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 1q8q_1_B 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 0.000 176.322 176.300 0.037 0.000 2.045 2 D CA 0.000 54.030 54.000 0.050 0.000 0.868 2 D CB 0.000 40.806 40.800 0.010 0.000 0.688 3 S N 0.375 116.113 115.700 0.064 0.000 2.548 3 S HA 0.821 5.387 4.470 0.161 0.000 0.286 3 S C -1.102 173.554 174.600 0.093 0.000 1.098 3 S CA -0.777 57.458 58.200 0.058 0.000 0.930 3 S CB 2.956 66.172 63.200 0.026 0.000 1.070 3 S HN 0.118 nan 8.310 nan 0.000 0.480 4 L N 1.395 122.677 121.223 0.098 0.000 2.505 4 L HA 0.864 5.301 4.340 0.161 0.000 0.259 4 L C -1.148 175.762 176.870 0.068 0.000 0.952 4 L CA 0.260 55.184 54.840 0.141 0.000 0.840 4 L CB 2.086 44.296 42.059 0.252 0.000 1.358 4 L HN 1.251 nan 8.230 nan 0.000 0.409 5 S N 2.449 118.167 115.700 0.031 0.000 2.547 5 S HA 0.925 5.491 4.470 0.161 0.000 0.270 5 S C -1.201 173.325 174.600 -0.124 0.000 1.150 5 S CA -0.588 57.514 58.200 -0.165 0.000 0.850 5 S CB 1.579 64.675 63.200 -0.173 0.000 1.118 5 S HN 1.156 nan 8.310 nan 0.000 0.461 6 F N -1.466 118.336 119.950 -0.246 0.000 2.678 6 F HA 0.937 5.558 4.527 0.157 0.000 0.308 6 F C -0.398 175.167 175.800 -0.391 0.000 1.118 6 F CA -0.625 57.145 58.000 -0.382 0.000 0.959 6 F CB 1.125 39.735 39.000 -0.650 0.000 1.305 6 F HN 0.966 nan 8.300 nan 0.000 0.443 7 G N 1.021 109.712 108.800 -0.182 0.000 2.687 7 G HA2 0.622 4.678 3.960 0.161 0.000 0.301 7 G HA3 0.622 4.678 3.960 0.161 0.000 0.301 7 G C -2.352 172.373 174.900 -0.292 0.000 1.416 7 G CA -0.709 44.289 45.100 -0.169 0.000 1.005 7 G HN 0.526 nan 8.290 nan 0.000 0.509 8 F N 2.866 122.776 119.950 -0.066 0.000 2.363 8 F HA 0.348 4.987 4.527 0.186 0.000 0.366 8 F C -1.638 174.004 175.800 -0.263 0.000 1.083 8 F CA -2.038 55.814 58.000 -0.246 0.000 1.176 8 F CB 2.707 41.364 39.000 -0.571 0.000 1.432 8 F HN 0.307 nan 8.300 nan 0.000 0.482 9 P HA -0.068 nan 4.420 nan 0.000 0.218 9 P C 0.324 177.603 177.300 -0.034 0.000 1.149 9 P CA 1.316 64.409 63.100 -0.012 0.000 0.817 9 P CB 0.252 31.947 31.700 -0.009 0.000 0.785 10 T N -5.340 109.155 114.554 -0.097 0.000 2.754 10 T HA 0.532 4.979 4.350 0.161 0.000 0.296 10 T C -1.317 173.272 174.700 -0.186 0.000 1.205 10 T CA -0.716 61.344 62.100 -0.067 0.000 1.009 10 T CB 0.808 69.707 68.868 0.051 0.000 1.368 10 T HN -0.312 nan 8.240 nan 0.000 0.509 11 F N 1.425 121.491 119.950 0.195 0.000 2.453 11 F HA 0.484 5.123 4.527 0.187 0.000 0.358 11 F C -2.569 173.330 175.800 0.165 0.000 1.129 11 F CA -2.150 55.971 58.000 0.203 0.000 1.200 11 F CB 1.150 40.225 39.000 0.126 0.000 1.431 11 F HN 0.294 nan 8.300 nan 0.000 0.503 12 P HA 0.016 nan 4.420 nan 0.000 0.269 12 P C 0.885 178.313 177.300 0.213 0.000 1.215 12 P CA 0.232 63.455 63.100 0.205 0.000 0.780 12 P CB 0.849 32.645 31.700 0.161 0.000 0.898 13 S N 0.075 115.862 115.700 0.144 0.000 2.442 13 S HA -0.138 4.429 4.470 0.161 0.000 0.236 13 S C 0.663 175.330 174.600 0.112 0.000 1.007 13 S CA 0.872 59.138 58.200 0.109 0.000 0.965 13 S CB -0.920 62.314 63.200 0.057 0.000 0.773 13 S HN 0.575 nan 8.310 nan 0.000 0.504 14 D N 1.975 122.447 120.400 0.121 0.000 2.494 14 D HA 0.262 4.999 4.640 0.161 0.000 0.217 14 D C -0.283 176.115 176.300 0.163 0.000 1.153 14 D CA -0.368 53.700 54.000 0.114 0.000 0.954 14 D CB 0.169 41.019 40.800 0.083 0.000 1.034 14 D HN 0.121 nan 8.370 nan 0.000 0.518 15 Q N 1.340 121.266 119.800 0.210 0.000 2.214 15 Q HA 0.328 4.764 4.340 0.161 0.000 0.251 15 Q C 0.626 176.742 176.000 0.192 0.000 0.936 15 Q CA -0.590 55.372 55.803 0.265 0.000 0.894 15 Q CB 2.409 31.381 28.738 0.390 0.000 1.252 15 Q HN 0.313 nan 8.270 nan 0.000 0.448 16 K N 0.558 121.046 120.400 0.147 0.000 2.511 16 K HA 0.197 4.614 4.320 0.161 0.000 0.206 16 K C 0.262 176.857 176.600 -0.009 0.000 1.333 16 K CA 0.168 56.495 56.287 0.067 0.000 0.957 16 K CB 0.747 33.272 32.500 0.041 0.000 1.172 16 K HN 0.392 nan 8.250 nan 0.000 0.547 17 N N 1.052 119.737 118.700 -0.025 0.000 2.251 17 N HA 0.178 5.014 4.740 0.161 0.000 0.217 17 N C -0.279 175.039 175.510 -0.320 0.000 1.124 17 N CA 0.111 53.012 53.050 -0.249 0.000 0.843 17 N CB 0.997 39.251 38.487 -0.388 0.000 1.024 17 N HN 0.076 nan 8.380 nan 0.000 0.501 18 L N 1.041 122.150 121.223 -0.191 0.000 2.329 18 L HA 0.553 4.990 4.340 0.161 0.000 0.279 18 L C -0.064 176.532 176.870 -0.457 0.000 1.014 18 L CA -0.701 53.920 54.840 -0.365 0.000 0.814 18 L CB 2.209 43.922 42.059 -0.578 0.000 1.257 18 L HN -0.189 nan 8.230 nan 0.000 0.424 19 I N 2.696 123.022 120.570 -0.406 0.000 2.304 19 I HA 0.263 4.529 4.170 0.161 0.000 0.291 19 I C -0.742 175.172 176.117 -0.339 0.000 1.018 19 I CA -0.194 60.950 61.300 -0.260 0.000 1.260 19 I CB 0.780 38.689 38.000 -0.151 0.000 1.390 19 I HN 0.318 nan 8.210 nan 0.000 0.475 20 F N 5.073 125.001 119.950 -0.036 0.000 2.410 20 F HA 0.437 5.076 4.527 0.187 0.000 0.349 20 F C 0.397 176.176 175.800 -0.035 0.000 1.117 20 F CA -0.354 57.622 58.000 -0.040 0.000 1.104 20 F CB 1.075 40.048 39.000 -0.044 0.000 1.122 20 F HN 0.385 nan 8.300 nan 0.000 0.483 21 Q N 1.623 121.500 119.800 0.128 0.000 2.394 21 Q HA 0.632 5.068 4.340 0.161 0.000 0.273 21 Q C 0.449 176.476 176.000 0.045 0.000 1.089 21 Q CA -0.593 55.246 55.803 0.061 0.000 0.812 21 Q CB 2.529 31.279 28.738 0.021 0.000 1.353 21 Q HN 0.897 nan 8.270 nan 0.000 0.438 22 G N 2.165 110.975 108.800 0.017 0.000 2.527 22 G HA2 -0.296 3.760 3.960 0.161 0.000 0.268 22 G HA3 -0.296 3.760 3.960 0.161 0.000 0.268 22 G C -0.108 174.793 174.900 0.002 0.000 1.175 22 G CA 0.284 45.383 45.100 -0.002 0.000 0.962 22 G HN 0.748 nan 8.290 nan 0.000 0.560 23 D N 1.922 122.318 120.400 -0.006 0.000 2.339 23 D HA 0.414 5.150 4.640 0.161 0.000 0.217 23 D C 1.465 177.760 176.300 -0.009 0.000 1.050 23 D CA 0.827 54.819 54.000 -0.014 0.000 0.856 23 D CB -0.037 40.753 40.800 -0.018 0.000 0.922 23 D HN 0.862 nan 8.370 nan 0.000 0.518 24 A N 1.556 124.393 122.820 0.028 0.000 2.540 24 A HA 0.264 4.680 4.320 0.161 0.000 0.239 24 A C 0.501 178.084 177.584 -0.002 0.000 1.061 24 A CA 0.328 52.404 52.037 0.064 0.000 0.758 24 A CB 0.127 19.223 19.000 0.160 0.000 0.991 24 A HN 0.251 nan 8.150 nan 0.000 0.502 25 Q N 1.178 120.937 119.800 -0.068 0.000 2.633 25 Q HA 0.549 4.985 4.340 0.161 0.000 0.289 25 Q C -1.552 174.357 176.000 -0.151 0.000 0.940 25 Q CA -1.061 54.579 55.803 -0.271 0.000 0.785 25 Q CB 0.770 29.363 28.738 -0.242 0.000 1.467 25 Q HN 0.423 nan 8.270 nan 0.000 0.401 26 I N 1.662 122.118 120.570 -0.190 0.000 2.395 26 I HA 0.396 4.663 4.170 0.161 0.000 0.289 26 I C -0.449 175.651 176.117 -0.028 0.000 1.023 26 I CA -0.085 61.187 61.300 -0.048 0.000 1.350 26 I CB 0.547 38.559 38.000 0.021 0.000 1.409 26 I HN 0.628 nan 8.210 nan 0.000 0.507 27 K N 5.749 126.156 120.400 0.011 0.000 2.581 27 K HA 0.306 4.722 4.320 0.161 0.000 0.249 27 K C -0.562 176.067 176.600 0.050 0.000 0.966 27 K CA -0.784 55.515 56.287 0.019 0.000 0.811 27 K CB 1.714 34.216 32.500 0.005 0.000 1.223 27 K HN 0.456 nan 8.250 nan 0.000 0.438 28 N N 3.358 122.091 118.700 0.054 0.000 2.738 28 N HA -0.199 4.637 4.740 0.161 0.000 0.249 28 N C -0.726 174.844 175.510 0.100 0.000 1.047 28 N CA 0.750 53.840 53.050 0.068 0.000 0.707 28 N CB -0.989 37.533 38.487 0.058 0.000 0.937 28 N HN 0.935 nan 8.380 nan 0.000 0.545 29 N N -3.223 115.551 118.700 0.124 0.000 2.741 29 N HA -0.230 4.607 4.740 0.161 0.000 0.251 29 N C -0.005 175.661 175.510 0.261 0.000 1.112 29 N CA 1.550 54.709 53.050 0.181 0.000 0.750 29 N CB -1.110 37.462 38.487 0.142 0.000 1.119 29 N HN 0.779 nan 8.380 nan 0.000 0.561 30 A N -0.779 122.172 122.820 0.219 0.000 2.527 30 A HA 0.723 5.139 4.320 0.161 0.000 0.293 30 A C -0.234 177.384 177.584 0.056 0.000 1.117 30 A CA -0.497 51.676 52.037 0.227 0.000 0.723 30 A CB 1.872 20.970 19.000 0.163 0.000 1.313 30 A HN -0.030 nan 8.150 nan 0.000 0.411 31 V N 2.480 122.313 119.914 -0.134 0.000 2.385 31 V HA 0.275 4.491 4.120 0.161 0.000 0.269 31 V C -0.487 175.549 176.094 -0.097 0.000 1.043 31 V CA -0.411 61.752 62.300 -0.228 0.000 0.906 31 V CB 1.131 32.629 31.823 -0.542 0.000 0.995 31 V HN 0.771 nan 8.190 nan 0.000 0.467 32 Q N 4.904 124.681 119.800 -0.038 0.000 2.421 32 Q HA 0.383 4.819 4.340 0.161 0.000 0.242 32 Q C 0.786 176.789 176.000 0.005 0.000 1.024 32 Q CA -0.141 55.664 55.803 0.004 0.000 0.891 32 Q CB 1.616 30.360 28.738 0.010 0.000 1.222 32 Q HN 0.690 nan 8.270 nan 0.000 0.483 33 L N 0.880 122.113 121.223 0.016 0.000 2.056 33 L HA -0.089 4.347 4.340 0.161 0.000 0.207 33 L C 1.177 178.060 176.870 0.023 0.000 1.078 33 L CA 1.129 55.972 54.840 0.005 0.000 0.749 33 L CB -0.178 41.865 42.059 -0.027 0.000 0.901 33 L HN 0.491 nan 8.230 nan 0.000 0.433 34 T N -2.444 112.161 114.554 0.084 0.000 2.929 34 T HA 0.263 4.709 4.350 0.161 0.000 0.284 34 T C -0.200 174.536 174.700 0.060 0.000 1.014 34 T CA -0.891 61.263 62.100 0.089 0.000 1.051 34 T CB 2.196 71.197 68.868 0.222 0.000 1.028 34 T HN -0.042 nan 8.240 nan 0.000 0.485 35 K N 1.040 121.456 120.400 0.026 0.000 2.414 35 K HA 0.334 4.750 4.320 0.161 0.000 0.272 35 K C -0.135 176.462 176.600 -0.006 0.000 0.993 35 K CA -0.194 56.092 56.287 -0.003 0.000 0.964 35 K CB 0.158 32.644 32.500 -0.024 0.000 0.925 35 K HN 0.952 nan 8.250 nan 0.000 0.487 36 T N 0.275 114.819 114.554 -0.016 0.000 2.909 36 T HA 0.261 4.707 4.350 0.161 0.000 0.299 36 T C -0.577 174.104 174.700 -0.031 0.000 1.073 36 T CA -1.119 60.969 62.100 -0.019 0.000 0.999 36 T CB 1.399 70.268 68.868 0.001 0.000 1.098 36 T HN 0.662 nan 8.240 nan 0.000 0.477 37 D N 1.289 121.665 120.400 -0.038 0.000 2.376 37 D HA 0.262 4.998 4.640 0.161 0.000 0.268 37 D C 1.382 177.668 176.300 -0.023 0.000 1.252 37 D CA -0.496 53.482 54.000 -0.037 0.000 1.041 37 D CB -0.274 40.500 40.800 -0.044 0.000 1.109 37 D HN 0.365 nan 8.370 nan 0.000 0.552 38 S N -1.019 114.668 115.700 -0.021 0.000 2.419 38 S HA -0.117 4.450 4.470 0.161 0.000 0.233 38 S C 1.209 175.804 174.600 -0.008 0.000 1.016 38 S CA 0.723 58.915 58.200 -0.014 0.000 0.974 38 S CB -0.487 62.705 63.200 -0.014 0.000 0.786 38 S HN 0.434 nan 8.310 nan 0.000 0.492 39 N N 0.549 119.245 118.700 -0.006 0.000 2.336 39 N HA 0.127 4.963 4.740 0.161 0.000 0.189 39 N C 1.170 176.684 175.510 0.006 0.000 1.113 39 N CA 0.734 53.785 53.050 0.001 0.000 0.858 39 N CB 0.467 38.956 38.487 0.003 0.000 0.970 39 N HN 0.504 nan 8.380 nan 0.000 0.471 40 G N 1.107 109.908 108.800 0.003 0.000 2.143 40 G HA2 -0.274 3.783 3.960 0.161 0.000 0.248 40 G HA3 -0.274 3.783 3.960 0.161 0.000 0.248 40 G C -0.242 174.667 174.900 0.016 0.000 0.991 40 G CA -0.218 44.887 45.100 0.010 0.000 0.689 40 G HN 0.411 nan 8.290 nan 0.000 0.522 41 N N 1.909 120.615 118.700 0.010 0.000 2.498 41 N HA 0.465 5.301 4.740 0.161 0.000 0.287 41 N C -2.272 173.241 175.510 0.005 0.000 1.097 41 N CA -1.456 51.607 53.050 0.022 0.000 0.973 41 N CB 1.650 40.150 38.487 0.020 0.000 1.153 41 N HN 0.125 nan 8.380 nan 0.000 0.472 42 P HA 0.003 nan 4.420 nan 0.000 0.271 42 P C -0.657 176.521 177.300 -0.204 0.000 1.218 42 P CA -0.122 63.003 63.100 0.041 0.000 0.780 42 P CB 1.012 32.837 31.700 0.210 0.000 0.901 43 V N -0.958 118.785 119.914 -0.285 0.000 3.074 43 V HA 0.882 5.098 4.120 0.161 0.000 0.314 43 V C -0.097 175.736 176.094 -0.435 0.000 1.117 43 V CA -1.329 60.646 62.300 -0.541 0.000 1.014 43 V CB 1.260 32.920 31.823 -0.272 0.000 1.057 43 V HN 0.716 nan 8.190 nan 0.000 0.438 44 A N 0.930 123.485 122.820 -0.442 0.000 2.259 44 A HA 0.674 5.090 4.320 0.161 0.000 0.278 44 A C 0.826 178.383 177.584 -0.045 0.000 1.107 44 A CA 0.244 52.230 52.037 -0.085 0.000 0.828 44 A CB -0.058 18.951 19.000 0.015 0.000 1.111 44 A HN 2.212 nan 8.150 nan 0.000 0.498 45 S N -0.845 114.857 115.700 0.002 0.000 3.572 45 S HA -0.107 4.460 4.470 0.161 0.000 0.394 45 S C -0.044 174.547 174.600 -0.015 0.000 0.923 45 S CA 1.102 59.297 58.200 -0.008 0.000 1.291 45 S CB -1.689 61.500 63.200 -0.017 0.000 0.914 45 S HN 1.653 nan 8.310 nan 0.000 0.545 46 T N 0.264 114.816 114.554 -0.003 0.000 2.933 46 T HA 0.686 5.133 4.350 0.161 0.000 0.305 46 T C -0.808 173.882 174.700 -0.018 0.000 1.092 46 T CA -0.447 61.648 62.100 -0.009 0.000 1.008 46 T CB 1.644 70.512 68.868 -0.000 0.000 1.102 46 T HN 0.303 nan 8.240 nan 0.000 0.469 47 V N 2.261 122.156 119.914 -0.033 0.000 2.971 47 V HA 0.973 5.189 4.120 0.161 0.000 0.309 47 V C 0.324 176.388 176.094 -0.050 0.000 1.130 47 V CA -0.474 61.791 62.300 -0.058 0.000 0.964 47 V CB 2.097 33.882 31.823 -0.065 0.000 1.029 47 V HN 1.288 nan 8.190 nan 0.000 0.427 48 G N 2.853 111.614 108.800 -0.065 0.000 2.755 48 G HA2 0.747 4.804 3.960 0.161 0.000 0.297 48 G HA3 0.747 4.804 3.960 0.161 0.000 0.297 48 G C -1.648 173.229 174.900 -0.039 0.000 1.441 48 G CA -0.802 44.278 45.100 -0.033 0.000 0.964 48 G HN 0.618 nan 8.290 nan 0.000 0.540 49 R N 0.025 120.523 120.500 -0.003 0.000 2.799 49 R HA 0.751 5.187 4.340 0.161 0.000 0.270 49 R C -0.791 175.523 176.300 0.023 0.000 1.010 49 R CA -1.008 55.106 56.100 0.025 0.000 0.916 49 R CB 2.527 32.850 30.300 0.038 0.000 1.228 49 R HN 0.746 nan 8.270 nan 0.000 0.469 50 I N -1.377 119.195 120.570 0.003 0.000 2.865 50 I HA 0.657 4.923 4.170 0.161 0.000 0.302 50 I C -1.334 174.732 176.117 -0.085 0.000 1.140 50 I CA -1.204 60.014 61.300 -0.138 0.000 1.021 50 I CB 2.221 40.051 38.000 -0.284 0.000 1.233 50 I HN 0.370 nan 8.210 nan 0.000 0.427 51 L N 3.766 124.916 121.223 -0.122 0.000 2.409 51 L HA 0.512 4.948 4.340 0.161 0.000 0.262 51 L C -1.018 175.861 176.870 0.015 0.000 0.992 51 L CA -0.623 54.182 54.840 -0.060 0.000 0.817 51 L CB 2.568 44.564 42.059 -0.105 0.000 1.350 51 L HN 0.550 nan 8.230 nan 0.000 0.411 52 F N 0.736 120.677 119.950 -0.014 0.000 2.429 52 F HA 0.148 4.759 4.527 0.140 0.000 0.348 52 F C 1.515 177.234 175.800 -0.135 0.000 1.109 52 F CA 0.228 58.152 58.000 -0.127 0.000 1.232 52 F CB 1.604 40.415 39.000 -0.315 0.000 1.157 52 F HN 0.643 nan 8.300 nan 0.000 0.564 53 S N 4.043 119.298 115.700 -0.742 0.000 2.383 53 S HA 0.036 4.603 4.470 0.161 0.000 0.227 53 S C 1.023 175.430 174.600 -0.321 0.000 1.026 53 S CA 0.382 58.299 58.200 -0.471 0.000 0.981 53 S CB -0.770 62.151 63.200 -0.464 0.000 0.818 53 S HN 0.809 nan 8.310 nan 0.000 0.472 54 A N 2.011 124.606 122.820 -0.374 0.000 2.440 54 A HA 0.377 4.794 4.320 0.161 0.000 0.251 54 A C 0.223 177.905 177.584 0.163 0.000 1.089 54 A CA -0.467 51.570 52.037 -0.000 0.000 0.779 54 A CB 0.033 19.154 19.000 0.202 0.000 1.022 54 A HN 0.601 nan 8.150 nan 0.000 0.492 55 Q N 0.769 120.656 119.800 0.146 0.000 2.327 55 Q HA 0.418 4.854 4.340 0.161 0.000 0.254 55 Q C -0.664 175.578 176.000 0.402 0.000 0.952 55 Q CA -0.337 55.608 55.803 0.236 0.000 0.884 55 Q CB 1.389 30.244 28.738 0.195 0.000 1.224 55 Q HN 0.533 nan 8.270 nan 0.000 0.422 56 V N 1.794 121.902 119.914 0.324 0.000 2.427 56 V HA 0.099 4.316 4.120 0.161 0.000 0.286 56 V C -0.273 175.885 176.094 0.106 0.000 1.034 56 V CA -0.533 61.919 62.300 0.254 0.000 0.893 56 V CB 1.148 33.076 31.823 0.175 0.000 0.982 56 V HN 0.742 nan 8.190 nan 0.000 0.452 57 H N 3.917 122.802 119.070 -0.309 0.000 2.969 57 H HA 0.176 4.827 4.556 0.159 0.000 0.269 57 H C 0.747 175.853 175.328 -0.370 0.000 1.223 57 H CA -0.694 54.823 56.048 -0.886 0.000 1.400 57 H CB 1.016 30.075 29.762 -1.171 0.000 1.500 57 H HN 0.628 nan 8.280 nan 0.000 0.486 58 L N 7.093 128.253 121.223 -0.106 0.000 2.072 58 L HA 0.011 4.447 4.340 0.161 0.000 0.205 58 L C 0.000 176.960 176.870 0.150 0.000 1.079 58 L CA 1.016 55.911 54.840 0.090 0.000 0.752 58 L CB 0.039 42.226 42.059 0.212 0.000 0.906 58 L HN 0.624 nan 8.230 nan 0.000 0.436 59 W N -1.314 119.845 121.300 -0.236 0.000 3.146 59 W HA 0.496 5.250 4.660 0.156 0.000 0.319 59 W C -1.186 175.120 176.519 -0.355 0.000 1.258 59 W CA -0.974 56.219 57.345 -0.254 0.000 1.189 59 W CB 0.657 30.064 29.460 -0.089 0.000 1.412 59 W HN -0.059 nan 8.180 nan 0.000 0.567 60 E N 2.270 122.380 120.200 -0.149 0.000 2.255 60 E HA 0.157 4.604 4.350 0.161 0.000 0.256 60 E C 0.693 177.331 176.600 0.064 0.000 0.887 60 E CA -0.334 55.938 56.400 -0.213 0.000 0.782 60 E CB 2.406 31.932 29.700 -0.291 0.000 1.214 60 E HN 0.534 nan 8.360 nan 0.000 0.417 61 K N 2.148 122.573 120.400 0.041 0.000 2.009 61 K HA -0.179 4.238 4.320 0.161 0.000 0.210 61 K C 1.814 178.503 176.600 0.147 0.000 1.049 61 K CA 2.186 58.605 56.287 0.221 0.000 0.929 61 K CB -0.045 32.558 32.500 0.172 0.000 0.714 61 K HN 0.524 nan 8.250 nan 0.000 0.440 62 S N 0.205 115.961 115.700 0.093 0.000 2.374 62 S HA -0.170 4.397 4.470 0.161 0.000 0.227 62 S C 1.947 176.608 174.600 0.101 0.000 1.037 62 S CA 1.790 60.044 58.200 0.090 0.000 1.024 62 S CB -0.521 62.726 63.200 0.078 0.000 0.861 62 S HN 0.459 nan 8.310 nan 0.000 0.456 63 S N -0.119 115.640 115.700 0.098 0.000 2.556 63 S HA 0.351 4.918 4.470 0.161 0.000 0.216 63 S C 0.846 175.539 174.600 0.155 0.000 0.970 63 S CA 0.524 58.804 58.200 0.133 0.000 0.912 63 S CB -0.109 63.150 63.200 0.098 0.000 0.790 63 S HN 0.980 nan 8.310 nan 0.000 0.504 64 S N 0.708 116.490 115.700 0.136 0.000 3.561 64 S HA -0.188 4.378 4.470 0.161 0.000 0.318 64 S C 0.080 174.746 174.600 0.110 0.000 1.181 64 S CA 0.363 58.649 58.200 0.144 0.000 0.916 64 S CB -1.493 61.791 63.200 0.140 0.000 0.966 64 S HN 0.793 nan 8.310 nan 0.000 0.550 65 R N -0.092 120.429 120.500 0.035 0.000 2.598 65 R HA 0.754 5.190 4.340 0.161 0.000 0.279 65 R C -0.507 175.803 176.300 0.016 0.000 0.984 65 R CA -0.608 55.450 56.100 -0.071 0.000 0.999 65 R CB 1.690 31.805 30.300 -0.308 0.000 1.114 65 R HN 0.162 nan 8.270 nan 0.000 0.493 66 V N 1.100 121.023 119.914 0.016 0.000 2.760 66 V HA 0.438 4.655 4.120 0.161 0.000 0.309 66 V C -0.296 175.856 176.094 0.098 0.000 1.077 66 V CA -1.133 61.236 62.300 0.114 0.000 0.910 66 V CB 1.899 33.811 31.823 0.148 0.000 1.008 66 V HN 0.961 nan 8.190 nan 0.000 0.424 67 A N 3.095 126.015 122.820 0.165 0.000 2.425 67 A HA 0.472 4.888 4.320 0.161 0.000 0.249 67 A C 0.165 177.910 177.584 0.267 0.000 1.084 67 A CA -0.074 52.072 52.037 0.181 0.000 0.781 67 A CB 0.132 19.264 19.000 0.220 0.000 1.019 67 A HN 0.822 nan 8.150 nan 0.000 0.490 68 N N 1.322 120.101 118.700 0.133 0.000 2.419 68 N HA 0.592 5.429 4.740 0.161 0.000 0.277 68 N C -1.336 174.230 175.510 0.095 0.000 1.006 68 N CA -0.229 52.840 53.050 0.031 0.000 0.923 68 N CB 0.828 39.280 38.487 -0.058 0.000 1.140 68 N HN 0.513 nan 8.380 nan 0.000 0.488 69 F N 0.633 120.619 119.950 0.061 0.000 2.613 69 F HA 0.594 5.225 4.527 0.173 0.000 0.314 69 F C -1.248 174.484 175.800 -0.112 0.000 1.075 69 F CA -0.890 57.045 58.000 -0.108 0.000 0.945 69 F CB 1.263 40.220 39.000 -0.072 0.000 1.310 69 F HN 0.278 nan 8.300 nan 0.000 0.467 70 Q N 1.147 120.954 119.800 0.012 0.000 2.315 70 Q HA 0.553 4.990 4.340 0.161 0.000 0.273 70 Q C -1.659 174.332 176.000 -0.016 0.000 1.053 70 Q CA -1.118 54.701 55.803 0.027 0.000 0.817 70 Q CB 2.478 31.174 28.738 -0.069 0.000 1.326 70 Q HN 0.812 nan 8.270 nan 0.000 0.423 71 S N 1.890 117.708 115.700 0.195 0.000 2.707 71 S HA 0.257 4.824 4.470 0.161 0.000 0.303 71 S C -1.354 173.438 174.600 0.321 0.000 1.132 71 S CA -0.424 57.967 58.200 0.319 0.000 1.046 71 S CB 1.101 64.444 63.200 0.238 0.000 1.004 71 S HN 0.475 nan 8.310 nan 0.000 0.483 72 Q N 4.331 124.343 119.800 0.353 0.000 2.316 72 Q HA 0.647 5.084 4.340 0.161 0.000 0.264 72 Q C -1.362 174.940 176.000 0.504 0.000 0.987 72 Q CA -0.523 55.421 55.803 0.235 0.000 0.852 72 Q CB 1.201 30.010 28.738 0.118 0.000 1.287 72 Q HN 0.741 nan 8.270 nan 0.000 0.448 73 F N -0.716 119.386 119.950 0.253 0.000 2.713 73 F HA 0.711 5.358 4.527 0.200 0.000 0.311 73 F C -1.288 174.607 175.800 0.158 0.000 1.141 73 F CA -0.999 57.163 58.000 0.271 0.000 0.939 73 F CB 1.054 40.243 39.000 0.315 0.000 1.325 73 F HN 0.356 nan 8.300 nan 0.000 0.453 74 S N 1.162 117.076 115.700 0.357 0.000 2.549 74 S HA 0.914 5.480 4.470 0.161 0.000 0.280 74 S C -1.322 173.440 174.600 0.269 0.000 1.109 74 S CA -0.613 57.679 58.200 0.153 0.000 0.905 74 S CB 2.088 65.319 63.200 0.052 0.000 1.081 74 S HN 1.489 nan 8.310 nan 0.000 0.477 75 F N -0.797 119.202 119.950 0.081 0.000 2.715 75 F HA 0.928 5.561 4.527 0.178 0.000 0.318 75 F C -0.848 175.007 175.800 0.091 0.000 1.141 75 F CA -0.715 57.328 58.000 0.071 0.000 0.950 75 F CB 1.209 40.237 39.000 0.048 0.000 1.374 75 F HN 0.872 nan 8.300 nan 0.000 0.477 76 S N 0.924 116.794 115.700 0.284 0.000 2.541 76 S HA 0.846 5.413 4.470 0.161 0.000 0.271 76 S C -1.692 173.088 174.600 0.300 0.000 1.133 76 S CA -0.870 57.446 58.200 0.194 0.000 0.876 76 S CB 1.754 65.021 63.200 0.112 0.000 1.105 76 S HN 0.882 nan 8.310 nan 0.000 0.470 77 L N 1.425 122.800 121.223 0.253 0.000 2.362 77 L HA 0.725 5.162 4.340 0.161 0.000 0.271 77 L C -0.399 176.520 176.870 0.081 0.000 1.002 77 L CA -0.693 54.242 54.840 0.159 0.000 0.818 77 L CB 2.128 44.322 42.059 0.225 0.000 1.298 77 L HN 0.795 nan 8.230 nan 0.000 0.420 78 K N 1.396 121.812 120.400 0.026 0.000 2.501 78 K HA 0.688 5.104 4.320 0.161 0.000 0.252 78 K C -1.544 175.066 176.600 0.018 0.000 0.934 78 K CA -0.321 55.982 56.287 0.028 0.000 0.797 78 K CB 2.275 34.798 32.500 0.038 0.000 1.270 78 K HN 0.556 nan 8.250 nan 0.000 0.431 79 S N 3.213 118.922 115.700 0.016 0.000 2.548 79 S HA 0.376 4.942 4.470 0.161 0.000 0.278 79 S C -2.376 172.224 174.600 0.000 0.000 1.150 79 S CA -1.017 57.190 58.200 0.012 0.000 0.907 79 S CB 1.397 64.577 63.200 -0.034 0.000 1.108 79 S HN 0.608 nan 8.310 nan 0.000 0.459 80 P HA 0.150 nan 4.420 nan 0.000 0.233 80 P C 0.152 177.437 177.300 -0.026 0.000 1.167 80 P CA 0.204 63.309 63.100 0.009 0.000 0.770 80 P CB 0.068 31.795 31.700 0.044 0.000 0.837 81 L N 0.512 121.687 121.223 -0.080 0.000 2.439 81 L HA 0.154 4.591 4.340 0.161 0.000 0.261 81 L C 1.987 178.818 176.870 -0.065 0.000 1.153 81 L CA -0.223 54.550 54.840 -0.111 0.000 0.808 81 L CB 0.662 42.573 42.059 -0.246 0.000 1.126 81 L HN -0.110 nan 8.230 nan 0.000 0.460 82 S N -0.415 115.257 115.700 -0.047 0.000 2.527 82 S HA -0.061 4.505 4.470 0.161 0.000 0.222 82 S C 0.618 175.214 174.600 -0.005 0.000 0.985 82 S CA 0.290 58.478 58.200 -0.021 0.000 0.921 82 S CB -0.591 62.601 63.200 -0.014 0.000 0.772 82 S HN 0.860 nan 8.310 nan 0.000 0.529 83 N N 0.614 119.307 118.700 -0.012 0.000 2.723 83 N HA 0.398 5.234 4.740 0.161 0.000 0.290 83 N C 0.233 175.773 175.510 0.050 0.000 1.882 83 N CA -0.782 52.296 53.050 0.047 0.000 0.851 83 N CB 0.741 39.279 38.487 0.085 0.000 1.234 83 N HN 0.216 nan 8.380 nan 0.000 0.491 84 G N 0.362 109.172 108.800 0.017 0.000 2.414 84 G HA2 0.425 4.482 3.960 0.161 0.000 0.236 84 G HA3 0.425 4.482 3.960 0.161 0.000 0.236 84 G C -0.285 174.673 174.900 0.098 0.000 1.293 84 G CA -0.086 45.011 45.100 -0.006 0.000 0.869 84 G HN 0.596 nan 8.290 nan 0.000 0.556 85 A N 1.416 124.267 122.820 0.051 0.000 2.566 85 A HA 0.712 5.129 4.320 0.161 0.000 0.292 85 A C 0.271 177.985 177.584 0.217 0.000 1.112 85 A CA -0.574 51.529 52.037 0.109 0.000 0.707 85 A CB 1.459 20.324 19.000 -0.225 0.000 1.302 85 A HN 0.521 nan 8.150 nan 0.000 0.409 86 D N -0.479 120.089 120.400 0.280 0.000 2.454 86 D HA 0.392 5.128 4.640 0.161 0.000 0.219 86 D C 0.689 177.176 176.300 0.311 0.000 1.081 86 D CA 1.524 55.664 54.000 0.233 0.000 0.867 86 D CB 1.254 42.133 40.800 0.131 0.000 1.054 86 D HN 1.159 nan 8.370 nan 0.000 0.500 87 G N 0.986 110.004 108.800 0.363 0.000 2.347 87 G HA2 0.152 4.208 3.960 0.161 0.000 0.321 87 G HA3 0.152 4.208 3.960 0.161 0.000 0.321 87 G C -1.907 173.034 174.900 0.067 0.000 1.412 87 G CA -0.799 44.484 45.100 0.305 0.000 0.990 87 G HN 0.087 nan 8.290 nan 0.000 0.637 88 I N 0.112 120.736 120.570 0.090 0.000 2.689 88 I HA 0.853 5.119 4.170 0.161 0.000 0.299 88 I C -0.132 176.011 176.117 0.044 0.000 1.059 88 I CA -0.999 60.266 61.300 -0.059 0.000 1.055 88 I CB 1.906 39.772 38.000 -0.224 0.000 1.243 88 I HN 1.485 nan 8.210 nan 0.000 0.425 89 A N 5.863 128.703 122.820 0.033 0.000 2.486 89 A HA 0.624 5.040 4.320 0.161 0.000 0.300 89 A C -1.674 175.938 177.584 0.046 0.000 1.048 89 A CA -0.430 51.661 52.037 0.090 0.000 0.696 89 A CB 1.265 20.256 19.000 -0.016 0.000 1.278 89 A HN 0.631 nan 8.150 nan 0.000 0.405 90 F N 3.401 123.255 119.950 -0.161 0.000 2.408 90 F HA 0.769 5.389 4.527 0.156 0.000 0.344 90 F C -0.872 174.816 175.800 -0.187 0.000 1.112 90 F CA -1.575 56.036 58.000 -0.649 0.000 1.096 90 F CB 0.693 39.293 39.000 -0.667 0.000 1.129 90 F HN 0.586 nan 8.300 nan 0.000 0.486 91 F N 5.069 124.270 119.950 -1.249 0.000 2.643 91 F HA 0.823 5.274 4.527 -0.126 0.000 0.314 91 F C -1.976 173.280 175.800 -0.907 0.000 1.096 91 F CA -2.168 55.290 58.000 -0.904 0.000 0.953 91 F CB 1.062 39.753 39.000 -0.515 0.000 1.345 91 F HN 0.285 nan 8.300 nan 0.000 0.468 92 I N 1.935 122.170 120.570 -0.557 0.000 2.499 92 I HA 0.818 5.084 4.170 0.161 0.000 0.288 92 I C -0.514 175.482 176.117 -0.200 0.000 1.048 92 I CA -0.864 60.147 61.300 -0.482 0.000 1.062 92 I CB 1.573 39.359 38.000 -0.357 0.000 1.238 92 I HN 1.070 nan 8.210 nan 0.000 0.426 93 A N 6.636 129.347 122.820 -0.181 0.000 2.588 93 A HA 0.873 5.289 4.320 0.161 0.000 0.290 93 A C -3.002 174.562 177.584 -0.033 0.000 1.136 93 A CA -1.592 50.421 52.037 -0.040 0.000 0.681 93 A CB 1.418 20.464 19.000 0.077 0.000 1.282 93 A HN 0.382 nan 8.150 nan 0.000 0.421 94 P HA 0.182 nan 4.420 nan 0.000 0.267 94 P C -2.000 175.298 177.300 -0.002 0.000 1.200 94 P CA -0.573 62.537 63.100 0.015 0.000 0.772 94 P CB 0.248 31.959 31.700 0.018 0.000 0.855 95 P HA -0.206 nan 4.420 nan 0.000 0.217 95 P C 0.525 177.808 177.300 -0.029 0.000 1.148 95 P CA 1.591 64.683 63.100 -0.015 0.000 0.834 95 P CB -0.221 31.472 31.700 -0.012 0.000 0.783 96 D N -2.701 117.685 120.400 -0.024 0.000 2.336 96 D HA -0.002 4.734 4.640 0.161 0.000 0.228 96 D C 0.234 176.521 176.300 -0.021 0.000 1.120 96 D CA 0.013 53.996 54.000 -0.027 0.000 0.839 96 D CB -1.301 39.482 40.800 -0.028 0.000 0.932 96 D HN -0.030 nan 8.370 nan 0.000 0.509 97 T N 0.603 115.150 114.554 -0.011 0.000 2.928 97 T HA 0.321 4.767 4.350 0.161 0.000 0.305 97 T C 0.121 174.817 174.700 -0.006 0.000 1.035 97 T CA 0.250 62.349 62.100 -0.002 0.000 1.145 97 T CB 0.312 69.209 68.868 0.048 0.000 0.963 97 T HN 0.420 nan 8.240 nan 0.000 0.545 98 T N 2.436 116.972 114.554 -0.031 0.000 2.883 98 T HA 0.576 5.023 4.350 0.161 0.000 0.296 98 T C 0.067 174.724 174.700 -0.071 0.000 1.117 98 T CA -1.018 61.060 62.100 -0.037 0.000 1.006 98 T CB 0.733 69.580 68.868 -0.034 0.000 1.191 98 T HN 0.568 nan 8.240 nan 0.000 0.508 99 I N 2.586 123.113 120.570 -0.073 0.000 2.662 99 I HA 0.175 4.442 4.170 0.161 0.000 0.285 99 I C -2.020 174.043 176.117 -0.090 0.000 1.161 99 I CA -1.451 59.787 61.300 -0.102 0.000 1.415 99 I CB 0.105 38.056 38.000 -0.082 0.000 1.385 99 I HN 0.472 nan 8.210 nan 0.000 0.552 100 P HA 0.028 nan 4.420 nan 0.000 0.271 100 P C -0.315 176.951 177.300 -0.058 0.000 1.216 100 P CA -0.266 62.785 63.100 -0.082 0.000 0.776 100 P CB 0.698 32.339 31.700 -0.098 0.000 0.881 101 S N 2.389 118.064 115.700 -0.040 0.000 2.525 101 S HA 0.326 4.893 4.470 0.161 0.000 0.285 101 S C 1.320 175.906 174.600 -0.023 0.000 1.283 101 S CA 0.794 58.977 58.200 -0.029 0.000 1.072 101 S CB -1.235 61.953 63.200 -0.022 0.000 0.867 101 S HN 0.897 nan 8.310 nan 0.000 0.492 102 G N 3.353 112.141 108.800 -0.020 0.000 2.198 102 G HA2 -0.263 3.793 3.960 0.161 0.000 0.260 102 G HA3 -0.263 3.793 3.960 0.161 0.000 0.260 102 G C 0.473 175.368 174.900 -0.009 0.000 1.025 102 G CA 0.567 45.661 45.100 -0.010 0.000 0.769 102 G HN 1.537 nan 8.290 nan 0.000 0.507 103 S N -0.742 114.943 115.700 -0.026 0.000 2.614 103 S HA 0.561 5.128 4.470 0.161 0.000 0.230 103 S C 1.384 175.968 174.600 -0.027 0.000 0.952 103 S CA 0.577 58.759 58.200 -0.031 0.000 0.949 103 S CB 0.721 63.877 63.200 -0.073 0.000 0.786 103 S HN 1.417 nan 8.310 nan 0.000 0.478 104 G N 0.604 109.397 108.800 -0.013 0.000 2.611 104 G HA2 0.503 4.560 3.960 0.161 0.000 0.273 104 G HA3 0.503 4.560 3.960 0.161 0.000 0.273 104 G C 0.907 175.820 174.900 0.022 0.000 1.305 104 G CA -0.121 44.974 45.100 -0.009 0.000 1.010 104 G HN 1.095 nan 8.290 nan 0.000 0.509 105 G N -0.429 108.381 108.800 0.018 0.000 2.651 105 G HA2 -0.043 4.013 3.960 0.161 0.000 0.315 105 G HA3 -0.043 4.013 3.960 0.161 0.000 0.315 105 G C 1.574 176.537 174.900 0.104 0.000 1.258 105 G CA 1.111 46.233 45.100 0.037 0.000 1.002 105 G HN 1.838 nan 8.290 nan 0.000 0.551 106 G N -0.213 108.713 108.800 0.209 0.000 2.535 106 G HA2 0.181 4.237 3.960 0.161 0.000 0.218 106 G HA3 0.181 4.237 3.960 0.161 0.000 0.218 106 G C 1.608 176.702 174.900 0.323 0.000 1.122 106 G CA 1.140 46.472 45.100 0.387 0.000 0.769 106 G HN 0.690 nan 8.290 nan 0.000 0.549 107 L N -0.155 121.164 121.223 0.159 0.000 2.591 107 L HA 0.288 4.724 4.340 0.161 0.000 0.228 107 L C 1.122 178.022 176.870 0.050 0.000 1.133 107 L CA -0.140 54.734 54.840 0.058 0.000 0.880 107 L CB -0.185 41.886 42.059 0.020 0.000 1.033 107 L HN 0.143 nan 8.230 nan 0.000 0.450 108 L N 0.427 121.668 121.223 0.031 0.000 4.137 108 L HA -0.325 4.112 4.340 0.161 0.000 0.421 108 L C 1.225 178.001 176.870 -0.158 0.000 1.162 108 L CA 0.466 55.275 54.840 -0.052 0.000 0.978 108 L CB -2.402 39.637 42.059 -0.032 0.000 1.957 108 L HN 0.581 nan 8.230 nan 0.000 0.978 109 G N -1.064 107.650 108.800 -0.144 0.000 2.155 109 G HA2 -0.329 3.727 3.960 0.161 0.000 0.257 109 G HA3 -0.329 3.727 3.960 0.161 0.000 0.257 109 G C 0.620 175.313 174.900 -0.346 0.000 0.983 109 G CA 0.550 45.525 45.100 -0.207 0.000 0.676 109 G HN 0.435 nan 8.290 nan 0.000 0.528 110 L N -2.217 118.774 121.223 -0.387 0.000 2.500 110 L HA 0.486 4.923 4.340 0.161 0.000 0.219 110 L C 0.686 177.059 176.870 -0.829 0.000 1.057 110 L CA 0.232 54.647 54.840 -0.709 0.000 0.854 110 L CB 0.209 41.754 42.059 -0.857 0.000 1.078 110 L HN 0.155 nan 8.230 nan 0.000 0.480 111 F N -0.350 119.473 119.950 -0.212 0.000 2.577 111 F HA 0.661 5.298 4.527 0.184 0.000 0.318 111 F C 0.333 176.044 175.800 -0.149 0.000 1.065 111 F CA -1.112 56.779 58.000 -0.182 0.000 0.929 111 F CB 1.232 40.103 39.000 -0.216 0.000 1.237 111 F HN -0.297 nan 8.300 nan 0.000 0.468 112 A N 2.387 125.255 122.820 0.079 0.000 2.327 112 A HA 0.551 4.968 4.320 0.161 0.000 0.283 112 A C -2.009 175.580 177.584 0.009 0.000 1.127 112 A CA -1.452 50.596 52.037 0.018 0.000 0.810 112 A CB 0.496 19.498 19.000 0.003 0.000 1.066 112 A HN 0.601 nan 8.150 nan 0.000 0.492 113 P HA -0.170 nan 4.420 nan 0.000 0.215 113 P C 1.679 178.963 177.300 -0.027 0.000 1.157 113 P CA 2.138 65.226 63.100 -0.020 0.000 0.874 113 P CB 0.157 31.860 31.700 0.005 0.000 0.790 114 G N -1.385 107.406 108.800 -0.013 0.000 2.448 114 G HA2 -0.186 3.871 3.960 0.161 0.000 0.219 114 G HA3 -0.186 3.871 3.960 0.161 0.000 0.219 114 G C 1.003 175.889 174.900 -0.023 0.000 1.127 114 G CA 1.624 46.715 45.100 -0.013 0.000 0.766 114 G HN 0.429 nan 8.290 nan 0.000 0.552 115 T N -3.503 111.036 114.554 -0.025 0.000 3.288 115 T HA 0.620 5.067 4.350 0.161 0.000 0.293 115 T C 1.859 176.519 174.700 -0.067 0.000 1.008 115 T CA 0.772 62.854 62.100 -0.030 0.000 0.929 115 T CB 0.854 69.724 68.868 0.003 0.000 1.152 115 T HN 0.213 nan 8.240 nan 0.000 0.517 116 A N 1.909 124.645 122.820 -0.140 0.000 2.024 116 A HA -0.071 4.345 4.320 0.161 0.000 0.220 116 A C 2.022 179.284 177.584 -0.536 0.000 1.164 116 A CA 1.138 52.960 52.037 -0.358 0.000 0.643 116 A CB -0.393 18.344 19.000 -0.438 0.000 0.806 116 A HN 0.631 nan 8.150 nan 0.000 0.451 117 Q N -0.950 118.658 119.800 -0.321 0.000 2.155 117 Q HA 0.128 4.564 4.340 0.161 0.000 0.220 117 Q C -0.414 175.493 176.000 -0.155 0.000 0.819 117 Q CA -0.349 55.290 55.803 -0.273 0.000 1.032 117 Q CB 0.331 28.951 28.738 -0.196 0.000 1.151 117 Q HN 0.458 nan 8.270 nan 0.000 0.487 118 N N 1.473 120.102 118.700 -0.118 0.000 2.589 118 N HA 0.012 4.848 4.740 0.161 0.000 0.232 118 N C 0.867 176.355 175.510 -0.037 0.000 1.015 118 N CA 0.202 53.218 53.050 -0.057 0.000 0.931 118 N CB 1.235 39.703 38.487 -0.033 0.000 1.150 118 N HN 0.162 nan 8.380 nan 0.000 0.512 119 T N -0.751 113.782 114.554 -0.035 0.000 2.929 119 T HA -0.166 4.280 4.350 0.161 0.000 0.271 119 T C 1.545 176.255 174.700 0.017 0.000 1.085 119 T CA 1.531 63.626 62.100 -0.008 0.000 1.125 119 T CB -0.184 68.679 68.868 -0.008 0.000 0.874 119 T HN 0.385 nan 8.240 nan 0.000 0.494 120 S N 0.281 115.988 115.700 0.012 0.000 2.593 120 S HA 0.570 5.136 4.470 0.161 0.000 0.217 120 S C 1.811 176.425 174.600 0.023 0.000 0.966 120 S CA -0.017 58.195 58.200 0.019 0.000 0.914 120 S CB -0.082 63.126 63.200 0.014 0.000 0.776 120 S HN 0.678 nan 8.310 nan 0.000 0.523 121 A N 1.253 124.087 122.820 0.024 0.000 2.343 121 A HA 0.396 4.813 4.320 0.161 0.000 0.223 121 A C 0.485 178.095 177.584 0.043 0.000 1.214 121 A CA -0.448 51.606 52.037 0.028 0.000 0.900 121 A CB 0.107 19.118 19.000 0.019 0.000 0.942 121 A HN 0.476 nan 8.150 nan 0.000 0.507 122 N N -0.065 118.672 118.700 0.062 0.000 2.381 122 N HA 0.451 5.288 4.740 0.161 0.000 0.294 122 N C -1.175 174.370 175.510 0.059 0.000 1.216 122 N CA -0.338 52.760 53.050 0.079 0.000 0.803 122 N CB 1.243 39.849 38.487 0.197 0.000 1.372 122 N HN 0.198 nan 8.380 nan 0.000 0.500 123 Q N 1.053 120.872 119.800 0.032 0.000 3.021 123 Q HA 0.476 4.913 4.340 0.161 0.000 0.234 123 Q C -1.649 174.354 176.000 0.004 0.000 0.930 123 Q CA -0.360 55.461 55.803 0.031 0.000 0.714 123 Q CB 1.923 30.683 28.738 0.035 0.000 1.325 123 Q HN 0.343 nan 8.270 nan 0.000 0.473 124 V N 2.762 122.683 119.914 0.011 0.000 3.036 124 V HA 0.558 4.775 4.120 0.161 0.000 0.288 124 V C -1.980 174.121 176.094 0.012 0.000 1.407 124 V CA -0.474 61.814 62.300 -0.020 0.000 0.983 124 V CB 2.196 33.932 31.823 -0.144 0.000 1.128 124 V HN 0.605 nan 8.190 nan 0.000 0.439 125 I N 5.460 126.024 120.570 -0.010 0.000 2.466 125 I HA 0.894 5.161 4.170 0.161 0.000 0.289 125 I C -0.017 176.083 176.117 -0.029 0.000 1.026 125 I CA -0.456 60.846 61.300 0.003 0.000 1.078 125 I CB 1.894 39.899 38.000 0.007 0.000 1.249 125 I HN 0.919 nan 8.210 nan 0.000 0.429 126 A N 5.471 128.295 122.820 0.005 0.000 2.539 126 A HA 0.829 5.245 4.320 0.161 0.000 0.296 126 A C -1.472 176.138 177.584 0.043 0.000 1.073 126 A CA -0.522 51.510 52.037 -0.008 0.000 0.700 126 A CB 2.053 21.039 19.000 -0.023 0.000 1.296 126 A HN 0.348 nan 8.150 nan 0.000 0.405 127 V N 2.437 122.408 119.914 0.096 0.000 2.350 127 V HA 0.400 4.616 4.120 0.161 0.000 0.285 127 V C -0.132 175.952 176.094 -0.017 0.000 1.014 127 V CA -0.337 62.008 62.300 0.074 0.000 0.831 127 V CB 0.984 32.967 31.823 0.267 0.000 1.000 127 V HN 0.997 nan 8.190 nan 0.000 0.433 128 E N 4.122 124.213 120.200 -0.181 0.000 2.222 128 E HA 0.673 5.120 4.350 0.161 0.000 0.272 128 E C -1.548 174.708 176.600 -0.573 0.000 0.982 128 E CA -0.742 55.548 56.400 -0.182 0.000 0.842 128 E CB 1.736 31.406 29.700 -0.051 0.000 1.144 128 E HN 0.400 nan 8.360 nan 0.000 0.397 129 F N 1.483 121.337 119.950 -0.160 0.000 2.443 129 F HA 0.221 4.838 4.527 0.151 0.000 0.369 129 F C -0.359 175.419 175.800 -0.037 0.000 1.090 129 F CA -0.938 56.852 58.000 -0.349 0.000 1.129 129 F CB 1.205 39.918 39.000 -0.478 0.000 1.367 129 F HN 0.437 nan 8.300 nan 0.000 0.465 130 D N 1.730 122.127 120.400 -0.004 0.000 2.317 130 D HA 0.132 4.869 4.640 0.161 0.000 0.234 130 D C 1.055 177.518 176.300 0.272 0.000 1.112 130 D CA 0.092 54.125 54.000 0.054 0.000 0.840 130 D CB 1.486 42.104 40.800 -0.302 0.000 1.078 130 D HN 0.567 nan 8.370 nan 0.000 0.486 131 T N 0.881 115.695 114.554 0.433 0.000 3.060 131 T HA 0.168 4.614 4.350 0.161 0.000 0.249 131 T C 0.431 175.425 174.700 0.490 0.000 1.079 131 T CA -0.323 62.054 62.100 0.462 0.000 1.013 131 T CB -0.085 69.023 68.868 0.400 0.000 0.975 131 T HN 0.200 nan 8.240 nan 0.000 0.518 132 F N 3.142 123.258 119.950 0.278 0.000 2.477 132 F HA 0.521 5.144 4.527 0.161 0.000 0.335 132 F C -0.832 175.055 175.800 0.144 0.000 1.130 132 F CA -2.065 55.992 58.000 0.095 0.000 0.948 132 F CB 1.504 40.532 39.000 0.046 0.000 1.154 132 F HN 0.208 nan 8.300 nan 0.000 0.439 133 Y N 3.503 123.521 120.300 -0.469 0.000 2.742 133 Y HA 0.670 5.315 4.550 0.158 0.000 0.248 133 Y C 0.109 175.697 175.900 -0.520 0.000 1.132 133 Y CA -1.153 56.734 58.100 -0.355 0.000 1.142 133 Y CB -0.968 37.404 38.460 -0.147 0.000 1.222 133 Y HN 0.573 nan 8.280 nan 0.000 0.575 134 A N 1.845 124.015 122.820 -1.084 0.000 2.561 134 A HA 0.036 4.453 4.320 0.161 0.000 0.251 134 A C 1.144 178.500 177.584 -0.379 0.000 1.062 134 A CA -0.032 51.593 52.037 -0.687 0.000 0.761 134 A CB 0.415 19.038 19.000 -0.628 0.000 0.986 134 A HN 0.553 nan 8.150 nan 0.000 0.510 135 Q N 1.597 121.240 119.800 -0.261 0.000 2.439 135 Q HA -0.159 4.278 4.340 0.161 0.000 0.211 135 Q C 1.109 177.000 176.000 -0.182 0.000 0.978 135 Q CA 1.660 57.338 55.803 -0.209 0.000 0.897 135 Q CB -0.055 28.599 28.738 -0.140 0.000 0.956 135 Q HN 1.004 nan 8.270 nan 0.000 0.483 136 D N -1.188 119.120 120.400 -0.153 0.000 2.305 136 D HA -0.048 4.689 4.640 0.161 0.000 0.206 136 D C 1.500 177.744 176.300 -0.093 0.000 0.974 136 D CA 1.105 55.046 54.000 -0.099 0.000 0.871 136 D CB 0.158 40.922 40.800 -0.061 0.000 0.947 136 D HN 0.185 nan 8.370 nan 0.000 0.516 137 S N 0.119 115.748 115.700 -0.118 0.000 2.748 137 S HA 0.063 4.629 4.470 0.161 0.000 0.241 137 S C 1.027 175.434 174.600 -0.321 0.000 1.064 137 S CA -0.409 57.740 58.200 -0.083 0.000 0.892 137 S CB -0.595 62.647 63.200 0.071 0.000 0.810 137 S HN 0.073 nan 8.310 nan 0.000 0.555 138 N N 3.043 121.441 118.700 -0.505 0.000 3.298 138 N HA 0.150 4.987 4.740 0.161 0.000 0.292 138 N C 0.616 175.404 175.510 -1.205 0.000 1.271 138 N CA 0.439 52.727 53.050 -1.269 0.000 1.184 138 N CB 0.622 38.679 38.487 -0.716 0.000 1.452 138 N HN 0.643 nan 8.380 nan 0.000 0.534 139 T N -2.139 111.888 114.554 -0.878 0.000 2.897 139 T HA -0.164 4.283 4.350 0.161 0.000 0.271 139 T C 1.487 176.010 174.700 -0.295 0.000 1.084 139 T CA 0.750 62.606 62.100 -0.406 0.000 1.123 139 T CB -0.398 68.385 68.868 -0.140 0.000 0.865 139 T HN 0.684 nan 8.240 nan 0.000 0.496 140 W N 1.238 122.514 121.300 -0.040 0.000 2.905 140 W HA 0.444 5.202 4.660 0.163 0.000 0.251 140 W C -0.405 176.062 176.519 -0.087 0.000 1.305 140 W CA -0.829 56.477 57.345 -0.065 0.000 1.465 140 W CB -0.273 29.144 29.460 -0.072 0.000 1.122 140 W HN -0.072 nan 8.180 nan 0.000 0.659 141 D N 2.900 123.062 120.400 -0.397 0.000 2.283 141 D HA 0.185 4.921 4.640 0.161 0.000 0.248 141 D C -1.846 174.247 176.300 -0.344 0.000 1.072 141 D CA -1.742 52.104 54.000 -0.258 0.000 0.929 141 D CB 0.913 41.611 40.800 -0.170 0.000 1.182 141 D HN -0.129 nan 8.370 nan 0.000 0.433 142 P HA 0.073 nan 4.420 nan 0.000 0.274 142 P C -0.191 176.658 177.300 -0.752 0.000 1.246 142 P CA -0.450 62.231 63.100 -0.698 0.000 0.795 142 P CB 0.704 31.811 31.700 -0.989 0.000 1.006 143 N N 1.037 119.326 118.700 -0.684 0.000 3.303 143 N HA 0.145 4.981 4.740 0.161 0.000 0.304 143 N C -1.227 173.978 175.510 -0.508 0.000 1.302 143 N CA -0.227 52.611 53.050 -0.353 0.000 1.213 143 N CB -1.263 37.167 38.487 -0.095 0.000 1.481 143 N HN 0.306 nan 8.380 nan 0.000 0.546 144 Y N -2.716 117.091 120.300 -0.821 0.000 2.786 144 Y HA 0.407 5.053 4.550 0.160 0.000 0.365 144 Y C -3.192 172.221 175.900 -0.811 0.000 1.171 144 Y CA -2.357 55.042 58.100 -1.168 0.000 1.214 144 Y CB -0.131 38.084 38.460 -0.409 0.000 1.411 144 Y HN -0.063 nan 8.280 nan 0.000 0.485 145 P HA 0.156 nan 4.420 nan 0.000 0.268 145 P C -0.821 176.779 177.300 0.501 0.000 1.205 145 P CA 1.035 64.263 63.100 0.213 0.000 0.771 145 P CB 0.753 32.547 31.700 0.158 0.000 0.858 146 H N 0.820 120.163 119.070 0.455 0.000 2.981 146 H HA 0.513 5.166 4.556 0.163 0.000 0.327 146 H C -1.182 174.250 175.328 0.173 0.000 1.342 146 H CA -1.107 55.169 56.048 0.379 0.000 1.123 146 H CB 0.606 30.540 29.762 0.287 0.000 1.851 146 H HN 0.219 nan 8.280 nan 0.000 0.531 147 I N 0.913 121.504 120.570 0.035 0.000 2.377 147 I HA 0.550 4.817 4.170 0.161 0.000 0.293 147 I C 0.373 176.433 176.117 -0.096 0.000 0.987 147 I CA -0.438 60.647 61.300 -0.357 0.000 1.185 147 I CB 1.871 39.591 38.000 -0.466 0.000 1.341 147 I HN 0.775 nan 8.210 nan 0.000 0.455 148 G N 6.369 115.079 108.800 -0.150 0.000 2.612 148 G HA2 0.711 4.768 3.960 0.161 0.000 0.298 148 G HA3 0.711 4.768 3.960 0.161 0.000 0.298 148 G C -1.117 173.742 174.900 -0.068 0.000 1.336 148 G CA -0.520 44.574 45.100 -0.010 0.000 0.953 148 G HN 0.447 nan 8.290 nan 0.000 0.482 149 I N 1.727 122.261 120.570 -0.059 0.000 2.312 149 I HA 0.243 4.510 4.170 0.161 0.000 0.290 149 I C -0.949 175.108 176.117 -0.100 0.000 1.008 149 I CA -0.695 60.563 61.300 -0.070 0.000 1.226 149 I CB 1.673 39.616 38.000 -0.096 0.000 1.371 149 I HN 0.225 nan 8.210 nan 0.000 0.468 150 D N 6.556 126.932 120.400 -0.039 0.000 2.256 150 D HA 0.378 5.114 4.640 0.161 0.000 0.240 150 D C -0.558 175.747 176.300 0.008 0.000 1.062 150 D CA -0.160 53.830 54.000 -0.015 0.000 0.832 150 D CB 2.571 43.416 40.800 0.076 0.000 1.135 150 D HN 0.038 nan 8.370 nan 0.000 0.484 151 V N 4.012 123.915 119.914 -0.019 0.000 2.340 151 V HA 0.198 4.414 4.120 0.161 0.000 0.277 151 V C 0.189 176.312 176.094 0.048 0.000 1.017 151 V CA -0.832 61.482 62.300 0.023 0.000 0.820 151 V CB 0.631 32.464 31.823 0.015 0.000 1.028 151 V HN 0.547 nan 8.190 nan 0.000 0.436 152 N N 1.593 120.369 118.700 0.128 0.000 2.753 152 N HA -0.182 4.655 4.740 0.161 0.000 0.251 152 N C 0.082 175.649 175.510 0.094 0.000 1.097 152 N CA 1.639 54.791 53.050 0.171 0.000 0.786 152 N CB -0.688 37.848 38.487 0.083 0.000 1.137 152 N HN 0.782 nan 8.380 nan 0.000 0.566 153 S N -0.983 114.660 115.700 -0.095 0.000 2.537 153 S HA 0.506 5.072 4.470 0.161 0.000 0.271 153 S C 0.426 174.513 174.600 -0.856 0.000 1.148 153 S CA -0.700 57.146 58.200 -0.590 0.000 0.868 153 S CB 1.175 64.179 63.200 -0.325 0.000 1.115 153 S HN 0.031 nan 8.310 nan 0.000 0.461 154 I N 3.007 122.790 120.570 -1.312 0.000 2.830 154 I HA 0.230 4.496 4.170 0.161 0.000 0.263 154 I C 1.193 176.988 176.117 -0.537 0.000 1.230 154 I CA 0.784 61.504 61.300 -0.967 0.000 1.480 154 I CB -0.243 37.018 38.000 -1.231 0.000 1.095 154 I HN 0.621 nan 8.210 nan 0.000 0.455 155 R N 1.035 121.289 120.500 -0.409 0.000 2.308 155 R HA 0.235 4.672 4.340 0.161 0.000 0.325 155 R C -0.134 176.108 176.300 -0.096 0.000 1.161 155 R CA -0.141 55.892 56.100 -0.113 0.000 1.022 155 R CB 0.150 30.414 30.300 -0.061 0.000 1.091 155 R HN 0.198 nan 8.270 nan 0.000 0.497 156 S N 2.403 118.082 115.700 -0.035 0.000 2.561 156 S HA -0.091 4.475 4.470 0.161 0.000 0.294 156 S C 1.706 176.245 174.600 -0.102 0.000 1.294 156 S CA -0.062 58.103 58.200 -0.058 0.000 1.055 156 S CB 1.115 64.316 63.200 0.003 0.000 0.819 156 S HN 0.619 nan 8.310 nan 0.000 0.503 157 V N -0.138 119.661 119.914 -0.193 0.000 3.041 157 V HA 0.260 4.477 4.120 0.161 0.000 0.260 157 V C 0.550 176.523 176.094 -0.202 0.000 1.105 157 V CA 1.193 63.340 62.300 -0.255 0.000 1.125 157 V CB -0.928 30.541 31.823 -0.590 0.000 0.730 157 V HN 0.776 nan 8.190 nan 0.000 0.479 158 K N 0.366 120.671 120.400 -0.159 0.000 2.589 158 K HA 0.533 4.950 4.320 0.161 0.000 0.265 158 K C -1.037 175.559 176.600 -0.005 0.000 0.935 158 K CA 0.217 56.471 56.287 -0.055 0.000 0.850 158 K CB 2.185 34.667 32.500 -0.031 0.000 1.372 158 K HN 0.404 nan 8.250 nan 0.000 0.420 159 T N -0.777 113.804 114.554 0.044 0.000 2.883 159 T HA 0.726 5.173 4.350 0.161 0.000 0.301 159 T C -0.747 174.041 174.700 0.148 0.000 1.158 159 T CA -0.607 61.554 62.100 0.102 0.000 1.007 159 T CB 1.463 70.377 68.868 0.077 0.000 1.186 159 T HN 0.620 nan 8.240 nan 0.000 0.499 160 V N -2.825 117.206 119.914 0.196 0.000 2.925 160 V HA 0.997 5.214 4.120 0.161 0.000 0.311 160 V C 0.039 176.288 176.094 0.258 0.000 1.104 160 V CA -1.055 61.361 62.300 0.194 0.000 0.954 160 V CB 0.761 32.685 31.823 0.169 0.000 1.022 160 V HN 1.427 nan 8.190 nan 0.000 0.427 161 K N 1.674 122.154 120.400 0.134 0.000 2.448 161 K HA 0.468 4.884 4.320 0.161 0.000 0.278 161 K C -0.959 175.809 176.600 0.279 0.000 1.009 161 K CA 0.491 56.803 56.287 0.042 0.000 0.995 161 K CB 0.430 32.759 32.500 -0.285 0.000 0.917 161 K HN 1.526 nan 8.250 nan 0.000 0.481 162 W N 1.744 123.060 121.300 0.026 0.000 3.032 162 W HA 0.450 5.208 4.660 0.164 0.000 0.335 162 W C -1.437 175.084 176.519 0.004 0.000 1.154 162 W CA -1.034 56.221 57.345 -0.149 0.000 1.204 162 W CB 1.681 31.013 29.460 -0.213 0.000 1.416 162 W HN 0.714 nan 8.180 nan 0.000 0.521 163 D N 4.468 124.542 120.400 -0.544 0.000 2.256 163 D HA 0.202 4.938 4.640 0.161 0.000 0.240 163 D C -0.555 175.171 176.300 -0.956 0.000 1.062 163 D CA -0.707 53.005 54.000 -0.480 0.000 0.832 163 D CB 1.897 42.654 40.800 -0.072 0.000 1.135 163 D HN 0.294 nan 8.370 nan 0.000 0.484 164 R N 2.560 122.596 120.500 -0.774 0.000 2.298 164 R HA 0.244 4.680 4.340 0.161 0.000 0.310 164 R C -0.469 175.648 176.300 -0.306 0.000 1.068 164 R CA -0.345 55.374 56.100 -0.635 0.000 0.957 164 R CB 0.619 30.710 30.300 -0.348 0.000 1.003 164 R HN 0.357 nan 8.270 nan 0.000 0.454 165 R N 3.467 123.841 120.500 -0.210 0.000 2.371 165 R HA 0.100 4.537 4.340 0.161 0.000 0.312 165 R C -1.195 175.058 176.300 -0.079 0.000 0.980 165 R CA -0.796 55.168 56.100 -0.226 0.000 0.867 165 R CB 1.400 31.388 30.300 -0.521 0.000 1.163 165 R HN 0.673 nan 8.270 nan 0.000 0.492 166 D N 1.219 121.585 120.400 -0.057 0.000 2.472 166 D HA 0.077 4.813 4.640 0.161 0.000 0.248 166 D C 1.221 177.522 176.300 0.001 0.000 1.174 166 D CA 1.998 55.992 54.000 -0.010 0.000 0.883 166 D CB 0.548 41.339 40.800 -0.014 0.000 1.149 166 D HN 0.752 nan 8.370 nan 0.000 0.488 167 G N 2.885 111.705 108.800 0.034 0.000 2.168 167 G HA2 -0.320 3.736 3.960 0.161 0.000 0.263 167 G HA3 -0.320 3.736 3.960 0.161 0.000 0.263 167 G C 0.189 175.113 174.900 0.040 0.000 0.977 167 G CA 0.166 45.289 45.100 0.038 0.000 0.659 167 G HN 0.584 nan 8.290 nan 0.000 0.533 168 Q N 0.425 120.254 119.800 0.048 0.000 2.293 168 Q HA 0.559 4.995 4.340 0.161 0.000 0.261 168 Q C -0.167 175.914 176.000 0.135 0.000 0.960 168 Q CA -0.401 55.444 55.803 0.071 0.000 0.882 168 Q CB 1.573 30.309 28.738 -0.003 0.000 1.275 168 Q HN 0.234 nan 8.270 nan 0.000 0.445 169 S N 2.019 117.775 115.700 0.093 0.000 2.549 169 S HA 0.239 4.805 4.470 0.161 0.000 0.279 169 S C -0.568 174.007 174.600 -0.042 0.000 1.321 169 S CA -0.428 57.771 58.200 -0.001 0.000 1.054 169 S CB 0.338 63.542 63.200 0.006 0.000 0.899 169 S HN 0.361 nan 8.310 nan 0.000 0.497 170 L N 4.427 125.420 121.223 -0.383 0.000 2.313 170 L HA 0.472 4.909 4.340 0.161 0.000 0.283 170 L C -0.513 176.070 176.870 -0.477 0.000 1.013 170 L CA -0.221 54.276 54.840 -0.572 0.000 0.816 170 L CB 1.110 42.616 42.059 -0.922 0.000 1.236 170 L HN 0.489 nan 8.230 nan 0.000 0.419 171 N N 3.847 122.365 118.700 -0.303 0.000 2.421 171 N HA 0.517 5.354 4.740 0.161 0.000 0.285 171 N C -1.361 173.981 175.510 -0.280 0.000 1.027 171 N CA -0.242 52.669 53.050 -0.231 0.000 0.918 171 N CB 2.198 40.616 38.487 -0.115 0.000 1.152 171 N HN 0.352 nan 8.380 nan 0.000 0.485 172 V N 2.847 122.499 119.914 -0.436 0.000 2.656 172 V HA 0.444 4.661 4.120 0.161 0.000 0.307 172 V C -0.533 175.305 176.094 -0.427 0.000 1.051 172 V CA -0.869 61.138 62.300 -0.489 0.000 0.893 172 V CB 2.128 33.437 31.823 -0.858 0.000 0.999 172 V HN 0.424 nan 8.190 nan 0.000 0.426 173 L N 5.677 126.796 121.223 -0.173 0.000 2.343 173 L HA 0.748 5.184 4.340 0.161 0.000 0.278 173 L C -0.799 176.092 176.870 0.034 0.000 0.996 173 L CA -0.085 54.718 54.840 -0.061 0.000 0.831 173 L CB 1.748 43.792 42.059 -0.025 0.000 1.232 173 L HN 0.456 nan 8.230 nan 0.000 0.413 174 V N 3.954 123.935 119.914 0.112 0.000 2.384 174 V HA 0.753 4.970 4.120 0.161 0.000 0.287 174 V C 0.096 176.316 176.094 0.211 0.000 1.020 174 V CA -0.157 62.278 62.300 0.225 0.000 0.850 174 V CB 1.694 33.747 31.823 0.384 0.000 0.987 174 V HN 0.892 nan 8.190 nan 0.000 0.436 175 T N 1.699 116.323 114.554 0.117 0.000 2.906 175 T HA 0.788 5.234 4.350 0.161 0.000 0.295 175 T C -1.213 173.407 174.700 -0.133 0.000 1.061 175 T CA -0.638 61.438 62.100 -0.040 0.000 1.000 175 T CB 2.185 71.015 68.868 -0.063 0.000 1.103 175 T HN 0.380 nan 8.240 nan 0.000 0.486 176 F N 2.527 122.099 119.950 -0.630 0.000 2.536 176 F HA 0.585 5.211 4.527 0.166 0.000 0.322 176 F C -0.924 174.640 175.800 -0.394 0.000 1.144 176 F CA -1.130 56.515 58.000 -0.592 0.000 0.924 176 F CB 1.803 40.171 39.000 -1.054 0.000 1.181 176 F HN 0.714 nan 8.300 nan 0.000 0.438 177 N N 8.148 126.277 118.700 -0.952 0.000 2.469 177 N HA 0.336 5.173 4.740 0.161 0.000 0.253 177 N C -2.074 172.829 175.510 -1.012 0.000 0.970 177 N CA -2.363 50.255 53.050 -0.720 0.000 0.940 177 N CB 2.180 40.417 38.487 -0.417 0.000 1.128 177 N HN 0.351 nan 8.380 nan 0.000 0.503 178 P HA -0.109 nan 4.420 nan 0.000 0.222 178 P C 1.193 178.333 177.300 -0.267 0.000 1.147 178 P CA 0.747 63.587 63.100 -0.434 0.000 0.790 178 P CB 0.577 32.214 31.700 -0.106 0.000 0.780 179 S N 0.135 115.689 115.700 -0.244 0.000 2.355 179 S HA -0.092 4.474 4.470 0.161 0.000 0.222 179 S C 1.937 176.442 174.600 -0.159 0.000 1.031 179 S CA 2.282 60.389 58.200 -0.156 0.000 0.993 179 S CB -1.032 62.090 63.200 -0.129 0.000 0.859 179 S HN 0.371 nan 8.310 nan 0.000 0.453 180 T N -2.087 112.338 114.554 -0.214 0.000 3.044 180 T HA 0.344 4.790 4.350 0.161 0.000 0.250 180 T C 0.723 175.310 174.700 -0.189 0.000 1.081 180 T CA 0.065 62.060 62.100 -0.174 0.000 1.040 180 T CB -0.247 68.525 68.868 -0.161 0.000 0.962 180 T HN 0.503 nan 8.240 nan 0.000 0.506 181 R N 0.770 121.088 120.500 -0.304 0.000 3.878 181 R HA -0.100 4.336 4.340 0.161 0.000 0.330 181 R C -1.041 175.206 176.300 -0.089 0.000 1.186 181 R CA 0.485 56.461 56.100 -0.206 0.000 0.885 181 R CB -2.155 28.135 30.300 -0.018 0.000 1.377 181 R HN 0.443 nan 8.270 nan 0.000 0.523 182 N N 1.141 119.706 118.700 -0.225 0.000 2.455 182 N HA 0.200 5.036 4.740 0.161 0.000 0.280 182 N C -0.577 174.962 175.510 0.047 0.000 1.055 182 N CA -0.353 52.658 53.050 -0.063 0.000 0.961 182 N CB 1.304 39.739 38.487 -0.087 0.000 1.121 182 N HN 0.024 nan 8.380 nan 0.000 0.476 183 L N 3.252 124.616 121.223 0.236 0.000 2.262 183 L HA 0.377 4.813 4.340 0.161 0.000 0.288 183 L C -0.695 176.289 176.870 0.190 0.000 1.035 183 L CA -0.314 54.710 54.840 0.308 0.000 0.820 183 L CB 0.380 42.661 42.059 0.369 0.000 1.204 183 L HN 0.348 nan 8.230 nan 0.000 0.424 184 D N 4.235 124.710 120.400 0.126 0.000 2.185 184 D HA 0.503 5.239 4.640 0.161 0.000 0.247 184 D C -0.866 175.507 176.300 0.122 0.000 1.027 184 D CA -0.133 53.927 54.000 0.099 0.000 0.861 184 D CB 2.639 43.465 40.800 0.043 0.000 1.202 184 D HN 0.248 nan 8.370 nan 0.000 0.453 185 V N 1.876 121.860 119.914 0.116 0.000 2.531 185 V HA 0.386 4.603 4.120 0.161 0.000 0.301 185 V C -0.256 175.898 176.094 0.100 0.000 1.034 185 V CA -0.747 61.627 62.300 0.124 0.000 0.865 185 V CB 2.189 34.086 31.823 0.125 0.000 0.995 185 V HN 0.287 nan 8.190 nan 0.000 0.424 186 V N 3.741 123.707 119.914 0.085 0.000 2.525 186 V HA 0.880 5.097 4.120 0.161 0.000 0.299 186 V C 0.022 176.155 176.094 0.065 0.000 1.034 186 V CA -0.415 61.930 62.300 0.075 0.000 0.863 186 V CB 1.743 33.590 31.823 0.040 0.000 0.999 186 V HN 1.014 nan 8.190 nan 0.000 0.423 187 A N 3.531 126.425 122.820 0.123 0.000 2.386 187 A HA 1.013 5.429 4.320 0.161 0.000 0.311 187 A C -0.152 177.511 177.584 0.132 0.000 1.068 187 A CA -0.415 51.680 52.037 0.096 0.000 0.743 187 A CB 1.982 21.079 19.000 0.161 0.000 1.258 187 A HN 0.991 nan 8.150 nan 0.000 0.429 188 T N -1.057 113.495 114.554 -0.003 0.000 2.916 188 T HA 0.694 5.141 4.350 0.161 0.000 0.305 188 T C -0.862 173.789 174.700 -0.082 0.000 1.119 188 T CA -0.461 61.645 62.100 0.009 0.000 1.008 188 T CB 0.799 69.675 68.868 0.012 0.000 1.129 188 T HN 0.449 nan 8.240 nan 0.000 0.480 189 Y N 0.715 121.096 120.300 0.135 0.000 2.458 189 Y HA 0.419 5.066 4.550 0.162 0.000 0.322 189 Y C 2.240 178.164 175.900 0.041 0.000 1.259 189 Y CA -0.412 57.741 58.100 0.089 0.000 1.302 189 Y CB 1.680 40.211 38.460 0.118 0.000 1.314 189 Y HN 0.900 nan 8.280 nan 0.000 0.509 190 S N -1.027 114.805 115.700 0.220 0.000 2.500 190 S HA -0.169 4.397 4.470 0.161 0.000 0.239 190 S C 0.808 175.459 174.600 0.084 0.000 0.989 190 S CA 1.321 59.587 58.200 0.111 0.000 0.951 190 S CB -0.410 62.840 63.200 0.083 0.000 0.759 190 S HN 0.801 nan 8.310 nan 0.000 0.523 191 D N -0.165 120.295 120.400 0.100 0.000 2.339 191 D HA 0.272 5.008 4.640 0.161 0.000 0.217 191 D C 1.389 177.720 176.300 0.052 0.000 1.050 191 D CA 0.540 54.574 54.000 0.058 0.000 0.856 191 D CB -0.397 40.425 40.800 0.037 0.000 0.922 191 D HN 0.546 nan 8.370 nan 0.000 0.518 192 G N -0.245 108.596 108.800 0.068 0.000 2.213 192 G HA2 -0.255 3.801 3.960 0.161 0.000 0.236 192 G HA3 -0.255 3.801 3.960 0.161 0.000 0.236 192 G C 0.441 175.357 174.900 0.027 0.000 0.991 192 G CA 0.118 45.242 45.100 0.039 0.000 0.629 192 G HN 0.417 nan 8.290 nan 0.000 0.517 193 T N 1.803 116.395 114.554 0.064 0.000 2.871 193 T HA 0.408 4.854 4.350 0.161 0.000 0.296 193 T C 0.440 175.090 174.700 -0.083 0.000 0.998 193 T CA 0.654 62.755 62.100 0.002 0.000 1.162 193 T CB 1.132 70.079 68.868 0.131 0.000 0.947 193 T HN 0.578 nan 8.240 nan 0.000 0.536 194 R N 2.162 122.496 120.500 -0.277 0.000 2.750 194 R HA 0.521 4.957 4.340 0.161 0.000 0.281 194 R C -1.699 174.312 176.300 -0.481 0.000 0.972 194 R CA -0.754 55.198 56.100 -0.246 0.000 0.912 194 R CB 1.236 31.477 30.300 -0.097 0.000 1.187 194 R HN 0.625 nan 8.270 nan 0.000 0.464 195 Y N 0.884 121.244 120.300 0.100 0.000 2.442 195 Y HA 0.397 5.045 4.550 0.163 0.000 0.344 195 Y C -0.487 175.457 175.900 0.072 0.000 0.976 195 Y CA -0.808 57.359 58.100 0.112 0.000 1.040 195 Y CB 2.496 41.059 38.460 0.171 0.000 1.228 195 Y HN 0.466 nan 8.280 nan 0.000 0.451 196 E N 1.620 121.938 120.200 0.196 0.000 2.340 196 E HA 0.771 5.217 4.350 0.161 0.000 0.273 196 E C -1.704 174.967 176.600 0.119 0.000 0.891 196 E CA -1.165 55.312 56.400 0.129 0.000 0.757 196 E CB 3.493 33.242 29.700 0.081 0.000 1.231 196 E HN 0.340 nan 8.360 nan 0.000 0.439 197 V N 1.373 121.348 119.914 0.102 0.000 2.966 197 V HA 0.569 4.786 4.120 0.161 0.000 0.288 197 V C -1.782 174.377 176.094 0.108 0.000 1.380 197 V CA -0.267 62.093 62.300 0.099 0.000 0.966 197 V CB 2.111 33.987 31.823 0.088 0.000 1.115 197 V HN 0.860 nan 8.190 nan 0.000 0.436 198 S N 5.346 121.120 115.700 0.123 0.000 2.618 198 S HA 0.904 5.470 4.470 0.161 0.000 0.277 198 S C -1.326 173.414 174.600 0.233 0.000 1.138 198 S CA -0.732 57.558 58.200 0.149 0.000 0.844 198 S CB 2.140 65.397 63.200 0.096 0.000 1.127 198 S HN 1.603 nan 8.310 nan 0.000 0.474 199 Y N -0.011 120.331 120.300 0.069 0.000 2.519 199 Y HA 0.482 5.129 4.550 0.162 0.000 0.336 199 Y C -1.144 174.806 175.900 0.082 0.000 1.089 199 Y CA -0.491 57.649 58.100 0.067 0.000 1.025 199 Y CB 1.575 40.078 38.460 0.071 0.000 1.318 199 Y HN 0.949 nan 8.280 nan 0.000 0.452 200 E N 4.675 124.576 120.200 -0.499 0.000 2.167 200 E HA 0.547 4.993 4.350 0.161 0.000 0.284 200 E C -1.873 174.464 176.600 -0.439 0.000 1.016 200 E CA -0.493 55.705 56.400 -0.338 0.000 0.817 200 E CB 1.473 31.005 29.700 -0.280 0.000 1.080 200 E HN 0.514 nan 8.360 nan 0.000 0.397 201 V N 4.697 124.587 119.914 -0.040 0.000 2.817 201 V HA 0.166 4.382 4.120 0.161 0.000 0.303 201 V C -1.551 174.615 176.094 0.121 0.000 1.151 201 V CA -0.891 61.441 62.300 0.052 0.000 0.929 201 V CB 2.108 34.067 31.823 0.227 0.000 1.030 201 V HN 0.758 nan 8.190 nan 0.000 0.427 202 D N 4.671 125.094 120.400 0.037 0.000 2.393 202 D HA 0.169 4.905 4.640 0.161 0.000 0.232 202 D C 1.239 177.493 176.300 -0.077 0.000 1.192 202 D CA 0.366 54.368 54.000 0.003 0.000 0.882 202 D CB 1.794 42.559 40.800 -0.059 0.000 1.038 202 D HN 0.644 nan 8.370 nan 0.000 0.499 203 V N 3.073 122.912 119.914 -0.125 0.000 2.720 203 V HA -0.186 4.030 4.120 0.161 0.000 0.256 203 V C 1.998 177.911 176.094 -0.300 0.000 1.082 203 V CA 1.059 63.233 62.300 -0.210 0.000 1.101 203 V CB -0.617 31.020 31.823 -0.309 0.000 0.693 203 V HN 0.385 nan 8.190 nan 0.000 0.479 204 R N 1.931 122.100 120.500 -0.552 0.000 2.193 204 R HA -0.049 4.387 4.340 0.161 0.000 0.229 204 R C 2.368 178.340 176.300 -0.547 0.000 1.110 204 R CA 1.513 56.951 56.100 -1.102 0.000 0.988 204 R CB -0.452 29.043 30.300 -1.341 0.000 0.871 204 R HN 0.806 nan 8.270 nan 0.000 0.458 205 S N -1.048 114.489 115.700 -0.272 0.000 2.556 205 S HA 0.096 4.663 4.470 0.161 0.000 0.216 205 S C 1.524 176.104 174.600 -0.033 0.000 0.970 205 S CA -0.160 57.969 58.200 -0.118 0.000 0.912 205 S CB 0.636 63.786 63.200 -0.083 0.000 0.790 205 S HN 0.016 nan 8.310 nan 0.000 0.504 206 V N 0.385 120.282 119.914 -0.030 0.000 3.151 206 V HA 0.452 4.668 4.120 0.161 0.000 0.241 206 V C 0.388 176.522 176.094 0.067 0.000 1.173 206 V CA 0.348 62.662 62.300 0.023 0.000 1.154 206 V CB -0.005 31.828 31.823 0.016 0.000 0.898 206 V HN 0.383 nan 8.190 nan 0.000 0.473 207 L N 1.601 122.888 121.223 0.107 0.000 2.341 207 L HA 0.528 4.964 4.340 0.161 0.000 0.267 207 L C -2.489 174.626 176.870 0.408 0.000 1.009 207 L CA -1.909 53.046 54.840 0.191 0.000 0.819 207 L CB 2.515 44.661 42.059 0.145 0.000 1.323 207 L HN 0.008 nan 8.230 nan 0.000 0.425 208 P HA 0.084 nan 4.420 nan 0.000 0.274 208 P C -0.184 177.191 177.300 0.125 0.000 1.260 208 P CA -0.234 63.021 63.100 0.259 0.000 0.793 208 P CB 0.877 32.658 31.700 0.135 0.000 1.048 209 E N -0.481 119.494 120.200 -0.376 0.000 2.110 209 E HA -0.141 4.305 4.350 0.161 0.000 0.193 209 E C -0.059 176.331 176.600 -0.350 0.000 0.988 209 E CA 1.446 57.337 56.400 -0.848 0.000 0.804 209 E CB -0.105 29.112 29.700 -0.804 0.000 0.745 209 E HN 0.471 nan 8.360 nan 0.000 0.458 210 W N 0.612 121.848 121.300 -0.106 0.000 2.573 210 W HA 0.393 5.145 4.660 0.152 0.000 0.326 210 W C -0.240 176.263 176.519 -0.026 0.000 1.049 210 W CA -0.738 56.580 57.345 -0.046 0.000 1.220 210 W CB 1.315 30.705 29.460 -0.115 0.000 1.373 210 W HN -0.239 nan 8.180 nan 0.000 0.507 211 V N 0.083 120.117 119.914 0.199 0.000 3.182 211 V HA 0.699 4.916 4.120 0.161 0.000 0.308 211 V C -0.778 175.340 176.094 0.040 0.000 1.240 211 V CA -1.827 60.521 62.300 0.080 0.000 1.063 211 V CB 2.207 34.036 31.823 0.011 0.000 1.076 211 V HN 0.565 nan 8.190 nan 0.000 0.446 212 R N 0.111 120.574 120.500 -0.060 0.000 2.803 212 R HA 0.865 5.302 4.340 0.161 0.000 0.276 212 R C -1.182 174.949 176.300 -0.282 0.000 0.978 212 R CA -0.562 55.475 56.100 -0.106 0.000 0.939 212 R CB 2.316 32.557 30.300 -0.098 0.000 1.179 212 R HN 1.027 nan 8.270 nan 0.000 0.472 213 V N -1.362 118.389 119.914 -0.271 0.000 2.864 213 V HA 1.025 5.242 4.120 0.161 0.000 0.314 213 V C 0.028 175.915 176.094 -0.345 0.000 1.073 213 V CA -0.343 61.692 62.300 -0.443 0.000 0.956 213 V CB 1.700 33.327 31.823 -0.326 0.000 1.023 213 V HN 0.964 nan 8.190 nan 0.000 0.435 214 G N 1.462 109.803 108.800 -0.766 0.000 2.364 214 G HA2 0.612 4.668 3.960 0.161 0.000 0.286 214 G HA3 0.612 4.668 3.960 0.161 0.000 0.286 214 G C -2.104 172.313 174.900 -0.805 0.000 1.241 214 G CA -0.629 44.116 45.100 -0.591 0.000 0.887 214 G HN 0.736 nan 8.290 nan 0.000 0.484 215 F N -0.066 119.732 119.950 -0.254 0.000 2.588 215 F HA 0.857 5.438 4.527 0.090 0.000 0.314 215 F C 0.430 176.281 175.800 0.085 0.000 1.069 215 F CA -0.773 57.178 58.000 -0.083 0.000 0.931 215 F CB 2.603 41.395 39.000 -0.347 0.000 1.260 215 F HN 0.549 nan 8.300 nan 0.000 0.465 216 S N 0.933 116.709 115.700 0.128 0.000 2.569 216 S HA 0.956 5.523 4.470 0.161 0.000 0.280 216 S C -1.454 173.058 174.600 -0.147 0.000 1.111 216 S CA -0.224 57.916 58.200 -0.100 0.000 0.887 216 S CB 1.609 64.551 63.200 -0.429 0.000 1.095 216 S HN 1.163 nan 8.310 nan 0.000 0.476 217 A N 1.438 124.132 122.820 -0.209 0.000 2.612 217 A HA 0.969 5.386 4.320 0.161 0.000 0.293 217 A C -1.020 176.365 177.584 -0.333 0.000 1.075 217 A CA -0.147 51.672 52.037 -0.363 0.000 0.680 217 A CB 1.004 19.681 19.000 -0.537 0.000 1.279 217 A HN 1.822 nan 8.150 nan 0.000 0.411 218 A N 0.013 122.606 122.820 -0.378 0.000 2.612 218 A HA 0.903 5.320 4.320 0.161 0.000 0.293 218 A C -0.707 176.845 177.584 -0.054 0.000 1.075 218 A CA -0.224 51.712 52.037 -0.169 0.000 0.680 218 A CB 1.373 20.318 19.000 -0.093 0.000 1.279 218 A HN 1.589 nan 8.150 nan 0.000 0.411 219 S N -0.617 115.106 115.700 0.038 0.000 2.571 219 S HA 0.695 5.261 4.470 0.161 0.000 0.284 219 S C 0.507 175.131 174.600 0.041 0.000 1.128 219 S CA 0.015 58.277 58.200 0.104 0.000 0.970 219 S CB 1.769 65.098 63.200 0.214 0.000 1.039 219 S HN 1.448 nan 8.310 nan 0.000 0.485 220 G N 1.203 109.996 108.800 -0.011 0.000 3.374 220 G HA2 0.236 4.293 3.960 0.161 0.000 0.200 220 G HA3 0.236 4.293 3.960 0.161 0.000 0.200 220 G C 0.641 175.535 174.900 -0.011 0.000 1.801 220 G CA -0.090 44.993 45.100 -0.028 0.000 0.842 220 G HN 0.583 nan 8.290 nan 0.000 0.688 221 E N 0.377 120.535 120.200 -0.069 0.000 2.072 221 E HA -0.030 4.417 4.350 0.161 0.000 0.191 221 E C 0.807 177.412 176.600 0.008 0.000 0.985 221 E CA 0.842 57.225 56.400 -0.027 0.000 0.801 221 E CB -0.040 29.619 29.700 -0.068 0.000 0.750 221 E HN 0.239 nan 8.360 nan 0.000 0.452 222 Q N -0.273 119.428 119.800 -0.164 0.000 2.214 222 Q HA 0.355 4.792 4.340 0.161 0.000 0.251 222 Q C -0.679 175.264 176.000 -0.094 0.000 0.936 222 Q CA -0.374 55.282 55.803 -0.245 0.000 0.894 222 Q CB 0.974 29.487 28.738 -0.375 0.000 1.252 222 Q HN 0.076 nan 8.270 nan 0.000 0.448 223 Y N -2.157 118.117 120.300 -0.043 0.000 2.655 223 Y HA 0.749 5.394 4.550 0.158 0.000 0.336 223 Y C -0.976 174.923 175.900 -0.001 0.000 1.154 223 Y CA -1.298 56.802 58.100 0.000 0.000 1.055 223 Y CB 1.394 39.856 38.460 0.004 0.000 1.295 223 Y HN 0.609 nan 8.280 nan 0.000 0.465 224 Q N -0.782 119.123 119.800 0.175 0.000 2.776 224 Q HA 0.463 4.899 4.340 0.161 0.000 0.289 224 Q C -1.647 174.291 176.000 -0.102 0.000 0.912 224 Q CA -0.964 54.844 55.803 0.008 0.000 0.789 224 Q CB 1.727 30.403 28.738 -0.104 0.000 1.498 224 Q HN 0.908 nan 8.270 nan 0.000 0.408 225 T N -1.055 113.442 114.554 -0.095 0.000 2.904 225 T HA 0.495 4.942 4.350 0.161 0.000 0.290 225 T C -0.616 173.932 174.700 -0.254 0.000 1.018 225 T CA -0.246 61.815 62.100 -0.064 0.000 1.075 225 T CB 0.403 69.283 68.868 0.020 0.000 0.986 225 T HN 0.620 nan 8.240 nan 0.000 0.523 226 H N 0.171 119.294 119.070 0.088 0.000 2.791 226 H HA 0.402 5.062 4.556 0.174 0.000 0.272 226 H C -0.507 174.854 175.328 0.055 0.000 1.188 226 H CA -0.571 55.526 56.048 0.082 0.000 1.436 226 H CB 0.735 30.513 29.762 0.026 0.000 1.467 226 H HN 0.651 nan 8.280 nan 0.000 0.500 227 T N 3.621 118.280 114.554 0.175 0.000 2.753 227 T HA 0.186 4.632 4.350 0.161 0.000 0.297 227 T C -0.051 174.732 174.700 0.138 0.000 0.981 227 T CA -0.635 61.540 62.100 0.125 0.000 0.956 227 T CB 0.602 69.542 68.868 0.121 0.000 0.936 227 T HN 0.210 nan 8.240 nan 0.000 0.463 228 L N 4.037 125.264 121.223 0.006 0.000 2.278 228 L HA 0.361 4.797 4.340 0.161 0.000 0.287 228 L C 0.986 177.943 176.870 0.144 0.000 1.072 228 L CA 0.310 55.125 54.840 -0.041 0.000 0.819 228 L CB 0.417 42.221 42.059 -0.426 0.000 1.176 228 L HN 0.627 nan 8.230 nan 0.000 0.435 229 E N 1.829 122.180 120.200 0.252 0.000 2.166 229 E HA 0.114 4.560 4.350 0.161 0.000 0.192 229 E C -0.110 176.707 176.600 0.362 0.000 0.967 229 E CA 0.674 57.253 56.400 0.299 0.000 0.840 229 E CB 0.323 30.139 29.700 0.193 0.000 0.795 229 E HN 0.739 nan 8.360 nan 0.000 0.470 230 S N -0.914 115.009 115.700 0.373 0.000 2.588 230 S HA 0.549 5.115 4.470 0.161 0.000 0.269 230 S C -2.051 172.852 174.600 0.506 0.000 1.157 230 S CA -1.060 57.317 58.200 0.295 0.000 0.824 230 S CB 1.803 65.115 63.200 0.187 0.000 1.126 230 S HN 0.221 nan 8.310 nan 0.000 0.464 231 W N 1.842 123.293 121.300 0.251 0.000 3.800 231 W HA 0.628 5.403 4.660 0.192 0.000 0.299 231 W C -1.646 175.117 176.519 0.408 0.000 1.231 231 W CA -0.111 57.475 57.345 0.402 0.000 1.232 231 W CB 1.287 31.041 29.460 0.489 0.000 1.291 231 W HN 1.319 nan 8.180 nan 0.000 0.514 232 S N 5.002 120.858 115.700 0.261 0.000 2.536 232 S HA 0.882 5.448 4.470 0.161 0.000 0.287 232 S C -1.662 172.786 174.600 -0.254 0.000 1.101 232 S CA -0.594 57.542 58.200 -0.107 0.000 0.950 232 S CB 2.430 65.612 63.200 -0.029 0.000 1.056 232 S HN 0.706 nan 8.310 nan 0.000 0.481 233 F N 1.165 120.595 119.950 -0.868 0.000 2.601 233 F HA 0.754 5.392 4.527 0.185 0.000 0.309 233 F C -0.735 174.648 175.800 -0.695 0.000 1.089 233 F CA 0.013 57.531 58.000 -0.804 0.000 0.940 233 F CB 2.287 40.543 39.000 -1.239 0.000 1.273 233 F HN 0.881 nan 8.300 nan 0.000 0.450 234 T N 3.016 116.916 114.554 -1.088 0.000 2.982 234 T HA 0.674 5.121 4.350 0.161 0.000 0.321 234 T C -1.807 172.499 174.700 -0.656 0.000 1.229 234 T CA -0.260 61.452 62.100 -0.646 0.000 1.044 234 T CB 1.063 69.725 68.868 -0.345 0.000 1.184 234 T HN 1.035 nan 8.240 nan 0.000 0.477 235 S N 2.242 117.779 115.700 -0.272 0.000 2.541 235 S HA 0.824 5.391 4.470 0.161 0.000 0.271 235 S C -1.172 173.433 174.600 0.008 0.000 1.133 235 S CA -0.752 57.413 58.200 -0.059 0.000 0.876 235 S CB 2.037 65.308 63.200 0.118 0.000 1.105 235 S HN 0.751 nan 8.310 nan 0.000 0.470 236 T N 2.711 117.276 114.554 0.019 0.000 2.971 236 T HA 0.423 4.869 4.350 0.161 0.000 0.304 236 T C -0.527 174.161 174.700 -0.020 0.000 1.038 236 T CA -0.660 61.437 62.100 -0.005 0.000 1.007 236 T CB 0.976 69.829 68.868 -0.024 0.000 1.055 236 T HN 0.678 nan 8.240 nan 0.000 0.451 237 L N 3.680 124.863 121.223 -0.067 0.000 2.410 237 L HA 0.459 4.896 4.340 0.161 0.000 0.273 237 L C -0.485 176.283 176.870 -0.170 0.000 1.152 237 L CA -0.194 54.565 54.840 -0.135 0.000 0.855 237 L CB 0.258 42.179 42.059 -0.229 0.000 1.129 237 L HN 0.407 nan 8.230 nan 0.000 0.463 238 L N 3.212 124.338 121.223 -0.161 0.000 2.388 238 L HA 0.407 4.844 4.340 0.161 0.000 0.264 238 L C -0.982 175.781 176.870 -0.179 0.000 0.998 238 L CA -0.929 53.816 54.840 -0.157 0.000 0.817 238 L CB 1.936 43.959 42.059 -0.059 0.000 1.338 238 L HN 0.291 nan 8.230 nan 0.000 0.414 239 Y N 0.678 120.974 120.300 -0.006 0.000 2.496 239 Y HA 0.126 4.774 4.550 0.163 0.000 0.334 239 Y C 0.684 176.578 175.900 -0.010 0.000 1.080 239 Y CA 0.119 58.218 58.100 -0.003 0.000 1.355 239 Y CB 0.603 39.062 38.460 -0.003 0.000 1.193 239 Y HN 0.369 nan 8.280 nan 0.000 0.523 240 T N 4.251 118.880 114.554 0.125 0.000 2.753 240 T HA 0.740 5.187 4.350 0.161 0.000 0.297 240 T C -0.103 174.631 174.700 0.058 0.000 0.981 240 T CA -0.525 61.610 62.100 0.058 0.000 0.956 240 T CB 0.352 69.234 68.868 0.023 0.000 0.936 240 T HN 0.758 nan 8.240 nan 0.000 0.463 241 A N 0.000 122.841 122.820 0.035 0.000 2.254 241 A HA 0.000 4.416 4.320 0.161 0.000 0.244 241 A CA 0.000 52.048 52.037 0.019 0.000 0.836 241 A CB 0.000 19.011 19.000 0.018 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486