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 1g9m_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLLESGAE VKKPGSSVKV ScKASGDTFI RYSFTWVRQA PGQGLEWMGR DATA SEQUENCE IITILDVAHY APHLQGRVTI TADKSTSTVY LELRNLRSDD TAVYFcAGVY DATA SEQUENCE EGEADEGEYR NNGFLKHWGQ GTLVTVTSAS TKGPSVFPLA PSSKSTSGGT DATA SEQUENCE AALGcLVKDY FPQPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP DATA SEQUENCE SSSLGTQTYI cNVNHKPSNT KVDKKVEPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.873 176.000 -0.212 0.000 1.003 1 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 1 Q CB 0.000 28.778 28.738 0.066 0.000 1.108 2 V N -0.368 119.272 119.914 -0.457 0.000 2.834 2 V HA 0.647 4.766 4.120 -0.001 0.000 0.301 2 V C -0.307 175.536 176.094 -0.418 0.000 1.066 2 V CA -0.410 61.633 62.300 -0.428 0.000 1.052 2 V CB 1.244 32.752 31.823 -0.525 0.000 1.021 2 V HN 0.641 nan 8.190 nan 0.000 0.480 3 Q N 3.125 122.798 119.800 -0.211 0.000 2.312 3 Q HA 0.652 4.991 4.340 -0.001 0.000 0.263 3 Q C -0.835 175.120 176.000 -0.076 0.000 0.995 3 Q CA -0.310 55.420 55.803 -0.121 0.000 0.853 3 Q CB 1.884 30.578 28.738 -0.072 0.000 1.300 3 Q HN 0.843 nan 8.270 nan 0.000 0.448 4 L N 4.035 125.245 121.223 -0.021 0.000 2.297 4 L HA 0.421 4.761 4.340 -0.001 0.000 0.277 4 L C -0.757 176.121 176.870 0.013 0.000 1.040 4 L CA -0.409 54.428 54.840 -0.006 0.000 0.867 4 L CB 0.230 42.312 42.059 0.038 0.000 1.244 4 L HN 0.402 nan 8.230 nan 0.000 0.433 5 L N 3.685 124.896 121.223 -0.020 0.000 2.260 5 L HA 0.351 4.690 4.340 -0.001 0.000 0.289 5 L C 0.440 177.311 176.870 0.003 0.000 1.057 5 L CA -0.220 54.619 54.840 -0.002 0.000 0.811 5 L CB 0.924 42.969 42.059 -0.023 0.000 1.184 5 L HN 0.565 nan 8.230 nan 0.000 0.429 6 E N 1.479 121.707 120.200 0.047 0.000 2.280 6 E HA 0.327 4.676 4.350 -0.001 0.000 0.264 6 E C -0.248 176.386 176.600 0.055 0.000 1.064 6 E CA -0.581 55.863 56.400 0.074 0.000 0.900 6 E CB 1.615 31.396 29.700 0.135 0.000 1.123 6 E HN 0.645 nan 8.360 nan 0.000 0.418 7 S N 0.065 115.803 115.700 0.063 0.000 2.614 7 S HA 0.368 4.838 4.470 -0.001 0.000 0.265 7 S C 0.632 175.252 174.600 0.035 0.000 1.303 7 S CA -0.716 57.508 58.200 0.040 0.000 1.000 7 S CB 1.092 64.317 63.200 0.042 0.000 0.935 7 S HN 0.607 nan 8.310 nan 0.000 0.551 8 G N 0.200 109.011 108.800 0.019 0.000 2.690 8 G HA2 0.449 4.409 3.960 -0.001 0.000 0.239 8 G HA3 0.449 4.409 3.960 -0.001 0.000 0.239 8 G C 0.416 175.318 174.900 0.003 0.000 1.233 8 G CA -0.356 44.750 45.100 0.010 0.000 0.847 8 G HN 1.291 nan 8.290 nan 0.000 0.588 9 A N 0.414 123.233 122.820 -0.002 0.000 2.583 9 A HA 0.384 4.704 4.320 -0.001 0.000 0.231 9 A C 0.442 178.014 177.584 -0.020 0.000 1.065 9 A CA 0.462 52.493 52.037 -0.011 0.000 0.760 9 A CB 0.187 19.178 19.000 -0.016 0.000 1.001 9 A HN 0.576 nan 8.150 nan 0.000 0.509 10 E N 0.286 120.469 120.200 -0.027 0.000 2.248 10 E HA 0.522 4.871 4.350 -0.001 0.000 0.267 10 E C -1.480 175.107 176.600 -0.023 0.000 0.877 10 E CA -0.563 55.816 56.400 -0.034 0.000 0.759 10 E CB 1.986 31.648 29.700 -0.063 0.000 1.182 10 E HN 0.301 nan 8.360 nan 0.000 0.418 11 V N 3.890 123.799 119.914 -0.009 0.000 2.380 11 V HA 0.376 4.495 4.120 -0.001 0.000 0.286 11 V C -0.207 175.917 176.094 0.050 0.000 1.015 11 V CA -0.761 61.552 62.300 0.022 0.000 0.834 11 V CB 1.205 33.036 31.823 0.013 0.000 1.009 11 V HN 0.390 nan 8.190 nan 0.000 0.428 12 K N 3.159 123.595 120.400 0.061 0.000 2.385 12 K HA 0.635 4.955 4.320 -0.001 0.000 0.248 12 K C -0.835 175.805 176.600 0.067 0.000 0.955 12 K CA -1.027 55.288 56.287 0.045 0.000 0.816 12 K CB 2.819 35.321 32.500 0.002 0.000 1.250 12 K HN 0.317 nan 8.250 nan 0.000 0.434 13 K N 1.556 121.982 120.400 0.043 0.000 2.154 13 K HA 0.343 4.662 4.320 -0.001 0.000 0.264 13 K C -2.404 174.207 176.600 0.018 0.000 1.008 13 K CA -2.012 54.294 56.287 0.032 0.000 0.937 13 K CB 0.229 32.737 32.500 0.013 0.000 1.002 13 K HN 0.264 nan 8.250 nan 0.000 0.469 14 P HA -0.002 nan 4.420 nan 0.000 0.266 14 P C 0.648 177.947 177.300 -0.002 0.000 1.195 14 P CA 0.763 63.868 63.100 0.008 0.000 0.768 14 P CB 0.446 32.149 31.700 0.006 0.000 0.838 15 G N 1.087 109.883 108.800 -0.007 0.000 2.234 15 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.235 15 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.235 15 G C 0.512 175.399 174.900 -0.021 0.000 0.997 15 G CA 0.133 45.225 45.100 -0.014 0.000 0.623 15 G HN 0.575 nan 8.290 nan 0.000 0.514 16 S N 0.142 115.830 115.700 -0.021 0.000 2.641 16 S HA 0.671 5.141 4.470 -0.001 0.000 0.261 16 S C 0.494 175.067 174.600 -0.045 0.000 1.257 16 S CA 0.335 58.518 58.200 -0.029 0.000 0.983 16 S CB 1.430 64.617 63.200 -0.022 0.000 0.990 16 S HN 0.614 nan 8.310 nan 0.000 0.572 17 S N 0.082 115.748 115.700 -0.055 0.000 2.537 17 S HA 0.684 5.153 4.470 -0.001 0.000 0.301 17 S C -0.902 173.643 174.600 -0.091 0.000 1.092 17 S CA -0.664 57.490 58.200 -0.077 0.000 1.048 17 S CB 1.723 64.878 63.200 -0.076 0.000 1.053 17 S HN 0.525 nan 8.310 nan 0.000 0.501 18 V N 2.187 122.026 119.914 -0.125 0.000 2.876 18 V HA 0.725 4.844 4.120 -0.001 0.000 0.312 18 V C -1.434 174.559 176.094 -0.167 0.000 1.085 18 V CA -0.714 61.498 62.300 -0.147 0.000 0.945 18 V CB 2.028 33.734 31.823 -0.195 0.000 1.017 18 V HN 0.862 nan 8.190 nan 0.000 0.428 19 K N 4.996 125.314 120.400 -0.136 0.000 2.664 19 K HA 0.591 4.910 4.320 -0.001 0.000 0.234 19 K C -1.024 175.545 176.600 -0.052 0.000 0.980 19 K CA -0.510 55.712 56.287 -0.109 0.000 0.996 19 K CB 1.589 34.037 32.500 -0.087 0.000 1.190 19 K HN 0.784 nan 8.250 nan 0.000 0.479 20 V N 0.901 120.737 119.914 -0.130 0.000 2.644 20 V HA 0.700 4.819 4.120 -0.001 0.000 0.295 20 V C -0.029 176.097 176.094 0.054 0.000 1.053 20 V CA -0.373 61.888 62.300 -0.066 0.000 0.987 20 V CB 1.384 33.108 31.823 -0.164 0.000 1.006 20 V HN 0.702 nan 8.190 nan 0.000 0.472 21 S N 3.265 119.019 115.700 0.089 0.000 2.689 21 S HA 0.774 5.243 4.470 -0.001 0.000 0.306 21 S C -0.569 174.049 174.600 0.030 0.000 1.104 21 S CA -0.553 57.591 58.200 -0.093 0.000 0.973 21 S CB 1.685 64.748 63.200 -0.229 0.000 1.121 21 S HN 1.595 nan 8.310 nan 0.000 0.523 22 c N 1.738 120.259 118.600 -0.131 0.000 2.727 22 c HA 0.681 5.250 4.570 -0.001 0.000 0.369 22 c C -1.044 172.894 174.090 -0.253 0.000 1.067 22 c CA -0.534 55.724 56.329 -0.118 0.000 1.273 22 c CB 0.440 42.867 42.510 -0.138 0.000 1.778 22 c HN 1.070 nan 8.230 nan 0.000 0.467 23 K N 4.222 124.503 120.400 -0.199 0.000 2.267 23 K HA 0.738 5.057 4.320 -0.001 0.000 0.282 23 K C -0.097 176.383 176.600 -0.200 0.000 1.078 23 K CA 0.082 56.233 56.287 -0.228 0.000 0.903 23 K CB 0.921 33.323 32.500 -0.163 0.000 1.111 23 K HN 0.812 nan 8.250 nan 0.000 0.475 24 A N 3.448 126.116 122.820 -0.252 0.000 2.301 24 A HA 0.666 4.986 4.320 -0.001 0.000 0.312 24 A C -0.778 176.726 177.584 -0.133 0.000 1.182 24 A CA -0.329 51.619 52.037 -0.148 0.000 0.826 24 A CB 0.506 19.484 19.000 -0.036 0.000 1.134 24 A HN 0.893 nan 8.150 nan 0.000 0.501 25 S N 0.416 116.054 115.700 -0.104 0.000 2.537 25 S HA 0.792 5.261 4.470 -0.001 0.000 0.270 25 S C 0.183 174.731 174.600 -0.086 0.000 1.142 25 S CA 0.124 58.273 58.200 -0.084 0.000 0.870 25 S CB 1.366 64.519 63.200 -0.079 0.000 1.112 25 S HN 2.496 nan 8.310 nan 0.000 0.466 26 G N 0.898 109.666 108.800 -0.053 0.000 2.421 26 G HA2 0.046 4.005 3.960 -0.001 0.000 0.188 26 G HA3 0.046 4.005 3.960 -0.001 0.000 0.188 26 G C -0.369 174.529 174.900 -0.003 0.000 1.001 26 G CA 0.362 45.434 45.100 -0.047 0.000 0.693 26 G HN 1.009 nan 8.290 nan 0.000 0.479 27 D N -1.430 118.987 120.400 0.028 0.000 3.145 27 D HA 0.520 5.159 4.640 -0.001 0.000 0.345 27 D C -0.639 175.781 176.300 0.200 0.000 1.391 27 D CA 0.124 54.205 54.000 0.135 0.000 0.930 27 D CB 0.321 41.275 40.800 0.258 0.000 1.451 27 D HN -0.003 nan 8.370 nan 0.000 0.555 28 T N 1.582 116.326 114.554 0.317 0.000 2.738 28 T HA 0.118 4.467 4.350 -0.001 0.000 0.294 28 T C 0.695 175.660 174.700 0.442 0.000 0.914 28 T CA -0.077 62.217 62.100 0.323 0.000 1.052 28 T CB -0.005 69.030 68.868 0.278 0.000 0.897 28 T HN 0.275 nan 8.240 nan 0.000 0.522 29 F N 4.566 124.640 119.950 0.205 0.000 2.115 29 F HA -0.183 4.343 4.527 -0.001 0.000 0.300 29 F C 1.873 177.874 175.800 0.336 0.000 1.092 29 F CA 1.511 59.654 58.000 0.239 0.000 1.245 29 F CB -0.345 38.729 39.000 0.124 0.000 0.995 29 F HN 0.713 nan 8.300 nan 0.000 0.481 30 I N -1.773 118.926 120.570 0.215 0.000 3.176 30 I HA -0.040 4.130 4.170 -0.001 0.000 0.275 30 I C 1.641 177.812 176.117 0.090 0.000 1.298 30 I CA 0.891 62.239 61.300 0.079 0.000 1.445 30 I CB -0.570 37.499 38.000 0.115 0.000 1.075 30 I HN 0.012 nan 8.210 nan 0.000 0.482 31 R N -0.200 120.401 120.500 0.168 0.000 2.356 31 R HA 0.264 4.603 4.340 -0.001 0.000 0.234 31 R C -0.831 175.346 176.300 -0.205 0.000 0.929 31 R CA 0.022 56.124 56.100 0.005 0.000 1.084 31 R CB 0.146 30.509 30.300 0.104 0.000 1.105 31 R HN 0.326 nan 8.270 nan 0.000 0.515 32 Y N -1.031 119.177 120.300 -0.153 0.000 2.602 32 Y HA 0.319 4.869 4.550 -0.001 0.000 0.342 32 Y C 0.250 175.869 175.900 -0.468 0.000 1.029 32 Y CA -1.278 56.611 58.100 -0.352 0.000 1.080 32 Y CB 1.931 40.121 38.460 -0.450 0.000 1.284 32 Y HN -0.167 nan 8.280 nan 0.000 0.485 33 S N 0.800 116.222 115.700 -0.464 0.000 2.513 33 S HA 0.829 5.299 4.470 -0.001 0.000 0.299 33 S C -1.424 172.783 174.600 -0.655 0.000 1.087 33 S CA -0.612 57.387 58.200 -0.335 0.000 1.012 33 S CB 0.838 63.962 63.200 -0.127 0.000 1.044 33 S HN 0.353 nan 8.310 nan 0.000 0.485 34 F N 0.706 120.605 119.950 -0.086 0.000 2.538 34 F HA 0.730 5.257 4.527 -0.001 0.000 0.325 34 F C 0.706 176.405 175.800 -0.169 0.000 1.066 34 F CA -0.469 57.434 58.000 -0.162 0.000 0.946 34 F CB 2.648 41.537 39.000 -0.185 0.000 1.199 34 F HN 0.606 nan 8.300 nan 0.000 0.473 35 T N 0.167 114.638 114.554 -0.138 0.000 2.903 35 T HA 0.390 4.739 4.350 -0.001 0.000 0.299 35 T C -1.744 172.729 174.700 -0.379 0.000 1.093 35 T CA -0.773 61.223 62.100 -0.174 0.000 1.002 35 T CB 1.210 70.019 68.868 -0.097 0.000 1.127 35 T HN 0.424 nan 8.240 nan 0.000 0.488 36 W N 1.125 122.337 121.300 -0.147 0.000 2.632 36 W HA 0.696 5.355 4.660 -0.001 0.000 0.328 36 W C -1.056 175.410 176.519 -0.087 0.000 1.044 36 W CA -0.596 56.720 57.345 -0.049 0.000 1.225 36 W CB 1.626 31.089 29.460 0.006 0.000 1.396 36 W HN 0.333 nan 8.180 nan 0.000 0.499 37 V N 4.194 124.302 119.914 0.324 0.000 2.524 37 V HA 0.467 4.586 4.120 -0.001 0.000 0.297 37 V C -0.282 176.002 176.094 0.317 0.000 1.035 37 V CA -1.257 61.227 62.300 0.308 0.000 0.867 37 V CB 1.369 33.450 31.823 0.430 0.000 1.004 37 V HN 0.596 nan 8.190 nan 0.000 0.426 38 R N 3.246 123.794 120.500 0.081 0.000 2.596 38 R HA 0.852 5.192 4.340 -0.001 0.000 0.267 38 R C -0.528 175.758 176.300 -0.024 0.000 1.026 38 R CA -0.816 55.139 56.100 -0.241 0.000 1.087 38 R CB 1.431 31.278 30.300 -0.755 0.000 1.132 38 R HN 0.657 nan 8.270 nan 0.000 0.531 39 Q N 1.059 120.816 119.800 -0.072 0.000 2.296 39 Q HA 0.441 4.781 4.340 -0.001 0.000 0.254 39 Q C -1.733 174.276 176.000 0.015 0.000 0.936 39 Q CA -0.612 55.222 55.803 0.052 0.000 0.834 39 Q CB 2.089 30.943 28.738 0.194 0.000 1.340 39 Q HN 0.883 nan 8.270 nan 0.000 0.428 40 A N 5.166 128.005 122.820 0.032 0.000 2.388 40 A HA 0.577 4.897 4.320 -0.001 0.000 0.257 40 A C -2.223 175.399 177.584 0.063 0.000 1.095 40 A CA -1.230 50.837 52.037 0.051 0.000 0.791 40 A CB 0.002 19.039 19.000 0.061 0.000 1.029 40 A HN 0.628 nan 8.150 nan 0.000 0.489 41 P HA 0.046 nan 4.420 nan 0.000 0.260 41 P C 0.870 178.210 177.300 0.067 0.000 1.172 41 P CA 1.769 64.909 63.100 0.067 0.000 0.760 41 P CB 0.419 32.161 31.700 0.071 0.000 0.773 42 G N 1.713 110.550 108.800 0.062 0.000 2.179 42 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.260 42 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.260 42 G C 0.079 175.011 174.900 0.052 0.000 0.977 42 G CA -0.098 45.036 45.100 0.057 0.000 0.641 42 G HN 0.604 nan 8.290 nan 0.000 0.533 43 Q N -0.153 119.681 119.800 0.057 0.000 2.486 43 Q HA 0.715 5.055 4.340 -0.001 0.000 0.274 43 Q C 0.890 176.925 176.000 0.058 0.000 1.076 43 Q CA -0.131 55.704 55.803 0.054 0.000 0.872 43 Q CB 0.464 29.235 28.738 0.055 0.000 1.383 43 Q HN 0.518 nan 8.270 nan 0.000 0.478 44 G N -0.231 108.603 108.800 0.057 0.000 2.508 44 G HA2 0.523 4.482 3.960 -0.001 0.000 0.278 44 G HA3 0.523 4.482 3.960 -0.001 0.000 0.278 44 G C -0.448 174.506 174.900 0.089 0.000 1.389 44 G CA -0.664 44.474 45.100 0.063 0.000 1.050 44 G HN 0.312 nan 8.290 nan 0.000 0.522 45 L N -0.260 121.026 121.223 0.105 0.000 2.350 45 L HA 0.472 4.812 4.340 -0.001 0.000 0.275 45 L C 0.220 177.197 176.870 0.178 0.000 1.099 45 L CA -0.305 54.631 54.840 0.159 0.000 0.808 45 L CB 1.370 43.532 42.059 0.172 0.000 1.149 45 L HN 0.527 nan 8.230 nan 0.000 0.442 46 E N 2.067 122.390 120.200 0.205 0.000 2.244 46 E HA 0.128 4.477 4.350 -0.001 0.000 0.260 46 E C -1.572 175.209 176.600 0.302 0.000 0.884 46 E CA -0.776 55.761 56.400 0.227 0.000 0.777 46 E CB 1.284 31.082 29.700 0.164 0.000 1.197 46 E HN 0.502 nan 8.360 nan 0.000 0.416 47 W N 6.451 127.863 121.300 0.186 0.000 2.308 47 W HA 0.068 4.728 4.660 -0.001 0.000 0.324 47 W C 0.392 177.062 176.519 0.251 0.000 1.387 47 W CA 0.374 57.841 57.345 0.203 0.000 1.250 47 W CB 0.626 30.182 29.460 0.161 0.000 1.257 47 W HN 0.719 nan 8.180 nan 0.000 0.554 48 M N 4.166 123.534 119.600 -0.386 0.000 2.800 48 M HA 0.343 4.823 4.480 -0.001 0.000 0.257 48 M C 0.959 176.877 176.300 -0.637 0.000 1.309 48 M CA 0.993 56.141 55.300 -0.253 0.000 1.202 48 M CB 0.278 32.866 32.600 -0.020 0.000 1.273 48 M HN 0.521 nan 8.290 nan 0.000 0.528 49 G N 0.561 108.581 108.800 -1.301 0.000 2.325 49 G HA2 0.458 4.418 3.960 -0.001 0.000 0.297 49 G HA3 0.458 4.418 3.960 -0.001 0.000 0.297 49 G C -2.014 172.508 174.900 -0.630 0.000 1.448 49 G CA -0.899 43.512 45.100 -1.148 0.000 0.838 49 G HN 0.221 nan 8.290 nan 0.000 0.579 50 R N -0.449 119.942 120.500 -0.182 0.000 2.626 50 R HA 0.742 5.082 4.340 -0.001 0.000 0.274 50 R C -1.720 174.621 176.300 0.069 0.000 1.031 50 R CA -0.887 55.252 56.100 0.065 0.000 0.898 50 R CB 1.997 32.479 30.300 0.304 0.000 1.222 50 R HN 0.770 nan 8.270 nan 0.000 0.455 51 I N 4.861 125.485 120.570 0.090 0.000 2.474 51 I HA 0.400 4.570 4.170 -0.001 0.000 0.294 51 I C -0.719 175.460 176.117 0.105 0.000 1.005 51 I CA -1.146 60.209 61.300 0.091 0.000 1.113 51 I CB 1.626 39.696 38.000 0.118 0.000 1.289 51 I HN 0.710 nan 8.210 nan 0.000 0.436 52 I N 7.528 128.145 120.570 0.079 0.000 2.224 52 I HA 0.078 4.248 4.170 -0.001 0.000 0.293 52 I C 1.350 177.469 176.117 0.003 0.000 1.155 52 I CA -0.062 61.260 61.300 0.037 0.000 1.297 52 I CB 0.385 38.323 38.000 -0.103 0.000 1.487 52 I HN 0.710 nan 8.210 nan 0.000 0.564 53 T N 3.363 117.940 114.554 0.038 0.000 2.684 53 T HA -0.295 4.055 4.350 -0.001 0.000 0.267 53 T C 1.866 176.559 174.700 -0.012 0.000 1.032 53 T CA 1.803 63.901 62.100 -0.003 0.000 1.155 53 T CB -0.168 68.618 68.868 -0.136 0.000 0.857 53 T HN 0.525 nan 8.240 nan 0.000 0.457 54 I N 0.133 120.688 120.570 -0.025 0.000 2.179 54 I HA -0.054 4.116 4.170 -0.001 0.000 0.242 54 I C 1.818 177.901 176.117 -0.056 0.000 1.088 54 I CA 1.318 62.599 61.300 -0.033 0.000 1.357 54 I CB -0.276 37.695 38.000 -0.048 0.000 1.051 54 I HN 0.097 nan 8.210 nan 0.000 0.409 55 L N 0.007 121.163 121.223 -0.111 0.000 2.341 55 L HA 0.039 4.379 4.340 -0.001 0.000 0.214 55 L C 0.863 177.713 176.870 -0.033 0.000 1.115 55 L CA 1.119 55.907 54.840 -0.087 0.000 0.820 55 L CB -0.801 41.180 42.059 -0.131 0.000 0.944 55 L HN 0.385 nan 8.230 nan 0.000 0.452 56 D N -0.463 119.930 120.400 -0.012 0.000 2.947 56 D HA -0.165 4.474 4.640 -0.001 0.000 0.224 56 D C -0.687 175.618 176.300 0.008 0.000 1.132 56 D CA 0.366 54.380 54.000 0.022 0.000 0.801 56 D CB -0.968 39.853 40.800 0.035 0.000 1.097 56 D HN 0.014 nan 8.370 nan 0.000 0.431 57 V N 0.129 120.035 119.914 -0.013 0.000 2.495 57 V HA 0.891 5.010 4.120 -0.001 0.000 0.298 57 V C 0.644 176.682 176.094 -0.092 0.000 1.031 57 V CA -0.203 62.066 62.300 -0.053 0.000 0.871 57 V CB 1.766 33.565 31.823 -0.040 0.000 0.988 57 V HN 0.383 nan 8.190 nan 0.000 0.432 58 A N 3.461 126.149 122.820 -0.220 0.000 2.356 58 A HA 0.928 5.247 4.320 -0.001 0.000 0.323 58 A C -1.163 176.012 177.584 -0.683 0.000 1.119 58 A CA -0.546 51.290 52.037 -0.335 0.000 0.790 58 A CB 1.114 19.913 19.000 -0.335 0.000 1.273 58 A HN 0.977 nan 8.150 nan 0.000 0.452 59 H N -0.498 118.369 119.070 -0.338 0.000 2.667 59 H HA 0.588 5.144 4.556 -0.001 0.000 0.353 59 H C -1.597 173.592 175.328 -0.232 0.000 1.072 59 H CA -0.163 55.806 56.048 -0.132 0.000 1.214 59 H CB 1.164 30.981 29.762 0.091 0.000 1.600 59 H HN 0.606 nan 8.280 nan 0.000 0.527 60 Y N 0.188 120.633 120.300 0.242 0.000 2.587 60 Y HA 0.647 5.197 4.550 -0.001 0.000 0.337 60 Y C 0.472 176.552 175.900 0.300 0.000 1.065 60 Y CA -1.441 56.751 58.100 0.153 0.000 1.126 60 Y CB 1.117 39.597 38.460 0.032 0.000 1.279 60 Y HN 0.743 nan 8.280 nan 0.000 0.489 61 A N 1.993 125.076 122.820 0.439 0.000 2.425 61 A HA 0.299 4.619 4.320 -0.001 0.000 0.249 61 A C -1.880 175.893 177.584 0.316 0.000 1.084 61 A CA -1.127 51.211 52.037 0.502 0.000 0.781 61 A CB -0.088 19.247 19.000 0.558 0.000 1.019 61 A HN 0.639 nan 8.150 nan 0.000 0.490 62 P HA -0.267 nan 4.420 nan 0.000 0.213 62 P C 1.274 178.684 177.300 0.183 0.000 1.176 62 P CA 2.092 65.331 63.100 0.231 0.000 0.919 62 P CB -0.262 31.570 31.700 0.220 0.000 0.791 63 H N -1.260 117.881 119.070 0.119 0.000 2.554 63 H HA -0.066 4.490 4.556 -0.001 0.000 0.290 63 H C 1.357 176.733 175.328 0.079 0.000 1.058 63 H CA 1.058 57.160 56.048 0.091 0.000 1.224 63 H CB -0.809 29.009 29.762 0.094 0.000 1.359 63 H HN 0.141 nan 8.280 nan 0.000 0.589 64 L N -0.006 120.953 121.223 -0.440 0.000 2.653 64 L HA 0.168 4.508 4.340 -0.001 0.000 0.230 64 L C 0.958 177.718 176.870 -0.183 0.000 1.055 64 L CA 0.286 54.904 54.840 -0.370 0.000 0.880 64 L CB -0.113 41.678 42.059 -0.447 0.000 1.195 64 L HN 0.074 nan 8.230 nan 0.000 0.492 65 Q N 0.557 120.308 119.800 -0.081 0.000 2.362 65 Q HA 0.217 4.556 4.340 -0.001 0.000 0.305 65 Q C 0.934 176.861 176.000 -0.121 0.000 1.120 65 Q CA 1.360 57.116 55.803 -0.078 0.000 1.011 65 Q CB 0.092 28.875 28.738 0.075 0.000 1.048 65 Q HN 0.553 nan 8.270 nan 0.000 0.386 66 G N 4.054 112.723 108.800 -0.218 0.000 2.796 66 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.198 66 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.198 66 G C 0.507 175.302 174.900 -0.174 0.000 1.062 66 G CA 0.063 45.068 45.100 -0.158 0.000 0.752 66 G HN 0.608 nan 8.290 nan 0.000 0.487 67 R N 0.027 120.417 120.500 -0.183 0.000 2.577 67 R HA 0.681 5.021 4.340 -0.001 0.000 0.344 67 R C -0.285 175.898 176.300 -0.195 0.000 1.037 67 R CA 0.210 56.215 56.100 -0.158 0.000 1.102 67 R CB 0.923 31.160 30.300 -0.104 0.000 1.313 67 R HN 0.684 nan 8.270 nan 0.000 0.561 68 V N 0.631 120.363 119.914 -0.302 0.000 2.789 68 V HA 0.606 4.725 4.120 -0.001 0.000 0.311 68 V C -1.450 174.348 176.094 -0.493 0.000 1.073 68 V CA -0.250 61.863 62.300 -0.312 0.000 0.921 68 V CB 2.478 34.161 31.823 -0.233 0.000 1.009 68 V HN 0.361 nan 8.190 nan 0.000 0.426 69 T N 7.486 121.907 114.554 -0.221 0.000 2.971 69 T HA 0.608 4.958 4.350 -0.001 0.000 0.304 69 T C -0.882 173.901 174.700 0.138 0.000 1.038 69 T CA -0.204 61.862 62.100 -0.056 0.000 1.007 69 T CB 1.312 70.134 68.868 -0.077 0.000 1.055 69 T HN 0.551 nan 8.240 nan 0.000 0.451 70 I N 3.189 123.975 120.570 0.361 0.000 2.465 70 I HA 0.649 4.818 4.170 -0.001 0.000 0.291 70 I C 0.347 176.606 176.117 0.236 0.000 1.014 70 I CA -0.700 60.755 61.300 0.258 0.000 1.093 70 I CB 2.208 40.372 38.000 0.274 0.000 1.267 70 I HN 0.780 nan 8.210 nan 0.000 0.431 71 T N 2.005 116.714 114.554 0.257 0.000 2.812 71 T HA 0.907 5.257 4.350 -0.001 0.000 0.294 71 T C -0.999 173.889 174.700 0.312 0.000 1.159 71 T CA -0.943 61.303 62.100 0.242 0.000 1.008 71 T CB 2.299 71.277 68.868 0.184 0.000 1.289 71 T HN 0.770 nan 8.240 nan 0.000 0.514 72 A N 0.749 123.740 122.820 0.285 0.000 2.488 72 A HA 0.667 4.986 4.320 -0.001 0.000 0.298 72 A C -1.591 176.175 177.584 0.302 0.000 1.044 72 A CA -0.682 51.554 52.037 0.333 0.000 0.693 72 A CB 1.822 21.049 19.000 0.378 0.000 1.272 72 A HN 0.854 nan 8.150 nan 0.000 0.402 73 D N 1.853 122.405 120.400 0.252 0.000 2.473 73 D HA 0.366 5.006 4.640 -0.001 0.000 0.226 73 D C 0.637 176.996 176.300 0.097 0.000 1.089 73 D CA -0.383 53.714 54.000 0.161 0.000 0.883 73 D CB 1.093 41.973 40.800 0.135 0.000 1.029 73 D HN 0.324 nan 8.370 nan 0.000 0.517 74 K N 0.773 121.307 120.400 0.225 0.000 2.286 74 K HA -0.163 4.156 4.320 -0.001 0.000 0.203 74 K C 1.957 178.591 176.600 0.056 0.000 1.045 74 K CA 1.350 57.794 56.287 0.262 0.000 0.935 74 K CB -0.150 32.516 32.500 0.277 0.000 0.737 74 K HN 0.441 nan 8.250 nan 0.000 0.460 75 S N -0.566 115.146 115.700 0.020 0.000 2.383 75 S HA -0.120 4.349 4.470 -0.001 0.000 0.227 75 S C 1.891 176.444 174.600 -0.079 0.000 1.026 75 S CA 1.419 59.612 58.200 -0.012 0.000 0.981 75 S CB -0.576 62.628 63.200 0.005 0.000 0.818 75 S HN 0.401 nan 8.310 nan 0.000 0.472 76 T N -2.196 112.278 114.554 -0.134 0.000 3.092 76 T HA 0.378 4.728 4.350 -0.001 0.000 0.258 76 T C 0.397 174.869 174.700 -0.380 0.000 1.031 76 T CA 0.266 62.256 62.100 -0.183 0.000 0.925 76 T CB -0.398 68.405 68.868 -0.107 0.000 1.036 76 T HN 0.299 nan 8.240 nan 0.000 0.544 77 S N 1.075 116.373 115.700 -0.670 0.000 3.628 77 S HA -0.131 4.338 4.470 -0.001 0.000 0.373 77 S C 0.110 173.983 174.600 -1.213 0.000 0.968 77 S CA 0.769 58.088 58.200 -1.469 0.000 1.215 77 S CB -2.112 60.616 63.200 -0.787 0.000 0.912 77 S HN 0.841 nan 8.310 nan 0.000 0.495 78 T N 0.840 114.871 114.554 -0.872 0.000 2.893 78 T HA 0.641 4.991 4.350 -0.001 0.000 0.291 78 T C 0.051 174.560 174.700 -0.319 0.000 1.028 78 T CA -0.642 61.140 62.100 -0.530 0.000 0.995 78 T CB 1.996 70.605 68.868 -0.431 0.000 1.051 78 T HN 0.103 nan 8.240 nan 0.000 0.470 79 V N 2.402 122.113 119.914 -0.338 0.000 2.715 79 V HA 0.617 4.736 4.120 -0.001 0.000 0.310 79 V C -1.366 174.636 176.094 -0.153 0.000 1.054 79 V CA -0.844 61.406 62.300 -0.083 0.000 0.928 79 V CB 1.520 33.271 31.823 -0.119 0.000 1.007 79 V HN 0.817 nan 8.190 nan 0.000 0.437 80 Y N 2.649 123.124 120.300 0.291 0.000 2.499 80 Y HA 0.680 5.229 4.550 -0.001 0.000 0.347 80 Y C -0.288 175.596 175.900 -0.028 0.000 0.987 80 Y CA -0.766 57.423 58.100 0.147 0.000 1.044 80 Y CB 2.041 40.522 38.460 0.035 0.000 1.245 80 Y HN 0.426 nan 8.280 nan 0.000 0.461 81 L N 2.836 123.876 121.223 -0.304 0.000 2.386 81 L HA 0.592 4.932 4.340 -0.001 0.000 0.271 81 L C -1.243 175.394 176.870 -0.387 0.000 0.993 81 L CA -0.528 53.869 54.840 -0.738 0.000 0.819 81 L CB 2.015 42.953 42.059 -1.867 0.000 1.294 81 L HN 0.794 nan 8.230 nan 0.000 0.414 82 E N 5.192 125.234 120.200 -0.263 0.000 2.224 82 E HA 0.428 4.778 4.350 -0.001 0.000 0.265 82 E C -1.932 174.546 176.600 -0.204 0.000 0.878 82 E CA -0.630 55.648 56.400 -0.204 0.000 0.759 82 E CB 2.308 31.925 29.700 -0.138 0.000 1.164 82 E HN 0.609 nan 8.360 nan 0.000 0.414 83 L N 5.532 126.631 121.223 -0.207 0.000 2.325 83 L HA 0.534 4.873 4.340 -0.001 0.000 0.281 83 L C -0.071 176.719 176.870 -0.133 0.000 1.004 83 L CA -0.697 54.041 54.840 -0.171 0.000 0.823 83 L CB 1.277 43.221 42.059 -0.192 0.000 1.236 83 L HN 0.591 nan 8.230 nan 0.000 0.415 84 R N 2.515 122.948 120.500 -0.111 0.000 2.782 84 R HA 0.449 4.789 4.340 -0.001 0.000 0.258 84 R C -0.300 175.961 176.300 -0.066 0.000 1.055 84 R CA -0.631 55.416 56.100 -0.088 0.000 1.065 84 R CB 0.677 30.924 30.300 -0.087 0.000 1.172 84 R HN 0.689 nan 8.270 nan 0.000 0.510 85 N N 0.351 119.020 118.700 -0.052 0.000 2.688 85 N HA -0.185 4.555 4.740 -0.001 0.000 0.258 85 N C -0.679 174.816 175.510 -0.025 0.000 1.016 85 N CA 0.038 53.068 53.050 -0.035 0.000 0.747 85 N CB -0.909 37.559 38.487 -0.032 0.000 0.895 85 N HN 0.433 nan 8.380 nan 0.000 0.543 86 L N 0.489 121.695 121.223 -0.027 0.000 2.543 86 L HA 0.061 4.401 4.340 -0.001 0.000 0.285 86 L C 1.108 177.983 176.870 0.008 0.000 1.236 86 L CA 0.618 55.450 54.840 -0.013 0.000 0.871 86 L CB 0.277 42.325 42.059 -0.018 0.000 1.121 86 L HN 0.253 nan 8.230 nan 0.000 0.501 87 R N 0.865 121.382 120.500 0.027 0.000 2.803 87 R HA 0.243 4.583 4.340 -0.001 0.000 0.276 87 R C 0.956 177.289 176.300 0.056 0.000 0.978 87 R CA -0.249 55.874 56.100 0.038 0.000 0.939 87 R CB 1.751 32.078 30.300 0.045 0.000 1.179 87 R HN 0.743 nan 8.270 nan 0.000 0.472 88 S N 0.423 116.154 115.700 0.051 0.000 2.383 88 S HA -0.194 4.276 4.470 -0.001 0.000 0.229 88 S C 1.093 175.742 174.600 0.082 0.000 1.030 88 S CA 1.715 59.952 58.200 0.062 0.000 1.002 88 S CB -0.289 62.937 63.200 0.042 0.000 0.829 88 S HN 0.716 nan 8.310 nan 0.000 0.467 89 D N 1.484 121.930 120.400 0.078 0.000 2.350 89 D HA -0.120 4.520 4.640 -0.001 0.000 0.216 89 D C 0.700 177.071 176.300 0.118 0.000 0.968 89 D CA 0.810 54.864 54.000 0.090 0.000 0.894 89 D CB -0.540 40.309 40.800 0.081 0.000 0.909 89 D HN 0.317 nan 8.370 nan 0.000 0.520 90 D N 0.651 121.129 120.400 0.130 0.000 2.347 90 D HA -0.033 4.607 4.640 -0.001 0.000 0.215 90 D C 0.230 176.674 176.300 0.240 0.000 0.976 90 D CA 0.431 54.545 54.000 0.190 0.000 0.884 90 D CB -0.228 40.663 40.800 0.151 0.000 0.915 90 D HN 0.117 nan 8.370 nan 0.000 0.526 91 T N 1.380 116.040 114.554 0.178 0.000 2.871 91 T HA 0.396 4.745 4.350 -0.001 0.000 0.296 91 T C 0.266 175.080 174.700 0.190 0.000 0.998 91 T CA 0.261 62.473 62.100 0.187 0.000 1.162 91 T CB 0.670 69.636 68.868 0.164 0.000 0.947 91 T HN 0.194 nan 8.240 nan 0.000 0.536 92 A N 3.045 126.003 122.820 0.230 0.000 2.441 92 A HA 0.537 4.856 4.320 -0.001 0.000 0.295 92 A C -1.113 176.555 177.584 0.139 0.000 0.992 92 A CA -0.814 51.294 52.037 0.119 0.000 0.603 92 A CB 0.564 19.546 19.000 -0.030 0.000 1.385 92 A HN 0.575 nan 8.150 nan 0.000 0.470 93 V N 0.885 120.788 119.914 -0.019 0.000 2.509 93 V HA 0.436 4.556 4.120 -0.001 0.000 0.284 93 V C -1.000 174.976 176.094 -0.196 0.000 1.047 93 V CA 0.147 62.392 62.300 -0.091 0.000 0.952 93 V CB 0.859 32.518 31.823 -0.274 0.000 0.988 93 V HN 0.658 nan 8.190 nan 0.000 0.469 94 Y N 4.471 124.682 120.300 -0.149 0.000 2.331 94 Y HA 0.537 5.087 4.550 -0.001 0.000 0.338 94 Y C -0.252 175.695 175.900 0.079 0.000 0.976 94 Y CA -0.455 57.678 58.100 0.055 0.000 1.137 94 Y CB 1.291 39.821 38.460 0.116 0.000 1.172 94 Y HN 0.485 nan 8.280 nan 0.000 0.478 95 F N 2.593 122.802 119.950 0.431 0.000 2.421 95 F HA 0.454 4.980 4.527 -0.001 0.000 0.337 95 F C 0.123 176.015 175.800 0.154 0.000 1.105 95 F CA -1.168 57.046 58.000 0.356 0.000 1.049 95 F CB 1.080 40.356 39.000 0.460 0.000 1.139 95 F HN 0.420 nan 8.300 nan 0.000 0.479 96 c N 3.852 122.480 118.600 0.046 0.000 2.329 96 c HA 0.962 5.531 4.570 -0.001 0.000 0.329 96 c C -0.408 173.455 174.090 -0.379 0.000 1.275 96 c CA -0.179 55.721 56.329 -0.715 0.000 1.726 96 c CB -0.644 41.277 42.510 -0.983 0.000 2.291 96 c HN 0.989 nan 8.230 nan 0.000 0.514 97 A N 4.086 126.589 122.820 -0.528 0.000 2.572 97 A HA 0.981 5.301 4.320 -0.001 0.000 0.295 97 A C -0.374 177.004 177.584 -0.343 0.000 1.072 97 A CA 0.095 51.787 52.037 -0.575 0.000 0.691 97 A CB 1.404 19.532 19.000 -1.454 0.000 1.291 97 A HN 1.840 nan 8.150 nan 0.000 0.404 98 G N -1.019 107.608 108.800 -0.288 0.000 2.725 98 G HA2 0.852 4.811 3.960 -0.001 0.000 0.288 98 G HA3 0.852 4.811 3.960 -0.001 0.000 0.288 98 G C -1.049 173.690 174.900 -0.269 0.000 1.399 98 G CA -0.042 44.808 45.100 -0.417 0.000 0.859 98 G HN 2.038 nan 8.290 nan 0.000 0.479 99 V N -2.525 117.217 119.914 -0.286 0.000 3.048 99 V HA 0.601 4.721 4.120 -0.001 0.000 0.303 99 V C -1.164 174.757 176.094 -0.290 0.000 1.214 99 V CA -1.371 60.784 62.300 -0.241 0.000 0.984 99 V CB 1.226 32.732 31.823 -0.528 0.000 1.054 99 V HN 0.882 nan 8.190 nan 0.000 0.430 100 Y N 2.191 122.188 120.300 -0.505 0.000 2.425 100 Y HA 0.448 4.997 4.550 -0.001 0.000 0.331 100 Y C 1.206 176.750 175.900 -0.593 0.000 1.157 100 Y CA 0.188 57.805 58.100 -0.805 0.000 1.372 100 Y CB 1.378 39.477 38.460 -0.600 0.000 1.253 100 Y HN 0.855 nan 8.280 nan 0.000 0.536 101 E N 3.300 122.820 120.200 -1.134 0.000 2.490 101 E HA 0.286 4.636 4.350 -0.001 0.000 0.209 101 E C 0.837 176.817 176.600 -1.034 0.000 0.971 101 E CA 0.668 56.428 56.400 -1.068 0.000 0.988 101 E CB 0.690 29.537 29.700 -1.422 0.000 1.029 101 E HN 0.953 nan 8.360 nan 0.000 0.496 102 G N 1.627 109.509 108.800 -1.529 0.000 2.342 102 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.220 102 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.220 102 G C -1.053 173.471 174.900 -0.627 0.000 1.243 102 G CA -0.831 43.706 45.100 -0.939 0.000 1.083 102 G HN 0.039 nan 8.290 nan 0.000 0.500 103 E N 1.264 121.331 120.200 -0.222 0.000 1.979 103 E HA 0.416 4.766 4.350 -0.001 0.000 0.285 103 E C 1.594 178.164 176.600 -0.051 0.000 1.188 103 E CA 0.222 56.575 56.400 -0.077 0.000 1.214 103 E CB 0.578 30.279 29.700 0.001 0.000 1.210 103 E HN 0.803 nan 8.360 nan 0.000 0.477 104 A N 3.169 125.954 122.820 -0.058 0.000 1.948 104 A HA -0.254 4.066 4.320 -0.001 0.000 0.220 104 A C 1.848 179.461 177.584 0.048 0.000 1.177 104 A CA 1.945 54.027 52.037 0.075 0.000 0.636 104 A CB -0.219 18.881 19.000 0.166 0.000 0.815 104 A HN 0.559 nan 8.150 nan 0.000 0.449 105 D N -0.586 119.838 120.400 0.039 0.000 2.309 105 D HA -0.138 4.502 4.640 -0.001 0.000 0.212 105 D C 0.907 177.225 176.300 0.031 0.000 0.968 105 D CA 1.096 55.120 54.000 0.041 0.000 0.882 105 D CB -0.309 40.525 40.800 0.056 0.000 0.918 105 D HN 0.441 nan 8.370 nan 0.000 0.503 106 E N -0.573 119.642 120.200 0.025 0.000 2.501 106 E HA 0.240 4.589 4.350 -0.001 0.000 0.201 106 E C 1.287 177.895 176.600 0.015 0.000 1.016 106 E CA 0.401 56.812 56.400 0.020 0.000 0.920 106 E CB 0.808 30.520 29.700 0.019 0.000 1.023 106 E HN 0.479 nan 8.360 nan 0.000 0.474 107 G N 2.078 110.889 108.800 0.018 0.000 2.176 107 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.232 107 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.232 107 G C 0.157 175.074 174.900 0.028 0.000 0.986 107 G CA 0.232 45.343 45.100 0.018 0.000 0.643 107 G HN 0.274 nan 8.290 nan 0.000 0.522 108 E N -0.179 120.032 120.200 0.018 0.000 2.115 108 E HA 0.617 4.966 4.350 -0.001 0.000 0.282 108 E C -1.416 175.184 176.600 0.000 0.000 0.987 108 E CA -0.962 55.434 56.400 -0.008 0.000 0.797 108 E CB 0.590 30.260 29.700 -0.050 0.000 1.086 108 E HN 0.279 nan 8.360 nan 0.000 0.397 109 Y N 4.501 124.723 120.300 -0.130 0.000 2.307 109 Y HA 0.235 4.785 4.550 -0.001 0.000 0.323 109 Y C 0.366 176.183 175.900 -0.139 0.000 1.100 109 Y CA -0.716 57.288 58.100 -0.160 0.000 1.140 109 Y CB 1.026 39.409 38.460 -0.128 0.000 1.159 109 Y HN 0.566 nan 8.280 nan 0.000 0.436 110 R N 2.183 122.450 120.500 -0.388 0.000 2.200 110 R HA -0.040 4.299 4.340 -0.001 0.000 0.208 110 R C 0.322 176.508 176.300 -0.189 0.000 1.033 110 R CA 0.768 56.729 56.100 -0.231 0.000 1.000 110 R CB -0.387 29.768 30.300 -0.241 0.000 0.906 110 R HN 0.851 nan 8.270 nan 0.000 0.462 111 N N 1.746 120.258 118.700 -0.314 0.000 2.727 111 N HA -0.147 4.593 4.740 -0.001 0.000 0.251 111 N C -1.239 174.165 175.510 -0.177 0.000 1.040 111 N CA 0.210 53.201 53.050 -0.098 0.000 0.712 111 N CB -1.153 37.381 38.487 0.079 0.000 0.912 111 N HN 0.170 nan 8.380 nan 0.000 0.545 112 N N -0.243 118.257 118.700 -0.334 0.000 2.497 112 N HA 0.200 4.940 4.740 -0.001 0.000 0.268 112 N C 1.372 176.638 175.510 -0.406 0.000 1.171 112 N CA 0.878 53.692 53.050 -0.393 0.000 0.948 112 N CB 0.989 39.053 38.487 -0.705 0.000 1.069 112 N HN 0.531 nan 8.380 nan 0.000 0.460 113 G N 2.066 110.704 108.800 -0.270 0.000 2.510 113 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.212 113 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.212 113 G C 0.466 175.264 174.900 -0.171 0.000 1.151 113 G CA -0.107 44.890 45.100 -0.171 0.000 0.817 113 G HN 0.594 nan 8.290 nan 0.000 0.534 114 F N 0.445 120.370 119.950 -0.043 0.000 2.587 114 F HA 0.535 5.062 4.527 -0.001 0.000 0.327 114 F C -0.203 175.581 175.800 -0.026 0.000 1.232 114 F CA -1.247 56.748 58.000 -0.008 0.000 1.353 114 F CB 0.228 39.223 39.000 -0.008 0.000 1.156 114 F HN -0.150 nan 8.300 nan 0.000 0.599 115 L N 1.818 123.144 121.223 0.171 0.000 2.343 115 L HA 0.413 4.753 4.340 -0.001 0.000 0.278 115 L C 0.446 177.425 176.870 0.181 0.000 0.996 115 L CA -0.835 53.983 54.840 -0.035 0.000 0.831 115 L CB 1.616 43.506 42.059 -0.282 0.000 1.232 115 L HN 0.714 nan 8.230 nan 0.000 0.413 116 K N 0.702 121.110 120.400 0.012 0.000 2.276 116 K HA 0.175 4.494 4.320 -0.001 0.000 0.198 116 K C 0.321 176.888 176.600 -0.056 0.000 1.052 116 K CA 0.938 57.224 56.287 -0.001 0.000 0.984 116 K CB 0.480 32.874 32.500 -0.176 0.000 0.836 116 K HN 0.442 nan 8.250 nan 0.000 0.490 117 H N -0.866 118.240 119.070 0.059 0.000 2.481 117 H HA 0.246 4.801 4.556 -0.001 0.000 0.333 117 H C -0.971 174.317 175.328 -0.068 0.000 1.066 117 H CA -0.761 55.338 56.048 0.084 0.000 1.209 117 H CB 0.393 30.186 29.762 0.052 0.000 1.445 117 H HN 0.033 nan 8.280 nan 0.000 0.488 118 W N 0.984 122.364 121.300 0.133 0.000 2.820 118 W HA 0.577 5.236 4.660 -0.001 0.000 0.350 118 W C 0.622 177.193 176.519 0.087 0.000 1.116 118 W CA -0.778 56.604 57.345 0.061 0.000 1.146 118 W CB 1.365 30.799 29.460 -0.044 0.000 1.433 118 W HN 0.663 nan 8.180 nan 0.000 0.561 119 G N 0.265 109.295 108.800 0.384 0.000 2.552 119 G HA2 0.294 4.254 3.960 -0.001 0.000 0.324 119 G HA3 0.294 4.254 3.960 -0.001 0.000 0.324 119 G C 0.480 175.632 174.900 0.420 0.000 1.217 119 G CA -0.511 44.770 45.100 0.302 0.000 0.989 119 G HN 0.518 nan 8.290 nan 0.000 0.490 120 Q N -0.173 119.802 119.800 0.292 0.000 2.297 120 Q HA 0.136 4.476 4.340 -0.001 0.000 0.208 120 Q C 0.937 177.138 176.000 0.335 0.000 0.981 120 Q CA 1.275 57.246 55.803 0.281 0.000 0.876 120 Q CB -0.494 28.338 28.738 0.156 0.000 0.921 120 Q HN 1.888 nan 8.270 nan 0.000 0.446 121 G N 0.052 109.021 108.800 0.282 0.000 2.705 121 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.686 121 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.686 121 G C -0.820 174.047 174.900 -0.056 0.000 1.285 121 G CA -0.194 44.850 45.100 -0.094 0.000 0.800 121 G HN 0.248 nan 8.290 nan 0.000 0.611 122 T N 2.109 116.641 114.554 -0.037 0.000 2.809 122 T HA 0.517 4.866 4.350 -0.001 0.000 0.284 122 T C 0.231 174.947 174.700 0.028 0.000 0.992 122 T CA -0.442 61.676 62.100 0.030 0.000 0.957 122 T CB 1.618 70.541 68.868 0.092 0.000 0.942 122 T HN 1.136 nan 8.240 nan 0.000 0.439 123 L N 5.041 126.267 121.223 0.005 0.000 2.416 123 L HA 0.562 4.901 4.340 -0.001 0.000 0.272 123 L C -0.830 176.064 176.870 0.040 0.000 1.161 123 L CA 0.181 55.035 54.840 0.024 0.000 0.845 123 L CB 0.497 42.553 42.059 -0.004 0.000 1.119 123 L HN 0.457 nan 8.230 nan 0.000 0.464 124 V N 4.545 124.514 119.914 0.091 0.000 2.445 124 V HA 0.319 4.439 4.120 -0.001 0.000 0.283 124 V C -0.127 176.018 176.094 0.085 0.000 1.014 124 V CA -0.512 61.812 62.300 0.039 0.000 0.852 124 V CB 1.384 33.155 31.823 -0.087 0.000 1.021 124 V HN 0.869 nan 8.190 nan 0.000 0.435 125 T N 4.442 119.030 114.554 0.056 0.000 2.767 125 T HA 0.511 4.861 4.350 -0.001 0.000 0.288 125 T C -0.133 174.641 174.700 0.123 0.000 0.963 125 T CA -0.229 61.929 62.100 0.098 0.000 1.019 125 T CB 1.483 70.376 68.868 0.041 0.000 0.923 125 T HN 0.307 nan 8.240 nan 0.000 0.468 126 V N 5.014 125.016 119.914 0.147 0.000 2.334 126 V HA 0.577 4.697 4.120 -0.001 0.000 0.281 126 V C 0.124 176.312 176.094 0.156 0.000 1.016 126 V CA -0.407 61.969 62.300 0.126 0.000 0.832 126 V CB 1.257 33.132 31.823 0.087 0.000 0.999 126 V HN 1.044 nan 8.190 nan 0.000 0.439 127 T N 1.784 116.444 114.554 0.177 0.000 2.816 127 T HA 0.253 4.603 4.350 -0.001 0.000 0.299 127 T C 0.800 175.496 174.700 -0.005 0.000 1.230 127 T CA 0.058 62.216 62.100 0.097 0.000 1.007 127 T CB 1.908 70.845 68.868 0.115 0.000 1.289 127 T HN 0.599 nan 8.240 nan 0.000 0.508 128 S N -0.515 115.123 115.700 -0.104 0.000 2.524 128 S HA 0.436 4.905 4.470 -0.001 0.000 0.216 128 S C 1.049 175.519 174.600 -0.216 0.000 0.987 128 S CA -0.001 58.129 58.200 -0.117 0.000 0.909 128 S CB -0.148 62.991 63.200 -0.102 0.000 0.781 128 S HN 0.964 nan 8.310 nan 0.000 0.521 129 A N 1.540 124.097 122.820 -0.438 0.000 2.366 129 A HA 0.663 4.983 4.320 -0.001 0.000 0.249 129 A C 0.399 177.641 177.584 -0.571 0.000 1.084 129 A CA -0.328 51.290 52.037 -0.697 0.000 0.794 129 A CB 0.311 18.506 19.000 -1.341 0.000 1.034 129 A HN 0.394 nan 8.150 nan 0.000 0.491 130 S N -0.741 114.758 115.700 -0.336 0.000 2.681 130 S HA 0.530 4.999 4.470 -0.001 0.000 0.299 130 S C 0.229 174.954 174.600 0.209 0.000 1.113 130 S CA -0.477 57.709 58.200 -0.024 0.000 1.013 130 S CB 1.323 64.522 63.200 -0.001 0.000 1.076 130 S HN 0.773 nan 8.310 nan 0.000 0.534 131 T N 3.033 117.772 114.554 0.310 0.000 2.930 131 T HA 0.335 4.685 4.350 -0.001 0.000 0.306 131 T C -0.169 174.687 174.700 0.260 0.000 1.045 131 T CA 0.115 62.426 62.100 0.352 0.000 1.134 131 T CB -0.243 68.731 68.868 0.176 0.000 0.961 131 T HN 0.660 nan 8.240 nan 0.000 0.545 132 K N 0.629 121.229 120.400 0.333 0.000 2.609 132 K HA 0.495 4.815 4.320 -0.001 0.000 0.261 132 K C -0.232 176.617 176.600 0.414 0.000 0.945 132 K CA -1.144 55.310 56.287 0.278 0.000 0.898 132 K CB 0.401 33.026 32.500 0.208 0.000 1.349 132 K HN 0.636 nan 8.250 nan 0.000 0.420 133 G N 2.612 111.613 108.800 0.335 0.000 2.636 133 G HA2 0.401 4.361 3.960 -0.001 0.000 0.246 133 G HA3 0.401 4.361 3.960 -0.001 0.000 0.246 133 G C -2.242 172.800 174.900 0.238 0.000 1.216 133 G CA -0.952 44.396 45.100 0.412 0.000 0.854 133 G HN 0.549 nan 8.290 nan 0.000 0.572 134 P HA 0.320 nan 4.420 nan 0.000 0.280 134 P C -0.766 176.509 177.300 -0.042 0.000 1.272 134 P CA -0.558 62.573 63.100 0.051 0.000 0.819 134 P CB 1.809 33.436 31.700 -0.122 0.000 1.122 135 S N 0.240 115.883 115.700 -0.095 0.000 2.532 135 S HA 0.289 4.758 4.470 -0.001 0.000 0.318 135 S C -0.089 174.143 174.600 -0.614 0.000 1.083 135 S CA -0.555 57.455 58.200 -0.317 0.000 1.131 135 S CB -0.001 63.034 63.200 -0.275 0.000 0.973 135 S HN 0.147 nan 8.310 nan 0.000 0.468 136 V N 5.262 124.879 119.914 -0.495 0.000 2.521 136 V HA 0.324 4.443 4.120 -0.001 0.000 0.286 136 V C -0.448 175.296 176.094 -0.584 0.000 1.034 136 V CA 0.096 62.146 62.300 -0.417 0.000 1.045 136 V CB -0.391 31.288 31.823 -0.241 0.000 0.974 136 V HN 0.620 nan 8.190 nan 0.000 0.480 137 F N 6.013 125.977 119.950 0.023 0.000 2.508 137 F HA 0.598 5.124 4.527 -0.001 0.000 0.325 137 F C -2.004 173.827 175.800 0.052 0.000 1.090 137 F CA -2.783 55.238 58.000 0.035 0.000 0.945 137 F CB 1.992 41.015 39.000 0.039 0.000 1.156 137 F HN 0.305 nan 8.300 nan 0.000 0.463 138 P HA 0.238 nan 4.420 nan 0.000 0.278 138 P C -0.847 176.560 177.300 0.178 0.000 1.238 138 P CA -0.335 62.880 63.100 0.192 0.000 0.794 138 P CB 1.770 33.566 31.700 0.160 0.000 0.955 139 L N 2.280 123.607 121.223 0.173 0.000 2.709 139 L HA 0.371 4.711 4.340 -0.001 0.000 0.236 139 L C 0.770 177.703 176.870 0.105 0.000 1.266 139 L CA -0.694 54.224 54.840 0.130 0.000 0.987 139 L CB -0.314 41.826 42.059 0.136 0.000 1.306 139 L HN 0.424 nan 8.230 nan 0.000 0.467 140 A N 2.114 124.991 122.820 0.095 0.000 2.609 140 A HA 0.257 4.576 4.320 -0.001 0.000 0.232 140 A C -1.940 175.675 177.584 0.051 0.000 1.041 140 A CA -0.372 51.712 52.037 0.078 0.000 0.753 140 A CB -0.704 18.337 19.000 0.068 0.000 0.966 140 A HN 0.403 nan 8.150 nan 0.000 0.510 141 P HA 0.029 nan 4.420 nan 0.000 0.269 141 P C 0.419 177.728 177.300 0.015 0.000 1.205 141 P CA 0.260 63.368 63.100 0.013 0.000 0.780 141 P CB 0.412 32.123 31.700 0.019 0.000 0.858 142 S N -0.154 115.548 115.700 0.004 0.000 2.743 142 S HA 0.025 4.494 4.470 -0.001 0.000 0.230 142 S C 0.584 175.188 174.600 0.007 0.000 0.950 142 S CA 0.252 58.456 58.200 0.006 0.000 0.976 142 S CB -0.677 62.524 63.200 0.002 0.000 0.779 142 S HN 0.299 nan 8.310 nan 0.000 0.487 143 S N 2.065 117.771 115.700 0.011 0.000 3.864 143 S HA 0.189 4.658 4.470 -0.001 0.000 0.202 143 S C 1.014 175.623 174.600 0.014 0.000 1.402 143 S CA -0.074 58.133 58.200 0.012 0.000 1.072 143 S CB -0.092 63.118 63.200 0.017 0.000 1.383 143 S HN 0.479 nan 8.310 nan 0.000 0.458 144 K N -0.063 120.344 120.400 0.011 0.000 2.410 144 K HA 0.240 4.559 4.320 -0.001 0.000 0.204 144 K C 1.451 178.056 176.600 0.008 0.000 1.268 144 K CA 0.180 56.473 56.287 0.011 0.000 0.896 144 K CB 0.156 32.663 32.500 0.012 0.000 1.401 144 K HN 0.149 nan 8.250 nan 0.000 0.479 145 S N 0.093 115.797 115.700 0.007 0.000 2.741 145 S HA 0.096 4.566 4.470 -0.001 0.000 0.245 145 S C 0.342 174.945 174.600 0.004 0.000 1.083 145 S CA -0.135 58.068 58.200 0.005 0.000 0.873 145 S CB 0.818 64.021 63.200 0.004 0.000 0.814 145 S HN 0.119 nan 8.310 nan 0.000 0.476 146 T N 2.711 117.268 114.554 0.004 0.000 2.916 146 T HA 0.257 4.606 4.350 -0.001 0.000 0.303 146 T C -0.158 174.544 174.700 0.003 0.000 1.025 146 T CA 0.412 62.514 62.100 0.003 0.000 1.142 146 T CB 0.891 69.760 68.868 0.002 0.000 0.947 146 T HN 0.097 nan 8.240 nan 0.000 0.544 147 S N 1.877 117.579 115.700 0.003 0.000 2.498 147 S HA 0.724 5.194 4.470 -0.001 0.000 0.324 147 S C 0.269 174.870 174.600 0.002 0.000 1.071 147 S CA -0.202 58.000 58.200 0.003 0.000 1.113 147 S CB 0.229 63.431 63.200 0.003 0.000 0.976 147 S HN 0.995 nan 8.310 nan 0.000 0.462 148 G N 2.562 111.363 108.800 0.001 0.000 2.726 148 G HA2 0.544 4.503 3.960 -0.001 0.000 0.198 148 G HA3 0.544 4.503 3.960 -0.001 0.000 0.198 148 G C 0.204 175.104 174.900 0.000 0.000 1.195 148 G CA 0.019 45.120 45.100 0.000 0.000 0.951 148 G HN 0.955 nan 8.290 nan 0.000 0.532 149 G N -0.647 108.152 108.800 -0.002 0.000 3.581 149 G HA2 0.443 4.402 3.960 -0.001 0.000 0.248 149 G HA3 0.443 4.402 3.960 -0.001 0.000 0.248 149 G C 0.162 175.058 174.900 -0.006 0.000 1.037 149 G CA 1.244 46.343 45.100 -0.002 0.000 0.902 149 G HN 1.344 nan 8.290 nan 0.000 0.512 150 T N -0.843 113.704 114.554 -0.012 0.000 2.906 150 T HA 0.759 5.109 4.350 -0.001 0.000 0.302 150 T C -0.102 174.578 174.700 -0.033 0.000 1.002 150 T CA -0.196 61.888 62.100 -0.026 0.000 0.988 150 T CB 2.059 70.910 68.868 -0.028 0.000 0.972 150 T HN 0.434 nan 8.240 nan 0.000 0.447 151 A N 2.823 125.616 122.820 -0.046 0.000 2.271 151 A HA 0.943 5.263 4.320 -0.001 0.000 0.288 151 A C 0.379 177.910 177.584 -0.088 0.000 1.094 151 A CA -0.749 51.258 52.037 -0.051 0.000 0.828 151 A CB 0.392 19.369 19.000 -0.039 0.000 1.091 151 A HN 1.508 nan 8.150 nan 0.000 0.493 152 A N 0.221 122.998 122.820 -0.071 0.000 2.355 152 A HA 0.747 5.066 4.320 -0.001 0.000 0.317 152 A C -0.739 176.791 177.584 -0.090 0.000 1.094 152 A CA -0.365 51.621 52.037 -0.085 0.000 0.764 152 A CB 0.651 19.634 19.000 -0.028 0.000 1.230 152 A HN 2.130 nan 8.150 nan 0.000 0.448 153 L N -0.267 120.866 121.223 -0.150 0.000 2.671 153 L HA 1.052 5.391 4.340 -0.001 0.000 0.259 153 L C -0.138 176.658 176.870 -0.122 0.000 1.021 153 L CA 0.351 55.126 54.840 -0.109 0.000 0.871 153 L CB 1.367 43.340 42.059 -0.142 0.000 1.472 153 L HN 1.534 nan 8.230 nan 0.000 0.410 154 G N -0.857 108.008 108.800 0.107 0.000 2.450 154 G HA2 0.564 4.523 3.960 -0.001 0.000 0.273 154 G HA3 0.564 4.523 3.960 -0.001 0.000 0.273 154 G C -1.806 173.410 174.900 0.526 0.000 1.221 154 G CA 0.034 45.377 45.100 0.405 0.000 0.900 154 G HN 0.889 nan 8.290 nan 0.000 0.483 155 c N -0.726 118.136 118.600 0.438 0.000 2.797 155 c HA 0.733 5.303 4.570 -0.001 0.000 0.306 155 c C -0.834 173.365 174.090 0.182 0.000 1.207 155 c CA -0.535 55.930 56.329 0.228 0.000 1.507 155 c CB 1.041 43.578 42.510 0.045 0.000 2.028 155 c HN 0.817 nan 8.230 nan 0.000 0.475 156 L N 3.398 124.724 121.223 0.171 0.000 2.295 156 L HA 0.669 5.009 4.340 -0.001 0.000 0.281 156 L C -0.717 176.247 176.870 0.157 0.000 1.018 156 L CA 0.142 55.096 54.840 0.191 0.000 0.841 156 L CB 0.900 43.113 42.059 0.257 0.000 1.218 156 L HN 0.510 nan 8.230 nan 0.000 0.424 157 V N 5.907 125.883 119.914 0.104 0.000 2.334 157 V HA 0.416 4.535 4.120 -0.001 0.000 0.267 157 V C 0.152 176.358 176.094 0.186 0.000 1.040 157 V CA -0.439 61.883 62.300 0.037 0.000 0.866 157 V CB 0.858 32.615 31.823 -0.110 0.000 1.019 157 V HN 0.769 nan 8.190 nan 0.000 0.468 158 K N 3.247 123.782 120.400 0.225 0.000 2.328 158 K HA 0.428 4.748 4.320 -0.001 0.000 0.246 158 K C -0.718 176.056 176.600 0.291 0.000 0.955 158 K CA -0.610 55.855 56.287 0.296 0.000 0.817 158 K CB 1.304 33.998 32.500 0.323 0.000 1.208 158 K HN 0.621 nan 8.250 nan 0.000 0.432 159 D N 2.208 122.755 120.400 0.245 0.000 2.828 159 D HA -0.229 4.411 4.640 -0.001 0.000 0.241 159 D C -1.128 175.317 176.300 0.241 0.000 1.142 159 D CA 1.268 55.373 54.000 0.175 0.000 0.755 159 D CB -1.514 39.374 40.800 0.147 0.000 1.014 159 D HN 0.507 nan 8.370 nan 0.000 0.420 160 Y N -1.587 118.790 120.300 0.129 0.000 2.602 160 Y HA 0.809 5.358 4.550 -0.001 0.000 0.342 160 Y C -0.979 175.118 175.900 0.328 0.000 1.029 160 Y CA -1.724 56.460 58.100 0.141 0.000 1.080 160 Y CB 1.764 40.164 38.460 -0.100 0.000 1.284 160 Y HN -0.031 nan 8.280 nan 0.000 0.485 161 F N 3.370 123.499 119.950 0.298 0.000 2.654 161 F HA 0.640 5.167 4.527 -0.001 0.000 0.314 161 F C -3.163 172.883 175.800 0.410 0.000 1.116 161 F CA -1.766 56.392 58.000 0.264 0.000 1.017 161 F CB 2.398 41.450 39.000 0.087 0.000 1.285 161 F HN 0.469 nan 8.300 nan 0.000 0.448 162 P HA 0.277 nan 4.420 nan 0.000 0.328 162 P C -1.241 176.065 177.300 0.011 0.000 1.288 162 P CA -0.397 62.306 63.100 -0.661 0.000 0.786 162 P CB 1.502 32.485 31.700 -1.194 0.000 1.388 163 Q N -0.098 119.601 119.800 -0.169 0.000 2.492 163 Q HA 0.252 4.592 4.340 -0.001 0.000 0.238 163 Q C -1.716 174.284 176.000 0.001 0.000 1.045 163 Q CA -0.658 55.062 55.803 -0.137 0.000 0.934 163 Q CB -0.336 28.171 28.738 -0.386 0.000 1.276 163 Q HN 0.439 nan 8.270 nan 0.000 0.521 164 P HA 0.448 nan 4.420 nan 0.000 0.293 164 P C -1.389 175.956 177.300 0.075 0.000 1.305 164 P CA -0.620 62.503 63.100 0.038 0.000 0.874 164 P CB 1.776 33.475 31.700 -0.001 0.000 1.288 165 V N -0.385 119.506 119.914 -0.039 0.000 2.841 165 V HA 0.628 4.748 4.120 -0.001 0.000 0.310 165 V C -0.934 175.093 176.094 -0.111 0.000 1.090 165 V CA -0.436 61.766 62.300 -0.163 0.000 0.930 165 V CB 2.035 33.518 31.823 -0.567 0.000 1.014 165 V HN 0.838 nan 8.190 nan 0.000 0.425 166 T N 3.428 117.926 114.554 -0.094 0.000 2.823 166 T HA 0.838 5.187 4.350 -0.001 0.000 0.279 166 T C -0.704 173.935 174.700 -0.101 0.000 0.998 166 T CA -0.656 61.402 62.100 -0.070 0.000 0.994 166 T CB 1.492 70.335 68.868 -0.043 0.000 0.960 166 T HN 0.708 nan 8.240 nan 0.000 0.448 167 V N 2.282 122.144 119.914 -0.086 0.000 2.914 167 V HA 0.934 5.054 4.120 -0.001 0.000 0.314 167 V C -0.142 175.891 176.094 -0.101 0.000 1.084 167 V CA -0.707 61.516 62.300 -0.127 0.000 0.963 167 V CB 2.025 33.786 31.823 -0.104 0.000 1.025 167 V HN 1.369 nan 8.190 nan 0.000 0.432 168 S N 0.981 116.554 115.700 -0.212 0.000 2.636 168 S HA 0.731 5.200 4.470 -0.001 0.000 0.266 168 S C -2.190 172.202 174.600 -0.347 0.000 1.147 168 S CA -0.958 57.173 58.200 -0.115 0.000 0.815 168 S CB 1.271 64.447 63.200 -0.041 0.000 1.119 168 S HN 0.529 nan 8.310 nan 0.000 0.470 169 W N 0.813 122.119 121.300 0.010 0.000 2.761 169 W HA 0.624 5.284 4.660 -0.001 0.000 0.340 169 W C -0.295 176.247 176.519 0.037 0.000 1.072 169 W CA -0.225 57.140 57.345 0.033 0.000 1.215 169 W CB 0.829 30.316 29.460 0.045 0.000 1.420 169 W HN 0.837 nan 8.180 nan 0.000 0.519 170 N N 1.627 120.478 118.700 0.252 0.000 2.705 170 N HA -0.241 4.499 4.740 -0.001 0.000 0.255 170 N C 0.235 175.794 175.510 0.081 0.000 1.008 170 N CA 1.581 54.723 53.050 0.153 0.000 0.742 170 N CB -1.711 36.880 38.487 0.174 0.000 0.906 170 N HN 0.586 nan 8.380 nan 0.000 0.541 171 S N -2.703 113.018 115.700 0.036 0.000 3.402 171 S HA -0.180 4.290 4.470 -0.001 0.000 0.329 171 S C 1.291 175.906 174.600 0.025 0.000 1.194 171 S CA 2.015 60.223 58.200 0.013 0.000 0.951 171 S CB -1.516 61.690 63.200 0.010 0.000 0.975 171 S HN 1.764 nan 8.310 nan 0.000 0.574 172 G N -0.779 108.052 108.800 0.052 0.000 2.141 172 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.231 172 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.231 172 G C 0.634 175.572 174.900 0.063 0.000 0.984 172 G CA 0.790 45.924 45.100 0.056 0.000 0.660 172 G HN 1.586 nan 8.290 nan 0.000 0.525 173 A N -1.120 121.746 122.820 0.077 0.000 2.030 173 A HA 0.662 4.981 4.320 -0.001 0.000 0.215 173 A C 1.026 178.658 177.584 0.081 0.000 1.164 173 A CA 1.493 53.569 52.037 0.066 0.000 0.697 173 A CB 0.191 19.226 19.000 0.059 0.000 0.827 173 A HN 1.292 nan 8.150 nan 0.000 0.457 174 L N 0.572 121.871 121.223 0.127 0.000 2.296 174 L HA 0.566 4.905 4.340 -0.001 0.000 0.286 174 L C 0.653 177.589 176.870 0.110 0.000 1.023 174 L CA 0.950 55.863 54.840 0.122 0.000 0.812 174 L CB 1.806 43.978 42.059 0.187 0.000 1.223 174 L HN 0.232 nan 8.230 nan 0.000 0.421 175 T N -1.235 113.343 114.554 0.041 0.000 3.092 175 T HA 0.169 4.518 4.350 -0.001 0.000 0.273 175 T C 0.601 175.271 174.700 -0.051 0.000 0.898 175 T CA 0.227 62.338 62.100 0.018 0.000 0.868 175 T CB -0.165 68.718 68.868 0.024 0.000 1.228 175 T HN 0.467 nan 8.240 nan 0.000 0.555 176 S N 1.086 116.749 115.700 -0.061 0.000 2.505 176 S HA 0.482 4.952 4.470 -0.001 0.000 0.276 176 S C 1.562 176.063 174.600 -0.166 0.000 1.274 176 S CA 0.769 58.913 58.200 -0.094 0.000 1.053 176 S CB -0.190 62.974 63.200 -0.060 0.000 0.919 176 S HN 1.401 nan 8.310 nan 0.000 0.490 177 G N 2.566 111.237 108.800 -0.214 0.000 2.148 177 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.254 177 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.254 177 G C 0.153 174.762 174.900 -0.486 0.000 0.981 177 G CA 0.224 45.139 45.100 -0.309 0.000 0.670 177 G HN 1.720 nan 8.290 nan 0.000 0.528 178 V N -2.255 117.391 119.914 -0.445 0.000 2.509 178 V HA 0.811 4.931 4.120 -0.001 0.000 0.284 178 V C -0.012 175.782 176.094 -0.501 0.000 1.047 178 V CA -1.139 60.924 62.300 -0.394 0.000 0.952 178 V CB 1.228 32.964 31.823 -0.145 0.000 0.988 178 V HN 0.337 nan 8.190 nan 0.000 0.469 179 H N 1.868 120.884 119.070 -0.091 0.000 2.727 179 H HA 0.562 5.117 4.556 -0.001 0.000 0.330 179 H C -0.474 174.765 175.328 -0.147 0.000 0.986 179 H CA -0.413 55.501 56.048 -0.224 0.000 1.251 179 H CB 1.860 31.375 29.762 -0.411 0.000 1.493 179 H HN 0.787 nan 8.280 nan 0.000 0.515 180 T N 4.950 119.499 114.554 -0.009 0.000 2.947 180 T HA 0.193 4.542 4.350 -0.001 0.000 0.337 180 T C -0.062 174.663 174.700 0.042 0.000 1.139 180 T CA -0.635 61.523 62.100 0.097 0.000 0.992 180 T CB -0.387 68.541 68.868 0.099 0.000 1.043 180 T HN 0.244 nan 8.240 nan 0.000 0.498 181 F N 3.491 123.510 119.950 0.115 0.000 2.545 181 F HA 0.264 4.790 4.527 -0.001 0.000 0.348 181 F C -1.450 174.395 175.800 0.076 0.000 1.163 181 F CA -1.739 56.312 58.000 0.086 0.000 1.331 181 F CB -0.285 38.763 39.000 0.079 0.000 1.138 181 F HN 0.326 nan 8.300 nan 0.000 0.602 182 P HA 0.207 nan 4.420 nan 0.000 0.271 182 P C -1.154 176.253 177.300 0.178 0.000 1.233 182 P CA -0.368 62.828 63.100 0.159 0.000 0.789 182 P CB 0.511 32.286 31.700 0.125 0.000 0.951 183 A N 1.516 124.417 122.820 0.135 0.000 2.354 183 A HA 0.461 4.781 4.320 -0.001 0.000 0.269 183 A C -0.230 177.454 177.584 0.166 0.000 1.109 183 A CA -0.241 51.894 52.037 0.163 0.000 0.800 183 A CB 0.085 19.162 19.000 0.128 0.000 1.045 183 A HN 0.351 nan 8.150 nan 0.000 0.489 184 V N 2.263 122.296 119.914 0.198 0.000 2.850 184 V HA 0.415 4.534 4.120 -0.001 0.000 0.315 184 V C -0.482 175.752 176.094 0.233 0.000 1.064 184 V CA -0.646 61.763 62.300 0.181 0.000 0.979 184 V CB 1.716 33.608 31.823 0.116 0.000 1.039 184 V HN 0.807 nan 8.190 nan 0.000 0.452 185 L N 3.539 124.860 121.223 0.164 0.000 2.265 185 L HA 0.474 4.814 4.340 -0.001 0.000 0.289 185 L C 0.053 176.904 176.870 -0.031 0.000 1.033 185 L CA 0.348 55.191 54.840 0.005 0.000 0.814 185 L CB 1.185 43.221 42.059 -0.038 0.000 1.203 185 L HN 0.712 nan 8.230 nan 0.000 0.423 186 Q N 2.556 122.316 119.800 -0.068 0.000 2.260 186 Q HA 0.284 4.623 4.340 -0.001 0.000 0.238 186 Q C 1.201 177.159 176.000 -0.071 0.000 0.948 186 Q CA -0.278 55.498 55.803 -0.045 0.000 0.895 186 Q CB 1.013 29.733 28.738 -0.030 0.000 1.218 186 Q HN 0.753 nan 8.270 nan 0.000 0.470 187 S N 0.843 116.514 115.700 -0.047 0.000 2.392 187 S HA -0.239 4.230 4.470 -0.001 0.000 0.232 187 S C 1.888 176.448 174.600 -0.068 0.000 1.041 187 S CA 1.827 59.998 58.200 -0.049 0.000 1.026 187 S CB -0.372 62.809 63.200 -0.033 0.000 0.845 187 S HN 0.815 nan 8.310 nan 0.000 0.465 188 S N 0.648 116.306 115.700 -0.071 0.000 2.469 188 S HA 0.162 4.631 4.470 -0.001 0.000 0.238 188 S C 1.652 176.172 174.600 -0.134 0.000 0.998 188 S CA 1.063 59.212 58.200 -0.084 0.000 0.957 188 S CB -0.556 62.605 63.200 -0.064 0.000 0.764 188 S HN 0.981 nan 8.310 nan 0.000 0.514 189 G N 0.252 108.954 108.800 -0.163 0.000 2.175 189 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.244 189 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.244 189 G C -0.118 174.582 174.900 -0.332 0.000 0.982 189 G CA 0.185 45.141 45.100 -0.241 0.000 0.641 189 G HN 0.551 nan 8.290 nan 0.000 0.527 190 L N 0.080 121.148 121.223 -0.259 0.000 2.334 190 L HA 0.690 5.029 4.340 -0.001 0.000 0.275 190 L C 0.765 177.453 176.870 -0.304 0.000 1.036 190 L CA -1.530 53.167 54.840 -0.238 0.000 0.807 190 L CB 0.782 42.787 42.059 -0.090 0.000 1.231 190 L HN 0.039 nan 8.230 nan 0.000 0.438 191 Y N 0.540 120.656 120.300 -0.308 0.000 2.289 191 Y HA 0.482 5.031 4.550 -0.001 0.000 0.332 191 Y C 0.729 176.450 175.900 -0.298 0.000 1.324 191 Y CA -0.073 57.740 58.100 -0.478 0.000 1.478 191 Y CB 1.320 39.177 38.460 -1.004 0.000 1.378 191 Y HN 0.556 nan 8.280 nan 0.000 0.558 192 S N 0.275 116.099 115.700 0.207 0.000 2.586 192 S HA 0.741 5.210 4.470 -0.001 0.000 0.277 192 S C -2.164 172.629 174.600 0.323 0.000 1.131 192 S CA -0.681 57.732 58.200 0.355 0.000 0.848 192 S CB 0.435 63.758 63.200 0.205 0.000 1.091 192 S HN 0.720 nan 8.310 nan 0.000 0.453 193 L N -0.248 121.144 121.223 0.282 0.000 2.999 193 L HA 0.914 5.254 4.340 -0.001 0.000 0.274 193 L C -0.927 176.053 176.870 0.183 0.000 1.044 193 L CA -0.597 54.373 54.840 0.217 0.000 0.943 193 L CB 1.084 43.283 42.059 0.235 0.000 1.522 193 L HN 0.439 nan 8.230 nan 0.000 0.400 194 S N -0.293 115.533 115.700 0.211 0.000 2.548 194 S HA 0.837 5.306 4.470 -0.001 0.000 0.286 194 S C -1.163 173.665 174.600 0.381 0.000 1.098 194 S CA -0.540 57.799 58.200 0.233 0.000 0.930 194 S CB 1.797 65.075 63.200 0.129 0.000 1.070 194 S HN 0.867 nan 8.310 nan 0.000 0.480 195 S N 2.012 117.922 115.700 0.351 0.000 2.605 195 S HA 0.747 5.216 4.470 -0.001 0.000 0.308 195 S C -0.577 174.312 174.600 0.481 0.000 1.113 195 S CA -0.562 57.886 58.200 0.413 0.000 1.049 195 S CB 0.254 63.667 63.200 0.356 0.000 1.001 195 S HN 0.734 nan 8.310 nan 0.000 0.480 196 V N 2.425 122.559 119.914 0.367 0.000 3.155 196 V HA 1.035 5.155 4.120 -0.001 0.000 0.313 196 V C -0.580 175.445 176.094 -0.114 0.000 1.162 196 V CA -0.710 61.693 62.300 0.171 0.000 1.048 196 V CB 1.509 33.483 31.823 0.251 0.000 1.092 196 V HN 0.977 nan 8.190 nan 0.000 0.447 197 V N 1.095 120.835 119.914 -0.289 0.000 2.966 197 V HA 0.629 4.749 4.120 -0.001 0.000 0.288 197 V C -0.483 175.392 176.094 -0.365 0.000 1.380 197 V CA 0.515 62.557 62.300 -0.429 0.000 0.966 197 V CB 2.288 33.660 31.823 -0.752 0.000 1.115 197 V HN 1.600 nan 8.190 nan 0.000 0.436 198 T N 4.093 118.492 114.554 -0.259 0.000 2.781 198 T HA 0.684 5.034 4.350 -0.001 0.000 0.305 198 T C -0.112 174.457 174.700 -0.218 0.000 1.001 198 T CA -0.027 61.957 62.100 -0.194 0.000 0.950 198 T CB 0.728 69.542 68.868 -0.090 0.000 0.955 198 T HN 1.611 nan 8.240 nan 0.000 0.471 199 V N 0.457 120.209 119.914 -0.270 0.000 3.093 199 V HA 0.824 4.944 4.120 -0.001 0.000 0.320 199 V C -2.702 173.335 176.094 -0.094 0.000 1.093 199 V CA -3.220 58.954 62.300 -0.209 0.000 1.016 199 V CB 1.453 33.071 31.823 -0.341 0.000 1.096 199 V HN 0.618 nan 8.190 nan 0.000 0.452 200 P HA 0.135 nan 4.420 nan 0.000 0.271 200 P C 0.894 178.207 177.300 0.021 0.000 1.226 200 P CA 0.425 63.524 63.100 -0.001 0.000 0.765 200 P CB 1.391 33.099 31.700 0.014 0.000 0.835 201 S N 2.350 118.056 115.700 0.010 0.000 2.420 201 S HA -0.206 4.264 4.470 -0.001 0.000 0.237 201 S C 1.841 176.463 174.600 0.036 0.000 1.023 201 S CA 1.685 59.898 58.200 0.021 0.000 0.991 201 S CB -1.420 61.786 63.200 0.011 0.000 0.792 201 S HN 0.602 nan 8.310 nan 0.000 0.488 202 S N 1.277 116.996 115.700 0.031 0.000 2.423 202 S HA 0.002 4.472 4.470 -0.001 0.000 0.231 202 S C 1.852 176.477 174.600 0.042 0.000 1.014 202 S CA 0.980 59.198 58.200 0.030 0.000 0.965 202 S CB -0.844 62.368 63.200 0.021 0.000 0.785 202 S HN 0.498 nan 8.310 nan 0.000 0.495 203 S N 0.613 116.352 115.700 0.066 0.000 2.515 203 S HA 0.233 4.702 4.470 -0.001 0.000 0.231 203 S C 0.675 175.334 174.600 0.099 0.000 0.987 203 S CA -0.144 58.107 58.200 0.086 0.000 0.936 203 S CB -0.755 62.539 63.200 0.156 0.000 0.766 203 S HN 0.478 nan 8.310 nan 0.000 0.528 204 L N 0.180 121.473 121.223 0.116 0.000 2.472 204 L HA 0.334 4.674 4.340 -0.001 0.000 0.260 204 L C 1.897 178.798 176.870 0.051 0.000 1.209 204 L CA 0.331 55.243 54.840 0.118 0.000 0.817 204 L CB -0.047 42.076 42.059 0.106 0.000 1.106 204 L HN 0.374 nan 8.230 nan 0.000 0.479 205 G N 0.113 108.937 108.800 0.041 0.000 2.353 205 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.258 205 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.258 205 G C 0.798 175.694 174.900 -0.006 0.000 1.013 205 G CA 1.057 46.167 45.100 0.018 0.000 0.622 205 G HN 0.746 nan 8.290 nan 0.000 0.535 206 T N -2.519 112.021 114.554 -0.022 0.000 3.286 206 T HA 0.413 4.762 4.350 -0.001 0.000 0.237 206 T C 0.955 175.596 174.700 -0.098 0.000 0.969 206 T CA 1.099 63.173 62.100 -0.044 0.000 1.298 206 T CB -0.001 68.850 68.868 -0.029 0.000 1.053 206 T HN 0.568 nan 8.240 nan 0.000 0.402 207 Q N 4.162 123.867 119.800 -0.159 0.000 2.323 207 Q HA 0.334 4.673 4.340 -0.001 0.000 0.257 207 Q C -0.347 175.310 176.000 -0.573 0.000 1.022 207 Q CA -0.261 55.347 55.803 -0.325 0.000 0.919 207 Q CB 0.146 28.673 28.738 -0.352 0.000 1.220 207 Q HN 0.594 nan 8.270 nan 0.000 0.427 208 T N 2.448 116.771 114.554 -0.385 0.000 2.832 208 T HA 0.370 4.719 4.350 -0.001 0.000 0.296 208 T C -0.530 173.955 174.700 -0.357 0.000 0.968 208 T CA -0.383 61.541 62.100 -0.294 0.000 1.107 208 T CB 0.222 69.031 68.868 -0.099 0.000 0.916 208 T HN 0.418 nan 8.240 nan 0.000 0.517 209 Y N 2.335 122.709 120.300 0.123 0.000 2.331 209 Y HA 0.646 5.196 4.550 -0.001 0.000 0.338 209 Y C 0.252 176.358 175.900 0.344 0.000 0.992 209 Y CA -1.580 56.659 58.100 0.233 0.000 1.121 209 Y CB 1.232 39.788 38.460 0.161 0.000 1.184 209 Y HN 0.595 nan 8.280 nan 0.000 0.469 210 I N 3.826 124.705 120.570 0.514 0.000 2.512 210 I HA 0.324 4.493 4.170 -0.001 0.000 0.287 210 I C -0.816 175.234 176.117 -0.112 0.000 1.069 210 I CA -0.883 60.540 61.300 0.205 0.000 1.056 210 I CB 1.417 39.463 38.000 0.077 0.000 1.229 210 I HN 0.683 nan 8.210 nan 0.000 0.429 211 c N 2.911 121.103 118.600 -0.680 0.000 2.369 211 c HA 0.593 5.162 4.570 -0.001 0.000 0.358 211 c C -0.110 173.635 174.090 -0.575 0.000 1.274 211 c CA -0.763 54.811 56.329 -1.258 0.000 1.935 211 c CB -0.485 40.978 42.510 -1.746 0.000 2.431 211 c HN 0.798 nan 8.230 nan 0.000 0.545 212 N N 1.899 120.319 118.700 -0.467 0.000 2.444 212 N HA 0.568 5.308 4.740 -0.001 0.000 0.262 212 N C -1.042 174.319 175.510 -0.249 0.000 0.974 212 N CA -0.503 52.387 53.050 -0.266 0.000 0.933 212 N CB 1.737 40.120 38.487 -0.174 0.000 1.137 212 N HN 0.643 nan 8.380 nan 0.000 0.498 213 V N 2.014 121.803 119.914 -0.207 0.000 2.384 213 V HA 0.380 4.500 4.120 -0.001 0.000 0.287 213 V C -0.284 175.733 176.094 -0.129 0.000 1.020 213 V CA -0.795 61.393 62.300 -0.187 0.000 0.850 213 V CB 1.191 32.890 31.823 -0.207 0.000 0.987 213 V HN 0.679 nan 8.190 nan 0.000 0.436 214 N N 1.985 120.621 118.700 -0.106 0.000 2.321 214 N HA 0.439 5.178 4.740 -0.001 0.000 0.299 214 N C -0.908 174.606 175.510 0.006 0.000 1.048 214 N CA -0.548 52.473 53.050 -0.049 0.000 0.836 214 N CB 1.175 39.636 38.487 -0.043 0.000 1.269 214 N HN 0.861 nan 8.380 nan 0.000 0.486 215 H N 3.451 122.464 119.070 -0.094 0.000 2.808 215 H HA 0.142 4.697 4.556 -0.001 0.000 0.268 215 H C 0.292 175.600 175.328 -0.034 0.000 1.306 215 H CA -0.473 55.530 56.048 -0.075 0.000 1.565 215 H CB 0.758 30.472 29.762 -0.079 0.000 1.632 215 H HN 0.483 nan 8.280 nan 0.000 0.525 216 K N 3.178 123.550 120.400 -0.047 0.000 2.044 216 K HA -0.079 4.240 4.320 -0.001 0.000 0.210 216 K C -1.113 175.360 176.600 -0.212 0.000 1.049 216 K CA 1.363 57.587 56.287 -0.104 0.000 0.927 216 K CB -0.729 31.741 32.500 -0.051 0.000 0.713 216 K HN 0.480 nan 8.250 nan 0.000 0.443 217 P HA -0.145 nan 4.420 nan 0.000 0.216 217 P C 1.198 178.294 177.300 -0.340 0.000 1.157 217 P CA 2.163 65.061 63.100 -0.336 0.000 0.880 217 P CB -0.087 31.392 31.700 -0.368 0.000 0.791 218 S N -2.904 112.459 115.700 -0.561 0.000 2.556 218 S HA 0.118 4.588 4.470 -0.001 0.000 0.216 218 S C 0.782 175.306 174.600 -0.126 0.000 0.970 218 S CA 0.222 58.282 58.200 -0.233 0.000 0.912 218 S CB -1.177 61.966 63.200 -0.095 0.000 0.790 218 S HN 0.097 nan 8.310 nan 0.000 0.504 219 N N 0.858 119.470 118.700 -0.147 0.000 2.740 219 N HA -0.152 4.588 4.740 -0.001 0.000 0.248 219 N C -1.207 174.280 175.510 -0.038 0.000 1.062 219 N CA 1.164 54.169 53.050 -0.073 0.000 0.704 219 N CB -1.727 36.730 38.487 -0.051 0.000 0.968 219 N HN 0.492 nan 8.380 nan 0.000 0.547 220 T N 1.131 115.673 114.554 -0.019 0.000 2.770 220 T HA 0.320 4.670 4.350 -0.001 0.000 0.283 220 T C -0.312 174.390 174.700 0.004 0.000 0.988 220 T CA -0.571 61.538 62.100 0.014 0.000 0.957 220 T CB 1.549 70.458 68.868 0.068 0.000 0.930 220 T HN 0.055 nan 8.240 nan 0.000 0.443 221 K N 3.851 124.239 120.400 -0.020 0.000 2.483 221 K HA 0.546 4.865 4.320 -0.001 0.000 0.256 221 K C -1.198 175.370 176.600 -0.053 0.000 0.961 221 K CA -0.514 55.750 56.287 -0.038 0.000 0.873 221 K CB 1.275 33.754 32.500 -0.035 0.000 1.107 221 K HN 0.418 nan 8.250 nan 0.000 0.432 222 V N 2.659 122.526 119.914 -0.078 0.000 2.667 222 V HA 0.495 4.615 4.120 -0.001 0.000 0.308 222 V C -0.602 175.424 176.094 -0.114 0.000 1.048 222 V CA -0.894 61.349 62.300 -0.094 0.000 0.928 222 V CB 2.129 33.882 31.823 -0.117 0.000 1.004 222 V HN 0.593 nan 8.190 nan 0.000 0.444 223 D N 2.439 122.778 120.400 -0.102 0.000 2.788 223 D HA 0.554 5.193 4.640 -0.001 0.000 0.247 223 D C -0.830 175.415 176.300 -0.091 0.000 1.236 223 D CA -0.529 53.407 54.000 -0.106 0.000 0.898 223 D CB 2.255 43.011 40.800 -0.073 0.000 1.401 223 D HN 0.436 nan 8.370 nan 0.000 0.549 224 K N 1.427 121.761 120.400 -0.110 0.000 2.471 224 K HA 0.319 4.638 4.320 -0.001 0.000 0.252 224 K C -0.861 175.732 176.600 -0.011 0.000 0.938 224 K CA -0.755 55.496 56.287 -0.060 0.000 0.796 224 K CB 1.776 34.233 32.500 -0.071 0.000 1.161 224 K HN 0.117 nan 8.250 nan 0.000 0.425 225 K N 3.001 123.426 120.400 0.042 0.000 2.118 225 K HA 0.422 4.742 4.320 -0.001 0.000 0.264 225 K C -1.029 175.662 176.600 0.152 0.000 1.000 225 K CA -0.631 55.723 56.287 0.111 0.000 0.929 225 K CB 1.098 33.648 32.500 0.085 0.000 1.021 225 K HN 0.407 nan 8.250 nan 0.000 0.463 226 V N 4.065 124.121 119.914 0.237 0.000 2.304 226 V HA 0.226 4.345 4.120 -0.001 0.000 0.278 226 V C -0.474 175.736 176.094 0.193 0.000 1.018 226 V CA -0.773 61.662 62.300 0.225 0.000 0.814 226 V CB 0.956 32.956 31.823 0.295 0.000 1.021 226 V HN 0.794 nan 8.190 nan 0.000 0.440 227 E N 5.306 125.587 120.200 0.135 0.000 2.319 227 E HA 0.283 4.632 4.350 -0.001 0.000 0.268 227 E C -1.690 174.969 176.600 0.098 0.000 1.050 227 E CA -1.701 54.764 56.400 0.108 0.000 0.878 227 E CB 1.286 31.032 29.700 0.077 0.000 1.066 227 E HN 0.339 nan 8.360 nan 0.000 0.406 228 P HA -0.169 nan 4.420 nan 0.000 0.218 228 P C 0.289 177.622 177.300 0.055 0.000 1.148 228 P CA 1.221 64.363 63.100 0.069 0.000 0.822 228 P CB 0.289 32.025 31.700 0.060 0.000 0.784 229 K N 0.000 120.431 120.400 0.052 0.000 2.780 229 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 229 K CA 0.000 56.313 56.287 0.043 0.000 0.838 229 K CB 0.000 32.523 32.500 0.039 0.000 1.064 229 K HN 0.000 nan 8.250 nan 0.000 0.543