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 2phu_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APGTAQNTSA NQVIAVEFDT FYAQDSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYTA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.339 176.300 0.065 0.000 2.045 2 D CA 0.000 54.045 54.000 0.075 0.000 0.868 2 D CB 0.000 40.829 40.800 0.048 0.000 0.688 3 S N 0.424 116.176 115.700 0.087 0.000 2.536 3 S HA 0.791 5.255 4.470 -0.009 0.000 0.287 3 S C -1.198 173.470 174.600 0.114 0.000 1.101 3 S CA -0.791 57.457 58.200 0.080 0.000 0.950 3 S CB 2.812 66.040 63.200 0.046 0.000 1.056 3 S HN 0.113 nan 8.310 nan 0.000 0.481 4 L N 1.313 122.614 121.223 0.131 0.000 2.445 4 L HA 0.901 5.236 4.340 -0.009 0.000 0.262 4 L C -0.910 176.028 176.870 0.113 0.000 0.974 4 L CA 0.135 55.080 54.840 0.175 0.000 0.822 4 L CB 2.151 44.380 42.059 0.283 0.000 1.339 4 L HN 0.997 nan 8.230 nan 0.000 0.409 5 S N 3.361 119.109 115.700 0.080 0.000 2.533 5 S HA 0.897 5.362 4.470 -0.009 0.000 0.271 5 S C -1.577 172.994 174.600 -0.050 0.000 1.143 5 S CA -0.401 57.752 58.200 -0.078 0.000 0.891 5 S CB 0.859 64.007 63.200 -0.088 0.000 1.105 5 S HN 0.782 nan 8.310 nan 0.000 0.468 6 F N 0.416 120.242 119.950 -0.208 0.000 2.678 6 F HA 0.902 5.424 4.527 -0.009 0.000 0.308 6 F C -0.349 175.241 175.800 -0.350 0.000 1.118 6 F CA -0.658 57.127 58.000 -0.358 0.000 0.959 6 F CB 1.041 39.646 39.000 -0.660 0.000 1.305 6 F HN 0.762 nan 8.300 nan 0.000 0.443 7 G N 1.137 109.864 108.800 -0.121 0.000 2.740 7 G HA2 0.600 4.555 3.960 -0.009 0.000 0.296 7 G HA3 0.600 4.555 3.960 -0.009 0.000 0.296 7 G C -2.410 172.377 174.900 -0.189 0.000 1.439 7 G CA -0.700 44.342 45.100 -0.097 0.000 1.066 7 G HN 0.513 nan 8.290 nan 0.000 0.527 8 F N 2.884 122.801 119.950 -0.056 0.000 2.307 8 F HA 0.362 4.884 4.527 -0.008 0.000 0.369 8 F C -1.586 174.068 175.800 -0.244 0.000 1.076 8 F CA -2.206 55.647 58.000 -0.246 0.000 1.149 8 F CB 2.506 41.111 39.000 -0.658 0.000 1.410 8 F HN 0.288 nan 8.300 nan 0.000 0.481 9 P HA -0.094 nan 4.420 nan 0.000 0.216 9 P C 0.413 177.711 177.300 -0.002 0.000 1.150 9 P CA 1.508 64.617 63.100 0.015 0.000 0.837 9 P CB 0.221 31.927 31.700 0.009 0.000 0.786 10 T N -5.354 109.164 114.554 -0.060 0.000 2.696 10 T HA 0.547 4.892 4.350 -0.009 0.000 0.291 10 T C -1.174 173.428 174.700 -0.163 0.000 1.095 10 T CA -0.711 61.375 62.100 -0.023 0.000 1.026 10 T CB 0.877 69.792 68.868 0.078 0.000 1.390 10 T HN -0.304 nan 8.240 nan 0.000 0.513 11 F N 1.475 121.547 119.950 0.203 0.000 2.564 11 F HA 0.479 4.999 4.527 -0.010 0.000 0.361 11 F C -2.590 173.317 175.800 0.178 0.000 1.161 11 F CA -2.130 56.001 58.000 0.218 0.000 1.198 11 F CB 1.194 40.281 39.000 0.145 0.000 1.424 11 F HN 0.289 nan 8.300 nan 0.000 0.517 12 P HA 0.026 nan 4.420 nan 0.000 0.270 12 P C 0.834 178.269 177.300 0.225 0.000 1.223 12 P CA 0.215 63.441 63.100 0.211 0.000 0.785 12 P CB 0.834 32.631 31.700 0.162 0.000 0.923 13 S N -0.061 115.731 115.700 0.153 0.000 2.447 13 S HA -0.138 4.327 4.470 -0.009 0.000 0.233 13 S C 0.715 175.391 174.600 0.126 0.000 1.006 13 S CA 0.864 59.136 58.200 0.120 0.000 0.957 13 S CB -0.920 62.319 63.200 0.065 0.000 0.773 13 S HN 0.583 nan 8.310 nan 0.000 0.507 14 D N 2.062 122.541 120.400 0.131 0.000 2.558 14 D HA 0.180 4.815 4.640 -0.009 0.000 0.221 14 D C -0.295 176.108 176.300 0.172 0.000 1.143 14 D CA -0.309 53.765 54.000 0.123 0.000 1.010 14 D CB -0.070 40.784 40.800 0.090 0.000 1.068 14 D HN 0.142 nan 8.370 nan 0.000 0.511 15 Q N 1.249 121.187 119.800 0.230 0.000 2.259 15 Q HA 0.238 4.573 4.340 -0.009 0.000 0.249 15 Q C 0.699 176.823 176.000 0.207 0.000 0.914 15 Q CA -0.397 55.579 55.803 0.289 0.000 0.904 15 Q CB 2.294 31.294 28.738 0.436 0.000 1.213 15 Q HN 0.288 nan 8.270 nan 0.000 0.428 16 K N 0.861 121.354 120.400 0.154 0.000 2.424 16 K HA 0.176 4.490 4.320 -0.009 0.000 0.198 16 K C 0.318 176.914 176.600 -0.007 0.000 1.190 16 K CA 0.253 56.581 56.287 0.069 0.000 0.935 16 K CB 0.709 33.233 32.500 0.041 0.000 1.087 16 K HN 0.405 nan 8.250 nan 0.000 0.524 17 N N 1.005 119.692 118.700 -0.021 0.000 2.273 17 N HA 0.168 4.903 4.740 -0.009 0.000 0.231 17 N C -0.291 175.046 175.510 -0.288 0.000 1.134 17 N CA 0.090 52.994 53.050 -0.244 0.000 0.856 17 N CB 1.021 39.262 38.487 -0.410 0.000 1.068 17 N HN 0.064 nan 8.380 nan 0.000 0.510 18 L N 1.072 122.197 121.223 -0.162 0.000 2.329 18 L HA 0.542 4.877 4.340 -0.009 0.000 0.279 18 L C -0.047 176.541 176.870 -0.470 0.000 1.014 18 L CA -0.656 53.981 54.840 -0.339 0.000 0.814 18 L CB 2.183 43.922 42.059 -0.535 0.000 1.257 18 L HN -0.172 nan 8.230 nan 0.000 0.424 19 I N 3.007 123.330 120.570 -0.412 0.000 2.307 19 I HA 0.246 4.411 4.170 -0.009 0.000 0.289 19 I C -0.727 175.187 176.117 -0.338 0.000 1.021 19 I CA -0.228 60.908 61.300 -0.272 0.000 1.224 19 I CB 0.693 38.600 38.000 -0.155 0.000 1.376 19 I HN 0.323 nan 8.210 nan 0.000 0.470 20 F N 5.221 125.157 119.950 -0.022 0.000 2.410 20 F HA 0.430 4.951 4.527 -0.009 0.000 0.349 20 F C 0.451 176.234 175.800 -0.028 0.000 1.117 20 F CA -0.326 57.657 58.000 -0.029 0.000 1.104 20 F CB 0.965 39.945 39.000 -0.033 0.000 1.122 20 F HN 0.385 nan 8.300 nan 0.000 0.483 21 Q N 1.518 121.399 119.800 0.135 0.000 2.394 21 Q HA 0.631 4.966 4.340 -0.009 0.000 0.273 21 Q C 0.432 176.459 176.000 0.044 0.000 1.089 21 Q CA -0.622 55.219 55.803 0.063 0.000 0.812 21 Q CB 2.570 31.321 28.738 0.022 0.000 1.353 21 Q HN 0.889 nan 8.270 nan 0.000 0.438 22 G N 2.051 110.860 108.800 0.016 0.000 2.550 22 G HA2 -0.294 3.660 3.960 -0.009 0.000 0.277 22 G HA3 -0.294 3.660 3.960 -0.009 0.000 0.277 22 G C -0.154 174.746 174.900 0.000 0.000 1.190 22 G CA 0.289 45.386 45.100 -0.004 0.000 0.971 22 G HN 0.749 nan 8.290 nan 0.000 0.559 23 D N 1.915 122.309 120.400 -0.010 0.000 2.328 23 D HA 0.425 5.059 4.640 -0.009 0.000 0.221 23 D C 1.412 177.703 176.300 -0.015 0.000 1.072 23 D CA 0.819 54.808 54.000 -0.018 0.000 0.850 23 D CB -0.066 40.720 40.800 -0.022 0.000 0.922 23 D HN 0.866 nan 8.370 nan 0.000 0.516 24 A N 1.557 124.391 122.820 0.023 0.000 2.511 24 A HA 0.281 4.596 4.320 -0.009 0.000 0.242 24 A C 0.499 178.063 177.584 -0.033 0.000 1.069 24 A CA 0.268 52.339 52.037 0.056 0.000 0.763 24 A CB 0.123 19.225 19.000 0.170 0.000 1.001 24 A HN 0.253 nan 8.150 nan 0.000 0.498 25 Q N 1.379 121.117 119.800 -0.103 0.000 2.578 25 Q HA 0.555 4.890 4.340 -0.009 0.000 0.284 25 Q C -1.502 174.390 176.000 -0.181 0.000 0.960 25 Q CA -1.062 54.551 55.803 -0.315 0.000 0.809 25 Q CB 0.763 29.343 28.738 -0.263 0.000 1.462 25 Q HN 0.425 nan 8.270 nan 0.000 0.392 26 I N 1.541 121.984 120.570 -0.213 0.000 2.474 26 I HA 0.402 4.567 4.170 -0.009 0.000 0.287 26 I C -0.317 175.781 176.117 -0.032 0.000 1.048 26 I CA 0.018 61.285 61.300 -0.054 0.000 1.383 26 I CB 0.534 38.547 38.000 0.023 0.000 1.412 26 I HN 0.641 nan 8.210 nan 0.000 0.531 27 K N 4.931 125.338 120.400 0.011 0.000 2.565 27 K HA 0.270 4.585 4.320 -0.009 0.000 0.251 27 K C -0.572 176.058 176.600 0.051 0.000 0.956 27 K CA -0.707 55.592 56.287 0.020 0.000 0.809 27 K CB 1.606 34.109 32.500 0.004 0.000 1.267 27 K HN 0.574 nan 8.250 nan 0.000 0.438 28 N N 3.233 121.966 118.700 0.055 0.000 2.714 28 N HA -0.221 4.513 4.740 -0.009 0.000 0.253 28 N C -0.786 174.785 175.510 0.101 0.000 1.024 28 N CA 0.193 53.284 53.050 0.068 0.000 0.726 28 N CB -0.765 37.757 38.487 0.058 0.000 0.908 28 N HN 0.803 nan 8.380 nan 0.000 0.542 29 N N -3.016 115.759 118.700 0.125 0.000 2.693 29 N HA -0.241 4.493 4.740 -0.009 0.000 0.249 29 N C -0.281 175.384 175.510 0.258 0.000 1.119 29 N CA 1.563 54.722 53.050 0.182 0.000 0.717 29 N CB -1.029 37.545 38.487 0.146 0.000 1.071 29 N HN 0.725 nan 8.380 nan 0.000 0.555 30 A N -1.039 121.910 122.820 0.214 0.000 2.566 30 A HA 0.740 5.054 4.320 -0.009 0.000 0.292 30 A C -0.358 177.252 177.584 0.042 0.000 1.112 30 A CA -0.524 51.639 52.037 0.211 0.000 0.707 30 A CB 1.842 20.931 19.000 0.149 0.000 1.302 30 A HN -0.024 nan 8.150 nan 0.000 0.409 31 V N 2.329 122.148 119.914 -0.159 0.000 2.350 31 V HA 0.297 4.412 4.120 -0.009 0.000 0.276 31 V C -0.560 175.461 176.094 -0.122 0.000 1.028 31 V CA -0.471 61.678 62.300 -0.252 0.000 0.860 31 V CB 1.193 32.657 31.823 -0.599 0.000 0.990 31 V HN 0.766 nan 8.190 nan 0.000 0.453 32 Q N 4.928 124.695 119.800 -0.055 0.000 2.441 32 Q HA 0.370 4.705 4.340 -0.009 0.000 0.234 32 Q C 0.882 176.877 176.000 -0.008 0.000 1.078 32 Q CA -0.138 55.659 55.803 -0.010 0.000 0.907 32 Q CB 1.504 30.243 28.738 0.001 0.000 1.269 32 Q HN 0.699 nan 8.270 nan 0.000 0.502 33 L N 0.858 122.080 121.223 -0.001 0.000 2.083 33 L HA -0.116 4.219 4.340 -0.009 0.000 0.209 33 L C 1.159 178.031 176.870 0.004 0.000 1.083 33 L CA 1.196 56.030 54.840 -0.011 0.000 0.752 33 L CB -0.223 41.809 42.059 -0.044 0.000 0.899 33 L HN 0.467 nan 8.230 nan 0.000 0.433 34 T N -2.627 111.963 114.554 0.060 0.000 2.925 34 T HA 0.271 4.616 4.350 -0.009 0.000 0.285 34 T C -0.242 174.488 174.700 0.050 0.000 1.021 34 T CA -0.934 61.205 62.100 0.065 0.000 1.042 34 T CB 2.260 71.231 68.868 0.171 0.000 1.037 34 T HN -0.026 nan 8.240 nan 0.000 0.481 35 K N 1.390 121.801 120.400 0.019 0.000 2.436 35 K HA 0.281 4.595 4.320 -0.009 0.000 0.275 35 K C -0.101 176.499 176.600 0.000 0.000 0.999 35 K CA -0.111 56.175 56.287 -0.003 0.000 0.980 35 K CB 0.104 32.590 32.500 -0.023 0.000 0.919 35 K HN 0.938 nan 8.250 nan 0.000 0.484 36 T N 0.402 114.950 114.554 -0.010 0.000 2.906 36 T HA 0.277 4.622 4.350 -0.009 0.000 0.295 36 T C -0.492 174.193 174.700 -0.026 0.000 1.061 36 T CA -1.061 61.032 62.100 -0.011 0.000 1.000 36 T CB 1.407 70.279 68.868 0.007 0.000 1.103 36 T HN 0.677 nan 8.240 nan 0.000 0.486 37 D N 1.311 121.692 120.400 -0.032 0.000 2.376 37 D HA 0.467 5.102 4.640 -0.009 0.000 0.268 37 D C 2.031 178.319 176.300 -0.021 0.000 1.252 37 D CA 0.029 54.009 54.000 -0.033 0.000 1.041 37 D CB -0.378 40.399 40.800 -0.040 0.000 1.109 37 D HN 0.682 nan 8.370 nan 0.000 0.552 38 S N -0.315 115.373 115.700 -0.019 0.000 2.348 38 S HA -0.200 4.265 4.470 -0.009 0.000 0.221 38 S C 1.467 176.063 174.600 -0.006 0.000 1.033 38 S CA 1.496 59.689 58.200 -0.013 0.000 1.010 38 S CB -1.137 62.055 63.200 -0.013 0.000 0.891 38 S HN 0.668 nan 8.310 nan 0.000 0.442 39 N N 1.016 119.713 118.700 -0.004 0.000 2.551 39 N HA 0.172 4.907 4.740 -0.009 0.000 0.199 39 N C 1.031 176.545 175.510 0.007 0.000 1.277 39 N CA 1.009 54.061 53.050 0.002 0.000 0.870 39 N CB -0.459 38.030 38.487 0.003 0.000 1.028 39 N HN 0.808 nan 8.380 nan 0.000 0.452 40 G N -0.013 108.790 108.800 0.005 0.000 2.148 40 G HA2 -0.294 3.661 3.960 -0.009 0.000 0.254 40 G HA3 -0.294 3.661 3.960 -0.009 0.000 0.254 40 G C -0.404 174.508 174.900 0.019 0.000 0.981 40 G CA -0.011 45.096 45.100 0.012 0.000 0.670 40 G HN 0.520 nan 8.290 nan 0.000 0.528 41 N N 1.541 120.249 118.700 0.015 0.000 2.509 41 N HA 0.563 5.298 4.740 -0.009 0.000 0.287 41 N C -2.001 173.521 175.510 0.021 0.000 1.121 41 N CA -1.374 51.693 53.050 0.029 0.000 0.977 41 N CB 1.558 40.064 38.487 0.031 0.000 1.167 41 N HN 0.131 nan 8.380 nan 0.000 0.476 42 P HA 0.030 nan 4.420 nan 0.000 0.269 42 P C -0.764 176.478 177.300 -0.096 0.000 1.209 42 P CA -0.217 62.929 63.100 0.078 0.000 0.776 42 P CB 0.782 32.613 31.700 0.219 0.000 0.876 43 V N -1.038 118.778 119.914 -0.162 0.000 3.074 43 V HA 0.873 4.988 4.120 -0.009 0.000 0.314 43 V C -0.110 175.795 176.094 -0.314 0.000 1.117 43 V CA -1.367 60.705 62.300 -0.381 0.000 1.014 43 V CB 1.285 32.983 31.823 -0.209 0.000 1.057 43 V HN 0.713 nan 8.190 nan 0.000 0.438 44 A N 1.177 123.761 122.820 -0.392 0.000 2.296 44 A HA 0.655 4.970 4.320 -0.009 0.000 0.264 44 A C 0.831 178.382 177.584 -0.054 0.000 1.097 44 A CA 0.307 52.275 52.037 -0.116 0.000 0.811 44 A CB -0.113 18.843 19.000 -0.073 0.000 1.072 44 A HN 2.212 nan 8.150 nan 0.000 0.495 45 S N -0.758 114.938 115.700 -0.007 0.000 3.436 45 S HA -0.108 4.357 4.470 -0.009 0.000 0.393 45 S C -0.049 174.540 174.600 -0.018 0.000 0.914 45 S CA 1.122 59.314 58.200 -0.013 0.000 1.317 45 S CB -1.620 61.567 63.200 -0.022 0.000 0.920 45 S HN 1.631 nan 8.310 nan 0.000 0.564 46 T N 0.803 115.352 114.554 -0.008 0.000 2.952 46 T HA 0.626 4.971 4.350 -0.009 0.000 0.305 46 T C -0.711 173.973 174.700 -0.026 0.000 1.064 46 T CA -0.442 61.649 62.100 -0.015 0.000 1.008 46 T CB 1.420 70.285 68.868 -0.005 0.000 1.078 46 T HN 0.274 nan 8.240 nan 0.000 0.459 47 V N 2.991 122.881 119.914 -0.040 0.000 2.876 47 V HA 0.987 5.102 4.120 -0.009 0.000 0.312 47 V C 0.490 176.550 176.094 -0.057 0.000 1.085 47 V CA -0.485 61.776 62.300 -0.065 0.000 0.945 47 V CB 2.029 33.811 31.823 -0.069 0.000 1.017 47 V HN 1.210 nan 8.190 nan 0.000 0.428 48 G N 3.073 111.829 108.800 -0.073 0.000 2.742 48 G HA2 0.787 4.741 3.960 -0.009 0.000 0.296 48 G HA3 0.787 4.741 3.960 -0.009 0.000 0.296 48 G C -1.599 173.275 174.900 -0.043 0.000 1.436 48 G CA -0.799 44.278 45.100 -0.039 0.000 0.928 48 G HN 0.609 nan 8.290 nan 0.000 0.520 49 R N -0.206 120.295 120.500 0.000 0.000 2.710 49 R HA 0.686 5.021 4.340 -0.009 0.000 0.270 49 R C -0.959 175.364 176.300 0.037 0.000 1.021 49 R CA -0.955 55.161 56.100 0.028 0.000 0.889 49 R CB 2.462 32.781 30.300 0.032 0.000 1.243 49 R HN 0.756 nan 8.270 nan 0.000 0.464 50 I N -1.251 119.329 120.570 0.018 0.000 2.769 50 I HA 0.667 4.831 4.170 -0.009 0.000 0.298 50 I C -1.535 174.536 176.117 -0.076 0.000 1.128 50 I CA -1.317 59.915 61.300 -0.114 0.000 1.031 50 I CB 2.024 39.881 38.000 -0.239 0.000 1.235 50 I HN 0.265 nan 8.210 nan 0.000 0.423 51 L N 4.390 125.548 121.223 -0.108 0.000 2.409 51 L HA 0.512 4.847 4.340 -0.009 0.000 0.262 51 L C -0.703 176.186 176.870 0.032 0.000 0.992 51 L CA -0.326 54.483 54.840 -0.052 0.000 0.817 51 L CB 1.804 43.799 42.059 -0.107 0.000 1.350 51 L HN 0.550 nan 8.230 nan 0.000 0.411 52 F N 0.678 120.629 119.950 0.002 0.000 2.429 52 F HA 0.238 4.760 4.527 -0.009 0.000 0.348 52 F C 1.640 177.360 175.800 -0.133 0.000 1.109 52 F CA 0.446 58.376 58.000 -0.117 0.000 1.232 52 F CB 1.479 40.280 39.000 -0.332 0.000 1.157 52 F HN 0.721 nan 8.300 nan 0.000 0.564 53 S N 4.233 119.475 115.700 -0.764 0.000 2.368 53 S HA 0.015 4.480 4.470 -0.009 0.000 0.225 53 S C 1.051 175.434 174.600 -0.362 0.000 1.030 53 S CA 0.394 58.294 58.200 -0.500 0.000 0.999 53 S CB -0.819 62.087 63.200 -0.490 0.000 0.844 53 S HN 0.829 nan 8.310 nan 0.000 0.459 54 A N 2.042 124.587 122.820 -0.457 0.000 2.477 54 A HA 0.357 4.672 4.320 -0.009 0.000 0.246 54 A C 0.233 177.900 177.584 0.138 0.000 1.078 54 A CA -0.417 51.596 52.037 -0.040 0.000 0.770 54 A CB 0.021 19.132 19.000 0.185 0.000 1.011 54 A HN 0.620 nan 8.150 nan 0.000 0.494 55 Q N 0.829 120.715 119.800 0.143 0.000 2.293 55 Q HA 0.411 4.746 4.340 -0.009 0.000 0.251 55 Q C -0.731 175.516 176.000 0.413 0.000 0.930 55 Q CA -0.408 55.540 55.803 0.241 0.000 0.893 55 Q CB 1.513 30.376 28.738 0.210 0.000 1.215 55 Q HN 0.522 nan 8.270 nan 0.000 0.425 56 V N 2.196 122.300 119.914 0.316 0.000 2.407 56 V HA 0.070 4.185 4.120 -0.009 0.000 0.278 56 V C -0.174 175.988 176.094 0.112 0.000 1.037 56 V CA -0.436 62.014 62.300 0.250 0.000 0.900 56 V CB 0.983 32.906 31.823 0.167 0.000 0.983 56 V HN 0.740 nan 8.190 nan 0.000 0.459 57 H N 4.304 123.198 119.070 -0.292 0.000 3.008 57 H HA 0.152 4.704 4.556 -0.007 0.000 0.268 57 H C 0.820 175.948 175.328 -0.332 0.000 1.323 57 H CA -0.698 54.835 56.048 -0.860 0.000 1.401 57 H CB 0.915 29.976 29.762 -1.169 0.000 1.556 57 H HN 0.630 nan 8.280 nan 0.000 0.502 58 L N 6.983 128.177 121.223 -0.048 0.000 2.109 58 L HA 0.013 4.347 4.340 -0.009 0.000 0.207 58 L C -0.075 176.931 176.870 0.225 0.000 1.086 58 L CA 0.943 55.872 54.840 0.147 0.000 0.760 58 L CB 0.032 42.242 42.059 0.251 0.000 0.910 58 L HN 0.620 nan 8.230 nan 0.000 0.437 59 W N -1.160 120.045 121.300 -0.157 0.000 3.248 59 W HA 0.481 5.138 4.660 -0.005 0.000 0.311 59 W C -1.209 175.164 176.519 -0.243 0.000 1.258 59 W CA -1.034 56.207 57.345 -0.174 0.000 1.191 59 W CB 0.494 29.930 29.460 -0.040 0.000 1.389 59 W HN -0.051 nan 8.180 nan 0.000 0.561 60 E N 2.462 122.599 120.200 -0.105 0.000 2.216 60 E HA 0.172 4.517 4.350 -0.009 0.000 0.260 60 E C 0.590 177.233 176.600 0.072 0.000 0.880 60 E CA -0.324 55.980 56.400 -0.159 0.000 0.765 60 E CB 2.490 32.042 29.700 -0.247 0.000 1.174 60 E HN 0.546 nan 8.360 nan 0.000 0.417 61 K N 2.182 122.611 120.400 0.048 0.000 2.026 61 K HA -0.156 4.159 4.320 -0.009 0.000 0.208 61 K C 1.837 178.510 176.600 0.122 0.000 1.048 61 K CA 2.008 58.412 56.287 0.195 0.000 0.929 61 K CB -0.032 32.570 32.500 0.170 0.000 0.713 61 K HN 0.519 nan 8.250 nan 0.000 0.439 62 S N 0.186 115.931 115.700 0.075 0.000 2.387 62 S HA -0.189 4.276 4.470 -0.009 0.000 0.230 62 S C 1.930 176.565 174.600 0.059 0.000 1.035 62 S CA 1.844 60.083 58.200 0.064 0.000 1.014 62 S CB -0.521 62.713 63.200 0.058 0.000 0.836 62 S HN 0.461 nan 8.310 nan 0.000 0.466 63 S N -0.391 115.341 115.700 0.054 0.000 2.524 63 S HA 0.360 4.825 4.470 -0.009 0.000 0.215 63 S C 0.835 175.465 174.600 0.051 0.000 0.986 63 S CA 0.557 58.782 58.200 0.042 0.000 0.911 63 S CB -0.070 63.144 63.200 0.023 0.000 0.805 63 S HN 1.038 nan 8.310 nan 0.000 0.501 64 S N 0.712 116.462 115.700 0.084 0.000 3.635 64 S HA -0.178 4.287 4.470 -0.009 0.000 0.328 64 S C 0.009 174.658 174.600 0.082 0.000 1.135 64 S CA 0.301 58.560 58.200 0.098 0.000 0.942 64 S CB -1.569 61.670 63.200 0.064 0.000 0.930 64 S HN 0.794 nan 8.310 nan 0.000 0.512 65 R N 0.048 120.594 120.500 0.076 0.000 2.598 65 R HA 0.738 5.072 4.340 -0.009 0.000 0.279 65 R C -0.465 175.895 176.300 0.100 0.000 0.984 65 R CA -0.627 55.503 56.100 0.049 0.000 0.999 65 R CB 1.722 32.017 30.300 -0.008 0.000 1.114 65 R HN 0.163 nan 8.270 nan 0.000 0.493 66 V N 1.261 121.233 119.914 0.098 0.000 2.789 66 V HA 0.496 4.611 4.120 -0.009 0.000 0.311 66 V C -0.245 175.939 176.094 0.150 0.000 1.073 66 V CA -1.064 61.340 62.300 0.173 0.000 0.921 66 V CB 1.906 33.840 31.823 0.185 0.000 1.009 66 V HN 0.947 nan 8.190 nan 0.000 0.426 67 A N 3.518 126.463 122.820 0.208 0.000 2.340 67 A HA 0.568 4.883 4.320 -0.009 0.000 0.268 67 A C 0.205 177.964 177.584 0.291 0.000 1.100 67 A CA -0.399 51.761 52.037 0.207 0.000 0.803 67 A CB 0.203 19.337 19.000 0.224 0.000 1.043 67 A HN 0.948 nan 8.150 nan 0.000 0.488 68 N N 1.037 119.827 118.700 0.151 0.000 2.421 68 N HA 0.606 5.340 4.740 -0.009 0.000 0.285 68 N C -1.094 174.484 175.510 0.113 0.000 1.027 68 N CA -0.218 52.859 53.050 0.046 0.000 0.918 68 N CB 1.230 39.675 38.487 -0.070 0.000 1.152 68 N HN 0.525 nan 8.380 nan 0.000 0.485 69 F N -0.571 119.428 119.950 0.082 0.000 2.629 69 F HA 0.578 5.100 4.527 -0.008 0.000 0.316 69 F C -0.910 174.813 175.800 -0.129 0.000 1.081 69 F CA -1.077 56.861 58.000 -0.103 0.000 0.954 69 F CB 1.597 40.563 39.000 -0.057 0.000 1.337 69 F HN 0.543 nan 8.300 nan 0.000 0.474 70 Q N 1.765 121.543 119.800 -0.036 0.000 2.268 70 Q HA 0.527 4.862 4.340 -0.009 0.000 0.266 70 Q C -2.005 173.940 176.000 -0.093 0.000 1.006 70 Q CA -0.538 55.244 55.803 -0.035 0.000 0.824 70 Q CB 2.188 30.861 28.738 -0.107 0.000 1.306 70 Q HN 0.973 nan 8.270 nan 0.000 0.424 71 S N 3.296 119.069 115.700 0.120 0.000 2.519 71 S HA 0.408 4.873 4.470 -0.009 0.000 0.309 71 S C -1.453 173.289 174.600 0.238 0.000 1.100 71 S CA -0.427 57.922 58.200 0.248 0.000 1.059 71 S CB 1.527 64.826 63.200 0.165 0.000 1.008 71 S HN 0.681 nan 8.310 nan 0.000 0.478 72 Q N 4.135 124.134 119.800 0.332 0.000 2.340 72 Q HA 0.722 5.056 4.340 -0.009 0.000 0.268 72 Q C -1.428 174.859 176.000 0.478 0.000 1.031 72 Q CA -0.781 55.142 55.803 0.201 0.000 0.804 72 Q CB 1.040 29.835 28.738 0.096 0.000 1.286 72 Q HN 0.710 nan 8.270 nan 0.000 0.448 73 F N -0.197 119.916 119.950 0.272 0.000 2.773 73 F HA 0.755 5.276 4.527 -0.009 0.000 0.314 73 F C -1.536 174.369 175.800 0.175 0.000 1.160 73 F CA -0.888 57.288 58.000 0.293 0.000 0.920 73 F CB 1.076 40.286 39.000 0.350 0.000 1.323 73 F HN 0.424 nan 8.300 nan 0.000 0.457 74 S N 1.031 116.965 115.700 0.390 0.000 2.549 74 S HA 0.918 5.382 4.470 -0.009 0.000 0.280 74 S C -1.350 173.435 174.600 0.308 0.000 1.109 74 S CA -0.615 57.699 58.200 0.189 0.000 0.905 74 S CB 2.141 65.386 63.200 0.075 0.000 1.081 74 S HN 1.550 nan 8.310 nan 0.000 0.477 75 F N -0.811 119.195 119.950 0.093 0.000 2.685 75 F HA 0.914 5.436 4.527 -0.009 0.000 0.315 75 F C -0.861 174.992 175.800 0.088 0.000 1.126 75 F CA -0.711 57.330 58.000 0.069 0.000 0.950 75 F CB 1.253 40.271 39.000 0.030 0.000 1.360 75 F HN 0.865 nan 8.300 nan 0.000 0.469 76 S N 1.274 117.122 115.700 0.246 0.000 2.549 76 S HA 0.851 5.315 4.470 -0.009 0.000 0.280 76 S C -1.637 173.121 174.600 0.263 0.000 1.109 76 S CA -0.862 57.432 58.200 0.157 0.000 0.905 76 S CB 1.790 65.047 63.200 0.096 0.000 1.081 76 S HN 0.877 nan 8.310 nan 0.000 0.477 77 L N 1.285 122.638 121.223 0.217 0.000 2.346 77 L HA 0.892 5.227 4.340 -0.009 0.000 0.276 77 L C 0.060 176.965 176.870 0.059 0.000 1.006 77 L CA -0.762 54.156 54.840 0.130 0.000 0.817 77 L CB 1.802 43.972 42.059 0.184 0.000 1.272 77 L HN 0.985 nan 8.230 nan 0.000 0.421 78 K N 1.071 121.480 120.400 0.015 0.000 2.468 78 K HA 0.807 5.122 4.320 -0.009 0.000 0.252 78 K C -0.976 175.631 176.600 0.011 0.000 0.932 78 K CA -0.634 55.665 56.287 0.019 0.000 0.794 78 K CB 2.185 34.703 32.500 0.031 0.000 1.241 78 K HN 0.545 nan 8.250 nan 0.000 0.428 79 S N 2.279 117.985 115.700 0.010 0.000 2.562 79 S HA 0.588 5.052 4.470 -0.009 0.000 0.274 79 S C -2.304 172.296 174.600 0.001 0.000 1.160 79 S CA -0.736 57.468 58.200 0.007 0.000 0.933 79 S CB 1.920 65.093 63.200 -0.045 0.000 1.100 79 S HN 0.413 nan 8.310 nan 0.000 0.468 80 P HA 0.090 nan 4.420 nan 0.000 0.218 80 P C 0.733 178.025 177.300 -0.014 0.000 1.149 80 P CA 1.221 64.336 63.100 0.025 0.000 0.817 80 P CB -0.059 31.685 31.700 0.074 0.000 0.785 81 L N -1.110 120.071 121.223 -0.070 0.000 2.469 81 L HA 0.537 4.872 4.340 -0.009 0.000 0.253 81 L C 1.701 178.529 176.870 -0.069 0.000 1.143 81 L CA 0.199 54.981 54.840 -0.096 0.000 0.804 81 L CB -0.544 41.390 42.059 -0.209 0.000 1.214 81 L HN -0.135 nan 8.230 nan 0.000 0.476 82 S N -1.611 114.059 115.700 -0.051 0.000 2.540 82 S HA 0.114 4.579 4.470 -0.009 0.000 0.218 82 S C 0.877 175.472 174.600 -0.008 0.000 0.977 82 S CA 0.526 58.710 58.200 -0.026 0.000 0.918 82 S CB -0.490 62.701 63.200 -0.015 0.000 0.806 82 S HN 0.837 nan 8.310 nan 0.000 0.496 83 N N 1.660 120.348 118.700 -0.019 0.000 2.538 83 N HA 0.251 4.986 4.740 -0.009 0.000 0.291 83 N C 0.270 175.802 175.510 0.037 0.000 1.323 83 N CA -0.461 52.615 53.050 0.043 0.000 0.934 83 N CB 0.891 39.417 38.487 0.065 0.000 1.255 83 N HN 0.297 nan 8.380 nan 0.000 0.509 84 G N 0.638 109.440 108.800 0.003 0.000 2.391 84 G HA2 0.374 4.328 3.960 -0.009 0.000 0.234 84 G HA3 0.374 4.328 3.960 -0.009 0.000 0.234 84 G C -0.251 174.701 174.900 0.086 0.000 1.284 84 G CA -0.099 44.991 45.100 -0.016 0.000 0.873 84 G HN 0.305 nan 8.290 nan 0.000 0.549 85 A N 1.572 124.414 122.820 0.037 0.000 2.566 85 A HA 0.715 5.030 4.320 -0.009 0.000 0.292 85 A C 0.248 177.964 177.584 0.220 0.000 1.112 85 A CA -0.598 51.499 52.037 0.099 0.000 0.707 85 A CB 1.512 20.367 19.000 -0.241 0.000 1.302 85 A HN 0.526 nan 8.150 nan 0.000 0.409 86 D N -0.364 120.208 120.400 0.286 0.000 2.449 86 D HA 0.396 5.030 4.640 -0.009 0.000 0.210 86 D C 0.668 177.163 176.300 0.325 0.000 1.094 86 D CA 1.464 55.612 54.000 0.247 0.000 0.846 86 D CB 1.238 42.128 40.800 0.150 0.000 1.003 86 D HN 1.209 nan 8.370 nan 0.000 0.504 87 G N 1.119 110.175 108.800 0.428 0.000 2.339 87 G HA2 0.077 4.032 3.960 -0.009 0.000 0.381 87 G HA3 0.077 4.032 3.960 -0.009 0.000 0.381 87 G C -1.768 173.212 174.900 0.133 0.000 1.400 87 G CA -0.791 44.526 45.100 0.362 0.000 1.002 87 G HN 0.094 nan 8.290 nan 0.000 0.633 88 I N 0.116 120.767 120.570 0.134 0.000 2.740 88 I HA 0.868 5.033 4.170 -0.009 0.000 0.303 88 I C -0.068 176.086 176.117 0.062 0.000 1.044 88 I CA -0.925 60.352 61.300 -0.039 0.000 1.064 88 I CB 1.941 39.782 38.000 -0.265 0.000 1.249 88 I HN 1.605 nan 8.210 nan 0.000 0.433 89 A N 5.579 128.428 122.820 0.049 0.000 2.520 89 A HA 0.568 4.882 4.320 -0.009 0.000 0.298 89 A C -1.663 175.970 177.584 0.082 0.000 1.051 89 A CA -0.421 51.688 52.037 0.120 0.000 0.690 89 A CB 1.160 20.172 19.000 0.020 0.000 1.281 89 A HN 0.624 nan 8.150 nan 0.000 0.402 90 F N 3.616 123.511 119.950 -0.092 0.000 2.404 90 F HA 0.739 5.260 4.527 -0.010 0.000 0.345 90 F C -0.776 174.939 175.800 -0.141 0.000 1.110 90 F CA -1.295 56.398 58.000 -0.513 0.000 1.130 90 F CB 0.551 39.292 39.000 -0.430 0.000 1.129 90 F HN 0.572 nan 8.300 nan 0.000 0.500 91 F N 5.278 124.501 119.950 -1.211 0.000 2.629 91 F HA 0.822 5.344 4.527 -0.007 0.000 0.316 91 F C -1.934 173.317 175.800 -0.916 0.000 1.081 91 F CA -2.143 55.339 58.000 -0.862 0.000 0.954 91 F CB 1.040 39.741 39.000 -0.499 0.000 1.337 91 F HN 0.266 nan 8.300 nan 0.000 0.474 92 I N 2.055 122.283 120.570 -0.570 0.000 2.466 92 I HA 0.816 4.980 4.170 -0.009 0.000 0.289 92 I C -0.530 175.465 176.117 -0.205 0.000 1.026 92 I CA -0.876 60.128 61.300 -0.494 0.000 1.078 92 I CB 1.600 39.389 38.000 -0.352 0.000 1.249 92 I HN 1.060 nan 8.210 nan 0.000 0.429 93 A N 6.639 129.349 122.820 -0.183 0.000 2.588 93 A HA 0.874 5.189 4.320 -0.009 0.000 0.290 93 A C -2.988 174.577 177.584 -0.033 0.000 1.136 93 A CA -1.615 50.398 52.037 -0.039 0.000 0.681 93 A CB 1.471 20.520 19.000 0.082 0.000 1.282 93 A HN 0.378 nan 8.150 nan 0.000 0.421 94 P HA 0.153 nan 4.420 nan 0.000 0.269 94 P C -1.979 175.319 177.300 -0.002 0.000 1.211 94 P CA -0.521 62.588 63.100 0.016 0.000 0.781 94 P CB 0.219 31.930 31.700 0.018 0.000 0.877 95 P HA -0.186 nan 4.420 nan 0.000 0.218 95 P C 0.603 177.884 177.300 -0.032 0.000 1.148 95 P CA 1.554 64.643 63.100 -0.018 0.000 0.822 95 P CB -0.229 31.461 31.700 -0.017 0.000 0.784 96 D N -2.545 117.840 120.400 -0.026 0.000 2.328 96 D HA -0.016 4.619 4.640 -0.009 0.000 0.226 96 D C 0.401 176.686 176.300 -0.024 0.000 1.066 96 D CA 0.135 54.117 54.000 -0.030 0.000 0.861 96 D CB -1.417 39.364 40.800 -0.031 0.000 0.912 96 D HN -0.020 nan 8.370 nan 0.000 0.521 97 T N 0.518 115.063 114.554 -0.014 0.000 2.946 97 T HA 0.264 4.609 4.350 -0.009 0.000 0.312 97 T C 0.151 174.844 174.700 -0.012 0.000 1.066 97 T CA 0.621 62.717 62.100 -0.008 0.000 1.138 97 T CB 0.220 69.111 68.868 0.039 0.000 1.014 97 T HN 0.467 nan 8.240 nan 0.000 0.544 98 T N 2.163 116.694 114.554 -0.038 0.000 2.864 98 T HA 0.548 4.892 4.350 -0.009 0.000 0.299 98 T C -0.045 174.606 174.700 -0.081 0.000 1.166 98 T CA -1.024 61.049 62.100 -0.045 0.000 1.007 98 T CB 0.687 69.532 68.868 -0.039 0.000 1.219 98 T HN 0.565 nan 8.240 nan 0.000 0.506 99 I N 2.675 123.197 120.570 -0.081 0.000 2.664 99 I HA 0.166 4.331 4.170 -0.009 0.000 0.284 99 I C -1.992 174.070 176.117 -0.092 0.000 1.154 99 I CA -1.323 59.913 61.300 -0.108 0.000 1.402 99 I CB -0.056 37.894 38.000 -0.084 0.000 1.395 99 I HN 0.475 nan 8.210 nan 0.000 0.545 100 P HA 0.073 nan 4.420 nan 0.000 0.272 100 P C -0.604 176.663 177.300 -0.055 0.000 1.223 100 P CA -0.277 62.775 63.100 -0.080 0.000 0.784 100 P CB 0.503 32.146 31.700 -0.095 0.000 0.923 101 S N 1.594 117.272 115.700 -0.038 0.000 2.515 101 S HA 0.329 4.794 4.470 -0.009 0.000 0.285 101 S C 1.330 175.920 174.600 -0.017 0.000 1.265 101 S CA 0.759 58.944 58.200 -0.025 0.000 1.079 101 S CB -0.679 62.510 63.200 -0.018 0.000 0.877 101 S HN 0.931 nan 8.310 nan 0.000 0.493 102 G N 2.628 111.420 108.800 -0.015 0.000 2.221 102 G HA2 -0.291 3.664 3.960 -0.009 0.000 0.265 102 G HA3 -0.291 3.664 3.960 -0.009 0.000 0.265 102 G C 0.492 175.392 174.900 0.001 0.000 1.041 102 G CA 0.274 45.372 45.100 -0.003 0.000 0.807 102 G HN 1.085 nan 8.290 nan 0.000 0.502 103 S N -0.781 114.909 115.700 -0.017 0.000 2.614 103 S HA 0.558 5.023 4.470 -0.009 0.000 0.230 103 S C 1.406 175.998 174.600 -0.014 0.000 0.952 103 S CA 0.577 58.766 58.200 -0.019 0.000 0.949 103 S CB 0.705 63.867 63.200 -0.063 0.000 0.786 103 S HN 1.443 nan 8.310 nan 0.000 0.478 104 G N 0.674 109.473 108.800 -0.003 0.000 2.611 104 G HA2 0.489 4.443 3.960 -0.009 0.000 0.273 104 G HA3 0.489 4.443 3.960 -0.009 0.000 0.273 104 G C 0.927 175.847 174.900 0.033 0.000 1.305 104 G CA -0.126 44.974 45.100 -0.001 0.000 1.010 104 G HN 1.091 nan 8.290 nan 0.000 0.509 105 G N -0.387 108.428 108.800 0.026 0.000 2.634 105 G HA2 -0.052 3.903 3.960 -0.009 0.000 0.309 105 G HA3 -0.052 3.903 3.960 -0.009 0.000 0.309 105 G C 1.599 176.568 174.900 0.116 0.000 1.265 105 G CA 1.156 46.285 45.100 0.048 0.000 0.998 105 G HN 1.842 nan 8.290 nan 0.000 0.551 106 G N -0.281 108.648 108.800 0.215 0.000 2.535 106 G HA2 0.150 4.105 3.960 -0.009 0.000 0.218 106 G HA3 0.150 4.105 3.960 -0.009 0.000 0.218 106 G C 1.636 176.751 174.900 0.358 0.000 1.122 106 G CA 1.189 46.520 45.100 0.386 0.000 0.769 106 G HN 0.683 nan 8.290 nan 0.000 0.549 107 L N -0.271 121.068 121.223 0.195 0.000 2.591 107 L HA 0.296 4.631 4.340 -0.009 0.000 0.228 107 L C 1.193 178.102 176.870 0.065 0.000 1.133 107 L CA -0.135 54.750 54.840 0.075 0.000 0.880 107 L CB -0.114 41.970 42.059 0.042 0.000 1.033 107 L HN 0.139 nan 8.230 nan 0.000 0.450 108 L N 0.150 121.399 121.223 0.044 0.000 4.491 108 L HA -0.329 4.006 4.340 -0.009 0.000 0.433 108 L C 1.215 178.002 176.870 -0.139 0.000 1.135 108 L CA 0.437 55.254 54.840 -0.038 0.000 0.971 108 L CB -2.446 39.602 42.059 -0.018 0.000 1.949 108 L HN 0.564 nan 8.230 nan 0.000 0.953 109 G N -1.014 107.710 108.800 -0.127 0.000 2.148 109 G HA2 -0.324 3.630 3.960 -0.009 0.000 0.254 109 G HA3 -0.324 3.630 3.960 -0.009 0.000 0.254 109 G C 0.609 175.310 174.900 -0.332 0.000 0.981 109 G CA 0.503 45.486 45.100 -0.196 0.000 0.670 109 G HN 0.408 nan 8.290 nan 0.000 0.528 110 L N -2.073 118.934 121.223 -0.359 0.000 2.500 110 L HA 0.473 4.808 4.340 -0.009 0.000 0.219 110 L C 0.767 177.169 176.870 -0.780 0.000 1.057 110 L CA 0.308 54.743 54.840 -0.676 0.000 0.854 110 L CB 0.144 41.718 42.059 -0.808 0.000 1.078 110 L HN 0.153 nan 8.230 nan 0.000 0.480 111 F N -0.357 119.461 119.950 -0.219 0.000 2.579 111 F HA 0.657 5.180 4.527 -0.008 0.000 0.324 111 F C 0.393 176.104 175.800 -0.148 0.000 1.058 111 F CA -1.177 56.711 58.000 -0.187 0.000 0.944 111 F CB 1.115 39.980 39.000 -0.225 0.000 1.245 111 F HN -0.292 nan 8.300 nan 0.000 0.477 112 A N 2.157 125.023 122.820 0.076 0.000 2.327 112 A HA 0.544 4.859 4.320 -0.009 0.000 0.283 112 A C -1.989 175.607 177.584 0.020 0.000 1.127 112 A CA -1.433 50.618 52.037 0.022 0.000 0.810 112 A CB 0.440 19.444 19.000 0.006 0.000 1.066 112 A HN 0.599 nan 8.150 nan 0.000 0.492 113 P HA -0.178 nan 4.420 nan 0.000 0.215 113 P C 1.655 178.957 177.300 0.004 0.000 1.163 113 P CA 2.205 65.312 63.100 0.013 0.000 0.894 113 P CB 0.150 31.869 31.700 0.032 0.000 0.791 114 G N -1.585 107.219 108.800 0.007 0.000 2.470 114 G HA2 -0.172 3.783 3.960 -0.009 0.000 0.220 114 G HA3 -0.172 3.783 3.960 -0.009 0.000 0.220 114 G C 1.024 175.921 174.900 -0.005 0.000 1.121 114 G CA 1.572 46.675 45.100 0.005 0.000 0.766 114 G HN 0.428 nan 8.290 nan 0.000 0.553 115 T N -3.644 110.906 114.554 -0.007 0.000 3.231 115 T HA 0.598 4.943 4.350 -0.009 0.000 0.292 115 T C 1.988 176.666 174.700 -0.037 0.000 1.001 115 T CA 0.852 62.946 62.100 -0.010 0.000 0.920 115 T CB 0.769 69.647 68.868 0.016 0.000 1.140 115 T HN 0.203 nan 8.240 nan 0.000 0.525 116 A N 2.114 124.872 122.820 -0.104 0.000 1.986 116 A HA -0.121 4.194 4.320 -0.009 0.000 0.220 116 A C 2.084 179.377 177.584 -0.485 0.000 1.171 116 A CA 1.329 53.176 52.037 -0.317 0.000 0.640 116 A CB -0.470 18.263 19.000 -0.444 0.000 0.811 116 A HN 0.644 nan 8.150 nan 0.000 0.451 117 Q N -0.998 118.632 119.800 -0.284 0.000 2.179 117 Q HA 0.120 4.455 4.340 -0.009 0.000 0.213 117 Q C -0.277 175.645 176.000 -0.130 0.000 0.833 117 Q CA -0.361 55.297 55.803 -0.243 0.000 0.990 117 Q CB 0.288 28.929 28.738 -0.161 0.000 1.132 117 Q HN 0.481 nan 8.270 nan 0.000 0.493 118 N N 1.603 120.249 118.700 -0.090 0.000 2.558 118 N HA 0.005 4.740 4.740 -0.009 0.000 0.233 118 N C 0.921 176.419 175.510 -0.019 0.000 1.038 118 N CA 0.240 53.267 53.050 -0.038 0.000 0.934 118 N CB 1.167 39.644 38.487 -0.017 0.000 1.175 118 N HN 0.179 nan 8.380 nan 0.000 0.512 119 T N -0.345 114.196 114.554 -0.021 0.000 2.720 119 T HA -0.209 4.135 4.350 -0.009 0.000 0.268 119 T C 1.734 176.447 174.700 0.022 0.000 1.037 119 T CA 1.788 63.889 62.100 0.002 0.000 1.144 119 T CB -0.436 68.431 68.868 -0.001 0.000 0.864 119 T HN 0.420 nan 8.240 nan 0.000 0.444 120 S N 1.282 116.991 115.700 0.016 0.000 2.603 120 S HA 0.413 4.877 4.470 -0.009 0.000 0.229 120 S C 1.860 176.474 174.600 0.023 0.000 0.972 120 S CA 0.250 58.462 58.200 0.020 0.000 0.935 120 S CB -0.442 62.767 63.200 0.016 0.000 0.769 120 S HN 0.784 nan 8.310 nan 0.000 0.536 121 A N 0.922 123.758 122.820 0.026 0.000 2.343 121 A HA 0.378 4.693 4.320 -0.009 0.000 0.223 121 A C 0.551 178.157 177.584 0.036 0.000 1.214 121 A CA -0.481 51.572 52.037 0.027 0.000 0.900 121 A CB 0.179 19.192 19.000 0.021 0.000 0.942 121 A HN 0.459 nan 8.150 nan 0.000 0.507 122 N N -0.046 118.686 118.700 0.054 0.000 2.381 122 N HA 0.434 5.169 4.740 -0.009 0.000 0.294 122 N C -1.133 174.401 175.510 0.040 0.000 1.216 122 N CA -0.311 52.773 53.050 0.057 0.000 0.803 122 N CB 1.271 39.851 38.487 0.155 0.000 1.372 122 N HN 0.198 nan 8.380 nan 0.000 0.500 123 Q N 1.141 120.945 119.800 0.007 0.000 3.090 123 Q HA 0.461 4.795 4.340 -0.009 0.000 0.241 123 Q C -1.614 174.376 176.000 -0.017 0.000 0.958 123 Q CA -0.332 55.479 55.803 0.013 0.000 0.715 123 Q CB 1.779 30.530 28.738 0.023 0.000 1.298 123 Q HN 0.327 nan 8.270 nan 0.000 0.468 124 V N 2.540 122.447 119.914 -0.012 0.000 3.023 124 V HA 0.570 4.685 4.120 -0.009 0.000 0.294 124 V C -1.952 174.144 176.094 0.004 0.000 1.324 124 V CA -0.498 61.778 62.300 -0.041 0.000 0.979 124 V CB 2.259 33.964 31.823 -0.196 0.000 1.093 124 V HN 0.571 nan 8.190 nan 0.000 0.434 125 I N 5.346 125.913 120.570 -0.004 0.000 2.498 125 I HA 0.895 5.060 4.170 -0.009 0.000 0.290 125 I C -0.054 176.068 176.117 0.008 0.000 1.032 125 I CA -0.487 60.826 61.300 0.022 0.000 1.073 125 I CB 1.916 39.933 38.000 0.028 0.000 1.251 125 I HN 0.912 nan 8.210 nan 0.000 0.426 126 A N 5.410 128.258 122.820 0.047 0.000 2.572 126 A HA 0.817 5.132 4.320 -0.009 0.000 0.295 126 A C -1.465 176.174 177.584 0.092 0.000 1.072 126 A CA -0.518 51.547 52.037 0.048 0.000 0.691 126 A CB 2.036 21.049 19.000 0.023 0.000 1.291 126 A HN 0.349 nan 8.150 nan 0.000 0.404 127 V N 2.576 122.582 119.914 0.153 0.000 2.334 127 V HA 0.389 4.504 4.120 -0.009 0.000 0.281 127 V C -0.022 176.062 176.094 -0.016 0.000 1.016 127 V CA -0.317 62.042 62.300 0.098 0.000 0.832 127 V CB 0.933 32.926 31.823 0.282 0.000 0.999 127 V HN 0.991 nan 8.190 nan 0.000 0.439 128 E N 4.237 124.329 120.200 -0.180 0.000 2.214 128 E HA 0.643 4.988 4.350 -0.009 0.000 0.274 128 E C -1.563 174.712 176.600 -0.541 0.000 0.977 128 E CA -0.712 55.585 56.400 -0.172 0.000 0.827 128 E CB 1.697 31.370 29.700 -0.045 0.000 1.130 128 E HN 0.403 nan 8.360 nan 0.000 0.394 129 F N 1.649 121.520 119.950 -0.132 0.000 2.443 129 F HA 0.229 4.751 4.527 -0.009 0.000 0.369 129 F C -0.353 175.436 175.800 -0.018 0.000 1.090 129 F CA -0.936 56.883 58.000 -0.302 0.000 1.129 129 F CB 1.265 40.025 39.000 -0.401 0.000 1.367 129 F HN 0.436 nan 8.300 nan 0.000 0.465 130 D N 1.675 122.088 120.400 0.021 0.000 2.317 130 D HA 0.167 4.802 4.640 -0.009 0.000 0.234 130 D C 0.963 177.426 176.300 0.271 0.000 1.112 130 D CA 0.089 54.122 54.000 0.055 0.000 0.840 130 D CB 1.567 42.150 40.800 -0.361 0.000 1.078 130 D HN 0.573 nan 8.370 nan 0.000 0.486 131 T N 0.719 115.528 114.554 0.425 0.000 3.054 131 T HA 0.202 4.547 4.350 -0.009 0.000 0.255 131 T C 0.335 175.326 174.700 0.486 0.000 1.035 131 T CA -0.368 62.001 62.100 0.449 0.000 0.941 131 T CB -0.051 69.050 68.868 0.389 0.000 1.026 131 T HN 0.194 nan 8.240 nan 0.000 0.533 132 F N 2.972 123.093 119.950 0.287 0.000 2.518 132 F HA 0.536 5.058 4.527 -0.009 0.000 0.323 132 F C -0.820 175.096 175.800 0.194 0.000 1.129 132 F CA -1.972 56.105 58.000 0.127 0.000 0.920 132 F CB 1.647 40.680 39.000 0.055 0.000 1.160 132 F HN 0.194 nan 8.300 nan 0.000 0.440 133 Y N 3.245 123.258 120.300 -0.479 0.000 2.768 133 Y HA 0.666 5.211 4.550 -0.009 0.000 0.249 133 Y C 0.153 175.763 175.900 -0.483 0.000 1.146 133 Y CA -1.022 56.882 58.100 -0.327 0.000 1.171 133 Y CB -1.009 37.366 38.460 -0.143 0.000 1.249 133 Y HN 0.575 nan 8.280 nan 0.000 0.567 134 A N 1.941 124.140 122.820 -1.035 0.000 2.573 134 A HA 0.025 4.340 4.320 -0.009 0.000 0.250 134 A C 1.135 178.520 177.584 -0.332 0.000 1.049 134 A CA 0.036 51.699 52.037 -0.624 0.000 0.767 134 A CB 0.431 19.123 19.000 -0.513 0.000 0.965 134 A HN 0.542 nan 8.150 nan 0.000 0.514 135 Q N 1.607 121.265 119.800 -0.237 0.000 2.439 135 Q HA -0.154 4.181 4.340 -0.009 0.000 0.211 135 Q C 1.250 177.140 176.000 -0.184 0.000 0.978 135 Q CA 1.575 57.256 55.803 -0.204 0.000 0.897 135 Q CB -0.103 28.552 28.738 -0.138 0.000 0.956 135 Q HN 1.004 nan 8.270 nan 0.000 0.483 136 D N -0.518 119.796 120.400 -0.143 0.000 2.137 136 D HA -0.090 4.545 4.640 -0.009 0.000 0.202 136 D C 1.681 177.916 176.300 -0.108 0.000 0.970 136 D CA 1.496 55.438 54.000 -0.098 0.000 0.837 136 D CB -0.095 40.672 40.800 -0.054 0.000 0.981 136 D HN 0.200 nan 8.370 nan 0.000 0.475 137 S N -0.150 115.482 115.700 -0.114 0.000 2.460 137 S HA 0.045 4.509 4.470 -0.009 0.000 0.226 137 S C 1.105 175.486 174.600 -0.366 0.000 1.057 137 S CA -0.279 57.858 58.200 -0.105 0.000 0.948 137 S CB -0.407 62.820 63.200 0.045 0.000 0.822 137 S HN 0.132 nan 8.310 nan 0.000 0.512 138 N N 2.729 121.121 118.700 -0.513 0.000 3.271 138 N HA 0.145 4.879 4.740 -0.009 0.000 0.303 138 N C 0.556 175.365 175.510 -1.168 0.000 1.415 138 N CA 0.478 52.820 53.050 -1.181 0.000 1.159 138 N CB 0.824 38.967 38.487 -0.572 0.000 1.432 138 N HN 0.620 nan 8.380 nan 0.000 0.521 139 T N -2.197 111.799 114.554 -0.931 0.000 2.897 139 T HA -0.151 4.194 4.350 -0.009 0.000 0.271 139 T C 1.495 175.999 174.700 -0.327 0.000 1.084 139 T CA 0.726 62.556 62.100 -0.450 0.000 1.123 139 T CB -0.416 68.332 68.868 -0.199 0.000 0.865 139 T HN 0.646 nan 8.240 nan 0.000 0.496 140 W N 1.080 122.357 121.300 -0.038 0.000 2.905 140 W HA 0.460 5.115 4.660 -0.008 0.000 0.251 140 W C -0.420 176.048 176.519 -0.086 0.000 1.305 140 W CA -0.961 56.344 57.345 -0.065 0.000 1.465 140 W CB -0.314 29.098 29.460 -0.079 0.000 1.122 140 W HN -0.072 nan 8.180 nan 0.000 0.659 141 D N 3.026 123.270 120.400 -0.260 0.000 2.283 141 D HA 0.173 4.808 4.640 -0.009 0.000 0.248 141 D C -1.827 174.292 176.300 -0.302 0.000 1.072 141 D CA -1.778 52.128 54.000 -0.157 0.000 0.929 141 D CB 0.870 41.643 40.800 -0.046 0.000 1.182 141 D HN -0.125 nan 8.370 nan 0.000 0.433 142 P HA 0.066 nan 4.420 nan 0.000 0.274 142 P C -0.185 176.659 177.300 -0.760 0.000 1.246 142 P CA -0.419 62.260 63.100 -0.702 0.000 0.795 142 P CB 0.691 31.777 31.700 -1.023 0.000 1.006 143 N N 0.922 119.218 118.700 -0.673 0.000 3.259 143 N HA 0.132 4.867 4.740 -0.009 0.000 0.308 143 N C -1.143 174.027 175.510 -0.568 0.000 1.334 143 N CA -0.183 52.653 53.050 -0.356 0.000 1.202 143 N CB -1.195 37.247 38.487 -0.075 0.000 1.485 143 N HN 0.311 nan 8.380 nan 0.000 0.549 144 Y N -3.659 116.057 120.300 -0.973 0.000 2.717 144 Y HA 0.435 4.979 4.550 -0.009 0.000 0.345 144 Y C -3.242 172.218 175.900 -0.734 0.000 1.187 144 Y CA -2.558 54.845 58.100 -1.162 0.000 1.128 144 Y CB -0.067 38.158 38.460 -0.391 0.000 1.360 144 Y HN -0.063 nan 8.280 nan 0.000 0.467 145 P HA 0.211 nan 4.420 nan 0.000 0.267 145 P C -0.819 176.806 177.300 0.541 0.000 1.200 145 P CA 0.835 64.096 63.100 0.269 0.000 0.772 145 P CB 0.273 32.084 31.700 0.186 0.000 0.855 146 H N 0.386 119.733 119.070 0.462 0.000 2.967 146 H HA 0.498 5.049 4.556 -0.009 0.000 0.318 146 H C -1.413 174.044 175.328 0.214 0.000 1.375 146 H CA -0.920 55.365 56.048 0.395 0.000 1.132 146 H CB 0.416 30.331 29.762 0.255 0.000 1.848 146 H HN 0.165 nan 8.280 nan 0.000 0.524 147 I N 0.888 121.503 120.570 0.075 0.000 2.404 147 I HA 0.581 4.746 4.170 -0.009 0.000 0.293 147 I C 0.374 176.437 176.117 -0.090 0.000 0.992 147 I CA -0.476 60.628 61.300 -0.326 0.000 1.149 147 I CB 1.960 39.675 38.000 -0.474 0.000 1.315 147 I HN 0.789 nan 8.210 nan 0.000 0.446 148 G N 6.105 114.814 108.800 -0.152 0.000 2.619 148 G HA2 0.732 4.687 3.960 -0.009 0.000 0.296 148 G HA3 0.732 4.687 3.960 -0.009 0.000 0.296 148 G C -1.196 173.662 174.900 -0.070 0.000 1.334 148 G CA -0.540 44.550 45.100 -0.017 0.000 0.934 148 G HN 0.442 nan 8.290 nan 0.000 0.476 149 I N 1.521 122.061 120.570 -0.049 0.000 2.330 149 I HA 0.253 4.418 4.170 -0.009 0.000 0.289 149 I C -1.014 175.051 176.117 -0.087 0.000 1.001 149 I CA -0.714 60.557 61.300 -0.048 0.000 1.193 149 I CB 1.754 39.726 38.000 -0.046 0.000 1.345 149 I HN 0.211 nan 8.210 nan 0.000 0.461 150 D N 6.594 126.977 120.400 -0.028 0.000 2.303 150 D HA 0.359 4.994 4.640 -0.009 0.000 0.236 150 D C -0.536 175.772 176.300 0.014 0.000 1.068 150 D CA -0.155 53.836 54.000 -0.015 0.000 0.830 150 D CB 2.529 43.374 40.800 0.075 0.000 1.109 150 D HN 0.038 nan 8.370 nan 0.000 0.496 151 V N 4.062 123.959 119.914 -0.028 0.000 2.305 151 V HA 0.196 4.311 4.120 -0.009 0.000 0.275 151 V C 0.226 176.345 176.094 0.043 0.000 1.020 151 V CA -0.820 61.488 62.300 0.013 0.000 0.811 151 V CB 0.570 32.385 31.823 -0.013 0.000 1.031 151 V HN 0.543 nan 8.190 nan 0.000 0.439 152 N N 1.641 120.418 118.700 0.128 0.000 2.753 152 N HA -0.181 4.554 4.740 -0.009 0.000 0.251 152 N C 0.070 175.674 175.510 0.157 0.000 1.097 152 N CA 1.629 54.788 53.050 0.183 0.000 0.786 152 N CB -0.701 37.837 38.487 0.085 0.000 1.137 152 N HN 0.794 nan 8.380 nan 0.000 0.566 153 S N -1.067 114.615 115.700 -0.029 0.000 2.547 153 S HA 0.519 4.984 4.470 -0.009 0.000 0.270 153 S C 0.435 174.462 174.600 -0.955 0.000 1.150 153 S CA -0.693 57.176 58.200 -0.552 0.000 0.850 153 S CB 1.167 64.179 63.200 -0.313 0.000 1.118 153 S HN 0.015 nan 8.310 nan 0.000 0.461 154 I N 2.760 122.473 120.570 -1.430 0.000 2.830 154 I HA 0.251 4.415 4.170 -0.009 0.000 0.263 154 I C 1.196 176.910 176.117 -0.671 0.000 1.230 154 I CA 0.774 61.360 61.300 -1.190 0.000 1.480 154 I CB -0.243 36.852 38.000 -1.509 0.000 1.095 154 I HN 0.621 nan 8.210 nan 0.000 0.455 155 R N 1.102 121.313 120.500 -0.482 0.000 2.308 155 R HA 0.229 4.564 4.340 -0.009 0.000 0.325 155 R C -0.147 176.076 176.300 -0.129 0.000 1.161 155 R CA -0.130 55.874 56.100 -0.160 0.000 1.022 155 R CB 0.136 30.390 30.300 -0.076 0.000 1.091 155 R HN 0.206 nan 8.270 nan 0.000 0.497 156 S N 2.367 118.026 115.700 -0.069 0.000 2.561 156 S HA -0.087 4.377 4.470 -0.009 0.000 0.294 156 S C 1.666 176.197 174.600 -0.116 0.000 1.294 156 S CA -0.106 58.047 58.200 -0.079 0.000 1.055 156 S CB 1.175 64.371 63.200 -0.008 0.000 0.819 156 S HN 0.621 nan 8.310 nan 0.000 0.503 157 V N -0.934 118.852 119.914 -0.213 0.000 3.129 157 V HA 0.327 4.441 4.120 -0.009 0.000 0.259 157 V C 0.411 176.379 176.094 -0.211 0.000 1.116 157 V CA 0.994 63.129 62.300 -0.276 0.000 1.127 157 V CB -0.610 30.846 31.823 -0.612 0.000 0.742 157 V HN 0.616 nan 8.190 nan 0.000 0.474 158 K N 0.775 121.075 120.400 -0.166 0.000 2.557 158 K HA 0.629 4.944 4.320 -0.009 0.000 0.257 158 K C -0.665 175.940 176.600 0.009 0.000 0.933 158 K CA 0.443 56.710 56.287 -0.033 0.000 0.820 158 K CB 2.127 34.642 32.500 0.025 0.000 1.330 158 K HN 0.535 nan 8.250 nan 0.000 0.432 159 T N -1.036 113.553 114.554 0.058 0.000 2.864 159 T HA 0.767 5.112 4.350 -0.009 0.000 0.299 159 T C -1.458 173.333 174.700 0.153 0.000 1.166 159 T CA -0.849 61.315 62.100 0.107 0.000 1.007 159 T CB 1.567 70.495 68.868 0.100 0.000 1.219 159 T HN 0.404 nan 8.240 nan 0.000 0.506 160 V N 0.786 120.824 119.914 0.207 0.000 2.808 160 V HA 0.625 4.739 4.120 -0.009 0.000 0.308 160 V C -0.402 175.888 176.094 0.326 0.000 1.099 160 V CA -1.069 61.367 62.300 0.228 0.000 0.920 160 V CB 1.894 33.840 31.823 0.203 0.000 1.014 160 V HN 1.208 nan 8.190 nan 0.000 0.425 161 K N 4.487 125.039 120.400 0.255 0.000 2.489 161 K HA 0.126 4.441 4.320 -0.009 0.000 0.278 161 K C -1.261 175.574 176.600 0.392 0.000 1.000 161 K CA 0.059 56.472 56.287 0.210 0.000 1.012 161 K CB 0.472 32.850 32.500 -0.204 0.000 0.903 161 K HN 0.675 nan 8.250 nan 0.000 0.485 162 W N 3.714 125.101 121.300 0.144 0.000 2.950 162 W HA 0.336 4.991 4.660 -0.008 0.000 0.340 162 W C -1.578 174.978 176.519 0.061 0.000 1.139 162 W CA -0.806 56.527 57.345 -0.021 0.000 1.188 162 W CB 1.413 30.805 29.460 -0.113 0.000 1.426 162 W HN 0.518 nan 8.180 nan 0.000 0.531 163 D N 4.144 124.193 120.400 -0.584 0.000 2.303 163 D HA 0.195 4.830 4.640 -0.009 0.000 0.236 163 D C -0.549 175.169 176.300 -0.970 0.000 1.068 163 D CA -0.625 53.083 54.000 -0.487 0.000 0.830 163 D CB 1.770 42.552 40.800 -0.030 0.000 1.109 163 D HN 0.303 nan 8.370 nan 0.000 0.496 164 R N 2.614 122.639 120.500 -0.791 0.000 2.265 164 R HA 0.267 4.602 4.340 -0.009 0.000 0.314 164 R C -0.432 175.680 176.300 -0.313 0.000 1.053 164 R CA -0.371 55.330 56.100 -0.665 0.000 0.931 164 R CB 0.616 30.686 30.300 -0.384 0.000 1.024 164 R HN 0.319 nan 8.270 nan 0.000 0.457 165 R N 3.501 123.869 120.500 -0.221 0.000 2.371 165 R HA 0.100 4.434 4.340 -0.009 0.000 0.312 165 R C -1.126 175.116 176.300 -0.096 0.000 0.980 165 R CA -0.808 55.156 56.100 -0.227 0.000 0.867 165 R CB 1.328 31.332 30.300 -0.494 0.000 1.163 165 R HN 0.675 nan 8.270 nan 0.000 0.492 166 D N 1.159 121.518 120.400 -0.069 0.000 2.533 166 D HA 0.055 4.690 4.640 -0.009 0.000 0.236 166 D C 1.269 177.560 176.300 -0.015 0.000 1.137 166 D CA 2.107 56.093 54.000 -0.024 0.000 0.867 166 D CB 0.565 41.350 40.800 -0.025 0.000 1.170 166 D HN 0.739 nan 8.370 nan 0.000 0.474 167 G N 2.720 111.530 108.800 0.017 0.000 2.168 167 G HA2 -0.320 3.635 3.960 -0.009 0.000 0.263 167 G HA3 -0.320 3.635 3.960 -0.009 0.000 0.263 167 G C 0.149 175.064 174.900 0.025 0.000 0.977 167 G CA 0.356 45.470 45.100 0.023 0.000 0.659 167 G HN 0.592 nan 8.290 nan 0.000 0.533 168 Q N 0.344 120.160 119.800 0.026 0.000 2.312 168 Q HA 0.571 4.906 4.340 -0.009 0.000 0.263 168 Q C -0.253 175.818 176.000 0.120 0.000 0.995 168 Q CA -0.453 55.379 55.803 0.048 0.000 0.853 168 Q CB 1.699 30.412 28.738 -0.043 0.000 1.300 168 Q HN 0.220 nan 8.270 nan 0.000 0.448 169 S N 1.969 117.725 115.700 0.093 0.000 2.531 169 S HA 0.209 4.674 4.470 -0.009 0.000 0.279 169 S C -0.544 174.044 174.600 -0.021 0.000 1.305 169 S CA -0.436 57.770 58.200 0.009 0.000 1.058 169 S CB 0.286 63.498 63.200 0.020 0.000 0.899 169 S HN 0.353 nan 8.310 nan 0.000 0.493 170 L N 4.369 125.378 121.223 -0.358 0.000 2.287 170 L HA 0.372 4.706 4.340 -0.009 0.000 0.287 170 L C -0.387 176.228 176.870 -0.425 0.000 1.022 170 L CA -0.114 54.405 54.840 -0.535 0.000 0.814 170 L CB 1.005 42.525 42.059 -0.898 0.000 1.217 170 L HN 0.529 nan 8.230 nan 0.000 0.420 171 N N 3.714 122.255 118.700 -0.265 0.000 2.434 171 N HA 0.638 5.372 4.740 -0.009 0.000 0.272 171 N C -0.685 174.672 175.510 -0.255 0.000 1.040 171 N CA -0.577 52.356 53.050 -0.195 0.000 0.956 171 N CB 1.764 40.192 38.487 -0.097 0.000 1.108 171 N HN 0.432 nan 8.380 nan 0.000 0.481 172 V N 1.935 121.604 119.914 -0.407 0.000 2.656 172 V HA 0.580 4.695 4.120 -0.009 0.000 0.307 172 V C -0.572 175.248 176.094 -0.456 0.000 1.051 172 V CA -0.825 61.180 62.300 -0.491 0.000 0.893 172 V CB 1.739 33.047 31.823 -0.859 0.000 0.999 172 V HN 0.599 nan 8.190 nan 0.000 0.426 173 L N 5.396 126.492 121.223 -0.211 0.000 2.376 173 L HA 0.774 5.109 4.340 -0.009 0.000 0.275 173 L C -0.870 175.988 176.870 -0.020 0.000 0.987 173 L CA -0.089 54.687 54.840 -0.106 0.000 0.828 173 L CB 1.840 43.866 42.059 -0.055 0.000 1.249 173 L HN 0.461 nan 8.230 nan 0.000 0.409 174 V N 3.597 123.532 119.914 0.035 0.000 2.448 174 V HA 0.763 4.878 4.120 -0.009 0.000 0.295 174 V C -0.120 176.052 176.094 0.131 0.000 1.025 174 V CA -0.234 62.149 62.300 0.138 0.000 0.859 174 V CB 1.946 33.912 31.823 0.239 0.000 0.988 174 V HN 0.877 nan 8.190 nan 0.000 0.431 175 T N 1.651 116.245 114.554 0.067 0.000 2.893 175 T HA 0.745 5.090 4.350 -0.009 0.000 0.293 175 T C -1.179 173.423 174.700 -0.164 0.000 1.027 175 T CA -0.561 61.498 62.100 -0.068 0.000 0.988 175 T CB 1.965 70.783 68.868 -0.083 0.000 1.043 175 T HN 0.372 nan 8.240 nan 0.000 0.461 176 F N 3.104 122.657 119.950 -0.661 0.000 2.477 176 F HA 0.567 5.088 4.527 -0.009 0.000 0.335 176 F C -0.640 174.908 175.800 -0.420 0.000 1.130 176 F CA -1.266 56.339 58.000 -0.659 0.000 0.948 176 F CB 1.597 39.841 39.000 -1.259 0.000 1.154 176 F HN 0.698 nan 8.300 nan 0.000 0.439 177 N N 8.399 126.528 118.700 -0.952 0.000 2.485 177 N HA 0.301 5.036 4.740 -0.009 0.000 0.243 177 N C -2.037 172.869 175.510 -1.007 0.000 0.987 177 N CA -2.268 50.349 53.050 -0.721 0.000 0.940 177 N CB 2.005 40.239 38.487 -0.421 0.000 1.122 177 N HN 0.356 nan 8.380 nan 0.000 0.509 178 P HA -0.105 nan 4.420 nan 0.000 0.222 178 P C 1.218 178.354 177.300 -0.274 0.000 1.147 178 P CA 0.724 63.548 63.100 -0.459 0.000 0.790 178 P CB 0.574 32.212 31.700 -0.104 0.000 0.780 179 S N 0.084 115.634 115.700 -0.250 0.000 2.368 179 S HA -0.094 4.371 4.470 -0.009 0.000 0.224 179 S C 1.926 176.426 174.600 -0.166 0.000 1.029 179 S CA 2.311 60.412 58.200 -0.165 0.000 0.988 179 S CB -0.984 62.131 63.200 -0.141 0.000 0.838 179 S HN 0.381 nan 8.310 nan 0.000 0.462 180 T N -2.197 112.225 114.554 -0.219 0.000 3.014 180 T HA 0.351 4.696 4.350 -0.009 0.000 0.250 180 T C 0.737 175.320 174.700 -0.195 0.000 1.060 180 T CA 0.064 62.056 62.100 -0.180 0.000 1.040 180 T CB -0.196 68.572 68.868 -0.166 0.000 0.971 180 T HN 0.498 nan 8.240 nan 0.000 0.497 181 R N 0.638 120.950 120.500 -0.313 0.000 3.936 181 R HA -0.097 4.237 4.340 -0.009 0.000 0.366 181 R C -1.042 175.187 176.300 -0.118 0.000 1.158 181 R CA 0.491 56.453 56.100 -0.231 0.000 0.969 181 R CB -2.209 28.077 30.300 -0.022 0.000 1.504 181 R HN 0.429 nan 8.270 nan 0.000 0.538 182 N N 1.290 119.848 118.700 -0.235 0.000 2.444 182 N HA 0.179 4.914 4.740 -0.009 0.000 0.271 182 N C -0.516 174.996 175.510 0.004 0.000 1.069 182 N CA -0.298 52.702 53.050 -0.083 0.000 0.965 182 N CB 1.227 39.655 38.487 -0.098 0.000 1.092 182 N HN 0.035 nan 8.380 nan 0.000 0.476 183 L N 3.353 124.700 121.223 0.206 0.000 2.262 183 L HA 0.358 4.693 4.340 -0.009 0.000 0.288 183 L C -0.643 176.329 176.870 0.169 0.000 1.035 183 L CA -0.258 54.752 54.840 0.282 0.000 0.820 183 L CB 0.309 42.587 42.059 0.364 0.000 1.204 183 L HN 0.346 nan 8.230 nan 0.000 0.424 184 D N 4.425 124.885 120.400 0.100 0.000 2.192 184 D HA 0.470 5.105 4.640 -0.009 0.000 0.246 184 D C -0.855 175.503 176.300 0.096 0.000 1.042 184 D CA -0.135 53.912 54.000 0.078 0.000 0.847 184 D CB 2.596 43.410 40.800 0.023 0.000 1.186 184 D HN 0.255 nan 8.370 nan 0.000 0.461 185 V N 1.961 121.934 119.914 0.097 0.000 2.487 185 V HA 0.391 4.506 4.120 -0.009 0.000 0.298 185 V C -0.096 176.048 176.094 0.084 0.000 1.028 185 V CA -0.783 61.578 62.300 0.102 0.000 0.860 185 V CB 2.117 34.003 31.823 0.105 0.000 0.991 185 V HN 0.276 nan 8.190 nan 0.000 0.427 186 V N 3.674 123.629 119.914 0.067 0.000 2.483 186 V HA 0.872 4.986 4.120 -0.009 0.000 0.297 186 V C 0.050 176.177 176.094 0.055 0.000 1.027 186 V CA -0.418 61.919 62.300 0.062 0.000 0.855 186 V CB 1.749 33.589 31.823 0.027 0.000 0.995 186 V HN 1.023 nan 8.190 nan 0.000 0.424 187 A N 3.544 126.432 122.820 0.113 0.000 2.371 187 A HA 0.986 5.300 4.320 -0.009 0.000 0.311 187 A C -0.153 177.510 177.584 0.132 0.000 1.068 187 A CA -0.385 51.704 52.037 0.088 0.000 0.744 187 A CB 1.874 20.958 19.000 0.139 0.000 1.239 187 A HN 1.000 nan 8.150 nan 0.000 0.435 188 T N -0.749 113.803 114.554 -0.003 0.000 2.916 188 T HA 0.687 5.032 4.350 -0.009 0.000 0.305 188 T C -0.843 173.812 174.700 -0.074 0.000 1.119 188 T CA -0.462 61.649 62.100 0.019 0.000 1.008 188 T CB 0.737 69.621 68.868 0.026 0.000 1.129 188 T HN 0.433 nan 8.240 nan 0.000 0.480 189 Y N 0.980 121.376 120.300 0.160 0.000 2.374 189 Y HA 0.384 4.929 4.550 -0.008 0.000 0.322 189 Y C 2.353 178.286 175.900 0.054 0.000 1.275 189 Y CA -0.209 57.952 58.100 0.102 0.000 1.307 189 Y CB 1.531 40.067 38.460 0.128 0.000 1.282 189 Y HN 0.928 nan 8.280 nan 0.000 0.509 190 S N -0.824 115.010 115.700 0.223 0.000 2.440 190 S HA -0.213 4.251 4.470 -0.009 0.000 0.238 190 S C 1.060 175.716 174.600 0.094 0.000 1.010 190 S CA 1.517 59.787 58.200 0.117 0.000 0.972 190 S CB -0.423 62.829 63.200 0.087 0.000 0.774 190 S HN 0.839 nan 8.310 nan 0.000 0.501 191 D N 0.438 120.905 120.400 0.112 0.000 2.349 191 D HA 0.218 4.853 4.640 -0.009 0.000 0.224 191 D C 1.431 177.770 176.300 0.066 0.000 1.029 191 D CA 0.687 54.729 54.000 0.070 0.000 0.879 191 D CB -0.626 40.206 40.800 0.052 0.000 0.906 191 D HN 0.621 nan 8.370 nan 0.000 0.528 192 G N -0.416 108.435 108.800 0.085 0.000 2.194 192 G HA2 -0.255 3.700 3.960 -0.009 0.000 0.236 192 G HA3 -0.255 3.700 3.960 -0.009 0.000 0.236 192 G C 0.406 175.334 174.900 0.046 0.000 0.987 192 G CA 0.143 45.275 45.100 0.053 0.000 0.635 192 G HN 0.423 nan 8.290 nan 0.000 0.520 193 T N 1.828 116.439 114.554 0.094 0.000 2.831 193 T HA 0.377 4.722 4.350 -0.009 0.000 0.291 193 T C 0.491 175.163 174.700 -0.047 0.000 0.981 193 T CA 0.545 62.666 62.100 0.035 0.000 1.174 193 T CB 0.980 69.962 68.868 0.190 0.000 0.929 193 T HN 0.538 nan 8.240 nan 0.000 0.532 194 R N 2.504 122.868 120.500 -0.226 0.000 2.589 194 R HA 0.493 4.827 4.340 -0.009 0.000 0.293 194 R C -1.528 174.539 176.300 -0.389 0.000 0.963 194 R CA -0.719 55.272 56.100 -0.182 0.000 0.905 194 R CB 0.961 31.215 30.300 -0.075 0.000 1.144 194 R HN 0.585 nan 8.270 nan 0.000 0.459 195 Y N 1.240 121.595 120.300 0.093 0.000 2.425 195 Y HA 0.378 4.923 4.550 -0.009 0.000 0.344 195 Y C -0.442 175.501 175.900 0.071 0.000 0.969 195 Y CA -0.801 57.367 58.100 0.113 0.000 1.052 195 Y CB 2.387 40.954 38.460 0.179 0.000 1.215 195 Y HN 0.451 nan 8.280 nan 0.000 0.451 196 E N 1.945 122.262 120.200 0.195 0.000 2.292 196 E HA 0.685 5.029 4.350 -0.009 0.000 0.272 196 E C -1.689 174.982 176.600 0.119 0.000 0.881 196 E CA -1.017 55.459 56.400 0.127 0.000 0.754 196 E CB 3.406 33.153 29.700 0.078 0.000 1.201 196 E HN 0.354 nan 8.360 nan 0.000 0.425 197 V N 1.568 121.543 119.914 0.101 0.000 2.851 197 V HA 0.666 4.780 4.120 -0.009 0.000 0.307 197 V C -1.463 174.693 176.094 0.105 0.000 1.129 197 V CA -0.228 62.132 62.300 0.100 0.000 0.932 197 V CB 2.184 34.059 31.823 0.086 0.000 1.024 197 V HN 0.669 nan 8.190 nan 0.000 0.426 198 S N 4.978 120.752 115.700 0.123 0.000 2.627 198 S HA 0.899 5.364 4.470 -0.009 0.000 0.283 198 S C -1.873 172.867 174.600 0.232 0.000 1.127 198 S CA -0.408 57.878 58.200 0.142 0.000 0.863 198 S CB 1.952 65.203 63.200 0.086 0.000 1.121 198 S HN 1.235 nan 8.310 nan 0.000 0.479 199 Y N 0.850 121.187 120.300 0.062 0.000 2.521 199 Y HA 0.374 4.919 4.550 -0.009 0.000 0.328 199 Y C -1.208 174.739 175.900 0.079 0.000 1.151 199 Y CA -0.482 57.656 58.100 0.064 0.000 1.054 199 Y CB 1.302 39.803 38.460 0.068 0.000 1.338 199 Y HN 0.769 nan 8.280 nan 0.000 0.453 200 E N 4.695 124.547 120.200 -0.581 0.000 2.194 200 E HA 0.561 4.906 4.350 -0.009 0.000 0.284 200 E C -1.876 174.527 176.600 -0.327 0.000 1.035 200 E CA -0.491 55.704 56.400 -0.341 0.000 0.836 200 E CB 1.410 30.926 29.700 -0.308 0.000 1.070 200 E HN 0.504 nan 8.360 nan 0.000 0.401 201 V N 4.327 124.276 119.914 0.059 0.000 2.777 201 V HA 0.179 4.294 4.120 -0.009 0.000 0.306 201 V C -1.630 174.562 176.094 0.164 0.000 1.112 201 V CA -0.836 61.553 62.300 0.149 0.000 0.917 201 V CB 2.213 34.207 31.823 0.286 0.000 1.018 201 V HN 0.813 nan 8.190 nan 0.000 0.426 202 D N 4.338 124.780 120.400 0.069 0.000 2.422 202 D HA 0.255 4.890 4.640 -0.009 0.000 0.227 202 D C 1.214 177.472 176.300 -0.070 0.000 1.190 202 D CA 0.357 54.371 54.000 0.023 0.000 0.905 202 D CB 1.560 42.338 40.800 -0.036 0.000 1.034 202 D HN 0.566 nan 8.370 nan 0.000 0.507 203 V N 2.571 122.411 119.914 -0.124 0.000 2.688 203 V HA -0.212 3.903 4.120 -0.009 0.000 0.256 203 V C 1.960 177.857 176.094 -0.329 0.000 1.084 203 V CA 1.176 63.342 62.300 -0.222 0.000 1.103 203 V CB -0.658 30.968 31.823 -0.327 0.000 0.688 203 V HN 0.428 nan 8.190 nan 0.000 0.480 204 R N 0.869 121.026 120.500 -0.572 0.000 2.148 204 R HA -0.011 4.324 4.340 -0.009 0.000 0.227 204 R C 2.340 178.274 176.300 -0.610 0.000 1.103 204 R CA 1.458 56.852 56.100 -1.177 0.000 0.983 204 R CB -0.427 29.099 30.300 -1.290 0.000 0.874 204 R HN 0.597 nan 8.270 nan 0.000 0.451 205 S N -0.254 115.264 115.700 -0.302 0.000 2.558 205 S HA 0.044 4.509 4.470 -0.009 0.000 0.217 205 S C 1.634 176.206 174.600 -0.047 0.000 0.975 205 S CA 0.293 58.412 58.200 -0.134 0.000 0.912 205 S CB 0.601 63.750 63.200 -0.086 0.000 0.776 205 S HN 0.060 nan 8.310 nan 0.000 0.526 206 V N 0.446 120.334 119.914 -0.044 0.000 3.151 206 V HA 0.358 4.473 4.120 -0.009 0.000 0.241 206 V C 0.306 176.437 176.094 0.060 0.000 1.173 206 V CA 0.575 62.883 62.300 0.014 0.000 1.154 206 V CB 0.049 31.878 31.823 0.010 0.000 0.898 206 V HN 0.261 nan 8.190 nan 0.000 0.473 207 L N 1.472 122.755 121.223 0.100 0.000 2.323 207 L HA 0.527 4.862 4.340 -0.009 0.000 0.265 207 L C -2.464 174.658 176.870 0.420 0.000 1.012 207 L CA -1.931 53.024 54.840 0.192 0.000 0.820 207 L CB 2.289 44.439 42.059 0.151 0.000 1.334 207 L HN 0.004 nan 8.230 nan 0.000 0.427 208 P HA 0.101 nan 4.420 nan 0.000 0.275 208 P C -0.195 177.209 177.300 0.174 0.000 1.266 208 P CA -0.270 63.005 63.100 0.292 0.000 0.793 208 P CB 0.878 32.666 31.700 0.147 0.000 1.074 209 E N -0.527 119.450 120.200 -0.373 0.000 2.077 209 E HA -0.144 4.201 4.350 -0.009 0.000 0.193 209 E C -0.066 176.325 176.600 -0.349 0.000 0.989 209 E CA 1.466 57.353 56.400 -0.855 0.000 0.800 209 E CB -0.114 29.100 29.700 -0.811 0.000 0.746 209 E HN 0.469 nan 8.360 nan 0.000 0.452 210 W N 0.692 121.921 121.300 -0.118 0.000 2.529 210 W HA 0.378 5.035 4.660 -0.005 0.000 0.321 210 W C -0.166 176.337 176.519 -0.026 0.000 1.047 210 W CA -0.741 56.569 57.345 -0.058 0.000 1.216 210 W CB 1.245 30.625 29.460 -0.132 0.000 1.357 210 W HN -0.232 nan 8.180 nan 0.000 0.489 211 V N 0.209 120.243 119.914 0.200 0.000 3.156 211 V HA 0.715 4.830 4.120 -0.009 0.000 0.310 211 V C -0.740 175.380 176.094 0.043 0.000 1.234 211 V CA -1.819 60.531 62.300 0.083 0.000 1.065 211 V CB 2.230 34.063 31.823 0.016 0.000 1.088 211 V HN 0.546 nan 8.190 nan 0.000 0.451 212 R N 0.041 120.504 120.500 -0.062 0.000 2.750 212 R HA 0.835 5.169 4.340 -0.009 0.000 0.281 212 R C -1.276 174.849 176.300 -0.292 0.000 0.972 212 R CA -0.563 55.470 56.100 -0.111 0.000 0.912 212 R CB 2.357 32.596 30.300 -0.102 0.000 1.187 212 R HN 1.005 nan 8.270 nan 0.000 0.464 213 V N -1.155 118.585 119.914 -0.290 0.000 2.815 213 V HA 1.028 5.142 4.120 -0.009 0.000 0.314 213 V C 0.070 175.915 176.094 -0.414 0.000 1.064 213 V CA -0.330 61.676 62.300 -0.490 0.000 0.952 213 V CB 1.663 33.269 31.823 -0.362 0.000 1.020 213 V HN 0.960 nan 8.190 nan 0.000 0.439 214 G N 1.605 109.837 108.800 -0.945 0.000 2.435 214 G HA2 0.635 4.590 3.960 -0.009 0.000 0.296 214 G HA3 0.635 4.590 3.960 -0.009 0.000 0.296 214 G C -2.065 172.199 174.900 -1.060 0.000 1.240 214 G CA -0.643 43.987 45.100 -0.784 0.000 0.872 214 G HN 0.717 nan 8.290 nan 0.000 0.480 215 F N -0.145 119.617 119.950 -0.313 0.000 2.588 215 F HA 0.852 5.373 4.527 -0.010 0.000 0.314 215 F C 0.391 176.239 175.800 0.080 0.000 1.069 215 F CA -0.811 57.118 58.000 -0.119 0.000 0.931 215 F CB 2.623 41.394 39.000 -0.381 0.000 1.260 215 F HN 0.533 nan 8.300 nan 0.000 0.465 216 S N 0.860 116.633 115.700 0.121 0.000 2.546 216 S HA 0.946 5.411 4.470 -0.009 0.000 0.274 216 S C -1.426 173.086 174.600 -0.146 0.000 1.121 216 S CA -0.239 57.900 58.200 -0.100 0.000 0.887 216 S CB 1.523 64.473 63.200 -0.417 0.000 1.094 216 S HN 1.116 nan 8.310 nan 0.000 0.474 217 A N 1.705 124.400 122.820 -0.208 0.000 2.609 217 A HA 1.019 5.334 4.320 -0.009 0.000 0.291 217 A C -0.940 176.436 177.584 -0.346 0.000 1.096 217 A CA -0.175 51.638 52.037 -0.373 0.000 0.684 217 A CB 1.167 19.847 19.000 -0.532 0.000 1.282 217 A HN 1.859 nan 8.150 nan 0.000 0.412 218 A N -0.169 122.399 122.820 -0.421 0.000 2.601 218 A HA 0.864 5.179 4.320 -0.009 0.000 0.291 218 A C -0.814 176.725 177.584 -0.075 0.000 1.075 218 A CA -0.129 51.795 52.037 -0.189 0.000 0.671 218 A CB 1.111 20.051 19.000 -0.101 0.000 1.277 218 A HN 1.645 nan 8.150 nan 0.000 0.417 219 S N -0.537 115.176 115.700 0.021 0.000 2.575 219 S HA 0.679 5.144 4.470 -0.009 0.000 0.278 219 S C 0.494 175.115 174.600 0.036 0.000 1.139 219 S CA -0.034 58.220 58.200 0.089 0.000 0.954 219 S CB 1.720 65.038 63.200 0.196 0.000 1.054 219 S HN 1.521 nan 8.310 nan 0.000 0.483 220 G N 1.249 110.042 108.800 -0.011 0.000 3.380 220 G HA2 0.253 4.207 3.960 -0.009 0.000 0.188 220 G HA3 0.253 4.207 3.960 -0.009 0.000 0.188 220 G C 0.592 175.487 174.900 -0.009 0.000 1.892 220 G CA -0.173 44.912 45.100 -0.026 0.000 0.912 220 G HN 0.659 nan 8.290 nan 0.000 0.609 221 E N 0.110 120.276 120.200 -0.057 0.000 2.152 221 E HA -0.017 4.328 4.350 -0.009 0.000 0.192 221 E C 0.561 177.186 176.600 0.042 0.000 0.983 221 E CA 0.532 56.929 56.400 -0.005 0.000 0.818 221 E CB 0.099 29.776 29.700 -0.037 0.000 0.758 221 E HN 0.222 nan 8.360 nan 0.000 0.467 222 Q N 0.189 119.895 119.800 -0.157 0.000 2.230 222 Q HA 0.305 4.640 4.340 -0.009 0.000 0.248 222 Q C -0.608 175.344 176.000 -0.079 0.000 0.915 222 Q CA -0.263 55.385 55.803 -0.258 0.000 0.900 222 Q CB 1.082 29.508 28.738 -0.520 0.000 1.229 222 Q HN 0.117 nan 8.270 nan 0.000 0.439 223 Y N -1.881 118.385 120.300 -0.056 0.000 2.615 223 Y HA 0.672 5.216 4.550 -0.009 0.000 0.341 223 Y C -0.690 175.214 175.900 0.007 0.000 1.089 223 Y CA -1.230 56.869 58.100 -0.001 0.000 1.049 223 Y CB 1.483 39.945 38.460 0.002 0.000 1.296 223 Y HN 0.596 nan 8.280 nan 0.000 0.470 224 Q N -0.727 119.178 119.800 0.175 0.000 2.721 224 Q HA 0.457 4.792 4.340 -0.009 0.000 0.282 224 Q C -1.630 174.329 176.000 -0.069 0.000 0.932 224 Q CA -0.987 54.824 55.803 0.013 0.000 0.816 224 Q CB 1.734 30.409 28.738 -0.105 0.000 1.506 224 Q HN 0.894 nan 8.270 nan 0.000 0.399 225 T N -0.821 113.691 114.554 -0.069 0.000 2.913 225 T HA 0.445 4.789 4.350 -0.009 0.000 0.297 225 T C -0.593 173.974 174.700 -0.222 0.000 1.029 225 T CA -0.212 61.868 62.100 -0.033 0.000 1.104 225 T CB 0.318 69.202 68.868 0.026 0.000 0.964 225 T HN 0.610 nan 8.240 nan 0.000 0.532 226 H N 0.402 119.518 119.070 0.077 0.000 2.791 226 H HA 0.400 4.951 4.556 -0.009 0.000 0.272 226 H C -0.417 174.934 175.328 0.038 0.000 1.188 226 H CA -0.556 55.533 56.048 0.068 0.000 1.436 226 H CB 0.685 30.453 29.762 0.010 0.000 1.467 226 H HN 0.650 nan 8.280 nan 0.000 0.500 227 T N 3.900 118.546 114.554 0.154 0.000 2.781 227 T HA 0.160 4.505 4.350 -0.009 0.000 0.305 227 T C 0.001 174.770 174.700 0.116 0.000 1.001 227 T CA -0.634 61.530 62.100 0.106 0.000 0.950 227 T CB 0.364 69.296 68.868 0.107 0.000 0.955 227 T HN 0.222 nan 8.240 nan 0.000 0.471 228 L N 4.130 125.338 121.223 -0.026 0.000 2.278 228 L HA 0.344 4.679 4.340 -0.009 0.000 0.287 228 L C 0.975 177.891 176.870 0.076 0.000 1.072 228 L CA 0.368 55.149 54.840 -0.098 0.000 0.819 228 L CB 0.324 42.077 42.059 -0.508 0.000 1.176 228 L HN 0.598 nan 8.230 nan 0.000 0.435 229 E N 1.847 122.183 120.200 0.226 0.000 2.166 229 E HA 0.120 4.465 4.350 -0.009 0.000 0.192 229 E C -0.112 176.735 176.600 0.412 0.000 0.967 229 E CA 0.660 57.243 56.400 0.306 0.000 0.840 229 E CB 0.314 30.137 29.700 0.206 0.000 0.795 229 E HN 0.729 nan 8.360 nan 0.000 0.470 230 S N -0.775 115.173 115.700 0.413 0.000 2.570 230 S HA 0.553 5.018 4.470 -0.009 0.000 0.270 230 S C -1.978 172.954 174.600 0.553 0.000 1.149 230 S CA -1.040 57.375 58.200 0.358 0.000 0.837 230 S CB 1.831 65.169 63.200 0.229 0.000 1.124 230 S HN 0.225 nan 8.310 nan 0.000 0.465 231 W N 1.574 123.055 121.300 0.302 0.000 3.615 231 W HA 0.697 5.353 4.660 -0.007 0.000 0.319 231 W C -1.622 175.162 176.519 0.441 0.000 1.172 231 W CA -0.380 57.237 57.345 0.453 0.000 1.240 231 W CB 1.562 31.349 29.460 0.545 0.000 1.313 231 W HN 0.987 nan 8.180 nan 0.000 0.487 232 S N 5.990 121.914 115.700 0.373 0.000 2.536 232 S HA 0.856 5.321 4.470 -0.009 0.000 0.287 232 S C -1.941 172.548 174.600 -0.185 0.000 1.101 232 S CA -0.356 57.827 58.200 -0.028 0.000 0.950 232 S CB 0.803 64.021 63.200 0.030 0.000 1.056 232 S HN 0.480 nan 8.310 nan 0.000 0.481 233 F N 2.629 122.083 119.950 -0.827 0.000 2.591 233 F HA 0.692 5.213 4.527 -0.010 0.000 0.309 233 F C -0.682 174.707 175.800 -0.684 0.000 1.098 233 F CA -0.079 57.448 58.000 -0.788 0.000 0.937 233 F CB 2.257 40.524 39.000 -1.221 0.000 1.250 233 F HN 0.564 nan 8.300 nan 0.000 0.447 234 T N 3.301 117.250 114.554 -1.008 0.000 3.041 234 T HA 0.656 5.000 4.350 -0.009 0.000 0.321 234 T C -1.755 172.582 174.700 -0.604 0.000 1.184 234 T CA -0.261 61.494 62.100 -0.575 0.000 1.050 234 T CB 0.979 69.660 68.868 -0.312 0.000 1.159 234 T HN 1.001 nan 8.240 nan 0.000 0.469 235 S N 2.560 118.128 115.700 -0.219 0.000 2.549 235 S HA 0.849 5.314 4.470 -0.009 0.000 0.280 235 S C -1.032 173.594 174.600 0.042 0.000 1.109 235 S CA -0.725 57.466 58.200 -0.014 0.000 0.905 235 S CB 2.096 65.417 63.200 0.202 0.000 1.081 235 S HN 0.737 nan 8.310 nan 0.000 0.477 236 T N 2.816 117.400 114.554 0.049 0.000 2.991 236 T HA 0.415 4.759 4.350 -0.009 0.000 0.303 236 T C -0.459 174.259 174.700 0.030 0.000 1.015 236 T CA -0.615 61.503 62.100 0.029 0.000 1.007 236 T CB 0.901 69.769 68.868 -0.000 0.000 1.034 236 T HN 0.662 nan 8.240 nan 0.000 0.446 237 L N 3.820 125.045 121.223 0.004 0.000 2.416 237 L HA 0.514 4.849 4.340 -0.009 0.000 0.272 237 L C -0.467 176.397 176.870 -0.011 0.000 1.161 237 L CA -0.189 54.639 54.840 -0.021 0.000 0.845 237 L CB 0.328 42.329 42.059 -0.097 0.000 1.119 237 L HN 0.421 nan 8.230 nan 0.000 0.464 238 L N 2.760 123.981 121.223 -0.002 0.000 2.424 238 L HA 0.550 4.885 4.340 -0.009 0.000 0.258 238 L C -0.266 176.601 176.870 -0.005 0.000 0.995 238 L CA -0.906 53.929 54.840 -0.009 0.000 0.821 238 L CB 1.573 43.620 42.059 -0.019 0.000 1.383 238 L HN 0.540 nan 8.230 nan 0.000 0.410 239 Y N -0.248 120.046 120.300 -0.009 0.000 2.308 239 Y HA 0.652 5.197 4.550 -0.009 0.000 0.329 239 Y C 0.141 176.031 175.900 -0.015 0.000 1.111 239 Y CA -0.820 57.277 58.100 -0.005 0.000 1.179 239 Y CB 1.052 39.510 38.460 -0.004 0.000 1.201 239 Y HN 0.556 nan 8.280 nan 0.000 0.483 240 T N 2.428 116.973 114.554 -0.014 0.000 2.855 240 T HA 0.824 5.169 4.350 -0.009 0.000 0.281 240 T C -0.115 174.571 174.700 -0.024 0.000 1.007 240 T CA 0.327 62.410 62.100 -0.028 0.000 1.009 240 T CB 1.050 69.898 68.868 -0.035 0.000 0.983 240 T HN 1.954 nan 8.240 nan 0.000 0.455 241 A N 0.000 122.802 122.820 -0.030 0.000 2.254 241 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486