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 1q8v_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 0.000 176.329 176.300 0.048 0.000 2.045 2 D CA 0.000 54.037 54.000 0.061 0.000 0.868 2 D CB 0.000 40.819 40.800 0.031 0.000 0.688 3 S N 0.310 116.055 115.700 0.075 0.000 2.548 3 S HA 0.818 5.282 4.470 -0.010 0.000 0.286 3 S C -1.200 173.462 174.600 0.104 0.000 1.098 3 S CA -0.792 57.449 58.200 0.068 0.000 0.930 3 S CB 2.912 66.135 63.200 0.038 0.000 1.070 3 S HN 0.121 nan 8.310 nan 0.000 0.480 4 L N 1.558 122.849 121.223 0.113 0.000 2.513 4 L HA 0.837 5.171 4.340 -0.010 0.000 0.261 4 L C -1.150 175.775 176.870 0.093 0.000 0.945 4 L CA 0.213 55.147 54.840 0.158 0.000 0.848 4 L CB 2.118 44.337 42.059 0.267 0.000 1.334 4 L HN 1.191 nan 8.230 nan 0.000 0.407 5 S N 2.910 118.641 115.700 0.052 0.000 2.541 5 S HA 0.932 5.396 4.470 -0.010 0.000 0.271 5 S C -1.065 173.484 174.600 -0.084 0.000 1.133 5 S CA -0.598 57.533 58.200 -0.115 0.000 0.876 5 S CB 1.660 64.785 63.200 -0.126 0.000 1.105 5 S HN 1.027 nan 8.310 nan 0.000 0.470 6 F N -1.413 118.409 119.950 -0.214 0.000 2.654 6 F HA 0.955 5.476 4.527 -0.011 0.000 0.308 6 F C -0.424 175.157 175.800 -0.365 0.000 1.108 6 F CA -0.711 57.069 58.000 -0.366 0.000 0.957 6 F CB 1.178 39.781 39.000 -0.662 0.000 1.309 6 F HN 0.966 nan 8.300 nan 0.000 0.446 7 G N 1.110 109.832 108.800 -0.131 0.000 2.719 7 G HA2 0.611 4.565 3.960 -0.010 0.000 0.298 7 G HA3 0.611 4.565 3.960 -0.010 0.000 0.298 7 G C -2.422 172.353 174.900 -0.209 0.000 1.433 7 G CA -0.706 44.329 45.100 -0.109 0.000 1.034 7 G HN 0.518 nan 8.290 nan 0.000 0.517 8 F N 2.808 122.719 119.950 -0.064 0.000 2.359 8 F HA 0.363 4.884 4.527 -0.009 0.000 0.370 8 F C -1.652 173.998 175.800 -0.250 0.000 1.077 8 F CA -2.135 55.713 58.000 -0.253 0.000 1.136 8 F CB 2.737 41.361 39.000 -0.628 0.000 1.387 8 F HN 0.292 nan 8.300 nan 0.000 0.468 9 P HA -0.058 nan 4.420 nan 0.000 0.218 9 P C 0.269 177.564 177.300 -0.008 0.000 1.149 9 P CA 1.304 64.409 63.100 0.008 0.000 0.817 9 P CB 0.263 31.965 31.700 0.004 0.000 0.785 10 T N -5.279 109.231 114.554 -0.074 0.000 2.754 10 T HA 0.534 4.878 4.350 -0.010 0.000 0.296 10 T C -1.274 173.322 174.700 -0.174 0.000 1.205 10 T CA -0.710 61.370 62.100 -0.033 0.000 1.009 10 T CB 0.834 69.744 68.868 0.069 0.000 1.368 10 T HN -0.307 nan 8.240 nan 0.000 0.509 11 F N 1.466 121.535 119.950 0.199 0.000 2.453 11 F HA 0.481 5.001 4.527 -0.011 0.000 0.358 11 F C -2.555 173.349 175.800 0.174 0.000 1.129 11 F CA -2.110 56.019 58.000 0.214 0.000 1.200 11 F CB 1.184 40.267 39.000 0.139 0.000 1.431 11 F HN 0.292 nan 8.300 nan 0.000 0.503 12 P HA -0.020 nan 4.420 nan 0.000 0.269 12 P C 0.976 178.405 177.300 0.216 0.000 1.217 12 P CA 0.296 63.520 63.100 0.206 0.000 0.783 12 P CB 1.026 32.822 31.700 0.159 0.000 0.898 13 S N 0.531 116.319 115.700 0.147 0.000 2.419 13 S HA -0.177 4.287 4.470 -0.010 0.000 0.233 13 S C 0.731 175.404 174.600 0.121 0.000 1.016 13 S CA 1.192 59.460 58.200 0.114 0.000 0.974 13 S CB -0.889 62.350 63.200 0.065 0.000 0.786 13 S HN 0.544 nan 8.310 nan 0.000 0.492 14 D N 1.786 122.263 120.400 0.128 0.000 2.453 14 D HA 0.205 4.839 4.640 -0.010 0.000 0.223 14 D C -0.452 175.953 176.300 0.175 0.000 1.183 14 D CA -0.137 53.937 54.000 0.123 0.000 0.933 14 D CB 0.246 41.101 40.800 0.091 0.000 1.038 14 D HN 0.161 nan 8.370 nan 0.000 0.513 15 Q N 2.621 122.551 119.800 0.216 0.000 2.309 15 Q HA 0.349 4.684 4.340 -0.010 0.000 0.264 15 Q C 0.338 176.461 176.000 0.205 0.000 1.008 15 Q CA -0.653 55.317 55.803 0.278 0.000 0.853 15 Q CB 2.130 31.116 28.738 0.415 0.000 1.314 15 Q HN 0.346 nan 8.270 nan 0.000 0.448 16 K N 0.617 121.112 120.400 0.159 0.000 2.474 16 K HA 0.206 4.520 4.320 -0.010 0.000 0.202 16 K C 0.240 176.844 176.600 0.006 0.000 1.248 16 K CA 0.193 56.526 56.287 0.077 0.000 0.946 16 K CB 0.819 33.346 32.500 0.046 0.000 1.102 16 K HN 0.387 nan 8.250 nan 0.000 0.541 17 N N 0.994 119.694 118.700 -0.001 0.000 2.273 17 N HA 0.177 4.911 4.740 -0.010 0.000 0.231 17 N C -0.329 175.022 175.510 -0.264 0.000 1.134 17 N CA 0.093 53.014 53.050 -0.216 0.000 0.856 17 N CB 1.006 39.280 38.487 -0.356 0.000 1.068 17 N HN 0.066 nan 8.380 nan 0.000 0.510 18 L N 1.063 122.203 121.223 -0.139 0.000 2.346 18 L HA 0.547 4.881 4.340 -0.010 0.000 0.276 18 L C -0.108 176.496 176.870 -0.443 0.000 1.006 18 L CA -0.668 53.983 54.840 -0.315 0.000 0.817 18 L CB 2.222 43.996 42.059 -0.475 0.000 1.272 18 L HN -0.174 nan 8.230 nan 0.000 0.421 19 I N 2.953 123.280 120.570 -0.405 0.000 2.304 19 I HA 0.256 4.420 4.170 -0.010 0.000 0.291 19 I C -0.722 175.184 176.117 -0.352 0.000 1.018 19 I CA -0.201 60.938 61.300 -0.268 0.000 1.260 19 I CB 0.681 38.586 38.000 -0.159 0.000 1.390 19 I HN 0.318 nan 8.210 nan 0.000 0.475 20 F N 5.073 125.008 119.950 -0.026 0.000 2.408 20 F HA 0.445 4.966 4.527 -0.010 0.000 0.344 20 F C 0.416 176.198 175.800 -0.029 0.000 1.112 20 F CA -0.346 57.635 58.000 -0.031 0.000 1.096 20 F CB 1.059 40.039 39.000 -0.034 0.000 1.129 20 F HN 0.386 nan 8.300 nan 0.000 0.486 21 Q N 1.530 121.410 119.800 0.133 0.000 2.394 21 Q HA 0.619 4.953 4.340 -0.010 0.000 0.273 21 Q C 0.414 176.441 176.000 0.045 0.000 1.089 21 Q CA -0.613 55.228 55.803 0.063 0.000 0.812 21 Q CB 2.563 31.314 28.738 0.022 0.000 1.353 21 Q HN 0.898 nan 8.270 nan 0.000 0.438 22 G N 2.154 110.965 108.800 0.018 0.000 2.550 22 G HA2 -0.298 3.656 3.960 -0.010 0.000 0.277 22 G HA3 -0.298 3.656 3.960 -0.010 0.000 0.277 22 G C -0.121 174.780 174.900 0.002 0.000 1.190 22 G CA 0.284 45.383 45.100 -0.002 0.000 0.971 22 G HN 0.752 nan 8.290 nan 0.000 0.559 23 D N 1.972 122.368 120.400 -0.008 0.000 2.328 23 D HA 0.415 5.049 4.640 -0.010 0.000 0.221 23 D C 1.414 177.708 176.300 -0.010 0.000 1.072 23 D CA 0.844 54.834 54.000 -0.015 0.000 0.850 23 D CB -0.099 40.689 40.800 -0.021 0.000 0.922 23 D HN 0.853 nan 8.370 nan 0.000 0.516 24 A N 1.522 124.358 122.820 0.028 0.000 2.511 24 A HA 0.298 4.612 4.320 -0.010 0.000 0.242 24 A C 0.478 178.056 177.584 -0.009 0.000 1.069 24 A CA 0.207 52.283 52.037 0.066 0.000 0.763 24 A CB 0.170 19.275 19.000 0.176 0.000 1.001 24 A HN 0.245 nan 8.150 nan 0.000 0.498 25 Q N 1.338 121.094 119.800 -0.073 0.000 2.578 25 Q HA 0.535 4.869 4.340 -0.010 0.000 0.284 25 Q C -1.506 174.405 176.000 -0.149 0.000 0.960 25 Q CA -1.059 54.583 55.803 -0.268 0.000 0.809 25 Q CB 0.752 29.348 28.738 -0.237 0.000 1.462 25 Q HN 0.420 nan 8.270 nan 0.000 0.392 26 I N 1.832 122.292 120.570 -0.183 0.000 2.441 26 I HA 0.369 4.533 4.170 -0.010 0.000 0.287 26 I C -0.323 175.779 176.117 -0.025 0.000 1.049 26 I CA -0.078 61.198 61.300 -0.040 0.000 1.381 26 I CB 0.466 38.484 38.000 0.030 0.000 1.409 26 I HN 0.574 nan 8.210 nan 0.000 0.523 27 K N 5.784 126.192 120.400 0.014 0.000 2.601 27 K HA 0.235 4.549 4.320 -0.010 0.000 0.249 27 K C -0.539 176.092 176.600 0.052 0.000 0.966 27 K CA -0.640 55.659 56.287 0.021 0.000 0.827 27 K CB 1.593 34.099 32.500 0.009 0.000 1.178 27 K HN 0.500 nan 8.250 nan 0.000 0.437 28 N N 3.194 121.927 118.700 0.055 0.000 2.714 28 N HA -0.213 4.521 4.740 -0.010 0.000 0.253 28 N C -0.596 174.974 175.510 0.099 0.000 1.024 28 N CA 0.653 53.743 53.050 0.068 0.000 0.726 28 N CB -0.777 37.744 38.487 0.057 0.000 0.908 28 N HN 0.799 nan 8.380 nan 0.000 0.542 29 N N -3.274 115.502 118.700 0.126 0.000 2.741 29 N HA -0.226 4.508 4.740 -0.010 0.000 0.251 29 N C -0.065 175.599 175.510 0.257 0.000 1.112 29 N CA 1.522 54.681 53.050 0.182 0.000 0.750 29 N CB -1.131 37.442 38.487 0.144 0.000 1.119 29 N HN 0.799 nan 8.380 nan 0.000 0.561 30 A N -0.890 122.058 122.820 0.214 0.000 2.556 30 A HA 0.709 5.023 4.320 -0.010 0.000 0.294 30 A C -0.284 177.323 177.584 0.037 0.000 1.091 30 A CA -0.508 51.653 52.037 0.206 0.000 0.704 30 A CB 1.856 20.943 19.000 0.145 0.000 1.300 30 A HN -0.025 nan 8.150 nan 0.000 0.406 31 V N 2.531 122.341 119.914 -0.174 0.000 2.406 31 V HA 0.290 4.404 4.120 -0.010 0.000 0.272 31 V C -0.469 175.551 176.094 -0.124 0.000 1.043 31 V CA -0.407 61.740 62.300 -0.256 0.000 0.915 31 V CB 1.190 32.659 31.823 -0.591 0.000 0.988 31 V HN 0.775 nan 8.190 nan 0.000 0.466 32 Q N 4.902 124.669 119.800 -0.054 0.000 2.421 32 Q HA 0.387 4.721 4.340 -0.010 0.000 0.242 32 Q C 0.800 176.796 176.000 -0.007 0.000 1.024 32 Q CA -0.167 55.630 55.803 -0.010 0.000 0.891 32 Q CB 1.583 30.323 28.738 0.003 0.000 1.222 32 Q HN 0.693 nan 8.270 nan 0.000 0.483 33 L N 0.843 122.064 121.223 -0.003 0.000 2.093 33 L HA -0.097 4.237 4.340 -0.010 0.000 0.208 33 L C 1.153 178.023 176.870 -0.000 0.000 1.085 33 L CA 1.169 55.999 54.840 -0.016 0.000 0.755 33 L CB -0.188 41.840 42.059 -0.051 0.000 0.904 33 L HN 0.475 nan 8.230 nan 0.000 0.435 34 T N -2.587 111.999 114.554 0.055 0.000 2.895 34 T HA 0.280 4.624 4.350 -0.010 0.000 0.283 34 T C -0.248 174.484 174.700 0.052 0.000 1.014 34 T CA -0.920 61.216 62.100 0.060 0.000 1.037 34 T CB 2.304 71.267 68.868 0.159 0.000 1.006 34 T HN -0.038 nan 8.240 nan 0.000 0.468 35 K N 1.292 121.705 120.400 0.021 0.000 2.469 35 K HA 0.291 4.605 4.320 -0.010 0.000 0.274 35 K C -0.086 176.517 176.600 0.006 0.000 0.983 35 K CA -0.026 56.261 56.287 0.000 0.000 0.974 35 K CB 0.095 32.582 32.500 -0.020 0.000 0.913 35 K HN 0.953 nan 8.250 nan 0.000 0.493 36 T N 0.328 114.879 114.554 -0.006 0.000 2.903 36 T HA 0.271 4.615 4.350 -0.010 0.000 0.299 36 T C -0.643 174.045 174.700 -0.020 0.000 1.093 36 T CA -1.110 60.987 62.100 -0.005 0.000 1.002 36 T CB 1.364 70.240 68.868 0.013 0.000 1.127 36 T HN 0.664 nan 8.240 nan 0.000 0.488 37 D N 1.033 121.418 120.400 -0.025 0.000 2.356 37 D HA 0.277 4.911 4.640 -0.010 0.000 0.258 37 D C 1.269 177.560 176.300 -0.016 0.000 1.279 37 D CA -0.546 53.438 54.000 -0.027 0.000 1.016 37 D CB -0.104 40.677 40.800 -0.033 0.000 1.107 37 D HN 0.355 nan 8.370 nan 0.000 0.544 38 S N -0.980 114.710 115.700 -0.015 0.000 2.419 38 S HA -0.106 4.358 4.470 -0.010 0.000 0.233 38 S C 1.276 175.874 174.600 -0.003 0.000 1.016 38 S CA 0.497 58.691 58.200 -0.010 0.000 0.974 38 S CB -0.483 62.711 63.200 -0.011 0.000 0.786 38 S HN 0.421 nan 8.310 nan 0.000 0.492 39 N N 0.693 119.392 118.700 -0.002 0.000 2.467 39 N HA 0.073 4.807 4.740 -0.010 0.000 0.184 39 N C 1.304 176.821 175.510 0.011 0.000 1.106 39 N CA 0.843 53.896 53.050 0.005 0.000 0.892 39 N CB 0.243 38.734 38.487 0.006 0.000 0.969 39 N HN 0.528 nan 8.380 nan 0.000 0.454 40 G N 0.872 109.677 108.800 0.009 0.000 2.157 40 G HA2 -0.247 3.707 3.960 -0.010 0.000 0.248 40 G HA3 -0.247 3.707 3.960 -0.010 0.000 0.248 40 G C -0.240 174.675 174.900 0.025 0.000 0.979 40 G CA -0.340 44.770 45.100 0.017 0.000 0.650 40 G HN 0.397 nan 8.290 nan 0.000 0.529 41 N N 2.178 120.892 118.700 0.023 0.000 2.518 41 N HA 0.463 5.197 4.740 -0.010 0.000 0.283 41 N C -2.341 173.191 175.510 0.036 0.000 1.119 41 N CA -1.427 51.647 53.050 0.040 0.000 0.983 41 N CB 1.672 40.183 38.487 0.040 0.000 1.139 41 N HN 0.133 nan 8.380 nan 0.000 0.465 42 P HA -0.003 nan 4.420 nan 0.000 0.269 42 P C -0.617 176.645 177.300 -0.062 0.000 1.215 42 P CA -0.113 63.048 63.100 0.101 0.000 0.780 42 P CB 0.965 32.810 31.700 0.241 0.000 0.898 43 V N -1.397 118.429 119.914 -0.146 0.000 3.074 43 V HA 0.878 4.993 4.120 -0.010 0.000 0.314 43 V C -0.147 175.750 176.094 -0.327 0.000 1.117 43 V CA -1.386 60.688 62.300 -0.378 0.000 1.014 43 V CB 1.263 32.963 31.823 -0.205 0.000 1.057 43 V HN 0.717 nan 8.190 nan 0.000 0.438 44 A N 0.972 123.543 122.820 -0.415 0.000 2.287 44 A HA 0.696 5.010 4.320 -0.010 0.000 0.273 44 A C 0.740 178.285 177.584 -0.066 0.000 1.091 44 A CA 0.236 52.191 52.037 -0.136 0.000 0.817 44 A CB 0.118 19.064 19.000 -0.091 0.000 1.069 44 A HN 2.189 nan 8.150 nan 0.000 0.492 45 S N -0.740 114.951 115.700 -0.015 0.000 3.477 45 S HA -0.096 4.368 4.470 -0.010 0.000 0.426 45 S C -0.105 174.481 174.600 -0.023 0.000 0.874 45 S CA 1.084 59.272 58.200 -0.019 0.000 1.341 45 S CB -1.634 61.549 63.200 -0.027 0.000 0.917 45 S HN 1.765 nan 8.310 nan 0.000 0.607 46 T N 0.614 115.160 114.554 -0.013 0.000 2.956 46 T HA 0.652 4.996 4.350 -0.010 0.000 0.312 46 T C -0.903 173.777 174.700 -0.032 0.000 1.151 46 T CA -0.434 61.655 62.100 -0.019 0.000 1.024 46 T CB 1.598 70.460 68.868 -0.009 0.000 1.140 46 T HN 0.357 nan 8.240 nan 0.000 0.473 47 V N 2.523 122.411 119.914 -0.043 0.000 2.841 47 V HA 0.979 5.093 4.120 -0.010 0.000 0.310 47 V C 0.428 176.487 176.094 -0.058 0.000 1.090 47 V CA -0.448 61.812 62.300 -0.067 0.000 0.930 47 V CB 2.014 33.796 31.823 -0.068 0.000 1.014 47 V HN 1.270 nan 8.190 nan 0.000 0.425 48 G N 3.033 111.789 108.800 -0.072 0.000 2.742 48 G HA2 0.780 4.734 3.960 -0.010 0.000 0.296 48 G HA3 0.780 4.734 3.960 -0.010 0.000 0.296 48 G C -1.607 173.268 174.900 -0.042 0.000 1.436 48 G CA -0.800 44.277 45.100 -0.038 0.000 0.928 48 G HN 0.611 nan 8.290 nan 0.000 0.520 49 R N -0.108 120.393 120.500 0.000 0.000 2.739 49 R HA 0.704 5.038 4.340 -0.010 0.000 0.271 49 R C -0.919 175.396 176.300 0.025 0.000 1.010 49 R CA -0.969 55.147 56.100 0.025 0.000 0.897 49 R CB 2.498 32.823 30.300 0.041 0.000 1.236 49 R HN 0.751 nan 8.270 nan 0.000 0.466 50 I N -1.276 119.294 120.570 -0.000 0.000 2.769 50 I HA 0.652 4.816 4.170 -0.010 0.000 0.298 50 I C -1.313 174.743 176.117 -0.101 0.000 1.128 50 I CA -1.170 60.047 61.300 -0.139 0.000 1.031 50 I CB 2.213 40.054 38.000 -0.265 0.000 1.235 50 I HN 0.366 nan 8.210 nan 0.000 0.423 51 L N 3.953 125.096 121.223 -0.133 0.000 2.409 51 L HA 0.519 4.853 4.340 -0.010 0.000 0.262 51 L C -0.996 175.884 176.870 0.018 0.000 0.992 51 L CA -0.661 54.131 54.840 -0.081 0.000 0.817 51 L CB 2.580 44.559 42.059 -0.134 0.000 1.350 51 L HN 0.553 nan 8.230 nan 0.000 0.411 52 F N 0.741 120.681 119.950 -0.017 0.000 2.429 52 F HA 0.142 4.663 4.527 -0.010 0.000 0.348 52 F C 1.505 177.224 175.800 -0.136 0.000 1.109 52 F CA 0.216 58.144 58.000 -0.120 0.000 1.232 52 F CB 1.601 40.408 39.000 -0.322 0.000 1.157 52 F HN 0.643 nan 8.300 nan 0.000 0.564 53 S N 4.182 119.420 115.700 -0.770 0.000 2.368 53 S HA 0.028 4.492 4.470 -0.010 0.000 0.224 53 S C 1.044 175.423 174.600 -0.369 0.000 1.029 53 S CA 0.396 58.293 58.200 -0.505 0.000 0.988 53 S CB -0.819 62.089 63.200 -0.486 0.000 0.838 53 S HN 0.827 nan 8.310 nan 0.000 0.462 54 A N 2.089 124.628 122.820 -0.468 0.000 2.477 54 A HA 0.361 4.675 4.320 -0.010 0.000 0.246 54 A C 0.238 177.895 177.584 0.121 0.000 1.078 54 A CA -0.434 51.565 52.037 -0.063 0.000 0.770 54 A CB 0.021 19.106 19.000 0.142 0.000 1.011 54 A HN 0.620 nan 8.150 nan 0.000 0.494 55 Q N 0.793 120.670 119.800 0.129 0.000 2.293 55 Q HA 0.419 4.753 4.340 -0.010 0.000 0.251 55 Q C -0.700 175.537 176.000 0.395 0.000 0.930 55 Q CA -0.402 55.539 55.803 0.229 0.000 0.893 55 Q CB 1.468 30.331 28.738 0.208 0.000 1.215 55 Q HN 0.522 nan 8.270 nan 0.000 0.425 56 V N 1.907 122.005 119.914 0.306 0.000 2.439 56 V HA 0.085 4.199 4.120 -0.010 0.000 0.282 56 V C -0.225 175.919 176.094 0.083 0.000 1.039 56 V CA -0.491 61.953 62.300 0.239 0.000 0.913 56 V CB 1.103 33.025 31.823 0.164 0.000 0.983 56 V HN 0.741 nan 8.190 nan 0.000 0.460 57 H N 4.120 122.997 119.070 -0.322 0.000 3.008 57 H HA 0.169 4.721 4.556 -0.008 0.000 0.268 57 H C 0.789 175.894 175.328 -0.371 0.000 1.323 57 H CA -0.699 54.815 56.048 -0.889 0.000 1.401 57 H CB 0.965 30.024 29.762 -1.171 0.000 1.556 57 H HN 0.629 nan 8.280 nan 0.000 0.502 58 L N 6.942 128.105 121.223 -0.100 0.000 2.072 58 L HA 0.003 4.337 4.340 -0.010 0.000 0.205 58 L C -0.020 176.941 176.870 0.152 0.000 1.079 58 L CA 0.978 55.874 54.840 0.093 0.000 0.752 58 L CB 0.036 42.220 42.059 0.208 0.000 0.906 58 L HN 0.616 nan 8.230 nan 0.000 0.436 59 W N -1.192 119.968 121.300 -0.234 0.000 3.146 59 W HA 0.485 5.142 4.660 -0.006 0.000 0.319 59 W C -1.176 175.132 176.519 -0.352 0.000 1.258 59 W CA -1.015 56.178 57.345 -0.253 0.000 1.189 59 W CB 0.576 29.980 29.460 -0.093 0.000 1.412 59 W HN -0.068 nan 8.180 nan 0.000 0.567 60 E N 2.430 122.523 120.200 -0.179 0.000 2.220 60 E HA 0.165 4.509 4.350 -0.010 0.000 0.256 60 E C 0.709 177.331 176.600 0.037 0.000 0.881 60 E CA -0.325 55.937 56.400 -0.230 0.000 0.766 60 E CB 2.326 31.838 29.700 -0.312 0.000 1.187 60 E HN 0.542 nan 8.360 nan 0.000 0.419 61 K N 2.058 122.461 120.400 0.006 0.000 2.057 61 K HA -0.154 4.160 4.320 -0.010 0.000 0.207 61 K C 1.766 178.445 176.600 0.131 0.000 1.049 61 K CA 2.020 58.417 56.287 0.182 0.000 0.931 61 K CB 0.047 32.615 32.500 0.113 0.000 0.714 61 K HN 0.508 nan 8.250 nan 0.000 0.440 62 S N -0.141 115.607 115.700 0.080 0.000 2.402 62 S HA -0.114 4.350 4.470 -0.010 0.000 0.229 62 S C 1.838 176.496 174.600 0.096 0.000 1.021 62 S CA 1.418 59.668 58.200 0.083 0.000 0.974 62 S CB -0.192 63.052 63.200 0.073 0.000 0.800 62 S HN 0.397 nan 8.310 nan 0.000 0.484 63 S N -0.178 115.572 115.700 0.082 0.000 2.539 63 S HA 0.364 4.828 4.470 -0.010 0.000 0.221 63 S C 0.761 175.442 174.600 0.135 0.000 0.987 63 S CA 0.443 58.713 58.200 0.117 0.000 0.929 63 S CB -0.052 63.170 63.200 0.037 0.000 0.832 63 S HN 0.870 nan 8.310 nan 0.000 0.492 64 S N 0.797 116.564 115.700 0.111 0.000 3.635 64 S HA -0.184 4.281 4.470 -0.010 0.000 0.328 64 S C 0.012 174.643 174.600 0.053 0.000 1.135 64 S CA 0.334 58.608 58.200 0.122 0.000 0.942 64 S CB -1.505 61.787 63.200 0.153 0.000 0.930 64 S HN 0.794 nan 8.310 nan 0.000 0.512 65 R N 0.056 120.520 120.500 -0.060 0.000 2.540 65 R HA 0.730 5.065 4.340 -0.010 0.000 0.287 65 R C -0.512 175.766 176.300 -0.036 0.000 0.980 65 R CA -0.648 55.346 56.100 -0.178 0.000 0.966 65 R CB 1.774 31.806 30.300 -0.446 0.000 1.106 65 R HN 0.161 nan 8.270 nan 0.000 0.480 66 V N 1.369 121.275 119.914 -0.013 0.000 2.709 66 V HA 0.484 4.598 4.120 -0.010 0.000 0.308 66 V C -0.221 175.923 176.094 0.082 0.000 1.062 66 V CA -1.062 61.296 62.300 0.097 0.000 0.901 66 V CB 1.884 33.790 31.823 0.138 0.000 1.003 66 V HN 0.947 nan 8.190 nan 0.000 0.425 67 A N 3.787 126.695 122.820 0.147 0.000 2.354 67 A HA 0.549 4.863 4.320 -0.010 0.000 0.269 67 A C 0.228 177.970 177.584 0.264 0.000 1.109 67 A CA -0.389 51.743 52.037 0.159 0.000 0.800 67 A CB 0.020 19.126 19.000 0.177 0.000 1.045 67 A HN 1.056 nan 8.150 nan 0.000 0.489 68 N N 0.046 118.826 118.700 0.133 0.000 2.487 68 N HA 0.744 5.478 4.740 -0.010 0.000 0.292 68 N C -0.791 174.792 175.510 0.122 0.000 1.108 68 N CA -0.526 52.552 53.050 0.047 0.000 0.956 68 N CB 1.273 39.714 38.487 -0.077 0.000 1.176 68 N HN 0.602 nan 8.380 nan 0.000 0.484 69 F N -1.683 118.309 119.950 0.071 0.000 2.662 69 F HA 0.493 5.014 4.527 -0.009 0.000 0.312 69 F C -1.326 174.395 175.800 -0.131 0.000 1.113 69 F CA -1.070 56.859 58.000 -0.117 0.000 0.951 69 F CB 1.774 40.727 39.000 -0.079 0.000 1.344 69 F HN 0.604 nan 8.300 nan 0.000 0.462 70 Q N 1.593 121.377 119.800 -0.026 0.000 2.289 70 Q HA 0.579 4.913 4.340 -0.010 0.000 0.270 70 Q C -2.024 173.935 176.000 -0.069 0.000 1.038 70 Q CA -0.597 55.194 55.803 -0.019 0.000 0.812 70 Q CB 2.298 30.976 28.738 -0.101 0.000 1.300 70 Q HN 0.971 nan 8.270 nan 0.000 0.427 71 S N 3.233 119.015 115.700 0.136 0.000 2.659 71 S HA 0.348 4.812 4.470 -0.010 0.000 0.312 71 S C -1.514 173.233 174.600 0.246 0.000 1.114 71 S CA -0.434 57.923 58.200 0.263 0.000 1.063 71 S CB 1.485 64.781 63.200 0.160 0.000 0.996 71 S HN 0.671 nan 8.310 nan 0.000 0.478 72 Q N 4.314 124.302 119.800 0.314 0.000 2.333 72 Q HA 0.728 5.062 4.340 -0.010 0.000 0.267 72 Q C -1.335 174.935 176.000 0.450 0.000 1.012 72 Q CA -0.765 55.150 55.803 0.186 0.000 0.824 72 Q CB 0.926 29.719 28.738 0.092 0.000 1.290 72 Q HN 0.699 nan 8.270 nan 0.000 0.449 73 F N -0.121 119.983 119.950 0.256 0.000 2.741 73 F HA 0.764 5.285 4.527 -0.010 0.000 0.313 73 F C -1.409 174.486 175.800 0.157 0.000 1.153 73 F CA -0.976 57.187 58.000 0.272 0.000 0.931 73 F CB 1.193 40.373 39.000 0.300 0.000 1.335 73 F HN 0.399 nan 8.300 nan 0.000 0.460 74 S N 1.111 117.039 115.700 0.381 0.000 2.541 74 S HA 0.908 5.372 4.470 -0.010 0.000 0.280 74 S C -1.325 173.448 174.600 0.288 0.000 1.112 74 S CA -0.616 57.695 58.200 0.185 0.000 0.925 74 S CB 1.983 65.233 63.200 0.084 0.000 1.067 74 S HN 1.434 nan 8.310 nan 0.000 0.479 75 F N -0.726 119.268 119.950 0.074 0.000 2.685 75 F HA 0.919 5.440 4.527 -0.010 0.000 0.315 75 F C -0.819 175.026 175.800 0.074 0.000 1.126 75 F CA -0.756 57.272 58.000 0.047 0.000 0.950 75 F CB 1.272 40.271 39.000 -0.002 0.000 1.360 75 F HN 0.839 nan 8.300 nan 0.000 0.469 76 S N 1.268 117.116 115.700 0.246 0.000 2.546 76 S HA 0.854 5.318 4.470 -0.010 0.000 0.274 76 S C -1.655 173.097 174.600 0.252 0.000 1.121 76 S CA -0.861 57.435 58.200 0.159 0.000 0.887 76 S CB 1.801 65.059 63.200 0.097 0.000 1.094 76 S HN 0.876 nan 8.310 nan 0.000 0.474 77 L N 1.275 122.623 121.223 0.208 0.000 2.362 77 L HA 0.882 5.216 4.340 -0.010 0.000 0.275 77 L C 0.010 176.914 176.870 0.056 0.000 0.998 77 L CA -0.752 54.160 54.840 0.119 0.000 0.820 77 L CB 1.806 43.970 42.059 0.174 0.000 1.270 77 L HN 0.982 nan 8.230 nan 0.000 0.415 78 K N 1.165 121.572 120.400 0.013 0.000 2.427 78 K HA 0.842 5.156 4.320 -0.010 0.000 0.252 78 K C -0.928 175.676 176.600 0.006 0.000 0.931 78 K CA -0.645 55.651 56.287 0.016 0.000 0.793 78 K CB 2.233 34.751 32.500 0.030 0.000 1.211 78 K HN 0.549 nan 8.250 nan 0.000 0.426 79 S N 1.890 117.590 115.700 0.001 0.000 2.548 79 S HA 0.581 5.045 4.470 -0.010 0.000 0.278 79 S C -2.353 172.237 174.600 -0.017 0.000 1.150 79 S CA -0.614 57.581 58.200 -0.009 0.000 0.907 79 S CB 1.910 65.071 63.200 -0.064 0.000 1.108 79 S HN 0.410 nan 8.310 nan 0.000 0.459 80 P HA 0.141 nan 4.420 nan 0.000 0.221 80 P C -0.220 177.058 177.300 -0.037 0.000 1.150 80 P CA 0.682 63.784 63.100 0.003 0.000 0.800 80 P CB 0.083 31.814 31.700 0.052 0.000 0.787 81 L N -1.272 119.889 121.223 -0.103 0.000 2.399 81 L HA 0.179 4.513 4.340 -0.010 0.000 0.266 81 L C 1.475 178.298 176.870 -0.078 0.000 1.114 81 L CA -0.213 54.554 54.840 -0.121 0.000 0.804 81 L CB 0.884 42.794 42.059 -0.247 0.000 1.146 81 L HN -0.225 nan 8.230 nan 0.000 0.451 82 S N -0.063 115.607 115.700 -0.050 0.000 2.470 82 S HA -0.015 4.449 4.470 -0.010 0.000 0.225 82 S C 0.726 175.321 174.600 -0.009 0.000 1.006 82 S CA 0.261 58.445 58.200 -0.027 0.000 0.934 82 S CB -0.190 63.001 63.200 -0.016 0.000 0.778 82 S HN 0.753 nan 8.310 nan 0.000 0.517 83 N N 1.970 120.664 118.700 -0.010 0.000 3.170 83 N HA 0.216 4.950 4.740 -0.010 0.000 0.305 83 N C 0.104 175.640 175.510 0.043 0.000 1.499 83 N CA -0.256 52.823 53.050 0.048 0.000 1.110 83 N CB 0.419 38.952 38.487 0.077 0.000 1.390 83 N HN 0.124 nan 8.380 nan 0.000 0.508 84 G N -0.015 108.790 108.800 0.008 0.000 2.554 84 G HA2 0.483 4.437 3.960 -0.010 0.000 0.238 84 G HA3 0.483 4.437 3.960 -0.010 0.000 0.238 84 G C -0.484 174.463 174.900 0.078 0.000 1.259 84 G CA -0.181 44.902 45.100 -0.028 0.000 0.843 84 G HN 0.637 nan 8.290 nan 0.000 0.582 85 A N 0.764 123.607 122.820 0.040 0.000 2.594 85 A HA 0.699 5.013 4.320 -0.010 0.000 0.291 85 A C 0.177 177.893 177.584 0.221 0.000 1.105 85 A CA -0.542 51.558 52.037 0.104 0.000 0.694 85 A CB 1.444 20.312 19.000 -0.219 0.000 1.291 85 A HN 0.513 nan 8.150 nan 0.000 0.410 86 D N -0.487 120.081 120.400 0.280 0.000 2.423 86 D HA 0.395 5.029 4.640 -0.010 0.000 0.212 86 D C 0.698 177.188 176.300 0.317 0.000 1.060 86 D CA 1.558 55.697 54.000 0.233 0.000 0.872 86 D CB 1.260 42.140 40.800 0.133 0.000 1.012 86 D HN 1.184 nan 8.370 nan 0.000 0.503 87 G N 0.936 109.976 108.800 0.399 0.000 2.359 87 G HA2 0.145 4.100 3.960 -0.010 0.000 0.314 87 G HA3 0.145 4.100 3.960 -0.010 0.000 0.314 87 G C -1.888 173.100 174.900 0.146 0.000 1.364 87 G CA -0.783 44.524 45.100 0.344 0.000 0.978 87 G HN 0.088 nan 8.290 nan 0.000 0.615 88 I N 0.035 120.688 120.570 0.138 0.000 2.785 88 I HA 0.856 5.020 4.170 -0.010 0.000 0.302 88 I C -0.173 175.982 176.117 0.064 0.000 1.069 88 I CA -1.004 60.277 61.300 -0.032 0.000 1.045 88 I CB 1.956 39.806 38.000 -0.250 0.000 1.236 88 I HN 1.526 nan 8.210 nan 0.000 0.429 89 A N 5.707 128.557 122.820 0.049 0.000 2.486 89 A HA 0.595 4.909 4.320 -0.010 0.000 0.300 89 A C -1.637 176.006 177.584 0.098 0.000 1.048 89 A CA -0.423 51.690 52.037 0.127 0.000 0.696 89 A CB 1.196 20.208 19.000 0.021 0.000 1.278 89 A HN 0.627 nan 8.150 nan 0.000 0.405 90 F N 3.498 123.407 119.950 -0.067 0.000 2.404 90 F HA 0.756 5.276 4.527 -0.011 0.000 0.345 90 F C -0.801 174.923 175.800 -0.128 0.000 1.110 90 F CA -1.371 56.326 58.000 -0.504 0.000 1.130 90 F CB 0.629 39.365 39.000 -0.441 0.000 1.129 90 F HN 0.586 nan 8.300 nan 0.000 0.500 91 F N 5.153 124.347 119.950 -1.259 0.000 2.643 91 F HA 0.818 5.340 4.527 -0.008 0.000 0.314 91 F C -1.988 173.252 175.800 -0.932 0.000 1.096 91 F CA -2.122 55.339 58.000 -0.899 0.000 0.953 91 F CB 1.038 39.732 39.000 -0.510 0.000 1.345 91 F HN 0.289 nan 8.300 nan 0.000 0.468 92 I N 2.039 122.269 120.570 -0.567 0.000 2.499 92 I HA 0.834 4.998 4.170 -0.010 0.000 0.288 92 I C -0.491 175.496 176.117 -0.216 0.000 1.048 92 I CA -0.889 60.114 61.300 -0.495 0.000 1.062 92 I CB 1.593 39.378 38.000 -0.359 0.000 1.238 92 I HN 1.073 nan 8.210 nan 0.000 0.426 93 A N 6.540 129.241 122.820 -0.197 0.000 2.581 93 A HA 0.866 5.180 4.320 -0.010 0.000 0.290 93 A C -3.012 174.545 177.584 -0.046 0.000 1.119 93 A CA -1.556 50.448 52.037 -0.055 0.000 0.670 93 A CB 1.400 20.436 19.000 0.061 0.000 1.280 93 A HN 0.384 nan 8.150 nan 0.000 0.425 94 P HA 0.185 nan 4.420 nan 0.000 0.268 94 P C -1.998 175.295 177.300 -0.013 0.000 1.208 94 P CA -0.590 62.514 63.100 0.007 0.000 0.777 94 P CB 0.255 31.962 31.700 0.011 0.000 0.875 95 P HA -0.193 nan 4.420 nan 0.000 0.217 95 P C 0.569 177.846 177.300 -0.038 0.000 1.148 95 P CA 1.565 64.650 63.100 -0.026 0.000 0.828 95 P CB -0.233 31.455 31.700 -0.020 0.000 0.783 96 D N -2.391 117.991 120.400 -0.031 0.000 2.325 96 D HA -0.012 4.622 4.640 -0.010 0.000 0.234 96 D C 0.294 176.578 176.300 -0.027 0.000 1.122 96 D CA 0.057 54.037 54.000 -0.034 0.000 0.850 96 D CB -1.346 39.435 40.800 -0.033 0.000 0.921 96 D HN -0.020 nan 8.370 nan 0.000 0.513 97 T N 0.450 114.993 114.554 -0.019 0.000 2.946 97 T HA 0.314 4.658 4.350 -0.010 0.000 0.311 97 T C 0.140 174.834 174.700 -0.011 0.000 1.063 97 T CA 0.367 62.462 62.100 -0.009 0.000 1.139 97 T CB 0.340 69.232 68.868 0.040 0.000 0.994 97 T HN 0.445 nan 8.240 nan 0.000 0.547 98 T N 2.131 116.666 114.554 -0.033 0.000 2.864 98 T HA 0.556 4.900 4.350 -0.010 0.000 0.299 98 T C -0.057 174.601 174.700 -0.070 0.000 1.166 98 T CA -1.008 61.069 62.100 -0.038 0.000 1.007 98 T CB 0.695 69.541 68.868 -0.035 0.000 1.219 98 T HN 0.564 nan 8.240 nan 0.000 0.506 99 I N 2.613 123.141 120.570 -0.071 0.000 2.664 99 I HA 0.187 4.351 4.170 -0.010 0.000 0.284 99 I C -2.008 174.057 176.117 -0.086 0.000 1.154 99 I CA -1.454 59.787 61.300 -0.099 0.000 1.402 99 I CB 0.044 37.996 38.000 -0.079 0.000 1.395 99 I HN 0.472 nan 8.210 nan 0.000 0.545 100 P HA 0.013 nan 4.420 nan 0.000 0.269 100 P C -0.258 177.010 177.300 -0.054 0.000 1.209 100 P CA -0.240 62.814 63.100 -0.078 0.000 0.776 100 P CB 0.630 32.274 31.700 -0.093 0.000 0.876 101 S N 2.042 117.719 115.700 -0.037 0.000 2.525 101 S HA 0.337 4.801 4.470 -0.010 0.000 0.285 101 S C 1.329 175.919 174.600 -0.018 0.000 1.283 101 S CA 0.783 58.968 58.200 -0.026 0.000 1.072 101 S CB -1.253 61.935 63.200 -0.019 0.000 0.867 101 S HN 0.890 nan 8.310 nan 0.000 0.492 102 G N 3.307 112.098 108.800 -0.015 0.000 2.160 102 G HA2 -0.273 3.681 3.960 -0.010 0.000 0.251 102 G HA3 -0.273 3.681 3.960 -0.010 0.000 0.251 102 G C 0.519 175.419 174.900 0.001 0.000 1.008 102 G CA 0.588 45.686 45.100 -0.003 0.000 0.724 102 G HN 1.539 nan 8.290 nan 0.000 0.514 103 S N -0.517 115.172 115.700 -0.017 0.000 2.710 103 S HA 0.541 5.005 4.470 -0.010 0.000 0.224 103 S C 1.418 176.009 174.600 -0.015 0.000 0.948 103 S CA 0.624 58.812 58.200 -0.018 0.000 0.949 103 S CB 0.555 63.719 63.200 -0.061 0.000 0.778 103 S HN 1.441 nan 8.310 nan 0.000 0.498 104 G N 0.579 109.376 108.800 -0.005 0.000 2.611 104 G HA2 0.497 4.452 3.960 -0.010 0.000 0.273 104 G HA3 0.497 4.452 3.960 -0.010 0.000 0.273 104 G C 0.902 175.819 174.900 0.027 0.000 1.305 104 G CA -0.151 44.947 45.100 -0.004 0.000 1.010 104 G HN 1.098 nan 8.290 nan 0.000 0.509 105 G N -0.448 108.363 108.800 0.019 0.000 2.634 105 G HA2 -0.033 3.921 3.960 -0.010 0.000 0.309 105 G HA3 -0.033 3.921 3.960 -0.010 0.000 0.309 105 G C 1.560 176.523 174.900 0.104 0.000 1.265 105 G CA 1.077 46.200 45.100 0.038 0.000 0.998 105 G HN 1.842 nan 8.290 nan 0.000 0.551 106 G N -0.268 108.652 108.800 0.201 0.000 2.586 106 G HA2 0.190 4.145 3.960 -0.010 0.000 0.215 106 G HA3 0.190 4.145 3.960 -0.010 0.000 0.215 106 G C 1.584 176.691 174.900 0.345 0.000 1.128 106 G CA 1.130 46.451 45.100 0.368 0.000 0.774 106 G HN 0.671 nan 8.290 nan 0.000 0.543 107 L N -0.235 121.100 121.223 0.185 0.000 2.591 107 L HA 0.305 4.639 4.340 -0.010 0.000 0.228 107 L C 1.160 178.069 176.870 0.066 0.000 1.133 107 L CA -0.158 54.726 54.840 0.073 0.000 0.880 107 L CB -0.101 41.984 42.059 0.043 0.000 1.033 107 L HN 0.135 nan 8.230 nan 0.000 0.450 108 L N 0.296 121.546 121.223 0.044 0.000 4.312 108 L HA -0.329 4.005 4.340 -0.010 0.000 0.427 108 L C 1.195 177.985 176.870 -0.135 0.000 1.149 108 L CA 0.484 55.302 54.840 -0.036 0.000 0.978 108 L CB -2.413 39.638 42.059 -0.015 0.000 1.963 108 L HN 0.572 nan 8.230 nan 0.000 0.970 109 G N -1.027 107.700 108.800 -0.122 0.000 2.143 109 G HA2 -0.317 3.638 3.960 -0.010 0.000 0.248 109 G HA3 -0.317 3.638 3.960 -0.010 0.000 0.248 109 G C 0.571 175.280 174.900 -0.318 0.000 0.991 109 G CA 0.462 45.449 45.100 -0.188 0.000 0.689 109 G HN 0.416 nan 8.290 nan 0.000 0.522 110 L N -2.228 118.796 121.223 -0.332 0.000 2.577 110 L HA 0.488 4.822 4.340 -0.010 0.000 0.225 110 L C 0.641 177.058 176.870 -0.755 0.000 1.053 110 L CA 0.231 54.685 54.840 -0.643 0.000 0.866 110 L CB 0.214 41.813 42.059 -0.766 0.000 1.132 110 L HN 0.143 nan 8.230 nan 0.000 0.486 111 F N -0.242 119.578 119.950 -0.217 0.000 2.577 111 F HA 0.667 5.189 4.527 -0.009 0.000 0.318 111 F C 0.363 176.075 175.800 -0.147 0.000 1.065 111 F CA -1.189 56.700 58.000 -0.186 0.000 0.929 111 F CB 1.167 40.032 39.000 -0.226 0.000 1.237 111 F HN -0.291 nan 8.300 nan 0.000 0.468 112 A N 2.292 125.157 122.820 0.075 0.000 2.327 112 A HA 0.546 4.860 4.320 -0.010 0.000 0.283 112 A C -1.986 175.610 177.584 0.021 0.000 1.127 112 A CA -1.419 50.631 52.037 0.023 0.000 0.810 112 A CB 0.430 19.433 19.000 0.005 0.000 1.066 112 A HN 0.602 nan 8.150 nan 0.000 0.492 113 P HA -0.181 nan 4.420 nan 0.000 0.216 113 P C 1.662 178.965 177.300 0.005 0.000 1.157 113 P CA 2.212 65.321 63.100 0.014 0.000 0.880 113 P CB 0.157 31.876 31.700 0.031 0.000 0.791 114 G N -1.549 107.256 108.800 0.008 0.000 2.471 114 G HA2 -0.175 3.779 3.960 -0.010 0.000 0.219 114 G HA3 -0.175 3.779 3.960 -0.010 0.000 0.219 114 G C 1.074 175.972 174.900 -0.003 0.000 1.125 114 G CA 1.573 46.676 45.100 0.005 0.000 0.775 114 G HN 0.424 nan 8.290 nan 0.000 0.548 115 T N -3.419 111.132 114.554 -0.005 0.000 3.145 115 T HA 0.595 4.939 4.350 -0.010 0.000 0.281 115 T C 2.036 176.719 174.700 -0.028 0.000 1.003 115 T CA 0.864 62.961 62.100 -0.006 0.000 0.901 115 T CB 0.787 69.664 68.868 0.016 0.000 1.112 115 T HN 0.210 nan 8.240 nan 0.000 0.535 116 A N 2.085 124.851 122.820 -0.090 0.000 1.986 116 A HA -0.124 4.190 4.320 -0.010 0.000 0.220 116 A C 2.064 179.374 177.584 -0.457 0.000 1.171 116 A CA 1.321 53.187 52.037 -0.286 0.000 0.640 116 A CB -0.474 18.279 19.000 -0.412 0.000 0.811 116 A HN 0.646 nan 8.150 nan 0.000 0.451 117 Q N -1.018 118.621 119.800 -0.268 0.000 2.155 117 Q HA 0.125 4.459 4.340 -0.010 0.000 0.220 117 Q C -0.329 175.598 176.000 -0.122 0.000 0.819 117 Q CA -0.358 55.305 55.803 -0.233 0.000 1.032 117 Q CB 0.312 28.956 28.738 -0.157 0.000 1.151 117 Q HN 0.484 nan 8.270 nan 0.000 0.487 118 N N 1.489 120.139 118.700 -0.082 0.000 2.558 118 N HA 0.011 4.745 4.740 -0.010 0.000 0.233 118 N C 0.835 176.336 175.510 -0.014 0.000 1.038 118 N CA 0.207 53.237 53.050 -0.034 0.000 0.934 118 N CB 1.252 39.731 38.487 -0.014 0.000 1.175 118 N HN 0.151 nan 8.380 nan 0.000 0.512 119 T N -0.689 113.855 114.554 -0.017 0.000 2.929 119 T HA -0.155 4.189 4.350 -0.010 0.000 0.271 119 T C 1.521 176.234 174.700 0.021 0.000 1.085 119 T CA 1.462 63.564 62.100 0.004 0.000 1.125 119 T CB -0.171 68.696 68.868 -0.001 0.000 0.874 119 T HN 0.399 nan 8.240 nan 0.000 0.494 120 S N 0.275 115.984 115.700 0.016 0.000 2.575 120 S HA 0.585 5.050 4.470 -0.010 0.000 0.215 120 S C 1.768 176.381 174.600 0.022 0.000 0.966 120 S CA -0.051 58.161 58.200 0.020 0.000 0.911 120 S CB 0.003 63.212 63.200 0.016 0.000 0.780 120 S HN 0.657 nan 8.310 nan 0.000 0.514 121 A N 1.228 124.062 122.820 0.024 0.000 2.390 121 A HA 0.417 4.731 4.320 -0.010 0.000 0.232 121 A C 0.416 178.019 177.584 0.031 0.000 1.233 121 A CA -0.491 51.561 52.037 0.024 0.000 0.907 121 A CB 0.108 19.120 19.000 0.020 0.000 0.967 121 A HN 0.437 nan 8.150 nan 0.000 0.512 122 N N -0.138 118.589 118.700 0.045 0.000 2.312 122 N HA 0.437 5.171 4.740 -0.010 0.000 0.296 122 N C -1.232 174.296 175.510 0.030 0.000 1.193 122 N CA -0.329 52.747 53.050 0.044 0.000 0.773 122 N CB 1.350 39.913 38.487 0.126 0.000 1.435 122 N HN 0.205 nan 8.380 nan 0.000 0.484 123 Q N 1.131 120.930 119.800 -0.001 0.000 2.891 123 Q HA 0.485 4.819 4.340 -0.010 0.000 0.242 123 Q C -1.646 174.339 176.000 -0.024 0.000 0.959 123 Q CA -0.356 55.451 55.803 0.007 0.000 0.707 123 Q CB 1.966 30.716 28.738 0.019 0.000 1.283 123 Q HN 0.329 nan 8.270 nan 0.000 0.480 124 V N 2.855 122.757 119.914 -0.020 0.000 3.023 124 V HA 0.555 4.669 4.120 -0.010 0.000 0.294 124 V C -1.960 174.130 176.094 -0.006 0.000 1.324 124 V CA -0.479 61.792 62.300 -0.048 0.000 0.979 124 V CB 2.226 33.932 31.823 -0.195 0.000 1.093 124 V HN 0.608 nan 8.190 nan 0.000 0.434 125 I N 5.474 126.036 120.570 -0.013 0.000 2.466 125 I HA 0.879 5.043 4.170 -0.010 0.000 0.289 125 I C -0.007 176.109 176.117 -0.002 0.000 1.026 125 I CA -0.450 60.857 61.300 0.013 0.000 1.078 125 I CB 1.864 39.876 38.000 0.020 0.000 1.249 125 I HN 0.898 nan 8.210 nan 0.000 0.429 126 A N 5.592 128.434 122.820 0.037 0.000 2.556 126 A HA 0.846 5.160 4.320 -0.010 0.000 0.294 126 A C -1.433 176.207 177.584 0.093 0.000 1.091 126 A CA -0.529 51.532 52.037 0.039 0.000 0.704 126 A CB 2.089 21.097 19.000 0.013 0.000 1.300 126 A HN 0.352 nan 8.150 nan 0.000 0.406 127 V N 2.414 122.424 119.914 0.160 0.000 2.350 127 V HA 0.389 4.503 4.120 -0.010 0.000 0.285 127 V C -0.141 175.980 176.094 0.045 0.000 1.014 127 V CA -0.352 62.026 62.300 0.131 0.000 0.831 127 V CB 1.041 33.062 31.823 0.330 0.000 1.000 127 V HN 1.000 nan 8.190 nan 0.000 0.433 128 E N 4.209 124.331 120.200 -0.129 0.000 2.214 128 E HA 0.652 4.996 4.350 -0.010 0.000 0.274 128 E C -1.573 174.730 176.600 -0.494 0.000 0.977 128 E CA -0.710 55.616 56.400 -0.124 0.000 0.827 128 E CB 1.715 31.405 29.700 -0.015 0.000 1.130 128 E HN 0.398 nan 8.360 nan 0.000 0.394 129 F N 1.702 121.577 119.950 -0.125 0.000 2.443 129 F HA 0.229 4.750 4.527 -0.010 0.000 0.369 129 F C -0.387 175.402 175.800 -0.017 0.000 1.090 129 F CA -0.962 56.860 58.000 -0.296 0.000 1.129 129 F CB 1.246 40.005 39.000 -0.401 0.000 1.367 129 F HN 0.444 nan 8.300 nan 0.000 0.465 130 D N 1.645 122.056 120.400 0.019 0.000 2.317 130 D HA 0.174 4.808 4.640 -0.010 0.000 0.234 130 D C 0.977 177.420 176.300 0.238 0.000 1.112 130 D CA -0.020 54.011 54.000 0.051 0.000 0.840 130 D CB 1.483 42.105 40.800 -0.297 0.000 1.078 130 D HN 0.558 nan 8.370 nan 0.000 0.486 131 T N 0.766 115.563 114.554 0.405 0.000 3.040 131 T HA 0.197 4.541 4.350 -0.010 0.000 0.250 131 T C 0.396 175.374 174.700 0.462 0.000 1.058 131 T CA -0.328 62.029 62.100 0.428 0.000 0.988 131 T CB -0.086 69.006 68.868 0.373 0.000 0.993 131 T HN 0.202 nan 8.240 nan 0.000 0.519 132 F N 3.007 123.113 119.950 0.259 0.000 2.493 132 F HA 0.524 5.045 4.527 -0.010 0.000 0.329 132 F C -0.759 175.136 175.800 0.158 0.000 1.126 132 F CA -2.005 56.053 58.000 0.096 0.000 0.937 132 F CB 1.589 40.615 39.000 0.043 0.000 1.146 132 F HN 0.189 nan 8.300 nan 0.000 0.442 133 Y N 3.311 123.347 120.300 -0.441 0.000 2.738 133 Y HA 0.663 5.207 4.550 -0.010 0.000 0.249 133 Y C 0.227 175.849 175.900 -0.463 0.000 1.153 133 Y CA -1.036 56.881 58.100 -0.306 0.000 1.165 133 Y CB -1.018 37.362 38.460 -0.133 0.000 1.235 133 Y HN 0.567 nan 8.280 nan 0.000 0.559 134 A N 1.920 124.138 122.820 -1.003 0.000 2.573 134 A HA 0.014 4.328 4.320 -0.010 0.000 0.250 134 A C 1.129 178.513 177.584 -0.333 0.000 1.049 134 A CA 0.027 51.686 52.037 -0.630 0.000 0.767 134 A CB 0.403 19.062 19.000 -0.568 0.000 0.965 134 A HN 0.539 nan 8.150 nan 0.000 0.514 135 Q N 1.557 121.216 119.800 -0.237 0.000 2.500 135 Q HA -0.142 4.192 4.340 -0.010 0.000 0.213 135 Q C 1.150 177.043 176.000 -0.179 0.000 0.974 135 Q CA 1.489 57.171 55.803 -0.201 0.000 0.918 135 Q CB -0.046 28.611 28.738 -0.136 0.000 0.980 135 Q HN 1.005 nan 8.270 nan 0.000 0.505 136 D N -0.864 119.450 120.400 -0.143 0.000 2.213 136 D HA -0.073 4.561 4.640 -0.010 0.000 0.205 136 D C 1.561 177.801 176.300 -0.099 0.000 0.961 136 D CA 1.320 55.263 54.000 -0.095 0.000 0.853 136 D CB 0.029 40.798 40.800 -0.053 0.000 0.967 136 D HN 0.186 nan 8.370 nan 0.000 0.496 137 S N -0.521 115.113 115.700 -0.109 0.000 2.527 137 S HA 0.091 4.555 4.470 -0.010 0.000 0.227 137 S C 0.945 175.342 174.600 -0.338 0.000 1.059 137 S CA -0.448 57.695 58.200 -0.094 0.000 0.919 137 S CB -0.267 62.967 63.200 0.057 0.000 0.805 137 S HN 0.112 nan 8.310 nan 0.000 0.500 138 N N 2.727 121.125 118.700 -0.503 0.000 3.040 138 N HA 0.151 4.885 4.740 -0.010 0.000 0.305 138 N C 0.497 175.310 175.510 -1.163 0.000 1.611 138 N CA 0.465 52.817 53.050 -1.163 0.000 1.049 138 N CB 1.015 39.162 38.487 -0.567 0.000 1.342 138 N HN 0.572 nan 8.380 nan 0.000 0.497 139 T N -2.188 111.797 114.554 -0.949 0.000 2.897 139 T HA -0.146 4.198 4.350 -0.010 0.000 0.271 139 T C 1.497 176.000 174.700 -0.328 0.000 1.084 139 T CA 0.730 62.556 62.100 -0.457 0.000 1.123 139 T CB -0.408 68.341 68.868 -0.199 0.000 0.865 139 T HN 0.647 nan 8.240 nan 0.000 0.496 140 W N 1.107 122.381 121.300 -0.044 0.000 3.003 140 W HA 0.454 5.109 4.660 -0.009 0.000 0.257 140 W C -0.415 176.046 176.519 -0.097 0.000 1.308 140 W CA -0.917 56.385 57.345 -0.073 0.000 1.529 140 W CB -0.304 29.104 29.460 -0.087 0.000 1.115 140 W HN -0.076 nan 8.180 nan 0.000 0.659 141 D N 3.174 123.403 120.400 -0.285 0.000 2.313 141 D HA 0.160 4.794 4.640 -0.010 0.000 0.247 141 D C -1.819 174.305 176.300 -0.294 0.000 1.094 141 D CA -1.706 52.190 54.000 -0.173 0.000 0.925 141 D CB 0.800 41.564 40.800 -0.059 0.000 1.188 141 D HN -0.108 nan 8.370 nan 0.000 0.430 142 P HA 0.072 nan 4.420 nan 0.000 0.274 142 P C -0.231 176.643 177.300 -0.710 0.000 1.246 142 P CA -0.445 62.255 63.100 -0.667 0.000 0.795 142 P CB 0.699 31.802 31.700 -0.995 0.000 1.006 143 N N 1.017 119.340 118.700 -0.628 0.000 3.303 143 N HA 0.152 4.886 4.740 -0.010 0.000 0.304 143 N C -1.208 173.984 175.510 -0.530 0.000 1.302 143 N CA -0.224 52.629 53.050 -0.329 0.000 1.213 143 N CB -1.193 37.261 38.487 -0.055 0.000 1.481 143 N HN 0.308 nan 8.380 nan 0.000 0.546 144 Y N -2.829 116.928 120.300 -0.906 0.000 2.717 144 Y HA 0.404 4.948 4.550 -0.010 0.000 0.345 144 Y C -3.158 172.321 175.900 -0.703 0.000 1.187 144 Y CA -2.339 55.101 58.100 -1.099 0.000 1.128 144 Y CB -0.101 38.135 38.460 -0.375 0.000 1.360 144 Y HN -0.068 nan 8.280 nan 0.000 0.467 145 P HA 0.133 nan 4.420 nan 0.000 0.267 145 P C -0.817 176.765 177.300 0.470 0.000 1.200 145 P CA 1.054 64.282 63.100 0.214 0.000 0.772 145 P CB 0.683 32.481 31.700 0.163 0.000 0.855 146 H N 0.397 119.727 119.070 0.434 0.000 3.014 146 H HA 0.507 5.057 4.556 -0.010 0.000 0.337 146 H C -1.266 174.171 175.328 0.181 0.000 1.320 146 H CA -1.043 55.224 56.048 0.364 0.000 1.128 146 H CB 0.544 30.444 29.762 0.231 0.000 1.862 146 H HN 0.218 nan 8.280 nan 0.000 0.536 147 I N 0.921 121.528 120.570 0.062 0.000 2.377 147 I HA 0.572 4.736 4.170 -0.010 0.000 0.293 147 I C 0.376 176.442 176.117 -0.085 0.000 0.987 147 I CA -0.457 60.640 61.300 -0.338 0.000 1.185 147 I CB 1.938 39.640 38.000 -0.496 0.000 1.341 147 I HN 0.787 nan 8.210 nan 0.000 0.455 148 G N 6.150 114.869 108.800 -0.135 0.000 2.619 148 G HA2 0.720 4.674 3.960 -0.010 0.000 0.296 148 G HA3 0.720 4.674 3.960 -0.010 0.000 0.296 148 G C -1.195 173.671 174.900 -0.057 0.000 1.334 148 G CA -0.531 44.566 45.100 -0.006 0.000 0.934 148 G HN 0.441 nan 8.290 nan 0.000 0.476 149 I N 1.553 122.099 120.570 -0.041 0.000 2.339 149 I HA 0.253 4.417 4.170 -0.010 0.000 0.290 149 I C -0.995 175.070 176.117 -0.086 0.000 0.994 149 I CA -0.710 60.566 61.300 -0.040 0.000 1.191 149 I CB 1.747 39.727 38.000 -0.035 0.000 1.343 149 I HN 0.215 nan 8.210 nan 0.000 0.458 150 D N 6.564 126.947 120.400 -0.029 0.000 2.303 150 D HA 0.366 5.000 4.640 -0.010 0.000 0.236 150 D C -0.554 175.749 176.300 0.006 0.000 1.068 150 D CA -0.154 53.834 54.000 -0.019 0.000 0.830 150 D CB 2.544 43.388 40.800 0.073 0.000 1.109 150 D HN 0.036 nan 8.370 nan 0.000 0.496 151 V N 4.071 123.964 119.914 -0.036 0.000 2.305 151 V HA 0.200 4.314 4.120 -0.010 0.000 0.275 151 V C 0.229 176.346 176.094 0.038 0.000 1.020 151 V CA -0.825 61.478 62.300 0.005 0.000 0.811 151 V CB 0.592 32.399 31.823 -0.026 0.000 1.031 151 V HN 0.550 nan 8.190 nan 0.000 0.439 152 N N 1.658 120.430 118.700 0.121 0.000 2.753 152 N HA -0.180 4.554 4.740 -0.010 0.000 0.251 152 N C 0.068 175.676 175.510 0.163 0.000 1.097 152 N CA 1.619 54.773 53.050 0.173 0.000 0.786 152 N CB -0.674 37.861 38.487 0.079 0.000 1.137 152 N HN 0.784 nan 8.380 nan 0.000 0.566 153 S N -0.982 114.722 115.700 0.007 0.000 2.537 153 S HA 0.510 4.974 4.470 -0.010 0.000 0.271 153 S C 0.383 174.431 174.600 -0.919 0.000 1.148 153 S CA -0.700 57.205 58.200 -0.492 0.000 0.868 153 S CB 1.187 64.214 63.200 -0.289 0.000 1.115 153 S HN 0.029 nan 8.310 nan 0.000 0.461 154 I N 2.673 122.383 120.570 -1.433 0.000 3.111 154 I HA 0.293 4.457 4.170 -0.010 0.000 0.272 154 I C 1.025 176.719 176.117 -0.705 0.000 1.268 154 I CA 0.655 61.218 61.300 -1.228 0.000 1.467 154 I CB -0.269 36.803 38.000 -1.545 0.000 1.087 154 I HN 0.597 nan 8.210 nan 0.000 0.467 155 R N 0.854 121.051 120.500 -0.504 0.000 2.308 155 R HA 0.270 4.604 4.340 -0.010 0.000 0.325 155 R C -0.145 176.068 176.300 -0.146 0.000 1.161 155 R CA 0.035 56.025 56.100 -0.183 0.000 1.022 155 R CB -0.102 30.133 30.300 -0.108 0.000 1.091 155 R HN 0.185 nan 8.270 nan 0.000 0.497 156 S N 2.849 118.499 115.700 -0.084 0.000 2.558 156 S HA -0.062 4.402 4.470 -0.010 0.000 0.293 156 S C 1.545 176.073 174.600 -0.121 0.000 1.292 156 S CA -0.030 58.117 58.200 -0.088 0.000 1.063 156 S CB 1.027 64.212 63.200 -0.024 0.000 0.831 156 S HN 0.617 nan 8.310 nan 0.000 0.499 157 V N -0.627 119.161 119.914 -0.210 0.000 2.871 157 V HA 0.275 4.389 4.120 -0.010 0.000 0.256 157 V C 0.449 176.431 176.094 -0.187 0.000 1.082 157 V CA 1.095 63.232 62.300 -0.272 0.000 1.105 157 V CB -0.684 30.754 31.823 -0.641 0.000 0.713 157 V HN 0.645 nan 8.190 nan 0.000 0.473 158 K N 0.787 121.101 120.400 -0.144 0.000 2.557 158 K HA 0.607 4.921 4.320 -0.010 0.000 0.257 158 K C -0.679 175.927 176.600 0.009 0.000 0.933 158 K CA 0.418 56.692 56.287 -0.021 0.000 0.820 158 K CB 2.074 34.602 32.500 0.046 0.000 1.330 158 K HN 0.514 nan 8.250 nan 0.000 0.432 159 T N -0.814 113.771 114.554 0.051 0.000 2.864 159 T HA 0.772 5.117 4.350 -0.010 0.000 0.299 159 T C -1.406 173.382 174.700 0.147 0.000 1.166 159 T CA -0.844 61.313 62.100 0.095 0.000 1.007 159 T CB 1.603 70.509 68.868 0.063 0.000 1.219 159 T HN 0.457 nan 8.240 nan 0.000 0.506 160 V N 0.863 120.898 119.914 0.201 0.000 2.808 160 V HA 0.618 4.732 4.120 -0.010 0.000 0.308 160 V C -0.396 175.890 176.094 0.319 0.000 1.099 160 V CA -1.074 61.360 62.300 0.224 0.000 0.920 160 V CB 1.882 33.824 31.823 0.199 0.000 1.014 160 V HN 1.216 nan 8.190 nan 0.000 0.425 161 K N 4.595 125.149 120.400 0.258 0.000 2.448 161 K HA 0.124 4.438 4.320 -0.010 0.000 0.278 161 K C -1.233 175.598 176.600 0.384 0.000 1.009 161 K CA 0.033 56.455 56.287 0.225 0.000 0.995 161 K CB 0.503 32.903 32.500 -0.167 0.000 0.917 161 K HN 0.692 nan 8.250 nan 0.000 0.481 162 W N 3.499 124.873 121.300 0.123 0.000 2.962 162 W HA 0.351 5.005 4.660 -0.009 0.000 0.341 162 W C -1.606 174.936 176.519 0.038 0.000 1.155 162 W CA -0.782 56.520 57.345 -0.072 0.000 1.165 162 W CB 1.442 30.794 29.460 -0.179 0.000 1.435 162 W HN 0.510 nan 8.180 nan 0.000 0.546 163 D N 3.685 123.723 120.400 -0.605 0.000 2.344 163 D HA 0.207 4.841 4.640 -0.010 0.000 0.239 163 D C -0.602 175.105 176.300 -0.989 0.000 1.064 163 D CA -0.620 53.082 54.000 -0.497 0.000 0.829 163 D CB 1.768 42.539 40.800 -0.048 0.000 1.129 163 D HN 0.310 nan 8.370 nan 0.000 0.506 164 R N 2.556 122.583 120.500 -0.787 0.000 2.298 164 R HA 0.290 4.624 4.340 -0.010 0.000 0.310 164 R C -0.411 175.697 176.300 -0.320 0.000 1.068 164 R CA -0.337 55.362 56.100 -0.668 0.000 0.957 164 R CB 0.609 30.688 30.300 -0.370 0.000 1.003 164 R HN 0.307 nan 8.270 nan 0.000 0.454 165 R N 3.407 123.776 120.500 -0.217 0.000 2.388 165 R HA 0.102 4.436 4.340 -0.010 0.000 0.314 165 R C -1.177 175.075 176.300 -0.079 0.000 0.959 165 R CA -0.819 55.153 56.100 -0.213 0.000 0.851 165 R CB 1.418 31.439 30.300 -0.465 0.000 1.168 165 R HN 0.663 nan 8.270 nan 0.000 0.472 166 D N 1.123 121.486 120.400 -0.062 0.000 2.487 166 D HA 0.105 4.739 4.640 -0.010 0.000 0.243 166 D C 1.296 177.592 176.300 -0.008 0.000 1.154 166 D CA 2.058 56.047 54.000 -0.019 0.000 0.876 166 D CB 0.625 41.411 40.800 -0.024 0.000 1.161 166 D HN 0.729 nan 8.370 nan 0.000 0.478 167 G N 2.896 111.710 108.800 0.023 0.000 2.212 167 G HA2 -0.325 3.629 3.960 -0.010 0.000 0.266 167 G HA3 -0.325 3.629 3.960 -0.010 0.000 0.266 167 G C 0.263 175.185 174.900 0.037 0.000 0.978 167 G CA 0.293 45.410 45.100 0.029 0.000 0.632 167 G HN 0.590 nan 8.290 nan 0.000 0.537 168 Q N 0.787 120.611 119.800 0.040 0.000 2.241 168 Q HA 0.565 4.899 4.340 -0.010 0.000 0.254 168 Q C -0.144 175.937 176.000 0.134 0.000 0.917 168 Q CA -0.278 55.568 55.803 0.071 0.000 0.919 168 Q CB 1.433 30.176 28.738 0.008 0.000 1.237 168 Q HN 0.260 nan 8.270 nan 0.000 0.434 169 S N 2.067 117.825 115.700 0.096 0.000 2.549 169 S HA 0.225 4.689 4.470 -0.010 0.000 0.279 169 S C -0.537 174.040 174.600 -0.039 0.000 1.321 169 S CA -0.501 57.702 58.200 0.004 0.000 1.054 169 S CB 0.359 63.568 63.200 0.014 0.000 0.899 169 S HN 0.364 nan 8.310 nan 0.000 0.497 170 L N 4.448 125.448 121.223 -0.370 0.000 2.296 170 L HA 0.449 4.783 4.340 -0.010 0.000 0.286 170 L C -0.478 176.127 176.870 -0.441 0.000 1.023 170 L CA -0.237 54.270 54.840 -0.554 0.000 0.812 170 L CB 0.894 42.417 42.059 -0.894 0.000 1.223 170 L HN 0.477 nan 8.230 nan 0.000 0.421 171 N N 4.068 122.605 118.700 -0.272 0.000 2.434 171 N HA 0.448 5.182 4.740 -0.010 0.000 0.272 171 N C -1.224 174.137 175.510 -0.249 0.000 1.040 171 N CA -0.180 52.752 53.050 -0.198 0.000 0.956 171 N CB 2.003 40.431 38.487 -0.098 0.000 1.108 171 N HN 0.374 nan 8.380 nan 0.000 0.481 172 V N 2.849 122.526 119.914 -0.395 0.000 2.680 172 V HA 0.470 4.584 4.120 -0.010 0.000 0.309 172 V C -0.466 175.362 176.094 -0.445 0.000 1.052 172 V CA -0.882 61.129 62.300 -0.481 0.000 0.908 172 V CB 2.131 33.420 31.823 -0.891 0.000 1.001 172 V HN 0.412 nan 8.190 nan 0.000 0.431 173 L N 5.215 126.312 121.223 -0.209 0.000 2.372 173 L HA 0.753 5.087 4.340 -0.010 0.000 0.274 173 L C -0.868 175.993 176.870 -0.015 0.000 0.988 173 L CA -0.097 54.681 54.840 -0.103 0.000 0.833 173 L CB 1.824 43.852 42.059 -0.050 0.000 1.236 173 L HN 0.459 nan 8.230 nan 0.000 0.410 174 V N 3.739 123.681 119.914 0.046 0.000 2.448 174 V HA 0.761 4.875 4.120 -0.010 0.000 0.295 174 V C -0.021 176.169 176.094 0.160 0.000 1.025 174 V CA -0.191 62.207 62.300 0.164 0.000 0.859 174 V CB 1.857 33.854 31.823 0.289 0.000 0.988 174 V HN 0.880 nan 8.190 nan 0.000 0.431 175 T N 1.772 116.379 114.554 0.088 0.000 2.900 175 T HA 0.767 5.111 4.350 -0.010 0.000 0.295 175 T C -1.201 173.411 174.700 -0.146 0.000 1.044 175 T CA -0.599 61.470 62.100 -0.052 0.000 0.995 175 T CB 2.043 70.867 68.868 -0.073 0.000 1.072 175 T HN 0.370 nan 8.240 nan 0.000 0.473 176 F N 2.869 122.431 119.950 -0.645 0.000 2.507 176 F HA 0.596 5.117 4.527 -0.010 0.000 0.328 176 F C -0.824 174.723 175.800 -0.421 0.000 1.136 176 F CA -1.161 56.451 58.000 -0.647 0.000 0.930 176 F CB 1.751 40.011 39.000 -1.233 0.000 1.166 176 F HN 0.712 nan 8.300 nan 0.000 0.436 177 N N 8.192 126.302 118.700 -0.984 0.000 2.476 177 N HA 0.335 5.070 4.740 -0.010 0.000 0.257 177 N C -2.110 172.808 175.510 -0.987 0.000 0.970 177 N CA -2.345 50.271 53.050 -0.723 0.000 0.938 177 N CB 2.242 40.477 38.487 -0.419 0.000 1.144 177 N HN 0.346 nan 8.380 nan 0.000 0.500 178 P HA -0.101 nan 4.420 nan 0.000 0.222 178 P C 1.190 178.337 177.300 -0.256 0.000 1.147 178 P CA 0.722 63.572 63.100 -0.417 0.000 0.790 178 P CB 0.569 32.208 31.700 -0.102 0.000 0.780 179 S N -0.009 115.551 115.700 -0.234 0.000 2.383 179 S HA -0.088 4.376 4.470 -0.010 0.000 0.227 179 S C 1.855 176.362 174.600 -0.155 0.000 1.026 179 S CA 2.219 60.329 58.200 -0.150 0.000 0.981 179 S CB -0.891 62.234 63.200 -0.125 0.000 0.818 179 S HN 0.387 nan 8.310 nan 0.000 0.472 180 T N -2.394 112.031 114.554 -0.215 0.000 3.001 180 T HA 0.371 4.715 4.350 -0.010 0.000 0.251 180 T C 0.678 175.261 174.700 -0.196 0.000 1.040 180 T CA -0.039 61.954 62.100 -0.178 0.000 0.985 180 T CB -0.163 68.606 68.868 -0.165 0.000 1.011 180 T HN 0.472 nan 8.240 nan 0.000 0.509 181 R N 0.291 120.604 120.500 -0.313 0.000 3.951 181 R HA -0.116 4.218 4.340 -0.010 0.000 0.352 181 R C -1.162 175.068 176.300 -0.115 0.000 1.178 181 R CA 0.514 56.480 56.100 -0.224 0.000 0.949 181 R CB -2.501 27.785 30.300 -0.023 0.000 1.452 181 R HN 0.411 nan 8.270 nan 0.000 0.540 182 N N 0.937 119.491 118.700 -0.244 0.000 2.444 182 N HA 0.283 5.017 4.740 -0.010 0.000 0.271 182 N C -0.810 174.699 175.510 -0.003 0.000 1.069 182 N CA -0.364 52.631 53.050 -0.092 0.000 0.965 182 N CB 1.011 39.433 38.487 -0.108 0.000 1.092 182 N HN 0.089 nan 8.380 nan 0.000 0.476 183 L N 3.107 124.454 121.223 0.207 0.000 2.262 183 L HA 0.437 4.771 4.340 -0.010 0.000 0.288 183 L C -0.937 176.039 176.870 0.178 0.000 1.035 183 L CA -0.288 54.728 54.840 0.293 0.000 0.820 183 L CB 0.362 42.651 42.059 0.383 0.000 1.204 183 L HN 0.467 nan 8.230 nan 0.000 0.424 184 D N 4.351 124.818 120.400 0.112 0.000 2.185 184 D HA 0.508 5.142 4.640 -0.010 0.000 0.247 184 D C -0.905 175.460 176.300 0.108 0.000 1.027 184 D CA -0.154 53.899 54.000 0.088 0.000 0.861 184 D CB 2.650 43.469 40.800 0.032 0.000 1.202 184 D HN 0.253 nan 8.370 nan 0.000 0.453 185 V N 1.779 121.756 119.914 0.105 0.000 2.531 185 V HA 0.386 4.500 4.120 -0.010 0.000 0.301 185 V C -0.201 175.946 176.094 0.089 0.000 1.034 185 V CA -0.768 61.598 62.300 0.111 0.000 0.865 185 V CB 2.151 34.043 31.823 0.115 0.000 0.995 185 V HN 0.287 nan 8.190 nan 0.000 0.424 186 V N 3.704 123.662 119.914 0.073 0.000 2.483 186 V HA 0.876 4.990 4.120 -0.010 0.000 0.297 186 V C 0.051 176.182 176.094 0.061 0.000 1.027 186 V CA -0.419 61.921 62.300 0.067 0.000 0.855 186 V CB 1.770 33.612 31.823 0.033 0.000 0.995 186 V HN 1.017 nan 8.190 nan 0.000 0.424 187 A N 3.545 126.438 122.820 0.122 0.000 2.371 187 A HA 0.990 5.304 4.320 -0.010 0.000 0.311 187 A C -0.150 177.517 177.584 0.138 0.000 1.068 187 A CA -0.399 51.698 52.037 0.100 0.000 0.744 187 A CB 1.875 20.973 19.000 0.163 0.000 1.239 187 A HN 0.998 nan 8.150 nan 0.000 0.435 188 T N -0.800 113.754 114.554 -0.000 0.000 2.916 188 T HA 0.685 5.029 4.350 -0.010 0.000 0.305 188 T C -0.871 173.786 174.700 -0.071 0.000 1.119 188 T CA -0.458 61.654 62.100 0.019 0.000 1.008 188 T CB 0.729 69.612 68.868 0.026 0.000 1.129 188 T HN 0.431 nan 8.240 nan 0.000 0.480 189 Y N 0.984 121.376 120.300 0.153 0.000 2.432 189 Y HA 0.393 4.937 4.550 -0.009 0.000 0.322 189 Y C 2.364 178.295 175.900 0.052 0.000 1.246 189 Y CA -0.167 57.993 58.100 0.101 0.000 1.268 189 Y CB 1.552 40.088 38.460 0.127 0.000 1.276 189 Y HN 0.928 nan 8.280 nan 0.000 0.499 190 S N -0.736 115.099 115.700 0.224 0.000 2.419 190 S HA -0.228 4.236 4.470 -0.010 0.000 0.235 190 S C 1.096 175.752 174.600 0.094 0.000 1.019 190 S CA 1.629 59.899 58.200 0.117 0.000 0.982 190 S CB -0.441 62.813 63.200 0.089 0.000 0.789 190 S HN 0.846 nan 8.310 nan 0.000 0.490 191 D N 0.441 120.907 120.400 0.110 0.000 2.349 191 D HA 0.220 4.854 4.640 -0.010 0.000 0.224 191 D C 1.429 177.767 176.300 0.062 0.000 1.029 191 D CA 0.696 54.736 54.000 0.067 0.000 0.879 191 D CB -0.636 40.191 40.800 0.045 0.000 0.906 191 D HN 0.645 nan 8.370 nan 0.000 0.528 192 G N -0.474 108.375 108.800 0.082 0.000 2.194 192 G HA2 -0.251 3.703 3.960 -0.010 0.000 0.236 192 G HA3 -0.251 3.703 3.960 -0.010 0.000 0.236 192 G C 0.387 175.313 174.900 0.043 0.000 0.987 192 G CA 0.153 45.283 45.100 0.051 0.000 0.635 192 G HN 0.428 nan 8.290 nan 0.000 0.520 193 T N 1.675 116.281 114.554 0.088 0.000 2.829 193 T HA 0.416 4.760 4.350 -0.010 0.000 0.293 193 T C 0.450 175.125 174.700 -0.042 0.000 0.970 193 T CA 0.512 62.628 62.100 0.027 0.000 1.168 193 T CB 1.147 70.106 68.868 0.153 0.000 0.911 193 T HN 0.550 nan 8.240 nan 0.000 0.535 194 R N 2.375 122.741 120.500 -0.225 0.000 2.670 194 R HA 0.507 4.841 4.340 -0.010 0.000 0.289 194 R C -1.623 174.446 176.300 -0.386 0.000 0.965 194 R CA -0.736 55.255 56.100 -0.182 0.000 0.899 194 R CB 1.081 31.340 30.300 -0.069 0.000 1.173 194 R HN 0.596 nan 8.270 nan 0.000 0.456 195 Y N 1.132 121.496 120.300 0.107 0.000 2.425 195 Y HA 0.386 4.930 4.550 -0.010 0.000 0.344 195 Y C -0.484 175.462 175.900 0.075 0.000 0.969 195 Y CA -0.821 57.352 58.100 0.122 0.000 1.052 195 Y CB 2.409 40.982 38.460 0.189 0.000 1.215 195 Y HN 0.455 nan 8.280 nan 0.000 0.451 196 E N 1.876 122.195 120.200 0.198 0.000 2.292 196 E HA 0.703 5.047 4.350 -0.010 0.000 0.272 196 E C -1.683 174.989 176.600 0.120 0.000 0.881 196 E CA -1.078 55.399 56.400 0.129 0.000 0.754 196 E CB 3.451 33.200 29.700 0.081 0.000 1.201 196 E HN 0.345 nan 8.360 nan 0.000 0.425 197 V N 1.429 121.404 119.914 0.102 0.000 2.851 197 V HA 0.669 4.783 4.120 -0.010 0.000 0.307 197 V C -1.529 174.629 176.094 0.107 0.000 1.129 197 V CA -0.237 62.122 62.300 0.100 0.000 0.932 197 V CB 2.190 34.064 31.823 0.085 0.000 1.024 197 V HN 0.679 nan 8.190 nan 0.000 0.426 198 S N 5.053 120.827 115.700 0.123 0.000 2.588 198 S HA 0.873 5.337 4.470 -0.010 0.000 0.275 198 S C -1.901 172.833 174.600 0.223 0.000 1.130 198 S CA -0.408 57.878 58.200 0.143 0.000 0.855 198 S CB 1.918 65.170 63.200 0.087 0.000 1.116 198 S HN 1.215 nan 8.310 nan 0.000 0.472 199 Y N 1.185 121.525 120.300 0.067 0.000 2.521 199 Y HA 0.424 4.968 4.550 -0.010 0.000 0.332 199 Y C -1.100 174.849 175.900 0.081 0.000 1.121 199 Y CA -0.507 57.633 58.100 0.067 0.000 1.037 199 Y CB 1.424 39.927 38.460 0.071 0.000 1.330 199 Y HN 0.773 nan 8.280 nan 0.000 0.452 200 E N 4.857 124.712 120.200 -0.576 0.000 2.167 200 E HA 0.552 4.896 4.350 -0.010 0.000 0.284 200 E C -1.892 174.462 176.600 -0.410 0.000 1.016 200 E CA -0.488 55.696 56.400 -0.359 0.000 0.817 200 E CB 1.417 30.934 29.700 -0.305 0.000 1.080 200 E HN 0.518 nan 8.360 nan 0.000 0.397 201 V N 4.147 124.068 119.914 0.013 0.000 2.851 201 V HA 0.201 4.315 4.120 -0.010 0.000 0.307 201 V C -1.665 174.522 176.094 0.156 0.000 1.129 201 V CA -0.830 61.544 62.300 0.124 0.000 0.932 201 V CB 2.265 34.267 31.823 0.300 0.000 1.024 201 V HN 0.815 nan 8.190 nan 0.000 0.426 202 D N 4.211 124.649 120.400 0.064 0.000 2.441 202 D HA 0.273 4.907 4.640 -0.010 0.000 0.221 202 D C 1.178 177.436 176.300 -0.070 0.000 1.156 202 D CA 0.301 54.311 54.000 0.016 0.000 0.896 202 D CB 1.539 42.314 40.800 -0.042 0.000 1.028 202 D HN 0.563 nan 8.370 nan 0.000 0.509 203 V N 2.619 122.464 119.914 -0.116 0.000 2.688 203 V HA -0.217 3.897 4.120 -0.010 0.000 0.256 203 V C 1.978 177.877 176.094 -0.324 0.000 1.084 203 V CA 1.185 63.359 62.300 -0.209 0.000 1.103 203 V CB -0.679 30.961 31.823 -0.304 0.000 0.688 203 V HN 0.429 nan 8.190 nan 0.000 0.480 204 R N 1.884 122.044 120.500 -0.566 0.000 2.152 204 R HA -0.052 4.283 4.340 -0.010 0.000 0.232 204 R C 2.366 178.293 176.300 -0.621 0.000 1.117 204 R CA 1.554 56.953 56.100 -1.168 0.000 0.981 204 R CB -0.460 29.094 30.300 -1.243 0.000 0.870 204 R HN 0.803 nan 8.270 nan 0.000 0.451 205 S N -1.031 114.488 115.700 -0.302 0.000 2.556 205 S HA 0.108 4.572 4.470 -0.010 0.000 0.216 205 S C 1.478 176.051 174.600 -0.045 0.000 0.970 205 S CA -0.199 57.920 58.200 -0.134 0.000 0.912 205 S CB 0.681 63.827 63.200 -0.090 0.000 0.790 205 S HN 0.008 nan 8.310 nan 0.000 0.504 206 V N 0.319 120.209 119.914 -0.040 0.000 3.090 206 V HA 0.445 4.559 4.120 -0.010 0.000 0.237 206 V C 0.374 176.503 176.094 0.059 0.000 1.209 206 V CA 0.326 62.635 62.300 0.015 0.000 1.209 206 V CB 0.050 31.879 31.823 0.010 0.000 0.971 206 V HN 0.383 nan 8.190 nan 0.000 0.477 207 L N 1.736 123.017 121.223 0.096 0.000 2.319 207 L HA 0.527 4.862 4.340 -0.010 0.000 0.267 207 L C -2.440 174.670 176.870 0.400 0.000 1.011 207 L CA -1.910 53.038 54.840 0.180 0.000 0.818 207 L CB 2.289 44.430 42.059 0.137 0.000 1.316 207 L HN 0.027 nan 8.230 nan 0.000 0.432 208 P HA 0.094 nan 4.420 nan 0.000 0.275 208 P C -0.166 177.219 177.300 0.142 0.000 1.266 208 P CA -0.261 63.001 63.100 0.270 0.000 0.793 208 P CB 0.910 32.691 31.700 0.135 0.000 1.074 209 E N -0.536 119.444 120.200 -0.367 0.000 2.077 209 E HA -0.141 4.203 4.350 -0.010 0.000 0.193 209 E C -0.057 176.320 176.600 -0.372 0.000 0.989 209 E CA 1.458 57.355 56.400 -0.839 0.000 0.800 209 E CB -0.104 29.115 29.700 -0.801 0.000 0.746 209 E HN 0.464 nan 8.360 nan 0.000 0.452 210 W N 0.590 121.822 121.300 -0.114 0.000 2.573 210 W HA 0.391 5.047 4.660 -0.006 0.000 0.326 210 W C -0.246 176.253 176.519 -0.033 0.000 1.049 210 W CA -0.736 56.574 57.345 -0.058 0.000 1.220 210 W CB 1.269 30.652 29.460 -0.128 0.000 1.373 210 W HN -0.237 nan 8.180 nan 0.000 0.507 211 V N 0.142 120.168 119.914 0.186 0.000 3.182 211 V HA 0.704 4.818 4.120 -0.010 0.000 0.308 211 V C -0.756 175.354 176.094 0.027 0.000 1.240 211 V CA -1.841 60.500 62.300 0.070 0.000 1.063 211 V CB 2.216 34.042 31.823 0.004 0.000 1.076 211 V HN 0.565 nan 8.190 nan 0.000 0.446 212 R N 0.166 120.621 120.500 -0.075 0.000 2.740 212 R HA 0.857 5.191 4.340 -0.010 0.000 0.282 212 R C -1.165 174.952 176.300 -0.306 0.000 0.969 212 R CA -0.579 55.446 56.100 -0.126 0.000 0.918 212 R CB 2.324 32.552 30.300 -0.120 0.000 1.175 212 R HN 1.015 nan 8.270 nan 0.000 0.464 213 V N -1.272 118.461 119.914 -0.301 0.000 2.815 213 V HA 1.024 5.138 4.120 -0.010 0.000 0.314 213 V C 0.056 175.890 176.094 -0.434 0.000 1.064 213 V CA -0.334 61.670 62.300 -0.493 0.000 0.952 213 V CB 1.675 33.280 31.823 -0.363 0.000 1.020 213 V HN 0.961 nan 8.190 nan 0.000 0.439 214 G N 1.528 109.771 108.800 -0.927 0.000 2.435 214 G HA2 0.628 4.582 3.960 -0.010 0.000 0.296 214 G HA3 0.628 4.582 3.960 -0.010 0.000 0.296 214 G C -2.065 172.214 174.900 -1.034 0.000 1.240 214 G CA -0.637 43.994 45.100 -0.782 0.000 0.872 214 G HN 0.735 nan 8.290 nan 0.000 0.480 215 F N -0.171 119.607 119.950 -0.287 0.000 2.588 215 F HA 0.848 5.369 4.527 -0.011 0.000 0.314 215 F C 0.389 176.229 175.800 0.068 0.000 1.069 215 F CA -0.770 57.165 58.000 -0.110 0.000 0.931 215 F CB 2.638 41.410 39.000 -0.380 0.000 1.260 215 F HN 0.541 nan 8.300 nan 0.000 0.465 216 S N 0.870 116.637 115.700 0.111 0.000 2.546 216 S HA 0.949 5.413 4.470 -0.010 0.000 0.274 216 S C -1.472 173.040 174.600 -0.147 0.000 1.121 216 S CA -0.258 57.879 58.200 -0.105 0.000 0.887 216 S CB 1.580 64.528 63.200 -0.420 0.000 1.094 216 S HN 1.120 nan 8.310 nan 0.000 0.474 217 A N 1.567 124.263 122.820 -0.207 0.000 2.612 217 A HA 0.988 5.302 4.320 -0.010 0.000 0.293 217 A C -0.987 176.387 177.584 -0.350 0.000 1.075 217 A CA -0.149 51.669 52.037 -0.364 0.000 0.680 217 A CB 1.125 19.819 19.000 -0.511 0.000 1.279 217 A HN 1.793 nan 8.150 nan 0.000 0.411 218 A N -0.020 122.551 122.820 -0.415 0.000 2.610 218 A HA 0.889 5.203 4.320 -0.010 0.000 0.291 218 A C -0.752 176.772 177.584 -0.100 0.000 1.086 218 A CA -0.225 51.690 52.037 -0.202 0.000 0.677 218 A CB 1.297 20.234 19.000 -0.105 0.000 1.278 218 A HN 1.575 nan 8.150 nan 0.000 0.414 219 S N -0.460 115.243 115.700 0.005 0.000 2.619 219 S HA 0.653 5.117 4.470 -0.010 0.000 0.280 219 S C 0.566 175.182 174.600 0.027 0.000 1.150 219 S CA -0.015 58.233 58.200 0.080 0.000 0.978 219 S CB 1.682 64.997 63.200 0.191 0.000 1.041 219 S HN 1.442 nan 8.310 nan 0.000 0.485 220 G N 1.333 110.119 108.800 -0.023 0.000 3.348 220 G HA2 0.210 4.164 3.960 -0.010 0.000 0.180 220 G HA3 0.210 4.164 3.960 -0.010 0.000 0.180 220 G C 0.635 175.522 174.900 -0.021 0.000 1.915 220 G CA -0.069 45.007 45.100 -0.040 0.000 0.937 220 G HN 0.658 nan 8.290 nan 0.000 0.564 221 E N -0.013 120.145 120.200 -0.069 0.000 2.158 221 E HA 0.010 4.354 4.350 -0.010 0.000 0.191 221 E C 0.609 177.241 176.600 0.053 0.000 0.982 221 E CA 0.476 56.870 56.400 -0.009 0.000 0.823 221 E CB 0.145 29.825 29.700 -0.034 0.000 0.766 221 E HN 0.208 nan 8.360 nan 0.000 0.468 222 Q N -0.106 119.613 119.800 -0.135 0.000 2.227 222 Q HA 0.296 4.630 4.340 -0.010 0.000 0.245 222 Q C -0.942 175.030 176.000 -0.046 0.000 0.926 222 Q CA -0.258 55.422 55.803 -0.206 0.000 0.895 222 Q CB 0.819 29.311 28.738 -0.411 0.000 1.230 222 Q HN 0.083 nan 8.270 nan 0.000 0.450 223 Y N -1.984 118.288 120.300 -0.047 0.000 2.644 223 Y HA 0.748 5.292 4.550 -0.010 0.000 0.338 223 Y C -0.972 174.934 175.900 0.010 0.000 1.119 223 Y CA -1.316 56.786 58.100 0.004 0.000 1.060 223 Y CB 1.368 39.831 38.460 0.006 0.000 1.294 223 Y HN 0.606 nan 8.280 nan 0.000 0.472 224 Q N -0.796 119.099 119.800 0.158 0.000 2.721 224 Q HA 0.471 4.805 4.340 -0.010 0.000 0.282 224 Q C -1.604 174.355 176.000 -0.069 0.000 0.932 224 Q CA -1.000 54.802 55.803 -0.001 0.000 0.816 224 Q CB 1.747 30.414 28.738 -0.119 0.000 1.506 224 Q HN 0.896 nan 8.270 nan 0.000 0.399 225 T N -0.981 113.530 114.554 -0.070 0.000 2.904 225 T HA 0.463 4.807 4.350 -0.010 0.000 0.290 225 T C -0.601 173.972 174.700 -0.211 0.000 1.018 225 T CA -0.231 61.854 62.100 -0.026 0.000 1.075 225 T CB 0.356 69.242 68.868 0.030 0.000 0.986 225 T HN 0.619 nan 8.240 nan 0.000 0.523 226 H N 0.383 119.497 119.070 0.073 0.000 2.791 226 H HA 0.397 4.947 4.556 -0.010 0.000 0.272 226 H C -0.433 174.912 175.328 0.028 0.000 1.188 226 H CA -0.549 55.536 56.048 0.062 0.000 1.436 226 H CB 0.626 30.391 29.762 0.006 0.000 1.467 226 H HN 0.653 nan 8.280 nan 0.000 0.500 227 T N 3.663 118.304 114.554 0.144 0.000 2.738 227 T HA 0.176 4.520 4.350 -0.010 0.000 0.298 227 T C -0.009 174.750 174.700 0.099 0.000 0.962 227 T CA -0.621 61.536 62.100 0.095 0.000 0.972 227 T CB 0.492 69.420 68.868 0.100 0.000 0.928 227 T HN 0.213 nan 8.240 nan 0.000 0.474 228 L N 4.101 125.299 121.223 -0.041 0.000 2.278 228 L HA 0.359 4.693 4.340 -0.010 0.000 0.287 228 L C 0.965 177.881 176.870 0.076 0.000 1.072 228 L CA 0.306 55.080 54.840 -0.110 0.000 0.819 228 L CB 0.398 42.150 42.059 -0.512 0.000 1.176 228 L HN 0.616 nan 8.230 nan 0.000 0.435 229 E N 1.888 122.219 120.200 0.218 0.000 2.216 229 E HA 0.127 4.471 4.350 -0.010 0.000 0.192 229 E C -0.144 176.693 176.600 0.394 0.000 0.973 229 E CA 0.617 57.194 56.400 0.295 0.000 0.851 229 E CB 0.331 30.148 29.700 0.195 0.000 0.804 229 E HN 0.727 nan 8.360 nan 0.000 0.477 230 S N -0.782 115.167 115.700 0.415 0.000 2.565 230 S HA 0.537 5.001 4.470 -0.010 0.000 0.269 230 S C -2.071 172.859 174.600 0.551 0.000 1.153 230 S CA -1.073 57.341 58.200 0.356 0.000 0.835 230 S CB 1.724 65.057 63.200 0.223 0.000 1.122 230 S HN 0.219 nan 8.310 nan 0.000 0.462 231 W N 2.034 123.512 121.300 0.297 0.000 3.827 231 W HA 0.633 5.289 4.660 -0.008 0.000 0.307 231 W C -1.603 175.177 176.519 0.434 0.000 1.204 231 W CA -0.160 57.451 57.345 0.443 0.000 1.250 231 W CB 1.292 31.087 29.460 0.558 0.000 1.281 231 W HN 1.297 nan 8.180 nan 0.000 0.494 232 S N 4.770 120.651 115.700 0.301 0.000 2.548 232 S HA 0.888 5.352 4.470 -0.010 0.000 0.286 232 S C -1.609 172.841 174.600 -0.250 0.000 1.098 232 S CA -0.620 57.530 58.200 -0.084 0.000 0.930 232 S CB 2.578 65.769 63.200 -0.015 0.000 1.070 232 S HN 0.687 nan 8.310 nan 0.000 0.480 233 F N 0.805 120.231 119.950 -0.873 0.000 2.591 233 F HA 0.718 5.238 4.527 -0.011 0.000 0.309 233 F C -1.182 174.218 175.800 -0.668 0.000 1.098 233 F CA 0.042 57.559 58.000 -0.805 0.000 0.937 233 F CB 2.249 40.466 39.000 -1.304 0.000 1.250 233 F HN 0.784 nan 8.300 nan 0.000 0.447 234 T N 2.975 116.925 114.554 -1.007 0.000 2.993 234 T HA 0.611 4.956 4.350 -0.010 0.000 0.312 234 T C -1.449 172.881 174.700 -0.617 0.000 1.115 234 T CA -0.877 60.875 62.100 -0.580 0.000 1.027 234 T CB 1.599 70.275 68.868 -0.320 0.000 1.116 234 T HN 0.696 nan 8.240 nan 0.000 0.464 235 S N 1.187 116.744 115.700 -0.237 0.000 2.540 235 S HA 0.867 5.331 4.470 -0.010 0.000 0.275 235 S C -1.116 173.497 174.600 0.022 0.000 1.123 235 S CA -0.794 57.385 58.200 -0.034 0.000 0.907 235 S CB 2.106 65.414 63.200 0.181 0.000 1.081 235 S HN 0.594 nan 8.310 nan 0.000 0.476 236 T N 2.910 117.481 114.554 0.029 0.000 2.991 236 T HA 0.392 4.736 4.350 -0.010 0.000 0.303 236 T C -0.532 174.163 174.700 -0.009 0.000 1.015 236 T CA -0.609 61.495 62.100 0.005 0.000 1.007 236 T CB 0.880 69.740 68.868 -0.014 0.000 1.034 236 T HN 0.676 nan 8.240 nan 0.000 0.446 237 L N 3.954 125.147 121.223 -0.050 0.000 2.410 237 L HA 0.461 4.795 4.340 -0.010 0.000 0.273 237 L C -0.436 176.355 176.870 -0.133 0.000 1.144 237 L CA -0.158 54.611 54.840 -0.117 0.000 0.863 237 L CB 0.259 42.191 42.059 -0.211 0.000 1.140 237 L HN 0.416 nan 8.230 nan 0.000 0.463 238 L N 3.094 124.237 121.223 -0.133 0.000 2.354 238 L HA 0.409 4.743 4.340 -0.010 0.000 0.264 238 L C -0.983 175.789 176.870 -0.163 0.000 1.008 238 L CA -0.931 53.842 54.840 -0.113 0.000 0.819 238 L CB 1.948 43.984 42.059 -0.037 0.000 1.339 238 L HN 0.281 nan 8.230 nan 0.000 0.420 239 Y N 0.557 120.853 120.300 -0.006 0.000 2.480 239 Y HA 0.096 4.640 4.550 -0.010 0.000 0.341 239 Y C 0.638 176.532 175.900 -0.009 0.000 1.031 239 Y CA 0.109 58.207 58.100 -0.002 0.000 1.295 239 Y CB 0.607 39.066 38.460 -0.002 0.000 1.162 239 Y HN 0.363 nan 8.280 nan 0.000 0.523 240 T N 4.599 119.221 114.554 0.112 0.000 2.794 240 T HA 0.653 4.997 4.350 -0.010 0.000 0.304 240 T C 0.078 174.818 174.700 0.068 0.000 0.973 240 T CA -0.439 61.696 62.100 0.058 0.000 0.972 240 T CB -0.083 68.800 68.868 0.026 0.000 0.952 240 T HN 0.726 nan 8.240 nan 0.000 0.509 241 A N 0.000 122.849 122.820 0.048 0.000 2.254 241 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 241 A CA 0.000 52.056 52.037 0.031 0.000 0.836 241 A CB 0.000 19.019 19.000 0.032 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486