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_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 0.000 176.319 176.300 0.032 0.000 2.045 2 D CA 0.000 54.025 54.000 0.041 0.000 0.868 2 D CB 0.000 40.801 40.800 0.002 0.000 0.688 3 S N 0.484 116.221 115.700 0.061 0.000 2.526 3 S HA 0.801 5.374 4.470 0.171 0.000 0.293 3 S C -1.099 173.559 174.600 0.096 0.000 1.092 3 S CA -0.780 57.455 58.200 0.057 0.000 0.980 3 S CB 2.845 66.060 63.200 0.026 0.000 1.048 3 S HN 0.122 nan 8.310 nan 0.000 0.483 4 L N 1.269 122.557 121.223 0.109 0.000 2.482 4 L HA 0.873 5.316 4.340 0.171 0.000 0.263 4 L C -0.944 175.983 176.870 0.095 0.000 0.957 4 L CA 0.160 55.096 54.840 0.160 0.000 0.836 4 L CB 2.098 44.320 42.059 0.272 0.000 1.324 4 L HN 0.987 nan 8.230 nan 0.000 0.406 5 S N 3.503 119.240 115.700 0.061 0.000 2.541 5 S HA 0.922 5.494 4.470 0.171 0.000 0.271 5 S C -1.572 172.986 174.600 -0.070 0.000 1.133 5 S CA -0.386 57.750 58.200 -0.105 0.000 0.876 5 S CB 0.958 64.091 63.200 -0.112 0.000 1.105 5 S HN 0.777 nan 8.310 nan 0.000 0.470 6 F N 0.216 120.030 119.950 -0.226 0.000 2.678 6 F HA 0.885 5.512 4.527 0.167 0.000 0.308 6 F C -0.339 175.240 175.800 -0.368 0.000 1.118 6 F CA -0.700 57.075 58.000 -0.375 0.000 0.959 6 F CB 1.014 39.614 39.000 -0.667 0.000 1.305 6 F HN 0.754 nan 8.300 nan 0.000 0.443 7 G N 1.087 109.790 108.800 -0.162 0.000 2.719 7 G HA2 0.623 4.686 3.960 0.171 0.000 0.298 7 G HA3 0.623 4.686 3.960 0.171 0.000 0.298 7 G C -2.400 172.359 174.900 -0.235 0.000 1.433 7 G CA -0.723 44.297 45.100 -0.133 0.000 1.034 7 G HN 0.518 nan 8.290 nan 0.000 0.517 8 F N 2.698 122.604 119.950 -0.074 0.000 2.443 8 F HA 0.361 5.006 4.527 0.197 0.000 0.369 8 F C -1.720 173.925 175.800 -0.257 0.000 1.090 8 F CA -2.150 55.694 58.000 -0.261 0.000 1.129 8 F CB 2.748 41.365 39.000 -0.639 0.000 1.367 8 F HN 0.291 nan 8.300 nan 0.000 0.465 9 P HA -0.052 nan 4.420 nan 0.000 0.220 9 P C 0.288 177.582 177.300 -0.010 0.000 1.148 9 P CA 1.263 64.367 63.100 0.006 0.000 0.803 9 P CB 0.269 31.971 31.700 0.003 0.000 0.782 10 T N -5.217 109.291 114.554 -0.077 0.000 2.754 10 T HA 0.539 4.992 4.350 0.171 0.000 0.296 10 T C -1.298 173.300 174.700 -0.170 0.000 1.205 10 T CA -0.715 61.365 62.100 -0.034 0.000 1.009 10 T CB 0.852 69.761 68.868 0.068 0.000 1.368 10 T HN -0.307 nan 8.240 nan 0.000 0.509 11 F N 1.398 121.471 119.950 0.206 0.000 2.453 11 F HA 0.480 5.124 4.527 0.195 0.000 0.358 11 F C -2.587 173.321 175.800 0.180 0.000 1.129 11 F CA -2.125 56.009 58.000 0.222 0.000 1.200 11 F CB 1.267 40.358 39.000 0.152 0.000 1.431 11 F HN 0.292 nan 8.300 nan 0.000 0.503 12 P HA 0.023 nan 4.420 nan 0.000 0.269 12 P C 0.873 178.306 177.300 0.221 0.000 1.215 12 P CA 0.191 63.416 63.100 0.209 0.000 0.780 12 P CB 0.868 32.663 31.700 0.159 0.000 0.898 13 S N -0.105 115.687 115.700 0.153 0.000 2.442 13 S HA -0.177 4.396 4.470 0.171 0.000 0.236 13 S C 0.810 175.484 174.600 0.124 0.000 1.007 13 S CA 1.011 59.284 58.200 0.120 0.000 0.965 13 S CB -0.834 62.406 63.200 0.066 0.000 0.773 13 S HN 0.483 nan 8.310 nan 0.000 0.504 14 D N 2.215 122.694 120.400 0.130 0.000 2.483 14 D HA 0.216 4.958 4.640 0.171 0.000 0.220 14 D C -0.371 176.031 176.300 0.171 0.000 1.173 14 D CA -0.098 53.975 54.000 0.121 0.000 0.964 14 D CB 0.101 40.955 40.800 0.090 0.000 1.046 14 D HN 0.173 nan 8.370 nan 0.000 0.517 15 Q N 2.277 122.204 119.800 0.211 0.000 2.266 15 Q HA 0.367 4.810 4.340 0.171 0.000 0.261 15 Q C 0.395 176.516 176.000 0.202 0.000 0.985 15 Q CA -0.615 55.351 55.803 0.272 0.000 0.873 15 Q CB 2.105 31.090 28.738 0.413 0.000 1.306 15 Q HN 0.296 nan 8.270 nan 0.000 0.447 16 K N 0.583 121.078 120.400 0.159 0.000 2.511 16 K HA 0.207 4.630 4.320 0.171 0.000 0.206 16 K C 0.191 176.794 176.600 0.006 0.000 1.333 16 K CA 0.162 56.496 56.287 0.078 0.000 0.957 16 K CB 0.831 33.358 32.500 0.046 0.000 1.172 16 K HN 0.395 nan 8.250 nan 0.000 0.547 17 N N 0.991 119.687 118.700 -0.005 0.000 2.238 17 N HA 0.178 5.020 4.740 0.171 0.000 0.222 17 N C -0.284 175.054 175.510 -0.286 0.000 1.133 17 N CA 0.106 53.019 53.050 -0.229 0.000 0.854 17 N CB 1.052 39.320 38.487 -0.365 0.000 1.041 17 N HN 0.068 nan 8.380 nan 0.000 0.510 18 L N 1.061 122.200 121.223 -0.139 0.000 2.329 18 L HA 0.549 4.992 4.340 0.171 0.000 0.279 18 L C -0.086 176.553 176.870 -0.385 0.000 1.014 18 L CA -0.677 53.983 54.840 -0.301 0.000 0.814 18 L CB 2.233 44.004 42.059 -0.480 0.000 1.257 18 L HN -0.182 nan 8.230 nan 0.000 0.424 19 I N 2.823 123.175 120.570 -0.364 0.000 2.304 19 I HA 0.259 4.532 4.170 0.171 0.000 0.291 19 I C -0.734 175.206 176.117 -0.295 0.000 1.018 19 I CA -0.210 60.958 61.300 -0.221 0.000 1.260 19 I CB 0.757 38.674 38.000 -0.138 0.000 1.390 19 I HN 0.325 nan 8.210 nan 0.000 0.475 20 F N 5.136 125.070 119.950 -0.026 0.000 2.408 20 F HA 0.430 5.079 4.527 0.204 0.000 0.344 20 F C 0.435 176.218 175.800 -0.027 0.000 1.112 20 F CA -0.327 57.656 58.000 -0.029 0.000 1.096 20 F CB 1.047 40.028 39.000 -0.031 0.000 1.129 20 F HN 0.389 nan 8.300 nan 0.000 0.486 21 Q N 1.598 121.477 119.800 0.132 0.000 2.394 21 Q HA 0.633 5.075 4.340 0.171 0.000 0.273 21 Q C 0.427 176.456 176.000 0.048 0.000 1.089 21 Q CA -0.631 55.211 55.803 0.065 0.000 0.812 21 Q CB 2.527 31.279 28.738 0.024 0.000 1.353 21 Q HN 0.896 nan 8.270 nan 0.000 0.438 22 G N 2.052 110.864 108.800 0.020 0.000 2.550 22 G HA2 -0.299 3.764 3.960 0.171 0.000 0.277 22 G HA3 -0.299 3.764 3.960 0.171 0.000 0.277 22 G C -0.113 174.792 174.900 0.008 0.000 1.190 22 G CA 0.292 45.392 45.100 0.002 0.000 0.971 22 G HN 0.753 nan 8.290 nan 0.000 0.559 23 D N 1.840 122.239 120.400 -0.001 0.000 2.339 23 D HA 0.404 5.146 4.640 0.171 0.000 0.217 23 D C 1.503 177.806 176.300 0.004 0.000 1.050 23 D CA 0.864 54.860 54.000 -0.006 0.000 0.856 23 D CB -0.145 40.647 40.800 -0.013 0.000 0.922 23 D HN 0.879 nan 8.370 nan 0.000 0.518 24 A N 1.511 124.357 122.820 0.044 0.000 2.540 24 A HA 0.257 4.680 4.320 0.171 0.000 0.239 24 A C 0.527 178.147 177.584 0.061 0.000 1.061 24 A CA 0.331 52.423 52.037 0.091 0.000 0.758 24 A CB 0.104 19.207 19.000 0.170 0.000 0.991 24 A HN 0.261 nan 8.150 nan 0.000 0.502 25 Q N 1.071 120.871 119.800 -0.001 0.000 2.633 25 Q HA 0.634 5.076 4.340 0.171 0.000 0.289 25 Q C -1.672 174.279 176.000 -0.082 0.000 0.940 25 Q CA -0.894 54.791 55.803 -0.196 0.000 0.785 25 Q CB 0.893 29.504 28.738 -0.212 0.000 1.467 25 Q HN 0.540 nan 8.270 nan 0.000 0.401 26 I N 1.257 121.756 120.570 -0.120 0.000 2.396 26 I HA 0.440 4.713 4.170 0.171 0.000 0.292 26 I C -0.540 175.575 176.117 -0.003 0.000 0.999 26 I CA -0.517 60.782 61.300 -0.001 0.000 1.310 26 I CB 1.161 39.209 38.000 0.081 0.000 1.404 26 I HN 0.498 nan 8.210 nan 0.000 0.496 27 K N 5.208 125.625 120.400 0.029 0.000 2.535 27 K HA 0.300 4.722 4.320 0.171 0.000 0.251 27 K C -0.750 175.886 176.600 0.059 0.000 0.942 27 K CA -0.888 55.417 56.287 0.031 0.000 0.798 27 K CB 1.709 34.219 32.500 0.016 0.000 1.267 27 K HN 0.540 nan 8.250 nan 0.000 0.434 28 N N 3.276 122.012 118.700 0.060 0.000 2.725 28 N HA -0.216 4.626 4.740 0.171 0.000 0.251 28 N C -0.760 174.812 175.510 0.103 0.000 1.031 28 N CA 0.837 53.930 53.050 0.071 0.000 0.720 28 N CB -0.989 37.535 38.487 0.061 0.000 0.930 28 N HN 0.906 nan 8.380 nan 0.000 0.543 29 N N -3.130 115.647 118.700 0.128 0.000 2.741 29 N HA -0.225 4.617 4.740 0.171 0.000 0.251 29 N C -0.037 175.629 175.510 0.261 0.000 1.112 29 N CA 1.512 54.673 53.050 0.184 0.000 0.750 29 N CB -1.117 37.459 38.487 0.147 0.000 1.119 29 N HN 0.783 nan 8.380 nan 0.000 0.561 30 A N -0.895 122.055 122.820 0.217 0.000 2.566 30 A HA 0.718 5.140 4.320 0.171 0.000 0.292 30 A C -0.263 177.348 177.584 0.045 0.000 1.112 30 A CA -0.495 51.670 52.037 0.214 0.000 0.707 30 A CB 1.828 20.921 19.000 0.155 0.000 1.302 30 A HN -0.030 nan 8.150 nan 0.000 0.409 31 V N 2.425 122.240 119.914 -0.165 0.000 2.406 31 V HA 0.276 4.499 4.120 0.171 0.000 0.272 31 V C -0.477 175.556 176.094 -0.101 0.000 1.043 31 V CA -0.388 61.775 62.300 -0.228 0.000 0.915 31 V CB 1.168 32.668 31.823 -0.538 0.000 0.988 31 V HN 0.766 nan 8.190 nan 0.000 0.466 32 Q N 4.962 124.744 119.800 -0.031 0.000 2.421 32 Q HA 0.378 4.821 4.340 0.171 0.000 0.242 32 Q C 0.814 176.819 176.000 0.009 0.000 1.024 32 Q CA -0.148 55.659 55.803 0.007 0.000 0.891 32 Q CB 1.540 30.288 28.738 0.016 0.000 1.222 32 Q HN 0.690 nan 8.270 nan 0.000 0.483 33 L N 0.861 122.090 121.223 0.010 0.000 2.056 33 L HA -0.101 4.342 4.340 0.171 0.000 0.207 33 L C 1.161 178.040 176.870 0.015 0.000 1.078 33 L CA 1.185 56.023 54.840 -0.003 0.000 0.749 33 L CB -0.209 41.825 42.059 -0.042 0.000 0.901 33 L HN 0.481 nan 8.230 nan 0.000 0.433 34 T N -2.463 112.134 114.554 0.071 0.000 2.925 34 T HA 0.266 4.718 4.350 0.171 0.000 0.285 34 T C -0.223 174.511 174.700 0.057 0.000 1.021 34 T CA -0.909 61.236 62.100 0.076 0.000 1.042 34 T CB 2.229 71.208 68.868 0.185 0.000 1.037 34 T HN -0.033 nan 8.240 nan 0.000 0.481 35 K N 1.356 121.771 120.400 0.025 0.000 2.436 35 K HA 0.276 4.698 4.320 0.171 0.000 0.275 35 K C -0.115 176.482 176.600 -0.004 0.000 0.999 35 K CA -0.092 56.194 56.287 -0.001 0.000 0.980 35 K CB 0.100 32.588 32.500 -0.021 0.000 0.919 35 K HN 0.936 nan 8.250 nan 0.000 0.484 36 T N 0.552 115.098 114.554 -0.013 0.000 2.900 36 T HA 0.263 4.716 4.350 0.171 0.000 0.295 36 T C -0.520 174.162 174.700 -0.030 0.000 1.044 36 T CA -1.122 60.968 62.100 -0.018 0.000 0.995 36 T CB 1.399 70.268 68.868 0.002 0.000 1.072 36 T HN 0.663 nan 8.240 nan 0.000 0.473 37 D N 1.408 121.784 120.400 -0.040 0.000 2.356 37 D HA 0.233 4.976 4.640 0.171 0.000 0.258 37 D C 1.375 177.661 176.300 -0.024 0.000 1.279 37 D CA -0.497 53.480 54.000 -0.039 0.000 1.016 37 D CB -0.247 40.525 40.800 -0.047 0.000 1.107 37 D HN 0.360 nan 8.370 nan 0.000 0.544 38 S N -0.953 114.734 115.700 -0.022 0.000 2.400 38 S HA -0.154 4.419 4.470 0.171 0.000 0.232 38 S C 1.165 175.761 174.600 -0.008 0.000 1.025 38 S CA 1.209 59.401 58.200 -0.014 0.000 0.993 38 S CB -0.653 62.539 63.200 -0.014 0.000 0.808 38 S HN 0.468 nan 8.310 nan 0.000 0.478 39 N N 0.534 119.229 118.700 -0.007 0.000 2.398 39 N HA 0.248 5.090 4.740 0.171 0.000 0.188 39 N C 1.072 176.585 175.510 0.005 0.000 1.122 39 N CA 0.622 53.672 53.050 -0.000 0.000 0.866 39 N CB 0.152 38.640 38.487 0.001 0.000 0.970 39 N HN 0.424 nan 8.380 nan 0.000 0.462 40 G N -0.086 108.715 108.800 0.002 0.000 2.136 40 G HA2 -0.292 3.771 3.960 0.171 0.000 0.242 40 G HA3 -0.292 3.771 3.960 0.171 0.000 0.242 40 G C -0.467 174.442 174.900 0.015 0.000 0.989 40 G CA -0.285 44.821 45.100 0.010 0.000 0.682 40 G HN 0.367 nan 8.290 nan 0.000 0.522 41 N N 1.806 120.510 118.700 0.007 0.000 2.498 41 N HA 0.554 5.396 4.740 0.171 0.000 0.287 41 N C -1.981 173.527 175.510 -0.004 0.000 1.097 41 N CA -1.311 51.748 53.050 0.015 0.000 0.973 41 N CB 1.606 40.100 38.487 0.012 0.000 1.153 41 N HN 0.156 nan 8.380 nan 0.000 0.472 42 P HA 0.043 nan 4.420 nan 0.000 0.272 42 P C -0.749 176.420 177.300 -0.218 0.000 1.223 42 P CA -0.265 62.849 63.100 0.023 0.000 0.784 42 P CB 0.837 32.650 31.700 0.189 0.000 0.923 43 V N -1.415 118.339 119.914 -0.267 0.000 3.001 43 V HA 0.871 5.094 4.120 0.171 0.000 0.314 43 V C -0.155 175.716 176.094 -0.371 0.000 1.099 43 V CA -1.350 60.656 62.300 -0.490 0.000 0.989 43 V CB 1.292 32.965 31.823 -0.251 0.000 1.040 43 V HN 0.723 nan 8.190 nan 0.000 0.434 44 A N 1.247 123.833 122.820 -0.389 0.000 2.296 44 A HA 0.670 5.092 4.320 0.171 0.000 0.264 44 A C 0.846 178.411 177.584 -0.031 0.000 1.097 44 A CA 0.302 52.308 52.037 -0.052 0.000 0.811 44 A CB -0.027 19.000 19.000 0.044 0.000 1.072 44 A HN 2.227 nan 8.150 nan 0.000 0.495 45 S N -0.835 114.872 115.700 0.011 0.000 3.572 45 S HA -0.110 4.463 4.470 0.171 0.000 0.394 45 S C -0.039 174.555 174.600 -0.011 0.000 0.923 45 S CA 1.102 59.300 58.200 -0.003 0.000 1.291 45 S CB -1.719 61.474 63.200 -0.012 0.000 0.914 45 S HN 1.685 nan 8.310 nan 0.000 0.545 46 T N 0.093 114.646 114.554 -0.001 0.000 2.916 46 T HA 0.704 5.157 4.350 0.171 0.000 0.305 46 T C -0.861 173.828 174.700 -0.019 0.000 1.119 46 T CA -0.450 61.645 62.100 -0.009 0.000 1.008 46 T CB 1.718 70.586 68.868 -0.000 0.000 1.129 46 T HN 0.312 nan 8.240 nan 0.000 0.480 47 V N 2.246 122.141 119.914 -0.032 0.000 2.888 47 V HA 0.943 5.165 4.120 0.171 0.000 0.309 47 V C 0.318 176.383 176.094 -0.049 0.000 1.114 47 V CA -0.475 61.790 62.300 -0.057 0.000 0.940 47 V CB 2.047 33.833 31.823 -0.062 0.000 1.021 47 V HN 1.272 nan 8.190 nan 0.000 0.426 48 G N 3.062 111.823 108.800 -0.064 0.000 2.742 48 G HA2 0.793 4.856 3.960 0.171 0.000 0.296 48 G HA3 0.793 4.856 3.960 0.171 0.000 0.296 48 G C -1.628 173.249 174.900 -0.039 0.000 1.436 48 G CA -0.792 44.289 45.100 -0.031 0.000 0.928 48 G HN 0.602 nan 8.290 nan 0.000 0.520 49 R N -0.202 120.298 120.500 -0.001 0.000 2.739 49 R HA 0.703 5.145 4.340 0.171 0.000 0.271 49 R C -0.928 175.383 176.300 0.019 0.000 1.010 49 R CA -0.948 55.166 56.100 0.024 0.000 0.897 49 R CB 2.533 32.855 30.300 0.037 0.000 1.236 49 R HN 0.740 nan 8.270 nan 0.000 0.466 50 I N -1.353 119.215 120.570 -0.003 0.000 2.769 50 I HA 0.618 4.890 4.170 0.171 0.000 0.298 50 I C -1.278 174.778 176.117 -0.101 0.000 1.128 50 I CA -1.232 59.980 61.300 -0.147 0.000 1.031 50 I CB 2.133 39.961 38.000 -0.287 0.000 1.235 50 I HN 0.162 nan 8.210 nan 0.000 0.423 51 L N 4.077 125.220 121.223 -0.133 0.000 2.409 51 L HA 0.497 4.940 4.340 0.171 0.000 0.262 51 L C -0.804 176.071 176.870 0.008 0.000 0.992 51 L CA -0.425 54.363 54.840 -0.085 0.000 0.817 51 L CB 2.011 43.991 42.059 -0.132 0.000 1.350 51 L HN 0.654 nan 8.230 nan 0.000 0.411 52 F N 1.110 121.043 119.950 -0.029 0.000 2.443 52 F HA 0.142 4.759 4.527 0.150 0.000 0.353 52 F C 1.633 177.347 175.800 -0.144 0.000 1.101 52 F CA 0.258 58.176 58.000 -0.135 0.000 1.226 52 F CB 1.459 40.255 39.000 -0.340 0.000 1.140 52 F HN 0.697 nan 8.300 nan 0.000 0.557 53 S N 4.254 119.489 115.700 -0.776 0.000 2.368 53 S HA 0.000 4.573 4.470 0.171 0.000 0.225 53 S C 1.056 175.439 174.600 -0.362 0.000 1.030 53 S CA 0.429 58.325 58.200 -0.506 0.000 0.999 53 S CB -0.846 62.059 63.200 -0.492 0.000 0.844 53 S HN 0.832 nan 8.310 nan 0.000 0.459 54 A N 2.090 124.642 122.820 -0.447 0.000 2.477 54 A HA 0.363 4.786 4.320 0.171 0.000 0.246 54 A C 0.239 177.901 177.584 0.130 0.000 1.078 54 A CA -0.438 51.571 52.037 -0.048 0.000 0.770 54 A CB -0.007 19.082 19.000 0.147 0.000 1.011 54 A HN 0.621 nan 8.150 nan 0.000 0.494 55 Q N 0.752 120.629 119.800 0.130 0.000 2.327 55 Q HA 0.406 4.848 4.340 0.171 0.000 0.254 55 Q C -0.649 175.587 176.000 0.393 0.000 0.952 55 Q CA -0.308 55.632 55.803 0.229 0.000 0.884 55 Q CB 1.339 30.200 28.738 0.206 0.000 1.224 55 Q HN 0.531 nan 8.270 nan 0.000 0.422 56 V N 1.897 121.994 119.914 0.306 0.000 2.427 56 V HA 0.088 4.311 4.120 0.171 0.000 0.286 56 V C -0.262 175.880 176.094 0.080 0.000 1.034 56 V CA -0.491 61.952 62.300 0.238 0.000 0.893 56 V CB 1.114 33.038 31.823 0.167 0.000 0.982 56 V HN 0.737 nan 8.190 nan 0.000 0.452 57 H N 4.004 122.879 119.070 -0.326 0.000 2.969 57 H HA 0.168 4.826 4.556 0.169 0.000 0.269 57 H C 0.759 175.859 175.328 -0.379 0.000 1.223 57 H CA -0.689 54.819 56.048 -0.900 0.000 1.400 57 H CB 0.994 30.047 29.762 -1.182 0.000 1.500 57 H HN 0.629 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 0.009 4.452 4.340 0.171 0.000 0.205 58 L C 0.011 176.972 176.870 0.152 0.000 1.079 58 L CA 1.032 55.924 54.840 0.086 0.000 0.752 58 L CB 0.044 42.222 42.059 0.199 0.000 0.906 58 L HN 0.622 nan 8.230 nan 0.000 0.436 59 W N -1.263 119.915 121.300 -0.205 0.000 3.137 59 W HA 0.499 5.259 4.660 0.166 0.000 0.324 59 W C -1.148 175.186 176.519 -0.309 0.000 1.253 59 W CA -0.979 56.234 57.345 -0.220 0.000 1.183 59 W CB 0.677 30.095 29.460 -0.070 0.000 1.424 59 W HN -0.060 nan 8.180 nan 0.000 0.566 60 E N 2.275 122.402 120.200 -0.122 0.000 2.220 60 E HA 0.152 4.604 4.350 0.171 0.000 0.256 60 E C 0.743 177.390 176.600 0.077 0.000 0.881 60 E CA -0.316 55.969 56.400 -0.191 0.000 0.766 60 E CB 2.244 31.779 29.700 -0.276 0.000 1.187 60 E HN 0.542 nan 8.360 nan 0.000 0.419 61 K N 2.085 122.510 120.400 0.042 0.000 2.063 61 K HA -0.159 4.263 4.320 0.171 0.000 0.208 61 K C 1.704 178.397 176.600 0.155 0.000 1.048 61 K CA 2.085 58.510 56.287 0.229 0.000 0.928 61 K CB 0.041 32.642 32.500 0.169 0.000 0.713 61 K HN 0.491 nan 8.250 nan 0.000 0.442 62 S N -0.234 115.524 115.700 0.096 0.000 2.423 62 S HA -0.098 4.474 4.470 0.171 0.000 0.231 62 S C 1.764 176.426 174.600 0.103 0.000 1.014 62 S CA 1.296 59.551 58.200 0.093 0.000 0.965 62 S CB -0.113 63.135 63.200 0.079 0.000 0.785 62 S HN 0.398 nan 8.310 nan 0.000 0.495 63 S N -0.224 115.538 115.700 0.104 0.000 2.559 63 S HA 0.380 4.952 4.470 0.171 0.000 0.226 63 S C 0.708 175.412 174.600 0.174 0.000 1.000 63 S CA 0.394 58.677 58.200 0.138 0.000 0.948 63 S CB -0.026 63.231 63.200 0.095 0.000 0.870 63 S HN 0.799 nan 8.310 nan 0.000 0.497 64 S N 0.859 116.651 115.700 0.154 0.000 3.587 64 S HA -0.192 4.380 4.470 0.171 0.000 0.337 64 S C 0.062 174.748 174.600 0.143 0.000 1.119 64 S CA 0.425 58.724 58.200 0.163 0.000 0.976 64 S CB -1.440 61.853 63.200 0.155 0.000 0.922 64 S HN 0.797 nan 8.310 nan 0.000 0.503 65 R N -0.098 120.446 120.500 0.073 0.000 2.598 65 R HA 0.758 5.200 4.340 0.171 0.000 0.279 65 R C -0.523 175.803 176.300 0.043 0.000 0.984 65 R CA -0.657 55.427 56.100 -0.026 0.000 0.999 65 R CB 1.743 31.898 30.300 -0.243 0.000 1.114 65 R HN 0.160 nan 8.270 nan 0.000 0.493 66 V N 1.087 121.027 119.914 0.044 0.000 2.841 66 V HA 0.470 4.692 4.120 0.171 0.000 0.310 66 V C -0.293 175.869 176.094 0.114 0.000 1.090 66 V CA -1.118 61.264 62.300 0.137 0.000 0.930 66 V CB 1.919 33.850 31.823 0.180 0.000 1.014 66 V HN 0.956 nan 8.190 nan 0.000 0.425 67 A N 2.932 125.860 122.820 0.179 0.000 2.371 67 A HA 0.490 4.912 4.320 0.171 0.000 0.257 67 A C 0.139 177.888 177.584 0.275 0.000 1.089 67 A CA -0.157 51.992 52.037 0.187 0.000 0.794 67 A CB 0.172 19.304 19.000 0.221 0.000 1.029 67 A HN 0.815 nan 8.150 nan 0.000 0.488 68 N N 1.358 120.138 118.700 0.133 0.000 2.425 68 N HA 0.568 5.410 4.740 0.171 0.000 0.268 68 N C -1.369 174.191 175.510 0.083 0.000 0.991 68 N CA -0.197 52.870 53.050 0.028 0.000 0.931 68 N CB 0.732 39.182 38.487 -0.060 0.000 1.130 68 N HN 0.500 nan 8.380 nan 0.000 0.493 69 F N 0.710 120.692 119.950 0.054 0.000 2.613 69 F HA 0.597 5.234 4.527 0.183 0.000 0.314 69 F C -1.118 174.606 175.800 -0.126 0.000 1.075 69 F CA -0.917 57.006 58.000 -0.128 0.000 0.945 69 F CB 1.292 40.224 39.000 -0.112 0.000 1.310 69 F HN 0.265 nan 8.300 nan 0.000 0.467 70 Q N 1.229 121.015 119.800 -0.024 0.000 2.289 70 Q HA 0.544 4.987 4.340 0.171 0.000 0.270 70 Q C -1.569 174.417 176.000 -0.023 0.000 1.038 70 Q CA -1.069 54.734 55.803 0.000 0.000 0.812 70 Q CB 2.426 31.115 28.738 -0.082 0.000 1.300 70 Q HN 0.814 nan 8.270 nan 0.000 0.427 71 S N 2.045 117.856 115.700 0.185 0.000 2.659 71 S HA 0.307 4.880 4.470 0.171 0.000 0.312 71 S C -1.346 173.437 174.600 0.306 0.000 1.114 71 S CA -0.444 57.948 58.200 0.319 0.000 1.063 71 S CB 1.104 64.439 63.200 0.225 0.000 0.996 71 S HN 0.482 nan 8.310 nan 0.000 0.478 72 Q N 4.319 124.336 119.800 0.362 0.000 2.316 72 Q HA 0.635 5.078 4.340 0.171 0.000 0.264 72 Q C -1.445 174.848 176.000 0.488 0.000 0.987 72 Q CA -0.548 55.390 55.803 0.224 0.000 0.852 72 Q CB 1.255 30.060 28.738 0.113 0.000 1.287 72 Q HN 0.747 nan 8.270 nan 0.000 0.448 73 F N -0.710 119.381 119.950 0.235 0.000 2.713 73 F HA 0.728 5.381 4.527 0.210 0.000 0.311 73 F C -1.217 174.660 175.800 0.127 0.000 1.141 73 F CA -1.010 57.137 58.000 0.245 0.000 0.939 73 F CB 1.101 40.257 39.000 0.260 0.000 1.325 73 F HN 0.350 nan 8.300 nan 0.000 0.453 74 S N 1.090 116.989 115.700 0.331 0.000 2.541 74 S HA 0.910 5.482 4.470 0.171 0.000 0.280 74 S C -1.322 173.421 174.600 0.238 0.000 1.112 74 S CA -0.627 57.652 58.200 0.131 0.000 0.925 74 S CB 2.025 65.257 63.200 0.052 0.000 1.067 74 S HN 1.462 nan 8.310 nan 0.000 0.479 75 F N -0.749 119.233 119.950 0.053 0.000 2.685 75 F HA 0.921 5.560 4.527 0.188 0.000 0.315 75 F C -0.833 175.009 175.800 0.070 0.000 1.126 75 F CA -0.729 57.293 58.000 0.038 0.000 0.950 75 F CB 1.271 40.268 39.000 -0.005 0.000 1.360 75 F HN 0.858 nan 8.300 nan 0.000 0.469 76 S N 1.222 117.089 115.700 0.278 0.000 2.546 76 S HA 0.859 5.432 4.470 0.171 0.000 0.274 76 S C -1.680 173.092 174.600 0.287 0.000 1.121 76 S CA -0.861 57.454 58.200 0.190 0.000 0.887 76 S CB 1.813 65.078 63.200 0.109 0.000 1.094 76 S HN 0.887 nan 8.310 nan 0.000 0.474 77 L N 1.468 122.836 121.223 0.242 0.000 2.362 77 L HA 0.718 5.161 4.340 0.171 0.000 0.271 77 L C -0.416 176.500 176.870 0.077 0.000 1.002 77 L CA -0.680 54.248 54.840 0.147 0.000 0.818 77 L CB 2.160 44.342 42.059 0.205 0.000 1.298 77 L HN 0.801 nan 8.230 nan 0.000 0.420 78 K N 1.516 121.932 120.400 0.026 0.000 2.501 78 K HA 0.694 5.116 4.320 0.171 0.000 0.252 78 K C -1.580 175.033 176.600 0.021 0.000 0.934 78 K CA -0.310 55.994 56.287 0.028 0.000 0.797 78 K CB 2.316 34.839 32.500 0.038 0.000 1.270 78 K HN 0.564 nan 8.250 nan 0.000 0.431 79 S N 3.500 119.212 115.700 0.020 0.000 2.542 79 S HA 0.404 4.976 4.470 0.171 0.000 0.276 79 S C -2.513 172.093 174.600 0.010 0.000 1.148 79 S CA -1.014 57.199 58.200 0.022 0.000 0.886 79 S CB 1.472 64.658 63.200 -0.023 0.000 1.109 79 S HN 0.529 nan 8.310 nan 0.000 0.458 80 P HA 0.199 nan 4.420 nan 0.000 0.225 80 P C -0.148 177.142 177.300 -0.017 0.000 1.156 80 P CA 0.408 63.520 63.100 0.020 0.000 0.787 80 P CB 0.057 31.792 31.700 0.058 0.000 0.802 81 L N -0.312 120.869 121.223 -0.070 0.000 2.453 81 L HA 0.113 4.556 4.340 0.171 0.000 0.261 81 L C 1.780 178.612 176.870 -0.062 0.000 1.179 81 L CA -0.065 54.711 54.840 -0.107 0.000 0.813 81 L CB 0.457 42.366 42.059 -0.250 0.000 1.110 81 L HN -0.057 nan 8.230 nan 0.000 0.466 82 S N -0.267 115.406 115.700 -0.045 0.000 2.489 82 S HA -0.050 4.523 4.470 0.171 0.000 0.228 82 S C 0.623 175.222 174.600 -0.002 0.000 0.995 82 S CA 0.347 58.536 58.200 -0.018 0.000 0.934 82 S CB -0.398 62.795 63.200 -0.012 0.000 0.771 82 S HN 0.831 nan 8.310 nan 0.000 0.522 83 N N 1.366 120.061 118.700 -0.009 0.000 2.757 83 N HA 0.391 5.233 4.740 0.171 0.000 0.296 83 N C -0.006 175.535 175.510 0.052 0.000 1.874 83 N CA -0.373 52.710 53.050 0.056 0.000 0.885 83 N CB 0.152 38.702 38.487 0.104 0.000 1.242 83 N HN 0.236 nan 8.380 nan 0.000 0.488 84 G N -0.100 108.711 108.800 0.018 0.000 2.414 84 G HA2 0.487 4.550 3.960 0.171 0.000 0.236 84 G HA3 0.487 4.550 3.960 0.171 0.000 0.236 84 G C -0.406 174.547 174.900 0.088 0.000 1.293 84 G CA 0.071 45.163 45.100 -0.013 0.000 0.869 84 G HN 0.707 nan 8.290 nan 0.000 0.556 85 A N 1.405 124.245 122.820 0.034 0.000 2.566 85 A HA 0.710 5.133 4.320 0.171 0.000 0.292 85 A C 0.253 177.965 177.584 0.213 0.000 1.112 85 A CA -0.574 51.520 52.037 0.095 0.000 0.707 85 A CB 1.472 20.317 19.000 -0.259 0.000 1.302 85 A HN 0.522 nan 8.150 nan 0.000 0.409 86 D N -0.472 120.100 120.400 0.287 0.000 2.454 86 D HA 0.393 5.136 4.640 0.171 0.000 0.219 86 D C 0.702 177.197 176.300 0.325 0.000 1.081 86 D CA 1.530 55.677 54.000 0.244 0.000 0.867 86 D CB 1.263 42.149 40.800 0.143 0.000 1.054 86 D HN 1.165 nan 8.370 nan 0.000 0.500 87 G N 0.962 110.004 108.800 0.403 0.000 2.359 87 G HA2 0.148 4.211 3.960 0.171 0.000 0.314 87 G HA3 0.148 4.211 3.960 0.171 0.000 0.314 87 G C -1.902 173.051 174.900 0.089 0.000 1.364 87 G CA -0.775 44.524 45.100 0.331 0.000 0.978 87 G HN 0.089 nan 8.290 nan 0.000 0.615 88 I N 0.006 120.637 120.570 0.103 0.000 2.785 88 I HA 0.857 5.130 4.170 0.171 0.000 0.302 88 I C -0.186 175.968 176.117 0.062 0.000 1.069 88 I CA -0.991 60.278 61.300 -0.052 0.000 1.045 88 I CB 1.955 39.807 38.000 -0.247 0.000 1.236 88 I HN 1.539 nan 8.210 nan 0.000 0.429 89 A N 5.626 128.481 122.820 0.059 0.000 2.486 89 A HA 0.611 5.034 4.320 0.171 0.000 0.300 89 A C -1.672 175.982 177.584 0.117 0.000 1.048 89 A CA -0.426 51.693 52.037 0.136 0.000 0.696 89 A CB 1.247 20.260 19.000 0.022 0.000 1.278 89 A HN 0.626 nan 8.150 nan 0.000 0.405 90 F N 3.318 123.227 119.950 -0.068 0.000 2.404 90 F HA 0.761 5.392 4.527 0.173 0.000 0.345 90 F C -0.820 174.889 175.800 -0.152 0.000 1.110 90 F CA -1.480 56.191 58.000 -0.548 0.000 1.130 90 F CB 0.667 39.369 39.000 -0.497 0.000 1.129 90 F HN 0.589 nan 8.300 nan 0.000 0.500 91 F N 5.159 124.371 119.950 -1.229 0.000 2.643 91 F HA 0.818 5.262 4.527 -0.140 0.000 0.314 91 F C -2.004 173.249 175.800 -0.912 0.000 1.096 91 F CA -2.054 55.417 58.000 -0.882 0.000 0.953 91 F CB 1.096 39.795 39.000 -0.502 0.000 1.345 91 F HN 0.289 nan 8.300 nan 0.000 0.468 92 I N 2.098 122.345 120.570 -0.539 0.000 2.499 92 I HA 0.814 5.087 4.170 0.171 0.000 0.288 92 I C -0.516 175.483 176.117 -0.197 0.000 1.048 92 I CA -0.859 60.151 61.300 -0.482 0.000 1.062 92 I CB 1.580 39.364 38.000 -0.361 0.000 1.238 92 I HN 1.069 nan 8.210 nan 0.000 0.426 93 A N 6.747 129.458 122.820 -0.181 0.000 2.568 93 A HA 0.890 5.312 4.320 0.171 0.000 0.291 93 A C -2.996 174.566 177.584 -0.038 0.000 1.159 93 A CA -1.620 50.393 52.037 -0.040 0.000 0.679 93 A CB 1.456 20.506 19.000 0.083 0.000 1.285 93 A HN 0.379 nan 8.150 nan 0.000 0.428 94 P HA 0.200 nan 4.420 nan 0.000 0.268 94 P C -2.013 175.283 177.300 -0.008 0.000 1.208 94 P CA -0.663 62.443 63.100 0.011 0.000 0.777 94 P CB 0.253 31.962 31.700 0.014 0.000 0.875 95 P HA -0.200 nan 4.420 nan 0.000 0.217 95 P C 0.546 177.825 177.300 -0.035 0.000 1.148 95 P CA 1.585 64.671 63.100 -0.022 0.000 0.828 95 P CB -0.231 31.458 31.700 -0.018 0.000 0.783 96 D N -2.571 117.812 120.400 -0.028 0.000 2.336 96 D HA -0.008 4.734 4.640 0.171 0.000 0.228 96 D C 0.266 176.552 176.300 -0.025 0.000 1.120 96 D CA 0.051 54.033 54.000 -0.031 0.000 0.839 96 D CB -1.343 39.438 40.800 -0.031 0.000 0.932 96 D HN -0.021 nan 8.370 nan 0.000 0.509 97 T N 0.581 115.126 114.554 -0.015 0.000 2.934 97 T HA 0.299 4.752 4.350 0.171 0.000 0.306 97 T C 0.156 174.851 174.700 -0.009 0.000 1.042 97 T CA 0.332 62.428 62.100 -0.006 0.000 1.145 97 T CB 0.296 69.192 68.868 0.046 0.000 0.982 97 T HN 0.434 nan 8.240 nan 0.000 0.544 98 T N 2.354 116.888 114.554 -0.034 0.000 2.865 98 T HA 0.579 5.032 4.350 0.171 0.000 0.294 98 T C 0.014 174.670 174.700 -0.073 0.000 1.119 98 T CA -1.023 61.053 62.100 -0.039 0.000 1.007 98 T CB 0.747 69.594 68.868 -0.036 0.000 1.225 98 T HN 0.558 nan 8.240 nan 0.000 0.515 99 I N 2.583 123.110 120.570 -0.072 0.000 2.581 99 I HA 0.201 4.474 4.170 0.171 0.000 0.285 99 I C -2.032 174.033 176.117 -0.087 0.000 1.129 99 I CA -1.579 59.661 61.300 -0.099 0.000 1.397 99 I CB 0.136 38.089 38.000 -0.079 0.000 1.399 99 I HN 0.469 nan 8.210 nan 0.000 0.537 100 P HA 0.007 nan 4.420 nan 0.000 0.269 100 P C -0.272 176.995 177.300 -0.054 0.000 1.209 100 P CA -0.217 62.835 63.100 -0.079 0.000 0.776 100 P CB 0.612 32.255 31.700 -0.095 0.000 0.876 101 S N 1.963 117.641 115.700 -0.037 0.000 2.525 101 S HA 0.349 4.921 4.470 0.171 0.000 0.285 101 S C 1.329 175.917 174.600 -0.018 0.000 1.283 101 S CA 0.745 58.929 58.200 -0.025 0.000 1.072 101 S CB -1.220 61.969 63.200 -0.019 0.000 0.867 101 S HN 0.886 nan 8.310 nan 0.000 0.492 102 G N 3.315 112.106 108.800 -0.015 0.000 2.160 102 G HA2 -0.279 3.784 3.960 0.171 0.000 0.251 102 G HA3 -0.279 3.784 3.960 0.171 0.000 0.251 102 G C 0.564 175.463 174.900 -0.001 0.000 1.008 102 G CA 0.621 45.718 45.100 -0.004 0.000 0.724 102 G HN 1.510 nan 8.290 nan 0.000 0.514 103 S N -0.538 115.151 115.700 -0.018 0.000 2.671 103 S HA 0.516 5.088 4.470 0.171 0.000 0.220 103 S C 1.464 176.055 174.600 -0.016 0.000 0.951 103 S CA 0.641 58.828 58.200 -0.022 0.000 0.932 103 S CB 0.512 63.672 63.200 -0.066 0.000 0.777 103 S HN 1.462 nan 8.310 nan 0.000 0.508 104 G N 0.591 109.389 108.800 -0.005 0.000 2.611 104 G HA2 0.480 4.542 3.960 0.171 0.000 0.273 104 G HA3 0.480 4.542 3.960 0.171 0.000 0.273 104 G C 0.926 175.845 174.900 0.031 0.000 1.305 104 G CA -0.159 44.941 45.100 -0.001 0.000 1.010 104 G HN 1.059 nan 8.290 nan 0.000 0.509 105 G N -0.287 108.528 108.800 0.025 0.000 2.651 105 G HA2 -0.063 3.999 3.960 0.171 0.000 0.315 105 G HA3 -0.063 3.999 3.960 0.171 0.000 0.315 105 G C 1.610 176.579 174.900 0.115 0.000 1.258 105 G CA 1.169 46.296 45.100 0.046 0.000 1.002 105 G HN 1.849 nan 8.290 nan 0.000 0.551 106 G N -0.184 108.746 108.800 0.217 0.000 2.535 106 G HA2 0.165 4.228 3.960 0.171 0.000 0.218 106 G HA3 0.165 4.228 3.960 0.171 0.000 0.218 106 G C 1.620 176.721 174.900 0.335 0.000 1.122 106 G CA 1.181 46.517 45.100 0.393 0.000 0.769 106 G HN 0.699 nan 8.290 nan 0.000 0.549 107 L N -0.237 121.090 121.223 0.172 0.000 2.591 107 L HA 0.300 4.742 4.340 0.171 0.000 0.228 107 L C 1.124 178.038 176.870 0.073 0.000 1.133 107 L CA -0.153 54.729 54.840 0.070 0.000 0.880 107 L CB -0.155 41.927 42.059 0.038 0.000 1.033 107 L HN 0.131 nan 8.230 nan 0.000 0.450 108 L N 0.401 121.653 121.223 0.048 0.000 4.312 108 L HA -0.320 4.123 4.340 0.171 0.000 0.427 108 L C 1.204 177.994 176.870 -0.133 0.000 1.149 108 L CA 0.454 55.275 54.840 -0.032 0.000 0.978 108 L CB -2.411 39.643 42.059 -0.008 0.000 1.963 108 L HN 0.576 nan 8.230 nan 0.000 0.970 109 G N -1.035 107.692 108.800 -0.122 0.000 2.153 109 G HA2 -0.325 3.737 3.960 0.171 0.000 0.252 109 G HA3 -0.325 3.737 3.960 0.171 0.000 0.252 109 G C 0.609 175.316 174.900 -0.322 0.000 0.994 109 G CA 0.537 45.524 45.100 -0.189 0.000 0.698 109 G HN 0.433 nan 8.290 nan 0.000 0.521 110 L N -2.277 118.741 121.223 -0.343 0.000 2.500 110 L HA 0.484 4.927 4.340 0.171 0.000 0.219 110 L C 0.701 177.102 176.870 -0.781 0.000 1.057 110 L CA 0.230 54.670 54.840 -0.667 0.000 0.854 110 L CB 0.203 41.785 42.059 -0.795 0.000 1.078 110 L HN 0.148 nan 8.230 nan 0.000 0.480 111 F N -0.327 119.498 119.950 -0.209 0.000 2.593 111 F HA 0.670 5.312 4.527 0.193 0.000 0.320 111 F C 0.347 176.061 175.800 -0.144 0.000 1.060 111 F CA -1.154 56.739 58.000 -0.179 0.000 0.940 111 F CB 1.174 40.044 39.000 -0.216 0.000 1.268 111 F HN -0.295 nan 8.300 nan 0.000 0.475 112 A N 2.135 125.004 122.820 0.080 0.000 2.310 112 A HA 0.570 4.992 4.320 0.171 0.000 0.299 112 A C -2.019 175.574 177.584 0.015 0.000 1.147 112 A CA -1.486 50.564 52.037 0.022 0.000 0.818 112 A CB 0.532 19.535 19.000 0.005 0.000 1.096 112 A HN 0.595 nan 8.150 nan 0.000 0.495 113 P HA -0.177 nan 4.420 nan 0.000 0.215 113 P C 1.697 178.989 177.300 -0.014 0.000 1.157 113 P CA 2.199 65.296 63.100 -0.005 0.000 0.874 113 P CB 0.153 31.864 31.700 0.018 0.000 0.790 114 G N -1.362 107.436 108.800 -0.003 0.000 2.432 114 G HA2 -0.198 3.864 3.960 0.171 0.000 0.219 114 G HA3 -0.198 3.864 3.960 0.171 0.000 0.219 114 G C 1.077 175.969 174.900 -0.014 0.000 1.135 114 G CA 1.664 46.762 45.100 -0.004 0.000 0.767 114 G HN 0.426 nan 8.290 nan 0.000 0.550 115 T N -3.217 111.329 114.554 -0.014 0.000 3.200 115 T HA 0.617 5.069 4.350 0.171 0.000 0.284 115 T C 1.980 176.655 174.700 -0.042 0.000 1.009 115 T CA 0.823 62.914 62.100 -0.015 0.000 0.907 115 T CB 0.852 69.727 68.868 0.012 0.000 1.120 115 T HN 0.234 nan 8.240 nan 0.000 0.534 116 A N 2.033 124.787 122.820 -0.110 0.000 1.986 116 A HA -0.114 4.308 4.320 0.171 0.000 0.220 116 A C 2.054 179.349 177.584 -0.480 0.000 1.171 116 A CA 1.255 53.103 52.037 -0.315 0.000 0.640 116 A CB -0.440 18.302 19.000 -0.430 0.000 0.811 116 A HN 0.636 nan 8.150 nan 0.000 0.451 117 Q N -1.020 118.607 119.800 -0.289 0.000 2.155 117 Q HA 0.124 4.566 4.340 0.171 0.000 0.220 117 Q C -0.361 175.560 176.000 -0.132 0.000 0.819 117 Q CA -0.345 55.310 55.803 -0.248 0.000 1.032 117 Q CB 0.324 28.954 28.738 -0.179 0.000 1.151 117 Q HN 0.493 nan 8.270 nan 0.000 0.487 118 N N 1.433 120.077 118.700 -0.092 0.000 2.589 118 N HA 0.014 4.857 4.740 0.171 0.000 0.232 118 N C 0.882 176.381 175.510 -0.018 0.000 1.015 118 N CA 0.214 53.240 53.050 -0.040 0.000 0.931 118 N CB 1.250 39.725 38.487 -0.020 0.000 1.150 118 N HN 0.152 nan 8.380 nan 0.000 0.512 119 T N -0.448 114.095 114.554 -0.018 0.000 2.803 119 T HA -0.188 4.264 4.350 0.171 0.000 0.269 119 T C 1.680 176.395 174.700 0.024 0.000 1.052 119 T CA 1.675 63.779 62.100 0.007 0.000 1.136 119 T CB -0.289 68.581 68.868 0.004 0.000 0.864 119 T HN 0.416 nan 8.240 nan 0.000 0.467 120 S N 0.992 116.703 115.700 0.017 0.000 2.607 120 S HA 0.475 5.047 4.470 0.171 0.000 0.224 120 S C 1.861 176.476 174.600 0.024 0.000 0.969 120 S CA 0.116 58.329 58.200 0.022 0.000 0.927 120 S CB -0.297 62.913 63.200 0.017 0.000 0.772 120 S HN 0.727 nan 8.310 nan 0.000 0.533 121 A N 1.041 123.877 122.820 0.026 0.000 2.390 121 A HA 0.400 4.823 4.320 0.171 0.000 0.232 121 A C 0.478 178.085 177.584 0.037 0.000 1.233 121 A CA -0.510 51.543 52.037 0.027 0.000 0.907 121 A CB 0.108 19.120 19.000 0.020 0.000 0.967 121 A HN 0.453 nan 8.150 nan 0.000 0.512 122 N N -0.217 118.515 118.700 0.053 0.000 2.380 122 N HA 0.431 5.273 4.740 0.171 0.000 0.290 122 N C -1.230 174.305 175.510 0.042 0.000 1.236 122 N CA -0.338 52.747 53.050 0.058 0.000 0.780 122 N CB 1.343 39.922 38.487 0.154 0.000 1.438 122 N HN 0.199 nan 8.380 nan 0.000 0.491 123 Q N 1.144 120.951 119.800 0.011 0.000 2.891 123 Q HA 0.469 4.912 4.340 0.171 0.000 0.242 123 Q C -1.661 174.331 176.000 -0.014 0.000 0.959 123 Q CA -0.336 55.477 55.803 0.016 0.000 0.707 123 Q CB 1.921 30.674 28.738 0.025 0.000 1.283 123 Q HN 0.319 nan 8.270 nan 0.000 0.480 124 V N 2.864 122.775 119.914 -0.006 0.000 2.950 124 V HA 0.546 4.769 4.120 0.171 0.000 0.295 124 V C -1.912 174.188 176.094 0.010 0.000 1.297 124 V CA -0.471 61.809 62.300 -0.034 0.000 0.962 124 V CB 2.158 33.873 31.823 -0.181 0.000 1.081 124 V HN 0.592 nan 8.190 nan 0.000 0.432 125 I N 5.681 126.249 120.570 -0.003 0.000 2.436 125 I HA 0.885 5.158 4.170 0.171 0.000 0.289 125 I C 0.027 176.142 176.117 -0.003 0.000 1.010 125 I CA -0.446 60.866 61.300 0.020 0.000 1.098 125 I CB 1.861 39.877 38.000 0.027 0.000 1.266 125 I HN 0.886 nan 8.210 nan 0.000 0.434 126 A N 5.573 128.414 122.820 0.036 0.000 2.539 126 A HA 0.822 5.244 4.320 0.171 0.000 0.296 126 A C -1.433 176.202 177.584 0.085 0.000 1.073 126 A CA -0.515 51.541 52.037 0.031 0.000 0.700 126 A CB 2.038 21.044 19.000 0.010 0.000 1.296 126 A HN 0.351 nan 8.150 nan 0.000 0.405 127 V N 2.500 122.505 119.914 0.152 0.000 2.350 127 V HA 0.396 4.618 4.120 0.171 0.000 0.285 127 V C -0.112 176.007 176.094 0.041 0.000 1.014 127 V CA -0.339 62.037 62.300 0.126 0.000 0.831 127 V CB 0.993 33.012 31.823 0.327 0.000 1.000 127 V HN 0.994 nan 8.190 nan 0.000 0.433 128 E N 4.178 124.292 120.200 -0.142 0.000 2.214 128 E HA 0.661 5.113 4.350 0.171 0.000 0.274 128 E C -1.571 174.704 176.600 -0.541 0.000 0.977 128 E CA -0.722 55.592 56.400 -0.144 0.000 0.827 128 E CB 1.717 31.403 29.700 -0.024 0.000 1.130 128 E HN 0.398 nan 8.360 nan 0.000 0.394 129 F N 1.649 121.512 119.950 -0.144 0.000 2.434 129 F HA 0.230 4.854 4.527 0.161 0.000 0.367 129 F C -0.356 175.421 175.800 -0.039 0.000 1.093 129 F CA -0.958 56.840 58.000 -0.337 0.000 1.085 129 F CB 1.242 39.973 39.000 -0.448 0.000 1.322 129 F HN 0.441 nan 8.300 nan 0.000 0.452 130 D N 1.718 122.114 120.400 -0.006 0.000 2.317 130 D HA 0.164 4.907 4.640 0.171 0.000 0.234 130 D C 0.982 177.425 176.300 0.237 0.000 1.112 130 D CA 0.043 54.068 54.000 0.041 0.000 0.840 130 D CB 1.518 42.131 40.800 -0.312 0.000 1.078 130 D HN 0.573 nan 8.370 nan 0.000 0.486 131 T N 0.778 115.577 114.554 0.408 0.000 3.040 131 T HA 0.185 4.637 4.350 0.171 0.000 0.250 131 T C 0.412 175.405 174.700 0.489 0.000 1.058 131 T CA -0.339 62.027 62.100 0.443 0.000 0.988 131 T CB -0.072 69.030 68.868 0.390 0.000 0.993 131 T HN 0.194 nan 8.240 nan 0.000 0.519 132 F N 3.225 123.340 119.950 0.276 0.000 2.477 132 F HA 0.520 5.150 4.527 0.171 0.000 0.335 132 F C -0.741 175.160 175.800 0.167 0.000 1.130 132 F CA -2.120 55.949 58.000 0.114 0.000 0.948 132 F CB 1.501 40.532 39.000 0.051 0.000 1.154 132 F HN 0.205 nan 8.300 nan 0.000 0.439 133 Y N 3.435 123.449 120.300 -0.476 0.000 2.738 133 Y HA 0.660 5.311 4.550 0.169 0.000 0.249 133 Y C 0.212 175.804 175.900 -0.513 0.000 1.153 133 Y CA -1.144 56.745 58.100 -0.351 0.000 1.165 133 Y CB -1.013 37.355 38.460 -0.153 0.000 1.235 133 Y HN 0.568 nan 8.280 nan 0.000 0.559 134 A N 1.930 124.106 122.820 -1.073 0.000 2.563 134 A HA 0.004 4.427 4.320 0.171 0.000 0.256 134 A C 1.168 178.523 177.584 -0.381 0.000 1.056 134 A CA 0.028 51.649 52.037 -0.692 0.000 0.775 134 A CB 0.356 18.984 19.000 -0.621 0.000 0.973 134 A HN 0.553 nan 8.150 nan 0.000 0.516 135 Q N 1.940 121.579 119.800 -0.267 0.000 2.439 135 Q HA -0.181 4.261 4.340 0.171 0.000 0.211 135 Q C 0.952 176.839 176.000 -0.189 0.000 0.978 135 Q CA 1.854 57.529 55.803 -0.214 0.000 0.897 135 Q CB -0.147 28.506 28.738 -0.142 0.000 0.956 135 Q HN 1.053 nan 8.270 nan 0.000 0.483 136 D N -1.296 119.006 120.400 -0.162 0.000 2.271 136 D HA -0.071 4.672 4.640 0.171 0.000 0.206 136 D C 1.666 177.900 176.300 -0.108 0.000 0.967 136 D CA 1.055 54.989 54.000 -0.110 0.000 0.867 136 D CB -0.073 40.685 40.800 -0.069 0.000 0.960 136 D HN 0.125 nan 8.370 nan 0.000 0.509 137 S N -0.665 114.954 115.700 -0.134 0.000 2.691 137 S HA 0.091 4.663 4.470 0.171 0.000 0.241 137 S C 0.917 175.307 174.600 -0.350 0.000 1.077 137 S CA -0.446 57.690 58.200 -0.106 0.000 0.900 137 S CB -0.608 62.619 63.200 0.044 0.000 0.805 137 S HN 0.101 nan 8.310 nan 0.000 0.529 138 N N 2.979 121.369 118.700 -0.516 0.000 3.322 138 N HA 0.150 4.992 4.740 0.171 0.000 0.290 138 N C 0.642 175.442 175.510 -1.184 0.000 1.297 138 N CA 0.471 52.795 53.050 -1.211 0.000 1.167 138 N CB 0.759 38.859 38.487 -0.646 0.000 1.434 138 N HN 0.638 nan 8.380 nan 0.000 0.526 139 T N -2.098 111.901 114.554 -0.925 0.000 2.849 139 T HA -0.161 4.291 4.350 0.171 0.000 0.270 139 T C 1.575 176.083 174.700 -0.321 0.000 1.066 139 T CA 0.766 62.602 62.100 -0.440 0.000 1.130 139 T CB -0.399 68.365 68.868 -0.174 0.000 0.864 139 T HN 0.669 nan 8.240 nan 0.000 0.481 140 W N 1.446 122.717 121.300 -0.048 0.000 2.678 140 W HA 0.401 5.165 4.660 0.173 0.000 0.256 140 W C -0.266 176.194 176.519 -0.099 0.000 1.280 140 W CA -0.655 56.645 57.345 -0.074 0.000 1.345 140 W CB -0.405 29.005 29.460 -0.084 0.000 1.118 140 W HN -0.057 nan 8.180 nan 0.000 0.629 141 D N 2.922 123.117 120.400 -0.342 0.000 2.313 141 D HA 0.154 4.896 4.640 0.171 0.000 0.247 141 D C -1.793 174.315 176.300 -0.320 0.000 1.094 141 D CA -1.671 52.195 54.000 -0.223 0.000 0.925 141 D CB 0.685 41.410 40.800 -0.126 0.000 1.188 141 D HN -0.103 nan 8.370 nan 0.000 0.430 142 P HA 0.082 nan 4.420 nan 0.000 0.274 142 P C -0.263 176.607 177.300 -0.717 0.000 1.246 142 P CA -0.461 62.234 63.100 -0.674 0.000 0.795 142 P CB 0.687 31.792 31.700 -0.992 0.000 1.006 143 N N 0.975 119.285 118.700 -0.650 0.000 3.303 143 N HA 0.155 4.997 4.740 0.171 0.000 0.304 143 N C -1.229 173.996 175.510 -0.474 0.000 1.302 143 N CA -0.239 52.623 53.050 -0.313 0.000 1.213 143 N CB -1.206 37.242 38.487 -0.065 0.000 1.481 143 N HN 0.308 nan 8.380 nan 0.000 0.546 144 Y N -2.747 117.093 120.300 -0.768 0.000 2.786 144 Y HA 0.398 5.050 4.550 0.170 0.000 0.365 144 Y C -3.189 172.269 175.900 -0.737 0.000 1.171 144 Y CA -2.324 55.103 58.100 -1.121 0.000 1.214 144 Y CB -0.142 38.084 38.460 -0.390 0.000 1.411 144 Y HN -0.066 nan 8.280 nan 0.000 0.485 145 P HA 0.159 nan 4.420 nan 0.000 0.269 145 P C -0.832 176.756 177.300 0.479 0.000 1.209 145 P CA 1.011 64.218 63.100 0.178 0.000 0.776 145 P CB 0.761 32.534 31.700 0.121 0.000 0.876 146 H N 0.382 119.731 119.070 0.464 0.000 2.981 146 H HA 0.497 5.156 4.556 0.172 0.000 0.327 146 H C -1.227 174.201 175.328 0.167 0.000 1.342 146 H CA -1.058 55.220 56.048 0.382 0.000 1.123 146 H CB 0.530 30.457 29.762 0.275 0.000 1.851 146 H HN 0.216 nan 8.280 nan 0.000 0.531 147 I N 1.006 121.604 120.570 0.046 0.000 2.377 147 I HA 0.538 4.811 4.170 0.171 0.000 0.293 147 I C 0.432 176.498 176.117 -0.086 0.000 0.987 147 I CA -0.383 60.703 61.300 -0.357 0.000 1.185 147 I CB 1.838 39.550 38.000 -0.479 0.000 1.341 147 I HN 0.765 nan 8.210 nan 0.000 0.455 148 G N 6.413 115.133 108.800 -0.134 0.000 2.563 148 G HA2 0.731 4.793 3.960 0.171 0.000 0.302 148 G HA3 0.731 4.793 3.960 0.171 0.000 0.302 148 G C -1.101 173.759 174.900 -0.066 0.000 1.301 148 G CA -0.524 44.575 45.100 -0.003 0.000 0.965 148 G HN 0.446 nan 8.290 nan 0.000 0.480 149 I N 1.606 122.140 120.570 -0.060 0.000 2.339 149 I HA 0.257 4.529 4.170 0.171 0.000 0.290 149 I C -1.009 175.048 176.117 -0.099 0.000 0.994 149 I CA -0.730 60.531 61.300 -0.065 0.000 1.191 149 I CB 1.803 39.750 38.000 -0.088 0.000 1.343 149 I HN 0.225 nan 8.210 nan 0.000 0.458 150 D N 6.524 126.905 120.400 -0.033 0.000 2.308 150 D HA 0.387 5.130 4.640 0.171 0.000 0.242 150 D C -0.583 175.728 176.300 0.018 0.000 1.059 150 D CA -0.169 53.822 54.000 -0.015 0.000 0.830 150 D CB 2.626 43.469 40.800 0.072 0.000 1.161 150 D HN 0.033 nan 8.370 nan 0.000 0.494 151 V N 3.983 123.890 119.914 -0.012 0.000 2.340 151 V HA 0.199 4.421 4.120 0.171 0.000 0.277 151 V C 0.141 176.270 176.094 0.058 0.000 1.017 151 V CA -0.833 61.488 62.300 0.035 0.000 0.820 151 V CB 0.656 32.498 31.823 0.032 0.000 1.028 151 V HN 0.547 nan 8.190 nan 0.000 0.436 152 N N 1.715 120.496 118.700 0.135 0.000 2.741 152 N HA -0.180 4.662 4.740 0.171 0.000 0.251 152 N C 0.026 175.624 175.510 0.147 0.000 1.112 152 N CA 1.608 54.766 53.050 0.181 0.000 0.750 152 N CB -0.704 37.837 38.487 0.090 0.000 1.119 152 N HN 0.799 nan 8.380 nan 0.000 0.561 153 S N -1.076 114.612 115.700 -0.020 0.000 2.543 153 S HA 0.483 5.056 4.470 0.171 0.000 0.274 153 S C 0.389 174.448 174.600 -0.902 0.000 1.149 153 S CA -0.696 57.189 58.200 -0.525 0.000 0.866 153 S CB 1.053 64.075 63.200 -0.296 0.000 1.111 153 S HN 0.019 nan 8.310 nan 0.000 0.457 154 I N 2.922 122.663 120.570 -1.381 0.000 2.830 154 I HA 0.248 4.520 4.170 0.171 0.000 0.263 154 I C 1.198 176.933 176.117 -0.637 0.000 1.230 154 I CA 0.758 61.388 61.300 -1.117 0.000 1.480 154 I CB -0.235 36.932 38.000 -1.388 0.000 1.095 154 I HN 0.628 nan 8.210 nan 0.000 0.455 155 R N 1.096 121.310 120.500 -0.476 0.000 2.248 155 R HA 0.216 4.658 4.340 0.171 0.000 0.337 155 R C -0.162 176.060 176.300 -0.131 0.000 1.106 155 R CA -0.111 55.892 56.100 -0.161 0.000 0.959 155 R CB 0.152 30.400 30.300 -0.086 0.000 1.075 155 R HN 0.198 nan 8.270 nan 0.000 0.480 156 S N 2.610 118.268 115.700 -0.070 0.000 2.558 156 S HA -0.077 4.495 4.470 0.171 0.000 0.293 156 S C 1.734 176.264 174.600 -0.117 0.000 1.292 156 S CA -0.167 57.984 58.200 -0.082 0.000 1.063 156 S CB 1.199 64.385 63.200 -0.024 0.000 0.831 156 S HN 0.620 nan 8.310 nan 0.000 0.499 157 V N 0.070 119.863 119.914 -0.202 0.000 2.970 157 V HA 0.222 4.445 4.120 0.171 0.000 0.260 157 V C 0.591 176.560 176.094 -0.210 0.000 1.100 157 V CA 1.230 63.373 62.300 -0.261 0.000 1.122 157 V CB -0.887 30.587 31.823 -0.582 0.000 0.721 157 V HN 0.774 nan 8.190 nan 0.000 0.483 158 K N 0.367 120.663 120.400 -0.173 0.000 2.572 158 K HA 0.520 4.942 4.320 0.171 0.000 0.263 158 K C -0.996 175.592 176.600 -0.020 0.000 0.932 158 K CA 0.194 56.441 56.287 -0.068 0.000 0.838 158 K CB 2.209 34.686 32.500 -0.038 0.000 1.366 158 K HN 0.410 nan 8.250 nan 0.000 0.425 159 T N -0.832 113.738 114.554 0.028 0.000 2.896 159 T HA 0.751 5.203 4.350 0.171 0.000 0.297 159 T C -0.638 174.144 174.700 0.138 0.000 1.108 159 T CA -0.632 61.519 62.100 0.083 0.000 1.004 159 T CB 1.524 70.410 68.868 0.031 0.000 1.159 159 T HN 0.568 nan 8.240 nan 0.000 0.499 160 V N -3.006 117.025 119.914 0.195 0.000 2.925 160 V HA 0.989 5.212 4.120 0.171 0.000 0.311 160 V C 0.010 176.272 176.094 0.280 0.000 1.104 160 V CA -1.099 61.322 62.300 0.202 0.000 0.954 160 V CB 0.735 32.663 31.823 0.174 0.000 1.022 160 V HN 1.419 nan 8.190 nan 0.000 0.427 161 K N 1.678 122.181 120.400 0.173 0.000 2.448 161 K HA 0.477 4.900 4.320 0.171 0.000 0.278 161 K C -0.952 175.844 176.600 0.327 0.000 1.009 161 K CA 0.514 56.857 56.287 0.094 0.000 0.995 161 K CB 0.437 32.809 32.500 -0.214 0.000 0.917 161 K HN 1.548 nan 8.250 nan 0.000 0.481 162 W N 1.586 122.926 121.300 0.067 0.000 3.107 162 W HA 0.465 5.230 4.660 0.175 0.000 0.331 162 W C -1.465 175.070 176.519 0.027 0.000 1.204 162 W CA -1.006 56.278 57.345 -0.101 0.000 1.184 162 W CB 1.683 31.020 29.460 -0.204 0.000 1.421 162 W HN 0.707 nan 8.180 nan 0.000 0.544 163 D N 4.265 124.344 120.400 -0.536 0.000 2.256 163 D HA 0.215 4.957 4.640 0.171 0.000 0.240 163 D C -0.609 175.101 176.300 -0.984 0.000 1.062 163 D CA -0.732 52.980 54.000 -0.480 0.000 0.832 163 D CB 1.997 42.753 40.800 -0.072 0.000 1.135 163 D HN 0.292 nan 8.370 nan 0.000 0.484 164 R N 2.459 122.482 120.500 -0.794 0.000 2.308 164 R HA 0.274 4.716 4.340 0.171 0.000 0.305 164 R C -0.497 175.612 176.300 -0.319 0.000 1.053 164 R CA -0.354 55.347 56.100 -0.666 0.000 0.957 164 R CB 0.686 30.766 30.300 -0.366 0.000 1.022 164 R HN 0.370 nan 8.270 nan 0.000 0.461 165 R N 3.351 123.723 120.500 -0.214 0.000 2.435 165 R HA 0.108 4.551 4.340 0.171 0.000 0.308 165 R C -1.233 175.017 176.300 -0.084 0.000 0.975 165 R CA -0.815 55.147 56.100 -0.230 0.000 0.867 165 R CB 1.480 31.464 30.300 -0.526 0.000 1.171 165 R HN 0.674 nan 8.270 nan 0.000 0.470 166 D N 1.067 121.430 120.400 -0.060 0.000 2.487 166 D HA 0.102 4.844 4.640 0.171 0.000 0.243 166 D C 1.263 177.561 176.300 -0.003 0.000 1.154 166 D CA 2.034 56.027 54.000 -0.012 0.000 0.876 166 D CB 0.613 41.403 40.800 -0.016 0.000 1.161 166 D HN 0.739 nan 8.370 nan 0.000 0.478 167 G N 2.799 111.617 108.800 0.031 0.000 2.189 167 G HA2 -0.329 3.734 3.960 0.171 0.000 0.267 167 G HA3 -0.329 3.734 3.960 0.171 0.000 0.267 167 G C 0.224 175.147 174.900 0.039 0.000 0.975 167 G CA 0.270 45.391 45.100 0.035 0.000 0.644 167 G HN 0.584 nan 8.290 nan 0.000 0.537 168 Q N 0.546 120.371 119.800 0.042 0.000 2.256 168 Q HA 0.565 5.007 4.340 0.171 0.000 0.257 168 Q C -0.167 175.913 176.000 0.134 0.000 0.936 168 Q CA -0.352 55.490 55.803 0.065 0.000 0.903 168 Q CB 1.516 30.244 28.738 -0.016 0.000 1.263 168 Q HN 0.244 nan 8.270 nan 0.000 0.440 169 S N 2.026 117.785 115.700 0.097 0.000 2.548 169 S HA 0.252 4.824 4.470 0.171 0.000 0.277 169 S C -0.577 174.007 174.600 -0.027 0.000 1.315 169 S CA -0.493 57.712 58.200 0.008 0.000 1.050 169 S CB 0.375 63.580 63.200 0.009 0.000 0.918 169 S HN 0.364 nan 8.310 nan 0.000 0.497 170 L N 4.421 125.427 121.223 -0.360 0.000 2.313 170 L HA 0.462 4.904 4.340 0.171 0.000 0.283 170 L C -0.519 176.068 176.870 -0.471 0.000 1.013 170 L CA -0.224 54.283 54.840 -0.555 0.000 0.816 170 L CB 0.973 42.485 42.059 -0.912 0.000 1.236 170 L HN 0.484 nan 8.230 nan 0.000 0.419 171 N N 3.955 122.477 118.700 -0.296 0.000 2.438 171 N HA 0.505 5.348 4.740 0.171 0.000 0.282 171 N C -1.286 174.051 175.510 -0.288 0.000 1.037 171 N CA -0.225 52.686 53.050 -0.232 0.000 0.942 171 N CB 2.163 40.580 38.487 -0.117 0.000 1.136 171 N HN 0.357 nan 8.380 nan 0.000 0.481 172 V N 2.699 122.344 119.914 -0.448 0.000 2.735 172 V HA 0.468 4.691 4.120 0.171 0.000 0.310 172 V C -0.547 175.266 176.094 -0.468 0.000 1.061 172 V CA -0.873 61.120 62.300 -0.511 0.000 0.913 172 V CB 2.189 33.483 31.823 -0.882 0.000 1.005 172 V HN 0.418 nan 8.190 nan 0.000 0.428 173 L N 5.169 126.266 121.223 -0.209 0.000 2.376 173 L HA 0.763 5.205 4.340 0.171 0.000 0.275 173 L C -0.857 176.016 176.870 0.005 0.000 0.987 173 L CA -0.104 54.681 54.840 -0.092 0.000 0.828 173 L CB 1.829 43.862 42.059 -0.043 0.000 1.249 173 L HN 0.460 nan 8.230 nan 0.000 0.409 174 V N 3.760 123.722 119.914 0.081 0.000 2.448 174 V HA 0.768 4.991 4.120 0.171 0.000 0.295 174 V C 0.022 176.226 176.094 0.182 0.000 1.025 174 V CA -0.183 62.234 62.300 0.195 0.000 0.859 174 V CB 1.806 33.834 31.823 0.341 0.000 0.988 174 V HN 0.888 nan 8.190 nan 0.000 0.431 175 T N 1.673 116.287 114.554 0.100 0.000 2.906 175 T HA 0.782 5.235 4.350 0.171 0.000 0.295 175 T C -1.218 173.399 174.700 -0.138 0.000 1.061 175 T CA -0.621 61.450 62.100 -0.047 0.000 1.000 175 T CB 2.138 70.965 68.868 -0.069 0.000 1.103 175 T HN 0.383 nan 8.240 nan 0.000 0.486 176 F N 2.638 122.211 119.950 -0.629 0.000 2.539 176 F HA 0.594 5.227 4.527 0.176 0.000 0.318 176 F C -0.873 174.686 175.800 -0.402 0.000 1.135 176 F CA -1.153 56.483 58.000 -0.607 0.000 0.915 176 F CB 1.800 40.130 39.000 -1.118 0.000 1.176 176 F HN 0.720 nan 8.300 nan 0.000 0.440 177 N N 8.222 126.334 118.700 -0.981 0.000 2.511 177 N HA 0.329 5.172 4.740 0.171 0.000 0.249 177 N C -2.095 172.822 175.510 -0.988 0.000 0.971 177 N CA -2.359 50.261 53.050 -0.716 0.000 0.938 177 N CB 2.183 40.420 38.487 -0.416 0.000 1.131 177 N HN 0.349 nan 8.380 nan 0.000 0.505 178 P HA -0.074 nan 4.420 nan 0.000 0.222 178 P C 0.878 178.030 177.300 -0.248 0.000 1.147 178 P CA 0.858 63.712 63.100 -0.410 0.000 0.790 178 P CB 0.574 32.222 31.700 -0.086 0.000 0.780 179 S N 0.095 115.658 115.700 -0.228 0.000 2.355 179 S HA -0.083 4.490 4.470 0.171 0.000 0.222 179 S C 2.014 176.524 174.600 -0.150 0.000 1.031 179 S CA 2.163 60.276 58.200 -0.144 0.000 0.993 179 S CB -1.109 62.020 63.200 -0.119 0.000 0.859 179 S HN 0.447 nan 8.310 nan 0.000 0.453 180 T N -1.523 112.907 114.554 -0.206 0.000 3.044 180 T HA 0.278 4.731 4.350 0.171 0.000 0.250 180 T C 0.648 175.235 174.700 -0.188 0.000 1.081 180 T CA -0.100 61.897 62.100 -0.172 0.000 1.040 180 T CB -0.136 68.636 68.868 -0.161 0.000 0.962 180 T HN 0.311 nan 8.240 nan 0.000 0.506 181 R N 0.353 120.672 120.500 -0.301 0.000 3.878 181 R HA -0.111 4.331 4.340 0.171 0.000 0.330 181 R C -1.204 175.029 176.300 -0.112 0.000 1.186 181 R CA 0.492 56.465 56.100 -0.211 0.000 0.885 181 R CB -2.409 27.881 30.300 -0.016 0.000 1.377 181 R HN 0.421 nan 8.270 nan 0.000 0.523 182 N N 0.905 119.456 118.700 -0.249 0.000 2.434 182 N HA 0.292 5.134 4.740 0.171 0.000 0.272 182 N C -0.779 174.733 175.510 0.004 0.000 1.040 182 N CA -0.418 52.579 53.050 -0.088 0.000 0.956 182 N CB 1.095 39.520 38.487 -0.103 0.000 1.108 182 N HN 0.087 nan 8.380 nan 0.000 0.481 183 L N 2.866 124.215 121.223 0.210 0.000 2.262 183 L HA 0.452 4.895 4.340 0.171 0.000 0.288 183 L C -0.961 176.019 176.870 0.183 0.000 1.035 183 L CA -0.342 54.673 54.840 0.292 0.000 0.820 183 L CB 0.379 42.667 42.059 0.381 0.000 1.204 183 L HN 0.445 nan 8.230 nan 0.000 0.424 184 D N 4.286 124.756 120.400 0.118 0.000 2.185 184 D HA 0.516 5.258 4.640 0.171 0.000 0.247 184 D C -0.872 175.498 176.300 0.116 0.000 1.027 184 D CA -0.135 53.922 54.000 0.094 0.000 0.861 184 D CB 2.636 43.459 40.800 0.038 0.000 1.202 184 D HN 0.263 nan 8.370 nan 0.000 0.453 185 V N 1.768 121.750 119.914 0.112 0.000 2.531 185 V HA 0.405 4.628 4.120 0.171 0.000 0.301 185 V C -0.220 175.930 176.094 0.094 0.000 1.034 185 V CA -0.759 61.612 62.300 0.119 0.000 0.865 185 V CB 2.155 34.054 31.823 0.126 0.000 0.995 185 V HN 0.287 nan 8.190 nan 0.000 0.424 186 V N 3.663 123.622 119.914 0.075 0.000 2.525 186 V HA 0.888 5.110 4.120 0.171 0.000 0.299 186 V C 0.016 176.142 176.094 0.054 0.000 1.034 186 V CA -0.400 61.939 62.300 0.066 0.000 0.863 186 V CB 1.773 33.615 31.823 0.032 0.000 0.999 186 V HN 1.027 nan 8.190 nan 0.000 0.423 187 A N 3.496 126.383 122.820 0.111 0.000 2.386 187 A HA 1.011 5.433 4.320 0.171 0.000 0.311 187 A C -0.184 177.472 177.584 0.120 0.000 1.068 187 A CA -0.416 51.668 52.037 0.079 0.000 0.743 187 A CB 2.012 21.091 19.000 0.132 0.000 1.258 187 A HN 0.991 nan 8.150 nan 0.000 0.429 188 T N -1.051 113.497 114.554 -0.010 0.000 2.916 188 T HA 0.693 5.146 4.350 0.171 0.000 0.305 188 T C -0.855 173.803 174.700 -0.071 0.000 1.119 188 T CA -0.460 61.647 62.100 0.013 0.000 1.008 188 T CB 0.802 69.680 68.868 0.016 0.000 1.129 188 T HN 0.451 nan 8.240 nan 0.000 0.480 189 Y N 0.745 121.129 120.300 0.141 0.000 2.458 189 Y HA 0.410 5.063 4.550 0.172 0.000 0.322 189 Y C 2.273 178.199 175.900 0.044 0.000 1.259 189 Y CA -0.408 57.749 58.100 0.094 0.000 1.302 189 Y CB 1.683 40.219 38.460 0.126 0.000 1.314 189 Y HN 0.909 nan 8.280 nan 0.000 0.509 190 S N -0.949 114.886 115.700 0.225 0.000 2.500 190 S HA -0.181 4.392 4.470 0.171 0.000 0.239 190 S C 0.860 175.512 174.600 0.087 0.000 0.989 190 S CA 1.398 59.666 58.200 0.114 0.000 0.951 190 S CB -0.390 62.861 63.200 0.084 0.000 0.759 190 S HN 0.808 nan 8.310 nan 0.000 0.523 191 D N 0.020 120.482 120.400 0.103 0.000 2.328 191 D HA 0.253 4.995 4.640 0.171 0.000 0.221 191 D C 1.379 177.712 176.300 0.056 0.000 1.072 191 D CA 0.531 54.566 54.000 0.060 0.000 0.850 191 D CB -0.479 40.344 40.800 0.038 0.000 0.922 191 D HN 0.562 nan 8.370 nan 0.000 0.516 192 G N -0.165 108.679 108.800 0.073 0.000 2.175 192 G HA2 -0.263 3.799 3.960 0.171 0.000 0.244 192 G HA3 -0.263 3.799 3.960 0.171 0.000 0.244 192 G C 0.419 175.339 174.900 0.033 0.000 0.982 192 G CA 0.203 45.328 45.100 0.043 0.000 0.641 192 G HN 0.425 nan 8.290 nan 0.000 0.527 193 T N 1.622 116.221 114.554 0.074 0.000 2.867 193 T HA 0.416 4.869 4.350 0.171 0.000 0.297 193 T C 0.475 175.131 174.700 -0.073 0.000 0.989 193 T CA 0.519 62.624 62.100 0.009 0.000 1.159 193 T CB 1.140 70.090 68.868 0.136 0.000 0.928 193 T HN 0.550 nan 8.240 nan 0.000 0.538 194 R N 2.278 122.624 120.500 -0.258 0.000 2.740 194 R HA 0.515 4.958 4.340 0.171 0.000 0.282 194 R C -1.641 174.390 176.300 -0.447 0.000 0.969 194 R CA -0.739 55.229 56.100 -0.221 0.000 0.918 194 R CB 1.141 31.388 30.300 -0.089 0.000 1.175 194 R HN 0.607 nan 8.270 nan 0.000 0.464 195 Y N 0.984 121.341 120.300 0.094 0.000 2.442 195 Y HA 0.392 5.046 4.550 0.174 0.000 0.344 195 Y C -0.488 175.453 175.900 0.068 0.000 0.976 195 Y CA -0.804 57.361 58.100 0.109 0.000 1.040 195 Y CB 2.452 41.013 38.460 0.168 0.000 1.228 195 Y HN 0.453 nan 8.280 nan 0.000 0.451 196 E N 1.813 122.127 120.200 0.191 0.000 2.314 196 E HA 0.717 5.169 4.350 0.171 0.000 0.272 196 E C -1.707 174.962 176.600 0.116 0.000 0.884 196 E CA -1.078 55.397 56.400 0.125 0.000 0.753 196 E CB 3.477 33.224 29.700 0.077 0.000 1.213 196 E HN 0.349 nan 8.360 nan 0.000 0.432 197 V N 1.324 121.299 119.914 0.101 0.000 2.891 197 V HA 0.650 4.873 4.120 0.171 0.000 0.304 197 V C -1.637 174.521 176.094 0.107 0.000 1.171 197 V CA -0.246 62.113 62.300 0.099 0.000 0.943 197 V CB 2.217 34.092 31.823 0.085 0.000 1.037 197 V HN 0.662 nan 8.190 nan 0.000 0.427 198 S N 5.091 120.864 115.700 0.122 0.000 2.569 198 S HA 0.854 5.427 4.470 0.171 0.000 0.280 198 S C -1.873 172.863 174.600 0.227 0.000 1.111 198 S CA -0.407 57.880 58.200 0.144 0.000 0.887 198 S CB 1.860 65.114 63.200 0.089 0.000 1.095 198 S HN 1.171 nan 8.310 nan 0.000 0.476 199 Y N 1.468 121.809 120.300 0.068 0.000 2.482 199 Y HA 0.440 5.093 4.550 0.172 0.000 0.334 199 Y C -0.945 175.004 175.900 0.082 0.000 1.091 199 Y CA -0.542 57.599 58.100 0.068 0.000 1.027 199 Y CB 1.493 39.998 38.460 0.075 0.000 1.306 199 Y HN 0.760 nan 8.280 nan 0.000 0.446 200 E N 5.052 124.947 120.200 -0.509 0.000 2.167 200 E HA 0.527 4.980 4.350 0.171 0.000 0.284 200 E C -1.901 174.424 176.600 -0.458 0.000 1.016 200 E CA -0.464 55.728 56.400 -0.348 0.000 0.817 200 E CB 1.425 30.957 29.700 -0.280 0.000 1.080 200 E HN 0.505 nan 8.360 nan 0.000 0.397 201 V N 4.327 124.208 119.914 -0.054 0.000 2.851 201 V HA 0.188 4.410 4.120 0.171 0.000 0.307 201 V C -1.641 174.528 176.094 0.126 0.000 1.129 201 V CA -0.849 61.478 62.300 0.045 0.000 0.932 201 V CB 2.235 34.193 31.823 0.225 0.000 1.024 201 V HN 0.793 nan 8.190 nan 0.000 0.426 202 D N 4.413 124.837 120.400 0.041 0.000 2.411 202 D HA 0.250 4.993 4.640 0.171 0.000 0.225 202 D C 1.167 177.421 176.300 -0.077 0.000 1.156 202 D CA 0.325 54.331 54.000 0.010 0.000 0.874 202 D CB 1.613 42.384 40.800 -0.048 0.000 1.034 202 D HN 0.564 nan 8.370 nan 0.000 0.502 203 V N 2.754 122.591 119.914 -0.129 0.000 2.720 203 V HA -0.201 4.022 4.120 0.171 0.000 0.256 203 V C 1.975 177.881 176.094 -0.313 0.000 1.082 203 V CA 1.163 63.335 62.300 -0.213 0.000 1.101 203 V CB -0.681 30.950 31.823 -0.319 0.000 0.693 203 V HN 0.424 nan 8.190 nan 0.000 0.479 204 R N 1.896 122.064 120.500 -0.553 0.000 2.152 204 R HA -0.059 4.383 4.340 0.171 0.000 0.232 204 R C 2.413 178.349 176.300 -0.608 0.000 1.117 204 R CA 1.570 56.984 56.100 -1.143 0.000 0.981 204 R CB -0.465 29.087 30.300 -1.246 0.000 0.870 204 R HN 0.809 nan 8.270 nan 0.000 0.451 205 S N -0.987 114.534 115.700 -0.298 0.000 2.575 205 S HA 0.088 4.660 4.470 0.171 0.000 0.215 205 S C 1.576 176.149 174.600 -0.045 0.000 0.966 205 S CA -0.111 58.008 58.200 -0.135 0.000 0.911 205 S CB 0.599 63.744 63.200 -0.092 0.000 0.780 205 S HN 0.014 nan 8.310 nan 0.000 0.514 206 V N 0.477 120.368 119.914 -0.040 0.000 3.013 206 V HA 0.439 4.662 4.120 0.171 0.000 0.238 206 V C 0.483 176.614 176.094 0.061 0.000 1.161 206 V CA 0.383 62.693 62.300 0.017 0.000 1.170 206 V CB -0.082 31.751 31.823 0.015 0.000 0.917 206 V HN 0.380 nan 8.190 nan 0.000 0.478 207 L N 1.559 122.841 121.223 0.097 0.000 2.323 207 L HA 0.523 4.966 4.340 0.171 0.000 0.265 207 L C -2.484 174.630 176.870 0.407 0.000 1.012 207 L CA -1.932 53.018 54.840 0.184 0.000 0.820 207 L CB 2.388 44.532 42.059 0.141 0.000 1.334 207 L HN 0.016 nan 8.230 nan 0.000 0.427 208 P HA 0.091 nan 4.420 nan 0.000 0.274 208 P C -0.215 177.168 177.300 0.139 0.000 1.256 208 P CA -0.259 63.002 63.100 0.269 0.000 0.795 208 P CB 0.875 32.657 31.700 0.138 0.000 1.038 209 E N -0.294 119.692 120.200 -0.356 0.000 2.118 209 E HA -0.147 4.305 4.350 0.171 0.000 0.195 209 E C -0.077 176.303 176.600 -0.368 0.000 0.992 209 E CA 1.476 57.375 56.400 -0.835 0.000 0.804 209 E CB -0.122 29.111 29.700 -0.778 0.000 0.741 209 E HN 0.478 nan 8.360 nan 0.000 0.458 210 W N 0.637 121.864 121.300 -0.122 0.000 2.529 210 W HA 0.397 5.155 4.660 0.162 0.000 0.321 210 W C -0.262 176.234 176.519 -0.038 0.000 1.047 210 W CA -0.752 56.554 57.345 -0.066 0.000 1.216 210 W CB 1.312 30.689 29.460 -0.138 0.000 1.357 210 W HN -0.236 nan 8.180 nan 0.000 0.489 211 V N 0.153 120.175 119.914 0.180 0.000 3.182 211 V HA 0.703 4.926 4.120 0.171 0.000 0.308 211 V C -0.710 175.399 176.094 0.024 0.000 1.240 211 V CA -1.825 60.514 62.300 0.066 0.000 1.063 211 V CB 2.190 34.011 31.823 -0.003 0.000 1.076 211 V HN 0.569 nan 8.190 nan 0.000 0.446 212 R N 0.071 120.525 120.500 -0.077 0.000 2.803 212 R HA 0.877 5.319 4.340 0.171 0.000 0.276 212 R C -1.209 174.905 176.300 -0.310 0.000 0.978 212 R CA -0.577 55.446 56.100 -0.127 0.000 0.939 212 R CB 2.309 32.536 30.300 -0.120 0.000 1.179 212 R HN 1.019 nan 8.270 nan 0.000 0.472 213 V N -1.432 118.295 119.914 -0.311 0.000 2.864 213 V HA 1.019 5.241 4.120 0.171 0.000 0.314 213 V C -0.021 175.809 176.094 -0.440 0.000 1.073 213 V CA -0.349 61.645 62.300 -0.509 0.000 0.956 213 V CB 1.691 33.287 31.823 -0.380 0.000 1.023 213 V HN 0.965 nan 8.190 nan 0.000 0.435 214 G N 1.605 109.850 108.800 -0.925 0.000 2.435 214 G HA2 0.636 4.699 3.960 0.171 0.000 0.296 214 G HA3 0.636 4.699 3.960 0.171 0.000 0.296 214 G C -2.072 172.223 174.900 -1.008 0.000 1.240 214 G CA -0.619 44.027 45.100 -0.757 0.000 0.872 214 G HN 0.735 nan 8.290 nan 0.000 0.480 215 F N -0.166 119.624 119.950 -0.267 0.000 2.603 215 F HA 0.852 5.445 4.527 0.109 0.000 0.317 215 F C 0.399 176.246 175.800 0.077 0.000 1.066 215 F CA -0.758 57.188 58.000 -0.091 0.000 0.941 215 F CB 2.624 41.411 39.000 -0.354 0.000 1.291 215 F HN 0.547 nan 8.300 nan 0.000 0.472 216 S N 0.821 116.593 115.700 0.120 0.000 2.546 216 S HA 0.945 5.517 4.470 0.171 0.000 0.274 216 S C -1.496 173.017 174.600 -0.145 0.000 1.121 216 S CA -0.249 57.891 58.200 -0.099 0.000 0.887 216 S CB 1.563 64.516 63.200 -0.411 0.000 1.094 216 S HN 1.129 nan 8.310 nan 0.000 0.474 217 A N 1.608 124.303 122.820 -0.208 0.000 2.606 217 A HA 0.996 5.419 4.320 0.171 0.000 0.293 217 A C -0.948 176.434 177.584 -0.338 0.000 1.082 217 A CA -0.171 51.643 52.037 -0.373 0.000 0.685 217 A CB 1.167 19.834 19.000 -0.555 0.000 1.284 217 A HN 1.793 nan 8.150 nan 0.000 0.408 218 A N -0.024 122.565 122.820 -0.385 0.000 2.610 218 A HA 0.898 5.321 4.320 0.171 0.000 0.291 218 A C -0.727 176.820 177.584 -0.062 0.000 1.086 218 A CA -0.264 51.670 52.037 -0.172 0.000 0.677 218 A CB 1.365 20.311 19.000 -0.089 0.000 1.278 218 A HN 1.557 nan 8.150 nan 0.000 0.414 219 S N -0.578 115.139 115.700 0.028 0.000 2.619 219 S HA 0.666 5.238 4.470 0.171 0.000 0.280 219 S C 0.513 175.135 174.600 0.037 0.000 1.150 219 S CA -0.009 58.247 58.200 0.094 0.000 0.978 219 S CB 1.722 65.043 63.200 0.203 0.000 1.041 219 S HN 1.446 nan 8.310 nan 0.000 0.485 220 G N 1.299 110.089 108.800 -0.017 0.000 3.380 220 G HA2 0.214 4.277 3.960 0.171 0.000 0.188 220 G HA3 0.214 4.277 3.960 0.171 0.000 0.188 220 G C 0.655 175.546 174.900 -0.015 0.000 1.892 220 G CA -0.045 45.037 45.100 -0.031 0.000 0.912 220 G HN 0.583 nan 8.290 nan 0.000 0.609 221 E N 0.341 120.497 120.200 -0.074 0.000 2.072 221 E HA -0.010 4.442 4.350 0.171 0.000 0.191 221 E C 0.832 177.426 176.600 -0.010 0.000 0.985 221 E CA 0.771 57.152 56.400 -0.031 0.000 0.801 221 E CB -0.021 29.639 29.700 -0.066 0.000 0.750 221 E HN 0.247 nan 8.360 nan 0.000 0.452 222 Q N -0.212 119.468 119.800 -0.200 0.000 2.214 222 Q HA 0.361 4.804 4.340 0.171 0.000 0.251 222 Q C -0.715 175.200 176.000 -0.141 0.000 0.936 222 Q CA -0.407 55.214 55.803 -0.304 0.000 0.894 222 Q CB 1.011 29.480 28.738 -0.450 0.000 1.252 222 Q HN 0.063 nan 8.270 nan 0.000 0.448 223 Y N -2.098 118.170 120.300 -0.054 0.000 2.644 223 Y HA 0.747 5.398 4.550 0.168 0.000 0.338 223 Y C -0.981 174.918 175.900 -0.003 0.000 1.119 223 Y CA -1.300 56.797 58.100 -0.004 0.000 1.060 223 Y CB 1.421 39.882 38.460 0.001 0.000 1.294 223 Y HN 0.597 nan 8.280 nan 0.000 0.472 224 Q N -0.706 119.203 119.800 0.182 0.000 2.721 224 Q HA 0.463 4.906 4.340 0.171 0.000 0.282 224 Q C -1.630 174.321 176.000 -0.082 0.000 0.932 224 Q CA -0.981 54.831 55.803 0.015 0.000 0.816 224 Q CB 1.822 30.493 28.738 -0.112 0.000 1.506 224 Q HN 0.898 nan 8.270 nan 0.000 0.399 225 T N -0.901 113.610 114.554 -0.073 0.000 2.904 225 T HA 0.473 4.926 4.350 0.171 0.000 0.290 225 T C -0.615 173.961 174.700 -0.208 0.000 1.018 225 T CA -0.218 61.862 62.100 -0.034 0.000 1.075 225 T CB 0.368 69.253 68.868 0.029 0.000 0.986 225 T HN 0.618 nan 8.240 nan 0.000 0.523 226 H N 0.233 119.348 119.070 0.076 0.000 2.866 226 H HA 0.412 5.078 4.556 0.184 0.000 0.287 226 H C -0.495 174.853 175.328 0.033 0.000 1.106 226 H CA -0.558 55.529 56.048 0.064 0.000 1.396 226 H CB 0.812 30.579 29.762 0.008 0.000 1.469 226 H HN 0.660 nan 8.280 nan 0.000 0.500 227 T N 3.687 118.335 114.554 0.157 0.000 2.743 227 T HA 0.201 4.654 4.350 0.171 0.000 0.292 227 T C -0.098 174.665 174.700 0.105 0.000 0.972 227 T CA -0.651 61.511 62.100 0.103 0.000 0.967 227 T CB 0.695 69.627 68.868 0.107 0.000 0.926 227 T HN 0.208 nan 8.240 nan 0.000 0.459 228 L N 3.964 125.165 121.223 -0.037 0.000 2.278 228 L HA 0.371 4.813 4.340 0.171 0.000 0.287 228 L C 0.967 177.885 176.870 0.080 0.000 1.072 228 L CA 0.304 55.081 54.840 -0.105 0.000 0.819 228 L CB 0.435 42.194 42.059 -0.500 0.000 1.176 228 L HN 0.637 nan 8.230 nan 0.000 0.435 229 E N 1.858 122.189 120.200 0.218 0.000 2.216 229 E HA 0.131 4.584 4.350 0.171 0.000 0.192 229 E C -0.156 176.679 176.600 0.392 0.000 0.973 229 E CA 0.617 57.192 56.400 0.292 0.000 0.851 229 E CB 0.344 30.157 29.700 0.190 0.000 0.804 229 E HN 0.736 nan 8.360 nan 0.000 0.477 230 S N -0.844 115.104 115.700 0.413 0.000 2.588 230 S HA 0.540 5.112 4.470 0.171 0.000 0.269 230 S C -2.084 172.842 174.600 0.544 0.000 1.157 230 S CA -1.083 57.326 58.200 0.349 0.000 0.824 230 S CB 1.750 65.079 63.200 0.215 0.000 1.126 230 S HN 0.215 nan 8.310 nan 0.000 0.464 231 W N 1.828 123.297 121.300 0.282 0.000 3.953 231 W HA 0.632 5.411 4.660 0.198 0.000 0.286 231 W C -1.673 175.091 176.519 0.408 0.000 1.256 231 W CA -0.138 57.460 57.345 0.421 0.000 1.244 231 W CB 1.246 31.025 29.460 0.532 0.000 1.262 231 W HN 1.332 nan 8.180 nan 0.000 0.522 232 S N 4.856 120.735 115.700 0.298 0.000 2.536 232 S HA 0.882 5.455 4.470 0.171 0.000 0.287 232 S C -1.641 172.823 174.600 -0.226 0.000 1.101 232 S CA -0.609 57.539 58.200 -0.087 0.000 0.950 232 S CB 2.484 65.674 63.200 -0.016 0.000 1.056 232 S HN 0.720 nan 8.310 nan 0.000 0.481 233 F N 1.202 120.637 119.950 -0.858 0.000 2.591 233 F HA 0.734 5.378 4.527 0.194 0.000 0.309 233 F C -0.755 174.648 175.800 -0.662 0.000 1.098 233 F CA -0.015 57.526 58.000 -0.765 0.000 0.937 233 F CB 2.275 40.564 39.000 -1.184 0.000 1.250 233 F HN 0.855 nan 8.300 nan 0.000 0.447 234 T N 3.545 117.513 114.554 -0.976 0.000 2.952 234 T HA 0.633 5.086 4.350 0.171 0.000 0.305 234 T C -1.845 172.465 174.700 -0.650 0.000 1.064 234 T CA -0.396 61.351 62.100 -0.589 0.000 1.008 234 T CB 1.390 70.069 68.868 -0.315 0.000 1.078 234 T HN 0.807 nan 8.240 nan 0.000 0.459 235 S N 2.314 117.854 115.700 -0.267 0.000 2.540 235 S HA 0.816 5.389 4.470 0.171 0.000 0.275 235 S C -1.451 173.156 174.600 0.010 0.000 1.123 235 S CA -0.357 57.809 58.200 -0.057 0.000 0.907 235 S CB 1.832 65.123 63.200 0.151 0.000 1.081 235 S HN 0.839 nan 8.310 nan 0.000 0.476 236 T N 4.051 118.618 114.554 0.022 0.000 3.172 236 T HA 0.370 4.822 4.350 0.171 0.000 0.320 236 T C -0.883 173.804 174.700 -0.022 0.000 1.085 236 T CA -0.562 61.534 62.100 -0.006 0.000 1.052 236 T CB 0.876 69.728 68.868 -0.027 0.000 1.107 236 T HN 0.597 nan 8.240 nan 0.000 0.458 237 L N 3.823 125.005 121.223 -0.069 0.000 2.410 237 L HA 0.479 4.922 4.340 0.171 0.000 0.273 237 L C -0.440 176.329 176.870 -0.167 0.000 1.152 237 L CA -0.168 54.593 54.840 -0.132 0.000 0.855 237 L CB 0.279 42.203 42.059 -0.224 0.000 1.129 237 L HN 0.416 nan 8.230 nan 0.000 0.463 238 L N 2.913 124.044 121.223 -0.154 0.000 2.371 238 L HA 0.436 4.878 4.340 0.171 0.000 0.262 238 L C -0.967 175.801 176.870 -0.170 0.000 1.006 238 L CA -0.965 53.778 54.840 -0.161 0.000 0.818 238 L CB 1.977 43.999 42.059 -0.061 0.000 1.354 238 L HN 0.272 nan 8.230 nan 0.000 0.415 239 Y N 0.297 120.594 120.300 -0.005 0.000 2.377 239 Y HA 0.168 4.822 4.550 0.173 0.000 0.330 239 Y C 0.601 176.496 175.900 -0.008 0.000 1.108 239 Y CA -0.010 58.089 58.100 -0.001 0.000 1.308 239 Y CB 0.853 39.311 38.460 -0.002 0.000 1.216 239 Y HN 0.344 nan 8.280 nan 0.000 0.518 240 T N 3.983 118.634 114.554 0.161 0.000 2.801 240 T HA 0.771 5.223 4.350 0.171 0.000 0.306 240 T C -0.295 174.443 174.700 0.065 0.000 1.020 240 T CA -0.480 61.666 62.100 0.076 0.000 0.948 240 T CB 0.107 69.003 68.868 0.046 0.000 0.962 240 T HN 0.785 nan 8.240 nan 0.000 0.465 241 A N 0.000 122.844 122.820 0.040 0.000 2.254 241 A HA 0.000 4.423 4.320 0.171 0.000 0.244 241 A CA 0.000 52.047 52.037 0.017 0.000 0.836 241 A CB 0.000 19.007 19.000 0.012 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486