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 1jqp_1_A DATA FIRST_RESID 1 DATA SEQUENCE DTPANcTYPD LLGTWVFQVG PRHPRSHINc SVMEPTEEKV VIHLKKLDTA DATA SEQUENCE YDEVGNSGYF TLIYNQGFEI VLNDYKWFAF FKYEVKGSRA ISYcHETMTG DATA SEQUENCE WVHDVLGRNW AcFVGKKMXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXLSLPESW DWRNVRGINF VSPVRNQESc GSCYSFASLG MLEARIRILT DATA SEQUENCE NNSQTPILSP QEVVScSPYA QGcDGGFPYL IAGKYAQDFG VVEENcFPYT DATA SEQUENCE ATDAPcKPKE NcLRYYSSEY YYVGGFYGGC NEALMKLELV KHGPMAVAFE DATA SEQUENCE VHDDFLHYHS GIYHHXXXXX PFNPFELTNH AVLLVGYGKD PVTGLDYWIV DATA SEQUENCE KNSWGSQWGE SGYFRIRRGT DECAIESIAM AAIPIPKL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.235 176.300 -0.109 0.000 2.045 1 D CA 0.000 54.015 54.000 0.026 0.000 0.868 1 D CB 0.000 40.885 40.800 0.142 0.000 0.688 2 T N -2.775 111.675 114.554 -0.175 0.000 2.927 2 T HA 0.635 4.985 4.350 -0.000 0.000 0.281 2 T C -1.945 172.535 174.700 -0.366 0.000 0.998 2 T CA -1.586 60.267 62.100 -0.411 0.000 1.019 2 T CB 1.789 70.323 68.868 -0.556 0.000 1.061 2 T HN 0.134 nan 8.240 nan 0.000 0.518 3 P HA 0.218 nan 4.420 nan 0.000 0.249 3 P C 0.361 177.528 177.300 -0.222 0.000 1.241 3 P CA -0.122 62.792 63.100 -0.310 0.000 0.781 3 P CB -0.502 31.047 31.700 -0.252 0.000 1.088 4 A N 1.130 123.806 122.820 -0.240 0.000 2.386 4 A HA 0.343 4.662 4.320 -0.000 0.000 0.248 4 A C 0.319 177.899 177.584 -0.008 0.000 1.082 4 A CA -0.078 51.948 52.037 -0.018 0.000 0.789 4 A CB -0.190 18.919 19.000 0.182 0.000 1.025 4 A HN 0.094 nan 8.150 nan 0.000 0.490 5 N N 0.455 119.115 118.700 -0.066 0.000 2.707 5 N HA 0.314 5.054 4.740 -0.000 0.000 0.249 5 N C -1.529 173.826 175.510 -0.258 0.000 1.299 5 N CA -0.222 52.730 53.050 -0.164 0.000 0.769 5 N CB 0.429 38.798 38.487 -0.197 0.000 1.236 5 N HN 0.555 nan 8.380 nan 0.000 0.524 6 c N 0.518 118.946 118.600 -0.286 0.000 2.401 6 c HA 0.855 5.425 4.570 -0.000 0.000 0.356 6 c C 0.717 174.618 174.090 -0.314 0.000 1.192 6 c CA -0.508 55.547 56.329 -0.457 0.000 2.028 6 c CB 1.174 43.002 42.510 -1.136 0.000 2.344 6 c HN 0.709 nan 8.230 nan 0.000 0.525 7 T N -1.663 112.746 114.554 -0.242 0.000 2.942 7 T HA 0.346 4.696 4.350 -0.000 0.000 0.289 7 T C 0.547 175.306 174.700 0.098 0.000 1.044 7 T CA -0.391 61.674 62.100 -0.058 0.000 1.023 7 T CB 0.719 69.543 68.868 -0.072 0.000 1.123 7 T HN 0.661 nan 8.240 nan 0.000 0.512 8 Y N 2.301 122.643 120.300 0.070 0.000 2.081 8 Y HA -0.003 4.547 4.550 -0.000 0.000 0.280 8 Y C -1.032 174.953 175.900 0.142 0.000 1.163 8 Y CA 1.922 60.115 58.100 0.155 0.000 1.135 8 Y CB -1.539 36.977 38.460 0.093 0.000 0.970 8 Y HN 0.528 nan 8.280 nan 0.000 0.498 9 P HA -0.166 nan 4.420 nan 0.000 0.217 9 P C 1.048 178.379 177.300 0.052 0.000 1.148 9 P CA 2.255 65.437 63.100 0.136 0.000 0.828 9 P CB -0.066 31.708 31.700 0.123 0.000 0.783 10 D N -0.996 119.440 120.400 0.061 0.000 2.178 10 D HA -0.106 4.534 4.640 -0.000 0.000 0.201 10 D C 2.021 178.417 176.300 0.160 0.000 0.980 10 D CA 0.844 54.915 54.000 0.118 0.000 0.842 10 D CB -0.538 40.282 40.800 0.034 0.000 0.948 10 D HN 0.206 nan 8.370 nan 0.000 0.472 11 L N 0.611 121.919 121.223 0.142 0.000 2.027 11 L HA -0.037 4.303 4.340 -0.000 0.000 0.206 11 L C 0.899 177.753 176.870 -0.026 0.000 1.074 11 L CA 0.406 55.338 54.840 0.152 0.000 0.745 11 L CB -0.147 41.871 42.059 -0.068 0.000 0.898 11 L HN -0.027 nan 8.230 nan 0.000 0.433 12 L N 0.056 121.158 121.223 -0.201 0.000 2.559 12 L HA 0.148 4.488 4.340 -0.000 0.000 0.282 12 L C 0.679 177.422 176.870 -0.211 0.000 1.232 12 L CA 0.806 55.518 54.840 -0.213 0.000 0.885 12 L CB -0.303 41.688 42.059 -0.114 0.000 1.131 12 L HN 0.362 nan 8.230 nan 0.000 0.498 13 G N 2.276 110.939 108.800 -0.229 0.000 2.270 13 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.268 13 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.268 13 G C -0.937 173.744 174.900 -0.365 0.000 1.312 13 G CA -0.738 44.182 45.100 -0.300 0.000 1.050 13 G HN 0.452 nan 8.290 nan 0.000 0.474 14 T N 0.840 115.096 114.554 -0.497 0.000 2.771 14 T HA 0.575 4.925 4.350 -0.000 0.000 0.281 14 T C -1.060 173.205 174.700 -0.726 0.000 0.982 14 T CA 0.166 61.907 62.100 -0.599 0.000 0.978 14 T CB 0.882 69.433 68.868 -0.529 0.000 0.930 14 T HN 0.455 nan 8.240 nan 0.000 0.447 15 W N 2.037 122.885 121.300 -0.753 0.000 2.606 15 W HA 0.616 5.276 4.660 -0.000 0.000 0.332 15 W C -0.800 175.147 176.519 -0.954 0.000 1.052 15 W CA -0.793 56.038 57.345 -0.858 0.000 1.223 15 W CB 1.315 30.085 29.460 -1.150 0.000 1.383 15 W HN 0.273 nan 8.180 nan 0.000 0.524 16 V N 4.560 124.177 119.914 -0.495 0.000 2.350 16 V HA 0.387 4.507 4.120 -0.000 0.000 0.285 16 V C -0.606 175.369 176.094 -0.199 0.000 1.014 16 V CA -0.954 61.127 62.300 -0.365 0.000 0.831 16 V CB 0.156 31.862 31.823 -0.194 0.000 1.000 16 V HN 0.351 nan 8.190 nan 0.000 0.433 17 F N 3.068 122.996 119.950 -0.036 0.000 2.420 17 F HA 0.489 5.016 4.527 -0.000 0.000 0.342 17 F C 0.722 176.599 175.800 0.128 0.000 1.113 17 F CA -0.703 57.333 58.000 0.060 0.000 1.059 17 F CB 1.442 40.298 39.000 -0.240 0.000 1.128 17 F HN 0.391 nan 8.300 nan 0.000 0.475 18 Q N 3.356 123.407 119.800 0.418 0.000 2.314 18 Q HA 0.481 4.821 4.340 -0.000 0.000 0.259 18 Q C -1.026 175.162 176.000 0.314 0.000 0.951 18 Q CA -0.809 55.157 55.803 0.272 0.000 0.909 18 Q CB 2.614 31.465 28.738 0.188 0.000 1.236 18 Q HN 0.398 nan 8.270 nan 0.000 0.444 19 V N 1.815 121.873 119.914 0.241 0.000 2.417 19 V HA 0.516 4.636 4.120 -0.000 0.000 0.291 19 V C 0.660 176.828 176.094 0.123 0.000 1.024 19 V CA -0.715 61.711 62.300 0.209 0.000 0.861 19 V CB 1.340 33.260 31.823 0.160 0.000 0.985 19 V HN 0.903 nan 8.190 nan 0.000 0.436 20 G N 4.793 113.664 108.800 0.117 0.000 2.535 20 G HA2 0.529 4.489 3.960 -0.000 0.000 0.282 20 G HA3 0.529 4.489 3.960 -0.000 0.000 0.282 20 G C -2.670 172.251 174.900 0.033 0.000 1.350 20 G CA -1.274 43.873 45.100 0.078 0.000 1.039 20 G HN 0.575 nan 8.290 nan 0.000 0.509 21 P HA 0.101 nan 4.420 nan 0.000 0.271 21 P C 0.014 177.168 177.300 -0.243 0.000 1.233 21 P CA -0.408 62.613 63.100 -0.131 0.000 0.789 21 P CB 0.454 32.050 31.700 -0.174 0.000 0.951 22 R N 2.337 122.686 120.500 -0.251 0.000 2.582 22 R HA 0.251 4.591 4.340 -0.000 0.000 0.271 22 R C -0.731 175.348 176.300 -0.368 0.000 1.078 22 R CA 0.252 56.257 56.100 -0.159 0.000 1.127 22 R CB 0.015 30.291 30.300 -0.041 0.000 1.038 22 R HN 0.620 nan 8.270 nan 0.000 0.500 23 H N 1.935 121.113 119.070 0.181 0.000 3.046 23 H HA 0.342 4.898 4.556 -0.000 0.000 0.363 23 H C -2.306 173.126 175.328 0.174 0.000 1.203 23 H CA -1.735 54.406 56.048 0.155 0.000 1.169 23 H CB 1.993 31.845 29.762 0.150 0.000 1.851 23 H HN 0.426 nan 8.280 nan 0.000 0.546 24 P HA 0.123 nan 4.420 nan 0.000 0.274 24 P C 1.096 178.356 177.300 -0.067 0.000 1.264 24 P CA -0.206 62.988 63.100 0.157 0.000 0.795 24 P CB 1.454 33.255 31.700 0.168 0.000 1.064 25 R N 0.095 120.487 120.500 -0.180 0.000 2.075 25 R HA -0.080 4.260 4.340 -0.000 0.000 0.232 25 R C 1.880 177.972 176.300 -0.347 0.000 1.126 25 R CA 1.893 57.655 56.100 -0.563 0.000 0.963 25 R CB -0.644 29.533 30.300 -0.205 0.000 0.858 25 R HN 0.371 nan 8.270 nan 0.000 0.435 26 S N -0.371 115.226 115.700 -0.171 0.000 2.447 26 S HA -0.059 4.411 4.470 -0.000 0.000 0.233 26 S C 0.882 175.286 174.600 -0.326 0.000 1.006 26 S CA 0.625 58.697 58.200 -0.213 0.000 0.957 26 S CB -0.057 63.003 63.200 -0.232 0.000 0.773 26 S HN 0.441 nan 8.310 nan 0.000 0.507 27 H N -0.431 118.578 119.070 -0.101 0.000 2.487 27 H HA 0.395 4.951 4.556 -0.000 0.000 0.290 27 H C -0.458 174.783 175.328 -0.146 0.000 1.081 27 H CA -0.415 55.572 56.048 -0.101 0.000 1.116 27 H CB 0.053 29.778 29.762 -0.061 0.000 1.560 27 H HN 0.264 nan 8.280 nan 0.000 0.548 28 I N 1.932 122.466 120.570 -0.061 0.000 2.385 28 I HA 0.202 4.372 4.170 -0.000 0.000 0.294 28 I C -0.186 175.967 176.117 0.061 0.000 0.988 28 I CA -0.305 60.997 61.300 0.003 0.000 1.265 28 I CB 0.862 38.864 38.000 0.004 0.000 1.388 28 I HN 0.040 nan 8.210 nan 0.000 0.480 29 N N 6.338 125.090 118.700 0.086 0.000 2.549 29 N HA 0.201 4.941 4.740 -0.000 0.000 0.290 29 N C -1.307 174.253 175.510 0.084 0.000 1.122 29 N CA -0.396 52.723 53.050 0.114 0.000 0.885 29 N CB 1.398 39.901 38.487 0.025 0.000 1.455 29 N HN 0.628 nan 8.380 nan 0.000 0.521 30 c N 2.235 120.886 118.600 0.084 0.000 2.563 30 c HA 0.139 4.709 4.570 -0.000 0.000 0.307 30 c C 2.177 176.138 174.090 -0.215 0.000 1.371 30 c CA -0.213 55.987 56.329 -0.215 0.000 1.772 30 c CB -1.979 40.043 42.510 -0.813 0.000 2.283 30 c HN 0.783 nan 8.230 nan 0.000 0.570 31 S N 0.046 115.717 115.700 -0.050 0.000 2.399 31 S HA -0.025 4.444 4.470 -0.000 0.000 0.231 31 S C 0.527 175.082 174.600 -0.075 0.000 1.022 31 S CA 0.958 59.139 58.200 -0.031 0.000 0.983 31 S CB -0.219 62.990 63.200 0.015 0.000 0.803 31 S HN 0.366 nan 8.310 nan 0.000 0.480 32 V N 2.210 122.080 119.914 -0.073 0.000 2.760 32 V HA 0.446 4.566 4.120 -0.000 0.000 0.309 32 V C -0.224 175.831 176.094 -0.065 0.000 1.077 32 V CA -1.009 61.250 62.300 -0.067 0.000 0.910 32 V CB 1.835 33.637 31.823 -0.035 0.000 1.008 32 V HN 0.305 nan 8.190 nan 0.000 0.424 33 M N 2.930 122.490 119.600 -0.068 0.000 2.248 33 M HA 0.377 4.857 4.480 -0.000 0.000 0.337 33 M C 0.237 176.537 176.300 0.000 0.000 1.121 33 M CA 0.589 55.865 55.300 -0.040 0.000 1.155 33 M CB 0.310 32.888 32.600 -0.038 0.000 1.514 33 M HN 0.771 nan 8.290 nan 0.000 0.452 34 E N 2.227 122.445 120.200 0.031 0.000 2.285 34 E HA 0.472 4.822 4.350 -0.000 0.000 0.254 34 E C -2.300 174.325 176.600 0.042 0.000 1.011 34 E CA -1.803 54.625 56.400 0.046 0.000 0.873 34 E CB 0.414 30.165 29.700 0.085 0.000 1.229 34 E HN 0.389 nan 8.360 nan 0.000 0.422 35 P HA -0.008 nan 4.420 nan 0.000 0.265 35 P C -0.939 176.386 177.300 0.041 0.000 1.193 35 P CA 0.339 63.459 63.100 0.034 0.000 0.765 35 P CB 0.302 32.019 31.700 0.028 0.000 0.823 36 T N 2.789 117.369 114.554 0.044 0.000 2.928 36 T HA 0.024 4.374 4.350 -0.000 0.000 0.305 36 T C 1.136 175.863 174.700 0.045 0.000 1.035 36 T CA 0.270 62.403 62.100 0.056 0.000 1.145 36 T CB 0.528 69.432 68.868 0.060 0.000 0.963 36 T HN 0.456 nan 8.240 nan 0.000 0.545 37 E N 0.936 121.165 120.200 0.049 0.000 2.367 37 E HA 0.085 4.435 4.350 -0.000 0.000 0.204 37 E C 0.240 176.863 176.600 0.038 0.000 0.840 37 E CA 0.161 56.582 56.400 0.034 0.000 1.051 37 E CB 0.651 30.364 29.700 0.022 0.000 1.051 37 E HN 0.575 nan 8.360 nan 0.000 0.509 38 E N 0.823 121.056 120.200 0.056 0.000 2.369 38 E HA 0.408 4.758 4.350 -0.000 0.000 0.270 38 E C -1.003 175.651 176.600 0.089 0.000 0.909 38 E CA -0.563 55.874 56.400 0.061 0.000 0.775 38 E CB 2.649 32.381 29.700 0.055 0.000 1.270 38 E HN -0.155 nan 8.360 nan 0.000 0.445 39 K N 1.167 121.613 120.400 0.076 0.000 2.579 39 K HA 0.411 4.731 4.320 -0.000 0.000 0.250 39 K C -1.448 175.187 176.600 0.059 0.000 0.952 39 K CA -0.434 55.899 56.287 0.076 0.000 0.857 39 K CB 1.350 33.874 32.500 0.040 0.000 1.123 39 K HN 0.190 nan 8.250 nan 0.000 0.433 40 V N 4.147 124.111 119.914 0.083 0.000 2.513 40 V HA 0.452 4.571 4.120 -0.000 0.000 0.299 40 V C -0.431 175.581 176.094 -0.136 0.000 1.035 40 V CA -0.923 61.393 62.300 0.026 0.000 0.889 40 V CB 1.800 33.709 31.823 0.142 0.000 0.988 40 V HN 0.440 nan 8.190 nan 0.000 0.440 41 V N 5.955 125.763 119.914 -0.175 0.000 2.459 41 V HA 0.582 4.702 4.120 -0.000 0.000 0.295 41 V C -0.282 175.592 176.094 -0.366 0.000 1.029 41 V CA -0.376 61.732 62.300 -0.320 0.000 0.874 41 V CB 1.655 33.325 31.823 -0.255 0.000 0.985 41 V HN 0.670 nan 8.190 nan 0.000 0.438 42 I N 3.886 124.121 120.570 -0.559 0.000 2.619 42 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 42 I C -0.742 174.992 176.117 -0.638 0.000 1.100 42 I CA -0.642 60.361 61.300 -0.494 0.000 1.043 42 I CB 2.280 40.000 38.000 -0.466 0.000 1.239 42 I HN 0.583 nan 8.210 nan 0.000 0.420 43 H N 6.317 125.036 119.070 -0.586 0.000 2.463 43 H HA 0.577 5.133 4.556 -0.000 0.000 0.332 43 H C -0.931 174.021 175.328 -0.627 0.000 1.127 43 H CA -0.604 55.021 56.048 -0.705 0.000 1.238 43 H CB 2.374 31.410 29.762 -1.211 0.000 1.478 43 H HN 0.282 nan 8.280 nan 0.000 0.499 44 L N 3.798 124.803 121.223 -0.362 0.000 2.343 44 L HA 0.375 4.715 4.340 -0.000 0.000 0.278 44 L C -0.378 176.394 176.870 -0.163 0.000 0.996 44 L CA -0.810 53.768 54.840 -0.437 0.000 0.831 44 L CB 1.322 42.799 42.059 -0.970 0.000 1.232 44 L HN 0.317 nan 8.230 nan 0.000 0.413 45 K N 2.935 123.431 120.400 0.160 0.000 2.375 45 K HA 0.380 4.700 4.320 -0.000 0.000 0.249 45 K C -0.720 176.084 176.600 0.340 0.000 0.942 45 K CA -0.907 55.520 56.287 0.232 0.000 0.806 45 K CB 2.573 35.231 32.500 0.264 0.000 1.227 45 K HN 0.481 nan 8.250 nan 0.000 0.430 46 K N 1.534 122.100 120.400 0.276 0.000 2.527 46 K HA 0.037 4.357 4.320 -0.000 0.000 0.278 46 K C 0.271 176.915 176.600 0.073 0.000 0.981 46 K CA 0.232 56.666 56.287 0.245 0.000 1.009 46 K CB 0.340 32.966 32.500 0.209 0.000 0.895 46 K HN 0.471 nan 8.250 nan 0.000 0.493 47 L N 0.759 121.927 121.223 -0.092 0.000 2.513 47 L HA 0.004 4.344 4.340 -0.000 0.000 0.222 47 L C 0.460 176.976 176.870 -0.590 0.000 1.096 47 L CA 0.460 55.123 54.840 -0.295 0.000 0.857 47 L CB -0.006 41.724 42.059 -0.548 0.000 1.026 47 L HN 0.969 nan 8.230 nan 0.000 0.469 48 D N -2.533 117.555 120.400 -0.521 0.000 2.848 48 D HA 0.009 4.649 4.640 -0.000 0.000 0.303 48 D C -0.089 176.035 176.300 -0.294 0.000 1.665 48 D CA -0.143 53.322 54.000 -0.893 0.000 0.807 48 D CB -0.412 39.971 40.800 -0.694 0.000 1.288 48 D HN -0.227 nan 8.370 nan 0.000 0.441 49 T N 0.950 115.581 114.554 0.128 0.000 2.806 49 T HA 0.712 5.062 4.350 -0.000 0.000 0.290 49 T C -0.162 174.841 174.700 0.505 0.000 0.966 49 T CA -0.181 62.105 62.100 0.310 0.000 1.060 49 T CB 1.543 70.571 68.868 0.266 0.000 0.927 49 T HN 0.396 nan 8.240 nan 0.000 0.485 50 A N 3.542 126.610 122.820 0.414 0.000 2.365 50 A HA 0.861 5.181 4.320 -0.000 0.000 0.318 50 A C -1.368 176.404 177.584 0.314 0.000 1.091 50 A CA -0.911 51.285 52.037 0.265 0.000 0.763 50 A CB 0.943 20.070 19.000 0.212 0.000 1.248 50 A HN 0.911 nan 8.150 nan 0.000 0.442 51 Y N 0.084 120.442 120.300 0.096 0.000 2.521 51 Y HA 0.594 5.144 4.550 -0.000 0.000 0.332 51 Y C -0.486 175.482 175.900 0.113 0.000 1.121 51 Y CA -1.524 56.630 58.100 0.090 0.000 1.037 51 Y CB 0.578 39.072 38.460 0.056 0.000 1.330 51 Y HN 0.716 nan 8.280 nan 0.000 0.452 52 D N 0.855 121.392 120.400 0.227 0.000 2.403 52 D HA 0.156 4.796 4.640 -0.000 0.000 0.278 52 D C 0.246 176.685 176.300 0.232 0.000 1.230 52 D CA -0.101 53.994 54.000 0.159 0.000 1.062 52 D CB 0.598 41.473 40.800 0.125 0.000 1.119 52 D HN 0.758 nan 8.370 nan 0.000 0.557 53 E N -1.822 118.474 120.200 0.160 0.000 2.447 53 E HA 0.086 4.436 4.350 -0.000 0.000 0.195 53 E C 0.580 177.237 176.600 0.096 0.000 1.028 53 E CA 0.006 56.490 56.400 0.139 0.000 0.876 53 E CB 0.393 30.160 29.700 0.110 0.000 0.885 53 E HN 0.364 nan 8.360 nan 0.000 0.500 54 V N -2.759 117.211 119.914 0.092 0.000 2.955 54 V HA 0.527 4.647 4.120 -0.000 0.000 0.379 54 V C 0.916 177.046 176.094 0.061 0.000 1.288 54 V CA 0.125 62.465 62.300 0.066 0.000 1.358 54 V CB -0.297 31.562 31.823 0.060 0.000 1.406 54 V HN 0.186 nan 8.190 nan 0.000 0.569 55 G N 0.943 109.780 108.800 0.061 0.000 2.155 55 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 55 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 55 G C 0.004 174.936 174.900 0.052 0.000 0.983 55 G CA 0.383 45.503 45.100 0.033 0.000 0.676 55 G HN 0.639 nan 8.290 nan 0.000 0.528 56 N N 0.579 119.339 118.700 0.100 0.000 2.456 56 N HA 0.543 5.283 4.740 -0.000 0.000 0.288 56 N C -0.205 175.400 175.510 0.159 0.000 1.059 56 N CA -0.021 53.096 53.050 0.113 0.000 0.946 56 N CB 1.639 40.199 38.487 0.123 0.000 1.150 56 N HN 0.164 nan 8.380 nan 0.000 0.479 57 S N -0.171 115.609 115.700 0.133 0.000 2.651 57 S HA 0.882 5.352 4.470 -0.000 0.000 0.291 57 S C 0.520 175.231 174.600 0.185 0.000 1.141 57 S CA -0.621 57.679 58.200 0.166 0.000 1.027 57 S CB 1.864 65.125 63.200 0.102 0.000 1.043 57 S HN 0.727 nan 8.310 nan 0.000 0.530 58 G N -0.039 108.898 108.800 0.228 0.000 2.731 58 G HA2 0.587 4.546 3.960 -0.000 0.000 0.309 58 G HA3 0.587 4.546 3.960 -0.000 0.000 0.309 58 G C -2.133 172.956 174.900 0.315 0.000 1.273 58 G CA -0.556 44.694 45.100 0.251 0.000 0.798 58 G HN 0.615 nan 8.290 nan 0.000 0.509 59 Y N -0.312 120.100 120.300 0.186 0.000 2.605 59 Y HA 0.834 5.383 4.550 -0.000 0.000 0.343 59 Y C -1.356 174.712 175.900 0.279 0.000 1.036 59 Y CA -1.775 56.427 58.100 0.170 0.000 1.065 59 Y CB 2.309 40.837 38.460 0.113 0.000 1.288 59 Y HN 1.082 nan 8.280 nan 0.000 0.481 60 F N 0.423 119.789 119.950 -0.973 0.000 2.693 60 F HA 0.726 5.253 4.527 -0.000 0.000 0.309 60 F C -1.699 173.704 175.800 -0.663 0.000 1.129 60 F CA -0.660 56.868 58.000 -0.786 0.000 0.948 60 F CB 1.611 40.430 39.000 -0.301 0.000 1.315 60 F HN 0.681 nan 8.300 nan 0.000 0.447 61 T N 2.557 117.062 114.554 -0.081 0.000 2.932 61 T HA 0.565 4.915 4.350 -0.000 0.000 0.318 61 T C -1.926 173.034 174.700 0.434 0.000 1.265 61 T CA -0.572 61.634 62.100 0.177 0.000 1.036 61 T CB 1.360 70.448 68.868 0.367 0.000 1.209 61 T HN 1.002 nan 8.240 nan 0.000 0.484 62 L N 4.571 126.117 121.223 0.538 0.000 2.417 62 L HA 0.657 4.997 4.340 -0.000 0.000 0.268 62 L C -0.617 176.453 176.870 0.334 0.000 1.158 62 L CA 0.019 55.177 54.840 0.530 0.000 0.819 62 L CB 0.457 42.921 42.059 0.675 0.000 1.112 62 L HN 0.659 nan 8.230 nan 0.000 0.458 63 I N 6.618 127.317 120.570 0.215 0.000 2.460 63 I HA 0.189 4.359 4.170 -0.000 0.000 0.277 63 I C -0.139 175.915 176.117 -0.105 0.000 1.057 63 I CA -0.471 60.831 61.300 0.003 0.000 1.179 63 I CB 0.120 38.122 38.000 0.002 0.000 1.329 63 I HN 0.774 nan 8.210 nan 0.000 0.478 64 Y N 6.309 126.207 120.300 -0.670 0.000 2.798 64 Y HA -0.503 4.047 4.550 -0.000 0.000 0.472 64 Y C 0.967 176.891 175.900 0.039 0.000 1.128 64 Y CA 2.387 60.132 58.100 -0.592 0.000 2.775 64 Y CB -0.647 37.370 38.460 -0.737 0.000 1.152 64 Y HN 0.820 nan 8.280 nan 0.000 0.616 65 N N -0.681 117.977 118.700 -0.070 0.000 2.167 65 N HA 0.168 4.908 4.740 -0.000 0.000 0.234 65 N C 0.512 176.166 175.510 0.241 0.000 1.312 65 N CA 0.527 53.577 53.050 -0.001 0.000 0.861 65 N CB 0.363 38.683 38.487 -0.278 0.000 1.217 65 N HN 0.634 nan 8.380 nan 0.000 0.504 66 Q N -0.060 119.935 119.800 0.324 0.000 2.226 66 Q HA 0.349 4.689 4.340 -0.000 0.000 0.199 66 Q C 0.661 177.050 176.000 0.649 0.000 0.945 66 Q CA 1.344 57.441 55.803 0.489 0.000 0.861 66 Q CB 0.706 29.700 28.738 0.427 0.000 0.953 66 Q HN 0.463 nan 8.270 nan 0.000 0.490 67 G N 0.121 109.162 108.800 0.401 0.000 2.510 67 G HA2 0.453 4.413 3.960 -0.000 0.000 0.277 67 G HA3 0.453 4.413 3.960 -0.000 0.000 0.277 67 G C -1.698 173.204 174.900 0.004 0.000 1.223 67 G CA -0.378 44.629 45.100 -0.155 0.000 0.887 67 G HN 0.175 nan 8.290 nan 0.000 0.485 68 F N -1.361 118.519 119.950 -0.118 0.000 2.713 68 F HA 0.873 5.400 4.527 -0.000 0.000 0.311 68 F C -1.172 174.717 175.800 0.149 0.000 1.141 68 F CA -1.138 56.873 58.000 0.018 0.000 0.939 68 F CB 2.127 41.068 39.000 -0.099 0.000 1.325 68 F HN 0.647 nan 8.300 nan 0.000 0.453 69 E N 2.022 122.458 120.200 0.393 0.000 2.234 69 E HA 0.680 5.030 4.350 -0.000 0.000 0.266 69 E C -1.802 175.016 176.600 0.362 0.000 0.877 69 E CA -0.796 55.829 56.400 0.374 0.000 0.758 69 E CB 2.145 32.086 29.700 0.401 0.000 1.170 69 E HN 0.732 nan 8.360 nan 0.000 0.415 70 I N 3.883 124.670 120.570 0.363 0.000 2.465 70 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 70 I C -0.896 175.435 176.117 0.356 0.000 1.014 70 I CA -1.097 60.372 61.300 0.282 0.000 1.093 70 I CB 2.043 40.142 38.000 0.165 0.000 1.267 70 I HN 0.273 nan 8.210 nan 0.000 0.431 71 V N 7.222 127.342 119.914 0.343 0.000 2.326 71 V HA 0.508 4.628 4.120 -0.000 0.000 0.281 71 V C -0.643 175.645 176.094 0.323 0.000 1.015 71 V CA -0.501 62.008 62.300 0.347 0.000 0.823 71 V CB 1.646 33.694 31.823 0.375 0.000 1.009 71 V HN 0.443 nan 8.190 nan 0.000 0.436 72 L N 4.616 126.038 121.223 0.332 0.000 2.482 72 L HA 0.650 4.990 4.340 -0.000 0.000 0.263 72 L C 0.148 177.205 176.870 0.312 0.000 0.957 72 L CA 0.099 55.114 54.840 0.293 0.000 0.836 72 L CB 2.148 44.368 42.059 0.269 0.000 1.324 72 L HN 0.570 nan 8.230 nan 0.000 0.406 73 N N 3.296 122.137 118.700 0.234 0.000 2.721 73 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 73 N C -0.466 175.153 175.510 0.182 0.000 1.072 73 N CA 1.280 54.465 53.050 0.225 0.000 0.710 73 N CB -0.909 37.753 38.487 0.291 0.000 0.993 73 N HN 0.857 nan 8.380 nan 0.000 0.547 74 D N -2.260 118.181 120.400 0.067 0.000 2.870 74 D HA -0.242 4.398 4.640 -0.000 0.000 0.228 74 D C -0.730 175.359 176.300 -0.352 0.000 1.147 74 D CA 1.169 55.098 54.000 -0.118 0.000 0.757 74 D CB -1.395 39.294 40.800 -0.184 0.000 1.091 74 D HN 0.587 nan 8.370 nan 0.000 0.429 75 Y N -0.297 119.997 120.300 -0.011 0.000 2.442 75 Y HA 0.374 4.924 4.550 -0.000 0.000 0.344 75 Y C 0.682 176.494 175.900 -0.147 0.000 0.976 75 Y CA -0.843 57.157 58.100 -0.168 0.000 1.040 75 Y CB 1.652 39.950 38.460 -0.270 0.000 1.228 75 Y HN -0.376 nan 8.280 nan 0.000 0.451 76 K N 3.329 123.606 120.400 -0.205 0.000 2.235 76 K HA 0.326 4.646 4.320 -0.000 0.000 0.266 76 K C -1.719 174.714 176.600 -0.279 0.000 0.980 76 K CA -0.593 55.600 56.287 -0.157 0.000 0.849 76 K CB 1.340 33.674 32.500 -0.276 0.000 1.098 76 K HN 0.515 nan 8.250 nan 0.000 0.445 77 W N 3.586 124.813 121.300 -0.121 0.000 2.573 77 W HA 0.449 5.109 4.660 -0.000 0.000 0.326 77 W C -0.507 176.025 176.519 0.021 0.000 1.049 77 W CA -0.637 56.596 57.345 -0.186 0.000 1.220 77 W CB 0.870 30.031 29.460 -0.498 0.000 1.373 77 W HN 0.374 nan 8.180 nan 0.000 0.507 78 F N 2.086 122.156 119.950 0.199 0.000 2.608 78 F HA 0.853 5.380 4.527 -0.000 0.000 0.309 78 F C -1.203 174.533 175.800 -0.106 0.000 1.103 78 F CA -1.476 56.474 58.000 -0.082 0.000 0.954 78 F CB 1.209 40.108 39.000 -0.170 0.000 1.267 78 F HN 0.555 nan 8.300 nan 0.000 0.444 79 A N 4.362 126.094 122.820 -1.813 0.000 2.599 79 A HA 0.656 4.976 4.320 -0.000 0.000 0.294 79 A C -2.126 174.609 177.584 -1.415 0.000 1.055 79 A CA -0.617 50.471 52.037 -1.581 0.000 0.683 79 A CB 0.538 18.908 19.000 -1.049 0.000 1.278 79 A HN 0.679 nan 8.150 nan 0.000 0.412 80 F N 0.489 120.040 119.950 -0.665 0.000 2.371 80 F HA 0.560 5.087 4.527 -0.000 0.000 0.329 80 F C 0.420 176.131 175.800 -0.147 0.000 1.107 80 F CA 0.005 57.869 58.000 -0.226 0.000 1.137 80 F CB 0.914 39.976 39.000 0.104 0.000 1.214 80 F HN 0.536 nan 8.300 nan 0.000 0.536 81 F N 1.579 121.736 119.950 0.346 0.000 2.506 81 F HA 0.112 4.639 4.527 -0.000 0.000 0.351 81 F C 0.588 176.607 175.800 0.365 0.000 1.136 81 F CA -0.352 57.851 58.000 0.339 0.000 1.298 81 F CB 0.547 39.748 39.000 0.334 0.000 1.145 81 F HN 0.322 nan 8.300 nan 0.000 0.593 82 K N 3.458 124.175 120.400 0.529 0.000 2.412 82 K HA 0.179 4.499 4.320 -0.000 0.000 0.281 82 K C -1.407 175.464 176.600 0.451 0.000 1.027 82 K CA -0.087 56.408 56.287 0.347 0.000 0.989 82 K CB 0.319 32.989 32.500 0.284 0.000 0.935 82 K HN 0.553 nan 8.250 nan 0.000 0.475 83 Y N -0.172 120.303 120.300 0.292 0.000 2.588 83 Y HA 0.450 5.000 4.550 -0.000 0.000 0.343 83 Y C -1.398 174.649 175.900 0.245 0.000 1.065 83 Y CA -1.243 57.007 58.100 0.250 0.000 1.038 83 Y CB 1.403 39.947 38.460 0.140 0.000 1.297 83 Y HN 0.608 nan 8.280 nan 0.000 0.467 84 E N 2.342 122.772 120.200 0.383 0.000 2.218 84 E HA 0.547 4.897 4.350 -0.000 0.000 0.263 84 E C -1.706 175.043 176.600 0.249 0.000 0.879 84 E CA -0.911 55.654 56.400 0.275 0.000 0.762 84 E CB 2.075 31.987 29.700 0.353 0.000 1.166 84 E HN 0.710 nan 8.360 nan 0.000 0.415 85 V N 5.015 125.066 119.914 0.228 0.000 2.614 85 V HA 0.177 4.297 4.120 -0.000 0.000 0.291 85 V C 0.232 176.386 176.094 0.100 0.000 1.049 85 V CA -0.012 62.388 62.300 0.166 0.000 1.038 85 V CB 1.107 33.025 31.823 0.158 0.000 0.980 85 V HN 0.580 nan 8.190 nan 0.000 0.481 86 K N 4.293 124.735 120.400 0.070 0.000 2.624 86 K HA 0.462 4.782 4.320 -0.000 0.000 0.200 86 K C 0.715 177.335 176.600 0.034 0.000 1.036 86 K CA 0.420 56.735 56.287 0.047 0.000 1.029 86 K CB 1.149 33.670 32.500 0.036 0.000 1.317 86 K HN 1.004 nan 8.250 nan 0.000 0.555 87 G N 2.089 110.909 108.800 0.034 0.000 2.557 87 G HA2 -0.403 3.556 3.960 -0.000 0.000 0.292 87 G HA3 -0.403 3.556 3.960 -0.000 0.000 0.292 87 G C 0.720 175.633 174.900 0.021 0.000 1.162 87 G CA 0.761 45.875 45.100 0.024 0.000 0.964 87 G HN 0.516 nan 8.290 nan 0.000 0.541 88 S N 1.007 116.715 115.700 0.014 0.000 2.540 88 S HA 0.460 4.930 4.470 -0.000 0.000 0.218 88 S C 1.133 175.736 174.600 0.005 0.000 0.977 88 S CA 0.803 59.008 58.200 0.008 0.000 0.918 88 S CB 0.241 63.444 63.200 0.005 0.000 0.806 88 S HN 0.733 nan 8.310 nan 0.000 0.496 89 R N 0.663 121.168 120.500 0.008 0.000 3.112 89 R HA 0.939 5.279 4.340 -0.000 0.000 0.227 89 R C -0.729 175.579 176.300 0.013 0.000 1.519 89 R CA -0.348 55.753 56.100 0.002 0.000 1.051 89 R CB 0.982 31.281 30.300 -0.003 0.000 1.652 89 R HN 0.281 nan 8.270 nan 0.000 0.517 90 A N 0.274 123.097 122.820 0.006 0.000 2.599 90 A HA 0.532 4.852 4.320 -0.000 0.000 0.294 90 A C -1.278 176.302 177.584 -0.006 0.000 1.055 90 A CA -0.677 51.381 52.037 0.035 0.000 0.683 90 A CB 1.055 20.090 19.000 0.060 0.000 1.278 90 A HN 0.492 nan 8.150 nan 0.000 0.412 91 I N 1.672 122.236 120.570 -0.010 0.000 2.336 91 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 91 I C 0.208 176.180 176.117 -0.242 0.000 0.991 91 I CA -0.295 60.901 61.300 -0.172 0.000 1.227 91 I CB 1.892 39.740 38.000 -0.254 0.000 1.366 91 I HN 0.530 nan 8.210 nan 0.000 0.466 92 S N 5.574 121.100 115.700 -0.289 0.000 2.457 92 S HA 0.416 4.886 4.470 -0.000 0.000 0.289 92 S C -0.755 173.625 174.600 -0.366 0.000 1.163 92 S CA -0.365 57.722 58.200 -0.188 0.000 1.078 92 S CB 0.407 63.535 63.200 -0.120 0.000 0.987 92 S HN 0.302 nan 8.310 nan 0.000 0.482 93 Y N 0.948 121.297 120.300 0.082 0.000 2.931 93 Y HA 0.222 4.772 4.550 -0.000 0.000 0.330 93 Y C 0.897 176.884 175.900 0.144 0.000 1.115 93 Y CA -0.860 57.275 58.100 0.058 0.000 1.283 93 Y CB -0.104 38.404 38.460 0.079 0.000 1.215 93 Y HN 0.696 nan 8.280 nan 0.000 0.534 94 c N -0.096 118.556 118.600 0.086 0.000 2.525 94 c HA -0.069 4.500 4.570 -0.000 0.000 0.279 94 c C 1.595 175.974 174.090 0.482 0.000 1.437 94 c CA 0.748 57.131 56.329 0.091 0.000 1.704 94 c CB -1.804 40.555 42.510 -0.252 0.000 1.672 94 c HN 0.863 nan 8.230 nan 0.000 0.582 95 H N -0.610 118.605 119.070 0.242 0.000 2.592 95 H HA 0.225 4.781 4.556 -0.000 0.000 0.279 95 H C 0.467 175.890 175.328 0.158 0.000 1.089 95 H CA -0.035 56.031 56.048 0.030 0.000 1.150 95 H CB 0.719 30.400 29.762 -0.135 0.000 1.575 95 H HN 0.577 nan 8.280 nan 0.000 0.547 96 E N 0.591 121.148 120.200 0.596 0.000 2.445 96 E HA 0.309 4.659 4.350 -0.000 0.000 0.273 96 E C -0.526 176.440 176.600 0.611 0.000 0.961 96 E CA -0.796 55.927 56.400 0.538 0.000 0.807 96 E CB 2.623 32.503 29.700 0.300 0.000 1.362 96 E HN 0.158 nan 8.360 nan 0.000 0.453 97 T N -2.287 112.501 114.554 0.391 0.000 2.883 97 T HA 0.555 4.905 4.350 -0.000 0.000 0.296 97 T C -0.264 174.458 174.700 0.037 0.000 1.117 97 T CA -0.932 61.287 62.100 0.199 0.000 1.006 97 T CB 1.003 69.898 68.868 0.044 0.000 1.191 97 T HN 0.191 nan 8.240 nan 0.000 0.508 98 M N 2.168 121.739 119.600 -0.048 0.000 2.114 98 M HA 0.331 4.811 4.480 -0.000 0.000 0.280 98 M C 1.040 177.165 176.300 -0.292 0.000 1.209 98 M CA -0.393 54.835 55.300 -0.120 0.000 1.044 98 M CB 0.363 32.940 32.600 -0.038 0.000 1.404 98 M HN 1.026 nan 8.290 nan 0.000 0.499 99 T N -0.624 113.729 114.554 -0.334 0.000 2.834 99 T HA 0.523 4.873 4.350 -0.000 0.000 0.298 99 T C 0.282 174.483 174.700 -0.832 0.000 0.966 99 T CA -0.473 61.322 62.100 -0.508 0.000 1.141 99 T CB 0.297 68.939 68.868 -0.378 0.000 0.905 99 T HN 0.729 nan 8.240 nan 0.000 0.535 100 G N 2.260 110.348 108.800 -1.186 0.000 2.887 100 G HA2 0.632 4.591 3.960 -0.000 0.000 0.277 100 G HA3 0.632 4.591 3.960 -0.000 0.000 0.277 100 G C -0.983 173.476 174.900 -0.735 0.000 1.346 100 G CA -1.299 43.081 45.100 -1.199 0.000 1.058 100 G HN 0.803 nan 8.290 nan 0.000 0.535 101 W N -0.423 120.919 121.300 0.070 0.000 2.606 101 W HA 0.580 5.240 4.660 -0.000 0.000 0.332 101 W C -0.943 175.765 176.519 0.316 0.000 1.052 101 W CA -0.702 56.873 57.345 0.383 0.000 1.223 101 W CB 1.888 31.725 29.460 0.628 0.000 1.383 101 W HN 0.356 nan 8.180 nan 0.000 0.524 102 V N 4.322 124.423 119.914 0.312 0.000 2.686 102 V HA 0.600 4.720 4.120 -0.000 0.000 0.306 102 V C -1.288 174.619 176.094 -0.311 0.000 1.065 102 V CA -0.328 61.779 62.300 -0.321 0.000 0.894 102 V CB 1.891 33.133 31.823 -0.969 0.000 1.004 102 V HN 0.783 nan 8.190 nan 0.000 0.424 103 H N 2.026 120.830 119.070 -0.445 0.000 3.042 103 H HA 0.705 5.261 4.556 -0.000 0.000 0.346 103 H C -1.072 174.064 175.328 -0.321 0.000 1.294 103 H CA -0.635 55.104 56.048 -0.514 0.000 1.141 103 H CB 0.779 29.648 29.762 -1.490 0.000 1.872 103 H HN 0.693 nan 8.280 nan 0.000 0.541 104 D N 0.121 120.431 120.400 -0.150 0.000 2.361 104 D HA 0.140 4.780 4.640 -0.000 0.000 0.239 104 D C 1.623 177.808 176.300 -0.191 0.000 1.200 104 D CA -0.134 53.550 54.000 -0.527 0.000 0.915 104 D CB 0.932 41.372 40.800 -0.601 0.000 1.170 104 D HN 0.644 nan 8.370 nan 0.000 0.444 105 V N -1.034 118.741 119.914 -0.232 0.000 2.944 105 V HA -0.193 3.927 4.120 -0.000 0.000 0.265 105 V C 1.457 177.500 176.094 -0.085 0.000 1.125 105 V CA 1.280 63.517 62.300 -0.105 0.000 1.145 105 V CB -1.099 30.656 31.823 -0.113 0.000 0.725 105 V HN 0.609 nan 8.190 nan 0.000 0.510 106 L N 0.614 121.764 121.223 -0.121 0.000 2.554 106 L HA 0.507 4.847 4.340 -0.000 0.000 0.225 106 L C 1.960 178.748 176.870 -0.137 0.000 1.104 106 L CA 0.673 55.444 54.840 -0.115 0.000 0.866 106 L CB -0.159 41.840 42.059 -0.101 0.000 1.047 106 L HN 0.564 nan 8.230 nan 0.000 0.468 107 G N 0.166 108.837 108.800 -0.215 0.000 2.148 107 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 107 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 107 G C 1.116 176.082 174.900 0.111 0.000 0.981 107 G CA 0.304 45.221 45.100 -0.305 0.000 0.670 107 G HN 0.151 nan 8.290 nan 0.000 0.528 108 R N 0.090 120.613 120.500 0.037 0.000 2.056 108 R HA 0.036 4.376 4.340 -0.000 0.000 0.227 108 R C 0.609 177.073 176.300 0.274 0.000 1.149 108 R CA 0.964 57.141 56.100 0.128 0.000 0.937 108 R CB -0.591 29.734 30.300 0.042 0.000 0.835 108 R HN 0.431 nan 8.270 nan 0.000 0.430 109 N N 0.354 119.181 118.700 0.212 0.000 2.419 109 N HA 0.127 4.866 4.740 -0.000 0.000 0.277 109 N C -0.871 174.848 175.510 0.349 0.000 1.006 109 N CA -0.110 53.118 53.050 0.297 0.000 0.923 109 N CB 1.034 39.647 38.487 0.210 0.000 1.140 109 N HN -0.003 nan 8.380 nan 0.000 0.488 110 W N 0.988 122.391 121.300 0.171 0.000 2.762 110 W HA 0.793 5.453 4.660 0.000 0.000 0.355 110 W C -0.291 176.330 176.519 0.170 0.000 1.124 110 W CA -0.583 56.896 57.345 0.224 0.000 1.141 110 W CB 1.114 30.748 29.460 0.291 0.000 1.432 110 W HN 0.501 nan 8.180 nan 0.000 0.586 111 A N 0.264 123.354 122.820 0.451 0.000 2.597 111 A HA 0.657 4.977 4.320 -0.000 0.000 0.292 111 A C -1.584 176.183 177.584 0.306 0.000 1.057 111 A CA -0.813 51.395 52.037 0.285 0.000 0.674 111 A CB 0.196 19.256 19.000 0.100 0.000 1.278 111 A HN 0.586 nan 8.150 nan 0.000 0.416 112 c N 0.617 119.354 118.600 0.229 0.000 2.351 112 c HA 0.956 5.526 4.570 -0.000 0.000 0.359 112 c C -0.275 173.924 174.090 0.181 0.000 1.193 112 c CA -0.232 56.163 56.329 0.109 0.000 2.270 112 c CB 0.081 42.581 42.510 -0.015 0.000 2.369 112 c HN 1.038 nan 8.230 nan 0.000 0.553 113 F N -0.433 119.481 119.950 -0.060 0.000 2.686 113 F HA 0.851 5.378 4.527 -0.000 0.000 0.311 113 F C -1.483 174.304 175.800 -0.021 0.000 1.128 113 F CA -1.033 56.975 58.000 0.013 0.000 0.946 113 F CB 0.860 39.924 39.000 0.106 0.000 1.336 113 F HN 0.297 nan 8.300 nan 0.000 0.457 114 V N 1.266 121.274 119.914 0.156 0.000 2.789 114 V HA 0.867 4.987 4.120 -0.000 0.000 0.311 114 V C -0.155 176.216 176.094 0.462 0.000 1.073 114 V CA -0.370 61.970 62.300 0.067 0.000 0.921 114 V CB 1.829 33.680 31.823 0.047 0.000 1.009 114 V HN 1.235 nan 8.190 nan 0.000 0.426 115 G N 2.488 111.601 108.800 0.521 0.000 2.495 115 G HA2 0.711 4.671 3.960 -0.000 0.000 0.318 115 G HA3 0.711 4.671 3.960 -0.000 0.000 0.318 115 G C -1.284 173.972 174.900 0.594 0.000 1.257 115 G CA -0.620 44.979 45.100 0.832 0.000 0.962 115 G HN 0.627 nan 8.290 nan 0.000 0.483 116 K N 1.555 122.189 120.400 0.391 0.000 2.578 116 K HA 0.318 4.638 4.320 -0.000 0.000 0.250 116 K C -0.437 176.052 176.600 -0.186 0.000 0.955 116 K CA -0.743 55.628 56.287 0.139 0.000 0.825 116 K CB 1.676 34.207 32.500 0.050 0.000 1.151 116 K HN 0.458 nan 8.250 nan 0.000 0.432 117 K N 5.112 125.110 120.400 -0.671 0.000 2.326 117 K HA 0.150 4.470 4.320 -0.000 0.000 0.275 117 K C 0.186 176.380 176.600 -0.677 0.000 1.018 117 K CA -0.255 55.291 56.287 -1.236 0.000 0.962 117 K CB 0.597 31.927 32.500 -1.950 0.000 0.953 117 K HN 0.657 nan 8.250 nan 0.000 0.475 205 S N 5.132 120.815 115.700 -0.028 0.000 2.452 205 S HA 0.680 5.150 4.470 -0.000 0.000 0.284 205 S C -0.218 174.366 174.600 -0.027 0.000 1.171 205 S CA -0.478 57.708 58.200 -0.023 0.000 1.064 205 S CB 0.498 63.690 63.200 -0.013 0.000 0.967 205 S HN 0.538 nan 8.310 nan 0.000 0.484 206 L N 5.516 126.724 121.223 -0.025 0.000 2.371 206 L HA 0.375 4.715 4.340 -0.000 0.000 0.272 206 L C -1.460 175.433 176.870 0.037 0.000 1.124 206 L CA -1.661 53.169 54.840 -0.015 0.000 0.816 206 L CB -0.037 42.016 42.059 -0.009 0.000 1.129 206 L HN 0.407 nan 8.230 nan 0.000 0.448 207 P HA 0.009 nan 4.420 nan 0.000 0.272 207 P C 0.064 177.474 177.300 0.184 0.000 1.230 207 P CA -0.405 62.764 63.100 0.116 0.000 0.788 207 P CB 0.916 32.715 31.700 0.166 0.000 0.949 208 E N 0.333 120.607 120.200 0.124 0.000 2.338 208 E HA -0.028 4.321 4.350 -0.000 0.000 0.197 208 E C -0.260 176.454 176.600 0.190 0.000 1.007 208 E CA 0.565 57.042 56.400 0.128 0.000 0.849 208 E CB 0.194 29.920 29.700 0.044 0.000 0.774 208 E HN 0.368 nan 8.360 nan 0.000 0.506 209 S N -0.842 114.902 115.700 0.073 0.000 2.556 209 S HA 0.472 4.942 4.470 -0.000 0.000 0.271 209 S C -1.933 172.474 174.600 -0.322 0.000 1.135 209 S CA -0.872 57.215 58.200 -0.188 0.000 0.858 209 S CB 1.551 64.666 63.200 -0.141 0.000 1.114 209 S HN 0.320 nan 8.310 nan 0.000 0.468 210 W N 1.915 122.647 121.300 -0.946 0.000 3.296 210 W HA 0.463 5.123 4.660 -0.000 0.000 0.314 210 W C -2.292 173.895 176.519 -0.553 0.000 1.238 210 W CA -0.361 56.517 57.345 -0.777 0.000 1.193 210 W CB 1.943 30.853 29.460 -0.916 0.000 1.383 210 W HN 0.699 nan 8.180 nan 0.000 0.545 211 D N 2.972 122.781 120.400 -0.984 0.000 2.419 211 D HA 0.103 4.743 4.640 -0.000 0.000 0.219 211 D C -0.299 175.663 176.300 -0.563 0.000 1.349 211 D CA -0.328 53.367 54.000 -0.508 0.000 0.964 211 D CB 0.328 40.924 40.800 -0.341 0.000 1.463 211 D HN 0.450 nan 8.370 nan 0.000 0.573 212 W N 2.544 123.777 121.300 -0.112 0.000 2.848 212 W HA 0.064 4.724 4.660 -0.000 0.000 0.241 212 W C 1.988 178.572 176.519 0.108 0.000 1.289 212 W CA -0.046 57.331 57.345 0.053 0.000 1.396 212 W CB 0.372 29.950 29.460 0.196 0.000 1.138 212 W HN 0.224 nan 8.180 nan 0.000 0.677 213 R N -0.416 120.170 120.500 0.144 0.000 2.300 213 R HA 0.063 4.403 4.340 -0.000 0.000 0.199 213 R C 0.284 176.573 176.300 -0.019 0.000 0.920 213 R CA 0.479 56.618 56.100 0.065 0.000 1.046 213 R CB -0.057 30.204 30.300 -0.065 0.000 0.984 213 R HN 0.099 nan 8.270 nan 0.000 0.493 214 N N 0.245 118.891 118.700 -0.090 0.000 2.839 214 N HA 0.088 4.828 4.740 -0.000 0.000 0.230 214 N C -1.747 173.603 175.510 -0.265 0.000 1.388 214 N CA -0.182 52.779 53.050 -0.149 0.000 0.747 214 N CB 1.324 39.713 38.487 -0.164 0.000 1.411 214 N HN -0.185 nan 8.380 nan 0.000 0.556 215 V N 3.554 123.378 119.914 -0.150 0.000 2.277 215 V HA 0.379 4.498 4.120 -0.000 0.000 0.269 215 V C 0.703 176.749 176.094 -0.079 0.000 1.036 215 V CA -0.321 61.825 62.300 -0.257 0.000 0.821 215 V CB 0.458 32.234 31.823 -0.077 0.000 1.052 215 V HN 0.717 nan 8.190 nan 0.000 0.462 216 R N 3.578 123.994 120.500 -0.141 0.000 3.423 216 R HA -0.211 4.128 4.340 -0.000 0.000 0.271 216 R C 1.304 177.572 176.300 -0.053 0.000 1.093 216 R CA 0.704 56.763 56.100 -0.069 0.000 0.730 216 R CB -1.591 28.701 30.300 -0.012 0.000 1.190 216 R HN 1.384 nan 8.270 nan 0.000 0.437 217 G N -1.278 107.473 108.800 -0.081 0.000 2.225 217 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 217 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 217 G C 0.266 175.111 174.900 -0.090 0.000 0.988 217 G CA 0.262 45.316 45.100 -0.076 0.000 0.625 217 G HN 0.290 nan 8.290 nan 0.000 0.527 218 I N 1.077 121.589 120.570 -0.097 0.000 2.440 218 I HA 0.428 4.598 4.170 -0.000 0.000 0.294 218 I C 0.280 176.249 176.117 -0.247 0.000 0.995 218 I CA -1.363 59.807 61.300 -0.216 0.000 1.306 218 I CB 1.196 38.999 38.000 -0.328 0.000 1.407 218 I HN 0.262 nan 8.210 nan 0.000 0.501 219 N N 3.573 122.082 118.700 -0.319 0.000 2.400 219 N HA 0.417 5.157 4.740 -0.000 0.000 0.288 219 N C -0.638 174.691 175.510 -0.301 0.000 1.024 219 N CA -0.292 52.661 53.050 -0.162 0.000 0.894 219 N CB 1.052 39.494 38.487 -0.074 0.000 1.173 219 N HN 0.360 nan 8.380 nan 0.000 0.487 220 F N 1.468 121.502 119.950 0.141 0.000 2.688 220 F HA 0.326 4.853 4.527 -0.000 0.000 0.310 220 F C -0.135 175.706 175.800 0.069 0.000 1.098 220 F CA -0.392 57.673 58.000 0.108 0.000 1.228 220 F CB 0.605 39.685 39.000 0.133 0.000 1.042 220 F HN 0.167 nan 8.300 nan 0.000 0.557 221 V N 1.053 121.111 119.914 0.240 0.000 2.439 221 V HA 0.337 4.457 4.120 -0.000 0.000 0.282 221 V C 0.499 176.670 176.094 0.129 0.000 1.039 221 V CA -1.220 61.193 62.300 0.189 0.000 0.913 221 V CB 1.252 33.229 31.823 0.256 0.000 0.983 221 V HN 0.271 nan 8.190 nan 0.000 0.460 222 S N 5.371 121.124 115.700 0.089 0.000 2.589 222 S HA 0.402 4.872 4.470 -0.000 0.000 0.265 222 S C -2.457 172.188 174.600 0.076 0.000 1.342 222 S CA -0.953 57.280 58.200 0.056 0.000 1.005 222 S CB 0.355 63.566 63.200 0.018 0.000 0.909 222 S HN 0.589 nan 8.310 nan 0.000 0.555 223 P HA 0.189 nan 4.420 nan 0.000 0.269 223 P C -0.577 176.745 177.300 0.037 0.000 1.215 223 P CA -0.527 62.613 63.100 0.066 0.000 0.780 223 P CB 0.274 32.005 31.700 0.051 0.000 0.898 224 V N 3.744 123.674 119.914 0.028 0.000 2.843 224 V HA 0.085 4.205 4.120 -0.000 0.000 0.305 224 V C 1.081 177.153 176.094 -0.036 0.000 1.065 224 V CA 0.568 62.839 62.300 -0.048 0.000 1.116 224 V CB -0.150 31.642 31.823 -0.052 0.000 0.968 224 V HN 0.532 nan 8.190 nan 0.000 0.487 225 R N 2.286 122.726 120.500 -0.101 0.000 2.950 225 R HA 0.498 4.838 4.340 -0.000 0.000 0.253 225 R C -0.822 175.322 176.300 -0.260 0.000 1.168 225 R CA -1.033 54.995 56.100 -0.119 0.000 1.014 225 R CB 1.249 31.529 30.300 -0.034 0.000 1.228 225 R HN 0.628 nan 8.270 nan 0.000 0.487 226 N N 1.550 120.095 118.700 -0.259 0.000 2.448 226 N HA 0.025 4.765 4.740 -0.000 0.000 0.279 226 N C 0.035 175.365 175.510 -0.299 0.000 1.025 226 N CA -0.172 52.742 53.050 -0.226 0.000 0.898 226 N CB 1.882 40.347 38.487 -0.036 0.000 1.303 226 N HN 0.661 nan 8.380 nan 0.000 0.495 227 Q N 2.094 121.616 119.800 -0.463 0.000 2.436 227 Q HA -0.009 4.331 4.340 -0.000 0.000 0.209 227 Q C -0.268 175.844 176.000 0.188 0.000 0.965 227 Q CA 0.666 56.351 55.803 -0.196 0.000 0.910 227 Q CB 0.153 28.779 28.738 -0.187 0.000 0.980 227 Q HN 0.527 nan 8.270 nan 0.000 0.491 228 E N 0.471 120.701 120.200 0.050 0.000 3.333 228 E HA -0.233 4.116 4.350 -0.000 0.000 0.342 228 E C -0.361 176.217 176.600 -0.037 0.000 1.501 228 E CA 1.643 58.045 56.400 0.005 0.000 1.770 228 E CB -1.510 28.211 29.700 0.036 0.000 1.817 228 E HN 0.321 nan 8.360 nan 0.000 0.485 229 S N 0.302 115.980 115.700 -0.036 0.000 3.266 229 S HA 0.377 4.847 4.470 -0.000 0.000 0.209 229 S C -0.104 174.485 174.600 -0.019 0.000 1.409 229 S CA 0.013 58.181 58.200 -0.053 0.000 1.179 229 S CB -0.351 62.810 63.200 -0.065 0.000 1.218 229 S HN 0.447 nan 8.310 nan 0.000 0.514 230 c N 0.673 119.293 118.600 0.034 0.000 2.811 230 c HA 0.668 5.238 4.570 -0.000 0.000 0.352 230 c C 0.888 175.042 174.090 0.108 0.000 1.098 230 c CA -0.663 55.711 56.329 0.074 0.000 1.295 230 c CB 0.467 43.052 42.510 0.125 0.000 1.758 230 c HN 0.610 nan 8.230 nan 0.000 0.488 231 G N 3.860 112.715 108.800 0.091 0.000 3.197 231 G HA2 0.303 4.263 3.960 -0.000 0.000 0.257 231 G HA3 0.303 4.263 3.960 -0.000 0.000 0.257 231 G C 0.811 175.831 174.900 0.200 0.000 0.835 231 G CA 0.530 45.701 45.100 0.118 0.000 2.001 231 G HN 1.365 nan 8.290 nan 0.000 0.625 232 S N -1.264 114.523 115.700 0.145 0.000 2.574 232 S HA -0.012 4.458 4.470 -0.000 0.000 0.242 232 S C 2.084 176.598 174.600 -0.143 0.000 0.982 232 S CA 0.185 58.330 58.200 -0.093 0.000 0.977 232 S CB -0.847 62.357 63.200 0.006 0.000 0.814 232 S HN 0.612 nan 8.310 nan 0.000 0.464 233 C N 1.373 120.709 119.300 0.060 0.000 2.398 233 C HA -0.163 4.297 4.460 -0.000 0.000 0.276 233 C C 2.486 177.405 174.990 -0.119 0.000 1.222 233 C CA 1.020 60.058 59.018 0.033 0.000 1.746 233 C CB -2.329 25.439 27.740 0.046 0.000 2.039 233 C HN 0.800 nan 8.230 nan 0.000 0.470 234 Y N 2.560 122.782 120.300 -0.130 0.000 2.241 234 Y HA -0.134 4.416 4.550 -0.000 0.000 0.286 234 Y C 2.581 178.393 175.900 -0.147 0.000 1.166 234 Y CA 1.459 59.452 58.100 -0.179 0.000 1.203 234 Y CB -1.389 36.919 38.460 -0.252 0.000 0.977 234 Y HN 0.344 nan 8.280 nan 0.000 0.529 235 S N -0.039 115.052 115.700 -1.014 0.000 2.371 235 S HA -0.104 4.366 4.470 -0.000 0.000 0.224 235 S C 1.674 175.919 174.600 -0.591 0.000 1.029 235 S CA 1.149 58.841 58.200 -0.846 0.000 0.978 235 S CB -0.656 61.898 63.200 -1.078 0.000 0.833 235 S HN 0.464 nan 8.310 nan 0.000 0.466 236 F N 1.862 121.560 119.950 -0.420 0.000 2.206 236 F HA 0.163 4.689 4.527 -0.000 0.000 0.298 236 F C 2.603 178.252 175.800 -0.251 0.000 1.090 236 F CA 0.793 58.599 58.000 -0.324 0.000 1.323 236 F CB -0.775 38.038 39.000 -0.312 0.000 1.028 236 F HN 0.263 nan 8.300 nan 0.000 0.492 237 A N -0.543 122.237 122.820 -0.066 0.000 1.902 237 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 237 A C 2.385 179.911 177.584 -0.097 0.000 1.181 237 A CA 2.088 54.071 52.037 -0.089 0.000 0.623 237 A CB -1.104 17.834 19.000 -0.105 0.000 0.818 237 A HN 0.301 nan 8.150 nan 0.000 0.443 238 S N -0.037 115.592 115.700 -0.117 0.000 2.343 238 S HA -0.110 4.360 4.470 -0.000 0.000 0.219 238 S C 1.844 176.362 174.600 -0.138 0.000 1.033 238 S CA 1.633 59.765 58.200 -0.113 0.000 1.014 238 S CB -0.512 62.627 63.200 -0.102 0.000 0.915 238 S HN 0.510 nan 8.310 nan 0.000 0.435 239 L N 0.927 122.038 121.223 -0.187 0.000 2.141 239 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 239 L C 2.722 179.503 176.870 -0.149 0.000 1.094 239 L CA 1.018 55.742 54.840 -0.193 0.000 0.763 239 L CB -1.114 40.782 42.059 -0.273 0.000 0.908 239 L HN 0.416 nan 8.230 nan 0.000 0.437 240 G N 0.167 108.897 108.800 -0.117 0.000 2.432 240 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 240 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 240 G C 1.654 176.511 174.900 -0.072 0.000 1.135 240 G CA 0.935 45.992 45.100 -0.073 0.000 0.767 240 G HN 0.321 nan 8.290 nan 0.000 0.550 241 M N -0.050 119.499 119.600 -0.086 0.000 2.123 241 M HA 0.145 4.625 4.480 -0.000 0.000 0.263 241 M C 2.364 178.602 176.300 -0.104 0.000 1.069 241 M CA 1.212 56.459 55.300 -0.089 0.000 1.133 241 M CB -0.197 32.349 32.600 -0.091 0.000 1.356 241 M HN 0.145 nan 8.290 nan 0.000 0.415 242 L N 0.119 121.275 121.223 -0.111 0.000 2.042 242 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 242 L C 2.274 179.074 176.870 -0.117 0.000 1.076 242 L CA 1.638 56.411 54.840 -0.112 0.000 0.749 242 L CB -1.021 40.962 42.059 -0.126 0.000 0.893 242 L HN 0.426 nan 8.230 nan 0.000 0.432 243 E N 0.262 120.389 120.200 -0.122 0.000 2.051 243 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 243 E C 2.332 178.895 176.600 -0.062 0.000 0.991 243 E CA 1.275 57.610 56.400 -0.107 0.000 0.799 243 E CB -0.179 29.464 29.700 -0.095 0.000 0.748 243 E HN 0.496 nan 8.360 nan 0.000 0.449 244 A N 1.274 124.058 122.820 -0.060 0.000 1.898 244 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 244 A C 2.044 179.551 177.584 -0.128 0.000 1.181 244 A CA 1.154 53.158 52.037 -0.056 0.000 0.620 244 A CB -0.328 18.629 19.000 -0.072 0.000 0.819 244 A HN 0.055 nan 8.150 nan 0.000 0.442 245 R N -0.634 119.772 120.500 -0.158 0.000 2.120 245 R HA 0.006 4.346 4.340 -0.000 0.000 0.234 245 R C 1.876 178.119 176.300 -0.095 0.000 1.123 245 R CA 1.333 57.328 56.100 -0.175 0.000 0.975 245 R CB -0.416 29.802 30.300 -0.136 0.000 0.866 245 R HN 0.563 nan 8.270 nan 0.000 0.446 246 I N 0.305 120.844 120.570 -0.051 0.000 2.353 246 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 246 I C 2.319 178.455 176.117 0.033 0.000 1.119 246 I CA 1.193 62.492 61.300 -0.001 0.000 1.417 246 I CB -0.134 37.866 38.000 -0.001 0.000 1.078 246 I HN 0.123 nan 8.210 nan 0.000 0.421 247 R N 0.593 121.121 120.500 0.047 0.000 2.075 247 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 247 R C 2.296 178.740 176.300 0.239 0.000 1.126 247 R CA 1.310 57.495 56.100 0.142 0.000 0.963 247 R CB -0.286 30.119 30.300 0.175 0.000 0.858 247 R HN 0.333 nan 8.270 nan 0.000 0.435 248 I N 0.861 121.487 120.570 0.093 0.000 2.179 248 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 248 I C 2.223 178.337 176.117 -0.004 0.000 1.088 248 I CA 1.302 62.536 61.300 -0.110 0.000 1.357 248 I CB -0.252 37.427 38.000 -0.534 0.000 1.051 248 I HN 0.142 nan 8.210 nan 0.000 0.409 249 L N 0.278 121.495 121.223 -0.009 0.000 2.127 249 L HA -0.193 4.146 4.340 -0.000 0.000 0.211 249 L C 2.143 179.052 176.870 0.066 0.000 1.089 249 L CA 1.857 56.712 54.840 0.026 0.000 0.757 249 L CB -0.714 41.359 42.059 0.023 0.000 0.899 249 L HN 0.447 nan 8.230 nan 0.000 0.434 250 T N -4.664 109.944 114.554 0.090 0.000 3.214 250 T HA 0.130 4.479 4.350 -0.000 0.000 0.264 250 T C 0.818 175.594 174.700 0.127 0.000 1.012 250 T CA -0.031 62.127 62.100 0.097 0.000 0.901 250 T CB -0.262 68.657 68.868 0.085 0.000 1.070 250 T HN 0.299 nan 8.240 nan 0.000 0.561 251 N N 2.603 121.416 118.700 0.189 0.000 2.678 251 N HA -0.289 4.451 4.740 -0.000 0.000 0.249 251 N C 0.167 175.774 175.510 0.162 0.000 1.119 251 N CA 1.130 54.322 53.050 0.235 0.000 0.718 251 N CB -1.777 36.804 38.487 0.157 0.000 1.060 251 N HN 0.638 nan 8.380 nan 0.000 0.552 252 N N -3.133 115.663 118.700 0.161 0.000 2.948 252 N HA -0.189 4.551 4.740 -0.000 0.000 0.239 252 N C 0.522 176.061 175.510 0.049 0.000 0.954 252 N CA 1.297 54.391 53.050 0.074 0.000 0.941 252 N CB -1.770 36.702 38.487 -0.025 0.000 1.101 252 N HN 0.699 nan 8.380 nan 0.000 0.579 253 S N -0.894 114.842 115.700 0.061 0.000 2.555 253 S HA 0.010 4.480 4.470 -0.000 0.000 0.230 253 S C 0.606 175.236 174.600 0.051 0.000 0.978 253 S CA 0.504 58.732 58.200 0.047 0.000 0.934 253 S CB 0.403 63.632 63.200 0.049 0.000 0.766 253 S HN 0.349 nan 8.310 nan 0.000 0.533 254 Q N 1.524 121.361 119.800 0.061 0.000 2.320 254 Q HA 0.361 4.701 4.340 -0.000 0.000 0.268 254 Q C -0.999 175.030 176.000 0.049 0.000 1.023 254 Q CA -0.225 55.617 55.803 0.065 0.000 0.744 254 Q CB 1.877 30.667 28.738 0.088 0.000 1.246 254 Q HN 0.460 nan 8.270 nan 0.000 0.462 255 T N -1.208 113.365 114.554 0.031 0.000 3.516 255 T HA 0.337 4.687 4.350 -0.000 0.000 0.245 255 T C -2.027 172.664 174.700 -0.014 0.000 1.077 255 T CA -1.308 60.798 62.100 0.010 0.000 1.222 255 T CB 0.022 68.896 68.868 0.011 0.000 1.045 255 T HN 0.285 nan 8.240 nan 0.000 0.585 256 P HA 0.377 nan 4.420 nan 0.000 0.272 256 P C -0.611 176.616 177.300 -0.123 0.000 1.223 256 P CA -0.542 62.502 63.100 -0.093 0.000 0.784 256 P CB 0.976 32.549 31.700 -0.212 0.000 0.923 257 I N 2.606 123.112 120.570 -0.106 0.000 2.382 257 I HA 0.296 4.466 4.170 -0.000 0.000 0.286 257 I C 0.704 176.739 176.117 -0.136 0.000 1.002 257 I CA -0.798 60.442 61.300 -0.099 0.000 1.135 257 I CB 1.068 39.041 38.000 -0.046 0.000 1.288 257 I HN 0.287 nan 8.210 nan 0.000 0.448 258 L N 3.702 124.814 121.223 -0.184 0.000 2.439 258 L HA 0.363 4.703 4.340 -0.000 0.000 0.259 258 L C 0.868 177.625 176.870 -0.189 0.000 1.129 258 L CA -0.488 54.229 54.840 -0.204 0.000 0.803 258 L CB 1.076 42.984 42.059 -0.252 0.000 1.161 258 L HN 0.574 nan 8.230 nan 0.000 0.462 259 S N 1.975 117.576 115.700 -0.165 0.000 2.415 259 S HA 0.297 4.767 4.470 -0.000 0.000 0.313 259 S C -1.428 172.986 174.600 -0.309 0.000 1.067 259 S CA -1.499 56.592 58.200 -0.181 0.000 1.099 259 S CB 0.772 63.937 63.200 -0.058 0.000 0.991 259 S HN 0.397 nan 8.310 nan 0.000 0.491 260 P HA -0.110 nan 4.420 nan 0.000 0.221 260 P C 1.203 178.222 177.300 -0.469 0.000 1.150 260 P CA 0.727 63.404 63.100 -0.704 0.000 0.800 260 P CB 0.293 31.126 31.700 -1.446 0.000 0.787 261 Q N 0.770 120.365 119.800 -0.342 0.000 2.119 261 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 261 Q C 2.373 177.925 176.000 -0.747 0.000 0.972 261 Q CA 1.444 56.966 55.803 -0.468 0.000 0.847 261 Q CB -0.964 27.392 28.738 -0.637 0.000 0.903 261 Q HN 0.093 nan 8.270 nan 0.000 0.433 262 E N -0.533 119.327 120.200 -0.566 0.000 2.110 262 E HA -0.131 4.218 4.350 -0.000 0.000 0.193 262 E C 1.810 178.293 176.600 -0.196 0.000 0.988 262 E CA 1.314 57.586 56.400 -0.214 0.000 0.804 262 E CB -0.023 29.709 29.700 0.052 0.000 0.745 262 E HN 0.304 nan 8.360 nan 0.000 0.458 263 V N 0.424 120.175 119.914 -0.272 0.000 2.307 263 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 263 V C 2.689 178.622 176.094 -0.269 0.000 1.045 263 V CA 1.356 63.451 62.300 -0.342 0.000 1.024 263 V CB -0.389 31.231 31.823 -0.339 0.000 0.651 263 V HN 0.098 nan 8.190 nan 0.000 0.449 264 V N -0.077 119.698 119.914 -0.232 0.000 2.295 264 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 264 V C 2.493 178.524 176.094 -0.104 0.000 1.049 264 V CA 2.521 64.750 62.300 -0.118 0.000 1.024 264 V CB -0.461 31.304 31.823 -0.097 0.000 0.648 264 V HN 0.562 nan 8.190 nan 0.000 0.447 265 S N -1.804 113.804 115.700 -0.153 0.000 2.439 265 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 265 S C 1.743 176.333 174.600 -0.015 0.000 1.029 265 S CA 1.304 59.474 58.200 -0.051 0.000 0.946 265 S CB -0.080 63.135 63.200 0.026 0.000 0.797 265 S HN 0.668 nan 8.310 nan 0.000 0.504 266 c N 0.605 119.172 118.600 -0.054 0.000 2.935 266 c HA 0.364 4.934 4.570 -0.000 0.000 0.308 266 c C 1.402 175.379 174.090 -0.187 0.000 1.263 266 c CA -0.927 55.364 56.329 -0.064 0.000 1.738 266 c CB -0.639 41.884 42.510 0.021 0.000 2.237 266 c HN 0.452 nan 8.230 nan 0.000 0.600 267 S N 2.091 117.567 115.700 -0.374 0.000 2.510 267 S HA 0.209 4.679 4.470 -0.000 0.000 0.279 267 S C -1.639 172.796 174.600 -0.274 0.000 1.284 267 S CA -0.585 57.252 58.200 -0.605 0.000 1.059 267 S CB 0.793 63.347 63.200 -1.076 0.000 0.901 267 S HN 0.278 nan 8.310 nan 0.000 0.491 268 P HA 0.146 nan 4.420 nan 0.000 0.251 268 P C 0.035 177.484 177.300 0.248 0.000 1.223 268 P CA 0.525 63.622 63.100 -0.005 0.000 0.796 268 P CB 0.018 31.700 31.700 -0.030 0.000 1.068 269 Y N -0.833 119.527 120.300 0.100 0.000 2.490 269 Y HA 0.413 4.963 4.550 -0.000 0.000 0.281 269 Y C 1.185 177.284 175.900 0.332 0.000 1.174 269 Y CA -0.883 57.339 58.100 0.202 0.000 1.295 269 Y CB 0.335 38.778 38.460 -0.029 0.000 1.062 269 Y HN -0.077 nan 8.280 nan 0.000 0.522 270 A N -0.160 122.833 122.820 0.287 0.000 2.530 270 A HA 0.588 4.908 4.320 -0.000 0.000 0.288 270 A C -0.612 176.987 177.584 0.026 0.000 1.172 270 A CA -0.798 51.286 52.037 0.079 0.000 0.733 270 A CB 1.189 20.146 19.000 -0.072 0.000 1.320 270 A HN 0.082 nan 8.150 nan 0.000 0.419 271 Q N 0.431 120.178 119.800 -0.089 0.000 2.241 271 Q HA 0.450 4.790 4.340 -0.000 0.000 0.296 271 Q C 0.909 176.914 176.000 0.008 0.000 0.889 271 Q CA 0.744 56.520 55.803 -0.046 0.000 1.089 271 Q CB 0.433 29.114 28.738 -0.095 0.000 1.195 271 Q HN 1.698 nan 8.270 nan 0.000 0.451 272 G N 0.176 109.014 108.800 0.063 0.000 2.622 272 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.307 272 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.307 272 G C 0.955 175.941 174.900 0.143 0.000 1.226 272 G CA 0.179 45.330 45.100 0.086 0.000 0.997 272 G HN 0.468 nan 8.290 nan 0.000 0.551 273 c N 1.245 119.894 118.600 0.081 0.000 2.539 273 c HA 0.264 4.834 4.570 -0.000 0.000 0.271 273 c C 1.508 175.644 174.090 0.076 0.000 1.412 273 c CA 0.703 57.086 56.329 0.090 0.000 1.729 273 c CB -1.023 41.513 42.510 0.042 0.000 1.739 273 c HN 0.528 nan 8.230 nan 0.000 0.570 274 D N 0.673 121.103 120.400 0.050 0.000 2.395 274 D HA 0.301 4.941 4.640 -0.000 0.000 0.226 274 D C 1.062 177.339 176.300 -0.038 0.000 1.146 274 D CA 0.759 54.761 54.000 0.003 0.000 0.830 274 D CB 0.314 41.102 40.800 -0.019 0.000 0.958 274 D HN 0.575 nan 8.370 nan 0.000 0.501 275 G N -0.595 108.204 108.800 -0.002 0.000 2.663 275 G HA2 0.282 4.242 3.960 -0.000 0.000 0.686 275 G HA3 0.282 4.242 3.960 -0.000 0.000 0.686 275 G C -0.102 174.320 174.900 -0.797 0.000 1.288 275 G CA -0.673 44.297 45.100 -0.216 0.000 0.836 275 G HN 0.511 nan 8.290 nan 0.000 0.584 276 G N -1.531 106.452 108.800 -1.363 0.000 2.430 276 G HA2 0.755 4.715 3.960 -0.000 0.000 0.300 276 G HA3 0.755 4.715 3.960 -0.000 0.000 0.300 276 G C -1.748 172.380 174.900 -1.286 0.000 1.330 276 G CA -0.398 43.794 45.100 -1.513 0.000 0.813 276 G HN 1.257 nan 8.290 nan 0.000 0.487 277 F N -0.191 119.597 119.950 -0.269 0.000 2.561 277 F HA 0.501 5.028 4.527 -0.000 0.000 0.313 277 F C -1.672 174.168 175.800 0.066 0.000 1.126 277 F CA -1.670 56.315 58.000 -0.025 0.000 0.918 277 F CB 2.800 41.818 39.000 0.031 0.000 1.199 277 F HN 0.230 nan 8.300 nan 0.000 0.444 278 P HA -0.275 nan 4.420 nan 0.000 0.216 278 P C 1.692 179.023 177.300 0.051 0.000 1.157 278 P CA 1.661 64.828 63.100 0.112 0.000 0.880 278 P CB -0.058 31.692 31.700 0.083 0.000 0.791 279 Y N -0.009 120.270 120.300 -0.037 0.000 2.181 279 Y HA -0.219 4.331 4.550 -0.000 0.000 0.284 279 Y C 1.911 177.647 175.900 -0.273 0.000 1.179 279 Y CA 1.582 59.558 58.100 -0.207 0.000 1.179 279 Y CB -0.792 37.503 38.460 -0.274 0.000 0.973 279 Y HN -0.143 nan 8.280 nan 0.000 0.519 280 L N -0.923 120.298 121.223 -0.003 0.000 2.509 280 L HA -0.084 4.256 4.340 -0.000 0.000 0.222 280 L C 1.446 178.283 176.870 -0.055 0.000 1.123 280 L CA -0.139 54.594 54.840 -0.177 0.000 0.856 280 L CB -0.036 41.944 42.059 -0.131 0.000 0.985 280 L HN 0.278 nan 8.230 nan 0.000 0.456 281 I N -0.500 120.066 120.570 -0.006 0.000 3.341 281 I HA 0.081 4.251 4.170 -0.000 0.000 0.243 281 I C 2.614 178.716 176.117 -0.025 0.000 1.094 281 I CA 1.079 62.418 61.300 0.066 0.000 1.507 281 I CB -1.358 36.702 38.000 0.100 0.000 1.441 281 I HN 0.014 nan 8.210 nan 0.000 0.465 282 A N 0.879 123.642 122.820 -0.094 0.000 2.019 282 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 282 A C 2.112 179.546 177.584 -0.251 0.000 1.164 282 A CA 1.940 53.893 52.037 -0.140 0.000 0.644 282 A CB -1.083 17.837 19.000 -0.133 0.000 0.805 282 A HN 0.478 nan 8.150 nan 0.000 0.449 283 G N -0.884 107.639 108.800 -0.462 0.000 2.549 283 G HA2 0.042 4.002 3.960 -0.000 0.000 0.219 283 G HA3 0.042 4.002 3.960 -0.000 0.000 0.219 283 G C 1.421 175.543 174.900 -1.298 0.000 1.677 283 G CA 0.569 45.054 45.100 -1.024 0.000 0.929 283 G HN 0.387 nan 8.290 nan 0.000 0.549 284 K N -0.890 118.640 120.400 -1.451 0.000 2.044 284 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 284 K C 2.210 178.720 176.600 -0.149 0.000 1.049 284 K CA 1.696 57.502 56.287 -0.802 0.000 0.927 284 K CB -0.437 31.622 32.500 -0.734 0.000 0.713 284 K HN 0.365 nan 8.250 nan 0.000 0.443 285 Y N 0.377 120.664 120.300 -0.022 0.000 2.181 285 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 285 Y C 2.004 177.932 175.900 0.047 0.000 1.146 285 Y CA 1.667 59.888 58.100 0.202 0.000 1.164 285 Y CB -0.209 38.344 38.460 0.155 0.000 0.982 285 Y HN 0.191 nan 8.280 nan 0.000 0.515 286 A N -0.079 122.706 122.820 -0.058 0.000 1.933 286 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 286 A C 2.187 179.712 177.584 -0.098 0.000 1.175 286 A CA 1.828 53.782 52.037 -0.139 0.000 0.628 286 A CB -0.860 18.087 19.000 -0.089 0.000 0.814 286 A HN 0.668 nan 8.150 nan 0.000 0.444 287 Q N -0.509 119.261 119.800 -0.050 0.000 2.046 287 Q HA -0.200 4.139 4.340 -0.000 0.000 0.200 287 Q C 1.248 177.307 176.000 0.100 0.000 0.975 287 Q CA 1.825 57.685 55.803 0.094 0.000 0.836 287 Q CB -0.092 28.729 28.738 0.139 0.000 0.896 287 Q HN 0.600 nan 8.270 nan 0.000 0.428 288 D N -0.697 119.662 120.400 -0.068 0.000 2.091 288 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 288 D C 1.305 177.301 176.300 -0.507 0.000 0.980 288 D CA 1.240 55.068 54.000 -0.287 0.000 0.831 288 D CB -0.064 40.543 40.800 -0.320 0.000 0.987 288 D HN 0.320 nan 8.370 nan 0.000 0.460 289 F N -0.255 119.570 119.950 -0.208 0.000 2.712 289 F HA 0.367 4.894 4.527 -0.000 0.000 0.297 289 F C 1.391 176.872 175.800 -0.531 0.000 1.114 289 F CA 0.246 58.032 58.000 -0.357 0.000 1.305 289 F CB 0.591 39.184 39.000 -0.678 0.000 1.086 289 F HN -0.014 nan 8.300 nan 0.000 0.599 290 G N 1.265 109.693 108.800 -0.621 0.000 2.787 290 G HA2 0.015 3.975 3.960 -0.000 0.000 0.685 290 G HA3 0.015 3.975 3.960 -0.000 0.000 0.685 290 G C -0.900 173.748 174.900 -0.420 0.000 1.437 290 G CA -0.706 43.855 45.100 -0.898 0.000 0.872 290 G HN 0.632 nan 8.290 nan 0.000 0.566 291 V N -1.314 118.460 119.914 -0.234 0.000 2.919 291 V HA 0.948 5.067 4.120 -0.000 0.000 0.316 291 V C 0.907 177.011 176.094 0.017 0.000 1.077 291 V CA -0.098 62.184 62.300 -0.030 0.000 0.977 291 V CB 1.364 33.176 31.823 -0.018 0.000 1.039 291 V HN 2.304 nan 8.190 nan 0.000 0.441 292 V N -0.290 119.650 119.914 0.042 0.000 3.096 292 V HA 0.680 4.800 4.120 -0.000 0.000 0.319 292 V C -0.008 176.106 176.094 0.033 0.000 1.103 292 V CA -0.794 61.558 62.300 0.087 0.000 1.016 292 V CB 1.435 33.312 31.823 0.090 0.000 1.090 292 V HN 1.021 nan 8.190 nan 0.000 0.449 293 E N 0.216 120.456 120.200 0.066 0.000 2.392 293 E HA 0.092 4.442 4.350 -0.000 0.000 0.259 293 E C 0.717 177.327 176.600 0.017 0.000 1.108 293 E CA 0.201 56.605 56.400 0.007 0.000 0.916 293 E CB 1.070 30.802 29.700 0.053 0.000 0.989 293 E HN 0.901 nan 8.360 nan 0.000 0.432 294 E N 2.335 122.529 120.200 -0.010 0.000 2.033 294 E HA -0.327 4.023 4.350 -0.000 0.000 0.199 294 E C 1.579 178.217 176.600 0.064 0.000 1.011 294 E CA 2.286 58.694 56.400 0.013 0.000 0.815 294 E CB -0.322 29.378 29.700 0.001 0.000 0.755 294 E HN 0.603 nan 8.360 nan 0.000 0.451 295 N N -0.864 117.869 118.700 0.054 0.000 2.184 295 N HA -0.237 4.502 4.740 -0.000 0.000 0.190 295 N C 1.828 177.382 175.510 0.073 0.000 1.011 295 N CA 1.649 54.734 53.050 0.060 0.000 0.867 295 N CB -0.631 37.883 38.487 0.045 0.000 0.993 295 N HN 0.404 nan 8.380 nan 0.000 0.433 296 c N -1.279 117.371 118.600 0.085 0.000 2.432 296 c HA 0.152 4.722 4.570 -0.000 0.000 0.280 296 c C 0.606 174.786 174.090 0.150 0.000 1.353 296 c CA 0.220 56.601 56.329 0.086 0.000 1.766 296 c CB -1.298 41.265 42.510 0.089 0.000 1.924 296 c HN 0.501 nan 8.230 nan 0.000 0.509 297 F N 0.972 120.921 119.950 -0.001 0.000 3.282 297 F HA 0.311 4.838 4.527 -0.000 0.000 0.398 297 F C -2.616 173.194 175.800 0.016 0.000 1.205 297 F CA -1.746 56.254 58.000 0.000 0.000 1.273 297 F CB 0.781 39.775 39.000 -0.009 0.000 2.153 297 F HN -0.033 nan 8.300 nan 0.000 0.680 298 P HA -0.134 nan 4.420 nan 0.000 0.266 298 P C -1.133 176.261 177.300 0.157 0.000 1.193 298 P CA 0.491 63.703 63.100 0.187 0.000 0.770 298 P CB 0.315 32.106 31.700 0.151 0.000 0.836 299 Y N 2.479 122.766 120.300 -0.022 0.000 2.377 299 Y HA 0.227 4.777 4.550 -0.000 0.000 0.330 299 Y C 1.351 177.244 175.900 -0.012 0.000 1.108 299 Y CA 0.656 58.719 58.100 -0.062 0.000 1.308 299 Y CB 0.445 38.899 38.460 -0.011 0.000 1.216 299 Y HN 0.409 nan 8.280 nan 0.000 0.518 300 T N 1.724 115.940 114.554 -0.564 0.000 3.058 300 T HA 0.415 4.765 4.350 -0.000 0.000 0.278 300 T C 0.836 175.159 174.700 -0.630 0.000 0.974 300 T CA 0.106 61.941 62.100 -0.442 0.000 0.893 300 T CB -0.297 68.454 68.868 -0.195 0.000 1.138 300 T HN 1.352 nan 8.240 nan 0.000 0.529 301 A N 0.924 122.979 122.820 -1.276 0.000 2.826 301 A HA -0.081 4.239 4.320 -0.000 0.000 0.274 301 A C 0.673 178.071 177.584 -0.311 0.000 1.443 301 A CA 1.159 52.741 52.037 -0.758 0.000 0.833 301 A CB -2.706 16.051 19.000 -0.404 0.000 1.023 301 A HN 1.484 nan 8.150 nan 0.000 0.600 302 T N -3.505 110.884 114.554 -0.275 0.000 2.901 302 T HA 0.628 4.978 4.350 -0.000 0.000 0.293 302 T C -0.492 174.154 174.700 -0.090 0.000 1.084 302 T CA -0.275 61.745 62.100 -0.134 0.000 1.008 302 T CB 1.663 70.468 68.868 -0.104 0.000 1.170 302 T HN 0.098 nan 8.240 nan 0.000 0.509 303 D N 1.633 122.005 120.400 -0.046 0.000 3.032 303 D HA 0.383 5.023 4.640 -0.000 0.000 0.241 303 D C 0.914 177.210 176.300 -0.008 0.000 1.196 303 D CA 0.044 54.030 54.000 -0.023 0.000 0.927 303 D CB -0.360 40.436 40.800 -0.007 0.000 1.129 303 D HN 0.806 nan 8.370 nan 0.000 0.458 304 A N 1.548 124.363 122.820 -0.008 0.000 2.492 304 A HA 0.270 4.590 4.320 -0.000 0.000 0.236 304 A C -2.009 175.637 177.584 0.102 0.000 1.078 304 A CA -0.757 51.311 52.037 0.053 0.000 0.773 304 A CB -0.074 18.986 19.000 0.101 0.000 1.023 304 A HN 0.091 nan 8.150 nan 0.000 0.504 305 P HA 0.119 nan 4.420 nan 0.000 0.270 305 P C -0.372 177.027 177.300 0.165 0.000 1.223 305 P CA -0.330 62.823 63.100 0.089 0.000 0.785 305 P CB 0.397 32.121 31.700 0.040 0.000 0.923 306 c N 3.892 122.557 118.600 0.108 0.000 2.311 306 c HA 0.259 4.829 4.570 -0.000 0.000 0.357 306 c C -0.076 174.007 174.090 -0.011 0.000 1.086 306 c CA -0.068 56.346 56.329 0.143 0.000 1.486 306 c CB -2.493 40.063 42.510 0.076 0.000 1.974 306 c HN 0.360 nan 8.230 nan 0.000 0.508 307 K N 6.810 127.089 120.400 -0.202 0.000 2.865 307 K HA 0.308 4.628 4.320 -0.000 0.000 0.215 307 K C -2.642 173.518 176.600 -0.734 0.000 1.120 307 K CA -0.723 55.353 56.287 -0.351 0.000 1.037 307 K CB 1.315 33.668 32.500 -0.246 0.000 1.233 307 K HN 0.525 nan 8.250 nan 0.000 0.577 308 P HA 0.243 nan 4.420 nan 0.000 0.280 308 P C -0.497 176.629 177.300 -0.290 0.000 1.272 308 P CA -0.668 62.080 63.100 -0.587 0.000 0.819 308 P CB 1.152 32.745 31.700 -0.179 0.000 1.122 309 K N 0.215 120.501 120.400 -0.190 0.000 2.339 309 K HA 0.013 4.333 4.320 -0.000 0.000 0.260 309 K C 0.548 177.099 176.600 -0.082 0.000 0.989 309 K CA 0.411 56.633 56.287 -0.110 0.000 0.888 309 K CB 0.160 32.627 32.500 -0.056 0.000 0.983 309 K HN 0.456 nan 8.250 nan 0.000 0.515 310 E N 1.268 121.431 120.200 -0.062 0.000 2.266 310 E HA 0.020 4.370 4.350 -0.000 0.000 0.277 310 E C -0.648 175.934 176.600 -0.030 0.000 1.018 310 E CA -0.364 56.007 56.400 -0.048 0.000 0.840 310 E CB 0.561 30.233 29.700 -0.046 0.000 1.082 310 E HN 0.419 nan 8.360 nan 0.000 0.395 311 N N 1.060 119.745 118.700 -0.025 0.000 2.725 311 N HA -0.184 4.555 4.740 -0.000 0.000 0.251 311 N C -0.940 174.567 175.510 -0.004 0.000 1.031 311 N CA 0.476 53.518 53.050 -0.014 0.000 0.720 311 N CB -2.151 36.327 38.487 -0.014 0.000 0.930 311 N HN 0.318 nan 8.380 nan 0.000 0.543 312 c N 0.319 118.921 118.600 0.002 0.000 2.604 312 c HA 0.366 4.936 4.570 -0.000 0.000 0.396 312 c C 1.608 175.710 174.090 0.020 0.000 1.282 312 c CA -1.050 55.290 56.329 0.019 0.000 2.292 312 c CB 0.150 42.681 42.510 0.036 0.000 2.633 312 c HN 0.520 nan 8.230 nan 0.000 0.620 313 L N 3.119 124.355 121.223 0.021 0.000 2.485 313 L HA 0.278 4.618 4.340 -0.000 0.000 0.275 313 L C 0.293 177.163 176.870 0.000 0.000 1.207 313 L CA 1.133 55.960 54.840 -0.021 0.000 0.855 313 L CB 0.138 42.160 42.059 -0.062 0.000 1.114 313 L HN 0.648 nan 8.230 nan 0.000 0.485 314 R N 3.725 124.190 120.500 -0.058 0.000 2.740 314 R HA 0.475 4.815 4.340 -0.000 0.000 0.282 314 R C -1.555 174.630 176.300 -0.193 0.000 0.969 314 R CA -0.762 55.293 56.100 -0.075 0.000 0.918 314 R CB 1.537 31.746 30.300 -0.153 0.000 1.175 314 R HN 0.479 nan 8.270 nan 0.000 0.464 315 Y N 0.844 120.984 120.300 -0.267 0.000 2.446 315 Y HA 0.421 4.971 4.550 -0.000 0.000 0.338 315 Y C -0.388 175.283 175.900 -0.382 0.000 1.055 315 Y CA -0.587 57.416 58.100 -0.161 0.000 1.101 315 Y CB 1.285 39.691 38.460 -0.091 0.000 1.221 315 Y HN 0.424 nan 8.280 nan 0.000 0.460 316 Y N -0.695 119.658 120.300 0.088 0.000 2.602 316 Y HA 0.581 5.130 4.550 -0.000 0.000 0.342 316 Y C -0.178 175.733 175.900 0.019 0.000 1.029 316 Y CA -1.136 56.974 58.100 0.017 0.000 1.080 316 Y CB 2.114 40.558 38.460 -0.028 0.000 1.284 316 Y HN 0.359 nan 8.280 nan 0.000 0.485 317 S N 0.326 116.123 115.700 0.161 0.000 2.433 317 S HA 0.146 4.616 4.470 -0.000 0.000 0.310 317 S C 0.626 175.299 174.600 0.122 0.000 1.097 317 S CA -0.580 57.679 58.200 0.100 0.000 1.103 317 S CB 1.147 64.373 63.200 0.043 0.000 0.992 317 S HN 0.783 nan 8.310 nan 0.000 0.469 318 S N 2.013 117.760 115.700 0.078 0.000 2.436 318 S HA 0.075 4.545 4.470 -0.000 0.000 0.228 318 S C 0.446 175.064 174.600 0.031 0.000 1.014 318 S CA 0.397 58.623 58.200 0.043 0.000 0.950 318 S CB -0.046 63.163 63.200 0.014 0.000 0.784 318 S HN 0.689 nan 8.310 nan 0.000 0.504 319 E N -0.481 119.748 120.200 0.049 0.000 2.407 319 E HA 0.586 4.936 4.350 -0.000 0.000 0.279 319 E C -1.795 174.830 176.600 0.041 0.000 1.012 319 E CA -1.064 55.330 56.400 -0.011 0.000 0.800 319 E CB 1.314 31.012 29.700 -0.004 0.000 1.276 319 E HN 0.418 nan 8.360 nan 0.000 0.452 320 Y N 0.447 120.679 120.300 -0.114 0.000 2.565 320 Y HA 0.750 5.300 4.550 -0.000 0.000 0.330 320 Y C -1.587 174.165 175.900 -0.246 0.000 1.150 320 Y CA -1.231 56.646 58.100 -0.372 0.000 1.055 320 Y CB 0.722 38.903 38.460 -0.465 0.000 1.337 320 Y HN 0.616 nan 8.280 nan 0.000 0.457 321 Y N -1.026 119.246 120.300 -0.046 0.000 2.741 321 Y HA 0.621 5.171 4.550 -0.000 0.000 0.339 321 Y C -2.071 173.896 175.900 0.113 0.000 1.226 321 Y CA -2.539 55.594 58.100 0.056 0.000 1.072 321 Y CB 0.781 39.225 38.460 -0.027 0.000 1.331 321 Y HN 0.719 nan 8.280 nan 0.000 0.453 322 Y N 0.868 121.472 120.300 0.507 0.000 2.304 322 Y HA 0.487 5.037 4.550 -0.000 0.000 0.328 322 Y C 0.320 176.410 175.900 0.317 0.000 1.123 322 Y CA -1.119 57.191 58.100 0.348 0.000 1.218 322 Y CB 1.528 40.181 38.460 0.321 0.000 1.207 322 Y HN 0.475 nan 8.280 nan 0.000 0.495 323 V N 3.693 123.850 119.914 0.405 0.000 2.509 323 V HA 0.108 4.228 4.120 -0.000 0.000 0.297 323 V C 0.899 177.075 176.094 0.137 0.000 1.014 323 V CA 1.802 64.267 62.300 0.276 0.000 1.127 323 V CB -0.021 31.913 31.823 0.185 0.000 0.925 323 V HN 1.151 nan 8.190 nan 0.000 0.480 324 G N 3.514 112.343 108.800 0.048 0.000 2.201 324 G HA2 0.082 4.042 3.960 -0.000 0.000 0.212 324 G HA3 0.082 4.042 3.960 -0.000 0.000 0.212 324 G C 1.025 175.762 174.900 -0.271 0.000 0.994 324 G CA 0.281 45.299 45.100 -0.137 0.000 0.644 324 G HN 2.054 nan 8.290 nan 0.000 0.508 325 G N -1.255 107.512 108.800 -0.056 0.000 2.258 325 G HA2 0.228 4.188 3.960 -0.000 0.000 0.233 325 G HA3 0.228 4.188 3.960 -0.000 0.000 0.233 325 G C 0.423 175.532 174.900 0.349 0.000 1.006 325 G CA 0.983 46.118 45.100 0.060 0.000 0.620 325 G HN 2.321 nan 8.290 nan 0.000 0.511 326 F N -3.132 117.059 119.950 0.402 0.000 2.799 326 F HA 0.622 5.149 4.527 -0.000 0.000 0.316 326 F C -0.640 175.374 175.800 0.357 0.000 1.155 326 F CA -2.635 55.657 58.000 0.486 0.000 0.916 326 F CB 0.172 39.377 39.000 0.341 0.000 1.294 326 F HN 0.273 nan 8.300 nan 0.000 0.447 327 Y N 2.416 122.875 120.300 0.266 0.000 2.745 327 Y HA 0.414 4.964 4.550 -0.000 0.000 0.335 327 Y C 1.018 177.057 175.900 0.233 0.000 1.212 327 Y CA 1.245 59.264 58.100 -0.135 0.000 1.535 327 Y CB 0.458 38.767 38.460 -0.251 0.000 1.220 327 Y HN 1.282 nan 8.280 nan 0.000 0.531 328 G N 3.348 112.061 108.800 -0.145 0.000 2.255 328 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.196 328 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.196 328 G C 1.008 175.947 174.900 0.064 0.000 0.998 328 G CA -0.003 45.089 45.100 -0.012 0.000 0.656 328 G HN 1.229 nan 8.290 nan 0.000 0.490 329 G N -0.347 108.304 108.800 -0.248 0.000 3.088 329 G HA2 0.335 4.295 3.960 -0.000 0.000 0.217 329 G HA3 0.335 4.295 3.960 -0.000 0.000 0.217 329 G C 0.929 175.732 174.900 -0.161 0.000 1.159 329 G CA 0.888 45.766 45.100 -0.371 0.000 0.760 329 G HN 1.026 nan 8.290 nan 0.000 0.550 330 C N 1.841 121.101 119.300 -0.066 0.000 2.652 330 C HA 0.610 5.069 4.460 -0.000 0.000 0.412 330 C C 0.243 175.250 174.990 0.028 0.000 1.294 330 C CA -0.364 58.659 59.018 0.009 0.000 2.127 330 C CB -0.289 27.485 27.740 0.057 0.000 2.691 330 C HN 0.704 nan 8.230 nan 0.000 0.615 331 N N 1.390 120.120 118.700 0.051 0.000 2.961 331 N HA 0.181 4.921 4.740 -0.000 0.000 0.245 331 N C 0.013 175.594 175.510 0.118 0.000 1.404 331 N CA -0.288 52.807 53.050 0.075 0.000 0.880 331 N CB 0.557 39.074 38.487 0.050 0.000 1.461 331 N HN 0.699 nan 8.380 nan 0.000 0.510 332 E N 0.566 120.868 120.200 0.169 0.000 2.065 332 E HA -0.317 4.033 4.350 -0.000 0.000 0.201 332 E C 1.537 178.246 176.600 0.182 0.000 1.016 332 E CA 2.228 58.792 56.400 0.274 0.000 0.818 332 E CB -0.404 29.411 29.700 0.192 0.000 0.749 332 E HN 0.649 nan 8.360 nan 0.000 0.453 333 A N 1.121 123.984 122.820 0.072 0.000 1.883 333 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 333 A C 2.319 179.928 177.584 0.042 0.000 1.186 333 A CA 1.649 53.699 52.037 0.022 0.000 0.624 333 A CB -0.787 18.213 19.000 -0.000 0.000 0.822 333 A HN 0.374 nan 8.150 nan 0.000 0.444 334 L N -1.425 119.830 121.223 0.054 0.000 2.141 334 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 334 L C 2.829 179.753 176.870 0.089 0.000 1.094 334 L CA 1.297 56.172 54.840 0.057 0.000 0.763 334 L CB -0.468 41.619 42.059 0.046 0.000 0.908 334 L HN 0.429 nan 8.230 nan 0.000 0.437 335 M N -0.499 119.167 119.600 0.111 0.000 2.132 335 M HA -0.209 4.271 4.480 -0.000 0.000 0.263 335 M C 2.270 178.674 176.300 0.173 0.000 1.065 335 M CA 1.790 57.154 55.300 0.106 0.000 1.122 335 M CB -0.251 32.360 32.600 0.018 0.000 1.365 335 M HN 0.061 nan 8.290 nan 0.000 0.411 336 K N 0.117 120.641 120.400 0.207 0.000 2.057 336 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 336 K C 1.875 178.534 176.600 0.099 0.000 1.049 336 K CA 1.156 57.527 56.287 0.139 0.000 0.931 336 K CB -0.340 32.070 32.500 -0.151 0.000 0.714 336 K HN 0.143 nan 8.250 nan 0.000 0.440 337 L N 1.666 122.918 121.223 0.050 0.000 2.005 337 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 337 L C 2.234 179.120 176.870 0.027 0.000 1.072 337 L CA 1.926 56.770 54.840 0.008 0.000 0.744 337 L CB -0.558 41.506 42.059 0.009 0.000 0.895 337 L HN 0.086 nan 8.230 nan 0.000 0.433 338 E N -0.547 119.715 120.200 0.104 0.000 2.118 338 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 338 E C 2.069 178.770 176.600 0.168 0.000 0.992 338 E CA 1.675 58.184 56.400 0.181 0.000 0.804 338 E CB -0.558 29.274 29.700 0.221 0.000 0.741 338 E HN 0.424 nan 8.360 nan 0.000 0.458 339 L N -0.435 120.897 121.223 0.182 0.000 1.994 339 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 339 L C 2.301 179.336 176.870 0.275 0.000 1.071 339 L CA 1.604 56.619 54.840 0.292 0.000 0.745 339 L CB -0.668 41.623 42.059 0.387 0.000 0.892 339 L HN 0.125 nan 8.230 nan 0.000 0.431 340 V N -0.554 119.306 119.914 -0.089 0.000 2.427 340 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 340 V C 2.604 178.546 176.094 -0.254 0.000 1.051 340 V CA 1.901 63.849 62.300 -0.588 0.000 1.048 340 V CB -0.676 30.663 31.823 -0.807 0.000 0.666 340 V HN 0.423 nan 8.190 nan 0.000 0.456 341 K N -1.067 119.207 120.400 -0.211 0.000 2.031 341 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 341 K C 1.954 178.284 176.600 -0.451 0.000 1.049 341 K CA 1.228 57.289 56.287 -0.377 0.000 0.939 341 K CB -0.029 32.129 32.500 -0.569 0.000 0.717 341 K HN 0.555 nan 8.250 nan 0.000 0.438 342 H N -1.519 117.594 119.070 0.071 0.000 2.986 342 H HA 0.253 4.809 4.556 -0.000 0.000 0.267 342 H C 0.801 176.054 175.328 -0.125 0.000 1.072 342 H CA 0.688 56.736 56.048 -0.000 0.000 1.202 342 H CB 1.337 31.116 29.762 0.027 0.000 1.535 342 H HN 0.368 nan 8.280 nan 0.000 0.522 343 G N 1.475 110.273 108.800 -0.003 0.000 2.498 343 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.651 343 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.651 343 G C -2.869 171.956 174.900 -0.125 0.000 1.284 343 G CA -1.274 43.554 45.100 -0.453 0.000 0.950 343 G HN -0.059 nan 8.290 nan 0.000 0.511 344 P HA 0.333 nan 4.420 nan 0.000 0.265 344 P C 0.403 177.698 177.300 -0.009 0.000 1.187 344 P CA 0.641 63.752 63.100 0.018 0.000 0.766 344 P CB 0.410 32.111 31.700 0.000 0.000 0.820 345 M N 1.133 120.745 119.600 0.020 0.000 2.658 345 M HA 0.820 5.300 4.480 -0.000 0.000 0.295 345 M C -1.165 175.117 176.300 -0.031 0.000 1.248 345 M CA -1.358 53.931 55.300 -0.017 0.000 0.843 345 M CB 2.366 34.966 32.600 0.000 0.000 1.749 345 M HN 0.176 nan 8.290 nan 0.000 0.464 346 A N 1.749 124.550 122.820 -0.033 0.000 2.354 346 A HA 0.707 5.027 4.320 -0.000 0.000 0.269 346 A C -0.200 177.383 177.584 -0.001 0.000 1.109 346 A CA -0.423 51.600 52.037 -0.023 0.000 0.800 346 A CB 0.332 19.325 19.000 -0.011 0.000 1.045 346 A HN 1.292 nan 8.150 nan 0.000 0.489 347 V N -1.656 118.250 119.914 -0.014 0.000 3.114 347 V HA 0.970 5.090 4.120 -0.000 0.000 0.308 347 V C -0.245 175.880 176.094 0.052 0.000 1.168 347 V CA -0.324 61.979 62.300 0.005 0.000 1.015 347 V CB 1.229 32.997 31.823 -0.092 0.000 1.050 347 V HN 1.913 nan 8.190 nan 0.000 0.433 348 A N 2.623 125.507 122.820 0.107 0.000 2.454 348 A HA 1.101 5.421 4.320 -0.000 0.000 0.302 348 A C -1.003 176.742 177.584 0.268 0.000 1.079 348 A CA -0.500 51.619 52.037 0.136 0.000 0.731 348 A CB 1.886 20.905 19.000 0.032 0.000 1.299 348 A HN 2.247 nan 8.150 nan 0.000 0.413 349 F N -1.184 118.722 119.950 -0.074 0.000 2.831 349 F HA 0.692 5.219 4.527 -0.000 0.000 0.318 349 F C -0.813 174.908 175.800 -0.132 0.000 1.174 349 F CA -0.997 56.959 58.000 -0.074 0.000 0.918 349 F CB 1.031 39.991 39.000 -0.067 0.000 1.364 349 F HN 0.571 nan 8.300 nan 0.000 0.475 350 E N 1.551 121.584 120.200 -0.278 0.000 2.130 350 E HA 0.505 4.854 4.350 -0.000 0.000 0.284 350 E C -1.363 174.729 176.600 -0.846 0.000 1.018 350 E CA -0.691 55.390 56.400 -0.532 0.000 0.817 350 E CB 1.577 31.054 29.700 -0.372 0.000 1.078 350 E HN 0.584 nan 8.360 nan 0.000 0.396 351 V N 6.344 125.704 119.914 -0.923 0.000 2.432 351 V HA 0.110 4.230 4.120 -0.000 0.000 0.271 351 V C 0.240 176.047 176.094 -0.478 0.000 1.046 351 V CA -0.249 61.595 62.300 -0.761 0.000 0.945 351 V CB 0.619 32.083 31.823 -0.598 0.000 0.992 351 V HN 0.658 nan 8.190 nan 0.000 0.471 352 H N 2.589 121.628 119.070 -0.051 0.000 2.559 352 H HA 0.218 4.774 4.556 -0.000 0.000 0.343 352 H C 0.788 176.234 175.328 0.196 0.000 1.209 352 H CA -0.554 55.525 56.048 0.051 0.000 1.287 352 H CB 1.481 31.229 29.762 -0.023 0.000 1.650 352 H HN 0.718 nan 8.280 nan 0.000 0.567 353 D N 0.228 120.841 120.400 0.356 0.000 2.117 353 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 353 D C 1.301 177.840 176.300 0.397 0.000 0.987 353 D CA 1.606 55.784 54.000 0.296 0.000 0.829 353 D CB 0.028 40.979 40.800 0.252 0.000 0.961 353 D HN 0.641 nan 8.370 nan 0.000 0.460 354 D N -0.431 120.261 120.400 0.487 0.000 2.265 354 D HA -0.227 4.413 4.640 -0.000 0.000 0.208 354 D C 1.856 178.504 176.300 0.581 0.000 0.977 354 D CA 0.589 54.903 54.000 0.524 0.000 0.871 354 D CB -1.053 40.055 40.800 0.513 0.000 0.925 354 D HN 0.402 nan 8.370 nan 0.000 0.485 355 F N 1.000 121.186 119.950 0.393 0.000 2.259 355 F HA 0.118 4.645 4.527 -0.000 0.000 0.298 355 F C 2.060 178.039 175.800 0.298 0.000 1.088 355 F CA 0.668 58.763 58.000 0.158 0.000 1.358 355 F CB -0.030 38.885 39.000 -0.143 0.000 1.040 355 F HN -0.118 nan 8.300 nan 0.000 0.505 356 L N -0.660 120.746 121.223 0.304 0.000 2.187 356 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 356 L C 1.493 178.351 176.870 -0.020 0.000 1.100 356 L CA 1.069 55.972 54.840 0.106 0.000 0.765 356 L CB -0.833 41.114 42.059 -0.186 0.000 0.904 356 L HN 0.236 nan 8.230 nan 0.000 0.437 357 H N -1.989 117.225 119.070 0.240 0.000 2.505 357 H HA 0.081 4.637 4.556 -0.000 0.000 0.289 357 H C -0.139 175.237 175.328 0.081 0.000 1.052 357 H CA -0.535 55.614 56.048 0.169 0.000 1.156 357 H CB -0.149 29.731 29.762 0.197 0.000 1.507 357 H HN 0.196 nan 8.280 nan 0.000 0.548 358 Y N 1.394 121.613 120.300 -0.135 0.000 2.717 358 Y HA -0.099 4.451 4.550 -0.000 0.000 0.330 358 Y C 0.415 175.931 175.900 -0.640 0.000 1.217 358 Y CA 0.612 58.511 58.100 -0.334 0.000 1.506 358 Y CB 0.408 38.471 38.460 -0.661 0.000 1.268 358 Y HN 0.082 nan 8.280 nan 0.000 0.561 359 H N 1.477 119.913 119.070 -1.056 0.000 2.545 359 H HA 0.270 4.826 4.556 -0.000 0.000 0.251 359 H C -0.052 174.643 175.328 -1.055 0.000 0.934 359 H CA 0.734 56.257 56.048 -0.875 0.000 1.116 359 H CB 0.542 30.043 29.762 -0.434 0.000 1.439 359 H HN 0.568 nan 8.280 nan 0.000 0.445 360 S N -1.051 114.056 115.700 -0.987 0.000 2.636 360 S HA 0.586 5.056 4.470 -0.000 0.000 0.268 360 S C 0.084 174.551 174.600 -0.222 0.000 1.159 360 S CA -0.247 57.622 58.200 -0.552 0.000 0.815 360 S CB 1.730 64.793 63.200 -0.227 0.000 1.130 360 S HN 0.930 nan 8.310 nan 0.000 0.471 361 G N 0.172 108.989 108.800 0.028 0.000 2.660 361 G HA2 0.001 3.961 3.960 -0.000 0.000 0.247 361 G HA3 0.001 3.961 3.960 -0.000 0.000 0.247 361 G C -0.924 174.148 174.900 0.288 0.000 1.328 361 G CA -0.464 44.710 45.100 0.123 0.000 0.884 361 G HN 1.382 nan 8.290 nan 0.000 0.531 362 I N 1.078 121.780 120.570 0.220 0.000 2.291 362 I HA 0.291 4.460 4.170 -0.000 0.000 0.290 362 I C 0.537 176.887 176.117 0.388 0.000 1.050 362 I CA -0.611 60.850 61.300 0.269 0.000 1.245 362 I CB 0.816 38.926 38.000 0.183 0.000 1.405 362 I HN 0.555 nan 8.210 nan 0.000 0.478 363 Y N 7.304 127.826 120.300 0.370 0.000 2.597 363 Y HA 0.110 4.660 4.550 -0.000 0.000 0.336 363 Y C -0.207 175.942 175.900 0.415 0.000 1.216 363 Y CA 0.349 58.682 58.100 0.388 0.000 1.463 363 Y CB 0.300 38.965 38.460 0.341 0.000 1.303 363 Y HN 0.590 nan 8.280 nan 0.000 0.576 364 H N 3.900 122.619 119.070 -0.584 0.000 3.099 364 H HA 0.232 4.788 4.556 -0.000 0.000 0.342 364 H C -1.373 173.614 175.328 -0.568 0.000 1.054 364 H CA -0.807 54.996 56.048 -0.409 0.000 1.328 364 H CB 0.238 29.943 29.762 -0.095 0.000 1.876 364 H HN 0.855 nan 8.280 nan 0.000 0.495 372 F N 2.799 122.784 119.950 0.059 0.000 2.602 372 F HA 0.377 4.904 4.527 -0.000 0.000 0.367 372 F C 0.409 176.190 175.800 -0.032 0.000 1.126 372 F CA 0.668 58.632 58.000 -0.060 0.000 1.321 372 F CB 0.489 39.349 39.000 -0.234 0.000 1.094 372 F HN 0.383 nan 8.300 nan 0.000 0.594 373 N N 7.082 125.357 118.700 -0.709 0.000 2.793 373 N HA 0.211 4.951 4.740 -0.000 0.000 0.251 373 N C -2.323 172.782 175.510 -0.675 0.000 1.308 373 N CA -1.123 51.621 53.050 -0.509 0.000 0.781 373 N CB 1.227 39.625 38.487 -0.147 0.000 1.439 373 N HN 0.344 nan 8.380 nan 0.000 0.562 374 P HA 0.054 nan 4.420 nan 0.000 0.245 374 P C 0.429 177.453 177.300 -0.460 0.000 1.212 374 P CA -0.215 62.414 63.100 -0.785 0.000 0.774 374 P CB -0.097 30.985 31.700 -1.030 0.000 0.999 375 F N 2.495 122.254 119.950 -0.318 0.000 2.623 375 F HA 0.010 4.537 4.527 -0.000 0.000 0.383 375 F C 0.271 176.050 175.800 -0.035 0.000 1.077 375 F CA 0.599 58.535 58.000 -0.105 0.000 1.268 375 F CB 0.269 39.204 39.000 -0.109 0.000 1.053 375 F HN -0.090 nan 8.300 nan 0.000 0.571 376 E N 6.339 125.973 120.200 -0.944 0.000 2.334 376 E HA 0.168 4.518 4.350 -0.000 0.000 0.280 376 E C -1.443 174.734 176.600 -0.705 0.000 0.899 376 E CA -1.089 54.938 56.400 -0.622 0.000 0.813 376 E CB 1.736 31.328 29.700 -0.180 0.000 1.318 376 E HN 0.601 nan 8.360 nan 0.000 0.399 377 L N 3.618 124.457 121.223 -0.639 0.000 2.601 377 L HA 0.095 4.435 4.340 -0.000 0.000 0.277 377 L C -0.206 176.677 176.870 0.021 0.000 1.219 377 L CA 1.205 55.958 54.840 -0.144 0.000 0.915 377 L CB 0.239 42.348 42.059 0.084 0.000 1.160 377 L HN 0.632 nan 8.230 nan 0.000 0.494 378 T N 1.034 115.668 114.554 0.135 0.000 2.883 378 T HA 0.652 5.002 4.350 -0.000 0.000 0.296 378 T C -0.037 174.617 174.700 -0.078 0.000 1.117 378 T CA -0.193 61.890 62.100 -0.029 0.000 1.006 378 T CB 1.667 70.507 68.868 -0.045 0.000 1.191 378 T HN 0.704 nan 8.240 nan 0.000 0.508 379 N N -1.106 117.469 118.700 -0.208 0.000 2.110 379 N HA 0.208 4.948 4.740 -0.000 0.000 0.230 379 N C -0.735 174.674 175.510 -0.168 0.000 1.353 379 N CA -0.394 52.549 53.050 -0.178 0.000 0.807 379 N CB 0.115 38.498 38.487 -0.173 0.000 1.244 379 N HN 0.828 nan 8.380 nan 0.000 0.504 380 H N 0.149 118.986 119.070 -0.388 0.000 3.085 380 H HA 0.761 5.317 4.556 -0.000 0.000 0.356 380 H C -1.779 173.434 175.328 -0.191 0.000 1.178 380 H CA -0.609 55.238 56.048 -0.334 0.000 1.214 380 H CB 1.769 31.205 29.762 -0.543 0.000 1.881 380 H HN 0.277 nan 8.280 nan 0.000 0.538 381 A N 3.811 126.317 122.820 -0.522 0.000 2.303 381 A HA 0.729 5.048 4.320 -0.000 0.000 0.320 381 A C -0.733 176.575 177.584 -0.460 0.000 1.192 381 A CA 0.049 51.884 52.037 -0.338 0.000 0.821 381 A CB 0.315 19.206 19.000 -0.181 0.000 1.188 381 A HN 0.827 nan 8.150 nan 0.000 0.492 382 V N 0.057 119.838 119.914 -0.223 0.000 3.156 382 V HA 0.818 4.938 4.120 -0.000 0.000 0.310 382 V C -1.002 175.029 176.094 -0.105 0.000 1.234 382 V CA -1.038 61.155 62.300 -0.179 0.000 1.065 382 V CB 1.611 33.404 31.823 -0.051 0.000 1.088 382 V HN 0.871 nan 8.190 nan 0.000 0.451 383 L N 2.009 123.173 121.223 -0.099 0.000 2.280 383 L HA 0.644 4.983 4.340 -0.000 0.000 0.287 383 L C -0.507 176.343 176.870 -0.034 0.000 1.023 383 L CA -0.517 54.288 54.840 -0.059 0.000 0.819 383 L CB 0.974 43.008 42.059 -0.041 0.000 1.212 383 L HN 0.814 nan 8.230 nan 0.000 0.420 384 L N 5.876 127.077 121.223 -0.036 0.000 2.410 384 L HA 0.238 4.578 4.340 -0.000 0.000 0.273 384 L C 0.336 177.291 176.870 0.143 0.000 1.144 384 L CA 0.718 55.550 54.840 -0.013 0.000 0.863 384 L CB 1.276 43.264 42.059 -0.119 0.000 1.140 384 L HN 0.600 nan 8.230 nan 0.000 0.463 385 V N 4.056 124.115 119.914 0.241 0.000 3.473 385 V HA 0.592 4.712 4.120 -0.000 0.000 0.253 385 V C 0.754 177.110 176.094 0.437 0.000 1.340 385 V CA 0.638 63.159 62.300 0.368 0.000 1.103 385 V CB 0.439 32.479 31.823 0.361 0.000 0.881 385 V HN 0.979 nan 8.190 nan 0.000 0.451 386 G N -0.514 108.519 108.800 0.388 0.000 2.489 386 G HA2 0.548 4.508 3.960 -0.000 0.000 0.305 386 G HA3 0.548 4.508 3.960 -0.000 0.000 0.305 386 G C -1.997 173.174 174.900 0.451 0.000 1.311 386 G CA 0.013 45.309 45.100 0.327 0.000 0.813 386 G HN 0.277 nan 8.290 nan 0.000 0.480 387 Y N -2.385 118.038 120.300 0.205 0.000 2.624 387 Y HA 0.866 5.416 4.550 -0.000 0.000 0.334 387 Y C 0.103 175.827 175.900 -0.293 0.000 1.155 387 Y CA -0.712 57.364 58.100 -0.041 0.000 1.046 387 Y CB 1.225 39.601 38.460 -0.140 0.000 1.316 387 Y HN 1.591 nan 8.280 nan 0.000 0.457 388 G N 0.868 109.296 108.800 -0.620 0.000 2.650 388 G HA2 0.550 4.510 3.960 -0.000 0.000 0.310 388 G HA3 0.550 4.510 3.960 -0.000 0.000 0.310 388 G C -2.232 172.128 174.900 -0.900 0.000 1.270 388 G CA -1.203 43.482 45.100 -0.690 0.000 0.810 388 G HN 0.784 nan 8.290 nan 0.000 0.493 389 K N 0.604 120.755 120.400 -0.416 0.000 2.581 389 K HA 0.299 4.619 4.320 -0.000 0.000 0.249 389 K C -1.672 175.039 176.600 0.185 0.000 0.966 389 K CA -0.672 55.549 56.287 -0.110 0.000 0.811 389 K CB 2.146 34.599 32.500 -0.078 0.000 1.223 389 K HN 0.472 nan 8.250 nan 0.000 0.438 390 D N 6.011 126.604 120.400 0.321 0.000 2.472 390 D HA -0.010 4.630 4.640 -0.000 0.000 0.248 390 D C -1.294 175.075 176.300 0.114 0.000 1.174 390 D CA -1.391 52.746 54.000 0.229 0.000 0.883 390 D CB 1.404 42.301 40.800 0.162 0.000 1.149 390 D HN 0.369 nan 8.370 nan 0.000 0.488 391 P HA -0.107 nan 4.420 nan 0.000 0.230 391 P C 1.147 178.467 177.300 0.034 0.000 1.158 391 P CA 0.471 63.600 63.100 0.048 0.000 0.769 391 P CB 0.569 32.293 31.700 0.040 0.000 0.807 392 V N 0.485 120.421 119.914 0.037 0.000 2.502 392 V HA -0.080 4.040 4.120 -0.000 0.000 0.234 392 V C 2.944 179.052 176.094 0.024 0.000 1.072 392 V CA 2.197 64.512 62.300 0.024 0.000 1.094 392 V CB -1.813 30.022 31.823 0.020 0.000 0.761 392 V HN 0.177 nan 8.190 nan 0.000 0.489 393 T N -1.142 113.430 114.554 0.031 0.000 2.867 393 T HA 0.093 4.443 4.350 -0.000 0.000 0.268 393 T C 1.608 176.324 174.700 0.026 0.000 1.057 393 T CA 1.515 63.630 62.100 0.026 0.000 1.136 393 T CB -0.208 68.679 68.868 0.032 0.000 0.874 393 T HN 1.429 nan 8.240 nan 0.000 0.466 394 G N 0.804 109.628 108.800 0.039 0.000 2.137 394 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.237 394 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.237 394 G C -0.238 174.678 174.900 0.027 0.000 1.002 394 G CA 0.031 45.147 45.100 0.028 0.000 0.702 394 G HN 0.787 nan 8.290 nan 0.000 0.515 395 L N 1.773 123.032 121.223 0.060 0.000 2.278 395 L HA 0.560 4.900 4.340 -0.000 0.000 0.287 395 L C -0.118 176.809 176.870 0.094 0.000 1.072 395 L CA -1.034 53.846 54.840 0.067 0.000 0.819 395 L CB 0.533 42.643 42.059 0.085 0.000 1.176 395 L HN 0.119 nan 8.230 nan 0.000 0.435 396 D N 4.746 125.138 120.400 -0.013 0.000 2.455 396 D HA 0.224 4.864 4.640 -0.000 0.000 0.241 396 D C -0.626 175.627 176.300 -0.078 0.000 1.138 396 D CA 0.944 54.859 54.000 -0.141 0.000 0.877 396 D CB 0.316 40.982 40.800 -0.223 0.000 1.187 396 D HN 0.517 nan 8.370 nan 0.000 0.451 397 Y N -1.278 118.942 120.300 -0.132 0.000 2.644 397 Y HA 0.723 5.273 4.550 -0.000 0.000 0.338 397 Y C -1.268 174.562 175.900 -0.116 0.000 1.119 397 Y CA -1.598 56.456 58.100 -0.077 0.000 1.060 397 Y CB 0.942 39.446 38.460 0.073 0.000 1.294 397 Y HN 0.292 nan 8.280 nan 0.000 0.472 398 W N 1.409 122.928 121.300 0.365 0.000 2.639 398 W HA 0.747 5.406 4.660 -0.000 0.000 0.347 398 W C -1.146 175.532 176.519 0.266 0.000 1.067 398 W CA -0.899 56.595 57.345 0.248 0.000 1.218 398 W CB 1.978 31.511 29.460 0.121 0.000 1.393 398 W HN 0.323 nan 8.180 nan 0.000 0.557 399 I N 3.555 124.414 120.570 0.481 0.000 2.328 399 I HA 0.330 4.500 4.170 -0.000 0.000 0.287 399 I C -0.540 175.651 176.117 0.125 0.000 1.012 399 I CA -0.875 60.582 61.300 0.262 0.000 1.195 399 I CB 0.502 38.648 38.000 0.244 0.000 1.350 399 I HN -0.030 nan 8.210 nan 0.000 0.464 400 V N 5.941 125.756 119.914 -0.165 0.000 2.628 400 V HA 0.374 4.494 4.120 -0.000 0.000 0.306 400 V C -0.050 175.951 176.094 -0.156 0.000 1.045 400 V CA -0.972 61.129 62.300 -0.331 0.000 0.905 400 V CB 2.203 33.437 31.823 -0.981 0.000 0.997 400 V HN 0.618 nan 8.190 nan 0.000 0.436 401 K N 3.358 123.676 120.400 -0.136 0.000 2.264 401 K HA 0.326 4.646 4.320 -0.000 0.000 0.277 401 K C -0.286 176.146 176.600 -0.279 0.000 1.067 401 K CA -0.414 55.608 56.287 -0.441 0.000 0.900 401 K CB 0.601 32.885 32.500 -0.361 0.000 1.124 401 K HN 0.735 nan 8.250 nan 0.000 0.469 402 N N 0.779 119.335 118.700 -0.240 0.000 2.405 402 N HA 0.160 4.899 4.740 -0.000 0.000 0.269 402 N C -0.553 174.711 175.510 -0.411 0.000 1.249 402 N CA -0.220 52.640 53.050 -0.316 0.000 0.974 402 N CB 1.282 39.483 38.487 -0.477 0.000 1.204 402 N HN 0.586 nan 8.380 nan 0.000 0.565 403 S N -0.181 115.176 115.700 -0.572 0.000 2.558 403 S HA 0.312 4.782 4.470 -0.000 0.000 0.238 403 S C -0.814 173.637 174.600 -0.250 0.000 1.183 403 S CA -0.728 57.187 58.200 -0.474 0.000 1.185 403 S CB -0.487 62.369 63.200 -0.574 0.000 1.003 403 S HN 0.511 nan 8.310 nan 0.000 0.478 404 W N 1.813 122.927 121.300 -0.310 0.000 1.658 404 W HA 0.640 5.299 4.660 -0.000 0.000 0.325 404 W C 0.873 177.322 176.519 -0.117 0.000 0.833 404 W CA -0.800 56.372 57.345 -0.288 0.000 2.665 404 W CB -0.276 28.886 29.460 -0.496 0.000 1.615 404 W HN 0.778 nan 8.180 nan 0.000 0.589 405 G N 0.928 109.774 108.800 0.078 0.000 2.716 405 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.686 405 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.686 405 G C 0.728 175.714 174.900 0.143 0.000 1.337 405 G CA -0.186 44.969 45.100 0.092 0.000 0.829 405 G HN 0.301 nan 8.290 nan 0.000 0.599 406 S N -0.500 115.268 115.700 0.113 0.000 2.561 406 S HA -0.012 4.457 4.470 -0.000 0.000 0.225 406 S C 1.756 176.448 174.600 0.154 0.000 0.977 406 S CA 1.463 59.743 58.200 0.134 0.000 0.926 406 S CB 0.340 63.603 63.200 0.104 0.000 0.769 406 S HN 0.819 nan 8.310 nan 0.000 0.533 407 Q N -0.393 119.502 119.800 0.158 0.000 2.269 407 Q HA 0.108 4.448 4.340 -0.000 0.000 0.201 407 Q C 0.245 176.343 176.000 0.163 0.000 0.946 407 Q CA 0.135 56.019 55.803 0.135 0.000 0.877 407 Q CB 0.133 28.940 28.738 0.114 0.000 0.963 407 Q HN 0.775 nan 8.270 nan 0.000 0.472 408 W N 0.419 121.752 121.300 0.054 0.000 2.237 408 W HA 0.378 5.038 4.660 -0.000 0.000 0.335 408 W C 0.998 177.560 176.519 0.072 0.000 1.230 408 W CA 1.130 58.507 57.345 0.053 0.000 1.253 408 W CB 0.297 29.854 29.460 0.161 0.000 1.129 408 W HN 0.408 nan 8.180 nan 0.000 0.590 409 G N 3.173 111.321 108.800 -1.087 0.000 2.594 409 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.297 409 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.297 409 G C -0.340 174.411 174.900 -0.249 0.000 1.273 409 G CA 0.464 45.029 45.100 -0.892 0.000 0.974 409 G HN 0.711 nan 8.290 nan 0.000 0.552 410 E N 1.224 121.454 120.200 0.050 0.000 1.932 410 E HA 0.468 4.818 4.350 -0.000 0.000 0.259 410 E C 0.425 177.151 176.600 0.209 0.000 1.099 410 E CA 0.460 56.920 56.400 0.100 0.000 0.970 410 E CB 0.049 29.836 29.700 0.145 0.000 1.143 410 E HN 0.806 nan 8.360 nan 0.000 0.441 411 S N 1.784 117.580 115.700 0.159 0.000 3.641 411 S HA -0.226 4.243 4.470 -0.000 0.000 0.346 411 S C 1.110 175.892 174.600 0.303 0.000 1.074 411 S CA 0.539 58.861 58.200 0.203 0.000 1.026 411 S CB -1.519 61.791 63.200 0.182 0.000 0.908 411 S HN 1.040 nan 8.310 nan 0.000 0.479 412 G N -1.631 107.354 108.800 0.307 0.000 2.213 412 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.236 412 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.236 412 G C -0.124 174.897 174.900 0.201 0.000 0.991 412 G CA 0.280 45.533 45.100 0.255 0.000 0.629 412 G HN 0.685 nan 8.290 nan 0.000 0.517 413 Y N -0.030 120.455 120.300 0.309 0.000 2.568 413 Y HA 0.762 5.312 4.550 -0.000 0.000 0.327 413 Y C 0.306 176.471 175.900 0.443 0.000 1.163 413 Y CA -0.909 57.365 58.100 0.291 0.000 1.219 413 Y CB 1.283 39.822 38.460 0.131 0.000 1.308 413 Y HN 0.473 nan 8.280 nan 0.000 0.503 414 F N -1.407 118.773 119.950 0.383 0.000 2.619 414 F HA 0.788 5.314 4.527 -0.000 0.000 0.308 414 F C -1.420 174.476 175.800 0.160 0.000 1.097 414 F CA -1.492 56.601 58.000 0.155 0.000 0.953 414 F CB 1.516 40.379 39.000 -0.228 0.000 1.287 414 F HN 0.258 nan 8.300 nan 0.000 0.446 415 R N 2.989 123.659 120.500 0.283 0.000 2.407 415 R HA 0.782 5.122 4.340 -0.000 0.000 0.303 415 R C -1.415 175.121 176.300 0.393 0.000 0.981 415 R CA -0.675 55.540 56.100 0.193 0.000 0.905 415 R CB 1.567 31.856 30.300 -0.018 0.000 1.099 415 R HN 0.914 nan 8.270 nan 0.000 0.459 416 I N 1.692 122.523 120.570 0.435 0.000 2.730 416 I HA 0.425 4.595 4.170 -0.000 0.000 0.298 416 I C -0.509 175.891 176.117 0.473 0.000 1.089 416 I CA -1.302 60.328 61.300 0.550 0.000 1.041 416 I CB 1.647 40.031 38.000 0.640 0.000 1.235 416 I HN 0.579 nan 8.210 nan 0.000 0.423 417 R N 5.566 126.314 120.500 0.413 0.000 2.538 417 R HA 0.083 4.423 4.340 -0.000 0.000 0.282 417 R C -0.478 175.976 176.300 0.258 0.000 1.009 417 R CA 0.207 56.484 56.100 0.295 0.000 1.063 417 R CB 0.478 30.940 30.300 0.270 0.000 0.945 417 R HN 0.638 nan 8.270 nan 0.000 0.414 418 R N 2.407 122.925 120.500 0.031 0.000 2.711 418 R HA 0.404 4.744 4.340 -0.000 0.000 0.284 418 R C 0.088 176.326 176.300 -0.103 0.000 0.968 418 R CA 0.347 56.319 56.100 -0.215 0.000 0.924 418 R CB 1.500 31.194 30.300 -1.009 0.000 1.162 418 R HN 0.807 nan 8.270 nan 0.000 0.465 419 G N 1.504 110.315 108.800 0.019 0.000 2.176 419 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.232 419 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.232 419 G C 0.360 175.310 174.900 0.083 0.000 0.986 419 G CA 0.492 45.608 45.100 0.026 0.000 0.643 419 G HN 0.796 nan 8.290 nan 0.000 0.522 420 T N -2.249 112.386 114.554 0.135 0.000 3.288 420 T HA 0.444 4.794 4.350 -0.000 0.000 0.293 420 T C 0.373 175.177 174.700 0.173 0.000 1.008 420 T CA 1.017 63.200 62.100 0.137 0.000 0.929 420 T CB 0.547 69.495 68.868 0.133 0.000 1.152 420 T HN 0.831 nan 8.240 nan 0.000 0.517 421 D N 1.663 122.183 120.400 0.200 0.000 2.701 421 D HA -0.196 4.444 4.640 -0.000 0.000 0.235 421 D C -0.000 176.427 176.300 0.212 0.000 1.155 421 D CA 0.828 54.945 54.000 0.196 0.000 0.649 421 D CB -1.231 39.654 40.800 0.142 0.000 1.050 421 D HN 0.783 nan 8.370 nan 0.000 0.425 422 E N 0.010 120.366 120.200 0.259 0.000 2.729 422 E HA 0.075 4.425 4.350 -0.000 0.000 0.246 422 E C 0.575 177.349 176.600 0.290 0.000 0.984 422 E CA 0.775 57.346 56.400 0.286 0.000 0.951 422 E CB -0.458 29.447 29.700 0.341 0.000 0.914 422 E HN 0.392 nan 8.360 nan 0.000 0.509 423 C N 3.647 123.117 119.300 0.284 0.000 4.268 423 C HA -0.157 4.303 4.460 -0.000 0.000 0.299 423 C C 1.238 176.378 174.990 0.250 0.000 1.429 423 C CA 0.806 60.002 59.018 0.296 0.000 2.018 423 C CB -2.918 25.085 27.740 0.439 0.000 1.277 423 C HN 1.319 nan 8.230 nan 0.000 0.767 424 A N -1.607 121.327 122.820 0.191 0.000 2.847 424 A HA -0.307 4.013 4.320 -0.000 0.000 0.263 424 A C 1.024 178.709 177.584 0.167 0.000 1.391 424 A CA 1.372 53.498 52.037 0.149 0.000 0.866 424 A CB -1.834 17.225 19.000 0.099 0.000 1.057 424 A HN 1.454 nan 8.150 nan 0.000 0.673 425 I N -1.071 119.608 120.570 0.182 0.000 3.176 425 I HA -0.058 4.112 4.170 -0.000 0.000 0.275 425 I C 1.403 177.534 176.117 0.024 0.000 1.298 425 I CA 1.583 62.944 61.300 0.102 0.000 1.445 425 I CB -0.074 37.931 38.000 0.008 0.000 1.075 425 I HN 0.522 nan 8.210 nan 0.000 0.482 426 E N -0.995 119.258 120.200 0.089 0.000 2.569 426 E HA 0.039 4.389 4.350 -0.000 0.000 0.205 426 E C 1.484 178.133 176.600 0.081 0.000 1.006 426 E CA 0.200 56.646 56.400 0.076 0.000 0.985 426 E CB 0.458 30.263 29.700 0.175 0.000 1.060 426 E HN 0.427 nan 8.360 nan 0.000 0.460 427 S N -0.135 115.620 115.700 0.093 0.000 2.497 427 S HA 0.151 4.621 4.470 -0.000 0.000 0.221 427 S C 1.122 175.825 174.600 0.172 0.000 1.037 427 S CA -0.201 58.061 58.200 0.103 0.000 0.920 427 S CB 0.432 63.693 63.200 0.102 0.000 0.800 427 S HN 0.250 nan 8.310 nan 0.000 0.505 428 I N 1.439 122.117 120.570 0.180 0.000 2.944 428 I HA 0.470 4.640 4.170 -0.000 0.000 0.330 428 I C -0.058 176.203 176.117 0.240 0.000 1.482 428 I CA -0.670 60.761 61.300 0.218 0.000 0.880 428 I CB 0.452 38.580 38.000 0.213 0.000 1.728 428 I HN 0.311 nan 8.210 nan 0.000 0.561 429 A N 3.054 125.982 122.820 0.179 0.000 2.520 429 A HA 0.422 4.742 4.320 -0.000 0.000 0.245 429 A C -0.101 177.651 177.584 0.279 0.000 1.072 429 A CA 0.448 52.572 52.037 0.145 0.000 0.761 429 A CB 0.340 19.370 19.000 0.050 0.000 1.004 429 A HN 0.529 nan 8.150 nan 0.000 0.499 430 M N 2.446 122.161 119.600 0.191 0.000 2.393 430 M HA 0.660 5.140 4.480 -0.000 0.000 0.299 430 M C -0.932 175.325 176.300 -0.072 0.000 1.103 430 M CA -0.357 55.012 55.300 0.115 0.000 0.910 430 M CB 1.842 34.522 32.600 0.133 0.000 1.659 430 M HN 0.962 nan 8.290 nan 0.000 0.445 431 A N 3.320 125.974 122.820 -0.277 0.000 2.413 431 A HA 1.023 5.343 4.320 -0.000 0.000 0.307 431 A C -1.495 175.759 177.584 -0.551 0.000 1.087 431 A CA -0.330 51.480 52.037 -0.378 0.000 0.750 431 A CB 1.667 20.463 19.000 -0.341 0.000 1.296 431 A HN 1.165 nan 8.150 nan 0.000 0.423 432 A N 0.929 123.550 122.820 -0.333 0.000 2.539 432 A HA 0.716 5.036 4.320 -0.000 0.000 0.296 432 A C -1.248 176.248 177.584 -0.146 0.000 1.073 432 A CA -0.429 51.469 52.037 -0.232 0.000 0.700 432 A CB 1.016 19.922 19.000 -0.157 0.000 1.296 432 A HN 0.660 nan 8.150 nan 0.000 0.405 433 I N 3.075 123.598 120.570 -0.078 0.000 2.328 433 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 433 I C -2.297 173.815 176.117 -0.008 0.000 1.012 433 I CA -2.180 59.093 61.300 -0.045 0.000 1.195 433 I CB 1.009 38.989 38.000 -0.033 0.000 1.350 433 I HN 0.399 nan 8.210 nan 0.000 0.464 434 P HA 0.329 nan 4.420 nan 0.000 0.278 434 P C -0.525 176.812 177.300 0.062 0.000 1.238 434 P CA -0.333 62.785 63.100 0.029 0.000 0.794 434 P CB 1.656 33.359 31.700 0.005 0.000 0.955 435 I N 3.866 124.501 120.570 0.109 0.000 2.307 435 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 435 I C -1.991 174.213 176.117 0.144 0.000 1.021 435 I CA -2.519 58.842 61.300 0.102 0.000 1.224 435 I CB 1.174 39.234 38.000 0.099 0.000 1.376 435 I HN 0.141 nan 8.210 nan 0.000 0.470 436 P HA 0.021 nan 4.420 nan 0.000 0.271 436 P C -0.498 176.854 177.300 0.087 0.000 1.233 436 P CA -0.524 62.667 63.100 0.153 0.000 0.789 436 P CB 0.545 32.306 31.700 0.101 0.000 0.951 437 K N 1.946 122.403 120.400 0.095 0.000 2.368 437 K HA 0.136 4.456 4.320 -0.000 0.000 0.282 437 K C 0.262 176.854 176.600 -0.013 0.000 1.035 437 K CA -0.369 55.880 56.287 -0.062 0.000 0.973 437 K CB 0.035 32.524 32.500 -0.018 0.000 0.957 437 K HN 0.376 nan 8.250 nan 0.000 0.474 438 L N 0.000 121.199 121.223 -0.040 0.000 2.949 438 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 438 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 438 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 438 L HN 0.000 nan 8.230 nan 0.000 0.502