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 2vnt_1_F DATA FIRST_RESID 1 DATA SEQUENCE cGQKTLRPXI IGGEFTTIEN QPWFAAIYRR HRGGSVTYVc GGSLMSPcWV DATA SEQUENCE ISATHcFIDY PKKEDYIVYL GRSRLNSNTQ GEMKFEVENL ILHKDYSADT DATA SEQUENCE LAHHNDIALL KIRSKEGRcA QPSRTIQTIc LPSMYNDPQF GTScEITGFG DATA SEQUENCE KENSTDYLYP EQLKMTVVKL ISHREcQQPH YYGSEVTTKM LcAADPQWKT DATA SEQUENCE DScQGDSGGP LVcSLQGRMT LTGIVSWGRG cALKDKPGVY TRVSHFLPWI DATA SEQUENCE RSHTKEEN 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.105 174.090 0.026 0.000 1.270 1 c CA 0.000 56.359 56.329 0.050 0.000 1.963 1 c CB 0.000 42.512 42.510 0.004 0.000 2.134 2 G N 3.072 111.872 108.800 0.000 0.000 2.234 2 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 2 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 2 G C -0.108 174.926 174.900 0.223 0.000 0.987 2 G CA 0.906 45.949 45.100 -0.096 0.000 0.625 2 G HN 1.669 nan 8.290 nan 0.000 0.532 3 Q N 1.491 121.432 119.800 0.235 0.000 2.361 3 Q HA 0.578 4.918 4.340 0.000 0.000 0.250 3 Q C 0.255 176.401 176.000 0.243 0.000 1.023 3 Q CA -0.362 55.566 55.803 0.208 0.000 0.915 3 Q CB 0.639 29.451 28.738 0.122 0.000 1.238 3 Q HN 0.612 nan 8.270 nan 0.000 0.451 4 K N 0.749 121.284 120.400 0.225 0.000 2.087 4 K HA 0.340 4.660 4.320 0.000 0.000 0.255 4 K C -0.359 176.277 176.600 0.061 0.000 0.988 4 K CA -0.802 55.544 56.287 0.099 0.000 0.915 4 K CB 0.611 33.129 32.500 0.030 0.000 1.043 4 K HN 0.519 nan 8.250 nan 0.000 0.457 5 T N 0.432 115.001 114.554 0.026 0.000 2.848 5 T HA 0.142 4.492 4.350 0.000 0.000 0.283 5 T C 0.103 174.813 174.700 0.016 0.000 0.919 5 T CA -0.779 61.335 62.100 0.023 0.000 1.071 5 T CB -0.306 68.572 68.868 0.016 0.000 0.912 5 T HN 0.224 nan 8.240 nan 0.000 0.570 6 L N 4.008 125.246 121.223 0.026 0.000 2.404 6 L HA 0.359 4.699 4.340 0.000 0.000 0.277 6 L C 1.019 177.899 176.870 0.016 0.000 1.184 6 L CA 0.244 55.097 54.840 0.022 0.000 1.013 6 L CB -0.380 41.697 42.059 0.030 0.000 1.318 6 L HN 0.576 nan 8.230 nan 0.000 0.435 7 R N 0.617 121.123 120.500 0.010 0.000 2.642 7 R HA 0.310 4.650 4.340 0.000 0.000 0.435 7 R C -1.474 174.829 176.300 0.005 0.000 1.046 7 R CA -0.769 55.337 56.100 0.009 0.000 1.103 7 R CB -0.361 29.944 30.300 0.008 0.000 1.425 7 R HN 0.441 nan 8.270 nan 0.000 0.586 11 I N 3.182 123.747 120.570 -0.009 0.000 2.716 11 I HA 0.105 4.275 4.170 0.000 0.000 0.259 11 I C 1.878 177.978 176.117 -0.030 0.000 1.172 11 I CA 1.160 62.459 61.300 -0.002 0.000 1.478 11 I CB -1.284 36.735 38.000 0.032 0.000 1.104 11 I HN 0.856 nan 8.210 nan 0.000 0.439 12 G N 1.091 109.871 108.800 -0.034 0.000 2.403 12 G HA2 -0.220 3.740 3.960 0.000 0.000 1.015 12 G HA3 -0.220 3.740 3.960 0.000 0.000 1.015 12 G C 0.985 175.830 174.900 -0.092 0.000 1.391 12 G CA 0.566 45.628 45.100 -0.064 0.000 0.860 12 G HN 0.442 nan 8.290 nan 0.000 0.496 13 G N -1.364 107.367 108.800 -0.116 0.000 2.805 13 G HA2 0.467 4.427 3.960 0.000 0.000 0.214 13 G HA3 0.467 4.427 3.960 0.000 0.000 0.214 13 G C 0.241 175.029 174.900 -0.186 0.000 1.220 13 G CA 0.914 45.952 45.100 -0.103 0.000 0.854 13 G HN 0.687 nan 8.290 nan 0.000 0.623 14 E N -0.652 119.417 120.200 -0.219 0.000 2.288 14 E HA 0.588 4.938 4.350 0.000 0.000 0.268 14 E C -1.333 175.092 176.600 -0.291 0.000 0.885 14 E CA -0.731 55.563 56.400 -0.178 0.000 0.767 14 E CB 2.183 31.857 29.700 -0.043 0.000 1.220 14 E HN 0.155 nan 8.360 nan 0.000 0.427 15 F N 0.585 120.514 119.950 -0.035 0.000 2.378 15 F HA 0.568 5.095 4.527 0.000 0.000 0.319 15 F C 0.941 176.702 175.800 -0.065 0.000 1.155 15 F CA 0.086 58.057 58.000 -0.048 0.000 1.157 15 F CB 0.929 39.913 39.000 -0.026 0.000 1.252 15 F HN 0.340 nan 8.300 nan 0.000 0.550 16 T N -2.263 112.337 114.554 0.076 0.000 2.630 16 T HA 0.494 4.844 4.350 0.000 0.000 0.300 16 T C -0.806 173.874 174.700 -0.034 0.000 1.261 16 T CA -1.048 61.048 62.100 -0.007 0.000 1.060 16 T CB 1.266 70.092 68.868 -0.069 0.000 1.670 16 T HN 0.575 nan 8.240 nan 0.000 0.473 17 T N -0.523 113.990 114.554 -0.069 0.000 2.942 17 T HA 0.626 4.976 4.350 0.000 0.000 0.289 17 T C 1.322 175.948 174.700 -0.124 0.000 1.044 17 T CA -0.976 61.082 62.100 -0.069 0.000 1.023 17 T CB 0.829 69.670 68.868 -0.045 0.000 1.123 17 T HN 0.555 nan 8.240 nan 0.000 0.512 18 I N -0.334 120.178 120.570 -0.096 0.000 2.614 18 I HA -0.017 4.153 4.170 0.000 0.000 0.258 18 I C 2.350 178.366 176.117 -0.167 0.000 1.189 18 I CA 0.901 62.130 61.300 -0.118 0.000 1.462 18 I CB -0.833 37.153 38.000 -0.023 0.000 1.092 18 I HN 0.695 nan 8.210 nan 0.000 0.442 19 E N 1.776 121.901 120.200 -0.125 0.000 2.273 19 E HA -0.201 4.149 4.350 0.000 0.000 0.198 19 E C 1.572 178.055 176.600 -0.195 0.000 1.002 19 E CA 1.358 57.679 56.400 -0.132 0.000 0.828 19 E CB -0.190 29.466 29.700 -0.072 0.000 0.747 19 E HN 0.696 nan 8.360 nan 0.000 0.491 20 N N 0.139 118.711 118.700 -0.214 0.000 2.405 20 N HA -0.074 4.666 4.740 0.000 0.000 0.175 20 N C 0.083 175.341 175.510 -0.420 0.000 1.051 20 N CA 0.430 53.348 53.050 -0.219 0.000 0.899 20 N CB 0.411 38.826 38.487 -0.119 0.000 1.000 20 N HN 0.126 nan 8.380 nan 0.000 0.451 21 Q N 0.385 119.827 119.800 -0.596 0.000 3.484 21 Q HA 0.283 4.623 4.340 0.000 0.000 0.255 21 Q C -2.398 173.017 176.000 -0.976 0.000 0.909 21 Q CA -1.331 53.777 55.803 -1.158 0.000 0.774 21 Q CB 1.631 30.085 28.738 -0.473 0.000 1.431 21 Q HN 0.118 nan 8.270 nan 0.000 0.423 22 P HA -0.129 nan 4.420 nan 0.000 0.231 22 P C 0.460 177.687 177.300 -0.121 0.000 1.158 22 P CA 0.932 63.817 63.100 -0.357 0.000 0.763 22 P CB -0.161 31.397 31.700 -0.237 0.000 0.805 23 W N -2.068 119.319 121.300 0.144 0.000 2.863 23 W HA 0.255 4.915 4.660 0.000 0.000 0.258 23 W C 0.664 177.283 176.519 0.166 0.000 1.298 23 W CA -0.764 56.660 57.345 0.132 0.000 1.451 23 W CB -1.635 27.885 29.460 0.101 0.000 1.107 23 W HN -0.251 nan 8.180 nan 0.000 0.641 24 F N 3.112 123.078 119.950 0.026 0.000 2.519 24 F HA 0.464 4.991 4.527 0.000 0.000 0.375 24 F C 0.471 176.352 175.800 0.135 0.000 1.084 24 F CA -1.209 56.846 58.000 0.091 0.000 1.147 24 F CB 0.009 38.988 39.000 -0.035 0.000 1.088 24 F HN -0.022 nan 8.300 nan 0.000 0.555 25 A N 5.222 127.951 122.820 -0.152 0.000 2.303 25 A HA 0.854 5.174 4.320 0.000 0.000 0.317 25 A C -0.848 176.625 177.584 -0.185 0.000 1.149 25 A CA -0.208 51.824 52.037 -0.009 0.000 0.822 25 A CB 0.681 19.704 19.000 0.039 0.000 1.131 25 A HN 1.105 nan 8.150 nan 0.000 0.493 26 A N 1.968 124.949 122.820 0.269 0.000 2.330 26 A HA 0.693 5.013 4.320 0.000 0.000 0.313 26 A C -0.648 177.199 177.584 0.439 0.000 1.124 26 A CA -0.393 51.894 52.037 0.417 0.000 0.774 26 A CB 0.460 20.002 19.000 0.903 0.000 1.198 26 A HN 0.713 nan 8.150 nan 0.000 0.465 27 I N 2.335 123.001 120.570 0.161 0.000 2.354 27 I HA 0.410 4.580 4.170 0.000 0.000 0.292 27 I C -0.985 175.144 176.117 0.020 0.000 0.989 27 I CA -0.428 61.005 61.300 0.222 0.000 1.188 27 I CB 1.134 39.263 38.000 0.215 0.000 1.342 27 I HN 0.659 nan 8.210 nan 0.000 0.457 28 Y N 4.435 124.932 120.300 0.328 0.000 2.528 28 Y HA 0.598 5.148 4.550 0.000 0.000 0.335 28 Y C 0.123 176.125 175.900 0.170 0.000 1.093 28 Y CA -0.892 57.365 58.100 0.262 0.000 1.134 28 Y CB 1.667 40.299 38.460 0.286 0.000 1.253 28 Y HN 0.412 nan 8.280 nan 0.000 0.478 29 R N 1.738 122.352 120.500 0.190 0.000 2.387 29 R HA 0.401 4.742 4.340 0.000 0.000 0.314 29 R C -0.753 175.581 176.300 0.056 0.000 0.958 29 R CA -1.062 54.970 56.100 -0.113 0.000 0.846 29 R CB 1.063 31.162 30.300 -0.336 0.000 1.147 29 R HN 0.730 nan 8.270 nan 0.000 0.447 30 R N 2.186 122.658 120.500 -0.047 0.000 2.458 30 R HA -0.028 4.312 4.340 0.000 0.000 0.303 30 R C 0.087 176.415 176.300 0.047 0.000 1.013 30 R CA 0.539 56.659 56.100 0.033 0.000 1.026 30 R CB 0.215 30.504 30.300 -0.017 0.000 0.948 30 R HN 0.623 nan 8.270 nan 0.000 0.417 31 H N 2.527 121.547 119.070 -0.083 0.000 2.431 31 H HA 0.318 4.874 4.556 0.000 0.000 0.335 31 H C 1.002 176.308 175.328 -0.037 0.000 1.259 31 H CA 0.696 56.697 56.048 -0.077 0.000 1.907 31 H CB 0.379 30.108 29.762 -0.055 0.000 1.549 31 H HN 0.445 nan 8.280 nan 0.000 0.633 32 R N -1.650 118.940 120.500 0.150 0.000 2.444 32 R HA 0.371 4.712 4.340 0.000 0.000 0.201 32 R C 0.257 176.587 176.300 0.050 0.000 0.861 32 R CA 0.864 57.011 56.100 0.078 0.000 1.034 32 R CB 0.773 31.122 30.300 0.082 0.000 1.347 32 R HN 0.481 nan 8.270 nan 0.000 0.659 33 G N -0.282 108.545 108.800 0.044 0.000 4.809 33 G HA2 0.401 4.361 3.960 0.000 0.000 0.225 33 G HA3 0.401 4.361 3.960 0.000 0.000 0.225 33 G C 0.334 175.240 174.900 0.010 0.000 1.929 33 G CA 0.201 45.315 45.100 0.023 0.000 0.616 33 G HN 0.395 nan 8.290 nan 0.000 0.286 34 G N -0.299 108.506 108.800 0.008 0.000 2.296 34 G HA2 -0.069 3.891 3.960 0.000 0.000 0.188 34 G HA3 -0.069 3.891 3.960 0.000 0.000 0.188 34 G C 0.417 175.300 174.900 -0.028 0.000 1.000 34 G CA 0.360 45.455 45.100 -0.008 0.000 0.672 34 G HN 1.269 nan 8.290 nan 0.000 0.483 35 S N 0.415 116.087 115.700 -0.046 0.000 2.452 35 S HA 0.631 5.101 4.470 0.000 0.000 0.284 35 S C 0.033 174.527 174.600 -0.177 0.000 1.171 35 S CA 0.202 58.311 58.200 -0.151 0.000 1.064 35 S CB 1.297 64.349 63.200 -0.247 0.000 0.967 35 S HN 1.652 nan 8.310 nan 0.000 0.484 36 V N 3.886 123.724 119.914 -0.126 0.000 2.525 36 V HA 0.862 4.983 4.120 0.000 0.000 0.299 36 V C -0.231 175.922 176.094 0.098 0.000 1.034 36 V CA -0.455 61.857 62.300 0.020 0.000 0.863 36 V CB 1.317 33.210 31.823 0.117 0.000 0.999 36 V HN 0.855 nan 8.190 nan 0.000 0.423 37 T N 2.747 117.393 114.554 0.153 0.000 2.945 37 T HA 0.565 4.915 4.350 0.000 0.000 0.286 37 T C -0.379 174.521 174.700 0.334 0.000 1.025 37 T CA -0.543 61.704 62.100 0.245 0.000 1.039 37 T CB 1.390 70.353 68.868 0.159 0.000 1.068 37 T HN 1.011 nan 8.240 nan 0.000 0.497 38 Y N 2.634 122.970 120.300 0.060 0.000 2.721 38 Y HA 0.258 4.808 4.550 0.000 0.000 0.329 38 Y C 0.796 176.669 175.900 -0.044 0.000 1.211 38 Y CA -0.178 57.757 58.100 -0.276 0.000 1.512 38 Y CB 0.078 38.470 38.460 -0.114 0.000 1.249 38 Y HN 0.512 nan 8.280 nan 0.000 0.549 39 V N 3.971 123.644 119.914 -0.403 0.000 2.490 39 V HA 0.067 4.187 4.120 0.000 0.000 0.238 39 V C 0.411 176.085 176.094 -0.700 0.000 1.056 39 V CA 0.560 62.656 62.300 -0.341 0.000 1.075 39 V CB 0.082 31.876 31.823 -0.048 0.000 0.746 39 V HN 0.798 nan 8.190 nan 0.000 0.479 40 c N -1.066 117.046 118.600 -0.813 0.000 3.307 40 c HA 0.655 5.225 4.570 0.000 0.000 0.333 40 c C 0.682 174.561 174.090 -0.351 0.000 1.291 40 c CA -0.711 55.251 56.329 -0.612 0.000 1.273 40 c CB 0.895 43.152 42.510 -0.423 0.000 1.580 40 c HN 0.605 nan 8.230 nan 0.000 0.481 41 G N 0.329 109.028 108.800 -0.168 0.000 2.621 41 G HA2 0.661 4.621 3.960 0.000 0.000 0.271 41 G HA3 0.661 4.621 3.960 0.000 0.000 0.271 41 G C 0.052 174.810 174.900 -0.236 0.000 1.236 41 G CA 0.514 45.473 45.100 -0.234 0.000 0.958 41 G HN 1.538 nan 8.290 nan 0.000 0.512 42 G N -2.154 106.430 108.800 -0.360 0.000 2.441 42 G HA2 0.541 4.501 3.960 0.000 0.000 0.294 42 G HA3 0.541 4.501 3.960 0.000 0.000 0.294 42 G C -1.355 173.474 174.900 -0.118 0.000 1.393 42 G CA -0.202 44.809 45.100 -0.150 0.000 0.796 42 G HN 0.972 nan 8.290 nan 0.000 0.494 43 S N -0.611 115.101 115.700 0.020 0.000 2.540 43 S HA 0.618 5.088 4.470 0.000 0.000 0.275 43 S C -1.012 173.660 174.600 0.120 0.000 1.123 43 S CA -0.604 57.666 58.200 0.117 0.000 0.907 43 S CB 1.749 65.018 63.200 0.115 0.000 1.081 43 S HN 0.643 nan 8.310 nan 0.000 0.476 44 L N 4.501 125.826 121.223 0.170 0.000 2.275 44 L HA 0.377 4.717 4.340 0.000 0.000 0.288 44 L C 0.007 176.955 176.870 0.130 0.000 1.046 44 L CA -0.516 54.407 54.840 0.138 0.000 0.805 44 L CB 1.157 43.305 42.059 0.147 0.000 1.193 44 L HN 0.749 nan 8.230 nan 0.000 0.426 45 M N 2.102 121.775 119.600 0.122 0.000 2.530 45 M HA 0.119 4.599 4.480 0.000 0.000 0.245 45 M C 1.068 177.437 176.300 0.114 0.000 1.198 45 M CA 0.621 55.985 55.300 0.107 0.000 1.225 45 M CB -0.809 31.860 32.600 0.115 0.000 1.232 45 M HN 0.500 nan 8.290 nan 0.000 0.494 46 S N 0.212 116.011 115.700 0.164 0.000 2.730 46 S HA 0.341 4.811 4.470 0.000 0.000 0.284 46 S C -1.933 172.705 174.600 0.064 0.000 1.153 46 S CA -1.569 56.720 58.200 0.147 0.000 0.995 46 S CB 1.118 64.496 63.200 0.297 0.000 1.058 46 S HN -0.065 nan 8.310 nan 0.000 0.552 47 P HA 0.066 nan 4.420 nan 0.000 0.228 47 P C 0.438 177.657 177.300 -0.135 0.000 1.151 47 P CA 0.795 63.875 63.100 -0.032 0.000 0.770 47 P CB -0.086 31.606 31.700 -0.012 0.000 0.786 48 c N -5.303 113.208 118.600 -0.148 0.000 2.964 48 c HA 0.248 4.819 4.570 0.000 0.000 0.358 48 c C 0.803 174.638 174.090 -0.425 0.000 1.289 48 c CA -0.577 55.542 56.329 -0.350 0.000 1.856 48 c CB -0.957 41.291 42.510 -0.438 0.000 2.488 48 c HN 0.173 nan 8.230 nan 0.000 0.604 49 W N 1.397 122.633 121.300 -0.106 0.000 2.433 49 W HA 0.594 5.254 4.660 0.000 0.000 0.315 49 W C -0.621 175.853 176.519 -0.076 0.000 1.087 49 W CA -0.402 56.890 57.345 -0.089 0.000 1.205 49 W CB 1.015 30.438 29.460 -0.061 0.000 1.288 49 W HN -0.211 nan 8.180 nan 0.000 0.504 50 V N 5.590 125.641 119.914 0.229 0.000 2.513 50 V HA 0.437 4.557 4.120 0.000 0.000 0.299 50 V C -0.315 175.870 176.094 0.152 0.000 1.035 50 V CA -1.152 61.227 62.300 0.132 0.000 0.889 50 V CB 1.731 33.578 31.823 0.039 0.000 0.988 50 V HN 0.436 nan 8.190 nan 0.000 0.440 51 I N 2.875 123.511 120.570 0.111 0.000 2.377 51 I HA 0.566 4.736 4.170 0.000 0.000 0.293 51 I C 0.324 176.485 176.117 0.073 0.000 0.987 51 I CA 0.555 61.914 61.300 0.098 0.000 1.185 51 I CB 1.830 39.880 38.000 0.082 0.000 1.341 51 I HN 0.817 nan 8.210 nan 0.000 0.455 52 S N 4.553 120.308 115.700 0.091 0.000 3.255 52 S HA 0.861 5.331 4.470 0.000 0.000 0.305 52 S C -1.009 173.614 174.600 0.037 0.000 1.067 52 S CA -0.367 57.880 58.200 0.078 0.000 0.966 52 S CB 1.488 64.812 63.200 0.208 0.000 1.366 52 S HN 0.644 nan 8.310 nan 0.000 0.717 53 A N 0.778 123.574 122.820 -0.041 0.000 2.342 53 A HA 0.569 4.889 4.320 0.000 0.000 0.323 53 A C 0.994 178.467 177.584 -0.185 0.000 1.125 53 A CA 0.067 52.023 52.037 -0.136 0.000 0.785 53 A CB 0.795 19.654 19.000 -0.235 0.000 1.221 53 A HN 0.869 nan 8.150 nan 0.000 0.463 54 T N -0.198 114.283 114.554 -0.122 0.000 2.708 54 T HA -0.246 4.104 4.350 0.000 0.000 0.266 54 T C 1.510 175.966 174.700 -0.407 0.000 1.037 54 T CA 1.859 63.847 62.100 -0.187 0.000 1.146 54 T CB -0.844 67.814 68.868 -0.350 0.000 0.865 54 T HN 0.910 nan 8.240 nan 0.000 0.435 55 H N 0.233 119.057 119.070 -0.409 0.000 2.568 55 H HA 0.037 4.593 4.556 0.000 0.000 0.285 55 H C 0.988 176.154 175.328 -0.270 0.000 1.048 55 H CA 0.731 56.619 56.048 -0.266 0.000 1.197 55 H CB -0.901 28.993 29.762 0.219 0.000 1.343 55 H HN 0.463 nan 8.280 nan 0.000 0.614 56 c N -0.393 117.685 118.600 -0.869 0.000 2.674 56 c HA 0.140 4.710 4.570 0.000 0.000 0.276 56 c C 1.403 175.038 174.090 -0.759 0.000 1.300 56 c CA -0.256 55.475 56.329 -0.996 0.000 1.732 56 c CB -0.741 40.816 42.510 -1.588 0.000 2.076 56 c HN 0.535 nan 8.230 nan 0.000 0.548 57 F N -0.866 119.050 119.950 -0.057 0.000 2.728 57 F HA 0.306 4.833 4.527 0.000 0.000 0.314 57 F C 1.829 177.666 175.800 0.060 0.000 1.094 57 F CA -0.360 57.675 58.000 0.059 0.000 1.217 57 F CB -0.704 38.236 39.000 -0.100 0.000 1.056 57 F HN -0.091 nan 8.300 nan 0.000 0.577 58 I N 1.341 121.947 120.570 0.060 0.000 2.143 58 I HA -0.336 3.834 4.170 0.000 0.000 0.245 58 I C 1.780 177.907 176.117 0.016 0.000 1.068 58 I CA 1.708 63.015 61.300 0.011 0.000 1.326 58 I CB -0.833 37.143 38.000 -0.039 0.000 1.028 58 I HN 0.164 nan 8.210 nan 0.000 0.412 59 D N -1.389 119.014 120.400 0.005 0.000 2.289 59 D HA -0.082 4.558 4.640 0.000 0.000 0.207 59 D C 0.340 176.351 176.300 -0.482 0.000 0.966 59 D CA 0.861 54.729 54.000 -0.221 0.000 0.868 59 D CB 0.018 40.687 40.800 -0.217 0.000 0.943 59 D HN 0.386 nan 8.370 nan 0.000 0.514 60 Y N 0.168 120.540 120.300 0.120 0.000 2.658 60 Y HA 0.241 4.791 4.550 0.000 0.000 0.362 60 Y C -1.704 174.349 175.900 0.256 0.000 1.017 60 Y CA -1.712 56.477 58.100 0.149 0.000 1.134 60 Y CB 1.602 40.127 38.460 0.109 0.000 1.144 60 Y HN -0.106 nan 8.280 nan 0.000 0.655 61 P HA -0.135 nan 4.420 nan 0.000 0.225 61 P C 0.385 177.800 177.300 0.192 0.000 1.156 61 P CA 0.754 63.973 63.100 0.197 0.000 0.787 61 P CB 0.510 32.272 31.700 0.103 0.000 0.802 62 K N 1.786 122.315 120.400 0.216 0.000 2.322 62 K HA 0.043 4.363 4.320 0.000 0.000 0.283 62 K C 1.143 177.868 176.600 0.208 0.000 1.042 62 K CA -0.144 56.242 56.287 0.164 0.000 0.958 62 K CB 0.800 33.374 32.500 0.125 0.000 0.984 62 K HN -0.185 nan 8.250 nan 0.000 0.473 63 K N 3.253 123.727 120.400 0.122 0.000 2.005 63 K HA -0.279 4.041 4.320 0.000 0.000 0.229 63 K C 1.120 177.817 176.600 0.162 0.000 1.050 63 K CA 2.778 59.123 56.287 0.098 0.000 0.994 63 K CB -0.072 32.454 32.500 0.044 0.000 0.736 63 K HN 0.677 nan 8.250 nan 0.000 0.448 64 E N 0.709 120.973 120.200 0.108 0.000 2.393 64 E HA -0.163 4.187 4.350 0.000 0.000 0.201 64 E C 1.121 177.767 176.600 0.077 0.000 1.025 64 E CA 1.183 57.632 56.400 0.082 0.000 0.856 64 E CB -0.111 29.619 29.700 0.051 0.000 0.771 64 E HN 0.339 nan 8.360 nan 0.000 0.526 65 D N -0.997 119.458 120.400 0.093 0.000 2.363 65 D HA -0.025 4.615 4.640 0.000 0.000 0.226 65 D C -0.650 175.458 176.300 -0.320 0.000 1.020 65 D CA 0.548 54.480 54.000 -0.114 0.000 0.892 65 D CB 0.117 40.792 40.800 -0.208 0.000 0.900 65 D HN 0.203 nan 8.370 nan 0.000 0.531 66 Y N -0.815 119.517 120.300 0.054 0.000 2.499 66 Y HA 0.514 5.064 4.550 0.000 0.000 0.347 66 Y C -0.074 175.871 175.900 0.074 0.000 0.987 66 Y CA -1.081 57.064 58.100 0.075 0.000 1.044 66 Y CB 1.556 40.044 38.460 0.045 0.000 1.245 66 Y HN -0.345 nan 8.280 nan 0.000 0.461 67 I N 1.818 122.558 120.570 0.283 0.000 2.740 67 I HA 0.633 4.803 4.170 0.000 0.000 0.303 67 I C -1.188 175.080 176.117 0.252 0.000 1.044 67 I CA -0.939 60.471 61.300 0.183 0.000 1.064 67 I CB 2.300 40.370 38.000 0.117 0.000 1.249 67 I HN 0.340 nan 8.210 nan 0.000 0.433 68 V N 5.952 125.944 119.914 0.131 0.000 2.569 68 V HA 0.511 4.631 4.120 0.000 0.000 0.301 68 V C -1.730 174.433 176.094 0.115 0.000 1.044 68 V CA -0.337 62.105 62.300 0.237 0.000 0.874 68 V CB 1.369 33.341 31.823 0.249 0.000 1.002 68 V HN 0.533 nan 8.190 nan 0.000 0.424 69 Y N 6.410 126.926 120.300 0.360 0.000 2.326 69 Y HA 0.689 5.239 4.550 0.000 0.000 0.337 69 Y C -0.104 175.994 175.900 0.330 0.000 1.023 69 Y CA -0.613 57.659 58.100 0.285 0.000 1.143 69 Y CB 1.799 40.414 38.460 0.258 0.000 1.183 69 Y HN 0.499 nan 8.280 nan 0.000 0.485 70 L N 2.511 123.998 121.223 0.440 0.000 2.313 70 L HA 0.634 4.974 4.340 0.000 0.000 0.283 70 L C 0.392 177.438 176.870 0.293 0.000 1.013 70 L CA -0.530 54.540 54.840 0.383 0.000 0.816 70 L CB 1.407 43.743 42.059 0.462 0.000 1.236 70 L HN 0.806 nan 8.230 nan 0.000 0.419 71 G N 2.838 111.786 108.800 0.247 0.000 2.401 71 G HA2 -0.249 3.711 3.960 0.000 0.000 0.283 71 G HA3 -0.249 3.711 3.960 0.000 0.000 0.283 71 G C -0.049 174.963 174.900 0.188 0.000 1.117 71 G CA 0.143 45.347 45.100 0.174 0.000 1.051 71 G HN 0.648 nan 8.290 nan 0.000 0.510 72 R N -0.416 120.231 120.500 0.246 0.000 2.480 72 R HA 0.693 5.033 4.340 0.000 0.000 0.306 72 R C 1.113 177.553 176.300 0.233 0.000 0.958 72 R CA -0.106 56.142 56.100 0.246 0.000 0.861 72 R CB 1.079 31.596 30.300 0.362 0.000 1.171 72 R HN 0.077 nan 8.270 nan 0.000 0.445 73 S N 3.743 119.545 115.700 0.169 0.000 2.511 73 S HA 0.163 4.633 4.470 0.000 0.000 0.214 73 S C -0.180 174.589 174.600 0.282 0.000 0.997 73 S CA -0.153 58.130 58.200 0.138 0.000 0.908 73 S CB 0.032 63.267 63.200 0.059 0.000 0.803 73 S HN 0.656 nan 8.310 nan 0.000 0.504 74 R N -0.161 120.520 120.500 0.300 0.000 2.698 74 R HA 0.518 4.858 4.340 0.000 0.000 0.275 74 R C -0.027 176.161 176.300 -0.187 0.000 1.001 74 R CA -0.892 55.304 56.100 0.161 0.000 0.896 74 R CB 0.708 31.028 30.300 0.035 0.000 1.218 74 R HN -0.080 nan 8.270 nan 0.000 0.462 75 L N 1.602 122.433 121.223 -0.653 0.000 2.079 75 L HA -0.186 4.154 4.340 0.000 0.000 0.210 75 L C 0.808 177.517 176.870 -0.269 0.000 1.081 75 L CA 2.367 56.690 54.840 -0.863 0.000 0.752 75 L CB -0.455 41.128 42.059 -0.793 0.000 0.896 75 L HN 0.902 nan 8.230 nan 0.000 0.433 76 N N -2.823 115.756 118.700 -0.203 0.000 2.317 76 N HA 0.120 4.860 4.740 0.000 0.000 0.199 76 N C 0.054 175.469 175.510 -0.159 0.000 1.145 76 N CA 0.463 53.431 53.050 -0.136 0.000 0.882 76 N CB 0.176 38.604 38.487 -0.098 0.000 1.113 76 N HN 0.298 nan 8.380 nan 0.000 0.486 77 S N -0.746 114.860 115.700 -0.156 0.000 2.599 77 S HA 0.519 4.989 4.470 0.000 0.000 0.294 77 S C -0.832 173.677 174.600 -0.152 0.000 1.094 77 S CA -1.057 57.061 58.200 -0.137 0.000 0.931 77 S CB 1.285 64.433 63.200 -0.088 0.000 1.093 77 S HN -0.039 nan 8.310 nan 0.000 0.488 78 N N 1.201 119.823 118.700 -0.129 0.000 2.492 78 N HA 0.351 5.091 4.740 0.000 0.000 0.260 78 N C -0.521 174.958 175.510 -0.053 0.000 1.215 78 N CA 0.393 53.381 53.050 -0.104 0.000 0.923 78 N CB 0.531 38.980 38.487 -0.065 0.000 1.092 78 N HN 0.630 nan 8.380 nan 0.000 0.448 79 T N 1.959 116.498 114.554 -0.025 0.000 2.867 79 T HA 0.208 4.558 4.350 0.000 0.000 0.282 79 T C 0.021 174.729 174.700 0.013 0.000 1.000 79 T CA -0.504 61.600 62.100 0.006 0.000 1.042 79 T CB 0.900 69.790 68.868 0.036 0.000 0.973 79 T HN 0.252 nan 8.240 nan 0.000 0.465 80 Q N 1.379 121.185 119.800 0.010 0.000 2.263 80 Q HA 0.449 4.789 4.340 0.000 0.000 0.270 80 Q C 1.105 177.117 176.000 0.021 0.000 1.104 80 Q CA 1.295 57.104 55.803 0.011 0.000 0.909 80 Q CB 0.076 28.817 28.738 0.004 0.000 1.214 80 Q HN 1.068 nan 8.270 nan 0.000 0.400 81 G N 2.227 111.042 108.800 0.026 0.000 2.296 81 G HA2 -0.216 3.744 3.960 0.000 0.000 0.188 81 G HA3 -0.216 3.744 3.960 0.000 0.000 0.188 81 G C -0.153 174.777 174.900 0.050 0.000 1.000 81 G CA -0.086 45.035 45.100 0.034 0.000 0.672 81 G HN 0.640 nan 8.290 nan 0.000 0.483 82 E N 0.155 120.394 120.200 0.065 0.000 2.437 82 E HA 0.462 4.812 4.350 0.000 0.000 0.263 82 E C -0.047 176.588 176.600 0.057 0.000 1.030 82 E CA 0.087 56.552 56.400 0.109 0.000 0.934 82 E CB 0.713 30.510 29.700 0.161 0.000 0.943 82 E HN 0.266 nan 8.360 nan 0.000 0.444 83 M N 2.341 121.957 119.600 0.027 0.000 2.326 83 M HA 0.295 4.775 4.480 0.000 0.000 0.306 83 M C -1.024 174.962 176.300 -0.523 0.000 1.054 83 M CA -0.450 54.708 55.300 -0.237 0.000 0.922 83 M CB 2.023 34.484 32.600 -0.231 0.000 1.632 83 M HN 0.605 nan 8.290 nan 0.000 0.436 84 K N 3.199 123.149 120.400 -0.751 0.000 2.156 84 K HA 0.784 5.104 4.320 0.000 0.000 0.254 84 K C -1.800 174.194 176.600 -1.010 0.000 0.950 84 K CA -0.347 55.419 56.287 -0.868 0.000 0.849 84 K CB 1.073 33.144 32.500 -0.715 0.000 1.100 84 K HN 0.611 nan 8.250 nan 0.000 0.434 85 F N 0.561 120.384 119.950 -0.212 0.000 2.643 85 F HA 0.374 4.901 4.527 0.000 0.000 0.314 85 F C -0.050 175.692 175.800 -0.096 0.000 1.096 85 F CA -1.168 56.760 58.000 -0.120 0.000 0.953 85 F CB 1.494 40.442 39.000 -0.086 0.000 1.345 85 F HN 0.361 nan 8.300 nan 0.000 0.468 86 E N 0.224 120.509 120.200 0.141 0.000 2.267 86 E HA 0.544 4.894 4.350 0.000 0.000 0.258 86 E C -0.750 175.882 176.600 0.054 0.000 1.074 86 E CA -0.689 55.758 56.400 0.078 0.000 0.915 86 E CB 1.726 31.450 29.700 0.041 0.000 1.186 86 E HN 0.305 nan 8.360 nan 0.000 0.439 87 V N 2.566 122.497 119.914 0.028 0.000 2.326 87 V HA 0.065 4.185 4.120 0.000 0.000 0.254 87 V C 0.756 176.809 176.094 -0.069 0.000 1.022 87 V CA -0.318 61.959 62.300 -0.038 0.000 1.074 87 V CB 0.400 32.204 31.823 -0.032 0.000 1.305 87 V HN 0.442 nan 8.190 nan 0.000 0.506 88 E N 1.602 121.749 120.200 -0.089 0.000 2.448 88 E HA -0.128 4.222 4.350 0.000 0.000 0.203 88 E C 0.531 177.073 176.600 -0.098 0.000 1.046 88 E CA 0.728 57.078 56.400 -0.084 0.000 0.871 88 E CB 0.030 29.674 29.700 -0.094 0.000 0.790 88 E HN 0.736 nan 8.360 nan 0.000 0.545 89 N N -0.275 118.341 118.700 -0.139 0.000 2.519 89 N HA 0.186 4.926 4.740 0.000 0.000 0.291 89 N C -1.964 173.492 175.510 -0.090 0.000 1.107 89 N CA -0.426 52.565 53.050 -0.099 0.000 0.904 89 N CB 1.184 39.597 38.487 -0.122 0.000 1.500 89 N HN -0.130 nan 8.380 nan 0.000 0.510 90 L N 5.715 126.890 121.223 -0.081 0.000 2.298 90 L HA 0.630 4.970 4.340 0.000 0.000 0.284 90 L C -1.117 175.710 176.870 -0.072 0.000 1.013 90 L CA -0.737 54.007 54.840 -0.161 0.000 0.824 90 L CB 0.903 42.800 42.059 -0.268 0.000 1.221 90 L HN 0.551 nan 8.230 nan 0.000 0.418 91 I N 4.955 125.506 120.570 -0.032 0.000 2.389 91 I HA 0.436 4.606 4.170 0.000 0.000 0.288 91 I C -1.807 174.370 176.117 0.100 0.000 0.999 91 I CA -0.771 60.542 61.300 0.021 0.000 1.129 91 I CB 1.783 39.769 38.000 -0.024 0.000 1.288 91 I HN 0.434 nan 8.210 nan 0.000 0.444 92 L N 7.125 128.415 121.223 0.112 0.000 2.309 92 L HA 0.390 4.730 4.340 0.000 0.000 0.282 92 L C 0.339 177.353 176.870 0.241 0.000 1.036 92 L CA -0.481 54.446 54.840 0.143 0.000 0.806 92 L CB 0.681 42.791 42.059 0.084 0.000 1.220 92 L HN 0.535 nan 8.230 nan 0.000 0.429 93 H N 4.035 123.141 119.070 0.060 0.000 3.145 93 H HA -0.001 4.555 4.556 0.000 0.000 0.263 93 H C 0.978 176.362 175.328 0.094 0.000 1.057 93 H CA 0.257 56.269 56.048 -0.061 0.000 1.477 93 H CB 0.686 30.155 29.762 -0.488 0.000 1.529 93 H HN 0.628 nan 8.280 nan 0.000 0.508 94 K N 2.852 123.482 120.400 0.385 0.000 2.173 94 K HA -0.184 4.136 4.320 0.000 0.000 0.207 94 K C 0.480 177.277 176.600 0.328 0.000 1.046 94 K CA 1.938 58.418 56.287 0.322 0.000 0.929 94 K CB 0.246 32.917 32.500 0.285 0.000 0.720 94 K HN 0.319 nan 8.250 nan 0.000 0.453 95 D N -0.129 120.556 120.400 0.474 0.000 2.349 95 D HA -0.027 4.613 4.640 0.000 0.000 0.215 95 D C -0.149 176.161 176.300 0.018 0.000 1.016 95 D CA -0.003 54.103 54.000 0.176 0.000 0.870 95 D CB -0.298 40.560 40.800 0.097 0.000 0.917 95 D HN 0.239 nan 8.370 nan 0.000 0.524 96 Y N 1.937 122.193 120.300 -0.074 0.000 2.987 96 Y HA -0.010 4.540 4.550 0.000 0.000 0.339 96 Y C 0.481 176.375 175.900 -0.011 0.000 1.272 96 Y CA 0.033 58.093 58.100 -0.066 0.000 1.562 96 Y CB 0.306 38.759 38.460 -0.012 0.000 1.253 96 Y HN -0.110 nan 8.280 nan 0.000 0.604 97 S N 3.139 118.381 115.700 -0.765 0.000 2.671 97 S HA 0.978 5.448 4.470 0.000 0.000 0.277 97 S C -1.177 172.906 174.600 -0.861 0.000 1.165 97 S CA -0.614 57.251 58.200 -0.559 0.000 0.822 97 S CB 1.665 64.772 63.200 -0.154 0.000 1.150 97 S HN 1.345 nan 8.310 nan 0.000 0.479 98 A N 0.518 123.035 122.820 -0.506 0.000 2.594 98 A HA 0.698 5.018 4.320 0.000 0.000 0.296 98 A C -1.303 176.068 177.584 -0.356 0.000 1.061 98 A CA -0.825 50.869 52.037 -0.572 0.000 0.689 98 A CB 0.841 19.442 19.000 -0.665 0.000 1.280 98 A HN 0.769 nan 8.150 nan 0.000 0.406 99 D N 0.283 120.450 120.400 -0.388 0.000 2.415 99 D HA 0.294 4.934 4.640 0.000 0.000 0.265 99 D C 1.621 177.726 176.300 -0.326 0.000 1.206 99 D CA 0.706 54.536 54.000 -0.284 0.000 1.113 99 D CB -0.566 40.097 40.800 -0.227 0.000 1.192 99 D HN 0.648 nan 8.370 nan 0.000 0.586 100 T N -1.917 112.479 114.554 -0.262 0.000 2.995 100 T HA -0.011 4.339 4.350 0.000 0.000 0.269 100 T C 1.598 176.135 174.700 -0.271 0.000 1.091 100 T CA 0.738 62.705 62.100 -0.221 0.000 1.128 100 T CB -0.041 68.737 68.868 -0.149 0.000 0.891 100 T HN 0.260 nan 8.240 nan 0.000 0.492 101 L N -0.687 120.298 121.223 -0.397 0.000 2.920 101 L HA 0.649 4.989 4.340 0.000 0.000 0.168 101 L C 1.196 177.574 176.870 -0.819 0.000 1.141 101 L CA 0.224 54.789 54.840 -0.459 0.000 0.859 101 L CB -0.118 41.678 42.059 -0.439 0.000 1.398 101 L HN 0.330 nan 8.230 nan 0.000 0.517 102 A N -0.349 121.736 122.820 -1.226 0.000 2.302 102 A HA 0.443 4.763 4.320 0.000 0.000 0.285 102 A C -1.013 175.840 177.584 -1.219 0.000 1.105 102 A CA -0.166 50.705 52.037 -1.944 0.000 0.816 102 A CB 0.114 18.063 19.000 -1.753 0.000 1.067 102 A HN 0.537 nan 8.150 nan 0.000 0.489 103 H N 1.571 119.899 119.070 -1.236 0.000 2.547 103 H HA 0.366 4.922 4.556 0.000 0.000 0.342 103 H C -0.867 174.097 175.328 -0.607 0.000 1.048 103 H CA -0.821 54.778 56.048 -0.748 0.000 1.204 103 H CB 1.141 30.738 29.762 -0.275 0.000 1.493 103 H HN 0.751 nan 8.280 nan 0.000 0.511 104 H N 1.741 120.677 119.070 -0.223 0.000 2.496 104 H HA 0.078 4.634 4.556 0.000 0.000 0.342 104 H C 0.639 175.875 175.328 -0.153 0.000 1.170 104 H CA -0.736 55.232 56.048 -0.133 0.000 1.274 104 H CB 0.920 30.579 29.762 -0.171 0.000 1.538 104 H HN 0.696 nan 8.280 nan 0.000 0.542 105 N N 1.124 119.850 118.700 0.043 0.000 2.708 105 N HA -0.207 4.533 4.740 0.000 0.000 0.251 105 N C -0.569 174.809 175.510 -0.220 0.000 1.017 105 N CA 0.836 53.778 53.050 -0.180 0.000 0.742 105 N CB -0.921 37.261 38.487 -0.508 0.000 0.943 105 N HN 0.605 nan 8.380 nan 0.000 0.539 106 D N 0.955 121.291 120.400 -0.107 0.000 2.500 106 D HA 0.434 5.074 4.640 0.000 0.000 0.219 106 D C -0.266 175.930 176.300 -0.173 0.000 1.137 106 D CA -0.088 53.955 54.000 0.071 0.000 0.946 106 D CB 0.030 40.969 40.800 0.232 0.000 1.022 106 D HN 0.266 nan 8.370 nan 0.000 0.518 107 I N 1.811 122.235 120.570 -0.242 0.000 2.710 107 I HA 0.532 4.702 4.170 0.000 0.000 0.290 107 I C -1.877 174.148 176.117 -0.154 0.000 1.318 107 I CA -0.470 60.642 61.300 -0.312 0.000 1.045 107 I CB 1.771 39.334 38.000 -0.730 0.000 1.307 107 I HN 0.339 nan 8.210 nan 0.000 0.424 108 A N 7.695 130.539 122.820 0.040 0.000 2.488 108 A HA 0.802 5.122 4.320 0.000 0.000 0.298 108 A C -1.986 175.715 177.584 0.195 0.000 1.044 108 A CA -0.478 51.664 52.037 0.176 0.000 0.693 108 A CB 1.893 21.035 19.000 0.237 0.000 1.272 108 A HN 0.582 nan 8.150 nan 0.000 0.402 109 L N 1.989 123.337 121.223 0.208 0.000 2.322 109 L HA 0.599 4.939 4.340 0.000 0.000 0.281 109 L C -1.276 175.705 176.870 0.185 0.000 1.014 109 L CA -0.651 54.291 54.840 0.171 0.000 0.815 109 L CB 1.606 43.647 42.059 -0.030 0.000 1.247 109 L HN 0.613 nan 8.230 nan 0.000 0.421 110 L N 3.769 125.107 121.223 0.192 0.000 2.333 110 L HA 0.495 4.835 4.340 0.000 0.000 0.280 110 L C -0.273 176.574 176.870 -0.039 0.000 1.004 110 L CA -0.378 54.473 54.840 0.017 0.000 0.820 110 L CB 1.576 43.542 42.059 -0.154 0.000 1.247 110 L HN 0.350 nan 8.230 nan 0.000 0.416 111 K N 3.928 124.092 120.400 -0.392 0.000 2.156 111 K HA 0.803 5.123 4.320 0.000 0.000 0.271 111 K C -0.823 175.493 176.600 -0.473 0.000 0.995 111 K CA -0.343 55.425 56.287 -0.865 0.000 0.890 111 K CB 0.963 32.686 32.500 -1.295 0.000 1.073 111 K HN 0.630 nan 8.250 nan 0.000 0.454 112 I N -0.353 119.941 120.570 -0.461 0.000 2.785 112 I HA 0.655 4.825 4.170 0.000 0.000 0.302 112 I C -0.871 175.105 176.117 -0.236 0.000 1.069 112 I CA -1.184 59.925 61.300 -0.318 0.000 1.045 112 I CB 2.388 40.126 38.000 -0.436 0.000 1.236 112 I HN 0.472 nan 8.210 nan 0.000 0.429 113 R N 2.338 122.803 120.500 -0.057 0.000 2.548 113 R HA 0.481 4.821 4.340 0.000 0.000 0.280 113 R C -0.801 175.618 176.300 0.198 0.000 1.061 113 R CA -0.486 55.638 56.100 0.040 0.000 0.915 113 R CB 2.556 32.844 30.300 -0.019 0.000 1.210 113 R HN 0.839 nan 8.270 nan 0.000 0.442 114 S N 0.858 116.713 115.700 0.259 0.000 2.617 114 S HA 0.046 4.516 4.470 0.000 0.000 0.259 114 S C 1.165 175.780 174.600 0.026 0.000 1.301 114 S CA -0.286 57.992 58.200 0.129 0.000 0.984 114 S CB 0.835 64.079 63.200 0.073 0.000 0.954 114 S HN 0.552 nan 8.310 nan 0.000 0.572 115 K N 0.301 120.680 120.400 -0.034 0.000 2.281 115 K HA -0.144 4.176 4.320 0.000 0.000 0.203 115 K C 0.952 177.543 176.600 -0.015 0.000 1.046 115 K CA 1.521 57.788 56.287 -0.032 0.000 0.938 115 K CB -0.008 32.460 32.500 -0.053 0.000 0.737 115 K HN 0.400 nan 8.250 nan 0.000 0.458 116 E N -1.700 118.495 120.200 -0.007 0.000 2.340 116 E HA 0.098 4.448 4.350 0.000 0.000 0.198 116 E C 0.571 177.174 176.600 0.005 0.000 0.961 116 E CA 0.734 57.133 56.400 -0.002 0.000 0.905 116 E CB 1.052 30.752 29.700 -0.001 0.000 0.884 116 E HN 0.421 nan 8.360 nan 0.000 0.491 117 G N 1.395 110.204 108.800 0.015 0.000 2.186 117 G HA2 -0.204 3.756 3.960 0.000 0.000 0.130 117 G HA3 -0.204 3.756 3.960 0.000 0.000 0.130 117 G C -0.268 174.643 174.900 0.018 0.000 1.031 117 G CA -0.155 44.952 45.100 0.012 0.000 0.697 117 G HN 0.200 nan 8.290 nan 0.000 0.494 118 R N -0.585 119.944 120.500 0.048 0.000 2.474 118 R HA 0.816 5.156 4.340 0.000 0.000 0.295 118 R C 0.845 177.195 176.300 0.083 0.000 0.980 118 R CA -0.396 55.740 56.100 0.059 0.000 0.934 118 R CB 0.871 31.213 30.300 0.070 0.000 1.101 118 R HN 0.078 nan 8.270 nan 0.000 0.469 119 c N 1.314 119.919 118.600 0.008 0.000 2.946 119 c HA 0.390 4.960 4.570 0.000 0.000 0.257 119 c C 1.150 175.242 174.090 0.002 0.000 1.644 119 c CA 0.218 56.503 56.329 -0.073 0.000 1.918 119 c CB -0.039 42.405 42.510 -0.110 0.000 2.002 119 c HN 0.920 nan 8.230 nan 0.000 0.635 120 A N 0.230 122.989 122.820 -0.102 0.000 2.303 120 A HA 0.581 4.901 4.320 0.000 0.000 0.317 120 A C -0.646 176.991 177.584 0.088 0.000 1.149 120 A CA -0.169 51.883 52.037 0.025 0.000 0.822 120 A CB 0.433 19.351 19.000 -0.138 0.000 1.131 120 A HN 0.783 nan 8.150 nan 0.000 0.493 121 Q N 1.379 121.268 119.800 0.149 0.000 2.340 121 Q HA 0.430 4.770 4.340 0.000 0.000 0.268 121 Q C -2.720 173.344 176.000 0.107 0.000 1.031 121 Q CA -1.776 54.090 55.803 0.106 0.000 0.804 121 Q CB 2.151 30.945 28.738 0.094 0.000 1.286 121 Q HN 0.477 nan 8.270 nan 0.000 0.448 122 P HA 0.228 nan 4.420 nan 0.000 0.273 122 P C -0.718 176.628 177.300 0.076 0.000 1.531 122 P CA -0.044 63.109 63.100 0.088 0.000 1.027 122 P CB 0.841 32.591 31.700 0.083 0.000 1.387 123 S N 2.136 117.882 115.700 0.076 0.000 2.677 123 S HA 0.371 4.841 4.470 0.000 0.000 0.290 123 S C 1.301 175.930 174.600 0.048 0.000 1.124 123 S CA -0.876 57.359 58.200 0.058 0.000 1.017 123 S CB 0.833 64.067 63.200 0.057 0.000 1.215 123 S HN 0.297 nan 8.310 nan 0.000 0.524 124 R N 1.105 121.626 120.500 0.035 0.000 2.341 124 R HA -0.076 4.264 4.340 0.000 0.000 0.213 124 R C 0.962 177.264 176.300 0.004 0.000 1.082 124 R CA 1.648 57.761 56.100 0.021 0.000 1.017 124 R CB -0.718 29.592 30.300 0.016 0.000 0.860 124 R HN 0.887 nan 8.270 nan 0.000 0.473 125 T N -4.667 109.896 114.554 0.015 0.000 3.131 125 T HA 0.318 4.668 4.350 0.000 0.000 0.283 125 T C 0.492 175.208 174.700 0.026 0.000 0.906 125 T CA -0.387 61.713 62.100 0.000 0.000 0.882 125 T CB 0.232 69.111 68.868 0.019 0.000 1.208 125 T HN -0.045 nan 8.240 nan 0.000 0.561 126 I N 1.880 122.488 120.570 0.063 0.000 2.439 126 I HA 0.718 4.888 4.170 0.000 0.000 0.285 126 I C -0.997 175.191 176.117 0.117 0.000 1.021 126 I CA -0.656 60.709 61.300 0.109 0.000 1.091 126 I CB 1.986 40.076 38.000 0.149 0.000 1.242 126 I HN 0.129 nan 8.210 nan 0.000 0.439 127 Q N 4.307 124.199 119.800 0.154 0.000 2.527 127 Q HA 0.409 4.749 4.340 0.000 0.000 0.280 127 Q C -0.835 175.346 176.000 0.301 0.000 0.977 127 Q CA -0.714 55.212 55.803 0.206 0.000 0.837 127 Q CB 1.936 30.804 28.738 0.215 0.000 1.454 127 Q HN 0.702 nan 8.270 nan 0.000 0.387 128 T N 0.257 114.958 114.554 0.244 0.000 2.882 128 T HA 0.677 5.027 4.350 0.000 0.000 0.287 128 T C 0.396 175.235 174.700 0.230 0.000 1.014 128 T CA -0.418 61.814 62.100 0.220 0.000 1.049 128 T CB 0.230 69.172 68.868 0.123 0.000 1.001 128 T HN 0.497 nan 8.240 nan 0.000 0.525 129 I N -1.141 119.462 120.570 0.055 0.000 3.076 129 I HA 0.585 4.755 4.170 0.000 0.000 0.313 129 I C -0.223 175.803 176.117 -0.152 0.000 1.053 129 I CA -1.193 59.945 61.300 -0.270 0.000 1.048 129 I CB 0.706 38.255 38.000 -0.751 0.000 1.264 129 I HN 0.604 nan 8.210 nan 0.000 0.498 130 c N 3.121 121.609 118.600 -0.186 0.000 2.255 130 c HA 0.543 5.113 4.570 0.000 0.000 0.326 130 c C 0.539 174.572 174.090 -0.096 0.000 1.258 130 c CA -0.661 55.606 56.329 -0.103 0.000 1.676 130 c CB -0.825 41.639 42.510 -0.077 0.000 2.314 130 c HN 0.581 nan 8.230 nan 0.000 0.509 131 L N 6.114 127.304 121.223 -0.055 0.000 2.558 131 L HA 0.043 4.383 4.340 0.000 0.000 0.301 131 L C -1.595 175.256 176.870 -0.031 0.000 1.267 131 L CA -0.476 54.346 54.840 -0.030 0.000 0.854 131 L CB 0.086 42.141 42.059 -0.007 0.000 1.103 131 L HN 0.438 nan 8.230 nan 0.000 0.522 132 P HA 0.194 nan 4.420 nan 0.000 0.289 132 P C -1.241 176.049 177.300 -0.017 0.000 1.299 132 P CA -0.584 62.504 63.100 -0.020 0.000 0.766 132 P CB 0.669 32.362 31.700 -0.012 0.000 1.226 133 S N -1.000 114.692 115.700 -0.014 0.000 2.578 133 S HA 0.558 5.028 4.470 0.000 0.000 0.301 133 S C 0.281 174.874 174.600 -0.012 0.000 1.091 133 S CA -0.915 57.281 58.200 -0.007 0.000 1.032 133 S CB 0.645 63.849 63.200 0.005 0.000 1.064 133 S HN 0.255 nan 8.310 nan 0.000 0.508 134 M N 1.304 120.895 119.600 -0.015 0.000 2.245 134 M HA 0.120 4.600 4.480 0.000 0.000 0.312 134 M C 0.292 176.647 176.300 0.091 0.000 1.070 134 M CA 0.718 55.958 55.300 -0.101 0.000 1.162 134 M CB -0.522 31.998 32.600 -0.132 0.000 1.448 134 M HN 0.978 nan 8.290 nan 0.000 0.446 135 Y N -1.602 118.594 120.300 -0.172 0.000 2.760 135 Y HA -0.369 4.181 4.550 0.000 0.000 0.484 135 Y C 0.942 176.833 175.900 -0.015 0.000 1.172 135 Y CA 1.917 59.996 58.100 -0.033 0.000 2.808 135 Y CB -1.176 37.281 38.460 -0.005 0.000 0.948 135 Y HN 0.813 nan 8.280 nan 0.000 0.551 136 N N 3.099 121.888 118.700 0.149 0.000 2.415 136 N HA 0.078 4.818 4.740 0.000 0.000 0.246 136 N C -1.051 174.481 175.510 0.037 0.000 1.078 136 N CA 0.256 53.353 53.050 0.078 0.000 0.942 136 N CB 0.468 38.988 38.487 0.055 0.000 1.140 136 N HN 0.446 nan 8.380 nan 0.000 0.501 137 D N 2.636 123.059 120.400 0.040 0.000 2.449 137 D HA 0.482 5.122 4.640 0.000 0.000 0.250 137 D C -2.086 174.226 176.300 0.019 0.000 1.050 137 D CA -1.159 52.856 54.000 0.026 0.000 1.024 137 D CB 2.089 42.913 40.800 0.041 0.000 1.218 137 D HN 0.436 nan 8.370 nan 0.000 0.566 138 P HA 0.037 nan 4.420 nan 0.000 0.274 138 P C -0.218 177.085 177.300 0.006 0.000 1.260 138 P CA -0.275 62.822 63.100 -0.006 0.000 0.793 138 P CB 0.561 32.251 31.700 -0.016 0.000 1.048 139 Q N 0.539 120.322 119.800 -0.028 0.000 2.169 139 Q HA 0.263 4.603 4.340 0.000 0.000 0.234 139 Q C -0.456 175.531 176.000 -0.021 0.000 0.980 139 Q CA -0.723 55.051 55.803 -0.049 0.000 0.941 139 Q CB -0.057 28.587 28.738 -0.157 0.000 1.199 139 Q HN 0.477 nan 8.270 nan 0.000 0.496 140 F N -1.323 118.630 119.950 0.005 0.000 2.443 140 F HA 0.560 5.087 4.527 0.000 0.000 0.353 140 F C 1.145 176.943 175.800 -0.003 0.000 1.101 140 F CA 0.448 58.449 58.000 0.001 0.000 1.226 140 F CB 0.671 39.674 39.000 0.005 0.000 1.140 140 F HN 0.821 nan 8.300 nan 0.000 0.557 141 G N 1.879 110.785 108.800 0.177 0.000 2.397 141 G HA2 -0.251 3.709 3.960 0.000 0.000 0.211 141 G HA3 -0.251 3.709 3.960 0.000 0.000 0.211 141 G C 0.234 175.144 174.900 0.016 0.000 1.077 141 G CA -0.239 44.901 45.100 0.068 0.000 0.649 141 G HN 0.952 nan 8.290 nan 0.000 0.511 142 T N 2.626 117.172 114.554 -0.013 0.000 2.849 142 T HA 0.380 4.730 4.350 0.000 0.000 0.289 142 T C 0.610 175.305 174.700 -0.009 0.000 1.010 142 T CA 0.975 63.064 62.100 -0.018 0.000 1.161 142 T CB 1.074 69.926 68.868 -0.026 0.000 0.989 142 T HN 0.487 nan 8.240 nan 0.000 0.523 143 S N 2.617 118.310 115.700 -0.011 0.000 2.455 143 S HA 0.288 4.758 4.470 0.000 0.000 0.278 143 S C 0.524 175.111 174.600 -0.023 0.000 1.216 143 S CA -0.835 57.358 58.200 -0.012 0.000 1.055 143 S CB -0.180 63.017 63.200 -0.004 0.000 0.939 143 S HN 0.783 nan 8.310 nan 0.000 0.494 144 c N 2.728 121.303 118.600 -0.041 0.000 2.531 144 c HA 0.684 5.254 4.570 0.000 0.000 0.369 144 c C 0.242 174.308 174.090 -0.040 0.000 1.258 144 c CA -1.020 55.278 56.329 -0.051 0.000 1.876 144 c CB 1.015 43.467 42.510 -0.097 0.000 2.256 144 c HN 0.858 nan 8.230 nan 0.000 0.510 145 E N 1.218 121.406 120.200 -0.020 0.000 2.210 145 E HA 0.650 5.000 4.350 0.000 0.000 0.266 145 E C -1.367 175.248 176.600 0.024 0.000 0.883 145 E CA -0.368 56.038 56.400 0.010 0.000 0.761 145 E CB 1.317 31.045 29.700 0.047 0.000 1.156 145 E HN 0.739 nan 8.360 nan 0.000 0.412 146 I N 0.377 120.961 120.570 0.023 0.000 2.339 146 I HA 0.455 4.625 4.170 0.000 0.000 0.290 146 I C -0.439 175.705 176.117 0.046 0.000 0.994 146 I CA -0.675 60.662 61.300 0.061 0.000 1.191 146 I CB 1.586 39.640 38.000 0.089 0.000 1.343 146 I HN 0.525 nan 8.210 nan 0.000 0.458 147 T N 2.149 116.764 114.554 0.102 0.000 2.807 147 T HA 0.905 5.255 4.350 0.000 0.000 0.279 147 T C -0.106 174.647 174.700 0.089 0.000 0.993 147 T CA -0.511 61.578 62.100 -0.018 0.000 0.970 147 T CB 1.686 70.492 68.868 -0.104 0.000 0.950 147 T HN 1.206 nan 8.240 nan 0.000 0.441 148 G N 1.117 109.804 108.800 -0.188 0.000 2.349 148 G HA2 0.465 4.425 3.960 0.000 0.000 0.294 148 G HA3 0.465 4.425 3.960 0.000 0.000 0.294 148 G C -1.311 173.448 174.900 -0.235 0.000 1.380 148 G CA -0.833 44.241 45.100 -0.043 0.000 0.811 148 G HN 0.452 nan 8.290 nan 0.000 0.519 149 F N 1.658 121.610 119.950 0.003 0.000 2.837 149 F HA 0.486 5.013 4.527 0.000 0.000 0.298 149 F C 1.324 176.862 175.800 -0.437 0.000 1.161 149 F CA -0.372 57.452 58.000 -0.293 0.000 1.353 149 F CB 0.790 39.367 39.000 -0.706 0.000 0.951 149 F HN 0.615 nan 8.300 nan 0.000 0.508 150 G N -0.134 108.602 108.800 -0.107 0.000 2.531 150 G HA2 0.369 4.329 3.960 0.000 0.000 0.313 150 G HA3 0.369 4.329 3.960 0.000 0.000 0.313 150 G C -0.429 174.430 174.900 -0.069 0.000 1.238 150 G CA -0.666 44.284 45.100 -0.249 0.000 0.994 150 G HN -0.051 nan 8.290 nan 0.000 0.493 151 K N -0.535 119.919 120.400 0.090 0.000 2.542 151 K HA 0.045 4.365 4.320 0.000 0.000 0.276 151 K C 1.194 177.861 176.600 0.112 0.000 0.963 151 K CA 0.607 57.032 56.287 0.230 0.000 0.975 151 K CB 0.490 33.133 32.500 0.238 0.000 0.901 151 K HN 0.612 nan 8.250 nan 0.000 0.506 152 E N 0.176 120.439 120.200 0.104 0.000 2.413 152 E HA -0.006 4.344 4.350 0.000 0.000 0.203 152 E C -0.229 176.401 176.600 0.050 0.000 0.957 152 E CA 0.028 56.461 56.400 0.056 0.000 0.950 152 E CB 0.372 30.113 29.700 0.068 0.000 0.957 152 E HN 0.435 nan 8.360 nan 0.000 0.497 153 N N -0.420 118.315 118.700 0.059 0.000 2.240 153 N HA -0.000 4.740 4.740 0.000 0.000 0.302 153 N C 0.611 176.163 175.510 0.071 0.000 1.106 153 N CA 0.041 53.123 53.050 0.053 0.000 0.778 153 N CB 1.822 40.329 38.487 0.034 0.000 1.431 153 N HN -0.122 nan 8.380 nan 0.000 0.479 154 S N 1.059 116.803 115.700 0.073 0.000 2.420 154 S HA -0.178 4.292 4.470 0.000 0.000 0.237 154 S C 0.995 175.645 174.600 0.082 0.000 1.023 154 S CA 1.902 60.152 58.200 0.084 0.000 0.991 154 S CB -0.886 62.361 63.200 0.077 0.000 0.792 154 S HN 0.763 nan 8.310 nan 0.000 0.488 155 T N 0.115 114.707 114.554 0.063 0.000 3.275 155 T HA 0.398 4.748 4.350 0.000 0.000 0.265 155 T C -0.612 174.106 174.700 0.029 0.000 0.978 155 T CA -0.412 61.723 62.100 0.058 0.000 0.923 155 T CB -0.305 68.595 68.868 0.052 0.000 1.126 155 T HN 0.543 nan 8.240 nan 0.000 0.538 156 D N 0.237 120.644 120.400 0.012 0.000 2.185 156 D HA 0.219 4.859 4.640 0.000 0.000 0.247 156 D C 0.663 176.926 176.300 -0.061 0.000 1.027 156 D CA -1.366 52.576 54.000 -0.096 0.000 0.861 156 D CB 0.796 41.527 40.800 -0.116 0.000 1.202 156 D HN 0.400 nan 8.370 nan 0.000 0.453 157 Y N 0.225 120.525 120.300 -0.001 0.000 2.490 157 Y HA 0.361 4.911 4.550 0.000 0.000 0.281 157 Y C -0.323 175.516 175.900 -0.102 0.000 1.174 157 Y CA -0.832 57.239 58.100 -0.049 0.000 1.295 157 Y CB 0.131 38.569 38.460 -0.037 0.000 1.062 157 Y HN 0.074 nan 8.280 nan 0.000 0.522 158 L N 1.330 122.477 121.223 -0.127 0.000 2.317 158 L HA 0.325 4.665 4.340 0.000 0.000 0.281 158 L C -0.807 176.081 176.870 0.030 0.000 1.024 158 L CA -1.716 53.088 54.840 -0.060 0.000 0.810 158 L CB 0.377 42.389 42.059 -0.078 0.000 1.240 158 L HN 0.066 nan 8.230 nan 0.000 0.427 159 Y N 3.687 124.007 120.300 0.034 0.000 2.310 159 Y HA 0.420 4.970 4.550 0.000 0.000 0.326 159 Y C -1.624 174.283 175.900 0.012 0.000 1.151 159 Y CA -3.181 54.933 58.100 0.023 0.000 1.195 159 Y CB -0.080 38.376 38.460 -0.008 0.000 1.210 159 Y HN 0.446 nan 8.280 nan 0.000 0.483 160 P HA 0.054 nan 4.420 nan 0.000 0.269 160 P C -0.081 177.302 177.300 0.138 0.000 1.209 160 P CA -0.007 63.216 63.100 0.206 0.000 0.776 160 P CB 1.438 33.321 31.700 0.304 0.000 0.876 161 E N 0.552 120.809 120.200 0.094 0.000 2.072 161 E HA -0.108 4.242 4.350 0.000 0.000 0.190 161 E C 0.855 177.499 176.600 0.075 0.000 0.982 161 E CA 1.212 57.615 56.400 0.006 0.000 0.803 161 E CB -0.151 29.536 29.700 -0.022 0.000 0.755 161 E HN 0.465 nan 8.360 nan 0.000 0.453 162 Q N 0.223 120.144 119.800 0.202 0.000 2.235 162 Q HA 0.298 4.638 4.340 0.000 0.000 0.250 162 Q C -0.929 175.352 176.000 0.468 0.000 0.909 162 Q CA -0.590 55.386 55.803 0.288 0.000 0.910 162 Q CB 0.948 29.784 28.738 0.163 0.000 1.223 162 Q HN 0.116 nan 8.270 nan 0.000 0.432 163 L N 3.097 124.546 121.223 0.376 0.000 2.543 163 L HA 0.115 4.455 4.340 0.000 0.000 0.285 163 L C -0.695 176.098 176.870 -0.128 0.000 1.236 163 L CA 1.259 56.021 54.840 -0.130 0.000 0.871 163 L CB 0.254 42.025 42.059 -0.481 0.000 1.121 163 L HN 0.652 nan 8.230 nan 0.000 0.501 164 K N 5.539 125.754 120.400 -0.307 0.000 2.385 164 K HA 0.718 5.038 4.320 0.000 0.000 0.248 164 K C -0.926 175.494 176.600 -0.300 0.000 0.955 164 K CA -0.871 55.226 56.287 -0.318 0.000 0.816 164 K CB 1.748 34.028 32.500 -0.367 0.000 1.250 164 K HN 0.819 nan 8.250 nan 0.000 0.434 165 M N -0.230 119.227 119.600 -0.238 0.000 2.622 165 M HA 0.554 5.034 4.480 0.000 0.000 0.276 165 M C -1.486 174.745 176.300 -0.116 0.000 1.265 165 M CA -0.402 54.803 55.300 -0.158 0.000 0.850 165 M CB 2.469 34.988 32.600 -0.134 0.000 1.720 165 M HN 0.566 nan 8.290 nan 0.000 0.465 166 T N 0.466 114.982 114.554 -0.064 0.000 2.749 166 T HA 0.555 4.905 4.350 0.000 0.000 0.310 166 T C -2.206 172.484 174.700 -0.017 0.000 1.496 166 T CA -0.489 61.586 62.100 -0.041 0.000 1.006 166 T CB 2.112 70.955 68.868 -0.041 0.000 1.457 166 T HN 0.891 nan 8.240 nan 0.000 0.497 167 V N 2.696 122.604 119.914 -0.011 0.000 2.483 167 V HA 0.940 5.060 4.120 0.000 0.000 0.295 167 V C -0.749 175.341 176.094 -0.007 0.000 1.035 167 V CA -0.090 62.205 62.300 -0.007 0.000 0.896 167 V CB 1.300 33.122 31.823 -0.002 0.000 0.986 167 V HN 0.787 nan 8.190 nan 0.000 0.447 168 V N 6.189 126.092 119.914 -0.020 0.000 3.159 168 V HA 0.667 4.787 4.120 0.000 0.000 0.308 168 V C -0.898 175.180 176.094 -0.028 0.000 1.190 168 V CA -0.831 61.458 62.300 -0.019 0.000 1.037 168 V CB 2.733 34.545 31.823 -0.018 0.000 1.060 168 V HN 1.043 nan 8.190 nan 0.000 0.437 169 K N 3.230 123.624 120.400 -0.009 0.000 2.270 169 K HA 0.609 4.929 4.320 0.000 0.000 0.255 169 K C -1.212 175.397 176.600 0.015 0.000 0.936 169 K CA -0.841 55.447 56.287 0.002 0.000 0.809 169 K CB 1.725 34.241 32.500 0.026 0.000 1.131 169 K HN 0.334 nan 8.250 nan 0.000 0.427 170 L N 3.340 124.576 121.223 0.021 0.000 2.615 170 L HA 0.031 4.371 4.340 0.000 0.000 0.284 170 L C 0.028 176.970 176.870 0.120 0.000 1.237 170 L CA 0.685 55.564 54.840 0.064 0.000 0.905 170 L CB -0.605 41.503 42.059 0.081 0.000 1.149 170 L HN 0.657 nan 8.230 nan 0.000 0.499 171 I N 2.299 122.920 120.570 0.085 0.000 2.441 171 I HA 0.229 4.399 4.170 0.000 0.000 0.295 171 I C 0.351 176.437 176.117 -0.053 0.000 0.994 171 I CA -0.547 60.766 61.300 0.021 0.000 1.144 171 I CB 1.836 39.843 38.000 0.012 0.000 1.314 171 I HN 0.714 nan 8.210 nan 0.000 0.445 172 S N 3.345 118.864 115.700 -0.302 0.000 2.560 172 S HA -0.019 4.451 4.470 0.000 0.000 0.284 172 S C 1.121 175.611 174.600 -0.184 0.000 1.327 172 S CA -0.101 57.864 58.200 -0.391 0.000 1.055 172 S CB 0.619 63.234 63.200 -0.975 0.000 0.868 172 S HN 0.789 nan 8.310 nan 0.000 0.506 173 H N 3.185 122.173 119.070 -0.136 0.000 2.265 173 H HA -0.222 4.334 4.556 0.000 0.000 0.293 173 H C 2.253 177.506 175.328 -0.125 0.000 1.089 173 H CA 2.591 58.593 56.048 -0.076 0.000 1.244 173 H CB -0.286 29.463 29.762 -0.021 0.000 1.355 173 H HN 0.825 nan 8.280 nan 0.000 0.485 174 R N 0.357 120.781 120.500 -0.127 0.000 2.248 174 R HA -0.298 4.042 4.340 0.000 0.000 0.236 174 R C 2.449 178.553 176.300 -0.327 0.000 1.111 174 R CA 2.625 58.598 56.100 -0.213 0.000 0.894 174 R CB -0.659 29.529 30.300 -0.188 0.000 0.905 174 R HN 0.625 nan 8.270 nan 0.000 0.426 175 E N -0.855 119.108 120.200 -0.394 0.000 2.209 175 E HA -0.209 4.141 4.350 0.000 0.000 0.196 175 E C 1.664 177.787 176.600 -0.795 0.000 0.993 175 E CA 1.218 57.286 56.400 -0.554 0.000 0.819 175 E CB -0.088 29.287 29.700 -0.542 0.000 0.745 175 E HN 0.517 nan 8.360 nan 0.000 0.477 176 c N 0.471 118.766 118.600 -0.509 0.000 2.618 176 c HA 0.117 4.687 4.570 0.000 0.000 0.264 176 c C 1.794 175.778 174.090 -0.177 0.000 1.334 176 c CA 0.123 56.267 56.329 -0.309 0.000 1.731 176 c CB -0.485 41.962 42.510 -0.106 0.000 1.852 176 c HN 0.376 nan 8.230 nan 0.000 0.566 177 Q N -0.076 119.557 119.800 -0.278 0.000 2.198 177 Q HA 0.140 4.480 4.340 0.000 0.000 0.209 177 Q C 0.228 176.143 176.000 -0.141 0.000 0.848 177 Q CA -0.011 55.679 55.803 -0.189 0.000 0.974 177 Q CB 0.451 29.003 28.738 -0.310 0.000 1.115 177 Q HN 0.706 nan 8.270 nan 0.000 0.494 178 Q N 1.519 121.203 119.800 -0.194 0.000 2.373 178 Q HA 0.015 4.355 4.340 0.000 0.000 0.255 178 Q C -1.455 174.506 176.000 -0.065 0.000 0.980 178 Q CA -1.541 54.164 55.803 -0.163 0.000 0.882 178 Q CB 0.775 29.362 28.738 -0.252 0.000 1.249 178 Q HN 0.013 nan 8.270 nan 0.000 0.438 179 P HA -0.221 nan 4.420 nan 0.000 0.216 179 P C 0.202 177.454 177.300 -0.079 0.000 1.153 179 P CA 1.776 64.787 63.100 -0.147 0.000 0.858 179 P CB 0.076 31.601 31.700 -0.292 0.000 0.789 180 H N -3.135 115.992 119.070 0.095 0.000 2.495 180 H HA -0.037 4.519 4.556 0.000 0.000 0.287 180 H C 1.415 176.797 175.328 0.091 0.000 1.033 180 H CA 0.414 56.516 56.048 0.090 0.000 1.307 180 H CB -0.276 29.530 29.762 0.074 0.000 1.401 180 H HN 0.162 nan 8.280 nan 0.000 0.555 181 Y N -0.741 119.540 120.300 -0.031 0.000 3.352 181 Y HA -0.065 4.485 4.550 0.000 0.000 0.249 181 Y C 1.114 177.012 175.900 -0.005 0.000 0.874 181 Y CA 0.224 58.215 58.100 -0.181 0.000 1.090 181 Y CB -0.429 37.858 38.460 -0.288 0.000 1.167 181 Y HN 0.036 nan 8.280 nan 0.000 0.495 182 Y N 0.512 120.940 120.300 0.212 0.000 2.507 182 Y HA 0.316 4.866 4.550 0.000 0.000 0.254 182 Y C 1.434 177.400 175.900 0.109 0.000 1.171 182 Y CA -0.531 57.668 58.100 0.166 0.000 1.238 182 Y CB -0.371 38.217 38.460 0.213 0.000 1.148 182 Y HN 0.583 nan 8.280 nan 0.000 0.525 183 G N 1.294 110.209 108.800 0.192 0.000 2.660 183 G HA2 -0.429 3.531 3.960 0.000 0.000 0.338 183 G HA3 -0.429 3.531 3.960 0.000 0.000 0.338 183 G C 1.510 176.459 174.900 0.081 0.000 1.336 183 G CA 1.611 46.761 45.100 0.083 0.000 0.990 183 G HN 0.493 nan 8.290 nan 0.000 0.537 184 S N 0.278 116.018 115.700 0.066 0.000 2.603 184 S HA 0.144 4.614 4.470 0.000 0.000 0.220 184 S C 1.657 176.325 174.600 0.114 0.000 0.967 184 S CA 1.390 59.629 58.200 0.064 0.000 0.920 184 S CB 0.355 63.576 63.200 0.035 0.000 0.773 184 S HN 0.556 nan 8.310 nan 0.000 0.529 185 E N 1.787 122.079 120.200 0.152 0.000 2.085 185 E HA -0.045 4.305 4.350 0.000 0.000 0.194 185 E C 0.675 177.461 176.600 0.309 0.000 0.994 185 E CA 0.674 57.174 56.400 0.168 0.000 0.801 185 E CB -0.528 29.256 29.700 0.141 0.000 0.743 185 E HN 0.495 nan 8.360 nan 0.000 0.453 186 V N 2.418 122.563 119.914 0.385 0.000 2.715 186 V HA 0.070 4.190 4.120 0.000 0.000 0.299 186 V C 0.892 177.211 176.094 0.375 0.000 1.054 186 V CA -0.036 62.519 62.300 0.425 0.000 1.077 186 V CB 0.900 32.924 31.823 0.335 0.000 0.972 186 V HN 0.205 nan 8.190 nan 0.000 0.484 187 T N -0.078 114.700 114.554 0.373 0.000 2.884 187 T HA 0.268 4.618 4.350 0.000 0.000 0.277 187 T C 1.182 176.021 174.700 0.231 0.000 0.976 187 T CA 0.175 62.452 62.100 0.295 0.000 0.956 187 T CB 1.283 70.260 68.868 0.182 0.000 1.113 187 T HN 0.878 nan 8.240 nan 0.000 0.554 188 T N -2.596 111.928 114.554 -0.050 0.000 3.148 188 T HA 0.056 4.406 4.350 0.000 0.000 0.253 188 T C 1.133 175.788 174.700 -0.074 0.000 1.134 188 T CA 0.408 62.339 62.100 -0.282 0.000 1.051 188 T CB -0.414 68.239 68.868 -0.359 0.000 0.959 188 T HN 0.830 nan 8.240 nan 0.000 0.525 189 K N 0.547 120.964 120.400 0.030 0.000 2.437 189 K HA 0.357 4.677 4.320 0.000 0.000 0.205 189 K C 0.017 176.758 176.600 0.236 0.000 1.026 189 K CA -0.426 55.924 56.287 0.104 0.000 1.153 189 K CB 0.095 32.627 32.500 0.054 0.000 0.863 189 K HN 0.367 nan 8.250 nan 0.000 0.502 190 M N 1.527 121.254 119.600 0.212 0.000 2.572 190 M HA 0.434 4.914 4.480 0.000 0.000 0.299 190 M C -1.250 175.174 176.300 0.206 0.000 1.205 190 M CA -0.913 54.528 55.300 0.235 0.000 0.876 190 M CB 2.579 35.349 32.600 0.283 0.000 1.728 190 M HN -0.051 nan 8.290 nan 0.000 0.458 191 L N 1.137 122.481 121.223 0.201 0.000 2.362 191 L HA 0.567 4.907 4.340 0.000 0.000 0.275 191 L C -1.160 175.833 176.870 0.205 0.000 0.998 191 L CA -0.798 54.153 54.840 0.185 0.000 0.820 191 L CB 2.067 44.214 42.059 0.147 0.000 1.270 191 L HN 0.747 nan 8.230 nan 0.000 0.415 192 c N 2.804 121.497 118.600 0.154 0.000 2.365 192 c HA 0.861 5.431 4.570 0.000 0.000 0.351 192 c C 0.454 174.615 174.090 0.119 0.000 1.240 192 c CA -0.428 55.980 56.329 0.133 0.000 2.062 192 c CB 0.732 43.285 42.510 0.071 0.000 2.387 192 c HN 0.869 nan 8.230 nan 0.000 0.537 193 A N 2.179 125.091 122.820 0.153 0.000 2.456 193 A HA 0.878 5.198 4.320 0.000 0.000 0.288 193 A C -0.713 176.925 177.584 0.090 0.000 1.042 193 A CA -0.018 52.062 52.037 0.073 0.000 0.738 193 A CB 0.903 19.833 19.000 -0.117 0.000 1.266 193 A HN 1.460 nan 8.150 nan 0.000 0.407 194 A N 1.710 124.550 122.820 0.034 0.000 2.569 194 A HA 0.783 5.103 4.320 0.000 0.000 0.290 194 A C -0.995 176.592 177.584 0.005 0.000 1.136 194 A CA -0.517 51.524 52.037 0.008 0.000 0.710 194 A CB 1.004 19.972 19.000 -0.054 0.000 1.303 194 A HN 0.809 nan 8.150 nan 0.000 0.413 195 D N 0.314 120.715 120.400 0.001 0.000 2.389 195 D HA 0.415 5.055 4.640 0.000 0.000 0.247 195 D C -1.654 174.649 176.300 0.005 0.000 1.128 195 D CA -1.079 52.931 54.000 0.018 0.000 0.884 195 D CB 1.057 41.883 40.800 0.043 0.000 1.194 195 D HN 0.145 nan 8.370 nan 0.000 0.441 196 P HA -0.117 nan 4.420 nan 0.000 0.225 196 P C -0.822 176.502 177.300 0.040 0.000 1.141 196 P CA 0.969 64.088 63.100 0.032 0.000 0.774 196 P CB 0.224 31.954 31.700 0.051 0.000 0.760 197 Q N -4.071 115.778 119.800 0.082 0.000 2.978 197 Q HA 0.077 4.417 4.340 0.000 0.000 0.207 197 Q C -0.589 175.615 176.000 0.340 0.000 1.007 197 Q CA -0.516 55.302 55.803 0.025 0.000 1.100 197 Q CB -0.148 28.426 28.738 -0.273 0.000 1.971 197 Q HN 0.039 nan 8.270 nan 0.000 0.536 198 W N 1.037 122.318 121.300 -0.031 0.000 0.224 198 W HA -0.277 4.383 4.660 0.000 0.000 0.213 198 W C 1.313 177.821 176.519 -0.018 0.000 0.910 198 W CA 1.172 58.501 57.345 -0.028 0.000 0.330 198 W CB -1.451 27.995 29.460 -0.023 0.000 1.901 198 W HN 0.614 nan 8.180 nan 0.000 0.960 199 K N 0.654 121.220 120.400 0.277 0.000 2.280 199 K HA -0.005 4.316 4.320 0.000 0.000 0.202 199 K C 0.937 177.593 176.600 0.093 0.000 1.047 199 K CA 1.839 58.224 56.287 0.163 0.000 0.942 199 K CB -0.558 32.008 32.500 0.110 0.000 0.739 199 K HN 0.240 nan 8.250 nan 0.000 0.457 200 T N 0.056 114.655 114.554 0.075 0.000 2.912 200 T HA 0.481 4.831 4.350 0.000 0.000 0.299 200 T C -1.906 172.817 174.700 0.039 0.000 1.052 200 T CA -0.742 61.383 62.100 0.041 0.000 0.996 200 T CB 1.603 70.483 68.868 0.020 0.000 1.070 200 T HN -0.045 nan 8.240 nan 0.000 0.465 201 D N 1.019 121.441 120.400 0.036 0.000 2.683 201 D HA 0.335 4.975 4.640 0.000 0.000 0.246 201 D C -0.617 175.717 176.300 0.057 0.000 1.238 201 D CA -0.332 53.697 54.000 0.049 0.000 0.759 201 D CB 2.393 43.215 40.800 0.035 0.000 1.349 201 D HN 0.548 nan 8.370 nan 0.000 0.426 202 S N -0.064 115.688 115.700 0.086 0.000 2.560 202 S HA 0.402 4.872 4.470 0.000 0.000 0.276 202 S C -0.179 174.438 174.600 0.030 0.000 1.350 202 S CA 0.134 58.372 58.200 0.063 0.000 1.024 202 S CB 0.192 63.391 63.200 -0.002 0.000 0.864 202 S HN 0.486 nan 8.310 nan 0.000 0.536 203 c N 2.274 120.893 118.600 0.032 0.000 3.275 203 c HA 0.289 4.859 4.570 0.000 0.000 0.340 203 c C -1.198 172.935 174.090 0.071 0.000 1.366 203 c CA -0.760 55.599 56.329 0.050 0.000 1.227 203 c CB 1.217 43.765 42.510 0.064 0.000 1.512 203 c HN 0.860 nan 8.230 nan 0.000 0.461 204 Q N 0.937 120.803 119.800 0.110 0.000 3.752 204 Q HA 0.126 4.466 4.340 0.000 0.000 0.392 204 Q C 1.177 177.274 176.000 0.161 0.000 1.028 204 Q CA 2.132 58.042 55.803 0.177 0.000 1.306 204 Q CB -0.341 28.541 28.738 0.239 0.000 1.018 204 Q HN 1.770 nan 8.270 nan 0.000 0.460 205 G N 3.776 112.650 108.800 0.124 0.000 2.201 205 G HA2 -0.188 3.772 3.960 0.000 0.000 0.212 205 G HA3 -0.188 3.772 3.960 0.000 0.000 0.212 205 G C 0.444 175.404 174.900 0.100 0.000 0.994 205 G CA 0.150 45.247 45.100 -0.004 0.000 0.644 205 G HN 0.607 nan 8.290 nan 0.000 0.508 206 D N 0.845 121.294 120.400 0.082 0.000 2.366 206 D HA 0.208 4.848 4.640 0.000 0.000 0.205 206 D C 1.451 177.798 176.300 0.079 0.000 1.022 206 D CA 0.691 54.761 54.000 0.117 0.000 0.868 206 D CB 0.162 41.016 40.800 0.090 0.000 0.953 206 D HN 0.332 nan 8.370 nan 0.000 0.514 207 S N -0.386 115.337 115.700 0.039 0.000 2.574 207 S HA 0.111 4.581 4.470 0.000 0.000 0.302 207 S C 1.646 176.192 174.600 -0.091 0.000 1.270 207 S CA 1.092 59.289 58.200 -0.004 0.000 1.040 207 S CB 0.436 63.651 63.200 0.025 0.000 0.767 207 S HN 0.512 nan 8.310 nan 0.000 0.494 208 G N 1.793 110.527 108.800 -0.110 0.000 2.322 208 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 208 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 208 G C 0.493 175.380 174.900 -0.023 0.000 0.992 208 G CA 0.418 45.460 45.100 -0.098 0.000 0.624 208 G HN 1.279 nan 8.290 nan 0.000 0.543 209 G N 1.409 110.231 108.800 0.037 0.000 2.491 209 G HA2 0.483 4.443 3.960 0.000 0.000 0.238 209 G HA3 0.483 4.443 3.960 0.000 0.000 0.238 209 G C -1.601 173.394 174.900 0.157 0.000 1.277 209 G CA 0.025 45.197 45.100 0.120 0.000 0.851 209 G HN 0.381 nan 8.290 nan 0.000 0.573 210 P HA 0.118 nan 4.420 nan 0.000 0.276 210 P C -0.229 177.159 177.300 0.146 0.000 1.235 210 P CA -0.147 63.052 63.100 0.164 0.000 0.772 210 P CB 1.259 33.082 31.700 0.205 0.000 0.871 211 L N 4.229 125.488 121.223 0.061 0.000 2.281 211 L HA 0.254 4.595 4.340 0.000 0.000 0.285 211 L C 0.233 177.074 176.870 -0.048 0.000 1.074 211 L CA -0.739 54.059 54.840 -0.069 0.000 0.817 211 L CB 1.120 43.034 42.059 -0.242 0.000 1.168 211 L HN 0.217 nan 8.230 nan 0.000 0.434 212 V N 0.971 120.869 119.914 -0.028 0.000 2.448 212 V HA 0.553 4.673 4.120 0.000 0.000 0.295 212 V C -0.292 175.771 176.094 -0.052 0.000 1.025 212 V CA -0.780 61.485 62.300 -0.058 0.000 0.859 212 V CB 1.215 32.998 31.823 -0.067 0.000 0.988 212 V HN 0.759 nan 8.190 nan 0.000 0.431 213 c N 2.703 121.260 118.600 -0.073 0.000 2.507 213 c HA 0.679 5.249 4.570 0.000 0.000 0.319 213 c C 0.678 174.736 174.090 -0.054 0.000 1.208 213 c CA -0.495 55.801 56.329 -0.054 0.000 1.619 213 c CB 1.744 44.222 42.510 -0.054 0.000 2.230 213 c HN 0.941 nan 8.230 nan 0.000 0.492 214 S N 2.369 118.048 115.700 -0.034 0.000 2.430 214 S HA 0.453 4.923 4.470 0.000 0.000 0.282 214 S C -0.557 174.025 174.600 -0.030 0.000 1.186 214 S CA -0.172 58.011 58.200 -0.028 0.000 1.060 214 S CB -0.147 63.046 63.200 -0.013 0.000 0.966 214 S HN 0.559 nan 8.310 nan 0.000 0.501 215 L N 3.322 124.524 121.223 -0.034 0.000 2.404 215 L HA 0.328 4.668 4.340 0.000 0.000 0.272 215 L C -0.029 176.826 176.870 -0.025 0.000 0.980 215 L CA -0.506 54.316 54.840 -0.029 0.000 0.836 215 L CB 1.419 43.459 42.059 -0.030 0.000 1.238 215 L HN 0.710 nan 8.230 nan 0.000 0.408 216 Q N 3.036 122.825 119.800 -0.020 0.000 2.417 216 Q HA -0.295 4.045 4.340 0.000 0.000 0.350 216 Q C 1.194 177.185 176.000 -0.014 0.000 1.364 216 Q CA 0.819 56.613 55.803 -0.016 0.000 1.024 216 Q CB -1.092 27.637 28.738 -0.015 0.000 1.235 216 Q HN 1.165 nan 8.270 nan 0.000 0.388 217 G N -0.610 108.183 108.800 -0.012 0.000 2.507 217 G HA2 -0.394 3.566 3.960 0.000 0.000 0.240 217 G HA3 -0.394 3.566 3.960 0.000 0.000 0.240 217 G C 0.180 175.073 174.900 -0.011 0.000 1.119 217 G CA 0.517 45.613 45.100 -0.007 0.000 0.664 217 G HN 0.350 nan 8.290 nan 0.000 0.516 218 R N 1.131 121.618 120.500 -0.022 0.000 2.267 218 R HA 0.593 4.933 4.340 0.000 0.000 0.319 218 R C 0.937 177.197 176.300 -0.067 0.000 1.067 218 R CA -0.126 55.952 56.100 -0.037 0.000 0.936 218 R CB 0.430 30.708 30.300 -0.037 0.000 1.006 218 R HN 0.281 nan 8.270 nan 0.000 0.452 219 M N 2.987 122.530 119.600 -0.095 0.000 2.217 219 M HA 0.125 4.605 4.480 0.000 0.000 0.352 219 M C -0.070 176.075 176.300 -0.258 0.000 1.376 219 M CA 0.482 55.678 55.300 -0.174 0.000 1.107 219 M CB 0.739 33.208 32.600 -0.218 0.000 1.723 219 M HN 0.690 nan 8.290 nan 0.000 0.461 220 T N 1.012 115.430 114.554 -0.228 0.000 2.912 220 T HA 0.449 4.799 4.350 0.000 0.000 0.299 220 T C -0.292 174.298 174.700 -0.183 0.000 1.052 220 T CA -0.930 61.059 62.100 -0.186 0.000 0.996 220 T CB 1.730 70.535 68.868 -0.105 0.000 1.070 220 T HN 0.668 nan 8.240 nan 0.000 0.465 221 L N 3.719 124.845 121.223 -0.160 0.000 2.415 221 L HA 0.178 4.518 4.340 0.000 0.000 0.269 221 L C 1.258 178.101 176.870 -0.045 0.000 1.244 221 L CA -0.025 54.750 54.840 -0.108 0.000 1.113 221 L CB -0.443 41.566 42.059 -0.083 0.000 1.352 221 L HN 0.974 nan 8.230 nan 0.000 0.433 222 T N 1.765 116.292 114.554 -0.045 0.000 2.674 222 T HA -0.013 4.337 4.350 0.000 0.000 0.265 222 T C 0.813 175.529 174.700 0.028 0.000 1.039 222 T CA 1.156 63.248 62.100 -0.014 0.000 1.150 222 T CB 0.001 68.846 68.868 -0.037 0.000 0.864 222 T HN 0.689 nan 8.240 nan 0.000 0.427 223 G N -0.095 108.720 108.800 0.025 0.000 2.694 223 G HA2 0.663 4.623 3.960 0.000 0.000 0.290 223 G HA3 0.663 4.623 3.960 0.000 0.000 0.290 223 G C -1.724 173.254 174.900 0.131 0.000 1.386 223 G CA -0.977 44.180 45.100 0.096 0.000 0.872 223 G HN 0.349 nan 8.290 nan 0.000 0.475 224 I N 0.459 121.138 120.570 0.182 0.000 2.466 224 I HA 0.347 4.517 4.170 0.000 0.000 0.289 224 I C 0.081 176.304 176.117 0.176 0.000 1.026 224 I CA -1.172 60.222 61.300 0.157 0.000 1.078 224 I CB 1.934 39.965 38.000 0.051 0.000 1.249 224 I HN 0.148 nan 8.210 nan 0.000 0.429 225 V N 4.227 124.251 119.914 0.183 0.000 2.752 225 V HA -0.072 4.048 4.120 0.000 0.000 0.306 225 V C 0.975 177.000 176.094 -0.116 0.000 1.099 225 V CA 0.940 63.218 62.300 -0.036 0.000 1.240 225 V CB 0.838 32.688 31.823 0.044 0.000 0.887 225 V HN 1.044 nan 8.190 nan 0.000 0.499 226 S N 3.414 118.949 115.700 -0.276 0.000 3.448 226 S HA 0.330 4.800 4.470 0.000 0.000 0.254 226 S C -0.345 174.151 174.600 -0.174 0.000 1.102 226 S CA 0.186 58.299 58.200 -0.145 0.000 0.797 226 S CB 0.580 63.763 63.200 -0.029 0.000 0.891 226 S HN 0.937 nan 8.310 nan 0.000 0.474 227 W N -0.007 121.060 121.300 -0.388 0.000 2.926 227 W HA 0.579 5.239 4.660 0.000 0.000 0.361 227 W C -0.745 175.646 176.519 -0.215 0.000 1.195 227 W CA -0.418 56.740 57.345 -0.313 0.000 1.177 227 W CB 0.237 29.517 29.460 -0.300 0.000 1.453 227 W HN 0.581 nan 8.180 nan 0.000 0.571 228 G N 1.129 109.987 108.800 0.098 0.000 2.387 228 G HA2 0.443 4.403 3.960 0.000 0.000 0.294 228 G HA3 0.443 4.403 3.960 0.000 0.000 0.294 228 G C -2.382 172.623 174.900 0.175 0.000 1.509 228 G CA -1.263 43.835 45.100 -0.003 0.000 0.806 228 G HN 0.691 nan 8.290 nan 0.000 0.546 229 R N 0.528 121.151 120.500 0.205 0.000 2.265 229 R HA 0.647 4.987 4.340 0.000 0.000 0.319 229 R C 1.015 177.385 176.300 0.116 0.000 1.006 229 R CA 1.346 57.544 56.100 0.164 0.000 0.880 229 R CB 0.604 31.019 30.300 0.191 0.000 1.077 229 R HN 2.396 nan 8.270 nan 0.000 0.454 230 G N 2.300 111.154 108.800 0.089 0.000 2.682 230 G HA2 -0.285 3.675 3.960 0.000 0.000 0.256 230 G HA3 -0.285 3.675 3.960 0.000 0.000 0.256 230 G C -0.798 174.141 174.900 0.064 0.000 1.333 230 G CA -0.035 45.109 45.100 0.072 0.000 0.904 230 G HN 0.925 nan 8.290 nan 0.000 0.569 231 c N -1.339 117.297 118.600 0.059 0.000 2.797 231 c HA 0.892 5.462 4.570 0.000 0.000 0.306 231 c C 1.239 175.360 174.090 0.053 0.000 1.207 231 c CA 0.565 56.923 56.329 0.049 0.000 1.507 231 c CB 0.745 43.288 42.510 0.055 0.000 2.028 231 c HN 2.773 nan 8.230 nan 0.000 0.475 232 A N 1.091 123.934 122.820 0.039 0.000 2.816 232 A HA -0.205 4.115 4.320 0.000 0.000 0.270 232 A C -0.020 177.590 177.584 0.043 0.000 1.413 232 A CA 0.918 52.992 52.037 0.061 0.000 0.866 232 A CB -2.147 16.925 19.000 0.120 0.000 1.032 232 A HN 0.842 nan 8.150 nan 0.000 0.642 233 L N -0.139 121.060 121.223 -0.040 0.000 2.350 233 L HA 0.277 4.617 4.340 0.000 0.000 0.275 233 L C 0.963 177.600 176.870 -0.388 0.000 1.099 233 L CA -0.332 54.443 54.840 -0.107 0.000 0.808 233 L CB 1.137 43.168 42.059 -0.047 0.000 1.149 233 L HN 0.466 nan 8.230 nan 0.000 0.442 234 K N 3.374 123.372 120.400 -0.670 0.000 2.412 234 K HA -0.028 4.292 4.320 0.000 0.000 0.281 234 K C -0.236 175.991 176.600 -0.622 0.000 1.027 234 K CA -0.025 55.687 56.287 -0.958 0.000 0.989 234 K CB 0.464 32.123 32.500 -1.401 0.000 0.935 234 K HN 0.653 nan 8.250 nan 0.000 0.475 235 D N 1.643 121.595 120.400 -0.745 0.000 2.946 235 D HA -0.123 4.517 4.640 0.000 0.000 0.202 235 D C -0.852 174.901 176.300 -0.911 0.000 1.068 235 D CA 1.177 54.547 54.000 -1.050 0.000 1.011 235 D CB -0.344 40.005 40.800 -0.752 0.000 1.105 235 D HN 0.593 nan 8.370 nan 0.000 0.425 236 K N 0.633 120.704 120.400 -0.549 0.000 2.385 236 K HA 0.379 4.699 4.320 0.000 0.000 0.229 236 K C -2.516 173.925 176.600 -0.264 0.000 1.089 236 K CA -1.471 54.608 56.287 -0.347 0.000 1.060 236 K CB 1.144 33.644 32.500 0.001 0.000 1.698 236 K HN 0.146 nan 8.250 nan 0.000 0.469 237 P HA -0.037 nan 4.420 nan 0.000 0.270 237 P C 0.442 177.702 177.300 -0.066 0.000 1.227 237 P CA -0.051 62.934 63.100 -0.191 0.000 0.788 237 P CB 0.617 32.214 31.700 -0.172 0.000 0.926 238 G N 0.109 108.896 108.800 -0.022 0.000 2.415 238 G HA2 0.471 4.431 3.960 0.000 0.000 0.269 238 G HA3 0.471 4.431 3.960 0.000 0.000 0.269 238 G C -0.811 173.900 174.900 -0.313 0.000 1.209 238 G CA -0.298 44.699 45.100 -0.173 0.000 0.835 238 G HN 0.316 nan 8.290 nan 0.000 0.534 239 V N 1.705 121.153 119.914 -0.776 0.000 2.581 239 V HA 0.544 4.664 4.120 0.000 0.000 0.303 239 V C -1.014 174.623 176.094 -0.761 0.000 1.041 239 V CA -0.783 61.074 62.300 -0.738 0.000 0.907 239 V CB 1.270 32.251 31.823 -1.402 0.000 0.994 239 V HN 0.653 nan 8.190 nan 0.000 0.442 240 Y N 0.141 120.356 120.300 -0.143 0.000 2.421 240 Y HA 0.396 4.946 4.550 0.000 0.000 0.339 240 Y C 0.650 176.564 175.900 0.023 0.000 0.996 240 Y CA -0.807 57.267 58.100 -0.044 0.000 1.046 240 Y CB 2.041 40.488 38.460 -0.021 0.000 1.226 240 Y HN 0.566 nan 8.280 nan 0.000 0.445 241 T N 3.252 117.890 114.554 0.139 0.000 2.765 241 T HA 0.016 4.366 4.350 0.000 0.000 0.284 241 T C 0.393 175.191 174.700 0.163 0.000 0.946 241 T CA -0.171 61.994 62.100 0.107 0.000 1.185 241 T CB -0.412 68.417 68.868 -0.065 0.000 0.887 241 T HN 0.422 nan 8.240 nan 0.000 0.532 242 R N 4.602 125.252 120.500 0.249 0.000 2.459 242 R HA 0.126 4.466 4.340 0.000 0.000 0.301 242 R C 0.776 177.270 176.300 0.323 0.000 1.286 242 R CA 0.053 56.300 56.100 0.246 0.000 1.046 242 R CB -0.955 29.482 30.300 0.229 0.000 1.071 242 R HN 0.458 nan 8.270 nan 0.000 0.512 243 V N 2.703 122.751 119.914 0.223 0.000 2.469 243 V HA -0.303 3.817 4.120 0.000 0.000 0.251 243 V C 2.104 178.364 176.094 0.276 0.000 1.064 243 V CA 2.183 64.633 62.300 0.250 0.000 1.066 243 V CB -0.736 31.159 31.823 0.119 0.000 0.667 243 V HN 0.911 nan 8.190 nan 0.000 0.461 244 S N -0.649 115.130 115.700 0.131 0.000 2.400 244 S HA -0.274 4.196 4.470 0.000 0.000 0.232 244 S C 1.760 176.283 174.600 -0.129 0.000 1.025 244 S CA 1.549 59.736 58.200 -0.021 0.000 0.993 244 S CB -0.636 62.495 63.200 -0.115 0.000 0.808 244 S HN 0.722 nan 8.310 nan 0.000 0.478 245 H N -0.306 118.760 119.070 -0.006 0.000 2.539 245 H HA 0.277 4.833 4.556 0.000 0.000 0.267 245 H C 0.035 175.128 175.328 -0.393 0.000 0.982 245 H CA 0.209 56.113 56.048 -0.240 0.000 1.146 245 H CB -0.035 29.528 29.762 -0.333 0.000 1.382 245 H HN 0.547 nan 8.280 nan 0.000 0.577 246 F N -0.696 119.339 119.950 0.142 0.000 2.653 246 F HA 0.129 4.656 4.527 0.000 0.000 0.304 246 F C 1.886 177.819 175.800 0.222 0.000 1.092 246 F CA -0.098 58.028 58.000 0.210 0.000 1.279 246 F CB 0.037 39.141 39.000 0.172 0.000 1.044 246 F HN -0.020 nan 8.300 nan 0.000 0.564 247 L N 0.973 122.327 121.223 0.219 0.000 2.013 247 L HA -0.193 4.147 4.340 0.000 0.000 0.212 247 L C -0.318 176.619 176.870 0.111 0.000 1.073 247 L CA 1.749 56.663 54.840 0.124 0.000 0.753 247 L CB -1.771 40.303 42.059 0.026 0.000 0.890 247 L HN 0.064 nan 8.230 nan 0.000 0.432 248 P HA -0.203 nan 4.420 nan 0.000 0.220 248 P C 1.076 178.462 177.300 0.142 0.000 1.148 248 P CA 1.156 64.311 63.100 0.092 0.000 0.803 248 P CB -0.080 31.673 31.700 0.089 0.000 0.782 249 W N 0.209 121.551 121.300 0.069 0.000 2.418 249 W HA -0.039 4.621 4.660 0.000 0.000 0.292 249 W C 1.871 178.437 176.519 0.079 0.000 1.213 249 W CA 1.102 58.508 57.345 0.101 0.000 1.283 249 W CB -0.534 29.009 29.460 0.139 0.000 1.119 249 W HN -0.193 nan 8.180 nan 0.000 0.542 250 I N 0.548 121.168 120.570 0.084 0.000 2.193 250 I HA -0.290 3.880 4.170 0.000 0.000 0.240 250 I C 2.594 178.530 176.117 -0.303 0.000 1.084 250 I CA 1.043 62.235 61.300 -0.181 0.000 1.365 250 I CB -0.793 37.176 38.000 -0.052 0.000 1.064 250 I HN -0.167 nan 8.210 nan 0.000 0.410 251 R N 0.543 120.939 120.500 -0.174 0.000 2.134 251 R HA -0.223 4.117 4.340 0.000 0.000 0.248 251 R C 2.437 178.596 176.300 -0.235 0.000 1.143 251 R CA 1.962 57.957 56.100 -0.175 0.000 0.957 251 R CB -1.350 28.891 30.300 -0.098 0.000 0.867 251 R HN 0.322 nan 8.270 nan 0.000 0.441 252 S N -0.160 115.379 115.700 -0.268 0.000 2.402 252 S HA -0.100 4.370 4.470 0.000 0.000 0.229 252 S C 1.660 175.945 174.600 -0.525 0.000 1.021 252 S CA 0.833 58.814 58.200 -0.364 0.000 0.974 252 S CB -0.057 62.910 63.200 -0.388 0.000 0.800 252 S HN 0.445 nan 8.310 nan 0.000 0.484 253 H N -1.077 117.673 119.070 -0.534 0.000 2.639 253 H HA 0.149 4.705 4.556 0.000 0.000 0.267 253 H C 2.219 177.220 175.328 -0.545 0.000 0.958 253 H CA 0.962 56.679 56.048 -0.552 0.000 1.221 253 H CB -0.316 28.928 29.762 -0.863 0.000 1.446 253 H HN 0.346 nan 8.280 nan 0.000 0.512 254 T N 0.402 114.597 114.554 -0.598 0.000 2.857 254 T HA -0.051 4.299 4.350 0.000 0.000 0.266 254 T C 1.982 176.602 174.700 -0.134 0.000 1.048 254 T CA 1.170 62.736 62.100 -0.890 0.000 1.139 254 T CB 0.298 68.609 68.868 -0.929 0.000 0.874 254 T HN 0.219 nan 8.240 nan 0.000 0.455 255 K N -0.430 119.912 120.400 -0.098 0.000 2.216 255 K HA 0.218 4.538 4.320 0.000 0.000 0.207 255 K C 1.525 178.133 176.600 0.013 0.000 1.041 255 K CA 0.529 56.826 56.287 0.017 0.000 0.966 255 K CB 0.353 32.835 32.500 -0.029 0.000 0.955 255 K HN 0.328 nan 8.250 nan 0.000 0.468 256 E N -0.270 119.889 120.200 -0.068 0.000 4.027 256 E HA 0.079 4.429 4.350 0.000 0.000 0.301 256 E C 1.130 177.664 176.600 -0.111 0.000 0.824 256 E CA -0.138 56.218 56.400 -0.073 0.000 1.453 256 E CB 0.691 30.339 29.700 -0.086 0.000 2.320 256 E HN 0.048 nan 8.360 nan 0.000 0.484 257 E N -0.353 119.742 120.200 -0.175 0.000 2.290 257 E HA 0.145 4.495 4.350 0.000 0.000 0.197 257 E C 0.285 176.669 176.600 -0.360 0.000 0.948 257 E CA 0.472 56.766 56.400 -0.176 0.000 0.895 257 E CB 0.746 30.374 29.700 -0.120 0.000 0.865 257 E HN 0.350 nan 8.360 nan 0.000 0.486 258 N N 0.000 118.309 118.700 -0.651 0.000 1.763 258 N HA 0.000 4.740 4.740 0.000 0.000 0.220 258 N CA 0.000 nan 53.050 nan 0.000 0.885 258 N CB 0.000 nan 38.487 nan 0.000 1.341 258 N HN 0.000 nan 8.380 nan 0.000 0.667