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 1jk8_1_A DATA FIRST_RESID 2 DATA SEQUENCE VADHVASGVN LYQSYGPSGQ YSHEFDGDEE FYVDLERKET VWQLPLFRRF DATA SEQUENCE RRFDPQFALT NIAVLKHNLN IVIKRSNSTA ATNEVPEVTV FSKSPVTLGQ DATA SEQUENCE PNTLIcLVDN IFPPVVNITW LSNGHSVTEG VSETSFLSKS DHSFFKISYL DATA SEQUENCE TFLPSDDEIY DcKVEHWGLD EPLLKHWEPE 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.060 176.094 -0.056 0.000 1.182 2 V CA 0.000 62.271 62.300 -0.049 0.000 1.235 2 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 3 A N -0.089 122.692 122.820 -0.063 0.000 2.340 3 A HA 0.541 4.049 4.320 -1.353 0.000 0.268 3 A C 0.936 178.447 177.584 -0.123 0.000 1.100 3 A CA 0.450 52.445 52.037 -0.070 0.000 0.803 3 A CB 0.329 19.296 19.000 -0.055 0.000 1.043 3 A HN 0.398 nan 8.150 nan 0.000 0.488 4 D N 0.194 120.500 120.400 -0.156 0.000 2.178 4 D HA -0.027 3.802 4.640 -1.353 0.000 0.202 4 D C 0.029 175.935 176.300 -0.657 0.000 0.974 4 D CA 1.616 55.407 54.000 -0.348 0.000 0.841 4 D CB 0.015 40.633 40.800 -0.303 0.000 0.953 4 D HN 0.602 nan 8.370 nan 0.000 0.478 5 H N -1.339 117.695 119.070 -0.060 0.000 2.974 5 H HA 0.414 4.158 4.556 -1.353 0.000 0.366 5 H C -0.880 174.295 175.328 -0.255 0.000 1.155 5 H CA -0.593 55.341 56.048 -0.189 0.000 1.186 5 H CB 1.943 31.640 29.762 -0.109 0.000 1.799 5 H HN -0.313 nan 8.280 nan 0.000 0.541 6 V N 1.361 121.110 119.914 -0.275 0.000 2.588 6 V HA 0.739 4.047 4.120 -1.353 0.000 0.304 6 V C -0.160 175.709 176.094 -0.375 0.000 1.042 6 V CA -0.709 61.450 62.300 -0.236 0.000 0.877 6 V CB 1.572 33.301 31.823 -0.157 0.000 0.996 6 V HN 0.939 nan 8.190 nan 0.000 0.425 7 A N 3.341 126.029 122.820 -0.220 0.000 2.435 7 A HA 0.934 4.443 4.320 -1.353 0.000 0.304 7 A C -0.394 177.129 177.584 -0.102 0.000 1.064 7 A CA -0.452 51.497 52.037 -0.146 0.000 0.727 7 A CB 2.110 21.142 19.000 0.054 0.000 1.284 7 A HN 0.677 nan 8.150 nan 0.000 0.415 8 S N -0.582 115.042 115.700 -0.128 0.000 2.759 8 S HA 0.696 4.355 4.470 -1.353 0.000 0.310 8 S C 0.667 175.065 174.600 -0.337 0.000 1.123 8 S CA 0.153 58.251 58.200 -0.170 0.000 0.959 8 S CB 1.378 64.492 63.200 -0.142 0.000 1.172 8 S HN 2.213 nan 8.310 nan 0.000 0.539 9 G N 0.909 109.478 108.800 -0.385 0.000 2.088 9 G HA2 -0.138 3.010 3.960 -1.353 0.000 0.236 9 G HA3 -0.138 3.010 3.960 -1.353 0.000 0.236 9 G C -0.346 174.458 174.900 -0.159 0.000 0.582 9 G CA 0.073 45.110 45.100 -0.105 0.000 1.030 9 G HN 0.548 nan 8.290 nan 0.000 0.395 10 V N 4.203 123.940 119.914 -0.294 0.000 2.288 10 V HA 0.211 3.519 4.120 -1.353 0.000 0.266 10 V C 0.445 176.450 176.094 -0.148 0.000 1.048 10 V CA -0.780 61.429 62.300 -0.152 0.000 0.842 10 V CB 0.518 32.271 31.823 -0.117 0.000 1.064 10 V HN 0.665 nan 8.190 nan 0.000 0.472 11 N N 5.083 123.793 118.700 0.016 0.000 2.400 11 N HA 0.644 4.573 4.740 -1.353 0.000 0.288 11 N C -1.169 174.448 175.510 0.178 0.000 1.024 11 N CA -0.667 52.472 53.050 0.149 0.000 0.894 11 N CB 2.847 41.484 38.487 0.251 0.000 1.173 11 N HN 0.393 nan 8.380 nan 0.000 0.487 12 L N 2.698 124.040 121.223 0.198 0.000 2.401 12 L HA 0.557 4.085 4.340 -1.353 0.000 0.266 12 L C -1.929 175.079 176.870 0.230 0.000 0.991 12 L CA -0.817 54.133 54.840 0.183 0.000 0.818 12 L CB 1.568 43.677 42.059 0.084 0.000 1.321 12 L HN 0.548 nan 8.230 nan 0.000 0.413 13 Y N 3.071 123.409 120.300 0.063 0.000 2.362 13 Y HA 0.563 4.309 4.550 -1.341 0.000 0.326 13 Y C -1.243 174.680 175.900 0.038 0.000 1.083 13 Y CA -0.390 57.742 58.100 0.052 0.000 1.073 13 Y CB 1.611 40.114 38.460 0.072 0.000 1.211 13 Y HN 0.734 nan 8.280 nan 0.000 0.433 14 Q N 2.601 122.046 119.800 -0.592 0.000 2.309 14 Q HA 0.350 3.878 4.340 -1.353 0.000 0.264 14 Q C 0.593 176.284 176.000 -0.516 0.000 1.008 14 Q CA -0.211 55.353 55.803 -0.399 0.000 0.853 14 Q CB 2.143 30.751 28.738 -0.217 0.000 1.314 14 Q HN 0.854 nan 8.270 nan 0.000 0.448 15 S N 1.130 116.701 115.700 -0.215 0.000 2.406 15 S HA -0.131 3.527 4.470 -1.353 0.000 0.228 15 S C 0.626 175.179 174.600 -0.078 0.000 1.020 15 S CA 0.446 58.574 58.200 -0.120 0.000 0.965 15 S CB -0.205 62.989 63.200 -0.010 0.000 0.798 15 S HN 0.625 nan 8.310 nan 0.000 0.488 16 Y N 3.377 123.607 120.300 -0.117 0.000 2.650 16 Y HA 0.430 4.215 4.550 -1.276 0.000 0.342 16 Y C 1.199 177.058 175.900 -0.069 0.000 1.110 16 Y CA 0.689 58.761 58.100 -0.047 0.000 1.438 16 Y CB -0.207 38.290 38.460 0.062 0.000 1.181 16 Y HN 0.409 nan 8.280 nan 0.000 0.526 17 G N 4.756 113.226 108.800 -0.551 0.000 2.475 17 G HA2 -0.184 2.964 3.960 -1.353 0.000 0.198 17 G HA3 -0.184 2.964 3.960 -1.353 0.000 0.198 17 G C -1.983 172.785 174.900 -0.221 0.000 2.226 17 G CA -0.384 44.485 45.100 -0.385 0.000 1.626 17 G HN 0.619 nan 8.290 nan 0.000 0.534 18 P HA 0.622 nan 4.420 nan 0.000 0.274 18 P C -0.410 176.793 177.300 -0.163 0.000 1.246 18 P CA 0.436 63.420 63.100 -0.194 0.000 0.795 18 P CB 1.475 33.107 31.700 -0.113 0.000 1.006 19 S N -1.415 114.130 115.700 -0.259 0.000 2.570 19 S HA 0.868 4.526 4.470 -1.353 0.000 0.270 19 S C -0.603 173.924 174.600 -0.122 0.000 1.149 19 S CA -0.549 57.582 58.200 -0.115 0.000 0.837 19 S CB 1.809 64.969 63.200 -0.067 0.000 1.124 19 S HN 0.732 nan 8.310 nan 0.000 0.465 20 G N -0.388 108.442 108.800 0.050 0.000 2.687 20 G HA2 0.684 3.832 3.960 -1.353 0.000 0.291 20 G HA3 0.684 3.832 3.960 -1.353 0.000 0.291 20 G C -2.099 172.872 174.900 0.119 0.000 1.420 20 G CA -0.709 44.471 45.100 0.134 0.000 0.796 20 G HN 0.861 nan 8.290 nan 0.000 0.485 21 Q N -1.109 118.781 119.800 0.149 0.000 2.353 21 Q HA 0.572 4.101 4.340 -1.353 0.000 0.275 21 Q C -2.433 173.699 176.000 0.219 0.000 1.029 21 Q CA -0.882 55.009 55.803 0.147 0.000 0.848 21 Q CB 2.870 31.650 28.738 0.070 0.000 1.390 21 Q HN 0.643 nan 8.270 nan 0.000 0.401 22 Y N 2.056 122.441 120.300 0.142 0.000 2.386 22 Y HA 0.634 4.372 4.550 -1.354 0.000 0.334 22 Y C -1.305 174.651 175.900 0.093 0.000 1.002 22 Y CA -0.025 58.161 58.100 0.143 0.000 1.068 22 Y CB 1.813 40.387 38.460 0.190 0.000 1.203 22 Y HN 0.744 nan 8.280 nan 0.000 0.443 23 S N 3.639 118.991 115.700 -0.579 0.000 2.615 23 S HA 0.587 4.246 4.470 -1.353 0.000 0.269 23 S C -1.972 172.223 174.600 -0.676 0.000 1.161 23 S CA -0.980 56.901 58.200 -0.531 0.000 0.817 23 S CB 2.013 65.079 63.200 -0.223 0.000 1.131 23 S HN 0.810 nan 8.310 nan 0.000 0.467 24 H N -0.110 118.305 119.070 -1.091 0.000 2.622 24 H HA 0.624 4.367 4.556 -1.354 0.000 0.363 24 H C -0.889 174.150 175.328 -0.482 0.000 1.151 24 H CA -0.810 54.741 56.048 -0.828 0.000 1.184 24 H CB 1.897 31.012 29.762 -1.079 0.000 1.643 24 H HN 0.687 nan 8.280 nan 0.000 0.531 25 E N 1.771 121.876 120.200 -0.158 0.000 2.343 25 E HA 0.334 3.872 4.350 -1.353 0.000 0.270 25 E C -1.624 175.019 176.600 0.072 0.000 0.895 25 E CA -0.846 55.529 56.400 -0.041 0.000 0.767 25 E CB 2.988 32.657 29.700 -0.051 0.000 1.248 25 E HN 0.265 nan 8.360 nan 0.000 0.440 26 F N 1.761 121.705 119.950 -0.009 0.000 2.653 26 F HA 0.210 3.925 4.527 -1.353 0.000 0.327 26 F C -0.955 174.894 175.800 0.080 0.000 1.195 26 F CA -0.598 57.416 58.000 0.024 0.000 0.993 26 F CB 1.113 40.127 39.000 0.022 0.000 1.259 26 F HN 0.417 nan 8.300 nan 0.000 0.478 27 D N 4.457 124.650 120.400 -0.345 0.000 2.723 27 D HA -0.161 3.668 4.640 -1.353 0.000 0.236 27 D C 1.156 177.481 176.300 0.042 0.000 1.138 27 D CA 1.933 55.861 54.000 -0.120 0.000 0.676 27 D CB -1.077 39.750 40.800 0.046 0.000 1.069 27 D HN 1.291 nan 8.370 nan 0.000 0.430 28 G N -0.710 108.113 108.800 0.038 0.000 2.184 28 G HA2 -0.293 2.855 3.960 -1.353 0.000 0.264 28 G HA3 -0.293 2.855 3.960 -1.353 0.000 0.264 28 G C -0.107 174.900 174.900 0.178 0.000 0.975 28 G CA 0.508 45.681 45.100 0.122 0.000 0.642 28 G HN 0.493 nan 8.290 nan 0.000 0.536 29 D N -0.018 120.486 120.400 0.173 0.000 2.269 29 D HA 0.438 4.266 4.640 -1.353 0.000 0.244 29 D C -0.017 176.374 176.300 0.153 0.000 0.992 29 D CA -0.519 53.600 54.000 0.197 0.000 0.894 29 D CB 1.418 42.366 40.800 0.246 0.000 1.248 29 D HN 0.351 nan 8.370 nan 0.000 0.468 30 E N 1.142 121.425 120.200 0.137 0.000 2.180 30 E HA 0.036 3.575 4.350 -1.353 0.000 0.283 30 E C 0.350 177.029 176.600 0.132 0.000 1.061 30 E CA -0.033 56.414 56.400 0.078 0.000 0.861 30 E CB 0.658 30.406 29.700 0.080 0.000 1.056 30 E HN 0.309 nan 8.360 nan 0.000 0.407 31 E N 3.927 124.131 120.200 0.007 0.000 2.112 31 E HA 0.008 3.546 4.350 -1.353 0.000 0.190 31 E C -0.078 176.580 176.600 0.096 0.000 0.979 31 E CA 0.651 57.070 56.400 0.031 0.000 0.814 31 E CB 0.055 29.652 29.700 -0.171 0.000 0.762 31 E HN 0.504 nan 8.360 nan 0.000 0.460 32 F N -1.047 118.784 119.950 -0.198 0.000 2.842 32 F HA 0.422 4.137 4.527 -1.353 0.000 0.319 32 F C -1.791 173.857 175.800 -0.253 0.000 1.159 32 F CA -1.853 55.913 58.000 -0.389 0.000 0.902 32 F CB 0.570 38.910 39.000 -1.101 0.000 1.311 32 F HN -0.106 nan 8.300 nan 0.000 0.453 33 Y N -0.300 120.091 120.300 0.152 0.000 2.581 33 Y HA 0.856 4.596 4.550 -1.349 0.000 0.345 33 Y C -2.104 173.928 175.900 0.220 0.000 1.036 33 Y CA -2.087 56.091 58.100 0.131 0.000 1.042 33 Y CB 1.447 39.935 38.460 0.048 0.000 1.289 33 Y HN 0.605 nan 8.280 nan 0.000 0.471 34 V N 3.037 123.239 119.914 0.480 0.000 2.347 34 V HA 0.160 3.468 4.120 -1.353 0.000 0.280 34 V C -0.406 175.910 176.094 0.369 0.000 1.021 34 V CA -0.732 61.753 62.300 0.308 0.000 0.847 34 V CB 1.176 33.190 31.823 0.318 0.000 0.990 34 V HN 0.874 nan 8.190 nan 0.000 0.444 35 D N 4.564 125.132 120.400 0.279 0.000 2.363 35 D HA 0.061 3.890 4.640 -1.353 0.000 0.263 35 D C 1.045 177.448 176.300 0.171 0.000 1.258 35 D CA 0.183 54.349 54.000 0.278 0.000 0.907 35 D CB 1.123 42.044 40.800 0.201 0.000 1.107 35 D HN 0.469 nan 8.370 nan 0.000 0.495 36 L N 3.297 124.621 121.223 0.168 0.000 2.093 36 L HA -0.144 3.384 4.340 -1.353 0.000 0.208 36 L C 2.118 179.040 176.870 0.086 0.000 1.085 36 L CA 0.768 55.683 54.840 0.126 0.000 0.755 36 L CB -0.147 41.996 42.059 0.140 0.000 0.904 36 L HN 0.320 nan 8.230 nan 0.000 0.435 37 E N 0.273 120.523 120.200 0.082 0.000 2.107 37 E HA -0.085 3.453 4.350 -1.353 0.000 0.191 37 E C 2.133 178.760 176.600 0.045 0.000 0.982 37 E CA 1.020 57.454 56.400 0.058 0.000 0.809 37 E CB 0.079 29.811 29.700 0.054 0.000 0.756 37 E HN 0.303 nan 8.360 nan 0.000 0.459 38 R N 0.120 120.652 120.500 0.053 0.000 2.312 38 R HA 0.158 3.687 4.340 -1.353 0.000 0.205 38 R C 0.192 176.504 176.300 0.019 0.000 0.904 38 R CA 0.136 56.257 56.100 0.035 0.000 1.052 38 R CB 0.121 30.447 30.300 0.042 0.000 1.014 38 R HN -0.047 nan 8.270 nan 0.000 0.503 39 K N 2.135 122.550 120.400 0.024 0.000 3.419 39 K HA -0.203 3.305 4.320 -1.353 0.000 0.272 39 K C -1.455 175.130 176.600 -0.025 0.000 0.973 39 K CA 0.871 57.156 56.287 -0.004 0.000 0.749 39 K CB -0.924 31.559 32.500 -0.029 0.000 1.403 39 K HN 0.296 nan 8.250 nan 0.000 0.456 40 E N 0.810 121.005 120.200 -0.008 0.000 2.275 40 E HA 0.172 3.710 4.350 -1.353 0.000 0.270 40 E C -0.887 175.671 176.600 -0.070 0.000 0.882 40 E CA -0.905 55.473 56.400 -0.037 0.000 0.758 40 E CB 1.806 31.494 29.700 -0.020 0.000 1.195 40 E HN 0.189 nan 8.360 nan 0.000 0.419 41 T N 1.662 116.146 114.554 -0.117 0.000 2.814 41 T HA 0.176 3.715 4.350 -1.353 0.000 0.297 41 T C -0.038 174.486 174.700 -0.294 0.000 0.956 41 T CA -0.267 61.678 62.100 -0.259 0.000 1.123 41 T CB 0.516 69.169 68.868 -0.359 0.000 0.902 41 T HN 0.097 nan 8.240 nan 0.000 0.528 42 V N 4.567 124.195 119.914 -0.477 0.000 2.266 42 V HA 0.258 3.566 4.120 -1.353 0.000 0.271 42 V C -0.412 175.497 176.094 -0.308 0.000 1.032 42 V CA -1.221 60.816 62.300 -0.439 0.000 0.806 42 V CB -0.086 31.221 31.823 -0.859 0.000 1.052 42 V HN 0.839 nan 8.190 nan 0.000 0.449 43 W N 2.596 123.872 121.300 -0.039 0.000 2.150 43 W HA 0.301 4.150 4.660 -1.350 0.000 0.341 43 W C 1.346 177.964 176.519 0.164 0.000 1.276 43 W CA -0.220 57.209 57.345 0.140 0.000 1.238 43 W CB 0.645 30.213 29.460 0.179 0.000 1.128 43 W HN 0.406 nan 8.180 nan 0.000 0.581 44 Q N 1.507 121.628 119.800 0.535 0.000 2.360 44 Q HA 0.288 3.816 4.340 -1.353 0.000 0.202 44 Q C -0.146 176.037 176.000 0.306 0.000 0.915 44 Q CA 0.509 56.538 55.803 0.377 0.000 0.943 44 Q CB 0.191 29.144 28.738 0.358 0.000 1.064 44 Q HN 0.450 nan 8.270 nan 0.000 0.511 45 L N -0.308 121.120 121.223 0.342 0.000 2.434 45 L HA 0.287 3.815 4.340 -1.353 0.000 0.260 45 L C -1.967 174.902 176.870 -0.001 0.000 0.983 45 L CA -1.998 52.861 54.840 0.032 0.000 0.820 45 L CB 2.587 44.437 42.059 -0.350 0.000 1.361 45 L HN -0.263 nan 8.230 nan 0.000 0.410 46 P HA -0.157 nan 4.420 nan 0.000 0.216 46 P C 1.532 178.760 177.300 -0.120 0.000 1.150 46 P CA 0.726 63.784 63.100 -0.070 0.000 0.837 46 P CB 0.344 32.001 31.700 -0.072 0.000 0.786 47 L N -1.615 119.503 121.223 -0.174 0.000 2.042 47 L HA -0.164 3.364 4.340 -1.353 0.000 0.210 47 L C 1.987 178.821 176.870 -0.060 0.000 1.076 47 L CA 2.049 56.806 54.840 -0.138 0.000 0.749 47 L CB -1.272 40.632 42.059 -0.259 0.000 0.893 47 L HN -0.161 nan 8.230 nan 0.000 0.432 48 F N 0.430 120.345 119.950 -0.058 0.000 2.128 48 F HA -0.057 3.658 4.527 -1.353 0.000 0.295 48 F C 2.568 177.969 175.800 -0.664 0.000 1.100 48 F CA 1.373 59.204 58.000 -0.282 0.000 1.260 48 F CB -1.074 37.911 39.000 -0.026 0.000 1.009 48 F HN 0.112 nan 8.300 nan 0.000 0.476 49 R N -0.252 120.091 120.500 -0.261 0.000 2.127 49 R HA -0.132 3.396 4.340 -1.353 0.000 0.238 49 R C 2.206 178.301 176.300 -0.343 0.000 1.134 49 R CA 0.919 56.805 56.100 -0.356 0.000 0.975 49 R CB -0.476 29.774 30.300 -0.084 0.000 0.865 49 R HN 0.101 nan 8.270 nan 0.000 0.447 50 R N 0.661 120.959 120.500 -0.337 0.000 2.073 50 R HA -0.006 3.522 4.340 -1.353 0.000 0.229 50 R C 1.385 177.305 176.300 -0.633 0.000 1.120 50 R CA 1.441 57.236 56.100 -0.508 0.000 0.967 50 R CB -0.079 29.825 30.300 -0.661 0.000 0.862 50 R HN 0.234 nan 8.270 nan 0.000 0.436 51 F N 0.125 119.972 119.950 -0.171 0.000 2.720 51 F HA 0.255 3.970 4.527 -1.353 0.000 0.301 51 F C 0.604 176.293 175.800 -0.186 0.000 1.103 51 F CA -0.080 57.837 58.000 -0.139 0.000 1.291 51 F CB 0.357 39.309 39.000 -0.080 0.000 1.086 51 F HN -0.157 nan 8.300 nan 0.000 0.592 52 R N 1.109 121.465 120.500 -0.239 0.000 2.795 52 R HA 0.769 4.298 4.340 -1.353 0.000 0.275 52 R C -0.853 175.239 176.300 -0.348 0.000 0.981 52 R CA -0.975 54.942 56.100 -0.305 0.000 0.917 52 R CB 2.111 32.175 30.300 -0.394 0.000 1.202 52 R HN -0.023 nan 8.270 nan 0.000 0.469 53 R N 1.296 121.826 120.500 0.050 0.000 2.604 53 R HA 0.507 4.035 4.340 -1.353 0.000 0.281 53 R C -1.628 174.903 176.300 0.385 0.000 1.020 53 R CA -0.810 55.428 56.100 0.229 0.000 0.899 53 R CB 1.877 32.224 30.300 0.078 0.000 1.205 53 R HN 0.620 nan 8.270 nan 0.000 0.450 54 F N 1.924 121.972 119.950 0.163 0.000 2.539 54 F HA 0.246 3.961 4.527 -1.353 0.000 0.318 54 F C -0.766 174.918 175.800 -0.194 0.000 1.135 54 F CA -0.985 56.989 58.000 -0.042 0.000 0.915 54 F CB 1.857 40.604 39.000 -0.422 0.000 1.176 54 F HN 0.578 nan 8.300 nan 0.000 0.440 55 D N 8.141 127.973 120.400 -0.945 0.000 2.358 55 D HA 0.207 4.035 4.640 -1.353 0.000 0.258 55 D C -1.888 173.745 176.300 -1.111 0.000 1.223 55 D CA -2.156 51.228 54.000 -1.027 0.000 0.886 55 D CB 1.774 41.692 40.800 -1.470 0.000 1.120 55 D HN 0.289 nan 8.370 nan 0.000 0.482 56 P HA -0.179 nan 4.420 nan 0.000 0.218 56 P C 1.158 178.278 177.300 -0.301 0.000 1.148 56 P CA 1.005 63.936 63.100 -0.281 0.000 0.822 56 P CB 0.272 31.874 31.700 -0.163 0.000 0.784 57 Q N -1.005 118.543 119.800 -0.420 0.000 2.181 57 Q HA -0.178 3.351 4.340 -1.353 0.000 0.205 57 Q C 1.635 177.527 176.000 -0.180 0.000 0.980 57 Q CA 1.734 57.360 55.803 -0.295 0.000 0.862 57 Q CB -1.077 27.466 28.738 -0.325 0.000 0.905 57 Q HN 0.150 nan 8.270 nan 0.000 0.429 58 F N -0.282 119.492 119.950 -0.294 0.000 2.171 58 F HA 0.003 3.717 4.527 -1.354 0.000 0.300 58 F C 2.263 177.915 175.800 -0.246 0.000 1.090 58 F CA 0.723 58.571 58.000 -0.253 0.000 1.293 58 F CB -1.429 37.373 39.000 -0.330 0.000 1.013 58 F HN 0.195 nan 8.300 nan 0.000 0.486 59 A N 0.517 123.244 122.820 -0.156 0.000 1.877 59 A HA -0.131 3.377 4.320 -1.353 0.000 0.216 59 A C 2.354 179.860 177.584 -0.130 0.000 1.186 59 A CA 1.404 53.169 52.037 -0.453 0.000 0.620 59 A CB -1.139 17.670 19.000 -0.319 0.000 0.822 59 A HN 0.354 nan 8.150 nan 0.000 0.443 60 L N -0.597 120.596 121.223 -0.050 0.000 2.042 60 L HA -0.190 3.338 4.340 -1.353 0.000 0.210 60 L C 2.767 179.638 176.870 0.001 0.000 1.076 60 L CA 1.867 56.704 54.840 -0.004 0.000 0.749 60 L CB -1.033 41.018 42.059 -0.014 0.000 0.893 60 L HN 0.378 nan 8.230 nan 0.000 0.432 61 T N -0.884 113.674 114.554 0.008 0.000 2.777 61 T HA -0.131 3.407 4.350 -1.353 0.000 0.266 61 T C 1.692 176.404 174.700 0.020 0.000 1.040 61 T CA 1.338 63.448 62.100 0.017 0.000 1.141 61 T CB -0.215 68.681 68.868 0.046 0.000 0.868 61 T HN 0.247 nan 8.240 nan 0.000 0.444 62 N N 1.029 119.752 118.700 0.039 0.000 2.106 62 N HA 0.009 3.937 4.740 -1.353 0.000 0.188 62 N C 1.739 177.298 175.510 0.081 0.000 1.029 62 N CA 0.676 53.775 53.050 0.081 0.000 0.848 62 N CB -0.405 38.172 38.487 0.150 0.000 1.007 62 N HN 0.164 nan 8.380 nan 0.000 0.423 63 I N 1.066 121.689 120.570 0.088 0.000 2.315 63 I HA -0.209 3.149 4.170 -1.353 0.000 0.251 63 I C 2.061 178.132 176.117 -0.076 0.000 1.125 63 I CA 0.838 62.178 61.300 0.067 0.000 1.392 63 I CB -1.507 36.562 38.000 0.115 0.000 1.065 63 I HN 0.064 nan 8.210 nan 0.000 0.424 64 A N 0.303 123.087 122.820 -0.059 0.000 1.930 64 A HA -0.108 3.401 4.320 -1.353 0.000 0.217 64 A C 2.493 180.031 177.584 -0.076 0.000 1.175 64 A CA 1.476 53.453 52.037 -0.100 0.000 0.627 64 A CB -0.743 18.223 19.000 -0.057 0.000 0.815 64 A HN 0.258 nan 8.150 nan 0.000 0.443 65 V N 0.284 120.185 119.914 -0.022 0.000 2.548 65 V HA -0.185 3.124 4.120 -1.353 0.000 0.249 65 V C 2.465 178.595 176.094 0.061 0.000 1.055 65 V CA 1.384 63.704 62.300 0.033 0.000 1.065 65 V CB -0.685 31.163 31.823 0.041 0.000 0.681 65 V HN 0.535 nan 8.190 nan 0.000 0.462 66 L N 0.134 121.364 121.223 0.012 0.000 2.083 66 L HA -0.214 3.314 4.340 -1.353 0.000 0.209 66 L C 2.577 179.418 176.870 -0.047 0.000 1.083 66 L CA 1.980 56.836 54.840 0.027 0.000 0.752 66 L CB -0.718 41.391 42.059 0.083 0.000 0.899 66 L HN 0.391 nan 8.230 nan 0.000 0.433 67 K N -0.238 119.982 120.400 -0.300 0.000 2.057 67 K HA -0.270 3.238 4.320 -1.353 0.000 0.207 67 K C 2.193 178.762 176.600 -0.052 0.000 1.049 67 K CA 1.681 57.723 56.287 -0.407 0.000 0.931 67 K CB -0.142 31.952 32.500 -0.677 0.000 0.714 67 K HN 0.258 nan 8.250 nan 0.000 0.440 68 H N 0.812 119.822 119.070 -0.101 0.000 2.352 68 H HA -0.076 3.668 4.556 -1.352 0.000 0.299 68 H C 1.661 176.987 175.328 -0.004 0.000 1.097 68 H CA 2.374 58.399 56.048 -0.038 0.000 1.311 68 H CB -0.043 29.699 29.762 -0.034 0.000 1.377 68 H HN 0.305 nan 8.280 nan 0.000 0.504 69 N N 0.025 118.705 118.700 -0.034 0.000 2.135 69 N HA -0.108 3.821 4.740 -1.353 0.000 0.186 69 N C 1.991 177.479 175.510 -0.035 0.000 1.027 69 N CA 1.028 54.038 53.050 -0.068 0.000 0.849 69 N CB -0.624 37.880 38.487 0.029 0.000 1.002 69 N HN 0.320 nan 8.380 nan 0.000 0.425 70 L N 1.601 122.847 121.223 0.038 0.000 1.990 70 L HA -0.179 3.350 4.340 -1.353 0.000 0.213 70 L C 1.369 178.265 176.870 0.044 0.000 1.072 70 L CA 1.803 56.693 54.840 0.083 0.000 0.755 70 L CB -0.979 41.201 42.059 0.201 0.000 0.889 70 L HN 0.214 nan 8.230 nan 0.000 0.432 71 N N -0.709 118.007 118.700 0.028 0.000 2.104 71 N HA -0.208 3.720 4.740 -1.353 0.000 0.190 71 N C 1.898 177.390 175.510 -0.031 0.000 1.024 71 N CA 1.665 54.720 53.050 0.008 0.000 0.853 71 N CB -0.230 38.259 38.487 0.003 0.000 1.008 71 N HN 0.412 nan 8.380 nan 0.000 0.424 72 I N 0.214 120.732 120.570 -0.087 0.000 2.315 72 I HA -0.169 3.189 4.170 -1.353 0.000 0.248 72 I C 1.767 177.857 176.117 -0.045 0.000 1.117 72 I CA 0.830 62.074 61.300 -0.094 0.000 1.404 72 I CB -0.067 37.827 38.000 -0.176 0.000 1.071 72 I HN 0.016 nan 8.210 nan 0.000 0.419 73 V N 0.885 120.783 119.914 -0.027 0.000 2.871 73 V HA -0.134 3.174 4.120 -1.353 0.000 0.256 73 V C 2.212 178.311 176.094 0.009 0.000 1.082 73 V CA 1.114 63.411 62.300 -0.004 0.000 1.105 73 V CB -0.127 31.701 31.823 0.009 0.000 0.713 73 V HN 0.321 nan 8.190 nan 0.000 0.473 74 I N -0.057 120.521 120.570 0.014 0.000 2.226 74 I HA -0.246 3.112 4.170 -1.353 0.000 0.245 74 I C 2.493 178.616 176.117 0.010 0.000 1.100 74 I CA 1.616 62.928 61.300 0.020 0.000 1.374 74 I CB -0.311 37.704 38.000 0.025 0.000 1.057 74 I HN 0.289 nan 8.210 nan 0.000 0.413 75 K N 0.361 120.763 120.400 0.002 0.000 2.025 75 K HA -0.175 3.333 4.320 -1.353 0.000 0.207 75 K C 2.273 178.873 176.600 -0.000 0.000 1.049 75 K CA 1.067 57.353 56.287 -0.001 0.000 0.933 75 K CB -0.273 32.224 32.500 -0.007 0.000 0.714 75 K HN 0.183 nan 8.250 nan 0.000 0.438 76 R N 1.300 121.798 120.500 -0.003 0.000 2.127 76 R HA -0.104 3.424 4.340 -1.353 0.000 0.238 76 R C 1.796 178.098 176.300 0.004 0.000 1.134 76 R CA 1.843 57.943 56.100 -0.001 0.000 0.975 76 R CB -0.059 30.239 30.300 -0.003 0.000 0.865 76 R HN 0.214 nan 8.270 nan 0.000 0.447 77 S N -0.025 115.679 115.700 0.008 0.000 2.634 77 S HA 0.084 3.742 4.470 -1.353 0.000 0.221 77 S C 0.046 174.652 174.600 0.010 0.000 0.952 77 S CA -0.264 57.943 58.200 0.011 0.000 0.930 77 S CB 0.046 63.257 63.200 0.018 0.000 0.780 77 S HN 0.381 nan 8.310 nan 0.000 0.498 78 N N 1.361 120.066 118.700 0.007 0.000 2.735 78 N HA -0.171 3.757 4.740 -1.353 0.000 0.248 78 N C -0.207 175.307 175.510 0.007 0.000 1.083 78 N CA 1.060 54.113 53.050 0.006 0.000 0.703 78 N CB -2.099 36.391 38.487 0.005 0.000 1.005 78 N HN 0.618 nan 8.380 nan 0.000 0.550 79 S N -2.778 112.928 115.700 0.009 0.000 3.698 79 S HA -0.187 3.471 4.470 -1.353 0.000 0.338 79 S C 0.270 174.878 174.600 0.013 0.000 1.089 79 S CA 1.198 59.405 58.200 0.011 0.000 0.991 79 S CB -1.487 61.715 63.200 0.005 0.000 0.909 79 S HN 0.503 nan 8.310 nan 0.000 0.485 80 T N 2.536 117.101 114.554 0.019 0.000 2.793 80 T HA 0.429 3.968 4.350 -1.353 0.000 0.289 80 T C 0.737 175.458 174.700 0.035 0.000 0.956 80 T CA 0.661 62.776 62.100 0.025 0.000 1.177 80 T CB 0.619 69.505 68.868 0.030 0.000 0.897 80 T HN 0.697 nan 8.240 nan 0.000 0.533 81 A N 3.377 126.214 122.820 0.028 0.000 2.304 81 A HA 0.757 4.265 4.320 -1.353 0.000 0.271 81 A C 0.718 178.342 177.584 0.067 0.000 1.091 81 A CA -0.736 51.319 52.037 0.029 0.000 0.812 81 A CB 0.244 19.241 19.000 -0.006 0.000 1.056 81 A HN 1.014 nan 8.150 nan 0.000 0.489 82 A N 0.745 123.617 122.820 0.086 0.000 2.425 82 A HA 0.529 4.037 4.320 -1.353 0.000 0.242 82 A C 0.592 178.275 177.584 0.165 0.000 1.077 82 A CA 0.189 52.339 52.037 0.189 0.000 0.781 82 A CB -0.258 18.832 19.000 0.149 0.000 1.020 82 A HN 0.814 nan 8.150 nan 0.000 0.494 83 T N 2.951 117.664 114.554 0.264 0.000 2.845 83 T HA 0.278 3.817 4.350 -1.353 0.000 0.288 83 T C 0.135 175.001 174.700 0.276 0.000 0.980 83 T CA -0.492 61.730 62.100 0.204 0.000 1.071 83 T CB 0.347 69.317 68.868 0.171 0.000 0.941 83 T HN 0.654 nan 8.240 nan 0.000 0.487 84 N N 3.204 122.021 118.700 0.195 0.000 2.529 84 N HA 0.247 4.176 4.740 -1.353 0.000 0.278 84 N C -0.051 175.619 175.510 0.266 0.000 1.146 84 N CA -0.318 52.873 53.050 0.236 0.000 0.980 84 N CB 0.944 39.529 38.487 0.164 0.000 1.124 84 N HN 0.551 nan 8.380 nan 0.000 0.458 85 E N 0.402 120.810 120.200 0.347 0.000 2.249 85 E HA 0.372 3.910 4.350 -1.353 0.000 0.263 85 E C -0.491 176.229 176.600 0.200 0.000 0.950 85 E CA -0.872 55.671 56.400 0.238 0.000 0.827 85 E CB 2.056 31.891 29.700 0.225 0.000 1.220 85 E HN 0.132 nan 8.360 nan 0.000 0.411 86 V N 3.303 123.286 119.914 0.116 0.000 2.432 86 V HA 0.209 3.517 4.120 -1.353 0.000 0.271 86 V C -2.149 173.953 176.094 0.014 0.000 1.046 86 V CA -1.582 60.766 62.300 0.079 0.000 0.945 86 V CB 0.759 32.617 31.823 0.059 0.000 0.992 86 V HN 0.418 nan 8.190 nan 0.000 0.471 87 P HA 0.256 nan 4.420 nan 0.000 0.275 87 P C -0.446 176.832 177.300 -0.037 0.000 1.227 87 P CA -0.295 62.750 63.100 -0.091 0.000 0.781 87 P CB 0.664 32.260 31.700 -0.173 0.000 0.906 88 E N 1.315 121.499 120.200 -0.027 0.000 2.133 88 E HA 0.338 3.876 4.350 -1.353 0.000 0.274 88 E C -0.796 175.792 176.600 -0.020 0.000 0.930 88 E CA -0.737 55.654 56.400 -0.015 0.000 0.770 88 E CB 1.606 31.300 29.700 -0.010 0.000 1.104 88 E HN 0.150 nan 8.360 nan 0.000 0.403 89 V N 2.786 122.689 119.914 -0.019 0.000 2.459 89 V HA 0.428 3.736 4.120 -1.353 0.000 0.295 89 V C -0.035 176.063 176.094 0.006 0.000 1.029 89 V CA -0.502 61.781 62.300 -0.029 0.000 0.874 89 V CB 1.867 33.655 31.823 -0.058 0.000 0.985 89 V HN 0.648 nan 8.190 nan 0.000 0.438 90 T N 3.675 118.245 114.554 0.026 0.000 2.928 90 T HA 0.575 4.113 4.350 -1.353 0.000 0.296 90 T C -0.712 174.066 174.700 0.129 0.000 1.000 90 T CA -0.417 61.747 62.100 0.106 0.000 0.989 90 T CB 1.823 70.778 68.868 0.146 0.000 1.005 90 T HN 0.340 nan 8.240 nan 0.000 0.442 91 V N 5.010 125.018 119.914 0.157 0.000 2.513 91 V HA 0.885 4.194 4.120 -1.353 0.000 0.299 91 V C -0.813 175.408 176.094 0.213 0.000 1.035 91 V CA -0.749 61.588 62.300 0.062 0.000 0.889 91 V CB 0.999 32.860 31.823 0.064 0.000 0.988 91 V HN 0.900 nan 8.190 nan 0.000 0.440 92 F N 1.496 121.399 119.950 -0.078 0.000 2.719 92 F HA 0.708 4.423 4.527 -1.353 0.000 0.309 92 F C -0.439 175.244 175.800 -0.196 0.000 1.138 92 F CA -0.955 57.017 58.000 -0.046 0.000 0.943 92 F CB 1.459 40.493 39.000 0.056 0.000 1.304 92 F HN 0.368 nan 8.300 nan 0.000 0.445 93 S N 1.068 116.820 115.700 0.086 0.000 2.580 93 S HA 0.234 3.893 4.470 -1.353 0.000 0.274 93 S C 0.881 175.591 174.600 0.183 0.000 1.329 93 S CA -0.199 58.003 58.200 0.004 0.000 1.036 93 S CB 1.294 64.612 63.200 0.197 0.000 0.919 93 S HN 0.969 nan 8.310 nan 0.000 0.515 94 K N 2.023 122.476 120.400 0.088 0.000 2.186 94 K HA 0.109 3.617 4.320 -1.353 0.000 0.202 94 K C -0.105 176.567 176.600 0.119 0.000 1.052 94 K CA 0.607 56.976 56.287 0.136 0.000 0.965 94 K CB 0.038 32.580 32.500 0.070 0.000 0.746 94 K HN 0.576 nan 8.250 nan 0.000 0.457 95 S N 1.058 116.810 115.700 0.087 0.000 2.599 95 S HA 0.424 4.083 4.470 -1.353 0.000 0.287 95 S C -2.785 171.871 174.600 0.092 0.000 1.105 95 S CA -1.412 56.828 58.200 0.068 0.000 0.899 95 S CB 1.941 65.150 63.200 0.016 0.000 1.100 95 S HN -0.030 nan 8.310 nan 0.000 0.482 96 P HA 0.043 nan 4.420 nan 0.000 0.263 96 P C -1.018 176.344 177.300 0.103 0.000 1.175 96 P CA -0.043 63.117 63.100 0.099 0.000 0.761 96 P CB 0.259 31.999 31.700 0.067 0.000 0.794 97 V N 4.036 124.044 119.914 0.157 0.000 2.408 97 V HA 0.278 3.586 4.120 -1.353 0.000 0.267 97 V C 0.616 176.774 176.094 0.107 0.000 1.047 97 V CA 0.271 62.674 62.300 0.172 0.000 0.937 97 V CB 0.410 32.431 31.823 0.330 0.000 0.999 97 V HN 0.687 nan 8.190 nan 0.000 0.472 98 T N 3.617 118.205 114.554 0.057 0.000 2.847 98 T HA 0.587 4.126 4.350 -1.353 0.000 0.291 98 T C -0.515 174.198 174.700 0.022 0.000 0.998 98 T CA -0.741 61.381 62.100 0.036 0.000 0.967 98 T CB 0.773 69.650 68.868 0.016 0.000 0.954 98 T HN 0.302 nan 8.240 nan 0.000 0.441 99 L N 3.394 124.641 121.223 0.040 0.000 2.615 99 L HA 0.290 3.818 4.340 -1.353 0.000 0.284 99 L C 1.748 178.624 176.870 0.010 0.000 1.237 99 L CA 1.395 56.258 54.840 0.038 0.000 0.905 99 L CB -0.237 41.849 42.059 0.044 0.000 1.149 99 L HN 1.240 nan 8.230 nan 0.000 0.499 100 G N 2.035 110.836 108.800 0.001 0.000 2.225 100 G HA2 -0.297 2.852 3.960 -1.353 0.000 0.254 100 G HA3 -0.297 2.852 3.960 -1.353 0.000 0.254 100 G C 0.270 175.143 174.900 -0.045 0.000 0.988 100 G CA 0.194 45.285 45.100 -0.014 0.000 0.625 100 G HN 0.629 nan 8.290 nan 0.000 0.527 101 Q N 1.318 121.078 119.800 -0.066 0.000 2.340 101 Q HA 0.480 4.008 4.340 -1.353 0.000 0.259 101 Q C -2.501 173.396 176.000 -0.172 0.000 0.964 101 Q CA -2.115 53.633 55.803 -0.092 0.000 0.900 101 Q CB 1.384 30.082 28.738 -0.066 0.000 1.228 101 Q HN 0.169 nan 8.270 nan 0.000 0.449 102 P HA -0.075 nan 4.420 nan 0.000 0.263 102 P C -0.815 176.301 177.300 -0.308 0.000 1.168 102 P CA 0.547 63.504 63.100 -0.239 0.000 0.759 102 P CB 0.535 32.145 31.700 -0.152 0.000 0.782 103 N N 1.069 119.464 118.700 -0.509 0.000 3.387 103 N HA 0.517 4.445 4.740 -1.353 0.000 0.322 103 N C -1.431 173.871 175.510 -0.347 0.000 1.588 103 N CA -0.365 52.404 53.050 -0.468 0.000 0.778 103 N CB 1.794 39.891 38.487 -0.650 0.000 1.883 103 N HN 0.126 nan 8.380 nan 0.000 0.628 104 T N 0.816 115.313 114.554 -0.095 0.000 3.071 104 T HA 0.434 3.973 4.350 -1.353 0.000 0.311 104 T C -0.614 174.093 174.700 0.010 0.000 1.042 104 T CA -0.497 61.620 62.100 0.028 0.000 1.028 104 T CB 1.155 69.995 68.868 -0.048 0.000 1.068 104 T HN 0.227 nan 8.240 nan 0.000 0.451 105 L N 3.442 124.494 121.223 -0.285 0.000 2.334 105 L HA 0.615 4.143 4.340 -1.353 0.000 0.277 105 L C -0.542 176.050 176.870 -0.462 0.000 1.075 105 L CA -0.845 53.588 54.840 -0.678 0.000 0.804 105 L CB 0.955 42.245 42.059 -1.282 0.000 1.174 105 L HN 0.559 nan 8.230 nan 0.000 0.438 106 I N 2.540 122.800 120.570 -0.517 0.000 2.436 106 I HA 0.229 3.587 4.170 -1.353 0.000 0.289 106 I C -0.676 175.133 176.117 -0.514 0.000 1.010 106 I CA -0.387 60.588 61.300 -0.541 0.000 1.098 106 I CB 2.014 39.471 38.000 -0.905 0.000 1.266 106 I HN 0.497 nan 8.210 nan 0.000 0.434 107 c N 8.251 126.721 118.600 -0.216 0.000 2.291 107 c HA 0.471 4.230 4.570 -1.353 0.000 0.322 107 c C -0.286 173.666 174.090 -0.229 0.000 1.205 107 c CA -0.573 55.599 56.329 -0.262 0.000 1.495 107 c CB -0.007 42.184 42.510 -0.531 0.000 2.127 107 c HN 0.748 nan 8.230 nan 0.000 0.452 108 L N 7.325 128.478 121.223 -0.116 0.000 2.264 108 L HA 0.603 4.131 4.340 -1.353 0.000 0.289 108 L C -0.756 176.102 176.870 -0.021 0.000 1.044 108 L CA -0.131 54.701 54.840 -0.014 0.000 0.807 108 L CB 1.367 43.490 42.059 0.107 0.000 1.192 108 L HN 0.512 nan 8.230 nan 0.000 0.425 109 V N 4.732 124.644 119.914 -0.004 0.000 2.294 109 V HA 0.275 3.583 4.120 -1.353 0.000 0.272 109 V C -0.059 176.082 176.094 0.078 0.000 1.027 109 V CA -0.631 61.663 62.300 -0.009 0.000 0.823 109 V CB 1.226 33.013 31.823 -0.059 0.000 1.030 109 V HN 0.659 nan 8.190 nan 0.000 0.457 110 D N 3.615 124.042 120.400 0.045 0.000 2.332 110 D HA 0.238 4.067 4.640 -1.353 0.000 0.252 110 D C 0.635 176.973 176.300 0.063 0.000 1.050 110 D CA -0.325 53.719 54.000 0.074 0.000 0.970 110 D CB 0.965 41.759 40.800 -0.011 0.000 1.141 110 D HN 0.578 nan 8.370 nan 0.000 0.485 111 N N 0.622 119.381 118.700 0.097 0.000 2.696 111 N HA -0.200 3.728 4.740 -1.353 0.000 0.256 111 N C -1.164 174.395 175.510 0.080 0.000 1.031 111 N CA 0.386 53.484 53.050 0.081 0.000 0.730 111 N CB -1.396 37.112 38.487 0.035 0.000 0.894 111 N HN 0.363 nan 8.380 nan 0.000 0.544 112 I N 0.703 121.363 120.570 0.151 0.000 2.365 112 I HA 0.532 3.890 4.170 -1.353 0.000 0.291 112 I C -0.110 176.199 176.117 0.320 0.000 1.004 112 I CA -0.586 60.764 61.300 0.083 0.000 1.311 112 I CB 0.717 38.802 38.000 0.141 0.000 1.401 112 I HN 0.213 nan 8.210 nan 0.000 0.491 113 F N 8.705 128.709 119.950 0.089 0.000 2.655 113 F HA 0.297 4.025 4.527 -1.331 0.000 0.324 113 F C -2.715 173.254 175.800 0.281 0.000 1.081 113 F CA -1.147 56.967 58.000 0.191 0.000 1.088 113 F CB 1.596 40.699 39.000 0.172 0.000 1.327 113 F HN 0.207 nan 8.300 nan 0.000 0.522 114 P HA 0.233 nan 4.420 nan 0.000 0.274 114 P C -2.717 174.285 177.300 -0.496 0.000 1.256 114 P CA -1.351 61.134 63.100 -1.024 0.000 0.795 114 P CB 0.392 31.635 31.700 -0.762 0.000 1.038 115 P HA 0.080 nan 4.420 nan 0.000 0.241 115 P C -0.740 176.056 177.300 -0.839 0.000 1.760 115 P CA 0.299 62.689 63.100 -1.183 0.000 1.081 115 P CB -0.369 30.128 31.700 -2.006 0.000 1.975 116 V N 3.019 122.676 119.914 -0.428 0.000 2.532 116 V HA 0.402 3.710 4.120 -1.353 0.000 0.294 116 V C -0.162 175.783 176.094 -0.248 0.000 1.036 116 V CA -0.722 61.358 62.300 -0.367 0.000 0.876 116 V CB 2.534 33.858 31.823 -0.833 0.000 1.012 116 V HN 0.167 nan 8.190 nan 0.000 0.432 117 V N 4.303 124.194 119.914 -0.038 0.000 3.178 117 V HA 0.665 3.974 4.120 -1.353 0.000 0.302 117 V C -1.588 174.460 176.094 -0.078 0.000 1.262 117 V CA -0.518 61.760 62.300 -0.038 0.000 1.030 117 V CB 3.058 34.916 31.823 0.059 0.000 1.074 117 V HN 0.904 nan 8.190 nan 0.000 0.438 118 N N 3.384 122.027 118.700 -0.094 0.000 2.524 118 N HA 0.638 4.566 4.740 -1.353 0.000 0.261 118 N C -1.260 174.184 175.510 -0.110 0.000 0.998 118 N CA -0.192 52.806 53.050 -0.088 0.000 0.915 118 N CB 1.284 39.729 38.487 -0.070 0.000 1.187 118 N HN 0.588 nan 8.380 nan 0.000 0.507 119 I N 2.177 122.667 120.570 -0.133 0.000 2.382 119 I HA 0.373 3.731 4.170 -1.353 0.000 0.285 119 I C -0.012 175.992 176.117 -0.189 0.000 1.007 119 I CA -0.507 60.671 61.300 -0.203 0.000 1.142 119 I CB 1.288 39.146 38.000 -0.238 0.000 1.289 119 I HN 0.420 nan 8.210 nan 0.000 0.453 120 T N 0.400 114.821 114.554 -0.222 0.000 2.901 120 T HA 0.629 4.167 4.350 -1.353 0.000 0.293 120 T C -1.172 173.398 174.700 -0.216 0.000 1.084 120 T CA -0.811 61.224 62.100 -0.108 0.000 1.008 120 T CB 1.595 70.458 68.868 -0.008 0.000 1.170 120 T HN 0.330 nan 8.240 nan 0.000 0.509 121 W N 0.134 121.430 121.300 -0.006 0.000 2.639 121 W HA 0.762 4.614 4.660 -1.348 0.000 0.347 121 W C -0.802 175.747 176.519 0.049 0.000 1.067 121 W CA -1.096 56.254 57.345 0.009 0.000 1.218 121 W CB 1.502 30.957 29.460 -0.009 0.000 1.393 121 W HN 0.528 nan 8.180 nan 0.000 0.557 122 L N 2.375 123.801 121.223 0.339 0.000 2.362 122 L HA 0.498 4.026 4.340 -1.353 0.000 0.275 122 L C -0.179 176.827 176.870 0.226 0.000 0.998 122 L CA -0.841 54.135 54.840 0.228 0.000 0.820 122 L CB 2.035 44.182 42.059 0.147 0.000 1.270 122 L HN 0.345 nan 8.230 nan 0.000 0.415 123 S N 3.319 119.097 115.700 0.130 0.000 2.594 123 S HA 0.336 3.994 4.470 -1.353 0.000 0.322 123 S C -0.053 174.450 174.600 -0.162 0.000 1.085 123 S CA -0.489 57.699 58.200 -0.019 0.000 1.116 123 S CB 0.088 63.344 63.200 0.094 0.000 0.979 123 S HN 0.721 nan 8.310 nan 0.000 0.465 124 N N 3.339 121.888 118.700 -0.251 0.000 2.725 124 N HA -0.189 3.739 4.740 -1.353 0.000 0.251 124 N C 0.898 176.187 175.510 -0.368 0.000 1.031 124 N CA 1.457 54.339 53.050 -0.279 0.000 0.720 124 N CB -1.502 36.798 38.487 -0.312 0.000 0.930 124 N HN 1.383 nan 8.380 nan 0.000 0.543 125 G N -1.424 107.283 108.800 -0.154 0.000 2.184 125 G HA2 -0.341 2.807 3.960 -1.353 0.000 0.264 125 G HA3 -0.341 2.807 3.960 -1.353 0.000 0.264 125 G C -0.090 174.875 174.900 0.107 0.000 0.975 125 G CA 0.904 45.976 45.100 -0.047 0.000 0.642 125 G HN 0.792 nan 8.290 nan 0.000 0.536 126 H N 0.379 119.476 119.070 0.046 0.000 2.472 126 H HA 0.575 4.319 4.556 -1.354 0.000 0.338 126 H C 0.180 175.552 175.328 0.073 0.000 1.133 126 H CA -0.575 55.503 56.048 0.051 0.000 1.216 126 H CB 1.407 31.194 29.762 0.041 0.000 1.497 126 H HN 0.175 nan 8.280 nan 0.000 0.500 127 S N 1.742 117.560 115.700 0.196 0.000 2.549 127 S HA 0.086 3.744 4.470 -1.353 0.000 0.286 127 S C -0.043 174.650 174.600 0.155 0.000 1.314 127 S CA -0.399 57.890 58.200 0.149 0.000 1.062 127 S CB 0.456 63.717 63.200 0.101 0.000 0.865 127 S HN 0.253 nan 8.310 nan 0.000 0.498 128 V N 3.029 123.046 119.914 0.173 0.000 2.444 128 V HA 0.344 3.653 4.120 -1.353 0.000 0.294 128 V C 0.885 177.063 176.094 0.140 0.000 1.022 128 V CA -0.447 61.947 62.300 0.156 0.000 0.850 128 V CB 1.678 33.607 31.823 0.176 0.000 0.992 128 V HN 1.045 nan 8.190 nan 0.000 0.426 129 T N 2.191 116.804 114.554 0.098 0.000 3.038 129 T HA 0.148 3.686 4.350 -1.353 0.000 0.244 129 T C 0.703 175.438 174.700 0.057 0.000 1.016 129 T CA 0.144 62.294 62.100 0.083 0.000 1.098 129 T CB 0.188 69.095 68.868 0.065 0.000 0.954 129 T HN 0.593 nan 8.240 nan 0.000 0.469 130 E N 1.028 121.254 120.200 0.044 0.000 2.392 130 E HA 0.387 3.925 4.350 -1.353 0.000 0.264 130 E C 1.266 177.865 176.600 -0.002 0.000 1.024 130 E CA 0.697 57.112 56.400 0.024 0.000 0.903 130 E CB 0.313 30.029 29.700 0.026 0.000 0.963 130 E HN 0.548 nan 8.360 nan 0.000 0.432 131 G N 1.460 110.252 108.800 -0.012 0.000 2.168 131 G HA2 -0.279 2.869 3.960 -1.353 0.000 0.263 131 G HA3 -0.279 2.869 3.960 -1.353 0.000 0.263 131 G C 0.298 175.156 174.900 -0.071 0.000 0.977 131 G CA 0.464 45.537 45.100 -0.044 0.000 0.659 131 G HN 0.352 nan 8.290 nan 0.000 0.533 132 V N 0.082 119.978 119.914 -0.029 0.000 2.644 132 V HA 0.820 4.128 4.120 -1.353 0.000 0.295 132 V C 0.610 176.752 176.094 0.079 0.000 1.053 132 V CA 0.480 62.785 62.300 0.009 0.000 0.987 132 V CB 1.659 33.547 31.823 0.108 0.000 1.006 132 V HN 0.681 nan 8.190 nan 0.000 0.472 133 S N 2.126 117.919 115.700 0.155 0.000 2.643 133 S HA 0.717 4.375 4.470 -1.353 0.000 0.270 133 S C -1.638 173.114 174.600 0.253 0.000 1.166 133 S CA -0.523 57.788 58.200 0.185 0.000 0.815 133 S CB 1.990 65.291 63.200 0.169 0.000 1.139 133 S HN 1.042 nan 8.310 nan 0.000 0.472 134 E N -0.251 120.074 120.200 0.208 0.000 2.388 134 E HA 0.496 4.034 4.350 -1.353 0.000 0.280 134 E C -0.700 175.953 176.600 0.089 0.000 1.019 134 E CA -0.953 55.513 56.400 0.110 0.000 0.806 134 E CB 0.991 30.667 29.700 -0.040 0.000 1.246 134 E HN 0.641 nan 8.360 nan 0.000 0.443 135 T N 0.018 114.598 114.554 0.042 0.000 2.732 135 T HA 0.423 3.961 4.350 -1.353 0.000 0.287 135 T C 0.536 175.132 174.700 -0.173 0.000 0.993 135 T CA -0.387 61.727 62.100 0.023 0.000 0.966 135 T CB 1.143 70.029 68.868 0.030 0.000 1.047 135 T HN 0.400 nan 8.240 nan 0.000 0.527 136 S N -0.607 114.983 115.700 -0.184 0.000 2.598 136 S HA 0.487 4.146 4.470 -1.353 0.000 0.267 136 S C -0.379 174.010 174.600 -0.351 0.000 1.189 136 S CA -0.614 57.399 58.200 -0.312 0.000 1.010 136 S CB -0.160 62.917 63.200 -0.205 0.000 1.084 136 S HN 0.553 nan 8.310 nan 0.000 0.541 137 F N 1.703 121.538 119.950 -0.191 0.000 2.445 137 F HA 0.305 4.020 4.527 -1.352 0.000 0.359 137 F C 0.143 175.893 175.800 -0.083 0.000 1.101 137 F CA -0.400 57.498 58.000 -0.169 0.000 1.177 137 F CB 0.246 39.031 39.000 -0.359 0.000 1.110 137 F HN 0.098 nan 8.300 nan 0.000 0.522 138 L N 3.349 124.478 121.223 -0.157 0.000 2.334 138 L HA 0.309 3.837 4.340 -1.353 0.000 0.277 138 L C 0.545 177.324 176.870 -0.152 0.000 1.075 138 L CA -0.251 54.361 54.840 -0.379 0.000 0.804 138 L CB 1.421 42.756 42.059 -1.208 0.000 1.174 138 L HN 0.684 nan 8.230 nan 0.000 0.438 139 S N 3.986 119.646 115.700 -0.068 0.000 2.614 139 S HA 0.491 4.149 4.470 -1.353 0.000 0.265 139 S C -0.242 174.319 174.600 -0.064 0.000 1.303 139 S CA -0.629 57.480 58.200 -0.152 0.000 1.000 139 S CB 1.549 64.671 63.200 -0.130 0.000 0.935 139 S HN 0.505 nan 8.310 nan 0.000 0.551 140 K N 0.721 121.035 120.400 -0.145 0.000 2.464 140 K HA 0.317 3.825 4.320 -1.353 0.000 0.253 140 K C 0.953 177.466 176.600 -0.146 0.000 0.933 140 K CA -0.351 55.901 56.287 -0.058 0.000 0.801 140 K CB 1.849 34.334 32.500 -0.025 0.000 1.271 140 K HN 0.793 nan 8.250 nan 0.000 0.430 141 S N 0.062 115.679 115.700 -0.139 0.000 2.440 141 S HA -0.191 3.467 4.470 -1.353 0.000 0.238 141 S C 1.026 175.356 174.600 -0.450 0.000 1.010 141 S CA 1.800 59.868 58.200 -0.221 0.000 0.972 141 S CB -0.257 62.848 63.200 -0.158 0.000 0.774 141 S HN 0.706 nan 8.310 nan 0.000 0.501 142 D N 0.312 120.493 120.400 -0.366 0.000 2.340 142 D HA -0.097 3.732 4.640 -1.353 0.000 0.220 142 D C 0.238 176.263 176.300 -0.459 0.000 1.039 142 D CA 0.451 54.197 54.000 -0.423 0.000 0.866 142 D CB -0.744 39.921 40.800 -0.225 0.000 0.913 142 D HN 0.527 nan 8.370 nan 0.000 0.523 143 H N -1.174 117.747 119.070 -0.249 0.000 3.433 143 H HA -0.153 3.590 4.556 -1.354 0.000 0.197 143 H C 0.420 175.463 175.328 -0.475 0.000 1.059 143 H CA 0.550 56.386 56.048 -0.353 0.000 1.185 143 H CB -2.389 27.198 29.762 -0.291 0.000 1.106 143 H HN 0.477 nan 8.280 nan 0.000 0.329 144 S N -0.525 115.012 115.700 -0.273 0.000 2.690 144 S HA 0.800 4.458 4.470 -1.353 0.000 0.285 144 S C 0.109 174.550 174.600 -0.266 0.000 1.135 144 S CA -0.650 57.490 58.200 -0.099 0.000 1.020 144 S CB 2.043 65.260 63.200 0.028 0.000 1.159 144 S HN 0.088 nan 8.310 nan 0.000 0.534 145 F N -0.492 119.567 119.950 0.180 0.000 2.664 145 F HA 0.777 4.493 4.527 -1.352 0.000 0.329 145 F C -0.623 175.338 175.800 0.268 0.000 1.090 145 F CA -1.248 56.858 58.000 0.177 0.000 0.978 145 F CB 1.674 40.775 39.000 0.169 0.000 1.378 145 F HN 0.755 nan 8.300 nan 0.000 0.495 146 F N 0.175 120.338 119.950 0.356 0.000 2.608 146 F HA 0.728 4.442 4.527 -1.355 0.000 0.309 146 F C -1.451 174.437 175.800 0.147 0.000 1.103 146 F CA -1.155 56.957 58.000 0.188 0.000 0.954 146 F CB 1.842 40.900 39.000 0.097 0.000 1.267 146 F HN 0.441 nan 8.300 nan 0.000 0.444 147 K N 4.340 124.861 120.400 0.202 0.000 2.422 147 K HA 0.740 4.248 4.320 -1.353 0.000 0.251 147 K C -2.053 174.553 176.600 0.009 0.000 0.933 147 K CA -0.754 55.496 56.287 -0.061 0.000 0.798 147 K CB 2.338 34.637 32.500 -0.335 0.000 1.238 147 K HN 0.921 nan 8.250 nan 0.000 0.428 148 I N 2.185 122.716 120.570 -0.065 0.000 2.406 148 I HA 0.185 3.544 4.170 -1.353 0.000 0.290 148 I C -0.400 175.477 176.117 -0.399 0.000 0.999 148 I CA -0.680 60.507 61.300 -0.188 0.000 1.124 148 I CB 2.037 39.955 38.000 -0.137 0.000 1.289 148 I HN 0.536 nan 8.210 nan 0.000 0.441 149 S N 5.590 121.062 115.700 -0.379 0.000 2.509 149 S HA 0.664 4.322 4.470 -1.353 0.000 0.297 149 S C -1.195 173.300 174.600 -0.175 0.000 1.118 149 S CA -0.288 57.792 58.200 -0.200 0.000 1.074 149 S CB 0.728 63.917 63.200 -0.019 0.000 1.038 149 S HN 0.337 nan 8.310 nan 0.000 0.498 150 Y N 2.393 122.817 120.300 0.207 0.000 2.468 150 Y HA 0.714 4.453 4.550 -1.351 0.000 0.342 150 Y C -0.405 175.290 175.900 -0.342 0.000 1.021 150 Y CA -1.056 57.022 58.100 -0.037 0.000 1.079 150 Y CB 1.746 40.166 38.460 -0.067 0.000 1.226 150 Y HN 0.561 nan 8.280 nan 0.000 0.460 151 L N 3.321 124.192 121.223 -0.587 0.000 2.457 151 L HA 0.497 4.025 4.340 -1.353 0.000 0.266 151 L C -0.316 176.291 176.870 -0.439 0.000 0.979 151 L CA -0.444 53.879 54.840 -0.862 0.000 0.857 151 L CB 1.152 42.078 42.059 -1.888 0.000 1.213 151 L HN 0.734 nan 8.230 nan 0.000 0.418 152 T N 1.706 116.132 114.554 -0.214 0.000 2.919 152 T HA 0.637 4.175 4.350 -1.353 0.000 0.302 152 T C -0.233 174.473 174.700 0.011 0.000 1.031 152 T CA -0.165 61.882 62.100 -0.088 0.000 1.127 152 T CB 0.643 69.457 68.868 -0.091 0.000 0.952 152 T HN 0.587 nan 8.240 nan 0.000 0.540 153 F N 0.515 120.317 119.950 -0.248 0.000 2.713 153 F HA 0.687 4.403 4.527 -1.352 0.000 0.311 153 F C -2.243 173.505 175.800 -0.088 0.000 1.141 153 F CA -2.210 55.680 58.000 -0.183 0.000 0.939 153 F CB 1.017 39.821 39.000 -0.326 0.000 1.325 153 F HN 0.575 nan 8.300 nan 0.000 0.453 154 L N 3.858 125.051 121.223 -0.050 0.000 2.277 154 L HA 0.651 4.179 4.340 -1.353 0.000 0.284 154 L C -2.565 174.328 176.870 0.037 0.000 1.028 154 L CA -2.178 52.590 54.840 -0.120 0.000 0.835 154 L CB 0.864 42.923 42.059 -0.000 0.000 1.215 154 L HN 0.395 nan 8.230 nan 0.000 0.425 155 P HA 0.078 nan 4.420 nan 0.000 0.260 155 P C -1.054 176.367 177.300 0.202 0.000 1.185 155 P CA 0.337 63.556 63.100 0.198 0.000 0.763 155 P CB 0.617 32.361 31.700 0.073 0.000 0.776 156 S N 1.993 117.860 115.700 0.279 0.000 2.540 156 S HA 0.321 3.980 4.470 -1.353 0.000 0.275 156 S C 0.544 175.226 174.600 0.136 0.000 1.123 156 S CA -0.680 57.620 58.200 0.166 0.000 0.907 156 S CB 0.932 64.218 63.200 0.142 0.000 1.081 156 S HN 0.372 nan 8.310 nan 0.000 0.476 157 D N 2.007 122.456 120.400 0.082 0.000 2.269 157 D HA -0.020 3.808 4.640 -1.353 0.000 0.208 157 D C 0.639 176.958 176.300 0.031 0.000 0.963 157 D CA 0.727 54.758 54.000 0.051 0.000 0.864 157 D CB -0.091 40.730 40.800 0.035 0.000 0.936 157 D HN 0.520 nan 8.370 nan 0.000 0.505 158 D N -0.274 120.145 120.400 0.031 0.000 2.427 158 D HA 0.135 3.963 4.640 -1.353 0.000 0.224 158 D C -0.742 175.546 176.300 -0.020 0.000 1.157 158 D CA -0.125 53.879 54.000 0.006 0.000 0.828 158 D CB 0.087 40.894 40.800 0.011 0.000 0.974 158 D HN 0.227 nan 8.370 nan 0.000 0.498 159 E N 0.492 120.675 120.200 -0.027 0.000 2.290 159 E HA 0.369 3.907 4.350 -1.353 0.000 0.274 159 E C -0.932 175.486 176.600 -0.304 0.000 0.889 159 E CA -0.749 55.562 56.400 -0.149 0.000 0.760 159 E CB 1.442 31.105 29.700 -0.061 0.000 1.206 159 E HN 0.214 nan 8.360 nan 0.000 0.419 160 I N -0.202 120.061 120.570 -0.512 0.000 3.108 160 I HA 0.671 4.029 4.170 -1.353 0.000 0.312 160 I C -1.367 174.219 176.117 -0.884 0.000 1.095 160 I CA -0.885 60.105 61.300 -0.516 0.000 1.000 160 I CB 1.595 39.535 38.000 -0.100 0.000 1.229 160 I HN 0.436 nan 8.210 nan 0.000 0.454 161 Y N -0.593 119.650 120.300 -0.095 0.000 2.638 161 Y HA 0.673 4.410 4.550 -1.354 0.000 0.339 161 Y C -1.090 174.787 175.900 -0.038 0.000 1.084 161 Y CA -0.978 57.119 58.100 -0.005 0.000 1.068 161 Y CB 1.595 40.088 38.460 0.054 0.000 1.294 161 Y HN 0.454 nan 8.280 nan 0.000 0.480 162 D N 0.107 120.673 120.400 0.277 0.000 2.947 162 D HA 0.218 4.047 4.640 -1.353 0.000 0.224 162 D C -1.666 174.668 176.300 0.057 0.000 1.230 162 D CA -0.318 53.781 54.000 0.166 0.000 0.871 162 D CB 2.776 43.670 40.800 0.157 0.000 1.671 162 D HN 0.608 nan 8.370 nan 0.000 0.507 163 c N 2.741 121.243 118.600 -0.164 0.000 2.265 163 c HA 0.364 4.122 4.570 -1.353 0.000 0.332 163 c C 0.238 174.123 174.090 -0.342 0.000 1.248 163 c CA -0.506 55.470 56.329 -0.587 0.000 1.727 163 c CB -0.620 41.421 42.510 -0.781 0.000 2.348 163 c HN 0.452 nan 8.230 nan 0.000 0.519 164 K N 5.407 125.617 120.400 -0.317 0.000 2.253 164 K HA 0.577 4.085 4.320 -1.353 0.000 0.277 164 K C -1.048 175.436 176.600 -0.192 0.000 1.053 164 K CA -0.338 55.843 56.287 -0.176 0.000 0.892 164 K CB 0.808 33.251 32.500 -0.094 0.000 1.102 164 K HN 0.651 nan 8.250 nan 0.000 0.469 165 V N 4.556 124.384 119.914 -0.143 0.000 2.417 165 V HA 0.276 3.585 4.120 -1.353 0.000 0.291 165 V C -0.563 175.494 176.094 -0.063 0.000 1.024 165 V CA -0.730 61.497 62.300 -0.121 0.000 0.861 165 V CB 1.465 33.217 31.823 -0.119 0.000 0.985 165 V HN 0.796 nan 8.190 nan 0.000 0.436 166 E N 3.208 123.373 120.200 -0.058 0.000 2.165 166 E HA 0.611 4.149 4.350 -1.353 0.000 0.266 166 E C -1.313 175.263 176.600 -0.040 0.000 0.889 166 E CA -0.625 55.753 56.400 -0.038 0.000 0.756 166 E CB 2.053 31.724 29.700 -0.048 0.000 1.131 166 E HN 0.793 nan 8.360 nan 0.000 0.411 167 H N 1.661 120.637 119.070 -0.157 0.000 3.029 167 H HA 0.148 3.920 4.556 -1.308 0.000 0.358 167 H C -0.339 174.920 175.328 -0.115 0.000 1.129 167 H CA -0.706 55.194 56.048 -0.247 0.000 1.230 167 H CB 0.672 30.342 29.762 -0.153 0.000 1.827 167 H HN 0.548 nan 8.280 nan 0.000 0.530 168 W N 2.630 123.609 121.300 -0.535 0.000 2.480 168 W HA -0.004 4.560 4.660 -0.161 0.000 0.257 168 W C 1.539 177.937 176.519 -0.202 0.000 1.235 168 W CA 1.281 58.418 57.345 -0.348 0.000 1.218 168 W CB -0.911 28.308 29.460 -0.401 0.000 1.131 168 W HN 0.793 nan 8.180 nan 0.000 0.606 169 G N -0.134 108.715 108.800 0.081 0.000 3.088 169 G HA2 0.250 3.398 3.960 -1.353 0.000 0.212 169 G HA3 0.250 3.398 3.960 -1.353 0.000 0.212 169 G C 0.222 175.240 174.900 0.197 0.000 1.173 169 G CA -0.203 45.055 45.100 0.264 0.000 0.779 169 G HN 0.002 nan 8.290 nan 0.000 0.540 170 L N 0.378 121.693 121.223 0.154 0.000 2.341 170 L HA 0.337 3.865 4.340 -1.353 0.000 0.278 170 L C 0.145 177.059 176.870 0.074 0.000 1.005 170 L CA -0.947 53.954 54.840 0.101 0.000 0.818 170 L CB 2.108 44.220 42.059 0.087 0.000 1.259 170 L HN -0.077 nan 8.230 nan 0.000 0.418 171 D N 1.426 121.859 120.400 0.056 0.000 2.228 171 D HA -0.150 3.678 4.640 -1.353 0.000 0.203 171 D C 0.210 176.533 176.300 0.039 0.000 0.988 171 D CA 1.340 55.365 54.000 0.043 0.000 0.864 171 D CB 0.218 41.037 40.800 0.032 0.000 0.928 171 D HN 0.700 nan 8.370 nan 0.000 0.469 172 E N -2.055 118.168 120.200 0.038 0.000 2.416 172 E HA 0.451 3.989 4.350 -1.353 0.000 0.280 172 E C -3.016 173.600 176.600 0.027 0.000 1.055 172 E CA -1.919 54.500 56.400 0.031 0.000 0.825 172 E CB 0.618 30.332 29.700 0.024 0.000 1.312 172 E HN -0.311 nan 8.360 nan 0.000 0.452 173 P HA -0.024 nan 4.420 nan 0.000 0.263 173 P C -0.943 176.359 177.300 0.003 0.000 1.175 173 P CA 0.122 63.227 63.100 0.008 0.000 0.761 173 P CB 0.344 32.047 31.700 0.005 0.000 0.794 174 L N 4.112 125.330 121.223 -0.009 0.000 2.309 174 L HA 0.430 3.958 4.340 -1.353 0.000 0.282 174 L C -0.965 175.890 176.870 -0.025 0.000 1.036 174 L CA -0.627 54.206 54.840 -0.012 0.000 0.806 174 L CB 0.623 42.672 42.059 -0.017 0.000 1.220 174 L HN 0.151 nan 8.230 nan 0.000 0.429 175 L N 5.487 126.707 121.223 -0.005 0.000 2.372 175 L HA 0.460 3.988 4.340 -1.353 0.000 0.274 175 L C -0.680 176.210 176.870 0.034 0.000 0.988 175 L CA -0.622 54.222 54.840 0.007 0.000 0.833 175 L CB 1.585 43.665 42.059 0.034 0.000 1.236 175 L HN 0.589 nan 8.230 nan 0.000 0.410 176 K N 2.615 123.028 120.400 0.022 0.000 2.347 176 K HA 0.266 3.774 4.320 -1.353 0.000 0.262 176 K C -0.382 176.305 176.600 0.144 0.000 1.052 176 K CA -0.717 55.611 56.287 0.069 0.000 0.946 176 K CB 0.991 33.505 32.500 0.022 0.000 1.220 176 K HN 0.476 nan 8.250 nan 0.000 0.450 177 H N 1.077 120.207 119.070 0.100 0.000 2.771 177 H HA 0.222 3.965 4.556 -1.354 0.000 0.364 177 H C -1.040 174.443 175.328 0.258 0.000 1.133 177 H CA 0.857 56.993 56.048 0.146 0.000 1.423 177 H CB 0.569 30.376 29.762 0.074 0.000 1.425 177 H HN 0.612 nan 8.280 nan 0.000 0.606 178 W N 3.819 124.821 121.300 -0.496 0.000 3.707 178 W HA 0.300 4.148 4.660 -1.354 0.000 0.294 178 W C -1.829 174.566 176.519 -0.206 0.000 1.248 178 W CA -0.475 56.755 57.345 -0.192 0.000 1.217 178 W CB 1.075 30.507 29.460 -0.047 0.000 1.306 178 W HN 0.783 nan 8.180 nan 0.000 0.532 179 E N 4.671 124.308 120.200 -0.939 0.000 2.375 179 E HA 0.314 3.852 4.350 -1.353 0.000 0.280 179 E C -2.687 173.300 176.600 -1.022 0.000 0.972 179 E CA -2.179 53.814 56.400 -0.678 0.000 0.782 179 E CB 2.233 31.800 29.700 -0.223 0.000 1.229 179 E HN 0.121 nan 8.360 nan 0.000 0.439 180 P HA -0.051 nan 4.420 nan 0.000 0.238 180 P C -0.451 176.737 177.300 -0.188 0.000 1.434 180 P CA 0.437 63.391 63.100 -0.243 0.000 1.292 180 P CB -0.055 31.709 31.700 0.107 0.000 1.804 181 E N 0.000 120.058 120.200 -0.237 0.000 2.725 181 E HA 0.000 3.538 4.350 -1.353 0.000 0.291 181 E CA 0.000 56.322 56.400 -0.130 0.000 0.976 181 E CB 0.000 29.628 29.700 -0.120 0.000 0.812 181 E HN 0.000 nan 8.360 nan 0.000 0.440