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 3ezn_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMYKLVLIRH GESTWNKENR FTGWVDVDLT EQGNREARQA GQLLKEAGYT DATA SEQUENCE FDIAYTSVLK RAIRTLWHVQ DQMDLMYVPV VHSWRLNERH YGALSGLNKA DATA SEQUENCE ETAAKYGDEQ VLVWRRSYDT PPPALEPGDE RAPYADPRYA KVPREQLPLT DATA SEQUENCE ECLKDTVARV LPLWNESIAP AVKAGKQVLI AAHGNSLRAL IKYLDGISDA DATA SEQUENCE DIVGLNIPNG VPLVYELDES LTPIRHYYLG D 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.138 175.328 -0.317 0.000 0.993 0 H CA 0.000 55.873 56.048 -0.291 0.000 1.023 0 H CB 0.000 29.672 29.762 -0.150 0.000 1.292 1 M N 1.812 121.303 119.600 -0.182 0.000 2.294 1 M HA 0.370 4.849 4.480 -0.001 0.000 0.335 1 M C -1.522 174.628 176.300 -0.251 0.000 1.079 1 M CA -0.470 54.757 55.300 -0.121 0.000 0.982 1 M CB 1.034 33.637 32.600 0.005 0.000 1.651 1 M HN 0.133 nan 8.290 nan 0.000 0.437 2 Y N 2.651 123.019 120.300 0.114 0.000 2.524 2 Y HA 0.524 5.073 4.550 -0.001 0.000 0.344 2 Y C -0.242 175.742 175.900 0.141 0.000 1.012 2 Y CA -0.776 57.393 58.100 0.116 0.000 1.068 2 Y CB 1.642 40.170 38.460 0.113 0.000 1.249 2 Y HN 0.465 nan 8.280 nan 0.000 0.468 3 K N 2.227 122.816 120.400 0.315 0.000 2.221 3 K HA 0.619 4.938 4.320 -0.001 0.000 0.258 3 K C -1.714 175.071 176.600 0.308 0.000 0.944 3 K CA -0.967 55.490 56.287 0.284 0.000 0.823 3 K CB 2.397 35.063 32.500 0.276 0.000 1.113 3 K HN 0.462 nan 8.250 nan 0.000 0.431 4 L N 2.594 123.992 121.223 0.292 0.000 2.362 4 L HA 0.473 4.812 4.340 -0.001 0.000 0.275 4 L C -1.440 175.578 176.870 0.247 0.000 0.998 4 L CA -0.664 54.339 54.840 0.272 0.000 0.820 4 L CB 2.011 44.217 42.059 0.244 0.000 1.270 4 L HN 0.346 nan 8.230 nan 0.000 0.415 5 V N 5.906 125.961 119.914 0.235 0.000 2.495 5 V HA 0.541 4.660 4.120 -0.001 0.000 0.298 5 V C -0.173 175.944 176.094 0.038 0.000 1.031 5 V CA -0.556 61.835 62.300 0.151 0.000 0.871 5 V CB 1.653 33.628 31.823 0.253 0.000 0.988 5 V HN 0.663 nan 8.190 nan 0.000 0.432 6 L N 5.380 126.620 121.223 0.028 0.000 2.334 6 L HA 0.744 5.084 4.340 -0.001 0.000 0.273 6 L C -0.677 176.195 176.870 0.004 0.000 1.013 6 L CA -0.653 54.185 54.840 -0.003 0.000 0.816 6 L CB 2.129 44.188 42.059 0.001 0.000 1.278 6 L HN 0.588 nan 8.230 nan 0.000 0.431 7 I N 1.783 122.343 120.570 -0.016 0.000 2.610 7 I HA 0.374 4.544 4.170 -0.001 0.000 0.289 7 I C -0.683 175.418 176.117 -0.026 0.000 1.163 7 I CA -0.407 60.892 61.300 -0.001 0.000 1.044 7 I CB 2.006 40.001 38.000 -0.008 0.000 1.251 7 I HN 0.648 nan 8.210 nan 0.000 0.424 8 R N 5.429 125.913 120.500 -0.026 0.000 2.390 8 R HA 0.327 4.666 4.340 -0.001 0.000 0.291 8 R C -0.543 175.688 176.300 -0.116 0.000 1.070 8 R CA -0.399 55.639 56.100 -0.104 0.000 1.014 8 R CB 0.556 30.791 30.300 -0.110 0.000 1.007 8 R HN 0.809 nan 8.270 nan 0.000 0.466 9 H N 1.279 120.295 119.070 -0.089 0.000 2.913 9 H HA 0.259 4.814 4.556 -0.001 0.000 0.365 9 H C 0.491 175.805 175.328 -0.023 0.000 1.155 9 H CA 0.017 56.021 56.048 -0.075 0.000 1.417 9 H CB 0.398 30.082 29.762 -0.130 0.000 1.386 9 H HN 0.706 nan 8.280 nan 0.000 0.614 10 G N 0.041 108.941 108.800 0.166 0.000 2.510 10 G HA2 0.123 4.083 3.960 -0.001 0.000 0.280 10 G HA3 0.123 4.083 3.960 -0.001 0.000 0.280 10 G C -0.613 174.413 174.900 0.211 0.000 1.386 10 G CA -0.788 44.380 45.100 0.113 0.000 1.047 10 G HN 0.881 nan 8.290 nan 0.000 0.527 11 E N -0.346 119.924 120.200 0.117 0.000 2.480 11 E HA 0.195 4.544 4.350 -0.001 0.000 0.258 11 E C 0.524 177.198 176.600 0.124 0.000 0.984 11 E CA -0.036 56.436 56.400 0.120 0.000 0.930 11 E CB 0.295 30.037 29.700 0.070 0.000 0.936 11 E HN 0.445 nan 8.360 nan 0.000 0.466 12 S N 2.151 117.938 115.700 0.145 0.000 2.690 12 S HA 0.160 4.629 4.470 -0.001 0.000 0.291 12 S C 1.351 176.015 174.600 0.106 0.000 1.138 12 S CA -0.078 58.175 58.200 0.087 0.000 1.013 12 S CB 1.574 64.820 63.200 0.076 0.000 1.053 12 S HN 0.663 nan 8.310 nan 0.000 0.539 13 T N -1.263 113.338 114.554 0.079 0.000 2.665 13 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 13 T C 1.175 176.062 174.700 0.312 0.000 1.035 13 T CA 1.343 63.532 62.100 0.149 0.000 1.151 13 T CB -0.755 68.182 68.868 0.115 0.000 0.862 13 T HN 0.706 nan 8.240 nan 0.000 0.438 14 W N 2.523 123.834 121.300 0.017 0.000 2.467 14 W HA 0.238 4.898 4.660 -0.001 0.000 0.275 14 W C 2.222 178.742 176.519 0.002 0.000 1.239 14 W CA -0.511 56.839 57.345 0.007 0.000 1.266 14 W CB -1.147 28.323 29.460 0.016 0.000 1.112 14 W HN 0.274 nan 8.180 nan 0.000 0.576 15 N N 0.572 119.422 118.700 0.250 0.000 2.036 15 N HA -0.217 4.523 4.740 -0.001 0.000 0.195 15 N C 1.678 177.239 175.510 0.085 0.000 1.037 15 N CA 1.803 54.939 53.050 0.144 0.000 0.855 15 N CB -0.865 37.709 38.487 0.145 0.000 1.033 15 N HN 0.206 nan 8.380 nan 0.000 0.423 16 K N 1.058 121.515 120.400 0.095 0.000 2.148 16 K HA -0.042 4.277 4.320 -0.001 0.000 0.204 16 K C 1.000 177.619 176.600 0.032 0.000 1.050 16 K CA 1.006 57.328 56.287 0.058 0.000 0.942 16 K CB 0.085 32.623 32.500 0.064 0.000 0.724 16 K HN 0.270 nan 8.250 nan 0.000 0.446 17 E N 0.388 120.612 120.200 0.040 0.000 2.494 17 E HA -0.056 4.293 4.350 -0.001 0.000 0.193 17 E C -0.254 176.279 176.600 -0.112 0.000 1.074 17 E CA -0.187 56.190 56.400 -0.039 0.000 0.867 17 E CB 0.028 29.686 29.700 -0.070 0.000 0.924 17 E HN 0.257 nan 8.360 nan 0.000 0.502 18 N N 1.587 120.230 118.700 -0.095 0.000 2.740 18 N HA -0.190 4.549 4.740 -0.001 0.000 0.248 18 N C -1.387 173.942 175.510 -0.301 0.000 1.062 18 N CA 0.660 53.611 53.050 -0.165 0.000 0.704 18 N CB -0.835 37.563 38.487 -0.148 0.000 0.968 18 N HN 0.152 nan 8.380 nan 0.000 0.547 19 R N 0.008 120.331 120.500 -0.295 0.000 2.599 19 R HA 0.408 4.747 4.340 -0.001 0.000 0.295 19 R C -0.265 175.883 176.300 -0.253 0.000 0.963 19 R CA -0.779 55.066 56.100 -0.426 0.000 0.883 19 R CB 0.710 30.585 30.300 -0.708 0.000 1.171 19 R HN -0.011 nan 8.270 nan 0.000 0.450 20 F N 0.848 120.681 119.950 -0.195 0.000 2.572 20 F HA 0.015 4.542 4.527 -0.001 0.000 0.370 20 F C 1.551 177.404 175.800 0.089 0.000 1.103 20 F CA 0.585 58.429 58.000 -0.261 0.000 1.286 20 F CB 0.611 39.144 39.000 -0.778 0.000 1.105 20 F HN 0.558 nan 8.300 nan 0.000 0.583 21 T N 0.585 115.426 114.554 0.479 0.000 3.156 21 T HA 0.385 4.735 4.350 -0.001 0.000 0.236 21 T C 1.455 176.399 174.700 0.406 0.000 0.978 21 T CA 0.448 62.863 62.100 0.525 0.000 1.240 21 T CB -0.600 68.510 68.868 0.403 0.000 0.951 21 T HN 0.962 nan 8.240 nan 0.000 0.420 22 G N 1.094 110.162 108.800 0.447 0.000 2.583 22 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.292 22 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.292 22 G C 0.350 175.389 174.900 0.231 0.000 1.203 22 G CA 0.508 45.778 45.100 0.282 0.000 0.987 22 G HN 0.438 nan 8.290 nan 0.000 0.554 23 W N 1.070 122.242 121.300 -0.214 0.000 3.180 23 W HA 0.452 5.111 4.660 -0.001 0.000 0.254 23 W C 1.354 177.814 176.519 -0.099 0.000 1.318 23 W CA 0.086 57.342 57.345 -0.149 0.000 1.608 23 W CB -0.833 28.538 29.460 -0.148 0.000 1.124 23 W HN 0.362 nan 8.180 nan 0.000 0.694 24 V N 1.884 121.850 119.914 0.087 0.000 2.599 24 V HA -0.125 3.994 4.120 -0.001 0.000 0.300 24 V C 0.509 176.494 176.094 -0.183 0.000 1.034 24 V CA 0.148 62.410 62.300 -0.063 0.000 1.115 24 V CB 0.648 32.385 31.823 -0.142 0.000 0.934 24 V HN -0.164 nan 8.190 nan 0.000 0.485 25 D N 3.803 124.087 120.400 -0.193 0.000 3.057 25 D HA 0.234 4.873 4.640 -0.001 0.000 0.246 25 D C 0.131 176.265 176.300 -0.276 0.000 1.238 25 D CA -0.198 53.687 54.000 -0.192 0.000 0.949 25 D CB 0.090 40.813 40.800 -0.129 0.000 1.086 25 D HN 0.486 nan 8.370 nan 0.000 0.487 26 V N -1.217 118.464 119.914 -0.388 0.000 3.083 26 V HA 0.476 4.595 4.120 -0.001 0.000 0.306 26 V C 0.515 176.448 176.094 -0.269 0.000 1.077 26 V CA -0.726 61.315 62.300 -0.431 0.000 1.073 26 V CB 1.662 33.064 31.823 -0.701 0.000 1.081 26 V HN 0.018 nan 8.190 nan 0.000 0.474 27 D N 0.564 120.840 120.400 -0.207 0.000 2.440 27 D HA 0.491 5.131 4.640 -0.001 0.000 0.258 27 D C -0.207 176.035 176.300 -0.097 0.000 1.092 27 D CA -0.622 53.290 54.000 -0.147 0.000 1.016 27 D CB 1.669 42.404 40.800 -0.108 0.000 1.141 27 D HN 0.678 nan 8.370 nan 0.000 0.552 28 L N 0.787 121.971 121.223 -0.065 0.000 2.461 28 L HA 0.173 4.512 4.340 -0.001 0.000 0.272 28 L C 1.312 178.192 176.870 0.016 0.000 1.197 28 L CA -0.258 54.577 54.840 -0.009 0.000 0.836 28 L CB 0.688 42.760 42.059 0.022 0.000 1.105 28 L HN 0.486 nan 8.230 nan 0.000 0.477 29 T N -2.205 112.369 114.554 0.033 0.000 2.770 29 T HA 0.064 4.413 4.350 -0.001 0.000 0.281 29 T C 0.871 175.589 174.700 0.031 0.000 0.981 29 T CA -0.575 61.546 62.100 0.036 0.000 0.955 29 T CB 1.066 69.959 68.868 0.042 0.000 1.060 29 T HN 0.581 nan 8.240 nan 0.000 0.531 30 E N -0.235 119.982 120.200 0.028 0.000 2.153 30 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 30 E C 2.195 178.796 176.600 0.002 0.000 0.988 30 E CA 1.470 57.881 56.400 0.019 0.000 0.811 30 E CB -0.463 29.250 29.700 0.021 0.000 0.746 30 E HN 0.789 nan 8.360 nan 0.000 0.466 31 Q N -0.868 118.937 119.800 0.008 0.000 2.119 31 Q HA -0.085 4.254 4.340 -0.001 0.000 0.201 31 Q C 1.994 177.990 176.000 -0.006 0.000 0.972 31 Q CA 1.542 57.346 55.803 0.001 0.000 0.847 31 Q CB -0.417 28.328 28.738 0.011 0.000 0.903 31 Q HN 0.385 nan 8.270 nan 0.000 0.433 32 G N 0.720 109.527 108.800 0.012 0.000 2.422 32 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 32 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 32 G C 1.289 176.172 174.900 -0.028 0.000 1.140 32 G CA 0.596 45.708 45.100 0.020 0.000 0.775 32 G HN 0.313 nan 8.290 nan 0.000 0.545 33 N N 0.649 119.315 118.700 -0.057 0.000 2.120 33 N HA -0.063 4.676 4.740 -0.001 0.000 0.188 33 N C 2.342 177.640 175.510 -0.354 0.000 1.024 33 N CA 0.671 53.581 53.050 -0.233 0.000 0.852 33 N CB -0.268 38.160 38.487 -0.098 0.000 1.003 33 N HN 0.299 nan 8.380 nan 0.000 0.424 34 R N 1.194 121.595 120.500 -0.166 0.000 2.081 34 R HA -0.083 4.257 4.340 -0.001 0.000 0.235 34 R C 1.969 178.210 176.300 -0.098 0.000 1.131 34 R CA 1.135 57.162 56.100 -0.121 0.000 0.960 34 R CB -0.164 30.102 30.300 -0.056 0.000 0.856 34 R HN 0.423 nan 8.270 nan 0.000 0.436 35 E N 0.342 120.500 120.200 -0.069 0.000 2.077 35 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 35 E C 2.035 178.611 176.600 -0.039 0.000 0.989 35 E CA 1.188 57.564 56.400 -0.039 0.000 0.800 35 E CB -0.135 29.555 29.700 -0.016 0.000 0.746 35 E HN 0.347 nan 8.360 nan 0.000 0.452 36 A N 1.555 124.335 122.820 -0.066 0.000 1.883 36 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 36 A C 2.088 179.661 177.584 -0.019 0.000 1.186 36 A CA 1.522 53.545 52.037 -0.023 0.000 0.624 36 A CB -0.435 18.573 19.000 0.014 0.000 0.822 36 A HN 0.081 nan 8.150 nan 0.000 0.444 37 R N -0.367 120.063 120.500 -0.118 0.000 2.081 37 R HA -0.194 4.146 4.340 -0.001 0.000 0.235 37 R C 2.645 178.948 176.300 0.005 0.000 1.131 37 R CA 1.689 57.764 56.100 -0.041 0.000 0.960 37 R CB -0.429 29.820 30.300 -0.085 0.000 0.856 37 R HN 0.931 nan 8.270 nan 0.000 0.436 38 Q N 0.383 120.177 119.800 -0.011 0.000 2.096 38 Q HA -0.137 4.202 4.340 -0.001 0.000 0.204 38 Q C 2.000 178.016 176.000 0.026 0.000 0.982 38 Q CA 1.785 57.593 55.803 0.008 0.000 0.850 38 Q CB -0.324 28.413 28.738 -0.001 0.000 0.901 38 Q HN 0.253 nan 8.270 nan 0.000 0.422 39 A N 1.305 124.142 122.820 0.027 0.000 1.902 39 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 39 A C 2.398 180.021 177.584 0.065 0.000 1.181 39 A CA 1.599 53.661 52.037 0.042 0.000 0.623 39 A CB -1.353 17.671 19.000 0.039 0.000 0.818 39 A HN 0.614 nan 8.150 nan 0.000 0.443 40 G N -1.279 107.568 108.800 0.078 0.000 2.394 40 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.215 40 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.215 40 G C 1.601 176.559 174.900 0.097 0.000 1.165 40 G CA 1.165 46.330 45.100 0.107 0.000 0.784 40 G HN 0.513 nan 8.290 nan 0.000 0.535 41 Q N 0.091 119.936 119.800 0.075 0.000 2.084 41 Q HA 0.054 4.394 4.340 -0.001 0.000 0.202 41 Q C 2.492 178.533 176.000 0.068 0.000 0.978 41 Q CA 1.036 56.879 55.803 0.067 0.000 0.844 41 Q CB -0.440 28.328 28.738 0.051 0.000 0.898 41 Q HN 0.498 nan 8.270 nan 0.000 0.426 42 L N -0.635 120.624 121.223 0.061 0.000 2.012 42 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 42 L C 2.251 179.165 176.870 0.074 0.000 1.073 42 L CA 1.161 56.037 54.840 0.060 0.000 0.748 42 L CB -0.388 41.699 42.059 0.047 0.000 0.891 42 L HN 0.299 nan 8.230 nan 0.000 0.431 43 L N -0.408 120.859 121.223 0.072 0.000 2.046 43 L HA -0.257 4.082 4.340 -0.001 0.000 0.208 43 L C 2.715 179.679 176.870 0.157 0.000 1.077 43 L CA 1.360 56.253 54.840 0.088 0.000 0.747 43 L CB -0.500 41.642 42.059 0.137 0.000 0.896 43 L HN 0.266 nan 8.230 nan 0.000 0.432 44 K N 0.547 121.022 120.400 0.124 0.000 2.026 44 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 44 K C 1.859 178.518 176.600 0.097 0.000 1.048 44 K CA 1.688 58.038 56.287 0.105 0.000 0.929 44 K CB -0.036 32.518 32.500 0.090 0.000 0.713 44 K HN 0.362 nan 8.250 nan 0.000 0.439 45 E N -0.064 120.191 120.200 0.091 0.000 2.153 45 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 45 E C 1.707 178.369 176.600 0.103 0.000 0.988 45 E CA 0.972 57.421 56.400 0.082 0.000 0.811 45 E CB -0.068 29.674 29.700 0.069 0.000 0.746 45 E HN 0.427 nan 8.360 nan 0.000 0.466 46 A N 0.325 123.241 122.820 0.160 0.000 2.235 46 A HA 0.189 4.508 4.320 -0.001 0.000 0.208 46 A C 1.790 179.494 177.584 0.201 0.000 1.172 46 A CA 0.849 53.025 52.037 0.232 0.000 0.786 46 A CB -0.407 18.831 19.000 0.398 0.000 0.804 46 A HN 0.343 nan 8.150 nan 0.000 0.479 47 G N -2.320 106.564 108.800 0.140 0.000 2.148 47 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.254 47 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.254 47 G C 0.053 174.936 174.900 -0.029 0.000 0.981 47 G CA 0.347 45.470 45.100 0.038 0.000 0.670 47 G HN 0.493 nan 8.290 nan 0.000 0.528 48 Y N 0.259 120.512 120.300 -0.079 0.000 2.480 48 Y HA 0.512 5.061 4.550 -0.001 0.000 0.338 48 Y C 1.191 176.887 175.900 -0.340 0.000 1.220 48 Y CA 1.216 59.190 58.100 -0.210 0.000 1.430 48 Y CB 1.274 39.611 38.460 -0.206 0.000 1.311 48 Y HN 0.154 nan 8.280 nan 0.000 0.575 49 T N 2.667 116.977 114.554 -0.407 0.000 2.841 49 T HA 0.708 5.057 4.350 -0.001 0.000 0.296 49 T C -1.838 172.384 174.700 -0.796 0.000 1.166 49 T CA -0.687 61.136 62.100 -0.463 0.000 1.007 49 T CB 0.614 69.386 68.868 -0.159 0.000 1.253 49 T HN 0.304 nan 8.240 nan 0.000 0.511 50 F N 0.948 120.943 119.950 0.074 0.000 2.591 50 F HA 0.449 4.975 4.527 -0.001 0.000 0.309 50 F C 0.831 176.641 175.800 0.015 0.000 1.098 50 F CA -0.975 57.056 58.000 0.053 0.000 0.937 50 F CB 1.946 40.967 39.000 0.036 0.000 1.250 50 F HN 0.505 nan 8.300 nan 0.000 0.447 51 D N 1.311 121.840 120.400 0.216 0.000 2.355 51 D HA 0.210 4.849 4.640 -0.001 0.000 0.206 51 D C 0.063 176.404 176.300 0.067 0.000 1.010 51 D CA 1.107 55.180 54.000 0.123 0.000 0.875 51 D CB 1.543 42.408 40.800 0.108 0.000 0.966 51 D HN 0.373 nan 8.370 nan 0.000 0.512 52 I N -0.317 120.294 120.570 0.069 0.000 2.908 52 I HA 0.479 4.648 4.170 -0.001 0.000 0.300 52 I C -2.028 174.024 176.117 -0.108 0.000 1.385 52 I CA -0.747 60.515 61.300 -0.063 0.000 1.004 52 I CB 2.171 40.118 38.000 -0.089 0.000 1.309 52 I HN -0.166 nan 8.210 nan 0.000 0.449 53 A N 4.827 127.492 122.820 -0.258 0.000 2.454 53 A HA 0.817 5.137 4.320 -0.001 0.000 0.302 53 A C -2.153 175.167 177.584 -0.440 0.000 1.079 53 A CA -0.311 51.567 52.037 -0.266 0.000 0.731 53 A CB 1.244 20.098 19.000 -0.244 0.000 1.299 53 A HN 0.613 nan 8.150 nan 0.000 0.413 54 Y N -0.031 120.166 120.300 -0.173 0.000 2.393 54 Y HA 0.716 5.266 4.550 -0.001 0.000 0.341 54 Y C 0.804 176.606 175.900 -0.164 0.000 0.988 54 Y CA 0.021 58.024 58.100 -0.162 0.000 1.078 54 Y CB 2.709 41.103 38.460 -0.111 0.000 1.203 54 Y HN 0.814 nan 8.280 nan 0.000 0.453 55 T N 0.321 114.842 114.554 -0.054 0.000 2.681 55 T HA 0.497 4.846 4.350 -0.001 0.000 0.296 55 T C -0.279 174.426 174.700 0.009 0.000 1.157 55 T CA -0.456 61.615 62.100 -0.048 0.000 1.025 55 T CB 0.731 69.536 68.868 -0.106 0.000 1.441 55 T HN 0.701 nan 8.240 nan 0.000 0.504 56 S N -0.006 115.718 115.700 0.041 0.000 2.552 56 S HA 0.355 4.825 4.470 -0.001 0.000 0.271 56 S C 1.343 175.993 174.600 0.082 0.000 1.168 56 S CA 0.297 58.544 58.200 0.079 0.000 1.026 56 S CB 0.110 63.425 63.200 0.191 0.000 1.120 56 S HN 1.158 nan 8.310 nan 0.000 0.514 57 V N -1.851 118.084 119.914 0.034 0.000 3.542 57 V HA 0.466 4.585 4.120 -0.001 0.000 0.296 57 V C -0.048 175.997 176.094 -0.083 0.000 1.364 57 V CA -0.231 62.054 62.300 -0.025 0.000 1.118 57 V CB -1.246 30.537 31.823 -0.067 0.000 0.972 57 V HN 0.561 nan 8.190 nan 0.000 0.430 58 L N 1.876 123.073 121.223 -0.043 0.000 2.295 58 L HA 0.469 4.808 4.340 -0.001 0.000 0.285 58 L C 1.493 178.293 176.870 -0.115 0.000 1.035 58 L CA -0.529 54.271 54.840 -0.067 0.000 0.806 58 L CB 1.861 43.913 42.059 -0.011 0.000 1.214 58 L HN 0.242 nan 8.230 nan 0.000 0.426 59 K N 3.508 123.798 120.400 -0.184 0.000 2.288 59 K HA -0.093 4.227 4.320 -0.001 0.000 0.201 59 K C 1.701 178.130 176.600 -0.285 0.000 1.048 59 K CA 0.687 56.812 56.287 -0.269 0.000 0.956 59 K CB -0.001 32.335 32.500 -0.274 0.000 0.746 59 K HN 0.625 nan 8.250 nan 0.000 0.461 60 R N 0.822 121.161 120.500 -0.268 0.000 2.120 60 R HA -0.012 4.327 4.340 -0.001 0.000 0.234 60 R C 2.102 178.187 176.300 -0.359 0.000 1.123 60 R CA 1.278 57.172 56.100 -0.344 0.000 0.975 60 R CB -0.485 29.495 30.300 -0.532 0.000 0.866 60 R HN 0.227 nan 8.270 nan 0.000 0.446 61 A N 1.806 124.417 122.820 -0.348 0.000 1.898 61 A HA 0.065 4.384 4.320 -0.001 0.000 0.214 61 A C 2.254 179.711 177.584 -0.213 0.000 1.183 61 A CA 0.784 52.650 52.037 -0.286 0.000 0.622 61 A CB -0.279 18.477 19.000 -0.408 0.000 0.824 61 A HN 0.254 nan 8.150 nan 0.000 0.444 62 I N -0.915 119.502 120.570 -0.255 0.000 2.179 62 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 62 I C 2.678 178.448 176.117 -0.579 0.000 1.088 62 I CA 1.572 62.657 61.300 -0.357 0.000 1.357 62 I CB -0.338 37.417 38.000 -0.408 0.000 1.051 62 I HN 0.301 nan 8.210 nan 0.000 0.409 63 R N 0.538 120.702 120.500 -0.560 0.000 2.105 63 R HA -0.167 4.172 4.340 -0.001 0.000 0.239 63 R C 2.313 178.588 176.300 -0.041 0.000 1.135 63 R CA 2.060 57.916 56.100 -0.407 0.000 0.967 63 R CB -0.276 29.879 30.300 -0.242 0.000 0.861 63 R HN 0.310 nan 8.270 nan 0.000 0.442 64 T N 1.637 116.189 114.554 -0.004 0.000 2.652 64 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 64 T C 1.654 176.421 174.700 0.111 0.000 1.039 64 T CA 1.419 63.583 62.100 0.107 0.000 1.153 64 T CB -0.301 68.598 68.868 0.052 0.000 0.863 64 T HN 0.164 nan 8.240 nan 0.000 0.428 65 L N 0.065 121.304 121.223 0.026 0.000 2.012 65 L HA -0.081 4.258 4.340 -0.001 0.000 0.210 65 L C 2.079 179.070 176.870 0.201 0.000 1.073 65 L CA 1.752 56.628 54.840 0.060 0.000 0.748 65 L CB -0.959 41.103 42.059 0.006 0.000 0.891 65 L HN 0.320 nan 8.230 nan 0.000 0.431 66 W N 0.018 121.294 121.300 -0.039 0.000 2.318 66 W HA -0.233 4.427 4.660 -0.001 0.000 0.313 66 W C 2.991 179.472 176.519 -0.064 0.000 1.221 66 W CA 1.750 59.046 57.345 -0.081 0.000 1.266 66 W CB -1.389 27.980 29.460 -0.152 0.000 1.150 66 W HN 0.367 nan 8.180 nan 0.000 0.496 67 H N -1.044 118.171 119.070 0.241 0.000 2.387 67 H HA -0.101 4.455 4.556 -0.001 0.000 0.299 67 H C 2.254 177.644 175.328 0.104 0.000 1.090 67 H CA 2.063 58.195 56.048 0.140 0.000 1.332 67 H CB -0.784 29.040 29.762 0.103 0.000 1.386 67 H HN -0.025 nan 8.280 nan 0.000 0.516 68 V N 1.206 121.255 119.914 0.225 0.000 2.358 68 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 68 V C 2.459 178.635 176.094 0.137 0.000 1.047 68 V CA 1.554 63.947 62.300 0.155 0.000 1.035 68 V CB -0.428 31.460 31.823 0.109 0.000 0.658 68 V HN 0.406 nan 8.190 nan 0.000 0.452 69 Q N -0.564 119.305 119.800 0.117 0.000 2.050 69 Q HA -0.265 4.074 4.340 -0.001 0.000 0.202 69 Q C 2.165 178.198 176.000 0.054 0.000 0.980 69 Q CA 1.946 57.788 55.803 0.066 0.000 0.840 69 Q CB -0.303 28.451 28.738 0.026 0.000 0.898 69 Q HN 0.604 nan 8.270 nan 0.000 0.424 70 D N 0.161 120.598 120.400 0.063 0.000 2.084 70 D HA -0.172 4.467 4.640 -0.001 0.000 0.194 70 D C 1.964 178.311 176.300 0.078 0.000 0.990 70 D CA 1.194 55.225 54.000 0.052 0.000 0.826 70 D CB 0.110 40.945 40.800 0.058 0.000 0.971 70 D HN 0.101 nan 8.370 nan 0.000 0.453 71 Q N -0.545 119.318 119.800 0.106 0.000 2.167 71 Q HA -0.039 4.300 4.340 -0.001 0.000 0.202 71 Q C 2.204 178.260 176.000 0.093 0.000 0.970 71 Q CA 0.836 56.698 55.803 0.099 0.000 0.855 71 Q CB -0.249 28.554 28.738 0.108 0.000 0.911 71 Q HN 0.503 nan 8.270 nan 0.000 0.438 72 M N -0.031 119.631 119.600 0.103 0.000 2.495 72 M HA 0.021 4.501 4.480 -0.001 0.000 0.237 72 M C -0.245 176.111 176.300 0.094 0.000 1.131 72 M CA 0.136 55.498 55.300 0.105 0.000 1.032 72 M CB 0.202 32.886 32.600 0.140 0.000 1.513 72 M HN -0.045 nan 8.290 nan 0.000 0.488 73 D N 1.676 122.128 120.400 0.086 0.000 2.716 73 D HA -0.162 4.477 4.640 -0.001 0.000 0.239 73 D C -0.599 175.771 176.300 0.118 0.000 1.125 73 D CA 0.619 54.681 54.000 0.103 0.000 0.681 73 D CB -1.085 39.785 40.800 0.115 0.000 1.070 73 D HN 0.418 nan 8.370 nan 0.000 0.432 74 L N 0.236 121.460 121.223 0.002 0.000 3.255 74 L HA 0.310 4.649 4.340 -0.001 0.000 0.293 74 L C 1.828 178.505 176.870 -0.322 0.000 1.302 74 L CA -0.391 54.302 54.840 -0.245 0.000 0.977 74 L CB 0.119 42.108 42.059 -0.116 0.000 1.390 74 L HN 0.107 nan 8.230 nan 0.000 0.588 75 M N -0.646 118.867 119.600 -0.144 0.000 2.460 75 M HA -0.136 4.344 4.480 -0.001 0.000 0.263 75 M C 1.766 178.004 176.300 -0.102 0.000 1.071 75 M CA 1.876 57.110 55.300 -0.109 0.000 1.096 75 M CB -0.205 32.358 32.600 -0.062 0.000 1.408 75 M HN 0.482 nan 8.290 nan 0.000 0.463 76 Y N -0.568 119.723 120.300 -0.015 0.000 2.523 76 Y HA 0.353 4.902 4.550 -0.000 0.000 0.279 76 Y C 0.768 176.666 175.900 -0.003 0.000 1.139 76 Y CA -1.075 57.016 58.100 -0.014 0.000 1.296 76 Y CB -1.347 37.108 38.460 -0.009 0.000 1.045 76 Y HN -0.005 nan 8.280 nan 0.000 0.538 77 V N -0.146 119.510 119.914 -0.430 0.000 2.924 77 V HA 0.342 4.462 4.120 -0.001 0.000 0.305 77 V C -2.208 173.828 176.094 -0.097 0.000 1.073 77 V CA -2.488 59.678 62.300 -0.223 0.000 1.098 77 V CB 0.358 32.025 31.823 -0.260 0.000 1.000 77 V HN 0.050 nan 8.190 nan 0.000 0.484 78 P HA 0.297 nan 4.420 nan 0.000 0.271 78 P C -0.782 176.416 177.300 -0.171 0.000 1.216 78 P CA -0.004 63.045 63.100 -0.084 0.000 0.771 78 P CB 1.073 32.730 31.700 -0.073 0.000 0.864 79 V N 4.316 124.121 119.914 -0.182 0.000 2.487 79 V HA 0.209 4.328 4.120 -0.001 0.000 0.298 79 V C 0.168 176.012 176.094 -0.417 0.000 1.028 79 V CA -0.783 61.314 62.300 -0.338 0.000 0.860 79 V CB 2.299 33.939 31.823 -0.304 0.000 0.991 79 V HN 0.250 nan 8.190 nan 0.000 0.427 80 V N 4.880 124.465 119.914 -0.547 0.000 2.370 80 V HA 0.393 4.512 4.120 -0.001 0.000 0.279 80 V C -0.498 175.396 176.094 -0.333 0.000 1.029 80 V CA -0.591 61.488 62.300 -0.368 0.000 0.870 80 V CB 1.025 32.608 31.823 -0.400 0.000 0.984 80 V HN 0.910 nan 8.190 nan 0.000 0.451 81 H N 2.247 121.299 119.070 -0.031 0.000 2.519 81 H HA 0.623 5.179 4.556 -0.001 0.000 0.316 81 H C 0.047 175.391 175.328 0.027 0.000 1.065 81 H CA -0.014 56.030 56.048 -0.007 0.000 1.264 81 H CB 1.478 31.230 29.762 -0.018 0.000 1.413 81 H HN 0.606 nan 8.280 nan 0.000 0.465 82 S N 3.845 119.610 115.700 0.109 0.000 2.557 82 S HA 0.083 4.552 4.470 -0.001 0.000 0.291 82 S C 0.893 175.502 174.600 0.015 0.000 1.116 82 S CA -1.025 57.210 58.200 0.058 0.000 0.992 82 S CB 0.577 63.751 63.200 -0.043 0.000 1.028 82 S HN 0.860 nan 8.310 nan 0.000 0.484 83 W N 5.749 127.071 121.300 0.036 0.000 2.341 83 W HA -0.148 4.512 4.660 -0.001 0.000 0.283 83 W C 0.901 177.384 176.519 -0.060 0.000 1.215 83 W CA 0.780 58.110 57.345 -0.025 0.000 1.211 83 W CB -0.763 28.784 29.460 0.144 0.000 1.131 83 W HN 0.726 nan 8.180 nan 0.000 0.552 84 R N 0.859 120.799 120.500 -0.934 0.000 2.241 84 R HA -0.021 4.318 4.340 -0.001 0.000 0.224 84 R C 2.167 178.274 176.300 -0.322 0.000 1.101 84 R CA 1.141 56.750 56.100 -0.818 0.000 0.995 84 R CB -0.394 29.436 30.300 -0.783 0.000 0.870 84 R HN 0.300 nan 8.270 nan 0.000 0.463 85 L N 0.411 121.522 121.223 -0.187 0.000 2.592 85 L HA 0.069 4.408 4.340 -0.001 0.000 0.227 85 L C 0.211 177.092 176.870 0.018 0.000 1.127 85 L CA -0.207 54.603 54.840 -0.051 0.000 0.884 85 L CB -0.208 41.851 42.059 0.000 0.000 1.065 85 L HN 0.185 nan 8.230 nan 0.000 0.457 86 N N 1.333 119.958 118.700 -0.125 0.000 2.345 86 N HA -0.094 4.646 4.740 -0.001 0.000 0.243 86 N C 0.318 175.668 175.510 -0.266 0.000 1.246 86 N CA -0.013 52.830 53.050 -0.345 0.000 0.863 86 N CB 0.479 38.458 38.487 -0.846 0.000 1.096 86 N HN 0.079 nan 8.380 nan 0.000 0.446 87 E N 1.662 121.485 120.200 -0.628 0.000 2.492 87 E HA -0.157 4.192 4.350 -0.001 0.000 0.266 87 E C -0.106 176.548 176.600 0.091 0.000 1.047 87 E CA 0.138 56.381 56.400 -0.262 0.000 0.968 87 E CB 0.469 29.978 29.700 -0.319 0.000 0.960 87 E HN 0.298 nan 8.360 nan 0.000 0.452 88 R N 3.031 123.576 120.500 0.076 0.000 2.537 88 R HA -0.104 4.235 4.340 -0.001 0.000 0.281 88 R C -0.092 176.253 176.300 0.076 0.000 0.988 88 R CA -0.014 56.120 56.100 0.058 0.000 1.077 88 R CB 0.187 30.416 30.300 -0.118 0.000 0.932 88 R HN 0.602 nan 8.270 nan 0.000 0.409 89 H N 3.963 123.005 119.070 -0.048 0.000 2.803 89 H HA -0.064 4.491 4.556 -0.001 0.000 0.330 89 H C -0.372 174.812 175.328 -0.239 0.000 1.057 89 H CA 0.565 56.443 56.048 -0.284 0.000 1.458 89 H CB 0.632 29.951 29.762 -0.737 0.000 1.470 89 H HN 0.633 nan 8.280 nan 0.000 0.560 90 Y N 3.687 123.851 120.300 -0.227 0.000 2.468 90 Y HA 0.101 4.651 4.550 -0.001 0.000 0.268 90 Y C 1.702 177.494 175.900 -0.180 0.000 1.177 90 Y CA 0.603 58.603 58.100 -0.167 0.000 1.265 90 Y CB 0.017 38.400 38.460 -0.127 0.000 1.103 90 Y HN 1.084 nan 8.280 nan 0.000 0.522 91 G N 1.070 109.975 108.800 0.175 0.000 2.614 91 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.303 91 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.303 91 G C 1.384 176.256 174.900 -0.047 0.000 1.270 91 G CA 0.515 45.650 45.100 0.058 0.000 0.988 91 G HN 0.602 nan 8.290 nan 0.000 0.551 92 A N -0.673 122.056 122.820 -0.152 0.000 2.209 92 A HA 0.411 4.730 4.320 -0.001 0.000 0.212 92 A C 2.484 179.957 177.584 -0.185 0.000 1.158 92 A CA 1.692 53.639 52.037 -0.150 0.000 0.742 92 A CB -0.280 18.617 19.000 -0.172 0.000 0.790 92 A HN 0.736 nan 8.150 nan 0.000 0.472 93 L N 0.030 121.083 121.223 -0.283 0.000 2.291 93 L HA -0.031 4.308 4.340 -0.001 0.000 0.214 93 L C 0.607 177.397 176.870 -0.134 0.000 1.120 93 L CA 0.087 54.720 54.840 -0.345 0.000 0.799 93 L CB -0.486 41.101 42.059 -0.786 0.000 0.925 93 L HN 0.200 nan 8.230 nan 0.000 0.446 94 S N 0.627 116.300 115.700 -0.046 0.000 2.555 94 S HA 0.248 4.717 4.470 -0.001 0.000 0.293 94 S C 1.227 175.899 174.600 0.120 0.000 1.248 94 S CA 0.642 58.901 58.200 0.098 0.000 1.096 94 S CB 0.593 63.848 63.200 0.092 0.000 0.881 94 S HN 0.608 nan 8.310 nan 0.000 0.498 95 G N 2.392 111.239 108.800 0.078 0.000 2.217 95 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.246 95 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.246 95 G C 0.057 174.724 174.900 -0.389 0.000 0.990 95 G CA -0.301 44.554 45.100 -0.407 0.000 0.627 95 G HN 0.583 nan 8.290 nan 0.000 0.522 96 L N 1.111 122.261 121.223 -0.122 0.000 2.417 96 L HA 0.293 4.633 4.340 -0.001 0.000 0.268 96 L C 0.922 177.692 176.870 -0.166 0.000 1.158 96 L CA -0.723 54.079 54.840 -0.063 0.000 0.819 96 L CB 0.632 42.750 42.059 0.098 0.000 1.112 96 L HN 0.288 nan 8.230 nan 0.000 0.458 97 N N 1.917 120.511 118.700 -0.177 0.000 2.497 97 N HA 0.013 4.752 4.740 -0.001 0.000 0.271 97 N C 0.517 175.870 175.510 -0.263 0.000 1.142 97 N CA -0.005 52.895 53.050 -0.249 0.000 0.965 97 N CB 1.203 39.588 38.487 -0.169 0.000 1.077 97 N HN 0.557 nan 8.380 nan 0.000 0.462 98 K N 2.762 122.862 120.400 -0.501 0.000 2.097 98 K HA -0.079 4.241 4.320 -0.001 0.000 0.205 98 K C 1.756 178.274 176.600 -0.138 0.000 1.050 98 K CA 1.318 57.265 56.287 -0.567 0.000 0.938 98 K CB -0.047 32.004 32.500 -0.749 0.000 0.718 98 K HN 0.615 nan 8.250 nan 0.000 0.442 99 A N 2.055 124.802 122.820 -0.121 0.000 1.877 99 A HA -0.204 4.116 4.320 -0.001 0.000 0.216 99 A C 1.953 179.537 177.584 0.000 0.000 1.186 99 A CA 1.464 53.474 52.037 -0.044 0.000 0.620 99 A CB -0.417 18.550 19.000 -0.056 0.000 0.822 99 A HN 0.281 nan 8.150 nan 0.000 0.443 100 E N -0.728 119.467 120.200 -0.008 0.000 2.118 100 E HA -0.145 4.205 4.350 -0.001 0.000 0.195 100 E C 2.053 178.715 176.600 0.105 0.000 0.992 100 E CA 1.657 58.072 56.400 0.026 0.000 0.804 100 E CB -0.341 29.363 29.700 0.007 0.000 0.741 100 E HN 0.630 nan 8.360 nan 0.000 0.458 101 T N 0.847 115.512 114.554 0.184 0.000 2.777 101 T HA -0.127 4.222 4.350 -0.001 0.000 0.266 101 T C 2.034 176.954 174.700 0.367 0.000 1.040 101 T CA 1.136 63.465 62.100 0.381 0.000 1.141 101 T CB -0.216 68.964 68.868 0.520 0.000 0.868 101 T HN 0.254 nan 8.240 nan 0.000 0.444 102 A N 1.618 124.576 122.820 0.230 0.000 1.902 102 A HA 0.131 4.450 4.320 -0.001 0.000 0.217 102 A C 2.667 180.308 177.584 0.095 0.000 1.181 102 A CA 1.873 54.003 52.037 0.156 0.000 0.623 102 A CB -1.186 17.874 19.000 0.099 0.000 0.818 102 A HN 0.505 nan 8.150 nan 0.000 0.443 103 A N -0.405 122.451 122.820 0.060 0.000 1.865 103 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 103 A C 2.422 179.989 177.584 -0.028 0.000 1.191 103 A CA 3.256 55.300 52.037 0.011 0.000 0.623 103 A CB -1.053 17.946 19.000 -0.001 0.000 0.826 103 A HN 0.738 nan 8.150 nan 0.000 0.444 104 K N -1.513 118.855 120.400 -0.054 0.000 2.026 104 K HA -0.096 4.224 4.320 -0.001 0.000 0.208 104 K C 1.703 178.073 176.600 -0.384 0.000 1.048 104 K CA 1.782 57.908 56.287 -0.268 0.000 0.929 104 K CB -0.971 31.274 32.500 -0.424 0.000 0.713 104 K HN 0.723 nan 8.250 nan 0.000 0.439 105 Y N -0.885 119.445 120.300 0.050 0.000 2.444 105 Y HA 0.407 4.956 4.550 -0.001 0.000 0.249 105 Y C 1.185 177.050 175.900 -0.057 0.000 1.134 105 Y CA -0.134 57.970 58.100 0.006 0.000 1.261 105 Y CB 0.693 39.169 38.460 0.028 0.000 1.143 105 Y HN 0.562 nan 8.280 nan 0.000 0.523 106 G N 0.689 109.537 108.800 0.081 0.000 2.719 106 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.686 106 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.686 106 G C -0.189 174.721 174.900 0.017 0.000 1.201 106 G CA -0.304 44.811 45.100 0.025 0.000 0.768 106 G HN 0.135 nan 8.290 nan 0.000 0.629 107 D N 0.435 120.843 120.400 0.014 0.000 2.123 107 D HA -0.105 4.535 4.640 -0.001 0.000 0.196 107 D C 2.094 178.388 176.300 -0.011 0.000 0.992 107 D CA 1.799 55.810 54.000 0.019 0.000 0.833 107 D CB 0.085 40.895 40.800 0.017 0.000 0.954 107 D HN 0.680 nan 8.370 nan 0.000 0.455 108 E N 0.823 120.999 120.200 -0.040 0.000 2.031 108 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 108 E C 1.979 178.485 176.600 -0.155 0.000 0.994 108 E CA 1.525 57.883 56.400 -0.070 0.000 0.800 108 E CB -0.272 29.389 29.700 -0.065 0.000 0.752 108 E HN 0.008 nan 8.360 nan 0.000 0.447 109 Q N -0.003 119.655 119.800 -0.236 0.000 2.112 109 Q HA -0.127 4.212 4.340 -0.001 0.000 0.206 109 Q C 2.102 177.700 176.000 -0.670 0.000 0.987 109 Q CA 2.075 57.556 55.803 -0.536 0.000 0.858 109 Q CB -0.492 27.889 28.738 -0.595 0.000 0.905 109 Q HN 0.292 nan 8.270 nan 0.000 0.420 110 V N 0.283 120.034 119.914 -0.272 0.000 2.307 110 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 110 V C 2.237 178.390 176.094 0.098 0.000 1.045 110 V CA 1.539 63.857 62.300 0.030 0.000 1.024 110 V CB -0.741 31.213 31.823 0.219 0.000 0.651 110 V HN 0.457 nan 8.190 nan 0.000 0.449 111 L N 0.020 121.267 121.223 0.041 0.000 2.079 111 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 111 L C 2.312 179.211 176.870 0.048 0.000 1.081 111 L CA 1.832 56.712 54.840 0.067 0.000 0.752 111 L CB -0.514 41.567 42.059 0.036 0.000 0.896 111 L HN 0.121 nan 8.230 nan 0.000 0.433 112 V N -1.340 118.542 119.914 -0.053 0.000 2.295 112 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 112 V C 2.275 178.423 176.094 0.090 0.000 1.049 112 V CA 1.904 64.173 62.300 -0.051 0.000 1.024 112 V CB -0.827 30.882 31.823 -0.191 0.000 0.648 112 V HN 0.568 nan 8.190 nan 0.000 0.447 113 W N 0.571 121.874 121.300 0.006 0.000 2.402 113 W HA -0.036 4.624 4.660 -0.001 0.000 0.286 113 W C 2.663 179.211 176.519 0.047 0.000 1.221 113 W CA 0.921 58.258 57.345 -0.014 0.000 1.257 113 W CB -0.823 28.587 29.460 -0.082 0.000 1.120 113 W HN 0.242 nan 8.180 nan 0.000 0.551 114 R N -0.289 120.414 120.500 0.339 0.000 2.073 114 R HA -0.060 4.280 4.340 -0.001 0.000 0.229 114 R C 1.753 178.163 176.300 0.183 0.000 1.120 114 R CA 1.024 57.316 56.100 0.321 0.000 0.967 114 R CB -0.035 30.472 30.300 0.345 0.000 0.862 114 R HN -0.077 nan 8.270 nan 0.000 0.436 115 R N -0.708 119.881 120.500 0.149 0.000 2.541 115 R HA 0.154 4.493 4.340 -0.001 0.000 0.332 115 R C 0.120 176.486 176.300 0.110 0.000 0.951 115 R CA -0.083 56.087 56.100 0.117 0.000 1.136 115 R CB 0.548 30.915 30.300 0.112 0.000 1.449 115 R HN -0.072 nan 8.270 nan 0.000 0.531 116 S N 1.574 117.335 115.700 0.102 0.000 2.737 116 S HA -0.129 4.341 4.470 -0.001 0.000 0.315 116 S C 1.016 175.679 174.600 0.106 0.000 1.236 116 S CA -0.170 58.088 58.200 0.097 0.000 1.093 116 S CB 0.056 63.306 63.200 0.084 0.000 0.832 116 S HN 0.318 nan 8.310 nan 0.000 0.507 117 Y N 4.523 124.835 120.300 0.020 0.000 2.274 117 Y HA -0.125 4.425 4.550 -0.001 0.000 0.290 117 Y C 1.715 177.620 175.900 0.008 0.000 1.145 117 Y CA 2.327 60.434 58.100 0.011 0.000 1.203 117 Y CB 0.115 38.579 38.460 0.007 0.000 0.984 117 Y HN 0.850 nan 8.280 nan 0.000 0.533 118 D N -1.805 118.588 120.400 -0.012 0.000 2.520 118 D HA 0.084 4.723 4.640 -0.001 0.000 0.223 118 D C -0.342 175.931 176.300 -0.045 0.000 1.186 118 D CA 0.447 54.392 54.000 -0.092 0.000 0.821 118 D CB -0.813 39.996 40.800 0.015 0.000 1.072 118 D HN 0.215 nan 8.370 nan 0.000 0.518 119 T N -0.314 114.239 114.554 -0.001 0.000 2.791 119 T HA 0.580 4.929 4.350 -0.001 0.000 0.288 119 T C -2.833 171.895 174.700 0.047 0.000 0.999 119 T CA -1.709 60.411 62.100 0.033 0.000 0.952 119 T CB 2.406 71.315 68.868 0.067 0.000 0.938 119 T HN -0.154 nan 8.240 nan 0.000 0.444 120 P HA 0.405 nan 4.420 nan 0.000 0.277 120 P C -2.693 174.563 177.300 -0.074 0.000 1.240 120 P CA -1.805 61.260 63.100 -0.058 0.000 0.798 120 P CB -0.127 31.508 31.700 -0.108 0.000 0.979 121 P HA 0.173 nan 4.420 nan 0.000 0.270 121 P C -2.359 174.624 177.300 -0.528 0.000 1.227 121 P CA -1.129 61.562 63.100 -0.682 0.000 0.788 121 P CB -1.549 29.843 31.700 -0.514 0.000 0.926 122 P HA 0.034 nan 4.420 nan 0.000 0.264 122 P C -0.478 176.646 177.300 -0.293 0.000 1.183 122 P CA 0.567 63.429 63.100 -0.395 0.000 0.763 122 P CB 0.084 31.515 31.700 -0.449 0.000 0.807 123 A N 4.138 126.839 122.820 -0.198 0.000 2.371 123 A HA 0.301 4.620 4.320 -0.001 0.000 0.257 123 A C 0.177 177.680 177.584 -0.135 0.000 1.089 123 A CA -0.515 51.420 52.037 -0.170 0.000 0.794 123 A CB -0.270 18.640 19.000 -0.149 0.000 1.029 123 A HN 0.531 nan 8.150 nan 0.000 0.488 124 L N 1.824 122.977 121.223 -0.117 0.000 2.485 124 L HA 0.069 4.408 4.340 -0.001 0.000 0.275 124 L C 0.603 177.434 176.870 -0.065 0.000 1.207 124 L CA -0.334 54.460 54.840 -0.076 0.000 0.855 124 L CB 0.219 42.241 42.059 -0.061 0.000 1.114 124 L HN 0.656 nan 8.230 nan 0.000 0.485 125 E N 3.581 123.759 120.200 -0.037 0.000 2.413 125 E HA -0.005 4.345 4.350 -0.001 0.000 0.263 125 E C -1.507 175.101 176.600 0.014 0.000 1.015 125 E CA -1.587 54.804 56.400 -0.014 0.000 0.916 125 E CB 0.322 30.019 29.700 -0.005 0.000 0.947 125 E HN 0.347 nan 8.360 nan 0.000 0.440 126 P HA -0.125 nan 4.420 nan 0.000 0.217 126 P C 0.977 178.370 177.300 0.155 0.000 1.148 126 P CA 1.438 64.620 63.100 0.138 0.000 0.828 126 P CB 0.270 32.010 31.700 0.068 0.000 0.783 127 G N -1.491 107.354 108.800 0.076 0.000 3.189 127 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.225 127 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.225 127 G C 0.235 175.167 174.900 0.053 0.000 1.159 127 G CA -0.125 45.015 45.100 0.068 0.000 0.763 127 G HN 0.184 nan 8.290 nan 0.000 0.549 128 D N 1.314 121.738 120.400 0.040 0.000 2.449 128 D HA -0.051 4.588 4.640 -0.001 0.000 0.236 128 D C 1.691 178.013 176.300 0.037 0.000 1.149 128 D CA 0.093 54.110 54.000 0.029 0.000 0.878 128 D CB 1.029 41.837 40.800 0.013 0.000 1.198 128 D HN 0.534 nan 8.370 nan 0.000 0.446 129 E N 2.921 123.144 120.200 0.039 0.000 2.265 129 E HA -0.207 4.143 4.350 -0.001 0.000 0.196 129 E C 1.228 177.857 176.600 0.049 0.000 0.996 129 E CA 0.830 57.257 56.400 0.046 0.000 0.832 129 E CB -0.059 29.669 29.700 0.047 0.000 0.756 129 E HN 0.404 nan 8.360 nan 0.000 0.491 130 R N 0.888 121.416 120.500 0.045 0.000 2.299 130 R HA 0.211 4.550 4.340 -0.001 0.000 0.197 130 R C 0.692 177.005 176.300 0.021 0.000 0.971 130 R CA 0.285 56.415 56.100 0.050 0.000 1.030 130 R CB 0.120 30.455 30.300 0.057 0.000 0.932 130 R HN 0.126 nan 8.270 nan 0.000 0.477 131 A N 2.550 125.355 122.820 -0.024 0.000 2.445 131 A HA 0.146 4.465 4.320 -0.001 0.000 0.242 131 A C -1.449 176.011 177.584 -0.207 0.000 1.075 131 A CA -1.017 50.920 52.037 -0.168 0.000 0.777 131 A CB 0.084 18.994 19.000 -0.151 0.000 1.013 131 A HN 0.042 nan 8.150 nan 0.000 0.493 132 P HA -0.007 nan 4.420 nan 0.000 0.249 132 P C 0.210 177.473 177.300 -0.062 0.000 1.229 132 P CA 0.729 63.727 63.100 -0.171 0.000 0.788 132 P CB 0.017 31.497 31.700 -0.367 0.000 1.072 133 Y N 1.068 121.401 120.300 0.055 0.000 2.314 133 Y HA 0.084 4.633 4.550 -0.001 0.000 0.293 133 Y C 2.606 178.539 175.900 0.055 0.000 1.129 133 Y CA 1.058 59.178 58.100 0.034 0.000 1.201 133 Y CB -1.251 37.202 38.460 -0.010 0.000 0.999 133 Y HN 0.002 nan 8.280 nan 0.000 0.541 134 A N -0.948 121.992 122.820 0.200 0.000 2.345 134 A HA 0.045 4.364 4.320 -0.001 0.000 0.225 134 A C 0.279 177.919 177.584 0.093 0.000 1.243 134 A CA -0.103 52.009 52.037 0.125 0.000 0.875 134 A CB -0.282 18.775 19.000 0.096 0.000 0.929 134 A HN 0.130 nan 8.150 nan 0.000 0.502 135 D N 0.703 121.180 120.400 0.128 0.000 2.312 135 D HA 0.204 4.843 4.640 -0.001 0.000 0.252 135 D C -1.635 174.641 176.300 -0.040 0.000 1.150 135 D CA -1.796 52.242 54.000 0.064 0.000 0.870 135 D CB 1.541 42.448 40.800 0.178 0.000 1.153 135 D HN 0.019 nan 8.370 nan 0.000 0.457 136 P HA -0.090 nan 4.420 nan 0.000 0.221 136 P C 1.093 178.263 177.300 -0.218 0.000 1.145 136 P CA 0.774 63.807 63.100 -0.112 0.000 0.795 136 P CB 0.282 31.928 31.700 -0.091 0.000 0.775 137 R N -1.289 118.955 120.500 -0.427 0.000 2.159 137 R HA -0.135 4.205 4.340 -0.001 0.000 0.237 137 R C 1.159 177.039 176.300 -0.699 0.000 1.131 137 R CA 1.331 57.022 56.100 -0.683 0.000 0.982 137 R CB -0.548 29.055 30.300 -1.161 0.000 0.868 137 R HN 0.345 nan 8.270 nan 0.000 0.453 138 Y N -1.736 118.543 120.300 -0.035 0.000 2.557 138 Y HA 0.397 4.947 4.550 -0.001 0.000 0.247 138 Y C 1.621 177.471 175.900 -0.083 0.000 1.164 138 Y CA -0.506 57.532 58.100 -0.103 0.000 1.218 138 Y CB -0.018 38.385 38.460 -0.095 0.000 1.210 138 Y HN -0.037 nan 8.280 nan 0.000 0.529 139 A N 1.089 123.920 122.820 0.019 0.000 2.084 139 A HA -0.197 4.122 4.320 -0.001 0.000 0.221 139 A C 2.148 179.742 177.584 0.016 0.000 1.161 139 A CA 2.291 54.342 52.037 0.022 0.000 0.653 139 A CB -0.639 18.359 19.000 -0.003 0.000 0.802 139 A HN 0.365 nan 8.150 nan 0.000 0.457 140 K N -0.762 119.645 120.400 0.011 0.000 2.373 140 K HA 0.572 4.891 4.320 -0.001 0.000 0.202 140 K C 0.115 176.717 176.600 0.003 0.000 1.025 140 K CA 0.452 56.749 56.287 0.017 0.000 1.115 140 K CB -0.365 32.156 32.500 0.036 0.000 0.858 140 K HN 0.228 nan 8.250 nan 0.000 0.525 141 V N 3.232 123.113 119.914 -0.056 0.000 2.432 141 V HA 0.247 4.366 4.120 -0.001 0.000 0.275 141 V C -2.457 173.581 176.094 -0.093 0.000 1.043 141 V CA -2.268 59.934 62.300 -0.164 0.000 0.925 141 V CB 1.281 32.790 31.823 -0.524 0.000 0.985 141 V HN 0.248 nan 8.190 nan 0.000 0.466 142 P HA 0.047 nan 4.420 nan 0.000 0.260 142 P C 0.559 177.834 177.300 -0.042 0.000 1.172 142 P CA 0.066 63.149 63.100 -0.028 0.000 0.760 142 P CB 0.428 32.127 31.700 -0.001 0.000 0.773 143 R N 3.442 123.932 120.500 -0.018 0.000 2.154 143 R HA -0.205 4.135 4.340 -0.001 0.000 0.248 143 R C 1.971 178.281 176.300 0.018 0.000 1.155 143 R CA 1.671 57.781 56.100 0.016 0.000 0.979 143 R CB -0.559 29.697 30.300 -0.075 0.000 0.869 143 R HN 0.605 nan 8.270 nan 0.000 0.452 144 E N 0.091 120.279 120.200 -0.019 0.000 2.435 144 E HA -0.166 4.184 4.350 -0.001 0.000 0.195 144 E C 1.069 177.656 176.600 -0.022 0.000 1.029 144 E CA 0.943 57.330 56.400 -0.021 0.000 0.865 144 E CB 0.004 29.691 29.700 -0.023 0.000 0.833 144 E HN 0.447 nan 8.360 nan 0.000 0.510 145 Q N 0.288 120.069 119.800 -0.031 0.000 2.392 145 Q HA 0.249 4.589 4.340 -0.001 0.000 0.203 145 Q C 0.338 176.270 176.000 -0.113 0.000 0.917 145 Q CA -0.139 55.652 55.803 -0.021 0.000 0.939 145 Q CB 0.439 29.201 28.738 0.041 0.000 1.063 145 Q HN 0.264 nan 8.270 nan 0.000 0.516 146 L N 3.646 124.764 121.223 -0.176 0.000 2.360 146 L HA 0.205 4.544 4.340 -0.001 0.000 0.276 146 L C -1.959 174.682 176.870 -0.382 0.000 1.121 146 L CA -1.670 52.975 54.840 -0.324 0.000 0.845 146 L CB 0.140 42.008 42.059 -0.319 0.000 1.143 146 L HN -0.037 nan 8.230 nan 0.000 0.452 147 P HA 0.140 nan 4.420 nan 0.000 0.278 147 P C 0.077 176.763 177.300 -1.022 0.000 1.238 147 P CA -0.357 62.324 63.100 -0.698 0.000 0.794 147 P CB 1.560 32.808 31.700 -0.753 0.000 0.955 148 L N 0.184 120.941 121.223 -0.776 0.000 2.693 148 L HA 0.244 4.583 4.340 -0.001 0.000 0.235 148 L C 1.027 177.497 176.870 -0.666 0.000 1.127 148 L CA 0.482 54.886 54.840 -0.726 0.000 0.914 148 L CB 0.468 42.323 42.059 -0.341 0.000 1.193 148 L HN 0.519 nan 8.230 nan 0.000 0.502 149 T N -0.620 113.543 114.554 -0.652 0.000 2.775 149 T HA 0.374 4.723 4.350 -0.001 0.000 0.320 149 T C -1.848 172.669 174.700 -0.306 0.000 1.597 149 T CA -0.482 61.415 62.100 -0.337 0.000 1.022 149 T CB 1.883 70.619 68.868 -0.219 0.000 1.485 149 T HN 0.074 nan 8.240 nan 0.000 0.494 150 E N 0.651 120.739 120.200 -0.187 0.000 2.366 150 E HA 0.552 4.901 4.350 -0.001 0.000 0.278 150 E C -0.722 175.780 176.600 -0.162 0.000 0.923 150 E CA -1.002 55.299 56.400 -0.166 0.000 0.761 150 E CB 1.834 31.465 29.700 -0.116 0.000 1.231 150 E HN 0.941 nan 8.360 nan 0.000 0.443 151 C N 0.230 119.434 119.300 -0.161 0.000 2.354 151 C HA 0.479 4.939 4.460 -0.001 0.000 0.381 151 C C 1.646 176.510 174.990 -0.210 0.000 1.240 151 C CA -0.810 58.103 59.018 -0.174 0.000 2.089 151 C CB -0.019 27.616 27.740 -0.175 0.000 2.234 151 C HN 0.951 nan 8.230 nan 0.000 0.544 152 L N 1.195 122.283 121.223 -0.226 0.000 2.191 152 L HA -0.057 4.283 4.340 -0.001 0.000 0.212 152 L C 2.613 179.286 176.870 -0.329 0.000 1.103 152 L CA 1.944 56.675 54.840 -0.183 0.000 0.769 152 L CB -0.977 41.070 42.059 -0.020 0.000 0.908 152 L HN 0.939 nan 8.230 nan 0.000 0.438 153 K N -0.610 119.339 120.400 -0.753 0.000 2.063 153 K HA -0.211 4.109 4.320 -0.001 0.000 0.208 153 K C 1.681 178.119 176.600 -0.270 0.000 1.048 153 K CA 1.856 57.691 56.287 -0.752 0.000 0.928 153 K CB -0.184 31.776 32.500 -0.900 0.000 0.713 153 K HN 0.399 nan 8.250 nan 0.000 0.442 154 D N 0.105 120.375 120.400 -0.216 0.000 2.104 154 D HA -0.140 4.499 4.640 -0.001 0.000 0.194 154 D C 1.857 178.120 176.300 -0.062 0.000 0.994 154 D CA 1.772 55.705 54.000 -0.112 0.000 0.830 154 D CB -0.517 40.217 40.800 -0.109 0.000 0.959 154 D HN 0.322 nan 8.370 nan 0.000 0.452 155 T N 1.048 115.564 114.554 -0.063 0.000 2.746 155 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 155 T C 2.341 177.022 174.700 -0.031 0.000 1.039 155 T CA 0.769 62.860 62.100 -0.015 0.000 1.142 155 T CB -0.457 68.406 68.868 -0.008 0.000 0.866 155 T HN -0.022 nan 8.240 nan 0.000 0.444 156 V N 1.899 121.795 119.914 -0.030 0.000 2.282 156 V HA -0.232 3.888 4.120 -0.001 0.000 0.249 156 V C 2.938 179.000 176.094 -0.054 0.000 1.057 156 V CA 1.826 64.115 62.300 -0.019 0.000 1.032 156 V CB -1.277 30.585 31.823 0.066 0.000 0.645 156 V HN 0.568 nan 8.190 nan 0.000 0.447 157 A N 0.924 123.718 122.820 -0.042 0.000 1.933 157 A HA -0.246 4.073 4.320 -0.001 0.000 0.218 157 A C 2.342 179.893 177.584 -0.055 0.000 1.175 157 A CA 2.108 54.119 52.037 -0.043 0.000 0.628 157 A CB -0.480 18.505 19.000 -0.024 0.000 0.814 157 A HN 0.731 nan 8.150 nan 0.000 0.444 158 R N -1.089 119.379 120.500 -0.053 0.000 2.210 158 R HA 0.144 4.484 4.340 -0.001 0.000 0.203 158 R C 1.353 177.528 176.300 -0.208 0.000 1.010 158 R CA 1.078 57.118 56.100 -0.100 0.000 1.008 158 R CB -0.501 29.784 30.300 -0.026 0.000 0.923 158 R HN 0.154 nan 8.270 nan 0.000 0.469 159 V N 1.725 121.544 119.914 -0.159 0.000 2.358 159 V HA -0.160 3.959 4.120 -0.001 0.000 0.246 159 V C 2.391 178.388 176.094 -0.163 0.000 1.047 159 V CA 1.434 63.633 62.300 -0.168 0.000 1.035 159 V CB -0.397 31.351 31.823 -0.124 0.000 0.658 159 V HN 0.297 nan 8.190 nan 0.000 0.452 160 L N -0.255 120.862 121.223 -0.176 0.000 2.083 160 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 160 L C -0.089 176.705 176.870 -0.127 0.000 1.083 160 L CA 1.717 56.426 54.840 -0.218 0.000 0.752 160 L CB -1.546 40.331 42.059 -0.302 0.000 0.899 160 L HN 0.384 nan 8.230 nan 0.000 0.433 161 P HA -0.154 nan 4.420 nan 0.000 0.221 161 P C 1.674 178.916 177.300 -0.097 0.000 1.150 161 P CA 0.855 63.902 63.100 -0.087 0.000 0.800 161 P CB 0.131 31.788 31.700 -0.072 0.000 0.787 162 L N -1.022 120.125 121.223 -0.127 0.000 2.046 162 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 162 L C 2.152 178.926 176.870 -0.160 0.000 1.077 162 L CA 1.698 56.452 54.840 -0.143 0.000 0.747 162 L CB -1.273 40.682 42.059 -0.173 0.000 0.896 162 L HN 0.085 nan 8.230 nan 0.000 0.432 163 W N 0.375 121.512 121.300 -0.272 0.000 2.353 163 W HA -0.246 4.413 4.660 -0.001 0.000 0.319 163 W C 2.130 178.525 176.519 -0.207 0.000 1.207 163 W CA 1.736 58.920 57.345 -0.268 0.000 1.291 163 W CB -0.392 28.907 29.460 -0.268 0.000 1.159 163 W HN 0.285 nan 8.180 nan 0.000 0.478 164 N N 0.676 119.315 118.700 -0.102 0.000 2.166 164 N HA -0.175 4.564 4.740 -0.001 0.000 0.186 164 N C 1.485 176.875 175.510 -0.200 0.000 1.019 164 N CA 1.998 54.961 53.050 -0.144 0.000 0.856 164 N CB -0.598 37.871 38.487 -0.029 0.000 0.993 164 N HN 0.467 nan 8.380 nan 0.000 0.426 165 E N -0.918 119.182 120.200 -0.167 0.000 2.340 165 E HA 0.088 4.437 4.350 -0.001 0.000 0.194 165 E C 1.283 177.796 176.600 -0.146 0.000 0.996 165 E CA 0.296 56.621 56.400 -0.125 0.000 0.869 165 E CB 0.424 30.081 29.700 -0.071 0.000 0.835 165 E HN 0.128 nan 8.360 nan 0.000 0.493 166 S N -0.575 114.995 115.700 -0.216 0.000 3.472 166 S HA 0.121 4.591 4.470 -0.001 0.000 0.247 166 S C 1.673 176.089 174.600 -0.307 0.000 1.084 166 S CA -0.274 57.829 58.200 -0.163 0.000 0.795 166 S CB -0.136 63.045 63.200 -0.031 0.000 0.892 166 S HN 0.064 nan 8.310 nan 0.000 0.513 167 I N 2.698 122.906 120.570 -0.604 0.000 2.202 167 I HA -0.001 4.169 4.170 -0.001 0.000 0.242 167 I C 2.851 178.433 176.117 -0.892 0.000 1.091 167 I CA 1.273 62.071 61.300 -0.838 0.000 1.368 167 I CB -0.473 36.967 38.000 -0.933 0.000 1.058 167 I HN 0.425 nan 8.210 nan 0.000 0.410 168 A N 1.320 123.386 122.820 -1.257 0.000 1.902 168 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 168 A C 0.087 177.332 177.584 -0.565 0.000 1.181 168 A CA 1.747 53.110 52.037 -1.123 0.000 0.623 168 A CB -1.892 16.451 19.000 -1.094 0.000 0.818 168 A HN 0.268 nan 8.150 nan 0.000 0.443 169 P HA -0.085 nan 4.420 nan 0.000 0.217 169 P C 1.767 178.946 177.300 -0.201 0.000 1.150 169 P CA 1.810 64.766 63.100 -0.240 0.000 0.832 169 P CB -0.090 31.507 31.700 -0.172 0.000 0.787 170 A N -0.482 122.222 122.820 -0.193 0.000 1.877 170 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 170 A C 2.326 179.824 177.584 -0.143 0.000 1.186 170 A CA 1.961 53.938 52.037 -0.100 0.000 0.620 170 A CB -1.772 17.238 19.000 0.017 0.000 0.822 170 A HN 0.007 nan 8.150 nan 0.000 0.443 171 V N 0.252 120.011 119.914 -0.258 0.000 2.287 171 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 171 V C 2.435 178.218 176.094 -0.518 0.000 1.053 171 V CA 2.501 64.598 62.300 -0.338 0.000 1.027 171 V CB -0.741 30.841 31.823 -0.401 0.000 0.646 171 V HN 0.564 nan 8.190 nan 0.000 0.447 172 K N 0.287 120.415 120.400 -0.452 0.000 2.211 172 K HA 0.004 4.323 4.320 -0.001 0.000 0.203 172 K C 2.042 178.595 176.600 -0.079 0.000 1.050 172 K CA 1.180 57.279 56.287 -0.314 0.000 0.945 172 K CB -0.333 32.056 32.500 -0.185 0.000 0.732 172 K HN 0.474 nan 8.250 nan 0.000 0.451 173 A N 0.672 123.449 122.820 -0.072 0.000 2.248 173 A HA 0.083 4.402 4.320 -0.001 0.000 0.210 173 A C 1.425 179.038 177.584 0.048 0.000 1.174 173 A CA 0.998 53.034 52.037 -0.002 0.000 0.750 173 A CB -0.630 18.363 19.000 -0.012 0.000 0.780 173 A HN 0.439 nan 8.150 nan 0.000 0.478 174 G N -0.903 107.943 108.800 0.077 0.000 2.143 174 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.249 174 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.249 174 G C 0.009 174.978 174.900 0.115 0.000 0.981 174 G CA 0.289 45.482 45.100 0.155 0.000 0.665 174 G HN 0.426 nan 8.290 nan 0.000 0.528 175 K N 0.762 121.204 120.400 0.070 0.000 2.298 175 K HA 0.301 4.620 4.320 -0.001 0.000 0.280 175 K C 0.645 177.323 176.600 0.129 0.000 1.032 175 K CA -0.147 56.193 56.287 0.088 0.000 0.958 175 K CB 0.782 33.323 32.500 0.068 0.000 0.978 175 K HN 0.537 nan 8.250 nan 0.000 0.472 176 Q N 1.711 121.613 119.800 0.170 0.000 2.369 176 Q HA 0.197 4.536 4.340 -0.001 0.000 0.247 176 Q C -0.416 175.817 176.000 0.387 0.000 1.083 176 Q CA -0.339 55.614 55.803 0.250 0.000 0.905 176 Q CB 0.757 29.599 28.738 0.174 0.000 1.305 176 Q HN 0.202 nan 8.270 nan 0.000 0.465 177 V N 3.973 124.097 119.914 0.350 0.000 2.472 177 V HA 0.326 4.445 4.120 -0.001 0.000 0.290 177 V C -0.428 175.751 176.094 0.143 0.000 1.037 177 V CA -0.799 61.657 62.300 0.259 0.000 0.908 177 V CB 1.392 33.333 31.823 0.196 0.000 0.985 177 V HN 0.535 nan 8.190 nan 0.000 0.454 178 L N 6.501 127.584 121.223 -0.233 0.000 2.322 178 L HA 0.669 5.008 4.340 -0.001 0.000 0.281 178 L C -0.634 176.124 176.870 -0.185 0.000 1.014 178 L CA 0.058 54.568 54.840 -0.550 0.000 0.815 178 L CB 1.392 42.689 42.059 -1.271 0.000 1.247 178 L HN 0.544 nan 8.230 nan 0.000 0.421 179 I N 5.140 125.646 120.570 -0.106 0.000 2.382 179 I HA 0.588 4.757 4.170 -0.001 0.000 0.286 179 I C -0.268 175.804 176.117 -0.074 0.000 1.002 179 I CA -0.573 60.709 61.300 -0.030 0.000 1.135 179 I CB 1.775 39.779 38.000 0.007 0.000 1.288 179 I HN 0.776 nan 8.210 nan 0.000 0.448 180 A N 5.549 128.321 122.820 -0.080 0.000 2.277 180 A HA 0.910 5.229 4.320 -0.001 0.000 0.318 180 A C -0.095 177.427 177.584 -0.103 0.000 1.339 180 A CA -0.057 51.926 52.037 -0.090 0.000 0.875 180 A CB 0.717 19.660 19.000 -0.094 0.000 1.158 180 A HN 0.872 nan 8.150 nan 0.000 0.514 181 A N 2.450 125.199 122.820 -0.118 0.000 4.834 181 A HA 0.856 5.176 4.320 -0.001 0.000 0.203 181 A C -0.612 176.823 177.584 -0.249 0.000 0.816 181 A CA -0.470 51.458 52.037 -0.181 0.000 0.730 181 A CB 0.694 19.695 19.000 0.001 0.000 1.852 181 A HN 0.792 nan 8.150 nan 0.000 0.922 182 H N -1.385 117.722 119.070 0.061 0.000 2.834 182 H HA 0.437 4.993 4.556 -0.001 0.000 0.369 182 H C 1.359 176.683 175.328 -0.006 0.000 1.174 182 H CA -0.176 55.910 56.048 0.063 0.000 1.165 182 H CB 1.630 31.471 29.762 0.132 0.000 1.820 182 H HN 0.851 nan 8.280 nan 0.000 0.558 183 G N 1.028 109.891 108.800 0.105 0.000 2.631 183 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.219 183 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.219 183 G C 0.974 175.918 174.900 0.073 0.000 1.214 183 G CA 1.430 46.565 45.100 0.058 0.000 0.785 183 G HN 0.655 nan 8.290 nan 0.000 0.596 184 N N 0.342 119.094 118.700 0.087 0.000 2.354 184 N HA -0.010 4.730 4.740 -0.001 0.000 0.179 184 N C 2.442 177.980 175.510 0.047 0.000 1.021 184 N CA 1.051 54.135 53.050 0.056 0.000 0.887 184 N CB 0.041 38.544 38.487 0.026 0.000 0.974 184 N HN 0.461 nan 8.380 nan 0.000 0.437 185 S N 0.824 116.565 115.700 0.069 0.000 2.406 185 S HA 0.010 4.480 4.470 -0.001 0.000 0.228 185 S C 1.848 176.453 174.600 0.008 0.000 1.020 185 S CA 0.532 58.756 58.200 0.041 0.000 0.965 185 S CB -0.454 62.788 63.200 0.070 0.000 0.798 185 S HN 0.203 nan 8.310 nan 0.000 0.488 186 L N 0.715 121.950 121.223 0.020 0.000 2.109 186 L HA 0.063 4.402 4.340 -0.001 0.000 0.207 186 L C 3.077 179.924 176.870 -0.039 0.000 1.086 186 L CA 1.073 55.900 54.840 -0.022 0.000 0.760 186 L CB -0.386 41.668 42.059 -0.008 0.000 0.910 186 L HN 0.247 nan 8.230 nan 0.000 0.437 187 R N -0.070 120.429 120.500 -0.002 0.000 2.096 187 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 187 R C 2.424 178.718 176.300 -0.010 0.000 1.127 187 R CA 1.294 57.395 56.100 0.002 0.000 0.968 187 R CB -0.404 29.918 30.300 0.037 0.000 0.861 187 R HN 0.356 nan 8.270 nan 0.000 0.440 188 A N 0.992 123.809 122.820 -0.005 0.000 1.855 188 A HA -0.146 4.173 4.320 -0.001 0.000 0.215 188 A C 2.042 179.591 177.584 -0.059 0.000 1.191 188 A CA 1.032 53.067 52.037 -0.003 0.000 0.613 188 A CB -0.501 18.494 19.000 -0.008 0.000 0.829 188 A HN 0.242 nan 8.150 nan 0.000 0.442 189 L N 0.002 121.157 121.223 -0.114 0.000 2.046 189 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 189 L C 2.204 178.906 176.870 -0.279 0.000 1.077 189 L CA 1.684 56.398 54.840 -0.210 0.000 0.747 189 L CB -0.444 41.475 42.059 -0.233 0.000 0.896 189 L HN 0.427 nan 8.230 nan 0.000 0.432 190 I N -0.457 119.957 120.570 -0.261 0.000 2.286 190 I HA -0.331 3.838 4.170 -0.001 0.000 0.248 190 I C 2.559 178.549 176.117 -0.211 0.000 1.115 190 I CA 1.455 62.569 61.300 -0.311 0.000 1.392 190 I CB -0.429 37.447 38.000 -0.206 0.000 1.065 190 I HN 0.323 nan 8.210 nan 0.000 0.418 191 K N 0.434 120.763 120.400 -0.118 0.000 2.044 191 K HA -0.291 4.028 4.320 -0.001 0.000 0.210 191 K C 2.359 178.904 176.600 -0.091 0.000 1.049 191 K CA 1.994 58.233 56.287 -0.080 0.000 0.927 191 K CB -0.317 32.170 32.500 -0.022 0.000 0.713 191 K HN 0.239 nan 8.250 nan 0.000 0.443 192 Y N 1.390 121.558 120.300 -0.220 0.000 2.109 192 Y HA -0.184 4.365 4.550 -0.001 0.000 0.285 192 Y C 1.829 177.548 175.900 -0.302 0.000 1.131 192 Y CA 1.637 59.585 58.100 -0.252 0.000 1.121 192 Y CB -0.382 37.886 38.460 -0.320 0.000 0.987 192 Y HN -0.005 nan 8.280 nan 0.000 0.495 193 L N -0.164 120.770 121.223 -0.481 0.000 2.012 193 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 193 L C 1.612 178.265 176.870 -0.362 0.000 1.073 193 L CA 1.815 56.319 54.840 -0.560 0.000 0.748 193 L CB -0.595 41.063 42.059 -0.667 0.000 0.891 193 L HN 0.160 nan 8.230 nan 0.000 0.431 194 D N 0.034 120.284 120.400 -0.251 0.000 2.328 194 D HA 0.079 4.718 4.640 -0.001 0.000 0.226 194 D C 1.308 177.530 176.300 -0.130 0.000 1.066 194 D CA 0.792 54.723 54.000 -0.116 0.000 0.861 194 D CB 0.110 40.886 40.800 -0.040 0.000 0.912 194 D HN 0.370 nan 8.370 nan 0.000 0.521 195 G N 1.684 110.364 108.800 -0.200 0.000 2.390 195 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.299 195 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.299 195 G C 0.390 175.226 174.900 -0.106 0.000 1.002 195 G CA -0.006 44.999 45.100 -0.159 0.000 0.979 195 G HN 0.377 nan 8.290 nan 0.000 0.513 196 I N 1.127 121.635 120.570 -0.103 0.000 2.575 196 I HA 0.230 4.399 4.170 -0.001 0.000 0.285 196 I C 1.492 177.539 176.117 -0.117 0.000 1.085 196 I CA 0.007 61.253 61.300 -0.090 0.000 1.403 196 I CB 1.034 38.986 38.000 -0.080 0.000 1.409 196 I HN 0.437 nan 8.210 nan 0.000 0.557 197 S N 3.135 118.767 115.700 -0.115 0.000 2.589 197 S HA 0.051 4.520 4.470 -0.001 0.000 0.265 197 S C 0.627 175.070 174.600 -0.260 0.000 1.342 197 S CA -0.663 57.447 58.200 -0.150 0.000 1.005 197 S CB 0.988 64.124 63.200 -0.107 0.000 0.909 197 S HN 0.573 nan 8.310 nan 0.000 0.555 198 D N 1.565 121.749 120.400 -0.361 0.000 2.149 198 D HA -0.067 4.572 4.640 -0.001 0.000 0.198 198 D C 2.105 178.189 176.300 -0.360 0.000 0.990 198 D CA 1.880 55.489 54.000 -0.651 0.000 0.839 198 D CB -0.773 39.696 40.800 -0.551 0.000 0.948 198 D HN 0.699 nan 8.370 nan 0.000 0.460 199 A N 0.733 123.444 122.820 -0.182 0.000 1.897 199 A HA -0.127 4.192 4.320 -0.001 0.000 0.215 199 A C 1.752 179.292 177.584 -0.074 0.000 1.181 199 A CA 1.308 53.290 52.037 -0.091 0.000 0.620 199 A CB -0.196 18.772 19.000 -0.053 0.000 0.821 199 A HN -0.004 nan 8.150 nan 0.000 0.443 200 D N -0.535 119.814 120.400 -0.086 0.000 2.269 200 D HA -0.058 4.581 4.640 -0.001 0.000 0.208 200 D C 1.577 177.849 176.300 -0.047 0.000 0.963 200 D CA 0.620 54.589 54.000 -0.052 0.000 0.864 200 D CB -0.136 40.636 40.800 -0.046 0.000 0.936 200 D HN 0.388 nan 8.370 nan 0.000 0.505 201 I N 0.450 120.969 120.570 -0.084 0.000 2.546 201 I HA -0.176 3.994 4.170 -0.001 0.000 0.255 201 I C 1.986 178.109 176.117 0.010 0.000 1.163 201 I CA 0.650 61.922 61.300 -0.046 0.000 1.457 201 I CB 0.051 38.006 38.000 -0.076 0.000 1.092 201 I HN -0.224 nan 8.210 nan 0.000 0.434 202 V N 0.755 120.678 119.914 0.015 0.000 2.469 202 V HA -0.219 3.901 4.120 -0.001 0.000 0.251 202 V C 2.369 178.495 176.094 0.054 0.000 1.064 202 V CA 1.940 64.274 62.300 0.057 0.000 1.066 202 V CB -1.541 30.314 31.823 0.055 0.000 0.667 202 V HN 0.601 nan 8.190 nan 0.000 0.461 203 G N -0.707 108.116 108.800 0.038 0.000 2.880 203 G HA2 0.051 4.010 3.960 -0.001 0.000 0.209 203 G HA3 0.051 4.010 3.960 -0.001 0.000 0.209 203 G C 0.488 175.417 174.900 0.048 0.000 1.157 203 G CA -0.181 44.944 45.100 0.042 0.000 0.779 203 G HN 0.416 nan 8.290 nan 0.000 0.539 204 L N 1.313 122.565 121.223 0.048 0.000 2.361 204 L HA 0.452 4.791 4.340 -0.001 0.000 0.278 204 L C -0.791 176.118 176.870 0.066 0.000 1.113 204 L CA -0.603 54.271 54.840 0.057 0.000 0.849 204 L CB 0.464 42.551 42.059 0.046 0.000 1.155 204 L HN 0.006 nan 8.230 nan 0.000 0.452 205 N N 4.982 123.726 118.700 0.073 0.000 2.269 205 N HA 0.624 5.363 4.740 -0.001 0.000 0.304 205 N C -1.295 174.266 175.510 0.085 0.000 1.072 205 N CA -0.523 52.569 53.050 0.070 0.000 0.802 205 N CB 1.884 40.404 38.487 0.056 0.000 1.348 205 N HN 0.495 nan 8.380 nan 0.000 0.484 206 I N 2.206 122.822 120.570 0.076 0.000 2.378 206 I HA 0.408 4.577 4.170 -0.001 0.000 0.291 206 I C -2.027 174.105 176.117 0.024 0.000 0.992 206 I CA -2.061 59.300 61.300 0.102 0.000 1.154 206 I CB 1.646 39.718 38.000 0.120 0.000 1.315 206 I HN 0.300 nan 8.210 nan 0.000 0.448 207 P HA 0.106 nan 4.420 nan 0.000 0.272 207 P C -0.989 176.276 177.300 -0.059 0.000 1.223 207 P CA -0.404 62.643 63.100 -0.089 0.000 0.784 207 P CB 0.569 32.142 31.700 -0.211 0.000 0.923 208 N N 0.444 119.108 118.700 -0.060 0.000 2.513 208 N HA 0.296 5.036 4.740 -0.001 0.000 0.268 208 N C 1.478 176.967 175.510 -0.036 0.000 1.180 208 N CA 1.085 54.100 53.050 -0.058 0.000 0.948 208 N CB -0.366 38.093 38.487 -0.047 0.000 1.083 208 N HN 0.759 nan 8.380 nan 0.000 0.455 209 G N 0.004 108.792 108.800 -0.019 0.000 2.168 209 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.257 209 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.257 209 G C -0.417 174.490 174.900 0.012 0.000 0.997 209 G CA 0.364 45.464 45.100 -0.000 0.000 0.708 209 G HN 0.458 nan 8.290 nan 0.000 0.520 210 V N 1.130 121.060 119.914 0.026 0.000 2.378 210 V HA 0.435 4.554 4.120 -0.001 0.000 0.288 210 V C -1.903 174.292 176.094 0.168 0.000 1.016 210 V CA -1.935 60.403 62.300 0.064 0.000 0.840 210 V CB 1.892 33.693 31.823 -0.036 0.000 0.994 210 V HN 0.077 nan 8.190 nan 0.000 0.431 211 P HA 0.111 nan 4.420 nan 0.000 0.263 211 P C -0.735 176.646 177.300 0.135 0.000 1.195 211 P CA -0.105 63.048 63.100 0.089 0.000 0.762 211 P CB 0.480 32.183 31.700 0.004 0.000 0.799 212 L N 6.291 127.551 121.223 0.062 0.000 2.280 212 L HA 0.365 4.705 4.340 -0.001 0.000 0.287 212 L C -0.973 175.826 176.870 -0.117 0.000 1.023 212 L CA -0.410 54.354 54.840 -0.126 0.000 0.819 212 L CB 1.265 43.233 42.059 -0.152 0.000 1.212 212 L HN 0.039 nan 8.230 nan 0.000 0.420 213 V N 6.303 126.036 119.914 -0.301 0.000 2.370 213 V HA 0.357 4.476 4.120 -0.001 0.000 0.279 213 V C -0.661 175.174 176.094 -0.430 0.000 1.029 213 V CA -0.493 61.614 62.300 -0.321 0.000 0.870 213 V CB 0.932 32.465 31.823 -0.485 0.000 0.984 213 V HN 0.583 nan 8.190 nan 0.000 0.451 214 Y N 2.575 122.771 120.300 -0.174 0.000 2.341 214 Y HA 0.422 4.971 4.550 -0.001 0.000 0.337 214 Y C 0.668 176.570 175.900 0.004 0.000 1.014 214 Y CA -0.436 57.612 58.100 -0.086 0.000 1.111 214 Y CB 1.568 39.998 38.460 -0.049 0.000 1.194 214 Y HN 0.607 nan 8.280 nan 0.000 0.462 215 E N 5.043 125.304 120.200 0.101 0.000 2.134 215 E HA 0.436 4.785 4.350 -0.001 0.000 0.278 215 E C -1.197 175.528 176.600 0.207 0.000 0.959 215 E CA -0.436 56.067 56.400 0.171 0.000 0.783 215 E CB 1.269 31.064 29.700 0.158 0.000 1.095 215 E HN 0.485 nan 8.360 nan 0.000 0.399 216 L N 2.796 124.172 121.223 0.254 0.000 2.334 216 L HA 0.384 4.723 4.340 -0.001 0.000 0.273 216 L C 0.176 177.196 176.870 0.251 0.000 1.013 216 L CA -1.132 53.868 54.840 0.267 0.000 0.816 216 L CB 1.234 43.489 42.059 0.326 0.000 1.278 216 L HN 0.570 nan 8.230 nan 0.000 0.431 217 D N 0.433 120.944 120.400 0.186 0.000 2.511 217 D HA 0.024 4.664 4.640 -0.001 0.000 0.276 217 D C 0.919 177.306 176.300 0.146 0.000 1.220 217 D CA -0.456 53.608 54.000 0.107 0.000 1.077 217 D CB 0.354 41.187 40.800 0.055 0.000 1.126 217 D HN 0.595 nan 8.370 nan 0.000 0.583 218 E N -0.256 119.933 120.200 -0.018 0.000 2.265 218 E HA -0.189 4.160 4.350 -0.001 0.000 0.196 218 E C 1.174 177.854 176.600 0.132 0.000 0.996 218 E CA 1.530 57.951 56.400 0.035 0.000 0.832 218 E CB -0.697 28.874 29.700 -0.214 0.000 0.756 218 E HN 0.397 nan 8.360 nan 0.000 0.491 219 S N 0.514 116.267 115.700 0.088 0.000 2.572 219 S HA 0.267 4.737 4.470 -0.001 0.000 0.228 219 S C 1.069 175.741 174.600 0.120 0.000 0.963 219 S CA -0.090 58.160 58.200 0.083 0.000 0.939 219 S CB -0.505 62.723 63.200 0.046 0.000 0.804 219 S HN 0.349 nan 8.310 nan 0.000 0.480 220 L N 0.072 121.401 121.223 0.176 0.000 4.089 220 L HA -0.148 4.192 4.340 -0.001 0.000 0.408 220 L C -0.433 176.534 176.870 0.161 0.000 1.184 220 L CA 0.488 55.456 54.840 0.213 0.000 0.947 220 L CB -2.876 39.336 42.059 0.256 0.000 2.066 220 L HN 0.381 nan 8.230 nan 0.000 0.851 221 T N 0.810 115.429 114.554 0.109 0.000 2.806 221 T HA 0.426 4.776 4.350 -0.001 0.000 0.290 221 T C -2.142 172.613 174.700 0.093 0.000 0.966 221 T CA -1.069 61.063 62.100 0.054 0.000 1.060 221 T CB 1.488 70.375 68.868 0.031 0.000 0.927 221 T HN -0.079 nan 8.240 nan 0.000 0.485 222 P HA 0.240 nan 4.420 nan 0.000 0.268 222 P C 0.304 177.679 177.300 0.126 0.000 1.204 222 P CA -0.069 63.136 63.100 0.174 0.000 0.768 222 P CB 0.558 32.418 31.700 0.267 0.000 0.842 223 I N 2.726 123.370 120.570 0.123 0.000 2.429 223 I HA 0.054 4.223 4.170 -0.001 0.000 0.247 223 I C 1.200 177.358 176.117 0.067 0.000 1.099 223 I CA 0.988 62.341 61.300 0.088 0.000 1.422 223 I CB -0.017 38.038 38.000 0.093 0.000 1.112 223 I HN 0.432 nan 8.210 nan 0.000 0.430 224 R N 0.305 120.839 120.500 0.057 0.000 2.728 224 R HA 0.434 4.773 4.340 -0.001 0.000 0.274 224 R C -1.257 174.956 176.300 -0.145 0.000 1.030 224 R CA -0.863 55.225 56.100 -0.019 0.000 0.876 224 R CB 1.099 31.414 30.300 0.025 0.000 1.259 224 R HN 0.080 nan 8.270 nan 0.000 0.468 225 H N -0.857 118.001 119.070 -0.354 0.000 3.016 225 H HA 0.590 5.145 4.556 -0.001 0.000 0.362 225 H C -1.563 173.533 175.328 -0.386 0.000 1.233 225 H CA -0.899 54.707 56.048 -0.736 0.000 1.124 225 H CB 2.060 30.887 29.762 -1.559 0.000 1.850 225 H HN 0.792 nan 8.280 nan 0.000 0.549 226 Y N -1.194 118.919 120.300 -0.312 0.000 2.565 226 Y HA 0.456 5.005 4.550 -0.001 0.000 0.330 226 Y C -1.922 173.852 175.900 -0.210 0.000 1.150 226 Y CA -1.453 56.508 58.100 -0.231 0.000 1.055 226 Y CB 0.386 38.776 38.460 -0.116 0.000 1.337 226 Y HN 0.462 nan 8.280 nan 0.000 0.457 227 Y N 2.241 122.636 120.300 0.159 0.000 2.336 227 Y HA 0.420 4.969 4.550 -0.001 0.000 0.331 227 Y C 0.346 176.348 175.900 0.170 0.000 1.211 227 Y CA -0.474 57.694 58.100 0.113 0.000 1.346 227 Y CB 0.724 39.231 38.460 0.078 0.000 1.271 227 Y HN 0.546 nan 8.280 nan 0.000 0.538 228 L N 2.464 123.854 121.223 0.278 0.000 2.312 228 L HA 0.637 4.976 4.340 -0.001 0.000 0.281 228 L C 0.594 177.551 176.870 0.145 0.000 1.070 228 L CA 0.030 54.983 54.840 0.189 0.000 0.805 228 L CB 0.776 42.876 42.059 0.068 0.000 1.174 228 L HN 0.943 nan 8.230 nan 0.000 0.434 229 G N 2.562 111.429 108.800 0.112 0.000 2.343 229 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.562 229 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.562 229 G C -1.811 173.123 174.900 0.056 0.000 1.269 229 G CA -0.400 44.743 45.100 0.072 0.000 1.011 229 G HN 0.660 nan 8.290 nan 0.000 0.498 230 D N 0.000 120.420 120.400 0.034 0.000 6.856 230 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 230 D CA 0.000 54.014 54.000 0.023 0.000 0.868 230 D CB 0.000 40.812 40.800 0.020 0.000 0.688 230 D HN 0.000 nan 8.370 nan 0.000 0.683