614 55.803 0.045 0.000 0.850 40 Q CB 0.065 28.835 28.738 0.054 0.000 0.901 40 Q HN 0.698 nan 8.270 nan 0.000 0.422 41 N N -0.900 117.795 118.700 -0.009 0.000 2.328 41 N HA 0.375 5.115 4.740 0.001 0.000 0.299 41 N C -1.448 173.855 175.510 -0.346 0.000 1.179 41 N CA -0.790 52.082 53.050 -0.297 0.000 0.793 41 N CB 1.529 39.585 38.487 -0.719 0.000 1.366 41 N HN -0.001 nan 8.380 nan 0.000 0.493 42 R N 0.657 120.901 120.500 -0.427 0.000 2.349 42 R HA 0.420 4.760 4.340 0.001 0.000 0.299 42 R C -1.469 174.480 176.300 -0.584 0.000 1.027 42 R CA -0.333 55.560 56.100 -0.346 0.000 0.958 42 R CB 0.641 30.824 30.300 -0.194 0.000 1.047 42 R HN 0.545 nan 8.270 nan 0.000 0.468 43 W N 2.373 123.373 121.300 -0.499 0.000 2.844 43 W HA 0.627 5.287 4.660 0.001 0.000 0.340 43 W C -0.829 175.422 176.519 -0.448 0.000 1.093 43 W CA -0.736 56.297 57.345 -0.520 0.000 1.212 43 W CB 2.181 31.142 29.460 -0.831 0.000 1.422 43 W HN 0.622 nan 8.180 nan 0.000 0.515 44 A N 3.005 125.896 122.820 0.118 0.000 2.318 44 A HA 0.716 5.036 4.320 0.001 0.000 0.317 44 A C -1.732 175.957 177.584 0.176 0.000 1.159 44 A CA -0.741 51.323 52.037 0.045 0.000 0.799 44 A CB 0.867 19.873 19.000 0.009 0.000 1.194 44 A HN 0.661 nan 8.150 nan 0.000 0.479 45 L N 2.663 123.960 121.223 0.123 0.000 2.276 45 L HA 0.746 5.087 4.340 0.001 0.000 0.286 45 L C -1.265 175.658 176.870 0.088 0.000 1.061 45 L CA -0.125 54.874 54.840 0.265 0.000 0.807 45 L CB 0.201 42.448 42.059 0.314 0.000 1.177 45 L HN 0.691 nan 8.230 nan 0.000 0.429 46 W N 4.688 126.210 121.300 0.370 0.000 2.706 46 W HA 0.521 5.182 4.660 0.001 0.000 0.346 46 W C -0.925 175.878 176.519 0.473 0.000 1.071 46 W CA -0.426 57.123 57.345 0.340 0.000 1.206 46 W CB 1.309 30.898 29.460 0.217 0.000 1.413 46 W HN 0.343 nan 8.180 nan 0.000 0.542 47 F N 3.340 123.591 119.950 0.501 0.000 2.495 47 F HA 0.673 5.200 4.527 0.001 0.000 0.327 47 F C -1.519 174.487 175.800 0.344 0.000 1.103 47 F CA -1.779 56.430 58.000 0.347 0.000 0.949 47 F CB 0.905 40.042 39.000 0.228 0.000 1.142 47 F HN 0.168 nan 8.300 nan 0.000 0.457 48 F N 6.525 126.034 119.950 -0.734 0.000 2.547 48 F HA 0.486 5.013 4.527 -0.000 0.000 0.316 48 F C -1.453 173.828 175.800 -0.865 0.000 1.121 48 F CA -0.731 56.933 58.000 -0.559 0.000 0.911 48 F CB 1.341 40.185 39.000 -0.260 0.000 1.179 48 F HN 0.410 nan 8.300 nan 0.000 0.443 49 K N 6.398 126.035 120.400 -1.272 0.000 2.358 49 K HA 0.391 4.712 4.320 0.001 0.000 0.260 49 K C -0.455 175.517 176.600 -1.045 0.000 0.956 49 K CA -0.466 55.271 56.287 -0.916 0.000 0.834 49 K CB 1.396 33.691 32.500 -0.341 0.000 1.102 49 K HN 0.883 nan 8.250 nan 0.000 0.431 60 L N 2.556 124.003 121.223 0.373 0.000 2.268 60 L HA 0.546 4.886 4.340 0.001 0.000 0.289 60 L C -0.243 176.869 176.870 0.404 0.000 1.064 60 L CA 0.104 55.198 54.840 0.424 0.000 0.824 60 L CB -0.074 42.138 42.059 0.254 0.000 1.202 60 L HN 0.398 nan 8.230 nan 0.000 0.433 61 R N 4.329 125.111 120.500 0.470 0.000 2.445 61 R HA 0.420 4.761 4.340 0.001 0.000 0.308 61 R C -1.115 175.432 176.300 0.413 0.000 0.961 61 R CA -1.206 55.138 56.100 0.406 0.000 0.862 61 R CB 1.826 32.330 30.300 0.339 0.000 1.144 61 R HN 0.501 nan 8.270 nan 0.000 0.447 62 L N 4.703 126.005 121.223 0.132 0.000 2.369 62 L HA 0.169 4.510 4.340 0.001 0.000 0.279 62 L C 0.690 177.475 176.870 -0.141 0.000 1.108 62 L CA 0.610 55.229 54.840 -0.368 0.000 0.852 62 L CB 0.396 42.059 42.059 -0.660 0.000 1.169 62 L HN 0.715 nan 8.230 nan 0.000 0.452 63 I N 2.242 122.757 120.570 -0.092 0.000 2.270 63 I HA 0.049 4.220 4.170 0.001 0.000 0.239 63 I C 0.886 176.982 176.117 -0.035 0.000 1.080 63 I CA 0.782 62.086 61.300 0.008 0.000 1.383 63 I CB -0.056 38.009 38.000 0.109 0.000 1.097 63 I HN 0.719 nan 8.210 nan 0.000 0.420 64 S N -0.725 114.951 115.700 -0.042 0.000 2.587 64 S HA 0.433 4.903 4.470 0.001 0.000 0.269 64 S C -1.453 173.169 174.600 0.037 0.000 1.154 64 S CA -0.847 57.358 58.200 0.008 0.000 0.824 64 S CB 1.445 64.685 63.200 0.067 0.000 1.118 64 S HN 0.030 nan 8.310 nan 0.000 0.462 65 K N 1.429 121.864 120.400 0.058 0.000 2.259 65 K HA 0.743 5.063 4.320 0.001 0.000 0.249 65 K C -1.302 175.409 176.600 0.185 0.000 0.942 65 K CA -0.609 55.705 56.287 0.044 0.000 0.816 65 K CB 1.522 34.001 32.500 -0.036 0.000 1.155 65 K HN 0.532 nan 8.250 nan 0.000 0.428 66 F N -0.552 119.461 119.950 0.106 0.000 2.662 66 F HA 0.464 4.991 4.527 0.001 0.000 0.312 66 F C -0.770 175.129 175.800 0.165 0.000 1.113 66 F CA -1.056 57.015 58.000 0.118 0.000 0.951 66 F CB 1.361 40.435 39.000 0.124 0.000 1.344 66 F HN 0.495 nan 8.300 nan 0.000 0.462 67 D N -0.982 119.604 120.400 0.309 0.000 2.704 67 D HA 0.201 4.841 4.640 0.001 0.000 0.291 67 D C -0.516 175.933 176.300 0.249 0.000 1.610 67 D CA 0.335 54.462 54.000 0.212 0.000 0.807 67 D CB -0.077 40.768 40.800 0.075 0.000 1.233 67 D HN 0.842 nan 8.370 nan 0.000 0.445 68 T N -3.515 111.237 114.554 0.329 0.000 2.896 68 T HA 0.459 4.809 4.350 0.001 0.000 0.297 68 T C 1.173 176.031 174.700 0.263 0.000 1.108 68 T CA -0.484 61.768 62.100 0.253 0.000 1.004 68 T CB 1.669 70.659 68.868 0.203 0.000 1.159 68 T HN -0.240 nan 8.240 nan 0.000 0.499 69 V N 1.263 121.301 119.914 0.206 0.000 2.324 69 V HA -0.157 3.964 4.120 0.001 0.000 0.250 69 V C 2.627 178.874 176.094 0.255 0.000 1.060 69 V CA 2.243 64.647 62.300 0.173 0.000 1.042 69 V CB -1.058 30.849 31.823 0.139 0.000 0.650 69 V HN 0.930 nan 8.190 nan 0.000 0.450 70 E N 0.117 120.463 120.200 0.244 0.000 2.072 70 E HA -0.167 4.184 4.350 0.001 0.000 0.191 70 E C 2.002 178.699 176.600 0.162 0.000 0.985 70 E CA 1.339 57.878 56.400 0.231 0.000 0.801 70 E CB -0.308 29.505 29.700 0.189 0.000 0.750 70 E HN 0.589 nan 8.360 nan 0.000 0.452 71 D N -0.272 120.206 120.400 0.131 0.000 2.224 71 D HA -0.125 4.516 4.640 0.001 0.000 0.205 71 D C 1.665 177.867 176.300 -0.164 0.000 0.965 71 D CA 0.456 54.491 54.000 0.058 0.000 0.852 71 D CB -0.185 40.710 40.800 0.159 0.000 0.947 71 D HN 0.140 nan 8.370 nan 0.000 0.494 72 F N 0.366 120.057 119.950 -0.431 0.000 2.075 72 F HA -0.181 4.347 4.527 0.001 0.000 0.297 72 F C 1.993 177.430 175.800 -0.605 0.000 1.113 72 F CA 1.498 58.896 58.000 -1.002 0.000 1.218 72 F CB -0.723 37.698 39.000 -0.965 0.000 0.984 72 F HN -0.075 nan 8.300 nan 0.000 0.472 73 W N 0.438 121.458 121.300 -0.466 0.000 2.363 73 W HA -0.070 4.590 4.660 0.001 0.000 0.296 73 W C 2.667 179.042 176.519 -0.239 0.000 1.212 73 W CA 1.360 58.455 57.345 -0.416 0.000 1.260 73 W CB -0.868 28.514 29.460 -0.130 0.000 1.131 73 W HN 0.149 nan 8.180 nan 0.000 0.530 74 A N 0.052 122.912 122.820 0.066 0.000 1.908 74 A HA -0.215 4.106 4.320 0.001 0.000 0.218 74 A C 1.896 179.495 177.584 0.025 0.000 1.181 74 A CA 1.740 53.829 52.037 0.086 0.000 0.627 74 A CB -0.944 18.078 19.000 0.037 0.000 0.818 74 A HN 0.288 nan 8.150 nan 0.000 0.445 75 L N -1.824 119.289 121.223 -0.182 0.000 2.027 75 L HA -0.097 4.244 4.340 0.001 0.000 0.206 75 L C 2.302 179.054 176.870 -0.196 0.000 1.074 75 L CA 2.330 57.041 54.840 -0.214 0.000 0.745 75 L CB -1.017 40.851 42.059 -0.318 0.000 0.898 75 L HN 0.505 nan 8.230 nan 0.000 0.433 76 Y N 0.530 120.517 120.300 -0.521 0.000 2.165 76 Y HA -0.272 4.279 4.550 0.001 0.000 0.286 76 Y C 2.253 178.075 175.900 -0.130 0.000 1.155 76 Y CA 2.146 59.979 58.100 -0.445 0.000 1.164 76 Y CB -0.277 37.689 38.460 -0.823 0.000 0.978 76 Y HN 0.369 nan 8.280 nan 0.000 0.513 77 N N -1.075 117.633 118.700 0.014 0.000 2.494 77 N HA -0.121 4.620 4.740 0.001 0.000 0.182 77 N C 1.165 176.607 175.510 -0.113 0.000 1.076 77 N CA 1.039 54.077 53.050 -0.019 0.000 0.908 77 N CB -0.327 38.194 38.487 0.057 0.000 0.967 77 N HN 0.605 nan 8.380 nan 0.000 0.449 78 H N -0.217 118.782 119.070 -0.119 0.000 2.592 78 H HA 0.180 4.737 4.556 0.001 0.000 0.265 78 H C 0.806 176.075 175.328 -0.098 0.000 0.955 78 H CA 0.036 56.030 56.048 -0.090 0.000 1.175 78 H CB 1.258 30.979 29.762 -0.069 0.000 1.433 78 H HN 0.226 nan 8.280 nan 0.000 0.537 79 I N -0.705 119.839 120.570 -0.044 0.000 2.607 79 I HA 0.266 4.437 4.170 0.001 0.000 0.305 79 I C -0.067 176.023 176.117 -0.045 0.000 0.995 79 I CA -1.232 60.047 61.300 -0.035 0.000 1.148 79 I CB 1.609 39.585 38.000 -0.040 0.000 1.323 79 I HN -0.255 nan 8.210 nan 0.000 0.461 80 Q N 4.007 123.844 119.800 0.062 0.000 2.315 80 Q HA 0.222 4.563 4.340 0.001 0.000 0.289 80 Q C -0.428 175.654 176.000 0.136 0.000 1.044 80 Q CA 0.208 56.060 55.803 0.081 0.000 0.920 80 Q CB 0.778 29.575 28.738 0.098 0.000 1.214 80 Q HN 0.575 nan 8.270 nan 0.000 0.392 81 L N 1.661 122.922 121.223 0.063 0.000 2.514 81 L HA -0.114 4.226 4.340 0.001 0.000 0.280 81 L C 1.688 178.681 176.870 0.206 0.000 1.223 81 L CA -0.019 54.895 54.840 0.124 0.000 0.864 81 L CB 0.103 42.217 42.059 0.093 0.000 1.118 81 L HN 0.709 nan 8.230 nan 0.000 0.494 82 S N 0.663 116.526 115.700 0.271 0.000 2.387 82 S HA -0.216 4.255 4.470 0.001 0.000 0.230 82 S C 1.928 176.576 174.600 0.079 0.000 1.035 82 S CA 1.733 60.033 58.200 0.167 0.000 1.014 82 S CB -0.242 62.995 63.200 0.062 0.000 0.836 82 S HN 0.920 nan 8.310 nan 0.000 0.466 83 S N 1.945 117.699 115.700 0.091 0.000 2.469 83 S HA 0.009 4.480 4.470 0.001 0.000 0.238 83 S C 1.130 175.755 174.600 0.041 0.000 0.998 83 S CA 0.706 58.940 58.200 0.056 0.000 0.957 83 S CB -0.287 62.947 63.200 0.057 0.000 0.764 83 S HN 0.411 nan 8.310 nan 0.000 0.514 84 N N 0.966 119.695 118.700 0.049 0.000 2.270 84 N HA 0.342 5.083 4.740 0.001 0.000 0.198 84 N C -0.209 175.315 175.510 0.024 0.000 1.117 84 N CA 0.022 53.091 53.050 0.032 0.000 0.845 84 N CB 0.105 38.610 38.487 0.031 0.000 0.980 84 N HN 0.459 nan 8.380 nan 0.000 0.486 85 L N 1.030 122.265 121.223 0.021 0.000 2.395 85 L HA 0.297 4.638 4.340 0.001 0.000 0.269 85 L C 0.928 177.800 176.870 0.004 0.000 1.133 85 L CA -0.348 54.497 54.840 0.008 0.000 0.812 85 L CB 0.655 42.697 42.059 -0.029 0.000 1.125 85 L HN -0.114 nan 8.230 nan 0.000 0.452 86 M N 2.523 122.130 119.600 0.012 0.000 2.239 86 M HA 0.177 4.657 4.480 0.001 0.000 0.348 86 M C -2.145 174.144 176.300 -0.017 0.000 1.239 86 M CA -1.539 53.761 55.300 0.001 0.000 1.114 86 M CB -0.157 32.447 32.600 0.006 0.000 1.641 86 M HN 0.181 nan 8.290 nan 0.000 0.453 87 P HA 0.000 nan 4.420 nan 0.000 0.261 87 P C 0.776 178.051 177.300 -0.041 0.000 1.173 87 P CA 1.048 64.133 63.100 -0.024 0.000 0.760 87 P CB 0.367 32.059 31.700 -0.013 0.000 0.783 88 G N 1.178 109.947 108.800 -0.052 0.000 2.201 88 G HA2 -0.197 3.763 3.960 0.001 0.000 0.212 88 G HA3 -0.197 3.763 3.960 0.001 0.000 0.212 88 G C 0.129 174.937 174.900 -0.152 0.000 0.994 88 G CA -0.288 44.765 45.100 -0.077 0.000 0.644 88 G HN 0.646 nan 8.290 nan 0.000 0.508 89 C N 1.911 121.108 119.300 -0.171 0.000 2.405 89 C HA 0.763 5.223 4.460 0.001 0.000 0.365 89 C C -0.253 174.574 174.990 -0.270 0.000 1.233 89 C CA -0.722 58.101 59.018 -0.325 0.000 2.230 89 C CB 1.133 28.741 27.740 -0.220 0.000 2.443 89 C HN 0.465 nan 8.230 nan 0.000 0.556 90 D N -0.029 120.158 120.400 -0.355 0.000 2.575 90 D HA 0.410 5.051 4.640 0.001 0.000 0.236 90 D C -1.125 175.045 176.300 -0.217 0.000 1.075 90 D CA -0.165 53.719 54.000 -0.194 0.000 0.860 90 D CB 1.154 41.953 40.800 -0.000 0.000 1.475 90 D HN 0.521 nan 8.370 nan 0.000 0.474 91 Y N 0.042 120.327 120.300 -0.024 0.000 2.420 91 Y HA 0.486 5.037 4.550 0.001 0.000 0.334 91 Y C 0.409 176.427 175.900 0.197 0.000 1.094 91 Y CA -0.486 57.707 58.100 0.155 0.000 1.126 91 Y CB 1.867 40.429 38.460 0.170 0.000 1.217 91 Y HN 0.113 nan 8.280 nan 0.000 0.462 92 S N 2.962 119.034 115.700 0.621 0.000 2.614 92 S HA 0.376 4.847 4.470 0.001 0.000 0.288 92 S C -1.686 173.380 174.600 0.776 0.000 1.137 92 S CA -0.613 57.964 58.200 0.629 0.000 0.992 92 S CB 1.511 64.970 63.200 0.432 0.000 1.026 92 S HN 0.471 nan 8.310 nan 0.000 0.486 93 L N 4.115 125.725 121.223 0.644 0.000 2.276 93 L HA 0.697 5.038 4.340 0.001 0.000 0.286 93 L C -1.802 175.318 176.870 0.417 0.000 1.024 93 L CA -0.077 55.067 54.840 0.508 0.000 0.826 93 L CB -0.100 42.094 42.059 0.225 0.000 1.211 93 L HN 0.546 nan 8.230 nan 0.000 0.422 94 F N 3.105 123.350 119.950 0.492 0.000 2.546 94 F HA 0.502 5.030 4.527 0.002 0.000 0.320 94 F C 0.374 176.352 175.800 0.296 0.000 1.076 94 F CA -0.864 57.367 58.000 0.385 0.000 0.928 94 F CB 1.682 40.813 39.000 0.218 0.000 1.189 94 F HN 0.269 nan 8.300 nan 0.000 0.465 95 K N 1.364 121.839 120.400 0.124 0.000 2.489 95 K HA -0.022 4.299 4.320 0.001 0.000 0.278 95 K C -0.557 176.010 176.600 -0.055 0.000 1.000 95 K CA 0.009 56.092 56.287 -0.340 0.000 1.012 95 K CB 0.200 32.418 32.500 -0.470 0.000 0.903 95 K HN 0.516 nan 8.250 nan 0.000 0.485 96 D N 1.318 121.629 120.400 -0.148 0.000 2.531 96 D HA 0.010 4.651 4.640 0.001 0.000 0.239 96 D C 1.037 177.332 176.300 -0.009 0.000 1.144 96 D CA 1.914 55.893 54.000 -0.035 0.000 0.869 96 D CB 0.300 41.038 40.800 -0.102 0.000 1.160 96 D HN 0.671 nan 8.370 nan 0.000 0.484 97 G N 2.973 111.809 108.800 0.060 0.000 2.176 97 G HA2 -0.213 3.747 3.960 0.001 0.000 0.232 97 G HA3 -0.213 3.747 3.960 0.001 0.000 0.232 97 G C 0.353 175.288 174.900 0.057 0.000 0.986 97 G CA 0.128 45.256 45.100 0.046 0.000 0.643 97 G HN 0.550 nan 8.290 nan 0.000 0.522 98 I N 1.142 121.772 120.570 0.101 0.000 2.382 98 I HA 0.415 4.585 4.170 0.001 0.000 0.286 98 I C 0.026 176.151 176.117 0.013 0.000 1.002 98 I CA -0.947 60.414 61.300 0.101 0.000 1.135 98 I CB 1.669 39.806 38.000 0.228 0.000 1.288 98 I HN -0.024 nan 8.210 nan 0.000 0.448 99 E N 8.432 128.540 120.200 -0.154 0.000 2.360 99 E HA 0.149 4.499 4.350 0.001 0.000 0.269 99 E C -1.951 174.168 176.600 -0.802 0.000 1.022 99 E CA -1.563 54.578 56.400 -0.431 0.000 0.887 99 E CB 0.677 30.168 29.700 -0.348 0.000 0.990 99 E HN 0.253 nan 8.360 nan 0.000 0.426 100 P HA 0.036 nan 4.420 nan 0.000 0.249 100 P C -1.000 175.673 177.300 -1.045 0.000 1.686 100 P CA 0.369 62.382 63.100 -1.812 0.000 0.873 100 P CB 0.031 30.799 31.700 -1.554 0.000 1.828 101 M N -0.034 119.195 119.600 -0.617 0.000 2.446 101 M HA 0.198 4.678 4.480 0.001 0.000 0.294 101 M C 1.113 177.426 176.300 0.023 0.000 1.158 101 M CA -1.088 54.067 55.300 -0.242 0.000 0.899 101 M CB 1.546 33.942 32.600 -0.340 0.000 1.687 101 M HN 0.109 nan 8.290 nan 0.000 0.455 102 W N 2.003 123.307 121.300 0.006 0.000 2.392 102 W HA -0.086 4.574 4.660 0.001 0.000 0.279 102 W C 0.399 176.838 176.519 -0.132 0.000 1.225 102 W CA 1.249 58.448 57.345 -0.243 0.000 1.233 102 W CB -0.611 28.512 29.460 -0.561 0.000 1.122 102 W HN 0.701 nan 8.180 nan 0.000 0.561 103 E N 1.135 120.814 120.200 -0.868 0.000 2.208 103 E HA -0.134 4.216 4.350 0.001 0.000 0.193 103 E C 0.949 177.326 176.600 -0.372 0.000 0.988 103 E CA 0.844 56.739 56.400 -0.841 0.000 0.828 103 E CB -0.621 28.591 29.700 -0.814 0.000 0.763 103 E HN 0.110 nan 8.360 nan 0.000 0.478 104 D N 1.118 121.371 120.400 -0.244 0.000 2.667 104 D HA -0.140 4.500 4.640 0.001 0.000 0.226 104 D C 0.770 177.038 176.300 -0.053 0.000 1.137 104 D CA 0.289 54.215 54.000 -0.124 0.000 0.855 104 D CB 0.690 41.443 40.800 -0.079 0.000 1.194 104 D HN 0.070 nan 8.370 nan 0.000 0.492 105 E N 3.280 123.459 120.200 -0.036 0.000 2.160 105 E HA -0.188 4.162 4.350 0.001 0.000 0.195 105 E C 1.475 178.106 176.600 0.051 0.000 0.991 105 E CA 1.018 57.418 56.400 -0.001 0.000 0.810 105 E CB 0.073 29.770 29.700 -0.004 0.000 0.742 105 E HN 0.495 nan 8.360 nan 0.000 0.466 106 K N 0.380 120.825 120.400 0.076 0.000 2.418 106 K HA 0.053 4.373 4.320 0.001 0.000 0.195 106 K C 1.206 177.932 176.600 0.209 0.000 1.035 106 K CA 0.249 56.613 56.287 0.129 0.000 1.003 106 K CB 0.225 32.802 32.500 0.128 0.000 0.793 106 K HN 0.077 nan 8.250 nan 0.000 0.494 107 N N 0.927 119.761 118.700 0.223 0.000 2.407 107 N HA -0.052 4.689 4.740 0.001 0.000 0.182 107 N C 1.559 177.271 175.510 0.337 0.000 1.079 107 N CA 0.382 53.634 53.050 0.337 0.000 0.882 107 N CB 0.215 38.922 38.487 0.367 0.000 1.106 107 N HN 0.295 nan 8.380 nan 0.000 0.461 108 K N 1.501 122.026 120.400 0.209 0.000 2.113 108 K HA -0.071 4.249 4.320 0.001 0.000 0.208 108 K C 1.384 178.151 176.600 0.280 0.000 1.047 108 K CA 1.239 57.674 56.287 0.247 0.000 0.928 108 K CB -0.116 32.420 32.500 0.059 0.000 0.716 108 K HN 0.011 nan 8.250 nan 0.000 0.446 109 R N 0.819 121.436 120.500 0.196 0.000 2.317 109 R HA 0.138 4.479 4.340 0.001 0.000 0.208 109 R C 1.021 177.403 176.300 0.136 0.000 0.914 109 R CA 0.127 56.315 56.100 0.146 0.000 1.060 109 R CB 0.759 31.122 30.300 0.105 0.000 1.015 109 R HN 0.357 nan 8.270 nan 0.000 0.498 110 G N -0.733 108.178 108.800 0.186 0.000 2.641 110 G HA2 0.604 4.565 3.960 0.001 0.000 0.239 110 G HA3 0.604 4.565 3.960 0.001 0.000 0.239 110 G C -0.195 174.557 174.900 -0.247 0.000 1.402 110 G CA -0.016 45.148 45.100 0.108 0.000 1.046 110 G HN 0.255 nan 8.290 nan 0.000 0.565 111 G N -1.371 107.104 108.800 -0.541 0.000 2.664 111 G HA2 0.618 4.578 3.960 0.001 0.000 0.303 111 G HA3 0.618 4.578 3.960 0.001 0.000 0.303 111 G C -1.396 172.729 174.900 -1.292 0.000 1.243 111 G CA -0.583 43.672 45.100 -1.409 0.000 0.826 111 G HN 0.887 nan 8.290 nan 0.000 0.498 112 R N -1.014 118.623 120.500 -1.437 0.000 2.651 112 R HA 0.383 4.724 4.340 0.001 0.000 0.278 112 R C -1.960 173.982 176.300 -0.596 0.000 1.010 112 R CA -0.956 54.729 56.100 -0.691 0.000 0.896 112 R CB 1.319 31.358 30.300 -0.436 0.000 1.211 112 R HN 0.516 nan 8.270 nan 0.000 0.456 113 W N 3.222 124.534 121.300 0.021 0.000 2.311 113 W HA 0.392 5.053 4.660 0.001 0.000 0.310 113 W C 0.037 176.674 176.519 0.196 0.000 1.274 113 W CA -0.510 56.946 57.345 0.184 0.000 1.215 113 W CB 1.055 30.692 29.460 0.294 0.000 1.227 113 W HN 0.206 nan 8.180 nan 0.000 0.523 114 L N 6.201 127.665 121.223 0.402 0.000 2.325 114 L HA 0.472 4.812 4.340 0.001 0.000 0.281 114 L C -0.714 176.325 176.870 0.282 0.000 1.004 114 L CA -0.896 54.115 54.840 0.284 0.000 0.823 114 L CB 0.844 42.985 42.059 0.136 0.000 1.236 114 L HN 0.235 nan 8.230 nan 0.000 0.415 115 I N 3.579 124.316 120.570 0.279 0.000 2.330 115 I HA 0.250 4.421 4.170 0.001 0.000 0.289 115 I C 0.505 176.746 176.117 0.206 0.000 1.001 115 I CA -0.302 61.128 61.300 0.217 0.000 1.193 115 I CB 1.474 39.605 38.000 0.217 0.000 1.345 115 I HN 0.494 nan 8.210 nan 0.000 0.461 116 T N 5.826 120.479 114.554 0.165 0.000 2.829 116 T HA 0.794 5.145 4.350 0.001 0.000 0.282 116 T C -0.447 174.335 174.700 0.136 0.000 0.990 116 T CA -0.683 61.499 62.100 0.137 0.000 1.028 116 T CB 1.539 70.467 68.868 0.101 0.000 0.951 116 T HN 0.379 nan 8.240 nan 0.000 0.460 117 L N 3.915 125.210 121.223 0.120 0.000 2.362 117 L HA 0.542 4.883 4.340 0.001 0.000 0.271 117 L C 0.776 177.683 176.870 0.061 0.000 1.002 117 L CA -1.226 53.672 54.840 0.097 0.000 0.818 117 L CB 1.858 43.978 42.059 0.101 0.000 1.298 117 L HN 0.856 nan 8.230 nan 0.000 0.420 118 N N 1.238 119.965 118.700 0.045 0.000 2.418 118 N HA 0.187 4.927 4.740 0.001 0.000 0.283 118 N C 0.300 175.821 175.510 0.020 0.000 1.267 118 N CA -0.835 52.233 53.050 0.030 0.000 0.975 118 N CB 1.492 39.994 38.487 0.026 0.000 1.167 118 N HN 0.561 nan 8.380 nan 0.000 0.581 119 K N -0.604 119.805 120.400 0.015 0.000 2.148 119 K HA -0.115 4.205 4.320 0.001 0.000 0.204 119 K C 1.861 178.462 176.600 0.003 0.000 1.050 119 K CA 1.187 57.480 56.287 0.009 0.000 0.942 119 K CB 0.078 32.583 32.500 0.009 0.000 0.724 119 K HN 0.475 nan 8.250 nan 0.000 0.446 120 Q N 0.523 120.324 119.800 0.001 0.000 2.124 120 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 120 Q C 1.878 177.866 176.000 -0.020 0.000 0.977 120 Q CA 1.478 57.278 55.803 -0.006 0.000 0.850 120 Q CB -0.082 28.654 28.738 -0.003 0.000 0.901 120 Q HN 0.480 nan 8.270 nan 0.000 0.429 121 Q N -0.070 119.717 119.800 -0.022 0.000 2.297 121 Q HA -0.067 4.273 4.340 0.001 0.000 0.204 121 Q C 2.043 178.009 176.000 -0.056 0.000 0.962 121 Q CA 0.479 56.248 55.803 -0.056 0.000 0.879 121 Q CB -0.105 28.608 28.738 -0.042 0.000 0.947 121 Q HN 0.244 nan 8.270 nan 0.000 0.462 122 R N 1.460 121.950 120.500 -0.018 0.000 2.094 122 R HA -0.234 4.106 4.340 0.001 0.000 0.239 122 R C 2.268 178.562 176.300 -0.010 0.000 1.137 122 R CA 1.906 58.004 56.100 -0.003 0.000 0.943 122 R CB -0.117 30.188 30.300 0.008 0.000 0.850 122 R HN 0.110 nan 8.270 nan 0.000 0.433 123 R N 0.022 120.513 120.500 -0.015 0.000 2.070 123 R HA -0.102 4.239 4.340 0.001 0.000 0.233 123 R C 2.105 178.386 176.300 -0.032 0.000 1.137 123 R CA 2.306 58.398 56.100 -0.014 0.000 0.945 123 R CB -0.158 30.135 30.300 -0.011 0.000 0.845 123 R HN 0.434 nan 8.270 nan 0.000 0.430 124 S N -1.381 114.281 115.700 -0.064 0.000 2.503 124 S HA 0.099 4.569 4.470 0.001 0.000 0.215 124 S C 0.654 175.145 174.600 -0.181 0.000 1.003 124 S CA 0.346 58.493 58.200 -0.089 0.000 0.910 124 S CB 0.543 63.697 63.200 -0.075 0.000 0.790 124 S HN 0.310 nan 8.310 nan 0.000 0.514 125 D N 0.270 120.504 120.400 -0.277 0.000 2.434 125 D HA 0.263 4.903 4.640 0.001 0.000 0.288 125 D C 1.526 177.553 176.300 -0.455 0.000 1.083 125 D CA -0.064 53.544 54.000 -0.653 0.000 0.903 125 D CB -0.401 39.808 40.800 -0.984 0.000 1.476 125 D HN 0.194 nan 8.370 nan 0.000 0.502 126 L N 1.848 122.984 121.223 -0.146 0.000 1.971 126 L HA -0.188 4.153 4.340 0.001 0.000 0.215 126 L C 1.332 178.333 176.870 0.220 0.000 1.072 126 L CA 2.071 56.951 54.840 0.067 0.000 0.758 126 L CB -0.470 41.631 42.059 0.070 0.000 0.889 126 L HN -0.106 nan 8.230 nan 0.000 0.433 127 D N -0.630 119.883 120.400 0.188 0.000 2.117 127 D HA -0.191 4.449 4.640 0.001 0.000 0.197 127 D C 2.230 178.732 176.300 0.336 0.000 0.987 127 D CA 1.739 55.918 54.000 0.298 0.000 0.829 127 D CB -0.241 40.696 40.800 0.228 0.000 0.961 127 D HN 0.572 nan 8.370 nan 0.000 0.460 128 R N 0.136 120.774 120.500 0.229 0.000 2.090 128 R HA -0.015 4.326 4.340 0.001 0.000 0.228 128 R C 2.416 178.964 176.300 0.415 0.000 1.110 128 R CA 0.757 57.012 56.100 0.259 0.000 0.973 128 R CB -1.013 29.393 30.300 0.176 0.000 0.869 128 R HN 0.204 nan 8.270 nan 0.000 0.440 129 F N 0.417 120.484 119.950 0.195 0.000 2.134 129 F HA -0.171 4.356 4.527 0.001 0.000 0.299 129 F C 2.475 178.464 175.800 0.316 0.000 1.097 129 F CA 0.425 58.550 58.000 0.208 0.000 1.264 129 F CB -0.214 38.903 39.000 0.194 0.000 1.001 129 F HN 0.161 nan 8.300 nan 0.000 0.479 130 W N 1.060 122.580 121.300 0.367 0.000 2.379 130 W HA -0.237 4.423 4.660 0.001 0.000 0.307 130 W C 2.208 178.863 176.519 0.227 0.000 1.200 130 W CA 0.815 58.336 57.345 0.293 0.000 1.297 130 W CB -0.427 29.211 29.460 0.296 0.000 1.140 130 W HN 0.030 nan 8.180 nan 0.000 0.507 131 L N 2.015 123.333 121.223 0.158 0.000 2.012 131 L HA -0.244 4.097 4.340 0.001 0.000 0.210 131 L C 2.333 179.118 176.870 -0.142 0.000 1.073 131 L CA 2.709 57.505 54.840 -0.073 0.000 0.748 131 L CB -1.431 40.655 42.059 0.046 0.000 0.891 131 L HN -0.049 nan 8.230 nan 0.000 0.431 132 E N -1.016 119.192 120.200 0.013 0.000 2.118 132 E HA -0.194 4.156 4.350 0.001 0.000 0.195 132 E C 2.020 178.580 176.600 -0.065 0.000 0.992 132 E CA 1.928 58.325 56.400 -0.006 0.000 0.804 132 E CB -0.342 29.407 29.700 0.083 0.000 0.741 132 E HN 0.570 nan 8.360 nan 0.000 0.458 133 T N 0.428 114.963 114.554 -0.031 0.000 2.777 133 T HA -0.073 4.277 4.350 0.001 0.000 0.266 133 T C 1.815 176.274 174.700 -0.400 0.000 1.040 133 T CA 1.170 63.220 62.100 -0.083 0.000 1.141 133 T CB -0.201 68.716 68.868 0.082 0.000 0.868 133 T HN 0.122 nan 8.240 nan 0.000 0.444 134 L N 0.473 121.329 121.223 -0.612 0.000 2.046 134 L HA -0.036 4.304 4.340 0.001 0.000 0.208 134 L C 2.479 178.898 176.870 -0.752 0.000 1.077 134 L CA 1.125 55.514 54.840 -0.752 0.000 0.747 134 L CB -0.632 40.999 42.059 -0.713 0.000 0.896 134 L HN 0.249 nan 8.230 nan 0.000 0.432 135 L N -1.212 119.656 121.223 -0.591 0.000 2.046 135 L HA -0.256 4.085 4.340 0.001 0.000 0.208 135 L C 2.755 179.349 176.870 -0.459 0.000 1.077 135 L CA 1.074 55.597 54.840 -0.528 0.000 0.747 135 L CB -0.741 41.127 42.059 -0.318 0.000 0.896 135 L HN 0.407 nan 8.230 nan 0.000 0.432 136 C N -0.413 118.646 119.300 -0.401 0.000 2.413 136 C HA -0.163 4.297 4.460 0.001 0.000 0.276 136 C C 2.712 177.395 174.990 -0.511 0.000 1.248 136 C CA 0.443 59.170 59.018 -0.484 0.000 1.742 136 C CB -0.705 26.801 27.740 -0.390 0.000 2.017 136 C HN 0.374 nan 8.230 nan 0.000 0.481 137 L N 1.078 122.019 121.223 -0.470 0.000 2.007 137 L HA -0.023 4.318 4.340 0.001 0.000 0.205 137 L C 2.375 178.924 176.870 -0.535 0.000 1.073 137 L CA 1.912 56.469 54.840 -0.473 0.000 0.744 137 L CB -0.836 40.773 42.059 -0.751 0.000 0.898 137 L HN 0.429 nan 8.230 nan 0.000 0.435 138 I N -3.388 116.698 120.570 -0.806 0.000 2.493 138 I HA -0.009 4.161 4.170 0.001 0.000 0.254 138 I C 1.952 177.911 176.117 -0.264 0.000 1.160 138 I CA 1.495 62.429 61.300 -0.611 0.000 1.445 138 I CB -0.953 36.548 38.000 -0.831 0.000 1.086 138 I HN 0.173 nan 8.210 nan 0.000 0.433 139 G N 0.329 108.939 108.800 -0.316 0.000 2.985 139 G HA2 0.035 3.995 3.960 0.001 0.000 0.209 139 G HA3 0.035 3.995 3.960 0.001 0.000 0.209 139 G C 0.370 175.174 174.900 -0.159 0.000 1.165 139 G CA -0.070 44.903 45.100 -0.211 0.000 0.776 139 G HN 0.518 nan 8.290 nan 0.000 0.541 140 E N 0.161 120.276 120.200 -0.142 0.000 2.230 140 E HA -0.172 4.178 4.350 0.001 0.000 0.206 140 E C 0.983 177.471 176.600 -0.186 0.000 1.309 140 E CA 0.793 57.142 56.400 -0.085 0.000 0.697 140 E CB -2.090 27.615 29.700 0.008 0.000 1.146 140 E HN 0.421 nan 8.360 nan 0.000 0.363 141 S N -1.211 114.227 115.700 -0.437 0.000 2.607 141 S HA 0.034 4.504 4.470 0.001 0.000 0.224 141 S C 0.965 175.299 174.600 -0.444 0.000 0.969 141 S CA 0.215 58.118 58.200 -0.495 0.000 0.927 141 S CB -0.120 62.695 63.200 -0.642 0.000 0.772 141 S HN 0.353 nan 8.310 nan 0.000 0.533 142 F N 1.938 121.920 119.950 0.053 0.000 2.668 142 F HA 0.209 4.736 4.527 0.001 0.000 0.297 142 F C 0.762 176.715 175.800 0.256 0.000 1.124 142 F CA -0.658 57.429 58.000 0.144 0.000 1.353 142 F CB -0.269 38.817 39.000 0.144 0.000 0.992 142 F HN -0.013 nan 8.300 nan 0.000 0.524 143 D N 0.170 120.703 120.400 0.222 0.000 3.639 143 D HA -0.284 4.356 4.640 0.001 0.000 0.162 143 D C 0.473 176.771 176.300 -0.003 0.000 1.054 143 D CA 1.434 55.493 54.000 0.098 0.000 1.085 143 D CB -0.722 40.150 40.800 0.120 0.000 0.547 143 D HN 0.140 nan 8.370 nan 0.000 0.595 144 D N -0.226 120.045 120.400 -0.215 0.000 2.350 144 D HA -0.083 4.557 4.640 0.001 0.000 0.216 144 D C 1.495 177.579 176.300 -0.359 0.000 0.968 144 D CA 0.967 54.750 54.000 -0.361 0.000 0.894 144 D CB -0.213 40.255 40.800 -0.554 0.000 0.909 144 D HN 0.431 nan 8.370 nan 0.000 0.520 145 Y N -0.220 120.142 120.300 0.104 0.000 2.485 145 Y HA 0.136 4.686 4.550 0.001 0.000 0.260 145 Y C 2.292 178.304 175.900 0.187 0.000 1.173 145 Y CA -0.296 57.879 58.100 0.126 0.000 1.252 145 Y CB 0.543 39.086 38.460 0.138 0.000 1.123 145 Y HN -0.186 nan 8.280 nan 0.000 0.524 146 S N 0.157 116.051 115.700 0.322 0.000 2.423 146 S HA -0.175 4.295 4.470 0.001 0.000 0.231 146 S C 1.341 176.073 174.600 0.220 0.000 1.014 146 S CA 1.290 59.685 58.200 0.325 0.000 0.965 146 S CB -0.208 63.131 63.200 0.232 0.000 0.785 146 S HN 0.483 nan 8.310 nan 0.000 0.495 147 D N 1.301 121.791 120.400 0.150 0.000 2.182 147 D HA -0.094 4.547 4.640 0.001 0.000 0.201 147 D C 1.283 177.657 176.300 0.124 0.000 0.986 147 D CA 1.001 55.063 54.000 0.103 0.000 0.847 147 D CB -0.267 40.575 40.800 0.070 0.000 0.942 147 D HN 0.314 nan 8.370 nan 0.000 0.467 148 D N -0.915 119.584 120.400 0.165 0.000 2.317 148 D HA -0.009 4.632 4.640 0.001 0.000 0.211 148 D C 0.005 176.401 176.300 0.161 0.000 0.966 148 D CA 0.128 54.218 54.000 0.149 0.000 0.876 148 D CB 0.426 41.307 40.800 0.135 0.000 0.927 148 D HN -0.002 nan 8.370 nan 0.000 0.519 149 V N 0.717 120.743 119.914 0.186 0.000 2.572 149 V HA -0.050 4.071 4.120 0.001 0.000 0.291 149 V C 1.157 177.363 176.094 0.186 0.000 1.039 149 V CA -0.173 62.252 62.300 0.207 0.000 1.055 149 V CB 1.420 33.415 31.823 0.287 0.000 0.969 149 V HN 0.325 nan 8.190 nan 0.000 0.482 150 C N 3.140 122.558 119.300 0.197 0.000 2.487 150 C HA 0.635 5.096 4.460 0.001 0.000 0.311 150 C C 1.242 176.186 174.990 -0.077 0.000 1.367 150 C CA 0.516 59.645 59.018 0.185 0.000 1.865 150 C CB -0.378 27.610 27.740 0.412 0.000 2.277 150 C HN 1.106 nan 8.230 nan 0.000 0.521 151 G N -0.696 107.891 108.800 -0.355 0.000 2.341 151 G HA2 0.593 4.554 3.960 0.001 0.000 0.299 151 G HA3 0.593 4.554 3.960 0.001 0.000 0.299 151 G C -2.222 172.325 174.900 -0.589 0.000 1.274 151 G CA 0.333 44.898 45.100 -0.892 0.000 0.853 151 G HN 0.670 nan 8.290 nan 0.000 0.493 152 A N -1.312 121.207 122.820 -0.502 0.000 2.539 152 A HA 0.872 5.193 4.320 0.001 0.000 0.296 152 A C -1.331 176.404 177.584 0.253 0.000 1.073 152 A CA -0.568 51.469 52.037 0.001 0.000 0.700 152 A CB 2.056 21.133 19.000 0.128 0.000 1.296 152 A HN 1.708 nan 8.150 nan 0.000 0.405 153 V N 1.108 121.230 119.914 0.347 0.000 2.638 153 V HA 0.593 4.713 4.120 0.001 0.000 0.306 153 V C -0.530 175.636 176.094 0.120 0.000 1.052 153 V CA -0.705 61.746 62.300 0.253 0.000 0.885 153 V CB 1.546 33.468 31.823 0.165 0.000 0.999 153 V HN 0.985 nan 8.190 nan 0.000 0.424 154 V N 5.045 124.756 119.914 -0.339 0.000 2.370 154 V HA 0.546 4.666 4.120 0.001 0.000 0.279 154 V C -0.260 175.734 176.094 -0.167 0.000 1.029 154 V CA -0.288 61.787 62.300 -0.375 0.000 0.870 154 V CB 1.507 32.774 31.823 -0.927 0.000 0.984 154 V HN 1.020 nan 8.190 nan 0.000 0.451 155 N N 4.945 123.623 118.700 -0.036 0.000 2.437 155 N HA 0.523 5.264 4.740 0.001 0.000 0.259 155 N C -0.989 174.507 175.510 -0.023 0.000 0.983 155 N CA -0.534 52.510 53.050 -0.010 0.000 0.937 155 N CB 2.010 40.529 38.487 0.055 0.000 1.122 155 N HN 0.496 nan 8.380 nan 0.000 0.499 156 V N 3.301 123.183 119.914 -0.054 0.000 2.383 156 V HA 0.471 4.592 4.120 0.001 0.000 0.275 156 V C 0.150 176.232 176.094 -0.019 0.000 1.036 156 V CA -0.371 61.908 62.300 -0.036 0.000 0.889 156 V CB 0.272 32.063 31.823 -0.053 0.000 0.985 156 V HN 0.628 nan 8.190 nan 0.000 0.459 157 R N 2.965 123.465 120.500 -0.000 0.000 2.698 157 R HA 0.583 4.924 4.340 0.001 0.000 0.275 157 R C 0.781 177.086 176.300 0.008 0.000 1.001 157 R CA -0.314 55.789 56.100 0.005 0.000 0.896 157 R CB 1.893 32.204 30.300 0.018 0.000 1.218 157 R HN 0.636 nan 8.270 nan 0.000 0.462 158 A N 2.241 125.064 122.820 0.005 0.000 2.019 158 A HA -0.167 4.154 4.320 0.001 0.000 0.219 158 A C 1.317 178.908 177.584 0.010 0.000 1.164 158 A CA 1.541 53.582 52.037 0.006 0.000 0.644 158 A CB -0.176 18.826 19.000 0.003 0.000 0.805 158 A HN 0.569 nan 8.150 nan 0.000 0.449 159 K N -0.894 119.514 120.400 0.014 0.000 2.397 159 K HA 0.350 4.670 4.320 0.001 0.000 0.202 159 K C 0.230 176.844 176.600 0.023 0.000 1.022 159 K CA 0.655 56.952 56.287 0.016 0.000 1.141 159 K CB -0.303 32.206 32.500 0.015 0.000 0.857 159 K HN 0.949 nan 8.250 nan 0.000 0.514 160 G N 2.011 110.826 108.800 0.026 0.000 3.160 160 G HA2 -0.066 3.895 3.960 0.001 0.000 0.573 160 G HA3 -0.066 3.895 3.960 0.001 0.000 0.573 160 G C -1.567 173.360 174.900 0.044 0.000 1.286 160 G CA -0.960 44.161 45.100 0.036 0.000 1.151 160 G HN 0.136 nan 8.290 nan 0.000 0.555 161 D N 1.277 121.706 120.400 0.048 0.000 2.382 161 D HA 0.416 5.056 4.640 0.001 0.000 0.240 161 D C 0.576 176.929 176.300 0.088 0.000 1.146 161 D CA 0.532 54.566 54.000 0.056 0.000 0.897 161 D CB 1.262 42.093 40.800 0.050 0.000 1.197 161 D HN 0.452 nan 8.370 nan 0.000 0.432 162 K N 0.823 121.281 120.400 0.098 0.000 2.427 162 K HA 0.592 4.912 4.320 0.001 0.000 0.252 162 K C -0.617 176.092 176.600 0.181 0.000 0.931 162 K CA -0.618 55.756 56.287 0.145 0.000 0.793 162 K CB 2.049 34.633 32.500 0.139 0.000 1.211 162 K HN 0.281 nan 8.250 nan 0.000 0.426 163 I N 1.616 122.347 120.570 0.268 0.000 2.569 163 I HA 0.678 4.849 4.170 0.001 0.000 0.296 163 I C -0.847 175.529 176.117 0.431 0.000 1.028 163 I CA -0.882 60.640 61.300 0.371 0.000 1.082 163 I CB 2.144 40.443 38.000 0.498 0.000 1.264 163 I HN 0.663 nan 8.210 nan 0.000 0.429 164 A N 6.306 129.422 122.820 0.494 0.000 2.517 164 A HA 0.732 5.053 4.320 0.001 0.000 0.297 164 A C -1.154 176.736 177.584 0.511 0.000 1.050 164 A CA -0.398 51.950 52.037 0.518 0.000 0.694 164 A CB 1.244 20.563 19.000 0.532 0.000 1.277 164 A HN 0.628 nan 8.150 nan 0.000 0.400 165 I N 2.123 122.938 120.570 0.409 0.000 2.321 165 I HA 0.273 4.443 4.170 0.001 0.000 0.291 165 I C -0.869 175.523 176.117 0.458 0.000 0.998 165 I CA -0.316 61.144 61.300 0.267 0.000 1.227 165 I CB 0.996 38.941 38.000 -0.093 0.000 1.368 165 I HN 0.647 nan 8.210 nan 0.000 0.466 166 W N 5.493 126.858 121.300 0.109 0.000 2.351 166 W HA 0.427 5.087 4.660 0.000 0.000 0.311 166 W C 0.650 177.271 176.519 0.171 0.000 1.168 166 W CA -0.682 56.776 57.345 0.189 0.000 1.200 166 W CB 1.258 30.914 29.460 0.327 0.000 1.221 166 W HN 0.380 nan 8.180 nan 0.000 0.519 167 T N -1.471 113.300 114.554 0.362 0.000 2.930 167 T HA 0.300 4.650 4.350 0.001 0.000 0.290 167 T C 0.594 175.457 174.700 0.271 0.000 1.052 167 T CA -0.450 61.821 62.100 0.286 0.000 1.017 167 T CB 1.952 70.950 68.868 0.217 0.000 1.137 167 T HN 0.312 nan 8.240 nan 0.000 0.511 168 T N -0.317 114.367 114.554 0.217 0.000 2.985 168 T HA 0.130 4.481 4.350 0.001 0.000 0.266 168 T C 0.111 174.907 174.700 0.160 0.000 1.076 168 T CA 0.985 63.206 62.100 0.202 0.000 1.135 168 T CB -0.374 68.592 68.868 0.163 0.000 0.890 168 T HN 0.738 nan 8.240 nan 0.000 0.480 169 E N -0.054 120.221 120.200 0.125 0.000 2.378 169 E HA 0.253 4.604 4.350 0.001 0.000 0.282 169 E C 0.682 177.325 176.600 0.070 0.000 0.910 169 E CA -0.509 55.946 56.400 0.093 0.000 0.816 169 E CB -0.085 29.656 29.700 0.069 0.000 1.359 169 E HN 0.234 nan 8.360 nan 0.000 0.397 170 C N 3.122 122.490 119.300 0.113 0.000 2.456 170 C HA 0.176 4.637 4.460 0.001 0.000 0.279 170 C C 1.425 176.499 174.990 0.139 0.000 1.427 170 C CA -0.127 58.986 59.018 0.158 0.000 1.778 170 C CB -0.166 27.753 27.740 0.297 0.000 1.842 170 C HN 0.608 nan 8.230 nan 0.000 0.531 171 E N 1.535 121.786 120.200 0.084 0.000 2.427 171 E HA 0.008 4.359 4.350 0.001 0.000 0.196 171 E C -0.164 176.463 176.600 0.045 0.000 1.028 171 E CA 0.393 56.836 56.400 0.073 0.000 0.864 171 E CB -0.511 29.215 29.700 0.044 0.000 0.813 171 E HN 0.670 nan 8.360 nan 0.000 0.514 172 N N 1.844 120.539 118.700 -0.007 0.000 2.671 172 N HA 0.057 4.798 4.740 0.001 0.000 0.274 172 N C 0.915 176.315 175.510 -0.183 0.000 1.188 172 N CA 0.081 53.089 53.050 -0.069 0.000 1.065 172 N CB 0.255 38.701 38.487 -0.067 0.000 1.415 172 N HN 0.102 nan 8.380 nan 0.000 0.511 173 R N 0.813 121.254 120.500 -0.098 0.000 2.073 173 R HA -0.173 4.167 4.340 0.001 0.000 0.234 173 R C 1.676 177.778 176.300 -0.331 0.000 1.134 173 R CA 1.240 57.261 56.100 -0.131 0.000 0.952 173 R CB 0.011 30.381 30.300 0.117 0.000 0.850 173 R HN 0.419 nan 8.270 nan 0.000 0.433 174 E N 1.028 121.072 120.200 -0.260 0.000 2.051 174 E HA -0.180 4.170 4.350 0.001 0.000 0.192 174 E C 1.895 178.096 176.600 -0.666 0.000 0.991 174 E CA 1.609 57.801 56.400 -0.346 0.000 0.799 174 E CB -0.191 29.360 29.700 -0.247 0.000 0.748 174 E HN 0.322 nan 8.360 nan 0.000 0.449 175 A N 0.286 122.599 122.820 -0.845 0.000 1.873 175 A HA -0.207 4.114 4.320 0.001 0.000 0.218 175 A C 2.552 179.838 177.584 -0.498 0.000 1.193 175 A CA 2.039 53.524 52.037 -0.920 0.000 0.629 175 A CB -1.078 17.674 19.000 -0.414 0.000 0.826 175 A HN 0.228 nan 8.150 nan 0.000 0.447 176 V N -0.380 119.218 119.914 -0.526 0.000 2.343 176 V HA -0.236 3.884 4.120 0.001 0.000 0.247 176 V C 2.755 178.658 176.094 -0.318 0.000 1.051 176 V CA 2.505 64.457 62.300 -0.579 0.000 1.036 176 V CB -1.290 29.734 31.823 -1.333 0.000 0.654 176 V HN 0.634 nan 8.190 nan 0.000 0.451 177 T N -1.259 113.024 114.554 -0.451 0.000 2.746 177 T HA -0.248 4.102 4.350 0.001 0.000 0.267 177 T C 1.871 176.483 174.700 -0.147 0.000 1.039 177 T CA 2.114 64.092 62.100 -0.204 0.000 1.142 177 T CB -0.337 68.427 68.868 -0.174 0.000 0.866 177 T HN 0.701 nan 8.240 nan 0.000 0.444 178 H N 0.827 119.741 119.070 -0.260 0.000 2.326 178 H HA 0.087 4.644 4.556 0.001 0.000 0.301 178 H C 2.058 177.294 175.328 -0.153 0.000 1.081 178 H CA 1.383 57.344 56.048 -0.146 0.000 1.334 178 H CB -0.510 29.213 29.762 -0.065 0.000 1.385 178 H HN 0.292 nan 8.280 nan 0.000 0.504 179 I N 0.123 120.523 120.570 -0.284 0.000 2.151 179 I HA -0.280 3.890 4.170 0.001 0.000 0.243 179 I C 2.762 178.456 176.117 -0.706 0.000 1.080 179 I CA 1.477 62.375 61.300 -0.671 0.000 1.339 179 I CB -0.713 36.902 38.000 -0.641 0.000 1.039 179 I HN 0.507 nan 8.210 nan 0.000 0.409 180 G N 0.509 108.867 108.800 -0.738 0.000 2.446 180 G HA2 -0.255 3.706 3.960 0.001 0.000 0.217 180 G HA3 -0.255 3.706 3.960 0.001 0.000 0.217 180 G C 1.801 176.243 174.900 -0.764 0.000 1.168 180 G CA 0.728 44.974 45.100 -1.423 0.000 0.771 180 G HN 0.311 nan 8.290 nan 0.000 0.551 181 R N -0.387 119.835 120.500 -0.464 0.000 2.066 181 R HA 0.018 4.358 4.340 0.001 0.000 0.232 181 R C 2.718 178.886 176.300 -0.220 0.000 1.131 181 R CA 1.127 57.054 56.100 -0.288 0.000 0.955 181 R CB -0.582 29.606 30.300 -0.187 0.000 0.851 181 R HN 0.288 nan 8.270 nan 0.000 0.432 182 V N 0.307 120.093 119.914 -0.213 0.000 2.343 182 V HA -0.273 3.847 4.120 0.001 0.000 0.247 182 V C 2.005 178.147 176.094 0.080 0.000 1.051 182 V CA 1.665 63.933 62.300 -0.053 0.000 1.036 182 V CB -0.663 31.185 31.823 0.041 0.000 0.654 182 V HN 0.292 nan 8.190 nan 0.000 0.451 183 Y N 1.429 121.694 120.300 -0.060 0.000 2.097 183 Y HA -0.263 4.287 4.550 0.001 0.000 0.282 183 Y C 2.627 178.423 175.900 -0.174 0.000 1.152 183 Y CA 2.090 60.158 58.100 -0.053 0.000 1.136 183 Y CB -0.572 37.776 38.460 -0.186 0.000 0.975 183 Y HN 0.205 nan 8.280 nan 0.000 0.498 184 K N 0.235 120.455 120.400 -0.301 0.000 2.044 184 K HA -0.230 4.091 4.320 0.001 0.000 0.210 184 K C 1.961 178.413 176.600 -0.247 0.000 1.049 184 K CA 2.147 58.220 56.287 -0.357 0.000 0.927 184 K CB -0.219 32.102 32.500 -0.298 0.000 0.713 184 K HN 0.475 nan 8.250 nan 0.000 0.443 185 E N -0.238 119.865 120.200 -0.161 0.000 2.150 185 E HA -0.129 4.221 4.350 0.001 0.000 0.193 185 E C 2.156 178.698 176.600 -0.097 0.000 0.985 185 E CA 0.467 56.802 56.400 -0.109 0.000 0.814 185 E CB 0.088 29.742 29.700 -0.077 0.000 0.752 185 E HN 0.203 nan 8.360 nan 0.000 0.466 186 R N 0.537 120.984 120.500 -0.088 0.000 2.115 186 R HA -0.033 4.308 4.340 0.001 0.000 0.230 186 R C 2.164 178.391 176.300 -0.121 0.000 1.111 186 R CA 0.693 56.753 56.100 -0.067 0.000 0.976 186 R CB -0.276 30.026 30.300 0.002 0.000 0.870 186 R HN 0.262 nan 8.270 nan 0.000 0.445 187 L N -0.512 120.550 121.223 -0.268 0.000 2.558 187 L HA 0.132 4.473 4.340 0.001 0.000 0.225 187 L C 1.004 177.734 176.870 -0.234 0.000 1.128 187 L CA 0.521 55.099 54.840 -0.437 0.000 0.868 187 L CB -0.159 41.342 42.059 -0.931 0.000 1.006 187 L HN 0.326 nan 8.230 nan 0.000 0.454 188 G N 1.153 109.872 108.800 -0.136 0.000 2.198 188 G HA2 -0.285 3.676 3.960 0.001 0.000 0.260 188 G HA3 -0.285 3.676 3.960 0.001 0.000 0.260 188 G C 0.158 175.039 174.900 -0.033 0.000 1.025 188 G CA -0.149 44.924 45.100 -0.045 0.000 0.769 188 G HN 0.250 nan 8.290 nan 0.000 0.507 189 L N 1.648 122.811 121.223 -0.100 0.000 2.410 189 L HA 0.326 4.666 4.340 0.001 0.000 0.273 189 L C -0.944 175.903 176.870 -0.039 0.000 1.152 189 L CA -1.786 53.017 54.840 -0.061 0.000 0.855 189 L CB 0.471 42.456 42.059 -0.124 0.000 1.129 189 L HN 0.052 nan 8.230 nan 0.000 0.463 190 P HA 0.148 nan 4.420 nan 0.000 0.272 190 P C -2.296 174.997 177.300 -0.011 0.000 1.223 190 P CA -1.507 61.590 63.100 -0.004 0.000 0.784 190 P CB 0.281 31.988 31.700 0.011 0.000 0.923 191 P HA -0.179 nan 4.420 nan 0.000 0.217 191 P C 1.613 178.913 177.300 0.001 0.000 1.148 191 P CA 1.800 64.894 63.100 -0.009 0.000 0.828 191 P CB -0.051 31.646 31.700 -0.005 0.000 0.783 192 K N -0.688 119.716 120.400 0.006 0.000 2.152 192 K HA -0.123 4.197 4.320 0.001 0.000 0.206 192 K C 0.948 177.558 176.600 0.017 0.000 1.048 192 K CA 0.657 56.952 56.287 0.013 0.000 0.933 192 K CB -0.344 32.165 32.500 0.015 0.000 0.721 192 K HN 0.142 nan 8.250 nan 0.000 0.447 193 I N 1.908 122.487 120.570 0.016 0.000 2.472 193 I HA 0.082 4.252 4.170 0.001 0.000 0.290 193 I C -0.995 175.135 176.117 0.021 0.000 1.016 193 I CA -0.226 61.088 61.300 0.023 0.000 1.348 193 I CB 1.489 39.504 38.000 0.025 0.000 1.417 193 I HN -0.221 nan 8.210 nan 0.000 0.521 194 V N 8.070 128.009 119.914 0.041 0.000 2.588 194 V HA 0.415 4.536 4.120 0.001 0.000 0.304 194 V C -0.027 176.124 176.094 0.094 0.000 1.042 194 V CA -0.613 61.724 62.300 0.062 0.000 0.877 194 V CB 1.964 33.829 31.823 0.070 0.000 0.996 194 V HN 0.624 nan 8.190 nan 0.000 0.425 195 I N 1.917 122.567 120.570 0.133 0.000 2.562 195 I HA 0.995 5.165 4.170 0.001 0.000 0.301 195 I C 0.309 176.677 176.117 0.419 0.000 1.003 195 I CA -0.479 60.956 61.300 0.226 0.000 1.127 195 I CB 2.082 40.190 38.000 0.180 0.000 1.304 195 I HN 0.623 nan 8.210 nan 0.000 0.446 196 G N 3.399 112.418 108.800 0.364 0.000 2.420 196 G HA2 0.476 4.437 3.960 0.001 0.000 0.331 196 G HA3 0.476 4.437 3.960 0.001 0.000 0.331 196 G C -2.031 172.928 174.900 0.100 0.000 1.168 196 G CA -0.593 44.663 45.100 0.260 0.000 0.936 196 G HN 0.704 nan 8.290 nan 0.000 0.479 197 Y N 0.898 120.920 120.300 -0.464 0.000 2.331 197 Y HA 0.565 5.115 4.550 0.001 0.000 0.338 197 Y C 0.033 175.678 175.900 -0.425 0.000 0.976 197 Y CA -0.617 56.985 58.100 -0.829 0.000 1.137 197 Y CB 1.444 38.963 38.460 -1.569 0.000 1.172 197 Y HN 0.456 nan 8.280 nan 0.000 0.478 198 Q N 3.546 122.886 119.800 -0.767 0.000 2.333 198 Q HA 0.372 4.712 4.340 0.001 0.000 0.267 198 Q C -0.682 174.847 176.000 -0.784 0.000 1.012 198 Q CA -1.010 54.459 55.803 -0.557 0.000 0.824 198 Q CB 1.895 30.397 28.738 -0.393 0.000 1.290 198 Q HN 0.786 nan 8.270 nan 0.000 0.449 199 S N 1.427 116.828 115.700 -0.498 0.000 2.564 199 S HA 0.091 4.562 4.470 0.001 0.000 0.278 199 S C 0.623 174.914 174.600 -0.516 0.000 1.333 199 S CA -0.354 57.559 58.200 -0.478 0.000 1.048 199 S CB 0.554 63.630 63.200 -0.207 0.000 0.900 199 S HN 0.643 nan 8.310 nan 0.000 0.505 200 H N 2.881 121.691 119.070 -0.433 0.000 2.387 200 H HA -0.055 4.502 4.556 0.001 0.000 0.299 200 H C 2.415 177.283 175.328 -0.766 0.000 1.090 200 H CA 1.817 57.501 56.048 -0.607 0.000 1.332 200 H CB -0.962 28.548 29.762 -0.420 0.000 1.386 200 H HN 0.838 nan 8.280 nan 0.000 0.516 201 A N 1.241 123.855 122.820 -0.344 0.000 1.902 201 A HA -0.166 4.154 4.320 0.001 0.000 0.217 201 A C 2.075 179.481 177.584 -0.298 0.000 1.181 201 A CA 1.784 53.634 52.037 -0.310 0.000 0.623 201 A CB -0.247 18.727 19.000 -0.043 0.000 0.818 201 A HN 0.256 nan 8.150 nan 0.000 0.443 202 D N -0.364 119.884 120.400 -0.253 0.000 2.097 202 D HA -0.100 4.541 4.640 0.001 0.000 0.195 202 D C 2.080 178.229 176.300 -0.251 0.000 0.989 202 D CA 1.935 55.804 54.000 -0.218 0.000 0.827 202 D CB -0.850 39.832 40.800 -0.196 0.000 0.966 202 D HN 0.394 nan 8.370 nan 0.000 0.456 203 T N 0.632 114.994 114.554 -0.319 0.000 2.665 203 T HA -0.184 4.167 4.350 0.001 0.000 0.268 203 T C 1.966 176.475 174.700 -0.318 0.000 1.035 203 T CA 1.801 63.718 62.100 -0.306 0.000 1.151 203 T CB -0.383 68.278 68.868 -0.344 0.000 0.862 203 T HN 0.225 nan 8.240 nan 0.000 0.438 204 A N -0.107 122.430 122.820 -0.472 0.000 2.015 204 A HA 0.010 4.330 4.320 0.001 0.000 0.219 204 A C 2.307 179.769 177.584 -0.204 0.000 1.163 204 A CA 1.807 53.596 52.037 -0.413 0.000 0.646 204 A CB -0.380 18.183 19.000 -0.729 0.000 0.806 204 A HN 0.457 nan 8.150 nan 0.000 0.448 205 T N -2.176 112.265 114.554 -0.188 0.000 3.058 205 T HA 0.243 4.593 4.350 0.001 0.000 0.278 205 T C 0.188 174.834 174.700 -0.089 0.000 0.974 205 T CA 0.400 62.438 62.100 -0.104 0.000 0.893 205 T CB -0.349 68.474 68.868 -0.075 0.000 1.138 205 T HN 0.535 nan 8.240 nan 0.000 0.529 211 T N 2.014 116.536 114.554 -0.054 0.000 2.940 211 T HA 0.322 4.672 4.350 0.001 0.000 0.309 211 T C 1.147 175.802 174.700 -0.075 0.000 1.056 211 T CA 0.345 62.411 62.100 -0.056 0.000 1.137 211 T CB 0.889 69.725 68.868 -0.053 0.000 0.976 211 T HN 0.370 nan 8.240 nan 0.000 0.547 212 K N 3.093 123.447 120.400 -0.075 0.000 2.097 212 K HA 0.058 4.379 4.320 0.001 0.000 0.205 212 K C 0.815 177.342 176.600 -0.121 0.000 1.050 212 K CA 0.913 57.139 56.287 -0.101 0.000 0.938 212 K CB -0.152 32.294 32.500 -0.090 0.000 0.718 212 K HN 0.458 nan 8.250 nan 0.000 0.442 213 N N 1.503 120.145 118.700 -0.096 0.000 2.514 213 N HA 0.051 4.791 4.740 0.001 0.000 0.277 213 N C 0.645 176.072 175.510 -0.139 0.000 1.126 213 N CA -0.073 52.919 53.050 -0.097 0.000 0.978 213 N CB 1.048 39.511 38.487 -0.039 0.000 1.106 213 N HN 0.245 nan 8.380 nan 0.000 0.461 214 R N 0.355 120.751 120.500 -0.173 0.000 2.308 214 R HA 0.276 4.617 4.340 0.001 0.000 0.202 214 R C -0.388 175.468 176.300 -0.739 0.000 0.898 214 R CA 0.432 56.286 56.100 -0.409 0.000 1.046 214 R CB 0.216 30.245 30.300 -0.452 0.000 1.026 214 R HN 0.295 nan 8.270 nan 0.000 0.512 215 F N 0.812 120.709 119.950 -0.089 0.000 2.613 215 F HA 0.500 5.028 4.527 0.001 0.000 0.310 215 F C -0.438 175.398 175.800 0.060 0.000 1.085 215 F CA -1.350 56.621 58.000 -0.047 0.000 0.945 215 F CB 2.356 41.271 39.000 -0.142 0.000 1.298 215 F HN -0.200 nan 8.300 nan 0.000 0.455 216 V N 0.225 120.371 119.914 0.388 0.000 3.007 216 V HA 0.965 5.085 4.120 0.001 0.000 0.311 216 V C -1.792 174.546 176.094 0.406 0.000 1.120 216 V CA -0.730 61.819 62.300 0.416 0.000 0.980 216 V CB 1.483 33.437 31.823 0.218 0.000 1.033 216 V HN 0.828 nan 8.190 nan 0.000 0.429 217 V N 0.000 120.103 119.914 0.315 0.000 2.409 217 V HA 0.000 4.120 4.120 0.001 0.000 0.244 217 V CA 0.000 62.344 62.300 0.074 0.000 1.235 217 V CB 0.000 31.732 31.823 -0.151 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556