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 1d9k_1_D DATA FIRST_RESID 2 DATA SEQUENCE GSERHFVHQF QPFcYFTNGT QRIRLVIRYI YNREEYVRFD SDVGEYRAVT DATA SEQUENCE ELGRPDAEYW NKQXXYLERT RAELDTVcRH NYKTETPTSL RRLEQPSVVI DATA SEQUENCE SLSRTEALNH HNTLVcSVTD FYPAKIKVRW FRNGQEETVG VSSTQLIRNG DATA SEQUENCE DWTFQVLVML EMTPRRGEVY TcHVEHPSLK SPITVEWRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.891 174.900 -0.015 0.000 0.946 2 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 3 S N 1.319 117.014 115.700 -0.008 0.000 2.661 3 S HA 0.371 4.841 4.470 -0.000 0.000 0.245 3 S C 1.033 175.627 174.600 -0.010 0.000 1.117 3 S CA 0.755 58.948 58.200 -0.013 0.000 1.091 3 S CB -0.006 63.188 63.200 -0.009 0.000 0.887 3 S HN 0.474 nan 8.310 nan 0.000 0.491 4 E N 1.926 122.123 120.200 -0.006 0.000 2.007 4 E HA 0.261 4.611 4.350 -0.000 0.000 0.204 4 E C 0.508 177.088 176.600 -0.033 0.000 0.933 4 E CA 0.206 56.604 56.400 -0.004 0.000 0.924 4 E CB 0.105 29.814 29.700 0.015 0.000 0.868 4 E HN 0.254 nan 8.360 nan 0.000 0.535 5 R N -0.303 120.150 120.500 -0.078 0.000 3.270 5 R HA 0.173 4.513 4.340 -0.000 0.000 0.299 5 R C -1.787 174.241 176.300 -0.453 0.000 1.188 5 R CA -0.150 55.818 56.100 -0.220 0.000 1.090 5 R CB 0.104 30.319 30.300 -0.141 0.000 1.329 5 R HN 0.414 nan 8.270 nan 0.000 0.381 6 H N 1.892 120.629 119.070 -0.556 0.000 2.499 6 H HA 0.650 5.206 4.556 -0.000 0.000 0.352 6 H C -0.953 173.805 175.328 -0.950 0.000 1.237 6 H CA 0.518 56.239 56.048 -0.544 0.000 1.343 6 H CB 0.726 30.342 29.762 -0.242 0.000 1.578 6 H HN 0.263 nan 8.280 nan 0.000 0.577 7 F N 0.511 120.310 119.950 -0.252 0.000 2.608 7 F HA 0.484 5.011 4.527 -0.000 0.000 0.309 7 F C -1.183 174.579 175.800 -0.062 0.000 1.103 7 F CA -0.786 57.140 58.000 -0.124 0.000 0.954 7 F CB 1.580 40.537 39.000 -0.070 0.000 1.267 7 F HN 0.214 nan 8.300 nan 0.000 0.444 8 V N 2.003 121.993 119.914 0.126 0.000 2.760 8 V HA 0.473 4.593 4.120 -0.000 0.000 0.309 8 V C -1.237 174.941 176.094 0.140 0.000 1.077 8 V CA -0.702 61.676 62.300 0.130 0.000 0.910 8 V CB 2.130 34.012 31.823 0.097 0.000 1.008 8 V HN 0.835 nan 8.190 nan 0.000 0.424 9 H N 3.647 122.814 119.070 0.162 0.000 2.600 9 H HA 0.611 5.167 4.556 -0.000 0.000 0.357 9 H C -1.340 174.104 175.328 0.194 0.000 1.106 9 H CA -0.504 55.686 56.048 0.236 0.000 1.193 9 H CB 2.329 32.248 29.762 0.261 0.000 1.594 9 H HN 0.770 nan 8.280 nan 0.000 0.526 10 Q N 4.116 123.926 119.800 0.016 0.000 2.337 10 Q HA 0.255 4.594 4.340 -0.000 0.000 0.270 10 Q C -1.460 174.650 176.000 0.184 0.000 1.043 10 Q CA -0.947 54.951 55.803 0.159 0.000 0.794 10 Q CB 3.009 31.793 28.738 0.077 0.000 1.281 10 Q HN 0.434 nan 8.270 nan 0.000 0.446 11 F N 2.513 122.487 119.950 0.040 0.000 2.445 11 F HA 0.330 4.857 4.527 -0.000 0.000 0.348 11 F C -1.017 174.712 175.800 -0.118 0.000 1.125 11 F CA -0.237 57.682 58.000 -0.134 0.000 0.983 11 F CB 1.203 40.073 39.000 -0.217 0.000 1.198 11 F HN 0.391 nan 8.300 nan 0.000 0.436 12 Q N 8.583 128.049 119.800 -0.556 0.000 2.363 12 Q HA 0.367 4.707 4.340 -0.000 0.000 0.265 12 Q C -2.703 172.842 176.000 -0.759 0.000 1.032 12 Q CA -2.090 53.399 55.803 -0.523 0.000 0.746 12 Q CB 2.366 31.069 28.738 -0.058 0.000 1.237 12 Q HN 0.367 nan 8.270 nan 0.000 0.475 13 P HA 0.397 nan 4.420 nan 0.000 0.292 13 P C -1.139 175.667 177.300 -0.823 0.000 1.283 13 P CA -0.487 62.226 63.100 -0.644 0.000 0.835 13 P CB 0.791 32.247 31.700 -0.407 0.000 1.017 14 F N 1.180 121.029 119.950 -0.169 0.000 2.562 14 F HA 0.288 4.815 4.527 -0.000 0.000 0.319 14 F C -0.141 175.419 175.800 -0.401 0.000 1.154 14 F CA -0.496 57.310 58.000 -0.324 0.000 0.931 14 F CB 1.273 40.024 39.000 -0.415 0.000 1.198 14 F HN 0.194 nan 8.300 nan 0.000 0.444 15 c N 3.511 121.941 118.600 -0.282 0.000 2.239 15 c HA 0.447 5.017 4.570 -0.000 0.000 0.325 15 c C -0.655 173.025 174.090 -0.683 0.000 1.231 15 c CA -0.927 55.138 56.329 -0.441 0.000 1.652 15 c CB -0.969 41.382 42.510 -0.265 0.000 2.284 15 c HN 0.570 nan 8.230 nan 0.000 0.499 16 Y N 2.898 122.947 120.300 -0.418 0.000 2.434 16 Y HA 0.475 5.024 4.550 -0.000 0.000 0.341 16 Y C 0.034 175.703 175.900 -0.384 0.000 0.965 16 Y CA -0.538 57.408 58.100 -0.255 0.000 1.205 16 Y CB 0.145 38.536 38.460 -0.114 0.000 1.121 16 Y HN 0.562 nan 8.280 nan 0.000 0.507 17 F N 1.675 121.744 119.950 0.199 0.000 2.405 17 F HA 0.473 5.000 4.527 -0.000 0.000 0.355 17 F C 0.280 176.136 175.800 0.092 0.000 1.121 17 F CA -0.848 57.208 58.000 0.093 0.000 1.112 17 F CB 1.223 40.271 39.000 0.080 0.000 1.126 17 F HN 0.225 nan 8.300 nan 0.000 0.481 18 T N 2.893 117.554 114.554 0.178 0.000 2.786 18 T HA 0.229 4.578 4.350 -0.000 0.000 0.283 18 T C -0.241 174.510 174.700 0.085 0.000 0.992 18 T CA -0.927 61.242 62.100 0.115 0.000 0.954 18 T CB 0.901 69.804 68.868 0.059 0.000 0.934 18 T HN 0.649 nan 8.240 nan 0.000 0.440 19 N N 2.608 121.361 118.700 0.088 0.000 2.586 19 N HA -0.198 4.542 4.740 -0.000 0.000 0.282 19 N C 0.788 176.323 175.510 0.041 0.000 1.171 19 N CA 1.652 54.741 53.050 0.065 0.000 0.733 19 N CB -1.243 37.268 38.487 0.040 0.000 0.910 19 N HN 1.473 nan 8.380 nan 0.000 0.548 20 G N 2.256 111.088 108.800 0.053 0.000 2.574 20 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.282 20 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.282 20 G C 0.871 175.580 174.900 -0.317 0.000 1.257 20 G CA 1.614 46.646 45.100 -0.114 0.000 0.956 20 G HN 1.643 nan 8.290 nan 0.000 0.560 21 T N -1.095 113.235 114.554 -0.373 0.000 3.272 21 T HA 0.248 4.598 4.350 -0.000 0.000 0.250 21 T C 1.887 176.557 174.700 -0.051 0.000 1.082 21 T CA 1.375 63.347 62.100 -0.214 0.000 0.968 21 T CB 0.220 68.982 68.868 -0.177 0.000 1.015 21 T HN 1.029 nan 8.240 nan 0.000 0.563 22 Q N 1.506 121.286 119.800 -0.034 0.000 2.016 22 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 22 Q C 1.439 177.442 176.000 0.005 0.000 0.978 22 Q CA 0.648 56.449 55.803 -0.004 0.000 0.833 22 Q CB 0.015 28.756 28.738 0.004 0.000 0.895 22 Q HN 0.525 nan 8.270 nan 0.000 0.427 23 R N 0.550 121.057 120.500 0.012 0.000 2.409 23 R HA 0.523 4.863 4.340 -0.000 0.000 0.313 23 R C -1.616 174.686 176.300 0.004 0.000 0.953 23 R CA -0.444 55.661 56.100 0.008 0.000 0.849 23 R CB 1.008 31.312 30.300 0.007 0.000 1.171 23 R HN 0.306 nan 8.270 nan 0.000 0.458 24 I N 3.797 124.356 120.570 -0.019 0.000 2.465 24 I HA 0.425 4.595 4.170 -0.000 0.000 0.291 24 I C -0.360 175.712 176.117 -0.074 0.000 1.014 24 I CA -0.939 60.306 61.300 -0.092 0.000 1.093 24 I CB 2.186 40.141 38.000 -0.075 0.000 1.267 24 I HN 0.504 nan 8.210 nan 0.000 0.431 25 R N 5.666 126.114 120.500 -0.087 0.000 2.435 25 R HA 0.488 4.828 4.340 -0.000 0.000 0.308 25 R C -1.703 174.627 176.300 0.051 0.000 0.975 25 R CA -0.737 55.370 56.100 0.012 0.000 0.867 25 R CB 1.195 31.533 30.300 0.064 0.000 1.171 25 R HN 0.445 nan 8.270 nan 0.000 0.470 26 L N 5.668 126.931 121.223 0.067 0.000 2.265 26 L HA 0.478 4.818 4.340 -0.000 0.000 0.288 26 L C -1.350 175.650 176.870 0.216 0.000 1.058 26 L CA -0.299 54.618 54.840 0.129 0.000 0.809 26 L CB 1.702 43.878 42.059 0.194 0.000 1.179 26 L HN 0.411 nan 8.230 nan 0.000 0.429 27 V N 7.091 127.155 119.914 0.249 0.000 2.482 27 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 27 V C -0.175 176.119 176.094 0.333 0.000 1.026 27 V CA -0.465 62.010 62.300 0.291 0.000 0.856 27 V CB 1.679 33.694 31.823 0.320 0.000 1.001 27 V HN 0.600 nan 8.190 nan 0.000 0.424 28 I N 5.214 125.988 120.570 0.340 0.000 2.433 28 I HA 0.650 4.820 4.170 -0.000 0.000 0.292 28 I C -0.181 176.133 176.117 0.328 0.000 1.001 28 I CA -0.779 60.669 61.300 0.247 0.000 1.119 28 I CB 1.915 40.089 38.000 0.290 0.000 1.289 28 I HN 0.455 nan 8.210 nan 0.000 0.438 29 R N 5.021 125.652 120.500 0.218 0.000 2.670 29 R HA 0.595 4.935 4.340 -0.000 0.000 0.289 29 R C -1.782 174.692 176.300 0.290 0.000 0.965 29 R CA -0.985 55.279 56.100 0.274 0.000 0.899 29 R CB 2.181 32.597 30.300 0.193 0.000 1.173 29 R HN 0.392 nan 8.270 nan 0.000 0.456 30 Y N 2.291 122.542 120.300 -0.081 0.000 2.328 30 Y HA 0.464 5.014 4.550 -0.000 0.000 0.333 30 Y C -0.160 175.472 175.900 -0.447 0.000 0.958 30 Y CA -1.147 56.858 58.100 -0.160 0.000 1.167 30 Y CB 1.295 39.660 38.460 -0.158 0.000 1.151 30 Y HN 0.398 nan 8.280 nan 0.000 0.470 31 I N 3.639 124.166 120.570 -0.073 0.000 2.465 31 I HA 0.263 4.433 4.170 -0.000 0.000 0.291 31 I C -1.208 175.012 176.117 0.173 0.000 1.014 31 I CA -1.134 60.215 61.300 0.081 0.000 1.093 31 I CB 1.730 39.772 38.000 0.069 0.000 1.267 31 I HN 0.415 nan 8.210 nan 0.000 0.431 32 Y N 7.731 128.213 120.300 0.304 0.000 2.454 32 Y HA 0.416 4.966 4.550 -0.000 0.000 0.345 32 Y C 0.575 176.566 175.900 0.152 0.000 0.970 32 Y CA -0.088 58.118 58.100 0.176 0.000 1.204 32 Y CB -0.175 38.361 38.460 0.126 0.000 1.122 32 Y HN 0.786 nan 8.280 nan 0.000 0.514 33 N N 2.877 121.449 118.700 -0.213 0.000 1.404 33 N HA -0.319 4.421 4.740 -0.000 0.000 0.158 33 N C 0.270 175.772 175.510 -0.014 0.000 0.802 33 N CA 1.993 54.941 53.050 -0.170 0.000 1.056 33 N CB -0.635 37.681 38.487 -0.286 0.000 1.314 33 N HN 0.758 nan 8.380 nan 0.000 0.482 34 R N 1.496 122.006 120.500 0.016 0.000 2.427 34 R HA 0.243 4.583 4.340 -0.000 0.000 0.262 34 R C -0.176 176.180 176.300 0.094 0.000 0.943 34 R CA 0.001 56.133 56.100 0.053 0.000 1.081 34 R CB 0.310 30.633 30.300 0.038 0.000 1.166 34 R HN 0.361 nan 8.270 nan 0.000 0.534 35 E N 2.258 122.547 120.200 0.150 0.000 2.055 35 E HA 0.014 4.364 4.350 -0.000 0.000 0.274 35 E C -0.924 175.830 176.600 0.256 0.000 0.949 35 E CA -0.266 56.255 56.400 0.202 0.000 0.775 35 E CB 0.714 30.566 29.700 0.254 0.000 1.097 35 E HN 0.102 nan 8.360 nan 0.000 0.404 36 E N 4.630 124.929 120.200 0.165 0.000 2.238 36 E HA -0.086 4.264 4.350 -0.000 0.000 0.264 36 E C -0.079 176.611 176.600 0.150 0.000 1.136 36 E CA -0.016 56.451 56.400 0.111 0.000 0.929 36 E CB 0.256 30.001 29.700 0.076 0.000 1.010 36 E HN 0.649 nan 8.360 nan 0.000 0.440 37 Y N 2.958 123.362 120.300 0.173 0.000 2.510 37 Y HA 0.382 4.932 4.550 -0.000 0.000 0.273 37 Y C 0.059 176.033 175.900 0.124 0.000 1.119 37 Y CA -0.444 57.737 58.100 0.135 0.000 1.286 37 Y CB 0.576 39.112 38.460 0.126 0.000 1.061 37 Y HN 0.182 nan 8.280 nan 0.000 0.542 38 V N 1.762 121.579 119.914 -0.162 0.000 2.950 38 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 38 V C -1.557 174.567 176.094 0.049 0.000 1.297 38 V CA -0.940 61.349 62.300 -0.017 0.000 0.962 38 V CB 2.073 33.890 31.823 -0.009 0.000 1.081 38 V HN 0.447 nan 8.190 nan 0.000 0.432 39 R N 5.068 125.672 120.500 0.173 0.000 2.774 39 R HA 0.613 4.953 4.340 -0.000 0.000 0.272 39 R C -2.461 174.039 176.300 0.333 0.000 1.000 39 R CA -0.525 55.727 56.100 0.254 0.000 0.906 39 R CB 2.272 32.668 30.300 0.159 0.000 1.227 39 R HN 0.719 nan 8.270 nan 0.000 0.468 40 F N 2.485 122.523 119.950 0.146 0.000 2.493 40 F HA 0.410 4.937 4.527 -0.000 0.000 0.329 40 F C -1.352 174.429 175.800 -0.032 0.000 1.126 40 F CA -0.637 57.319 58.000 -0.073 0.000 0.937 40 F CB 1.816 40.554 39.000 -0.436 0.000 1.146 40 F HN 0.481 nan 8.300 nan 0.000 0.442 41 D N 3.504 123.429 120.400 -0.792 0.000 2.471 41 D HA 0.153 4.793 4.640 -0.000 0.000 0.245 41 D C 0.840 176.629 176.300 -0.851 0.000 1.116 41 D CA 0.025 53.694 54.000 -0.552 0.000 0.853 41 D CB 2.036 42.674 40.800 -0.271 0.000 1.123 41 D HN 0.648 nan 8.370 nan 0.000 0.540 42 S N 2.675 118.025 115.700 -0.584 0.000 2.423 42 S HA -0.242 4.228 4.470 -0.000 0.000 0.238 42 S C 1.146 175.604 174.600 -0.236 0.000 1.028 42 S CA 1.061 59.074 58.200 -0.312 0.000 1.000 42 S CB 0.011 63.223 63.200 0.020 0.000 0.797 42 S HN 0.411 nan 8.310 nan 0.000 0.487 43 D N 0.504 120.779 120.400 -0.209 0.000 2.348 43 D HA 0.112 4.752 4.640 -0.000 0.000 0.216 43 D C 1.530 177.733 176.300 -0.163 0.000 0.970 43 D CA 0.416 54.329 54.000 -0.145 0.000 0.889 43 D CB 0.148 40.879 40.800 -0.116 0.000 0.912 43 D HN 0.433 nan 8.370 nan 0.000 0.524 44 V N -1.278 118.487 119.914 -0.249 0.000 3.621 44 V HA 0.244 4.363 4.120 -0.000 0.000 0.263 44 V C 1.682 177.649 176.094 -0.211 0.000 1.272 44 V CA 0.636 62.811 62.300 -0.209 0.000 1.080 44 V CB 0.508 32.202 31.823 -0.215 0.000 0.816 44 V HN 0.254 nan 8.190 nan 0.000 0.451 45 G N 1.864 110.477 108.800 -0.311 0.000 2.155 45 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 45 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 45 G C 0.066 174.919 174.900 -0.078 0.000 0.983 45 G CA 0.793 45.795 45.100 -0.164 0.000 0.676 45 G HN 0.821 nan 8.290 nan 0.000 0.528 46 E N -1.921 118.140 120.200 -0.232 0.000 2.392 46 E HA 0.475 4.825 4.350 -0.000 0.000 0.281 46 E C -1.014 175.600 176.600 0.023 0.000 1.088 46 E CA -1.344 55.065 56.400 0.015 0.000 0.850 46 E CB 0.399 30.145 29.700 0.077 0.000 1.267 46 E HN 0.144 nan 8.360 nan 0.000 0.438 47 Y N 0.991 121.479 120.300 0.315 0.000 2.425 47 Y HA 0.336 4.886 4.550 -0.000 0.000 0.331 47 Y C 0.447 176.418 175.900 0.117 0.000 1.157 47 Y CA 0.051 58.307 58.100 0.259 0.000 1.372 47 Y CB 0.711 39.352 38.460 0.302 0.000 1.253 47 Y HN 0.221 nan 8.280 nan 0.000 0.536 48 R N 1.580 122.226 120.500 0.244 0.000 2.628 48 R HA 0.610 4.950 4.340 -0.000 0.000 0.288 48 R C -1.047 175.321 176.300 0.113 0.000 0.980 48 R CA -1.318 54.859 56.100 0.128 0.000 0.891 48 R CB 1.785 32.126 30.300 0.067 0.000 1.188 48 R HN 0.697 nan 8.270 nan 0.000 0.450 49 A N 2.567 125.432 122.820 0.075 0.000 2.395 49 A HA 0.271 4.591 4.320 -0.000 0.000 0.286 49 A C 1.201 178.830 177.584 0.075 0.000 1.193 49 A CA -0.477 51.603 52.037 0.071 0.000 0.852 49 A CB 0.089 19.116 19.000 0.044 0.000 1.118 49 A HN 0.522 nan 8.150 nan 0.000 0.524 50 V N 2.416 122.384 119.914 0.089 0.000 2.759 50 V HA -0.024 4.095 4.120 -0.000 0.000 0.256 50 V C 1.414 177.560 176.094 0.087 0.000 1.080 50 V CA 1.941 64.289 62.300 0.080 0.000 1.101 50 V CB -1.689 30.182 31.823 0.080 0.000 0.698 50 V HN 1.041 nan 8.190 nan 0.000 0.477 51 T N -3.226 111.395 114.554 0.111 0.000 2.843 51 T HA 0.339 4.689 4.350 -0.000 0.000 0.302 51 T C 0.508 175.258 174.700 0.083 0.000 1.232 51 T CA -0.001 62.158 62.100 0.099 0.000 1.009 51 T CB 2.264 71.208 68.868 0.126 0.000 1.254 51 T HN 0.157 nan 8.240 nan 0.000 0.504 52 E N 0.515 120.745 120.200 0.051 0.000 2.333 52 E HA -0.094 4.256 4.350 -0.000 0.000 0.200 52 E C 1.517 178.121 176.600 0.008 0.000 1.010 52 E CA 0.967 57.380 56.400 0.022 0.000 0.841 52 E CB -0.228 29.477 29.700 0.009 0.000 0.757 52 E HN 0.648 nan 8.360 nan 0.000 0.508 53 L N -0.437 120.802 121.223 0.026 0.000 2.056 53 L HA -0.053 4.286 4.340 -0.000 0.000 0.207 53 L C 2.208 179.057 176.870 -0.036 0.000 1.078 53 L CA 1.271 56.086 54.840 -0.041 0.000 0.749 53 L CB -0.275 41.748 42.059 -0.061 0.000 0.901 53 L HN 0.314 nan 8.230 nan 0.000 0.433 54 G N -1.566 107.319 108.800 0.141 0.000 3.181 54 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.219 54 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.219 54 G C 1.462 176.365 174.900 0.005 0.000 1.182 54 G CA -0.306 44.925 45.100 0.217 0.000 0.791 54 G HN 0.194 nan 8.290 nan 0.000 0.537 55 R N 0.684 121.170 120.500 -0.023 0.000 2.082 55 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 55 R C -0.141 176.089 176.300 -0.116 0.000 1.136 55 R CA 1.832 57.900 56.100 -0.053 0.000 0.935 55 R CB -0.654 29.623 30.300 -0.039 0.000 0.842 55 R HN 0.243 nan 8.270 nan 0.000 0.430 56 P HA -0.160 nan 4.420 nan 0.000 0.214 56 P C 0.373 177.503 177.300 -0.283 0.000 1.169 56 P CA 1.664 64.658 63.100 -0.177 0.000 0.908 56 P CB -0.101 31.496 31.700 -0.171 0.000 0.791 57 D N -0.736 119.397 120.400 -0.444 0.000 2.104 57 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 57 D C 2.061 177.655 176.300 -1.176 0.000 0.994 57 D CA 1.707 55.070 54.000 -1.061 0.000 0.830 57 D CB -1.177 38.848 40.800 -1.292 0.000 0.959 57 D HN 0.053 nan 8.370 nan 0.000 0.452 58 A N 1.195 123.655 122.820 -0.600 0.000 1.859 58 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 58 A C 2.140 179.656 177.584 -0.114 0.000 1.209 58 A CA 2.852 54.743 52.037 -0.243 0.000 0.639 58 A CB -1.006 17.963 19.000 -0.052 0.000 0.835 58 A HN 0.466 nan 8.150 nan 0.000 0.450 59 E N -1.834 118.309 120.200 -0.096 0.000 2.072 59 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 59 E C 1.938 178.538 176.600 0.000 0.000 0.985 59 E CA 1.492 57.883 56.400 -0.015 0.000 0.801 59 E CB -0.696 28.994 29.700 -0.016 0.000 0.750 59 E HN 0.645 nan 8.360 nan 0.000 0.452 60 Y N 1.182 121.334 120.300 -0.247 0.000 2.081 60 Y HA -0.245 4.304 4.550 -0.000 0.000 0.280 60 Y C 1.701 177.511 175.900 -0.151 0.000 1.163 60 Y CA 1.522 59.480 58.100 -0.237 0.000 1.135 60 Y CB -0.631 37.622 38.460 -0.345 0.000 0.970 60 Y HN 0.117 nan 8.280 nan 0.000 0.498 61 W N 0.649 121.692 121.300 -0.428 0.000 2.355 61 W HA -0.177 4.483 4.660 -0.000 0.000 0.309 61 W C 2.336 178.741 176.519 -0.190 0.000 1.206 61 W CA 1.306 58.299 57.345 -0.587 0.000 1.284 61 W CB -1.664 27.368 29.460 -0.714 0.000 1.145 61 W HN 0.149 nan 8.180 nan 0.000 0.502 62 N N 0.895 119.759 118.700 0.274 0.000 2.094 62 N HA -0.178 4.561 4.740 -0.000 0.000 0.191 62 N C 1.194 176.785 175.510 0.135 0.000 1.023 62 N CA 1.914 55.142 53.050 0.296 0.000 0.857 62 N CB -0.623 38.012 38.487 0.247 0.000 1.013 62 N HN 0.304 nan 8.380 nan 0.000 0.426 63 K N 0.014 120.447 120.400 0.055 0.000 3.129 63 K HA 0.299 4.619 4.320 -0.000 0.000 0.241 63 K C -0.105 176.466 176.600 -0.048 0.000 1.239 63 K CA -0.280 56.023 56.287 0.026 0.000 1.239 63 K CB 0.531 33.057 32.500 0.044 0.000 1.347 63 K HN -0.080 nan 8.250 nan 0.000 0.435 68 L N 1.136 122.507 121.223 0.246 0.000 1.990 68 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 68 L C 2.172 179.095 176.870 0.089 0.000 1.072 68 L CA 2.485 57.440 54.840 0.192 0.000 0.755 68 L CB -0.227 41.940 42.059 0.179 0.000 0.889 68 L HN 0.293 nan 8.230 nan 0.000 0.432 69 E N -0.927 119.327 120.200 0.090 0.000 2.026 69 E HA -0.285 4.065 4.350 -0.000 0.000 0.206 69 E C 2.287 178.904 176.600 0.027 0.000 1.028 69 E CA 1.940 58.375 56.400 0.058 0.000 0.845 69 E CB -0.142 29.594 29.700 0.059 0.000 0.772 69 E HN 0.331 nan 8.360 nan 0.000 0.462 70 R N -0.243 120.276 120.500 0.032 0.000 2.133 70 R HA -0.195 4.145 4.340 -0.000 0.000 0.245 70 R C 2.481 178.747 176.300 -0.055 0.000 1.137 70 R CA 2.058 58.153 56.100 -0.007 0.000 0.947 70 R CB -1.449 28.841 30.300 -0.018 0.000 0.865 70 R HN 0.328 nan 8.270 nan 0.000 0.437 71 T N 1.296 115.791 114.554 -0.098 0.000 2.685 71 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 71 T C 1.928 176.438 174.700 -0.316 0.000 1.034 71 T CA 1.523 63.443 62.100 -0.300 0.000 1.149 71 T CB -0.188 68.327 68.868 -0.589 0.000 0.860 71 T HN 0.360 nan 8.240 nan 0.000 0.449 72 R N 0.963 121.373 120.500 -0.150 0.000 2.075 72 R HA 0.111 4.451 4.340 -0.000 0.000 0.232 72 R C 2.962 179.271 176.300 0.015 0.000 1.126 72 R CA 1.173 57.280 56.100 0.011 0.000 0.963 72 R CB -0.664 29.683 30.300 0.077 0.000 0.858 72 R HN 0.411 nan 8.270 nan 0.000 0.435 73 A N 2.017 124.837 122.820 0.000 0.000 1.948 73 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 73 A C 1.914 179.507 177.584 0.015 0.000 1.177 73 A CA 1.580 53.623 52.037 0.010 0.000 0.636 73 A CB -0.400 18.601 19.000 0.002 0.000 0.815 73 A HN 0.352 nan 8.150 nan 0.000 0.449 74 E N -0.580 119.618 120.200 -0.004 0.000 2.171 74 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 74 E C 1.798 178.430 176.600 0.053 0.000 0.997 74 E CA 1.078 57.487 56.400 0.015 0.000 0.810 74 E CB -0.436 29.255 29.700 -0.015 0.000 0.738 74 E HN 0.464 nan 8.360 nan 0.000 0.467 75 L N 1.849 123.106 121.223 0.056 0.000 2.064 75 L HA -0.245 4.095 4.340 -0.000 0.000 0.216 75 L C 1.679 178.606 176.870 0.095 0.000 1.077 75 L CA 1.937 56.824 54.840 0.078 0.000 0.766 75 L CB -0.597 41.510 42.059 0.081 0.000 0.890 75 L HN 0.040 nan 8.230 nan 0.000 0.435 76 D N -2.110 118.342 120.400 0.086 0.000 2.355 76 D HA -0.048 4.592 4.640 -0.000 0.000 0.233 76 D C 2.092 178.467 176.300 0.125 0.000 0.997 76 D CA 1.798 55.859 54.000 0.100 0.000 0.920 76 D CB -0.269 40.571 40.800 0.065 0.000 1.063 76 D HN 0.397 nan 8.370 nan 0.000 0.465 77 T N -0.717 113.888 114.554 0.084 0.000 2.760 77 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 77 T C 1.890 176.691 174.700 0.168 0.000 1.047 77 T CA 1.807 63.957 62.100 0.085 0.000 1.139 77 T CB -0.576 68.316 68.868 0.039 0.000 0.855 77 T HN -0.021 nan 8.240 nan 0.000 0.471 78 V N 0.383 120.388 119.914 0.151 0.000 3.064 78 V HA 0.082 4.202 4.120 -0.000 0.000 0.215 78 V C 2.982 179.211 176.094 0.224 0.000 1.167 78 V CA 0.320 62.718 62.300 0.164 0.000 1.286 78 V CB -1.209 30.681 31.823 0.112 0.000 1.103 78 V HN 0.510 nan 8.190 nan 0.000 0.510 79 c N 0.579 119.320 118.600 0.234 0.000 2.328 79 c HA -0.252 4.318 4.570 -0.000 0.000 0.276 79 c C 2.899 177.303 174.090 0.523 0.000 1.173 79 c CA 2.180 58.757 56.329 0.414 0.000 1.774 79 c CB -1.184 41.427 42.510 0.167 0.000 2.009 79 c HN 0.631 nan 8.230 nan 0.000 0.436 80 R N -0.177 120.537 120.500 0.356 0.000 2.113 80 R HA -0.204 4.136 4.340 -0.000 0.000 0.231 80 R C 2.343 178.812 176.300 0.282 0.000 1.129 80 R CA 2.409 58.684 56.100 0.292 0.000 0.915 80 R CB -0.783 29.630 30.300 0.188 0.000 0.837 80 R HN 0.745 nan 8.270 nan 0.000 0.430 81 H N 0.471 119.626 119.070 0.142 0.000 2.287 81 H HA -0.167 4.389 4.556 -0.000 0.000 0.292 81 H C 1.561 176.954 175.328 0.108 0.000 1.068 81 H CA 2.722 58.833 56.048 0.105 0.000 1.192 81 H CB -0.914 28.894 29.762 0.076 0.000 1.360 81 H HN 0.426 nan 8.280 nan 0.000 0.516 82 N N -1.197 117.449 118.700 -0.090 0.000 2.111 82 N HA -0.312 4.428 4.740 -0.000 0.000 0.197 82 N C 1.552 176.994 175.510 -0.113 0.000 1.011 82 N CA 1.307 54.258 53.050 -0.165 0.000 0.880 82 N CB -0.449 38.038 38.487 -0.000 0.000 1.031 82 N HN 0.386 nan 8.380 nan 0.000 0.444 83 Y N 2.235 122.438 120.300 -0.161 0.000 2.716 83 Y HA -0.082 4.468 4.550 -0.000 0.000 0.302 83 Y C 1.263 177.053 175.900 -0.182 0.000 1.160 83 Y CA 0.678 58.600 58.100 -0.297 0.000 1.362 83 Y CB -0.152 37.990 38.460 -0.529 0.000 0.988 83 Y HN -0.102 nan 8.280 nan 0.000 0.546 84 K N -0.259 120.136 120.400 -0.007 0.000 2.820 84 K HA -0.351 3.969 4.320 -0.000 0.000 0.192 84 K C 1.534 178.055 176.600 -0.132 0.000 0.992 84 K CA 1.914 58.165 56.287 -0.060 0.000 0.849 84 K CB -0.788 31.683 32.500 -0.047 0.000 1.114 84 K HN 0.690 nan 8.250 nan 0.000 0.544 85 T N -4.737 109.714 114.554 -0.172 0.000 3.254 85 T HA 0.090 4.440 4.350 -0.000 0.000 0.267 85 T C 1.297 175.898 174.700 -0.165 0.000 0.946 85 T CA -0.313 61.691 62.100 -0.159 0.000 0.991 85 T CB 0.234 69.000 68.868 -0.169 0.000 1.205 85 T HN -0.043 nan 8.240 nan 0.000 0.494 86 E N 1.834 121.894 120.200 -0.234 0.000 2.106 86 E HA -0.037 4.312 4.350 -0.000 0.000 0.192 86 E C 2.255 178.699 176.600 -0.261 0.000 0.984 86 E CA 1.674 57.910 56.400 -0.274 0.000 0.806 86 E CB -0.845 28.566 29.700 -0.482 0.000 0.750 86 E HN 0.620 nan 8.360 nan 0.000 0.458 87 T N 1.962 116.348 114.554 -0.280 0.000 2.665 87 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 87 T C -0.861 173.779 174.700 -0.099 0.000 1.035 87 T CA 1.974 63.969 62.100 -0.174 0.000 1.151 87 T CB -1.118 67.694 68.868 -0.094 0.000 0.862 87 T HN 0.221 nan 8.240 nan 0.000 0.438 88 P HA 0.106 nan 4.420 nan 0.000 0.251 88 P C 1.069 178.322 177.300 -0.079 0.000 1.223 88 P CA 0.857 63.916 63.100 -0.067 0.000 0.796 88 P CB 0.029 31.693 31.700 -0.059 0.000 1.068 89 T N -2.433 112.062 114.554 -0.098 0.000 2.947 89 T HA 0.056 4.406 4.350 -0.000 0.000 0.180 89 T C 1.979 176.623 174.700 -0.094 0.000 0.750 89 T CA 1.066 63.096 62.100 -0.116 0.000 1.687 89 T CB -1.045 67.740 68.868 -0.138 0.000 2.488 89 T HN 0.006 nan 8.240 nan 0.000 0.417 90 S N 2.374 118.036 115.700 -0.063 0.000 2.372 90 S HA -0.145 4.325 4.470 -0.000 0.000 0.227 90 S C 2.195 176.876 174.600 0.135 0.000 1.044 90 S CA 1.741 59.992 58.200 0.085 0.000 1.050 90 S CB -1.462 61.902 63.200 0.275 0.000 0.901 90 S HN 0.501 nan 8.310 nan 0.000 0.447 91 L N 1.073 122.320 121.223 0.040 0.000 1.994 91 L HA -0.118 4.221 4.340 -0.000 0.000 0.208 91 L C 3.084 179.990 176.870 0.061 0.000 1.071 91 L CA 1.912 56.776 54.840 0.040 0.000 0.745 91 L CB -0.566 41.450 42.059 -0.072 0.000 0.892 91 L HN 0.321 nan 8.230 nan 0.000 0.431 92 R N 0.674 121.182 120.500 0.013 0.000 2.082 92 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 92 R C 1.429 177.754 176.300 0.043 0.000 1.136 92 R CA 0.820 56.929 56.100 0.014 0.000 0.935 92 R CB -0.224 30.064 30.300 -0.021 0.000 0.842 92 R HN 0.089 nan 8.270 nan 0.000 0.430 93 R N 1.490 122.000 120.500 0.018 0.000 2.500 93 R HA -0.071 4.269 4.340 -0.000 0.000 0.281 93 R C -1.158 175.232 176.300 0.151 0.000 0.953 93 R CA 0.894 57.002 56.100 0.013 0.000 1.108 93 R CB -0.013 30.214 30.300 -0.121 0.000 0.901 93 R HN 0.305 nan 8.270 nan 0.000 0.410 94 L N 4.534 125.848 121.223 0.151 0.000 2.516 94 L HA 0.299 4.639 4.340 -0.000 0.000 0.267 94 L C -0.879 176.120 176.870 0.215 0.000 0.957 94 L CA -0.708 54.288 54.840 0.260 0.000 0.860 94 L CB 2.308 44.491 42.059 0.206 0.000 1.265 94 L HN 0.602 nan 8.230 nan 0.000 0.403 95 E N 3.779 124.152 120.200 0.288 0.000 2.129 95 E HA 0.279 4.629 4.350 -0.000 0.000 0.268 95 E C -0.811 175.884 176.600 0.157 0.000 0.900 95 E CA -0.580 55.932 56.400 0.186 0.000 0.755 95 E CB 2.083 31.880 29.700 0.161 0.000 1.117 95 E HN 0.494 nan 8.360 nan 0.000 0.410 96 Q N 3.331 123.190 119.800 0.099 0.000 2.395 96 Q HA 0.168 4.508 4.340 -0.000 0.000 0.271 96 Q C -1.910 174.104 176.000 0.024 0.000 1.026 96 Q CA -1.279 54.547 55.803 0.039 0.000 0.900 96 Q CB -0.087 28.675 28.738 0.040 0.000 1.266 96 Q HN 0.249 nan 8.270 nan 0.000 0.430 97 P HA 0.035 nan 4.420 nan 0.000 0.274 97 P C -0.769 176.558 177.300 0.045 0.000 1.256 97 P CA -0.427 62.708 63.100 0.058 0.000 0.795 97 P CB 0.817 32.453 31.700 -0.107 0.000 1.038 98 S N 0.069 115.819 115.700 0.083 0.000 2.653 98 S HA 0.381 4.851 4.470 -0.000 0.000 0.272 98 S C -0.521 174.104 174.600 0.041 0.000 1.221 98 S CA -0.606 57.623 58.200 0.048 0.000 1.149 98 S CB -0.428 62.803 63.200 0.053 0.000 1.029 98 S HN 0.218 nan 8.310 nan 0.000 0.481 99 V N 3.397 123.315 119.914 0.007 0.000 2.407 99 V HA 0.832 4.952 4.120 -0.000 0.000 0.278 99 V C -0.060 176.044 176.094 0.017 0.000 1.037 99 V CA -0.837 61.458 62.300 -0.008 0.000 0.900 99 V CB 0.886 32.671 31.823 -0.064 0.000 0.983 99 V HN 0.612 nan 8.190 nan 0.000 0.459 100 V N 2.779 122.716 119.914 0.037 0.000 2.624 100 V HA 0.584 4.703 4.120 -0.000 0.000 0.294 100 V C -0.509 175.649 176.094 0.107 0.000 1.077 100 V CA -0.536 61.808 62.300 0.073 0.000 0.905 100 V CB 0.823 32.689 31.823 0.071 0.000 1.025 100 V HN 0.734 nan 8.190 nan 0.000 0.440 101 I N 4.485 125.152 120.570 0.162 0.000 2.823 101 I HA 0.686 4.856 4.170 -0.000 0.000 0.290 101 I C 1.152 177.399 176.117 0.218 0.000 1.091 101 I CA 1.255 62.695 61.300 0.233 0.000 1.365 101 I CB 1.750 39.972 38.000 0.370 0.000 1.427 101 I HN 1.145 nan 8.210 nan 0.000 0.583 102 S N 4.006 119.801 115.700 0.158 0.000 4.438 102 S HA 0.414 4.884 4.470 -0.000 0.000 0.233 102 S C -0.593 174.026 174.600 0.031 0.000 1.080 102 S CA -0.587 57.689 58.200 0.127 0.000 1.101 102 S CB 0.396 63.667 63.200 0.117 0.000 1.989 102 S HN 0.815 nan 8.310 nan 0.000 0.546 103 L N 1.106 122.352 121.223 0.038 0.000 2.612 103 L HA 0.108 4.448 4.340 -0.000 0.000 0.719 103 L C 0.027 176.917 176.870 0.033 0.000 1.250 103 L CA 1.013 55.856 54.840 0.004 0.000 1.367 103 L CB -2.191 39.828 42.059 -0.066 0.000 2.110 103 L HN 1.341 nan 8.230 nan 0.000 0.940 104 S N 2.369 118.104 115.700 0.058 0.000 2.661 104 S HA 0.765 5.235 4.470 -0.000 0.000 0.265 104 S C 1.395 176.028 174.600 0.054 0.000 1.225 104 S CA 0.775 59.020 58.200 0.074 0.000 0.986 104 S CB 1.810 65.056 63.200 0.076 0.000 1.008 104 S HN 0.805 nan 8.310 nan 0.000 0.565 105 R N -0.933 119.602 120.500 0.059 0.000 3.997 105 R HA -0.143 4.197 4.340 -0.000 0.000 0.431 105 R C 0.333 176.659 176.300 0.043 0.000 1.066 105 R CA 2.028 58.155 56.100 0.046 0.000 1.382 105 R CB -2.828 27.493 30.300 0.034 0.000 1.978 105 R HN 1.088 nan 8.270 nan 0.000 0.550 106 T N -1.753 112.829 114.554 0.046 0.000 3.053 106 T HA 0.694 5.044 4.350 -0.000 0.000 0.363 106 T C -0.318 174.416 174.700 0.058 0.000 1.239 106 T CA -0.786 61.336 62.100 0.037 0.000 1.071 106 T CB 1.377 70.252 68.868 0.012 0.000 1.089 106 T HN 0.102 nan 8.240 nan 0.000 0.527 107 E N 1.780 122.025 120.200 0.074 0.000 2.191 107 E HA 0.758 5.108 4.350 -0.000 0.000 0.274 107 E C -0.739 175.925 176.600 0.107 0.000 0.948 107 E CA -0.808 55.654 56.400 0.105 0.000 0.802 107 E CB 2.000 31.765 29.700 0.109 0.000 1.137 107 E HN 0.891 nan 8.360 nan 0.000 0.397 108 A N 2.628 125.523 122.820 0.125 0.000 2.500 108 A HA 0.390 4.709 4.320 -0.000 0.000 0.288 108 A C -1.655 175.988 177.584 0.099 0.000 1.045 108 A CA -0.728 51.407 52.037 0.163 0.000 0.830 108 A CB 0.396 19.500 19.000 0.174 0.000 1.337 108 A HN 0.561 nan 8.150 nan 0.000 0.400 109 L N 2.698 123.938 121.223 0.029 0.000 2.260 109 L HA 0.584 4.923 4.340 -0.000 0.000 0.289 109 L C 0.679 177.414 176.870 -0.226 0.000 1.057 109 L CA 0.427 55.231 54.840 -0.059 0.000 0.811 109 L CB 0.208 42.236 42.059 -0.052 0.000 1.184 109 L HN 0.780 nan 8.230 nan 0.000 0.429 110 N N 1.480 120.084 118.700 -0.159 0.000 2.900 110 N HA -0.259 4.481 4.740 -0.000 0.000 0.240 110 N C -0.030 175.300 175.510 -0.300 0.000 0.953 110 N CA 1.785 54.706 53.050 -0.214 0.000 0.950 110 N CB -1.521 36.827 38.487 -0.231 0.000 1.102 110 N HN 0.925 nan 8.380 nan 0.000 0.593 111 H N -1.135 117.819 119.070 -0.194 0.000 2.816 111 H HA 0.395 4.951 4.556 -0.000 0.000 0.250 111 H C 0.307 175.349 175.328 -0.477 0.000 1.562 111 H CA -0.324 55.552 56.048 -0.286 0.000 1.630 111 H CB 0.627 30.334 29.762 -0.092 0.000 1.618 111 H HN 0.104 nan 8.280 nan 0.000 0.912 112 H N -0.043 119.110 119.070 0.137 0.000 2.538 112 H HA 0.387 4.942 4.556 -0.000 0.000 0.353 112 H C -0.725 174.591 175.328 -0.019 0.000 1.109 112 H CA -0.558 55.507 56.048 0.028 0.000 1.192 112 H CB 1.746 31.509 29.762 0.002 0.000 1.555 112 H HN 0.586 nan 8.280 nan 0.000 0.518 113 N N -0.439 118.286 118.700 0.043 0.000 3.179 113 N HA 0.309 5.049 4.740 -0.000 0.000 0.250 113 N C -1.310 174.103 175.510 -0.162 0.000 1.507 113 N CA -0.405 52.612 53.050 -0.054 0.000 0.883 113 N CB 2.269 40.715 38.487 -0.067 0.000 1.435 113 N HN 0.407 nan 8.380 nan 0.000 0.532 114 T N 0.639 115.073 114.554 -0.199 0.000 2.930 114 T HA 0.595 4.945 4.350 -0.000 0.000 0.290 114 T C -1.138 173.346 174.700 -0.359 0.000 1.052 114 T CA -0.581 61.350 62.100 -0.280 0.000 1.017 114 T CB 0.962 69.723 68.868 -0.177 0.000 1.137 114 T HN 0.162 nan 8.240 nan 0.000 0.511 115 L N 2.022 122.979 121.223 -0.442 0.000 2.406 115 L HA 0.449 4.789 4.340 -0.000 0.000 0.270 115 L C -0.903 175.932 176.870 -0.058 0.000 0.982 115 L CA -0.983 53.619 54.840 -0.397 0.000 0.843 115 L CB 1.892 43.487 42.059 -0.773 0.000 1.225 115 L HN 0.400 nan 8.230 nan 0.000 0.412 116 V N 2.441 122.392 119.914 0.061 0.000 2.408 116 V HA 0.005 4.125 4.120 -0.000 0.000 0.267 116 V C 1.109 177.355 176.094 0.253 0.000 1.047 116 V CA -0.226 62.180 62.300 0.176 0.000 0.937 116 V CB 1.223 33.102 31.823 0.093 0.000 0.999 116 V HN 1.032 nan 8.190 nan 0.000 0.472 117 c N 3.645 122.433 118.600 0.313 0.000 2.462 117 c HA -0.032 4.538 4.570 -0.000 0.000 0.278 117 c C 1.432 175.549 174.090 0.044 0.000 1.253 117 c CA 1.033 57.415 56.329 0.088 0.000 1.713 117 c CB -0.629 41.716 42.510 -0.274 0.000 2.049 117 c HN 1.076 nan 8.230 nan 0.000 0.477 118 S N -0.625 115.106 115.700 0.051 0.000 3.393 118 S HA -0.077 4.393 4.470 -0.000 0.000 0.655 118 S C -0.832 173.799 174.600 0.053 0.000 0.634 118 S CA 0.407 58.645 58.200 0.062 0.000 1.428 118 S CB -1.107 62.136 63.200 0.071 0.000 0.998 118 S HN 0.861 nan 8.310 nan 0.000 0.915 119 V N 3.422 123.392 119.914 0.092 0.000 2.378 119 V HA 0.760 4.880 4.120 -0.000 0.000 0.288 119 V C 0.605 176.886 176.094 0.311 0.000 1.016 119 V CA -0.463 61.919 62.300 0.136 0.000 0.840 119 V CB 1.665 33.516 31.823 0.047 0.000 0.994 119 V HN 0.886 nan 8.190 nan 0.000 0.431 120 T N 0.264 114.964 114.554 0.244 0.000 2.940 120 T HA 0.468 4.818 4.350 -0.000 0.000 0.288 120 T C -0.423 174.352 174.700 0.125 0.000 1.045 120 T CA -0.734 61.462 62.100 0.160 0.000 1.018 120 T CB 1.200 70.108 68.868 0.066 0.000 1.151 120 T HN 0.671 nan 8.240 nan 0.000 0.529 121 D N 1.007 121.360 120.400 -0.079 0.000 2.859 121 D HA -0.156 4.484 4.640 -0.000 0.000 0.215 121 D C -0.246 176.045 176.300 -0.016 0.000 1.253 121 D CA 0.882 54.815 54.000 -0.111 0.000 0.673 121 D CB -1.520 39.258 40.800 -0.036 0.000 0.941 121 D HN 0.607 nan 8.370 nan 0.000 0.394 122 F N -1.547 118.444 119.950 0.070 0.000 2.594 122 F HA 0.796 5.322 4.527 -0.000 0.000 0.335 122 F C -0.491 175.484 175.800 0.293 0.000 1.058 122 F CA -1.586 56.425 58.000 0.018 0.000 0.981 122 F CB 1.460 40.292 39.000 -0.281 0.000 1.289 122 F HN -0.065 nan 8.300 nan 0.000 0.490 123 Y N 1.362 121.933 120.300 0.453 0.000 2.474 123 Y HA 0.401 4.951 4.550 -0.000 0.000 0.326 123 Y C -2.822 173.437 175.900 0.599 0.000 1.160 123 Y CA -2.014 56.417 58.100 0.552 0.000 1.056 123 Y CB 2.204 40.856 38.460 0.321 0.000 1.330 123 Y HN 0.467 nan 8.280 nan 0.000 0.447 124 P HA 0.203 nan 4.420 nan 0.000 0.312 124 P C -0.011 177.366 177.300 0.130 0.000 1.307 124 P CA 0.710 63.600 63.100 -0.351 0.000 0.738 124 P CB 0.623 32.151 31.700 -0.288 0.000 1.422 125 A N -1.257 121.419 122.820 -0.239 0.000 1.968 125 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 125 A C 1.285 178.775 177.584 -0.158 0.000 1.169 125 A CA 1.037 52.749 52.037 -0.542 0.000 0.638 125 A CB -1.006 17.360 19.000 -1.057 0.000 0.812 125 A HN 0.387 nan 8.150 nan 0.000 0.446 126 K N 0.493 120.810 120.400 -0.139 0.000 2.402 126 K HA 0.342 4.662 4.320 -0.000 0.000 0.279 126 K C -0.837 175.698 176.600 -0.107 0.000 1.082 126 K CA 0.567 56.776 56.287 -0.130 0.000 1.080 126 K CB -0.423 31.988 32.500 -0.148 0.000 0.899 126 K HN 0.443 nan 8.250 nan 0.000 0.469 127 I N 2.853 123.363 120.570 -0.100 0.000 2.775 127 I HA 0.322 4.492 4.170 -0.000 0.000 0.295 127 I C -1.742 174.308 176.117 -0.111 0.000 1.287 127 I CA -0.919 60.305 61.300 -0.127 0.000 1.029 127 I CB 1.670 39.465 38.000 -0.341 0.000 1.282 127 I HN 0.453 nan 8.210 nan 0.000 0.426 128 K N 6.436 126.783 120.400 -0.088 0.000 2.483 128 K HA 0.666 4.986 4.320 -0.000 0.000 0.256 128 K C -2.047 174.538 176.600 -0.025 0.000 0.961 128 K CA -0.421 55.845 56.287 -0.035 0.000 0.873 128 K CB 1.580 34.086 32.500 0.010 0.000 1.107 128 K HN 0.349 nan 8.250 nan 0.000 0.432 129 V N 4.733 124.626 119.914 -0.035 0.000 2.483 129 V HA 0.626 4.746 4.120 -0.000 0.000 0.295 129 V C -0.182 175.919 176.094 0.012 0.000 1.035 129 V CA -0.829 61.437 62.300 -0.057 0.000 0.896 129 V CB 1.559 33.303 31.823 -0.132 0.000 0.986 129 V HN 0.757 nan 8.190 nan 0.000 0.447 130 R N 2.000 122.533 120.500 0.055 0.000 2.771 130 R HA 0.513 4.853 4.340 -0.000 0.000 0.274 130 R C -1.885 174.545 176.300 0.218 0.000 0.987 130 R CA -0.462 55.767 56.100 0.215 0.000 0.908 130 R CB 2.404 32.996 30.300 0.486 0.000 1.213 130 R HN 0.708 nan 8.270 nan 0.000 0.468 131 W N 2.109 123.615 121.300 0.342 0.000 2.475 131 W HA 0.479 5.139 4.660 -0.000 0.000 0.317 131 W C -1.011 175.744 176.519 0.395 0.000 1.046 131 W CA -0.421 57.114 57.345 0.318 0.000 1.215 131 W CB 1.161 30.699 29.460 0.129 0.000 1.335 131 W HN 0.283 nan 8.180 nan 0.000 0.471 132 F N 2.639 122.877 119.950 0.480 0.000 2.520 132 F HA 0.492 5.019 4.527 -0.000 0.000 0.322 132 F C 0.039 176.018 175.800 0.297 0.000 1.103 132 F CA -1.567 56.607 58.000 0.290 0.000 0.926 132 F CB 2.013 41.125 39.000 0.187 0.000 1.154 132 F HN 0.114 nan 8.300 nan 0.000 0.453 133 R N 3.208 123.884 120.500 0.293 0.000 2.288 133 R HA 0.339 4.679 4.340 -0.000 0.000 0.326 133 R C -0.640 175.733 176.300 0.122 0.000 0.959 133 R CA -0.431 55.781 56.100 0.186 0.000 0.834 133 R CB 0.209 30.584 30.300 0.125 0.000 1.157 133 R HN 0.726 nan 8.270 nan 0.000 0.470 134 N N 3.568 122.323 118.700 0.093 0.000 2.637 134 N HA -0.238 4.502 4.740 -0.000 0.000 0.287 134 N C 0.670 176.244 175.510 0.106 0.000 1.130 134 N CA 1.347 54.440 53.050 0.071 0.000 0.764 134 N CB -0.726 37.771 38.487 0.018 0.000 0.935 134 N HN 1.118 nan 8.380 nan 0.000 0.558 135 G N -0.035 108.864 108.800 0.164 0.000 2.382 135 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.259 135 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.259 135 G C 0.015 175.051 174.900 0.227 0.000 1.009 135 G CA 0.982 46.192 45.100 0.184 0.000 0.625 135 G HN 0.628 nan 8.290 nan 0.000 0.541 136 Q N 0.612 120.501 119.800 0.147 0.000 2.256 136 Q HA 0.411 4.751 4.340 -0.000 0.000 0.257 136 Q C -0.262 175.610 176.000 -0.213 0.000 0.936 136 Q CA -0.510 55.296 55.803 0.005 0.000 0.903 136 Q CB 1.147 29.875 28.738 -0.017 0.000 1.263 136 Q HN 0.503 nan 8.270 nan 0.000 0.440 137 E N 3.795 123.588 120.200 -0.679 0.000 2.217 137 E HA 0.020 4.370 4.350 -0.000 0.000 0.279 137 E C -0.684 175.630 176.600 -0.476 0.000 1.068 137 E CA 0.044 55.673 56.400 -1.284 0.000 0.882 137 E CB 0.691 29.419 29.700 -1.620 0.000 1.039 137 E HN 0.438 nan 8.360 nan 0.000 0.418 138 E N 1.919 121.976 120.200 -0.239 0.000 2.314 138 E HA 0.147 4.497 4.350 -0.000 0.000 0.262 138 E C 0.272 176.851 176.600 -0.035 0.000 1.093 138 E CA 0.196 56.550 56.400 -0.076 0.000 0.908 138 E CB 1.626 31.332 29.700 0.010 0.000 1.091 138 E HN 0.766 nan 8.360 nan 0.000 0.425 139 T N -3.419 111.121 114.554 -0.023 0.000 3.259 139 T HA 0.044 4.394 4.350 -0.000 0.000 0.287 139 T C 1.241 175.935 174.700 -0.011 0.000 0.874 139 T CA -0.094 62.005 62.100 -0.002 0.000 0.878 139 T CB -0.200 68.658 68.868 -0.017 0.000 1.223 139 T HN 0.158 nan 8.240 nan 0.000 0.630 140 V N 1.524 121.423 119.914 -0.024 0.000 3.026 140 V HA 0.244 4.364 4.120 -0.000 0.000 0.265 140 V C 2.154 178.222 176.094 -0.042 0.000 1.121 140 V CA 1.922 64.204 62.300 -0.029 0.000 1.142 140 V CB -0.537 31.270 31.823 -0.027 0.000 0.730 140 V HN 0.782 nan 8.190 nan 0.000 0.503 141 G N -1.432 107.335 108.800 -0.055 0.000 3.815 141 G HA2 0.174 4.134 3.960 -0.000 0.000 0.265 141 G HA3 0.174 4.134 3.960 -0.000 0.000 0.265 141 G C 0.129 174.988 174.900 -0.069 0.000 1.026 141 G CA -0.057 44.991 45.100 -0.087 0.000 0.868 141 G HN 0.215 nan 8.290 nan 0.000 0.476 142 V N 3.104 123.020 119.914 0.002 0.000 2.416 142 V HA 0.323 4.443 4.120 -0.000 0.000 0.260 142 V C 0.772 176.918 176.094 0.088 0.000 1.018 142 V CA 0.454 62.821 62.300 0.111 0.000 1.120 142 V CB -0.021 31.896 31.823 0.157 0.000 1.081 142 V HN 0.415 nan 8.190 nan 0.000 0.474 143 S N 4.582 120.335 115.700 0.089 0.000 2.593 143 S HA 0.827 5.297 4.470 -0.000 0.000 0.297 143 S C -0.365 174.295 174.600 0.100 0.000 1.112 143 S CA -0.192 58.047 58.200 0.064 0.000 1.043 143 S CB 2.140 65.355 63.200 0.026 0.000 1.054 143 S HN 0.780 nan 8.310 nan 0.000 0.516 144 S N 1.065 116.807 115.700 0.071 0.000 2.618 144 S HA 0.709 5.179 4.470 -0.000 0.000 0.277 144 S C -0.429 174.203 174.600 0.055 0.000 1.138 144 S CA -0.186 58.058 58.200 0.073 0.000 0.844 144 S CB 1.465 64.704 63.200 0.065 0.000 1.127 144 S HN 1.243 nan 8.310 nan 0.000 0.474 145 T N 0.914 115.503 114.554 0.058 0.000 2.937 145 T HA 0.558 4.908 4.350 -0.000 0.000 0.283 145 T C -0.271 174.458 174.700 0.049 0.000 1.012 145 T CA -0.525 61.605 62.100 0.050 0.000 0.997 145 T CB 1.151 70.052 68.868 0.056 0.000 1.136 145 T HN 0.635 nan 8.240 nan 0.000 0.551 146 Q N 0.288 120.115 119.800 0.044 0.000 2.526 146 Q HA 0.280 4.620 4.340 -0.000 0.000 0.207 146 Q C -0.333 175.703 176.000 0.059 0.000 1.078 146 Q CA -0.582 55.245 55.803 0.041 0.000 1.041 146 Q CB 0.167 28.926 28.738 0.035 0.000 1.228 146 Q HN 0.599 nan 8.270 nan 0.000 0.603 147 L N 1.970 123.223 121.223 0.049 0.000 2.283 147 L HA 0.249 4.589 4.340 -0.000 0.000 0.287 147 L C -0.841 176.089 176.870 0.100 0.000 1.073 147 L CA -0.278 54.603 54.840 0.068 0.000 0.822 147 L CB -0.193 41.855 42.059 -0.019 0.000 1.186 147 L HN 0.371 nan 8.230 nan 0.000 0.436 148 I N 5.562 126.212 120.570 0.134 0.000 2.396 148 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 148 I C 0.684 176.928 176.117 0.212 0.000 1.056 148 I CA 0.277 61.653 61.300 0.127 0.000 1.365 148 I CB 0.416 38.461 38.000 0.075 0.000 1.407 148 I HN 0.491 nan 8.210 nan 0.000 0.509 149 R N 5.227 125.842 120.500 0.192 0.000 2.233 149 R HA 0.261 4.601 4.340 -0.000 0.000 0.334 149 R C 0.489 176.763 176.300 -0.043 0.000 1.037 149 R CA -0.335 55.850 56.100 0.141 0.000 0.920 149 R CB 0.283 30.709 30.300 0.211 0.000 1.137 149 R HN 0.590 nan 8.270 nan 0.000 0.492 150 N N 2.223 120.839 118.700 -0.140 0.000 2.364 150 N HA -0.067 4.673 4.740 -0.000 0.000 0.183 150 N C 1.257 176.706 175.510 -0.103 0.000 1.022 150 N CA 1.273 54.256 53.050 -0.111 0.000 0.883 150 N CB 0.187 38.596 38.487 -0.131 0.000 0.965 150 N HN 0.882 nan 8.380 nan 0.000 0.438 151 G N 0.580 109.284 108.800 -0.160 0.000 2.217 151 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.246 151 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.246 151 G C 0.370 175.230 174.900 -0.067 0.000 0.990 151 G CA 0.525 45.551 45.100 -0.124 0.000 0.627 151 G HN 0.566 nan 8.290 nan 0.000 0.522 152 D N -0.992 119.384 120.400 -0.040 0.000 2.336 152 D HA 0.250 4.890 4.640 -0.000 0.000 0.228 152 D C 0.770 177.193 176.300 0.205 0.000 1.120 152 D CA -0.539 53.508 54.000 0.080 0.000 0.839 152 D CB -0.681 40.123 40.800 0.007 0.000 0.932 152 D HN 0.760 nan 8.370 nan 0.000 0.509 153 W N 0.111 121.273 121.300 -0.230 0.000 3.540 153 W HA -0.211 4.449 4.660 -0.000 0.000 0.350 153 W C -0.088 176.266 176.519 -0.276 0.000 1.347 153 W CA 0.704 57.893 57.345 -0.259 0.000 0.688 153 W CB -2.601 26.664 29.460 -0.326 0.000 2.457 153 W HN 0.329 nan 8.180 nan 0.000 1.244 154 T N -2.926 111.445 114.554 -0.305 0.000 2.868 154 T HA 0.852 5.202 4.350 -0.000 0.000 0.306 154 T C -0.658 173.561 174.700 -0.802 0.000 1.224 154 T CA -0.913 60.971 62.100 -0.359 0.000 1.012 154 T CB 2.361 71.121 68.868 -0.181 0.000 1.221 154 T HN 0.010 nan 8.240 nan 0.000 0.499 155 F N 0.459 120.100 119.950 -0.515 0.000 2.640 155 F HA 0.788 5.315 4.527 -0.000 0.000 0.324 155 F C -0.007 175.096 175.800 -1.162 0.000 1.077 155 F CA -0.901 56.621 58.000 -0.797 0.000 0.965 155 F CB 2.393 40.895 39.000 -0.830 0.000 1.351 155 F HN 0.963 nan 8.300 nan 0.000 0.487 156 Q N 0.436 120.028 119.800 -0.346 0.000 2.522 156 Q HA 0.755 5.095 4.340 -0.000 0.000 0.285 156 Q C -2.333 173.785 176.000 0.196 0.000 0.982 156 Q CA -1.027 54.757 55.803 -0.032 0.000 0.805 156 Q CB 2.965 31.693 28.738 -0.016 0.000 1.457 156 Q HN 0.739 nan 8.270 nan 0.000 0.394 157 V N 2.379 122.452 119.914 0.267 0.000 2.823 157 V HA 0.425 4.545 4.120 -0.000 0.000 0.296 157 V C -2.111 174.063 176.094 0.134 0.000 1.250 157 V CA -0.597 61.816 62.300 0.189 0.000 0.939 157 V CB 1.837 33.786 31.823 0.210 0.000 1.062 157 V HN 0.832 nan 8.190 nan 0.000 0.433 158 L N 7.115 128.397 121.223 0.099 0.000 2.360 158 L HA 0.596 4.936 4.340 -0.000 0.000 0.265 158 L C -0.007 176.921 176.870 0.097 0.000 1.066 158 L CA -0.933 53.960 54.840 0.088 0.000 0.929 158 L CB 1.104 43.212 42.059 0.081 0.000 1.306 158 L HN 0.540 nan 8.230 nan 0.000 0.434 159 V N 0.697 120.666 119.914 0.091 0.000 2.415 159 V HA 0.342 4.462 4.120 -0.000 0.000 0.267 159 V C 0.327 176.625 176.094 0.339 0.000 1.042 159 V CA -0.363 62.026 62.300 0.148 0.000 1.000 159 V CB 0.153 32.012 31.823 0.061 0.000 1.015 159 V HN 0.661 nan 8.190 nan 0.000 0.478 160 M N 6.277 126.055 119.600 0.297 0.000 2.318 160 M HA 0.641 5.121 4.480 -0.000 0.000 0.347 160 M C -0.640 175.747 176.300 0.145 0.000 1.175 160 M CA -0.276 55.182 55.300 0.263 0.000 1.075 160 M CB 1.758 34.406 32.600 0.080 0.000 1.614 160 M HN 0.677 nan 8.290 nan 0.000 0.456 161 L N 2.433 123.498 121.223 -0.263 0.000 2.343 161 L HA 0.541 4.881 4.340 -0.000 0.000 0.278 161 L C -0.593 175.901 176.870 -0.627 0.000 0.996 161 L CA -0.235 54.182 54.840 -0.705 0.000 0.831 161 L CB 1.128 42.063 42.059 -1.874 0.000 1.232 161 L HN 0.853 nan 8.230 nan 0.000 0.413 162 E N 5.425 125.396 120.200 -0.380 0.000 2.277 162 E HA 0.604 4.954 4.350 -0.000 0.000 0.274 162 E C -0.762 175.660 176.600 -0.297 0.000 1.022 162 E CA -0.670 55.542 56.400 -0.313 0.000 0.853 162 E CB 1.298 30.891 29.700 -0.179 0.000 1.086 162 E HN 0.721 nan 8.360 nan 0.000 0.397 163 M N 1.230 120.678 119.600 -0.253 0.000 2.196 163 M HA 0.355 4.835 4.480 -0.000 0.000 0.552 163 M C -1.191 175.106 176.300 -0.005 0.000 2.201 163 M CA -0.684 54.535 55.300 -0.135 0.000 0.593 163 M CB -0.268 32.212 32.600 -0.199 0.000 4.174 163 M HN 0.219 nan 8.290 nan 0.000 0.472 164 T N 1.491 116.064 114.554 0.032 0.000 3.008 164 T HA 0.636 4.986 4.350 -0.000 0.000 0.328 164 T C -2.959 171.791 174.700 0.082 0.000 1.020 164 T CA -0.822 61.296 62.100 0.030 0.000 1.043 164 T CB 1.088 69.967 68.868 0.018 0.000 1.010 164 T HN 0.505 nan 8.240 nan 0.000 0.466 165 P HA 0.243 nan 4.420 nan 0.000 0.264 165 P C -0.713 176.680 177.300 0.155 0.000 1.229 165 P CA -0.332 62.893 63.100 0.208 0.000 0.780 165 P CB 0.186 31.998 31.700 0.187 0.000 0.808 166 R N 2.690 123.283 120.500 0.155 0.000 2.533 166 R HA 0.452 4.792 4.340 -0.000 0.000 0.288 166 R C 0.044 176.381 176.300 0.061 0.000 1.039 166 R CA -1.053 55.090 56.100 0.072 0.000 0.909 166 R CB 1.542 31.858 30.300 0.027 0.000 1.195 166 R HN 0.204 nan 8.270 nan 0.000 0.438 167 R N 1.005 121.530 120.500 0.042 0.000 2.740 167 R HA 0.020 4.359 4.340 -0.000 0.000 0.263 167 R C 1.108 177.404 176.300 -0.007 0.000 0.997 167 R CA 1.829 57.937 56.100 0.013 0.000 1.108 167 R CB 0.286 30.584 30.300 -0.004 0.000 0.969 167 R HN 1.077 nan 8.270 nan 0.000 0.431 168 G N 1.079 109.866 108.800 -0.022 0.000 2.279 168 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.223 168 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.223 168 G C -0.502 174.370 174.900 -0.046 0.000 1.015 168 G CA 0.323 45.406 45.100 -0.028 0.000 0.621 168 G HN 0.609 nan 8.290 nan 0.000 0.506 169 E N 0.218 120.374 120.200 -0.073 0.000 2.176 169 E HA 0.675 5.025 4.350 -0.000 0.000 0.267 169 E C -0.714 175.716 176.600 -0.282 0.000 0.893 169 E CA -1.061 55.246 56.400 -0.156 0.000 0.761 169 E CB 2.992 32.589 29.700 -0.172 0.000 1.133 169 E HN 0.317 nan 8.360 nan 0.000 0.409 170 V N 3.147 122.907 119.914 -0.257 0.000 2.588 170 V HA 0.313 4.433 4.120 -0.000 0.000 0.304 170 V C -1.049 174.947 176.094 -0.164 0.000 1.042 170 V CA -1.049 61.130 62.300 -0.201 0.000 0.877 170 V CB 0.391 32.219 31.823 0.008 0.000 0.996 170 V HN 0.605 nan 8.190 nan 0.000 0.425 171 Y N 1.445 121.932 120.300 0.311 0.000 2.301 171 Y HA 0.664 5.214 4.550 -0.000 0.000 0.325 171 Y C 0.754 176.928 175.900 0.457 0.000 1.203 171 Y CA -0.678 57.622 58.100 0.334 0.000 1.255 171 Y CB 1.078 39.635 38.460 0.161 0.000 1.232 171 Y HN 0.507 nan 8.280 nan 0.000 0.501 172 T N 1.864 116.804 114.554 0.644 0.000 2.890 172 T HA 0.187 4.537 4.350 -0.000 0.000 0.295 172 T C -1.079 173.802 174.700 0.301 0.000 0.993 172 T CA -0.622 61.731 62.100 0.421 0.000 0.979 172 T CB 0.725 69.732 68.868 0.231 0.000 0.967 172 T HN 0.866 nan 8.240 nan 0.000 0.441 173 c N 4.890 123.503 118.600 0.022 0.000 2.566 173 c HA 0.386 4.956 4.570 -0.000 0.000 0.393 173 c C 0.503 174.458 174.090 -0.224 0.000 1.309 173 c CA -0.168 55.899 56.329 -0.436 0.000 1.801 173 c CB -1.630 40.496 42.510 -0.639 0.000 2.493 173 c HN 0.996 nan 8.230 nan 0.000 0.575 174 H N 3.550 122.438 119.070 -0.304 0.000 2.489 174 H HA 0.636 5.192 4.556 -0.000 0.000 0.322 174 H C -0.771 174.422 175.328 -0.224 0.000 1.091 174 H CA -0.155 55.722 56.048 -0.286 0.000 1.291 174 H CB 1.007 30.525 29.762 -0.408 0.000 1.436 174 H HN 0.518 nan 8.280 nan 0.000 0.480 175 V N 4.774 124.321 119.914 -0.611 0.000 2.525 175 V HA 0.286 4.406 4.120 -0.000 0.000 0.299 175 V C -0.316 175.539 176.094 -0.398 0.000 1.034 175 V CA -0.884 61.182 62.300 -0.391 0.000 0.863 175 V CB 1.487 33.137 31.823 -0.288 0.000 0.999 175 V HN 0.824 nan 8.190 nan 0.000 0.423 176 E N 3.304 123.378 120.200 -0.211 0.000 2.171 176 E HA 0.614 4.964 4.350 -0.000 0.000 0.271 176 E C -1.231 175.342 176.600 -0.045 0.000 0.916 176 E CA -0.581 55.755 56.400 -0.107 0.000 0.774 176 E CB 1.570 31.271 29.700 0.002 0.000 1.128 176 E HN 0.804 nan 8.360 nan 0.000 0.403 177 H N 3.943 122.929 119.070 -0.140 0.000 3.112 177 H HA 0.124 4.680 4.556 -0.000 0.000 0.347 177 H C -2.274 173.017 175.328 -0.061 0.000 1.188 177 H CA -1.709 54.262 56.048 -0.129 0.000 1.240 177 H CB 2.131 31.784 29.762 -0.182 0.000 1.920 177 H HN 0.309 nan 8.280 nan 0.000 0.535 178 P HA -0.179 nan 4.420 nan 0.000 0.218 178 P C 0.906 178.179 177.300 -0.045 0.000 1.147 178 P CA 1.498 64.440 63.100 -0.263 0.000 0.827 178 P CB 0.010 31.511 31.700 -0.331 0.000 0.778 179 S N -1.539 114.268 115.700 0.178 0.000 2.685 179 S HA 0.243 4.713 4.470 -0.000 0.000 0.240 179 S C 0.341 175.033 174.600 0.153 0.000 0.967 179 S CA -0.440 57.906 58.200 0.243 0.000 1.009 179 S CB -1.075 62.349 63.200 0.373 0.000 0.776 179 S HN 0.031 nan 8.310 nan 0.000 0.467 180 L N 1.005 122.283 121.223 0.092 0.000 2.404 180 L HA 0.486 4.826 4.340 -0.000 0.000 0.272 180 L C 1.010 177.887 176.870 0.012 0.000 0.980 180 L CA -0.629 54.233 54.840 0.037 0.000 0.836 180 L CB 1.869 43.934 42.059 0.010 0.000 1.238 180 L HN 0.026 nan 8.230 nan 0.000 0.408 181 K N 1.135 121.540 120.400 0.009 0.000 2.147 181 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 181 K C -0.072 176.526 176.600 -0.004 0.000 1.049 181 K CA 0.979 57.268 56.287 0.004 0.000 0.936 181 K CB 0.281 32.783 32.500 0.005 0.000 0.722 181 K HN 0.689 nan 8.250 nan 0.000 0.446 182 S N 1.107 116.799 115.700 -0.014 0.000 2.668 182 S HA 0.304 4.774 4.470 -0.000 0.000 0.277 182 S C -2.813 171.755 174.600 -0.054 0.000 1.170 182 S CA -1.604 56.583 58.200 -0.022 0.000 0.994 182 S CB 1.707 64.898 63.200 -0.015 0.000 1.051 182 S HN -0.050 nan 8.310 nan 0.000 0.484 183 P HA 0.001 nan 4.420 nan 0.000 0.261 183 P C -0.768 176.391 177.300 -0.234 0.000 1.140 183 P CA 0.232 63.213 63.100 -0.198 0.000 0.757 183 P CB 0.100 31.706 31.700 -0.157 0.000 0.735 184 I N 3.284 123.684 120.570 -0.283 0.000 2.437 184 I HA 0.457 4.627 4.170 -0.000 0.000 0.298 184 I C 0.614 176.569 176.117 -0.269 0.000 0.984 184 I CA 0.239 61.413 61.300 -0.211 0.000 1.214 184 I CB 1.539 39.454 38.000 -0.143 0.000 1.365 184 I HN 0.396 nan 8.210 nan 0.000 0.469 185 T N 4.107 118.562 114.554 -0.165 0.000 2.933 185 T HA 0.790 5.140 4.350 -0.000 0.000 0.305 185 T C -1.350 173.321 174.700 -0.049 0.000 1.092 185 T CA -0.651 61.371 62.100 -0.129 0.000 1.008 185 T CB 1.327 70.135 68.868 -0.099 0.000 1.102 185 T HN 0.232 nan 8.240 nan 0.000 0.469 186 V N 3.136 123.040 119.914 -0.017 0.000 2.447 186 V HA 0.464 4.584 4.120 -0.000 0.000 0.292 186 V C 0.210 176.384 176.094 0.134 0.000 1.021 186 V CA -1.012 61.317 62.300 0.049 0.000 0.850 186 V CB 0.922 32.774 31.823 0.049 0.000 1.005 186 V HN 1.069 nan 8.190 nan 0.000 0.426 187 E N 2.685 122.983 120.200 0.163 0.000 2.855 187 E HA 0.287 4.637 4.350 -0.000 0.000 0.259 187 E C -0.156 176.672 176.600 0.381 0.000 1.390 187 E CA -0.475 56.085 56.400 0.267 0.000 1.069 187 E CB 1.187 31.001 29.700 0.190 0.000 1.172 187 E HN 0.610 nan 8.360 nan 0.000 0.668 188 W N 0.100 121.532 121.300 0.221 0.000 3.557 188 W HA 0.375 5.035 4.660 -0.000 0.000 0.642 188 W C -0.246 176.355 176.519 0.137 0.000 2.734 188 W CA -0.163 57.315 57.345 0.223 0.000 1.043 188 W CB 0.436 30.114 29.460 0.363 0.000 2.830 188 W HN 0.317 nan 8.180 nan 0.000 0.565 189 R N 0.508 120.644 120.500 -0.607 0.000 2.884 189 R HA 0.448 4.788 4.340 -0.000 0.000 0.185 189 R C -0.216 175.537 176.300 -0.913 0.000 1.467 189 R CA 0.320 55.941 56.100 -0.798 0.000 0.984 189 R CB -0.259 29.494 30.300 -0.911 0.000 1.503 189 R HN 0.560 nan 8.270 nan 0.000 0.553 190 A N 0.000 122.644 122.820 -0.293 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 190 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 190 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486