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 2gnt_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APGTAQNTSA NQVIAVEFDT FYAQDSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYT 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 0.000 176.341 176.300 0.068 0.000 2.045 2 D CA 0.000 54.051 54.000 0.084 0.000 0.868 2 D CB 0.000 40.834 40.800 0.057 0.000 0.688 3 S N 0.367 116.118 115.700 0.085 0.000 2.536 3 S HA 0.806 5.270 4.470 -0.009 0.000 0.287 3 S C -1.192 173.472 174.600 0.106 0.000 1.101 3 S CA -0.780 57.465 58.200 0.075 0.000 0.950 3 S CB 2.874 66.099 63.200 0.042 0.000 1.056 3 S HN 0.117 nan 8.310 nan 0.000 0.481 4 L N 1.156 122.448 121.223 0.115 0.000 2.472 4 L HA 0.889 5.223 4.340 -0.009 0.000 0.260 4 L C -0.961 175.962 176.870 0.089 0.000 0.963 4 L CA 0.165 55.099 54.840 0.157 0.000 0.829 4 L CB 2.109 44.326 42.059 0.264 0.000 1.348 4 L HN 1.012 nan 8.230 nan 0.000 0.408 5 S N 3.267 119.002 115.700 0.058 0.000 2.533 5 S HA 0.911 5.376 4.470 -0.009 0.000 0.271 5 S C -1.635 172.927 174.600 -0.064 0.000 1.143 5 S CA -0.389 57.751 58.200 -0.100 0.000 0.891 5 S CB 0.948 64.086 63.200 -0.104 0.000 1.105 5 S HN 0.833 nan 8.310 nan 0.000 0.468 6 F N 0.286 120.109 119.950 -0.212 0.000 2.678 6 F HA 0.878 5.399 4.527 -0.010 0.000 0.308 6 F C -0.389 175.187 175.800 -0.373 0.000 1.118 6 F CA -0.679 57.101 58.000 -0.366 0.000 0.959 6 F CB 1.016 39.623 39.000 -0.655 0.000 1.305 6 F HN 0.756 nan 8.300 nan 0.000 0.443 7 G N 1.366 110.084 108.800 -0.136 0.000 2.732 7 G HA2 0.607 4.562 3.960 -0.009 0.000 0.295 7 G HA3 0.607 4.562 3.960 -0.009 0.000 0.295 7 G C -2.389 172.387 174.900 -0.206 0.000 1.456 7 G CA -0.704 44.328 45.100 -0.113 0.000 1.050 7 G HN 0.519 nan 8.290 nan 0.000 0.525 8 F N 2.917 122.833 119.950 -0.057 0.000 2.307 8 F HA 0.359 4.881 4.527 -0.008 0.000 0.369 8 F C -1.616 174.042 175.800 -0.237 0.000 1.076 8 F CA -2.155 55.701 58.000 -0.240 0.000 1.149 8 F CB 2.676 41.307 39.000 -0.614 0.000 1.410 8 F HN 0.297 nan 8.300 nan 0.000 0.481 9 P HA -0.059 nan 4.420 nan 0.000 0.218 9 P C 0.300 177.598 177.300 -0.003 0.000 1.149 9 P CA 1.298 64.407 63.100 0.015 0.000 0.817 9 P CB 0.256 31.963 31.700 0.011 0.000 0.785 10 T N -5.233 109.284 114.554 -0.062 0.000 2.754 10 T HA 0.545 4.890 4.350 -0.009 0.000 0.296 10 T C -1.264 173.343 174.700 -0.156 0.000 1.205 10 T CA -0.704 61.382 62.100 -0.025 0.000 1.009 10 T CB 0.876 69.788 68.868 0.074 0.000 1.368 10 T HN -0.308 nan 8.240 nan 0.000 0.509 11 F N 1.458 121.521 119.950 0.188 0.000 2.564 11 F HA 0.486 5.007 4.527 -0.010 0.000 0.361 11 F C -2.591 173.305 175.800 0.160 0.000 1.161 11 F CA -2.088 56.028 58.000 0.194 0.000 1.198 11 F CB 1.280 40.352 39.000 0.119 0.000 1.424 11 F HN 0.297 nan 8.300 nan 0.000 0.517 12 P HA 0.037 nan 4.420 nan 0.000 0.270 12 P C 0.832 178.260 177.300 0.213 0.000 1.223 12 P CA 0.150 63.373 63.100 0.206 0.000 0.785 12 P CB 0.836 32.633 31.700 0.161 0.000 0.923 13 S N -0.653 115.133 115.700 0.144 0.000 2.447 13 S HA -0.129 4.335 4.470 -0.009 0.000 0.233 13 S C 0.893 175.564 174.600 0.119 0.000 1.006 13 S CA 0.848 59.115 58.200 0.111 0.000 0.957 13 S CB -0.690 62.546 63.200 0.060 0.000 0.773 13 S HN 0.445 nan 8.310 nan 0.000 0.507 14 D N 2.448 122.925 120.400 0.127 0.000 2.517 14 D HA 0.197 4.832 4.640 -0.009 0.000 0.220 14 D C -0.489 175.912 176.300 0.169 0.000 1.158 14 D CA -0.075 53.997 54.000 0.120 0.000 0.992 14 D CB -0.055 40.800 40.800 0.092 0.000 1.058 14 D HN 0.215 nan 8.370 nan 0.000 0.516 15 Q N 2.115 122.041 119.800 0.210 0.000 2.245 15 Q HA 0.302 4.636 4.340 -0.009 0.000 0.256 15 Q C 0.572 176.691 176.000 0.198 0.000 0.942 15 Q CA -0.539 55.425 55.803 0.268 0.000 0.896 15 Q CB 2.241 31.218 28.738 0.398 0.000 1.272 15 Q HN 0.263 nan 8.270 nan 0.000 0.442 16 K N 0.727 121.218 120.400 0.152 0.000 2.474 16 K HA 0.198 4.513 4.320 -0.009 0.000 0.202 16 K C 0.213 176.813 176.600 -0.000 0.000 1.248 16 K CA 0.200 56.530 56.287 0.072 0.000 0.946 16 K CB 0.816 33.342 32.500 0.044 0.000 1.102 16 K HN 0.388 nan 8.250 nan 0.000 0.541 17 N N 0.995 119.687 118.700 -0.013 0.000 2.273 17 N HA 0.184 4.918 4.740 -0.009 0.000 0.231 17 N C -0.348 174.993 175.510 -0.281 0.000 1.134 17 N CA 0.085 52.998 53.050 -0.227 0.000 0.856 17 N CB 1.041 39.298 38.487 -0.384 0.000 1.068 17 N HN 0.062 nan 8.380 nan 0.000 0.510 18 L N 0.993 122.120 121.223 -0.161 0.000 2.346 18 L HA 0.558 4.893 4.340 -0.009 0.000 0.276 18 L C -0.120 176.472 176.870 -0.462 0.000 1.006 18 L CA -0.687 53.955 54.840 -0.331 0.000 0.817 18 L CB 2.275 44.041 42.059 -0.487 0.000 1.272 18 L HN -0.174 nan 8.230 nan 0.000 0.421 19 I N 2.790 123.109 120.570 -0.418 0.000 2.312 19 I HA 0.269 4.434 4.170 -0.009 0.000 0.290 19 I C -0.758 175.142 176.117 -0.361 0.000 1.008 19 I CA -0.227 60.906 61.300 -0.279 0.000 1.226 19 I CB 0.786 38.692 38.000 -0.157 0.000 1.371 19 I HN 0.315 nan 8.210 nan 0.000 0.468 20 F N 5.054 124.989 119.950 -0.024 0.000 2.408 20 F HA 0.452 4.974 4.527 -0.009 0.000 0.344 20 F C 0.401 176.184 175.800 -0.028 0.000 1.112 20 F CA -0.359 57.623 58.000 -0.030 0.000 1.096 20 F CB 1.066 40.045 39.000 -0.035 0.000 1.129 20 F HN 0.379 nan 8.300 nan 0.000 0.486 21 Q N 1.486 121.368 119.800 0.136 0.000 2.394 21 Q HA 0.620 4.955 4.340 -0.009 0.000 0.273 21 Q C 0.405 176.433 176.000 0.046 0.000 1.089 21 Q CA -0.605 55.236 55.803 0.065 0.000 0.812 21 Q CB 2.592 31.345 28.738 0.025 0.000 1.353 21 Q HN 0.896 nan 8.270 nan 0.000 0.438 22 G N 2.147 110.958 108.800 0.018 0.000 2.556 22 G HA2 -0.293 3.661 3.960 -0.009 0.000 0.283 22 G HA3 -0.293 3.661 3.960 -0.009 0.000 0.283 22 G C -0.146 174.754 174.900 -0.000 0.000 1.177 22 G CA 0.291 45.390 45.100 -0.002 0.000 0.978 22 G HN 0.747 nan 8.290 nan 0.000 0.554 23 D N 1.984 122.378 120.400 -0.010 0.000 2.328 23 D HA 0.430 5.064 4.640 -0.009 0.000 0.221 23 D C 1.364 177.655 176.300 -0.016 0.000 1.072 23 D CA 0.801 54.790 54.000 -0.019 0.000 0.850 23 D CB 0.025 40.811 40.800 -0.024 0.000 0.922 23 D HN 0.843 nan 8.370 nan 0.000 0.516 24 A N 1.560 124.393 122.820 0.021 0.000 2.511 24 A HA 0.307 4.621 4.320 -0.009 0.000 0.242 24 A C 0.467 178.037 177.584 -0.024 0.000 1.069 24 A CA 0.188 52.256 52.037 0.051 0.000 0.763 24 A CB 0.191 19.282 19.000 0.152 0.000 1.001 24 A HN 0.238 nan 8.150 nan 0.000 0.498 25 Q N 1.385 121.131 119.800 -0.089 0.000 2.522 25 Q HA 0.579 4.914 4.340 -0.009 0.000 0.285 25 Q C -1.500 174.403 176.000 -0.162 0.000 0.982 25 Q CA -1.048 54.587 55.803 -0.279 0.000 0.805 25 Q CB 0.834 29.426 28.738 -0.242 0.000 1.457 25 Q HN 0.422 nan 8.270 nan 0.000 0.394 26 I N 1.553 122.006 120.570 -0.194 0.000 2.428 26 I HA 0.435 4.599 4.170 -0.009 0.000 0.289 26 I C -0.309 175.787 176.117 -0.035 0.000 1.019 26 I CA 0.131 61.400 61.300 -0.052 0.000 1.351 26 I CB 0.780 38.794 38.000 0.022 0.000 1.412 26 I HN 0.722 nan 8.210 nan 0.000 0.513 27 K N 5.874 126.277 120.400 0.006 0.000 2.589 27 K HA 0.226 4.541 4.320 -0.009 0.000 0.253 27 K C -0.703 175.923 176.600 0.043 0.000 0.974 27 K CA -0.458 55.836 56.287 0.013 0.000 0.835 27 K CB 0.887 33.384 32.500 -0.005 0.000 1.272 27 K HN 0.606 nan 8.250 nan 0.000 0.444 28 N N 3.074 121.804 118.700 0.050 0.000 2.758 28 N HA -0.195 4.540 4.740 -0.009 0.000 0.248 28 N C -0.960 174.607 175.510 0.094 0.000 1.076 28 N CA 1.309 54.397 53.050 0.063 0.000 0.696 28 N CB -1.189 37.330 38.487 0.054 0.000 0.979 28 N HN 0.944 nan 8.380 nan 0.000 0.550 29 N N -2.624 116.147 118.700 0.119 0.000 2.741 29 N HA -0.214 4.521 4.740 -0.009 0.000 0.251 29 N C -0.247 175.412 175.510 0.248 0.000 1.112 29 N CA 1.533 54.688 53.050 0.176 0.000 0.750 29 N CB -0.885 37.687 38.487 0.141 0.000 1.119 29 N HN 0.822 nan 8.380 nan 0.000 0.561 30 A N -1.416 121.525 122.820 0.201 0.000 2.566 30 A HA 0.784 5.098 4.320 -0.009 0.000 0.292 30 A C -0.615 176.980 177.584 0.018 0.000 1.112 30 A CA -0.549 51.603 52.037 0.192 0.000 0.707 30 A CB 1.595 20.676 19.000 0.136 0.000 1.302 30 A HN 0.046 nan 8.150 nan 0.000 0.409 31 V N 2.369 122.169 119.914 -0.190 0.000 2.364 31 V HA 0.297 4.412 4.120 -0.009 0.000 0.272 31 V C -0.552 175.461 176.094 -0.136 0.000 1.036 31 V CA -0.459 61.677 62.300 -0.274 0.000 0.880 31 V CB 1.190 32.647 31.823 -0.610 0.000 0.991 31 V HN 0.766 nan 8.190 nan 0.000 0.460 32 Q N 4.963 124.724 119.800 -0.065 0.000 2.406 32 Q HA 0.377 4.712 4.340 -0.009 0.000 0.242 32 Q C 0.834 176.825 176.000 -0.016 0.000 1.036 32 Q CA -0.148 55.644 55.803 -0.019 0.000 0.904 32 Q CB 1.559 30.294 28.738 -0.005 0.000 1.244 32 Q HN 0.694 nan 8.270 nan 0.000 0.478 33 L N 0.856 122.072 121.223 -0.010 0.000 2.093 33 L HA -0.096 4.239 4.340 -0.009 0.000 0.208 33 L C 1.116 177.985 176.870 -0.003 0.000 1.085 33 L CA 1.143 55.971 54.840 -0.019 0.000 0.755 33 L CB -0.185 41.843 42.059 -0.052 0.000 0.904 33 L HN 0.470 nan 8.230 nan 0.000 0.435 34 T N -2.523 112.061 114.554 0.051 0.000 2.895 34 T HA 0.275 4.620 4.350 -0.009 0.000 0.283 34 T C -0.236 174.490 174.700 0.044 0.000 1.014 34 T CA -0.920 61.214 62.100 0.056 0.000 1.037 34 T CB 2.313 71.273 68.868 0.154 0.000 1.006 34 T HN -0.036 nan 8.240 nan 0.000 0.468 35 K N 1.354 121.762 120.400 0.013 0.000 2.469 35 K HA 0.259 4.573 4.320 -0.009 0.000 0.274 35 K C -0.013 176.584 176.600 -0.005 0.000 0.983 35 K CA 0.048 56.331 56.287 -0.008 0.000 0.974 35 K CB 0.080 32.564 32.500 -0.027 0.000 0.913 35 K HN 0.950 nan 8.250 nan 0.000 0.493 36 T N 0.247 114.792 114.554 -0.014 0.000 2.896 36 T HA 0.296 4.641 4.350 -0.009 0.000 0.297 36 T C -0.631 174.053 174.700 -0.027 0.000 1.108 36 T CA -1.073 61.019 62.100 -0.014 0.000 1.004 36 T CB 1.427 70.297 68.868 0.004 0.000 1.159 36 T HN 0.666 nan 8.240 nan 0.000 0.499 37 D N 0.743 121.125 120.400 -0.030 0.000 2.440 37 D HA 0.365 5.000 4.640 -0.009 0.000 0.269 37 D C 1.405 177.693 176.300 -0.020 0.000 1.249 37 D CA -0.547 53.434 54.000 -0.032 0.000 1.055 37 D CB -0.111 40.667 40.800 -0.038 0.000 1.104 37 D HN 0.340 nan 8.370 nan 0.000 0.561 38 S N -1.372 114.317 115.700 -0.019 0.000 2.370 38 S HA -0.212 4.252 4.470 -0.009 0.000 0.226 38 S C 2.099 176.696 174.600 -0.006 0.000 1.033 38 S CA 1.640 59.832 58.200 -0.013 0.000 1.011 38 S CB -1.388 61.804 63.200 -0.013 0.000 0.852 38 S HN 0.710 nan 8.310 nan 0.000 0.457 39 N N 0.233 118.930 118.700 -0.004 0.000 2.515 39 N HA 0.305 5.040 4.740 -0.009 0.000 0.185 39 N C 1.315 176.830 175.510 0.007 0.000 1.109 39 N CA 1.038 54.089 53.050 0.003 0.000 0.903 39 N CB -0.583 37.907 38.487 0.004 0.000 0.969 39 N HN 0.709 nan 8.380 nan 0.000 0.450 40 G N -0.891 107.912 108.800 0.005 0.000 2.148 40 G HA2 -0.184 3.771 3.960 -0.009 0.000 0.203 40 G HA3 -0.184 3.771 3.960 -0.009 0.000 0.203 40 G C -0.306 174.606 174.900 0.020 0.000 0.993 40 G CA 0.034 45.141 45.100 0.012 0.000 0.661 40 G HN 0.705 nan 8.290 nan 0.000 0.518 41 N N 2.136 120.846 118.700 0.016 0.000 2.498 41 N HA 0.476 5.210 4.740 -0.009 0.000 0.287 41 N C -2.389 173.135 175.510 0.022 0.000 1.097 41 N CA -1.472 51.598 53.050 0.032 0.000 0.973 41 N CB 1.797 40.305 38.487 0.036 0.000 1.153 41 N HN 0.114 nan 8.380 nan 0.000 0.472 42 P HA -0.001 nan 4.420 nan 0.000 0.269 42 P C -0.601 176.627 177.300 -0.120 0.000 1.209 42 P CA -0.117 63.024 63.100 0.069 0.000 0.776 42 P CB 0.989 32.819 31.700 0.217 0.000 0.876 43 V N -1.111 118.685 119.914 -0.197 0.000 3.046 43 V HA 0.882 4.996 4.120 -0.009 0.000 0.316 43 V C -0.120 175.746 176.094 -0.379 0.000 1.104 43 V CA -1.344 60.705 62.300 -0.417 0.000 1.006 43 V CB 1.251 32.941 31.823 -0.222 0.000 1.058 43 V HN 0.715 nan 8.190 nan 0.000 0.440 44 A N 0.918 123.477 122.820 -0.435 0.000 2.272 44 A HA 0.671 4.986 4.320 -0.009 0.000 0.275 44 A C 0.788 178.328 177.584 -0.073 0.000 1.096 44 A CA 0.254 52.196 52.037 -0.159 0.000 0.822 44 A CB 0.019 18.957 19.000 -0.103 0.000 1.088 44 A HN 2.180 nan 8.150 nan 0.000 0.495 45 S N -0.697 114.992 115.700 -0.020 0.000 3.436 45 S HA -0.108 4.357 4.470 -0.009 0.000 0.393 45 S C -0.044 174.542 174.600 -0.024 0.000 0.914 45 S CA 1.119 59.308 58.200 -0.019 0.000 1.317 45 S CB -1.593 61.593 63.200 -0.025 0.000 0.920 45 S HN 1.617 nan 8.310 nan 0.000 0.564 46 T N 0.599 115.144 114.554 -0.014 0.000 2.933 46 T HA 0.669 5.014 4.350 -0.009 0.000 0.305 46 T C -0.845 173.837 174.700 -0.029 0.000 1.092 46 T CA -0.461 61.627 62.100 -0.020 0.000 1.008 46 T CB 1.578 70.438 68.868 -0.012 0.000 1.102 46 T HN 0.295 nan 8.240 nan 0.000 0.469 47 V N 2.675 122.566 119.914 -0.040 0.000 2.841 47 V HA 0.948 5.062 4.120 -0.009 0.000 0.310 47 V C 0.386 176.447 176.094 -0.055 0.000 1.090 47 V CA -0.487 61.776 62.300 -0.062 0.000 0.930 47 V CB 1.960 33.745 31.823 -0.063 0.000 1.014 47 V HN 1.231 nan 8.190 nan 0.000 0.425 48 G N 3.377 112.135 108.800 -0.069 0.000 2.742 48 G HA2 0.810 4.764 3.960 -0.009 0.000 0.296 48 G HA3 0.810 4.764 3.960 -0.009 0.000 0.296 48 G C -1.572 173.304 174.900 -0.041 0.000 1.436 48 G CA -0.810 44.267 45.100 -0.037 0.000 0.928 48 G HN 0.616 nan 8.290 nan 0.000 0.520 49 R N -0.210 120.290 120.500 0.001 0.000 2.739 49 R HA 0.696 5.031 4.340 -0.009 0.000 0.271 49 R C -0.936 175.384 176.300 0.033 0.000 1.010 49 R CA -0.956 55.161 56.100 0.029 0.000 0.897 49 R CB 2.444 32.769 30.300 0.043 0.000 1.236 49 R HN 0.747 nan 8.270 nan 0.000 0.466 50 I N -1.299 119.278 120.570 0.011 0.000 2.769 50 I HA 0.666 4.831 4.170 -0.009 0.000 0.298 50 I C -1.326 174.741 176.117 -0.083 0.000 1.128 50 I CA -1.192 60.035 61.300 -0.121 0.000 1.031 50 I CB 2.249 40.109 38.000 -0.233 0.000 1.235 50 I HN 0.375 nan 8.210 nan 0.000 0.423 51 L N 3.827 124.979 121.223 -0.118 0.000 2.434 51 L HA 0.507 4.842 4.340 -0.009 0.000 0.260 51 L C -1.033 175.856 176.870 0.032 0.000 0.983 51 L CA -0.624 54.181 54.840 -0.059 0.000 0.820 51 L CB 2.613 44.606 42.059 -0.110 0.000 1.361 51 L HN 0.546 nan 8.230 nan 0.000 0.410 52 F N 0.799 120.745 119.950 -0.007 0.000 2.429 52 F HA 0.136 4.658 4.527 -0.009 0.000 0.348 52 F C 1.523 177.248 175.800 -0.125 0.000 1.109 52 F CA 0.276 58.210 58.000 -0.110 0.000 1.232 52 F CB 1.603 40.427 39.000 -0.293 0.000 1.157 52 F HN 0.649 nan 8.300 nan 0.000 0.564 53 S N 4.204 119.464 115.700 -0.734 0.000 2.368 53 S HA 0.013 4.478 4.470 -0.009 0.000 0.225 53 S C 1.055 175.455 174.600 -0.335 0.000 1.030 53 S CA 0.409 58.324 58.200 -0.476 0.000 0.999 53 S CB -0.828 62.088 63.200 -0.472 0.000 0.844 53 S HN 0.823 nan 8.310 nan 0.000 0.459 54 A N 2.139 124.710 122.820 -0.415 0.000 2.477 54 A HA 0.353 4.668 4.320 -0.009 0.000 0.246 54 A C 0.253 177.923 177.584 0.144 0.000 1.078 54 A CA -0.414 51.603 52.037 -0.033 0.000 0.770 54 A CB -0.000 19.095 19.000 0.159 0.000 1.011 54 A HN 0.624 nan 8.150 nan 0.000 0.494 55 Q N 0.769 120.656 119.800 0.145 0.000 2.293 55 Q HA 0.420 4.755 4.340 -0.009 0.000 0.251 55 Q C -0.714 175.527 176.000 0.401 0.000 0.930 55 Q CA -0.377 55.571 55.803 0.241 0.000 0.893 55 Q CB 1.457 30.325 28.738 0.218 0.000 1.215 55 Q HN 0.524 nan 8.270 nan 0.000 0.425 56 V N 1.900 122.002 119.914 0.314 0.000 2.427 56 V HA 0.090 4.204 4.120 -0.009 0.000 0.286 56 V C -0.255 175.889 176.094 0.083 0.000 1.034 56 V CA -0.502 61.943 62.300 0.240 0.000 0.893 56 V CB 1.111 33.032 31.823 0.163 0.000 0.982 56 V HN 0.740 nan 8.190 nan 0.000 0.452 57 H N 4.177 123.044 119.070 -0.338 0.000 3.008 57 H HA 0.164 4.716 4.556 -0.007 0.000 0.268 57 H C 0.805 175.916 175.328 -0.362 0.000 1.323 57 H CA -0.678 54.826 56.048 -0.907 0.000 1.401 57 H CB 0.964 30.003 29.762 -1.205 0.000 1.556 57 H HN 0.633 nan 8.280 nan 0.000 0.502 58 L N 7.002 128.165 121.223 -0.100 0.000 2.109 58 L HA 0.006 4.341 4.340 -0.009 0.000 0.207 58 L C -0.023 176.955 176.870 0.180 0.000 1.086 58 L CA 0.964 55.864 54.840 0.100 0.000 0.760 58 L CB 0.044 42.230 42.059 0.211 0.000 0.910 58 L HN 0.618 nan 8.230 nan 0.000 0.437 59 W N -1.372 119.806 121.300 -0.203 0.000 3.146 59 W HA 0.493 5.150 4.660 -0.005 0.000 0.319 59 W C -1.199 175.138 176.519 -0.302 0.000 1.258 59 W CA -0.988 56.231 57.345 -0.210 0.000 1.189 59 W CB 0.609 30.034 29.460 -0.058 0.000 1.412 59 W HN -0.087 nan 8.180 nan 0.000 0.567 60 E N 1.631 121.778 120.200 -0.088 0.000 2.255 60 E HA 0.205 4.550 4.350 -0.009 0.000 0.256 60 E C 0.619 177.279 176.600 0.099 0.000 0.887 60 E CA -0.279 56.033 56.400 -0.147 0.000 0.782 60 E CB 2.522 32.090 29.700 -0.220 0.000 1.214 60 E HN 0.369 nan 8.360 nan 0.000 0.417 61 K N 2.294 122.734 120.400 0.067 0.000 2.026 61 K HA -0.150 4.164 4.320 -0.009 0.000 0.208 61 K C 1.898 178.580 176.600 0.137 0.000 1.048 61 K CA 2.345 58.760 56.287 0.213 0.000 0.929 61 K CB -0.725 31.873 32.500 0.163 0.000 0.713 61 K HN 0.654 nan 8.250 nan 0.000 0.439 62 S N 0.605 116.357 115.700 0.087 0.000 2.353 62 S HA -0.190 4.275 4.470 -0.009 0.000 0.222 62 S C 2.198 176.838 174.600 0.067 0.000 1.035 62 S CA 2.068 60.312 58.200 0.073 0.000 1.025 62 S CB -0.891 62.348 63.200 0.065 0.000 0.902 62 S HN 0.726 nan 8.310 nan 0.000 0.440 63 S N 0.149 115.885 115.700 0.061 0.000 2.558 63 S HA 0.282 4.747 4.470 -0.009 0.000 0.217 63 S C 0.900 175.533 174.600 0.055 0.000 0.975 63 S CA 0.639 58.867 58.200 0.048 0.000 0.912 63 S CB -0.310 62.909 63.200 0.032 0.000 0.776 63 S HN 1.075 nan 8.310 nan 0.000 0.526 64 S N 0.641 116.392 115.700 0.085 0.000 3.698 64 S HA -0.173 4.292 4.470 -0.009 0.000 0.338 64 S C 0.014 174.662 174.600 0.080 0.000 1.089 64 S CA 0.264 58.523 58.200 0.098 0.000 0.991 64 S CB -1.561 61.679 63.200 0.066 0.000 0.909 64 S HN 0.797 nan 8.310 nan 0.000 0.485 65 R N 0.006 120.552 120.500 0.076 0.000 2.668 65 R HA 0.759 5.094 4.340 -0.009 0.000 0.279 65 R C -0.466 175.891 176.300 0.095 0.000 0.976 65 R CA -0.691 55.438 56.100 0.049 0.000 0.978 65 R CB 1.730 32.029 30.300 -0.002 0.000 1.133 65 R HN 0.166 nan 8.270 nan 0.000 0.484 66 V N 1.105 121.074 119.914 0.092 0.000 2.789 66 V HA 0.500 4.615 4.120 -0.009 0.000 0.311 66 V C -0.268 175.914 176.094 0.148 0.000 1.073 66 V CA -1.112 61.286 62.300 0.163 0.000 0.921 66 V CB 1.907 33.833 31.823 0.172 0.000 1.009 66 V HN 0.945 nan 8.190 nan 0.000 0.426 67 A N 2.915 125.861 122.820 0.211 0.000 2.388 67 A HA 0.504 4.818 4.320 -0.009 0.000 0.257 67 A C 0.132 177.893 177.584 0.295 0.000 1.095 67 A CA -0.234 51.933 52.037 0.217 0.000 0.791 67 A CB 0.198 19.342 19.000 0.239 0.000 1.029 67 A HN 0.829 nan 8.150 nan 0.000 0.489 68 N N 1.624 120.415 118.700 0.151 0.000 2.425 68 N HA 0.554 5.289 4.740 -0.009 0.000 0.268 68 N C -1.295 174.270 175.510 0.093 0.000 0.991 68 N CA -0.196 52.876 53.050 0.037 0.000 0.931 68 N CB 0.691 39.143 38.487 -0.058 0.000 1.130 68 N HN 0.497 nan 8.380 nan 0.000 0.493 69 F N 0.896 120.886 119.950 0.066 0.000 2.620 69 F HA 0.569 5.091 4.527 -0.008 0.000 0.320 69 F C -0.838 174.887 175.800 -0.126 0.000 1.069 69 F CA -1.022 56.910 58.000 -0.114 0.000 0.953 69 F CB 1.342 40.288 39.000 -0.090 0.000 1.322 69 F HN 0.398 nan 8.300 nan 0.000 0.479 70 Q N 1.558 121.341 119.800 -0.028 0.000 2.315 70 Q HA 0.564 4.899 4.340 -0.009 0.000 0.273 70 Q C -2.008 173.951 176.000 -0.069 0.000 1.053 70 Q CA -0.635 55.153 55.803 -0.025 0.000 0.817 70 Q CB 2.278 30.956 28.738 -0.100 0.000 1.326 70 Q HN 0.973 nan 8.270 nan 0.000 0.423 71 S N 2.074 117.849 115.700 0.126 0.000 2.707 71 S HA 0.355 4.820 4.470 -0.009 0.000 0.303 71 S C -1.729 173.012 174.600 0.236 0.000 1.132 71 S CA -0.282 58.068 58.200 0.250 0.000 1.046 71 S CB 1.834 65.142 63.200 0.180 0.000 1.004 71 S HN 0.517 nan 8.310 nan 0.000 0.483 72 Q N 4.632 124.615 119.800 0.304 0.000 2.333 72 Q HA 0.813 5.148 4.340 -0.009 0.000 0.267 72 Q C -1.303 174.966 176.000 0.449 0.000 1.012 72 Q CA -0.627 55.286 55.803 0.183 0.000 0.824 72 Q CB 1.137 29.930 28.738 0.093 0.000 1.290 72 Q HN 0.837 nan 8.270 nan 0.000 0.449 73 F N -0.609 119.497 119.950 0.261 0.000 2.741 73 F HA 0.884 5.405 4.527 -0.009 0.000 0.313 73 F C -0.705 175.196 175.800 0.169 0.000 1.153 73 F CA -0.619 57.551 58.000 0.284 0.000 0.931 73 F CB 1.288 40.491 39.000 0.339 0.000 1.335 73 F HN 0.610 nan 8.300 nan 0.000 0.460 74 S N 1.104 117.044 115.700 0.401 0.000 2.541 74 S HA 0.916 5.381 4.470 -0.009 0.000 0.280 74 S C -1.311 173.471 174.600 0.304 0.000 1.112 74 S CA -0.615 57.706 58.200 0.202 0.000 0.925 74 S CB 2.039 65.298 63.200 0.099 0.000 1.067 74 S HN 1.480 nan 8.310 nan 0.000 0.479 75 F N -0.834 119.165 119.950 0.082 0.000 2.686 75 F HA 0.905 5.426 4.527 -0.009 0.000 0.311 75 F C -0.894 174.949 175.800 0.073 0.000 1.128 75 F CA -0.740 57.291 58.000 0.051 0.000 0.946 75 F CB 1.254 40.258 39.000 0.006 0.000 1.336 75 F HN 0.847 nan 8.300 nan 0.000 0.457 76 S N 1.474 117.322 115.700 0.246 0.000 2.546 76 S HA 0.858 5.323 4.470 -0.009 0.000 0.274 76 S C -1.659 173.092 174.600 0.251 0.000 1.121 76 S CA -0.861 57.433 58.200 0.157 0.000 0.887 76 S CB 1.809 65.066 63.200 0.096 0.000 1.094 76 S HN 0.886 nan 8.310 nan 0.000 0.474 77 L N 1.264 122.612 121.223 0.209 0.000 2.365 77 L HA 0.901 5.235 4.340 -0.009 0.000 0.273 77 L C 0.003 176.908 176.870 0.058 0.000 1.000 77 L CA -0.771 54.144 54.840 0.124 0.000 0.819 77 L CB 1.818 43.986 42.059 0.181 0.000 1.284 77 L HN 0.988 nan 8.230 nan 0.000 0.418 78 K N 1.088 121.496 120.400 0.014 0.000 2.468 78 K HA 0.813 5.128 4.320 -0.009 0.000 0.252 78 K C -1.040 175.563 176.600 0.006 0.000 0.932 78 K CA -0.628 55.668 56.287 0.016 0.000 0.794 78 K CB 2.207 34.724 32.500 0.029 0.000 1.241 78 K HN 0.546 nan 8.250 nan 0.000 0.428 79 S N 2.076 117.777 115.700 0.001 0.000 2.543 79 S HA 0.616 5.080 4.470 -0.009 0.000 0.273 79 S C -2.287 172.305 174.600 -0.014 0.000 1.152 79 S CA -0.788 57.407 58.200 -0.008 0.000 0.910 79 S CB 1.950 65.111 63.200 -0.065 0.000 1.105 79 S HN 0.417 nan 8.310 nan 0.000 0.465 80 P HA 0.077 nan 4.420 nan 0.000 0.220 80 P C 0.256 177.537 177.300 -0.031 0.000 1.148 80 P CA 0.737 63.842 63.100 0.008 0.000 0.803 80 P CB 0.119 31.853 31.700 0.057 0.000 0.782 81 L N -2.143 119.025 121.223 -0.091 0.000 2.777 81 L HA 0.398 4.733 4.340 -0.009 0.000 0.195 81 L C 1.906 178.734 176.870 -0.070 0.000 1.190 81 L CA 0.547 55.322 54.840 -0.108 0.000 0.933 81 L CB -0.539 41.389 42.059 -0.218 0.000 1.758 81 L HN -0.187 nan 8.230 nan 0.000 0.515 82 S N -1.410 114.254 115.700 -0.059 0.000 2.679 82 S HA 0.187 4.652 4.470 -0.009 0.000 0.258 82 S C 0.766 175.361 174.600 -0.008 0.000 1.068 82 S CA -0.351 57.832 58.200 -0.028 0.000 1.115 82 S CB -0.116 63.075 63.200 -0.016 0.000 1.078 82 S HN 0.669 nan 8.310 nan 0.000 0.603 83 N N 2.358 121.048 118.700 -0.018 0.000 2.839 83 N HA 0.361 5.095 4.740 -0.009 0.000 0.314 83 N C 0.370 175.890 175.510 0.016 0.000 1.449 83 N CA -0.551 52.526 53.050 0.046 0.000 1.050 83 N CB 0.967 39.502 38.487 0.080 0.000 1.364 83 N HN 0.362 nan 8.380 nan 0.000 0.512 84 G N 0.493 109.291 108.800 -0.005 0.000 2.432 84 G HA2 0.449 4.404 3.960 -0.009 0.000 0.239 84 G HA3 0.449 4.404 3.960 -0.009 0.000 0.239 84 G C -0.313 174.621 174.900 0.057 0.000 1.291 84 G CA -0.145 44.934 45.100 -0.035 0.000 0.863 84 G HN 0.338 nan 8.290 nan 0.000 0.560 85 A N 1.393 124.215 122.820 0.003 0.000 2.566 85 A HA 0.707 5.022 4.320 -0.009 0.000 0.292 85 A C 0.239 177.939 177.584 0.192 0.000 1.112 85 A CA -0.577 51.494 52.037 0.056 0.000 0.707 85 A CB 1.482 20.277 19.000 -0.342 0.000 1.302 85 A HN 0.519 nan 8.150 nan 0.000 0.409 86 D N -0.445 120.111 120.400 0.259 0.000 2.423 86 D HA 0.392 5.027 4.640 -0.009 0.000 0.212 86 D C 0.705 177.193 176.300 0.313 0.000 1.060 86 D CA 1.555 55.691 54.000 0.228 0.000 0.872 86 D CB 1.252 42.139 40.800 0.145 0.000 1.012 86 D HN 1.165 nan 8.370 nan 0.000 0.503 87 G N 0.922 109.956 108.800 0.390 0.000 2.359 87 G HA2 0.153 4.108 3.960 -0.009 0.000 0.314 87 G HA3 0.153 4.108 3.960 -0.009 0.000 0.314 87 G C -1.893 173.084 174.900 0.128 0.000 1.364 87 G CA -0.784 44.522 45.100 0.342 0.000 0.978 87 G HN 0.086 nan 8.290 nan 0.000 0.615 88 I N 0.023 120.675 120.570 0.137 0.000 2.785 88 I HA 0.863 5.028 4.170 -0.009 0.000 0.302 88 I C -0.183 175.975 176.117 0.068 0.000 1.069 88 I CA -0.976 60.306 61.300 -0.030 0.000 1.045 88 I CB 1.976 39.840 38.000 -0.227 0.000 1.236 88 I HN 1.555 nan 8.210 nan 0.000 0.429 89 A N 5.529 128.382 122.820 0.055 0.000 2.520 89 A HA 0.580 4.895 4.320 -0.009 0.000 0.298 89 A C -1.689 175.957 177.584 0.103 0.000 1.051 89 A CA -0.419 51.696 52.037 0.131 0.000 0.690 89 A CB 1.189 20.206 19.000 0.028 0.000 1.281 89 A HN 0.621 nan 8.150 nan 0.000 0.402 90 F N 3.444 123.347 119.950 -0.078 0.000 2.404 90 F HA 0.754 5.275 4.527 -0.010 0.000 0.345 90 F C -0.779 174.942 175.800 -0.131 0.000 1.110 90 F CA -1.327 56.363 58.000 -0.517 0.000 1.130 90 F CB 0.608 39.323 39.000 -0.476 0.000 1.129 90 F HN 0.587 nan 8.300 nan 0.000 0.500 91 F N 5.129 124.332 119.950 -1.246 0.000 2.643 91 F HA 0.816 5.339 4.527 -0.007 0.000 0.314 91 F C -1.966 173.287 175.800 -0.911 0.000 1.096 91 F CA -2.130 55.339 58.000 -0.885 0.000 0.953 91 F CB 1.026 39.725 39.000 -0.502 0.000 1.345 91 F HN 0.278 nan 8.300 nan 0.000 0.468 92 I N 2.032 122.274 120.570 -0.547 0.000 2.466 92 I HA 0.825 4.989 4.170 -0.009 0.000 0.289 92 I C -0.487 175.509 176.117 -0.202 0.000 1.026 92 I CA -0.866 60.150 61.300 -0.473 0.000 1.078 92 I CB 1.582 39.378 38.000 -0.340 0.000 1.249 92 I HN 1.065 nan 8.210 nan 0.000 0.429 93 A N 6.623 129.332 122.820 -0.185 0.000 2.588 93 A HA 0.872 5.187 4.320 -0.009 0.000 0.290 93 A C -3.000 174.561 177.584 -0.039 0.000 1.136 93 A CA -1.584 50.424 52.037 -0.048 0.000 0.681 93 A CB 1.417 20.456 19.000 0.065 0.000 1.282 93 A HN 0.382 nan 8.150 nan 0.000 0.421 94 P HA 0.186 nan 4.420 nan 0.000 0.268 94 P C -1.998 175.298 177.300 -0.007 0.000 1.208 94 P CA -0.603 62.503 63.100 0.010 0.000 0.777 94 P CB 0.249 31.956 31.700 0.012 0.000 0.875 95 P HA -0.193 nan 4.420 nan 0.000 0.217 95 P C 0.563 177.845 177.300 -0.031 0.000 1.148 95 P CA 1.571 64.660 63.100 -0.018 0.000 0.828 95 P CB -0.221 31.471 31.700 -0.013 0.000 0.783 96 D N -2.499 117.886 120.400 -0.026 0.000 2.325 96 D HA -0.008 4.627 4.640 -0.009 0.000 0.225 96 D C 0.318 176.604 176.300 -0.023 0.000 1.096 96 D CA 0.042 54.025 54.000 -0.029 0.000 0.844 96 D CB -1.342 39.440 40.800 -0.030 0.000 0.925 96 D HN -0.021 nan 8.370 nan 0.000 0.513 97 T N 0.498 115.043 114.554 -0.014 0.000 2.946 97 T HA 0.302 4.647 4.350 -0.009 0.000 0.311 97 T C 0.155 174.849 174.700 -0.010 0.000 1.063 97 T CA 0.410 62.505 62.100 -0.008 0.000 1.139 97 T CB 0.328 69.218 68.868 0.036 0.000 0.994 97 T HN 0.442 nan 8.240 nan 0.000 0.547 98 T N 2.146 116.680 114.554 -0.033 0.000 2.864 98 T HA 0.557 4.902 4.350 -0.009 0.000 0.299 98 T C -0.036 174.622 174.700 -0.071 0.000 1.166 98 T CA -1.014 61.063 62.100 -0.038 0.000 1.007 98 T CB 0.699 69.546 68.868 -0.034 0.000 1.219 98 T HN 0.573 nan 8.240 nan 0.000 0.506 99 I N 2.627 123.154 120.570 -0.071 0.000 2.664 99 I HA 0.180 4.345 4.170 -0.009 0.000 0.284 99 I C -2.001 174.066 176.117 -0.083 0.000 1.154 99 I CA -1.418 59.824 61.300 -0.097 0.000 1.402 99 I CB 0.016 37.970 38.000 -0.077 0.000 1.395 99 I HN 0.474 nan 8.210 nan 0.000 0.545 100 P HA 0.017 nan 4.420 nan 0.000 0.271 100 P C -0.267 177.004 177.300 -0.049 0.000 1.218 100 P CA -0.262 62.795 63.100 -0.072 0.000 0.780 100 P CB 0.641 32.290 31.700 -0.085 0.000 0.901 101 S N 2.109 117.789 115.700 -0.033 0.000 2.525 101 S HA 0.332 4.796 4.470 -0.009 0.000 0.285 101 S C 1.267 175.859 174.600 -0.013 0.000 1.283 101 S CA 0.753 58.940 58.200 -0.022 0.000 1.072 101 S CB -1.272 61.919 63.200 -0.015 0.000 0.867 101 S HN 0.895 nan 8.310 nan 0.000 0.492 102 G N 3.412 112.206 108.800 -0.010 0.000 2.221 102 G HA2 -0.258 3.697 3.960 -0.009 0.000 0.265 102 G HA3 -0.258 3.697 3.960 -0.009 0.000 0.265 102 G C 0.442 175.346 174.900 0.007 0.000 1.041 102 G CA 0.527 45.628 45.100 0.002 0.000 0.807 102 G HN 1.534 nan 8.290 nan 0.000 0.502 103 S N -0.770 114.924 115.700 -0.009 0.000 2.622 103 S HA 0.567 5.031 4.470 -0.009 0.000 0.236 103 S C 1.364 175.961 174.600 -0.004 0.000 0.956 103 S CA 0.546 58.741 58.200 -0.008 0.000 0.971 103 S CB 0.738 63.910 63.200 -0.048 0.000 0.782 103 S HN 1.414 nan 8.310 nan 0.000 0.468 104 G N 0.574 109.378 108.800 0.006 0.000 2.553 104 G HA2 0.516 4.470 3.960 -0.009 0.000 0.278 104 G HA3 0.516 4.470 3.960 -0.009 0.000 0.278 104 G C 0.885 175.811 174.900 0.043 0.000 1.349 104 G CA -0.119 44.986 45.100 0.008 0.000 1.037 104 G HN 1.121 nan 8.290 nan 0.000 0.508 105 G N -0.515 108.306 108.800 0.036 0.000 2.611 105 G HA2 -0.015 3.940 3.960 -0.009 0.000 0.301 105 G HA3 -0.015 3.940 3.960 -0.009 0.000 0.301 105 G C 1.522 176.498 174.900 0.127 0.000 1.233 105 G CA 1.009 46.147 45.100 0.063 0.000 0.993 105 G HN 1.838 nan 8.290 nan 0.000 0.553 106 G N -0.250 108.688 108.800 0.230 0.000 2.625 106 G HA2 0.223 4.178 3.960 -0.009 0.000 0.214 106 G HA3 0.223 4.178 3.960 -0.009 0.000 0.214 106 G C 1.553 176.661 174.900 0.347 0.000 1.132 106 G CA 1.076 46.404 45.100 0.379 0.000 0.782 106 G HN 0.666 nan 8.290 nan 0.000 0.538 107 L N -0.172 121.168 121.223 0.195 0.000 2.591 107 L HA 0.296 4.631 4.340 -0.009 0.000 0.228 107 L C 1.165 178.080 176.870 0.075 0.000 1.133 107 L CA -0.153 54.737 54.840 0.083 0.000 0.880 107 L CB -0.125 41.968 42.059 0.057 0.000 1.033 107 L HN 0.143 nan 8.230 nan 0.000 0.450 108 L N 0.265 121.519 121.223 0.052 0.000 4.312 108 L HA -0.331 4.004 4.340 -0.009 0.000 0.427 108 L C 1.199 177.994 176.870 -0.124 0.000 1.149 108 L CA 0.490 55.313 54.840 -0.027 0.000 0.978 108 L CB -2.462 39.592 42.059 -0.009 0.000 1.963 108 L HN 0.574 nan 8.230 nan 0.000 0.970 109 G N -1.011 107.722 108.800 -0.112 0.000 2.143 109 G HA2 -0.316 3.639 3.960 -0.009 0.000 0.248 109 G HA3 -0.316 3.639 3.960 -0.009 0.000 0.248 109 G C 0.566 175.281 174.900 -0.309 0.000 0.991 109 G CA 0.462 45.454 45.100 -0.180 0.000 0.689 109 G HN 0.416 nan 8.290 nan 0.000 0.522 110 L N -2.209 118.822 121.223 -0.319 0.000 2.577 110 L HA 0.491 4.826 4.340 -0.009 0.000 0.225 110 L C 0.670 177.103 176.870 -0.728 0.000 1.053 110 L CA 0.203 54.668 54.840 -0.625 0.000 0.866 110 L CB 0.207 41.810 42.059 -0.761 0.000 1.132 110 L HN 0.142 nan 8.230 nan 0.000 0.486 111 F N -0.293 119.531 119.950 -0.210 0.000 2.593 111 F HA 0.679 5.202 4.527 -0.008 0.000 0.320 111 F C 0.365 176.082 175.800 -0.139 0.000 1.060 111 F CA -1.191 56.702 58.000 -0.178 0.000 0.940 111 F CB 1.138 40.007 39.000 -0.217 0.000 1.268 111 F HN -0.295 nan 8.300 nan 0.000 0.475 112 A N 1.948 124.820 122.820 0.087 0.000 2.304 112 A HA 0.575 4.890 4.320 -0.009 0.000 0.301 112 A C -2.014 175.586 177.584 0.027 0.000 1.132 112 A CA -1.469 50.586 52.037 0.031 0.000 0.819 112 A CB 0.494 19.500 19.000 0.011 0.000 1.094 112 A HN 0.595 nan 8.150 nan 0.000 0.492 113 P HA -0.162 nan 4.420 nan 0.000 0.215 113 P C 1.615 178.922 177.300 0.011 0.000 1.157 113 P CA 2.159 65.272 63.100 0.021 0.000 0.874 113 P CB 0.162 31.884 31.700 0.036 0.000 0.790 114 G N -1.611 107.196 108.800 0.012 0.000 2.471 114 G HA2 -0.150 3.804 3.960 -0.009 0.000 0.219 114 G HA3 -0.150 3.804 3.960 -0.009 0.000 0.219 114 G C 1.012 175.912 174.900 -0.001 0.000 1.125 114 G CA 1.490 46.595 45.100 0.008 0.000 0.775 114 G HN 0.419 nan 8.290 nan 0.000 0.548 115 T N -3.556 110.996 114.554 -0.003 0.000 3.170 115 T HA 0.585 4.929 4.350 -0.009 0.000 0.288 115 T C 2.021 176.704 174.700 -0.028 0.000 0.992 115 T CA 0.847 62.944 62.100 -0.005 0.000 0.909 115 T CB 0.767 69.646 68.868 0.017 0.000 1.133 115 T HN 0.194 nan 8.240 nan 0.000 0.530 116 A N 2.126 124.893 122.820 -0.088 0.000 1.986 116 A HA -0.137 4.178 4.320 -0.009 0.000 0.220 116 A C 2.089 179.406 177.584 -0.446 0.000 1.171 116 A CA 1.381 53.247 52.037 -0.285 0.000 0.640 116 A CB -0.484 18.270 19.000 -0.410 0.000 0.811 116 A HN 0.648 nan 8.150 nan 0.000 0.451 117 Q N -1.061 118.583 119.800 -0.261 0.000 2.179 117 Q HA 0.115 4.450 4.340 -0.009 0.000 0.213 117 Q C -0.230 175.699 176.000 -0.118 0.000 0.833 117 Q CA -0.371 55.296 55.803 -0.227 0.000 0.990 117 Q CB 0.293 28.937 28.738 -0.156 0.000 1.132 117 Q HN 0.503 nan 8.270 nan 0.000 0.493 118 N N 1.630 120.284 118.700 -0.077 0.000 2.469 118 N HA 0.001 4.736 4.740 -0.009 0.000 0.239 118 N C 0.872 176.375 175.510 -0.013 0.000 1.053 118 N CA 0.258 53.290 53.050 -0.031 0.000 0.937 118 N CB 1.232 39.712 38.487 -0.012 0.000 1.163 118 N HN 0.155 nan 8.380 nan 0.000 0.509 119 T N -0.543 114.002 114.554 -0.015 0.000 2.881 119 T HA -0.162 4.183 4.350 -0.009 0.000 0.270 119 T C 1.607 176.318 174.700 0.020 0.000 1.068 119 T CA 1.500 63.603 62.100 0.004 0.000 1.131 119 T CB -0.206 68.661 68.868 -0.002 0.000 0.871 119 T HN 0.409 nan 8.240 nan 0.000 0.479 120 S N 0.626 116.335 115.700 0.015 0.000 2.593 120 S HA 0.536 5.001 4.470 -0.009 0.000 0.217 120 S C 1.785 176.398 174.600 0.022 0.000 0.966 120 S CA 0.005 58.217 58.200 0.019 0.000 0.914 120 S CB -0.131 63.078 63.200 0.015 0.000 0.776 120 S HN 0.686 nan 8.310 nan 0.000 0.523 121 A N 1.131 123.965 122.820 0.024 0.000 2.430 121 A HA 0.421 4.736 4.320 -0.009 0.000 0.243 121 A C 0.385 177.988 177.584 0.031 0.000 1.254 121 A CA -0.556 51.495 52.037 0.024 0.000 0.914 121 A CB 0.113 19.124 19.000 0.020 0.000 0.998 121 A HN 0.436 nan 8.150 nan 0.000 0.515 122 N N -0.192 118.534 118.700 0.043 0.000 2.380 122 N HA 0.435 5.170 4.740 -0.009 0.000 0.290 122 N C -1.220 174.305 175.510 0.026 0.000 1.236 122 N CA -0.345 52.730 53.050 0.041 0.000 0.780 122 N CB 1.328 39.887 38.487 0.121 0.000 1.438 122 N HN 0.204 nan 8.380 nan 0.000 0.491 123 Q N 1.134 120.931 119.800 -0.006 0.000 3.021 123 Q HA 0.468 4.803 4.340 -0.009 0.000 0.234 123 Q C -1.662 174.320 176.000 -0.029 0.000 0.930 123 Q CA -0.335 55.469 55.803 0.002 0.000 0.714 123 Q CB 1.924 30.671 28.738 0.015 0.000 1.325 123 Q HN 0.332 nan 8.270 nan 0.000 0.473 124 V N 2.635 122.533 119.914 -0.027 0.000 3.023 124 V HA 0.560 4.674 4.120 -0.009 0.000 0.294 124 V C -1.943 174.142 176.094 -0.016 0.000 1.324 124 V CA -0.482 61.785 62.300 -0.056 0.000 0.979 124 V CB 2.212 33.914 31.823 -0.202 0.000 1.093 124 V HN 0.586 nan 8.190 nan 0.000 0.434 125 I N 5.430 125.987 120.570 -0.021 0.000 2.465 125 I HA 0.899 5.063 4.170 -0.009 0.000 0.291 125 I C 0.007 176.117 176.117 -0.010 0.000 1.014 125 I CA -0.463 60.837 61.300 0.001 0.000 1.093 125 I CB 1.907 39.912 38.000 0.008 0.000 1.267 125 I HN 0.909 nan 8.210 nan 0.000 0.431 126 A N 5.434 128.270 122.820 0.026 0.000 2.539 126 A HA 0.829 5.144 4.320 -0.009 0.000 0.296 126 A C -1.481 176.149 177.584 0.077 0.000 1.073 126 A CA -0.518 51.538 52.037 0.031 0.000 0.700 126 A CB 2.049 21.054 19.000 0.009 0.000 1.296 126 A HN 0.352 nan 8.150 nan 0.000 0.405 127 V N 2.458 122.455 119.914 0.138 0.000 2.350 127 V HA 0.399 4.513 4.120 -0.009 0.000 0.285 127 V C -0.168 175.929 176.094 0.005 0.000 1.014 127 V CA -0.348 62.014 62.300 0.104 0.000 0.831 127 V CB 0.994 32.994 31.823 0.295 0.000 1.000 127 V HN 0.999 nan 8.190 nan 0.000 0.433 128 E N 4.104 124.205 120.200 -0.166 0.000 2.222 128 E HA 0.687 5.031 4.350 -0.009 0.000 0.272 128 E C -1.559 174.707 176.600 -0.556 0.000 0.982 128 E CA -0.745 55.553 56.400 -0.170 0.000 0.842 128 E CB 1.768 31.444 29.700 -0.040 0.000 1.144 128 E HN 0.397 nan 8.360 nan 0.000 0.397 129 F N 1.465 121.345 119.950 -0.117 0.000 2.443 129 F HA 0.231 4.753 4.527 -0.009 0.000 0.369 129 F C -0.377 175.424 175.800 0.002 0.000 1.090 129 F CA -0.947 56.892 58.000 -0.268 0.000 1.129 129 F CB 1.253 40.031 39.000 -0.371 0.000 1.367 129 F HN 0.432 nan 8.300 nan 0.000 0.465 130 D N 1.680 122.105 120.400 0.041 0.000 2.317 130 D HA 0.167 4.802 4.640 -0.009 0.000 0.234 130 D C 0.985 177.447 176.300 0.271 0.000 1.112 130 D CA 0.064 54.111 54.000 0.079 0.000 0.840 130 D CB 1.568 42.212 40.800 -0.260 0.000 1.078 130 D HN 0.575 nan 8.370 nan 0.000 0.486 131 T N 0.739 115.541 114.554 0.414 0.000 3.040 131 T HA 0.189 4.533 4.350 -0.009 0.000 0.250 131 T C 0.391 175.375 174.700 0.473 0.000 1.058 131 T CA -0.312 62.051 62.100 0.439 0.000 0.988 131 T CB -0.014 69.083 68.868 0.382 0.000 0.993 131 T HN 0.191 nan 8.240 nan 0.000 0.519 132 F N 3.117 123.219 119.950 0.254 0.000 2.477 132 F HA 0.522 5.044 4.527 -0.009 0.000 0.335 132 F C -0.810 175.080 175.800 0.150 0.000 1.130 132 F CA -2.169 55.886 58.000 0.092 0.000 0.948 132 F CB 1.603 40.628 39.000 0.041 0.000 1.154 132 F HN 0.200 nan 8.300 nan 0.000 0.439 133 Y N 3.315 123.371 120.300 -0.408 0.000 2.738 133 Y HA 0.678 5.222 4.550 -0.009 0.000 0.249 133 Y C 0.195 175.819 175.900 -0.459 0.000 1.153 133 Y CA -1.130 56.791 58.100 -0.298 0.000 1.165 133 Y CB -0.967 37.419 38.460 -0.123 0.000 1.235 133 Y HN 0.560 nan 8.280 nan 0.000 0.559 134 A N 1.868 124.104 122.820 -0.973 0.000 2.561 134 A HA 0.023 4.338 4.320 -0.009 0.000 0.251 134 A C 1.144 178.523 177.584 -0.341 0.000 1.062 134 A CA -0.033 51.627 52.037 -0.629 0.000 0.761 134 A CB 0.405 19.059 19.000 -0.576 0.000 0.986 134 A HN 0.549 nan 8.150 nan 0.000 0.510 135 Q N 1.644 121.299 119.800 -0.241 0.000 2.439 135 Q HA -0.164 4.171 4.340 -0.009 0.000 0.211 135 Q C 1.200 177.086 176.000 -0.190 0.000 0.978 135 Q CA 1.634 57.315 55.803 -0.204 0.000 0.897 135 Q CB -0.082 28.575 28.738 -0.135 0.000 0.956 135 Q HN 1.007 nan 8.270 nan 0.000 0.483 136 D N -0.905 119.400 120.400 -0.158 0.000 2.183 136 D HA -0.072 4.563 4.640 -0.009 0.000 0.205 136 D C 1.599 177.825 176.300 -0.123 0.000 0.962 136 D CA 1.321 55.254 54.000 -0.111 0.000 0.849 136 D CB -0.061 40.699 40.800 -0.066 0.000 0.978 136 D HN 0.192 nan 8.370 nan 0.000 0.488 137 S N -0.488 115.130 115.700 -0.137 0.000 2.499 137 S HA 0.087 4.552 4.470 -0.009 0.000 0.225 137 S C 0.928 175.301 174.600 -0.377 0.000 1.050 137 S CA -0.403 57.723 58.200 -0.123 0.000 0.928 137 S CB -0.301 62.920 63.200 0.036 0.000 0.803 137 S HN 0.146 nan 8.310 nan 0.000 0.506 138 N N 2.527 120.900 118.700 -0.545 0.000 2.914 138 N HA 0.148 4.883 4.740 -0.009 0.000 0.304 138 N C 0.497 175.328 175.510 -1.131 0.000 1.727 138 N CA 0.460 52.800 53.050 -1.183 0.000 0.986 138 N CB 1.060 39.175 38.487 -0.620 0.000 1.297 138 N HN 0.546 nan 8.380 nan 0.000 0.490 139 T N -2.024 111.985 114.554 -0.909 0.000 2.897 139 T HA -0.162 4.183 4.350 -0.009 0.000 0.271 139 T C 1.502 176.013 174.700 -0.314 0.000 1.084 139 T CA 0.841 62.677 62.100 -0.439 0.000 1.123 139 T CB -0.441 68.306 68.868 -0.202 0.000 0.865 139 T HN 0.654 nan 8.240 nan 0.000 0.496 140 W N 1.192 122.467 121.300 -0.043 0.000 2.905 140 W HA 0.453 5.108 4.660 -0.008 0.000 0.251 140 W C -0.468 176.000 176.519 -0.086 0.000 1.305 140 W CA -0.928 56.377 57.345 -0.067 0.000 1.465 140 W CB -0.313 29.098 29.460 -0.081 0.000 1.122 140 W HN -0.063 nan 8.180 nan 0.000 0.659 141 D N 3.023 123.290 120.400 -0.221 0.000 2.264 141 D HA 0.184 4.819 4.640 -0.009 0.000 0.249 141 D C -1.871 174.267 176.300 -0.270 0.000 1.070 141 D CA -1.828 52.097 54.000 -0.125 0.000 0.912 141 D CB 0.909 41.704 40.800 -0.009 0.000 1.193 141 D HN -0.129 nan 8.370 nan 0.000 0.427 142 P HA 0.056 nan 4.420 nan 0.000 0.274 142 P C -0.153 176.727 177.300 -0.701 0.000 1.246 142 P CA -0.510 62.195 63.100 -0.658 0.000 0.795 142 P CB 0.588 31.694 31.700 -0.990 0.000 1.006 143 N N 1.537 119.866 118.700 -0.619 0.000 3.298 143 N HA 0.107 4.842 4.740 -0.009 0.000 0.292 143 N C -0.765 174.397 175.510 -0.580 0.000 1.271 143 N CA -0.414 52.430 53.050 -0.344 0.000 1.184 143 N CB -1.009 37.445 38.487 -0.056 0.000 1.452 143 N HN 0.445 nan 8.380 nan 0.000 0.534 144 Y N -4.385 115.318 120.300 -0.996 0.000 2.721 144 Y HA 0.456 5.001 4.550 -0.009 0.000 0.357 144 Y C -3.203 172.305 175.900 -0.653 0.000 1.183 144 Y CA -2.177 55.262 58.100 -1.102 0.000 1.231 144 Y CB -0.078 38.159 38.460 -0.373 0.000 1.390 144 Y HN -0.092 nan 8.280 nan 0.000 0.488 145 P HA 0.137 nan 4.420 nan 0.000 0.267 145 P C -0.768 176.840 177.300 0.514 0.000 1.200 145 P CA 1.079 64.341 63.100 0.270 0.000 0.772 145 P CB 0.711 32.536 31.700 0.208 0.000 0.855 146 H N 0.276 119.616 119.070 0.450 0.000 2.967 146 H HA 0.499 5.050 4.556 -0.009 0.000 0.318 146 H C -1.266 174.185 175.328 0.205 0.000 1.375 146 H CA -1.017 55.261 56.048 0.384 0.000 1.132 146 H CB 0.436 30.351 29.762 0.256 0.000 1.848 146 H HN 0.215 nan 8.280 nan 0.000 0.524 147 I N 0.827 121.442 120.570 0.075 0.000 2.412 147 I HA 0.591 4.756 4.170 -0.009 0.000 0.296 147 I C 0.422 176.498 176.117 -0.070 0.000 0.987 147 I CA -0.453 60.659 61.300 -0.313 0.000 1.180 147 I CB 1.947 39.673 38.000 -0.456 0.000 1.340 147 I HN 0.788 nan 8.210 nan 0.000 0.455 148 G N 5.992 114.714 108.800 -0.130 0.000 2.660 148 G HA2 0.737 4.691 3.960 -0.009 0.000 0.294 148 G HA3 0.737 4.691 3.960 -0.009 0.000 0.294 148 G C -1.242 173.623 174.900 -0.058 0.000 1.369 148 G CA -0.542 44.558 45.100 -0.001 0.000 0.912 148 G HN 0.440 nan 8.290 nan 0.000 0.479 149 I N 1.441 121.988 120.570 -0.039 0.000 2.339 149 I HA 0.264 4.429 4.170 -0.009 0.000 0.290 149 I C -1.063 174.998 176.117 -0.092 0.000 0.994 149 I CA -0.748 60.523 61.300 -0.049 0.000 1.191 149 I CB 1.843 39.815 38.000 -0.047 0.000 1.343 149 I HN 0.212 nan 8.210 nan 0.000 0.458 150 D N 6.609 126.984 120.400 -0.042 0.000 2.303 150 D HA 0.364 4.999 4.640 -0.009 0.000 0.236 150 D C -0.523 175.770 176.300 -0.012 0.000 1.068 150 D CA -0.169 53.813 54.000 -0.030 0.000 0.830 150 D CB 2.552 43.389 40.800 0.061 0.000 1.109 150 D HN 0.039 nan 8.370 nan 0.000 0.496 151 V N 3.940 123.823 119.914 -0.053 0.000 2.305 151 V HA 0.195 4.310 4.120 -0.009 0.000 0.275 151 V C 0.182 176.290 176.094 0.023 0.000 1.020 151 V CA -0.844 61.444 62.300 -0.020 0.000 0.811 151 V CB 0.498 32.280 31.823 -0.069 0.000 1.031 151 V HN 0.540 nan 8.190 nan 0.000 0.439 152 N N 1.612 120.375 118.700 0.104 0.000 2.741 152 N HA -0.182 4.553 4.740 -0.009 0.000 0.251 152 N C 0.043 175.648 175.510 0.159 0.000 1.112 152 N CA 1.608 54.754 53.050 0.160 0.000 0.750 152 N CB -0.713 37.817 38.487 0.072 0.000 1.119 152 N HN 0.804 nan 8.380 nan 0.000 0.561 153 S N -1.048 114.666 115.700 0.024 0.000 2.543 153 S HA 0.501 4.966 4.470 -0.009 0.000 0.274 153 S C 0.382 174.465 174.600 -0.861 0.000 1.149 153 S CA -0.706 57.224 58.200 -0.451 0.000 0.866 153 S CB 1.094 64.130 63.200 -0.274 0.000 1.111 153 S HN 0.019 nan 8.310 nan 0.000 0.457 154 I N 2.848 122.590 120.570 -1.380 0.000 3.111 154 I HA 0.257 4.422 4.170 -0.009 0.000 0.272 154 I C 1.142 176.834 176.117 -0.708 0.000 1.268 154 I CA 0.705 61.274 61.300 -1.218 0.000 1.467 154 I CB -0.260 36.809 38.000 -1.553 0.000 1.087 154 I HN 0.614 nan 8.210 nan 0.000 0.467 155 R N 0.998 121.200 120.500 -0.497 0.000 2.248 155 R HA 0.254 4.588 4.340 -0.009 0.000 0.337 155 R C -0.153 176.064 176.300 -0.139 0.000 1.106 155 R CA -0.153 55.838 56.100 -0.181 0.000 0.959 155 R CB 0.263 30.510 30.300 -0.088 0.000 1.075 155 R HN 0.188 nan 8.270 nan 0.000 0.480 156 S N 2.471 118.125 115.700 -0.077 0.000 2.558 156 S HA -0.072 4.393 4.470 -0.009 0.000 0.291 156 S C 1.632 176.171 174.600 -0.102 0.000 1.306 156 S CA -0.217 57.936 58.200 -0.078 0.000 1.056 156 S CB 1.245 64.438 63.200 -0.011 0.000 0.836 156 S HN 0.619 nan 8.310 nan 0.000 0.504 157 V N -1.009 118.794 119.914 -0.184 0.000 3.129 157 V HA 0.336 4.450 4.120 -0.009 0.000 0.259 157 V C 0.405 176.426 176.094 -0.123 0.000 1.116 157 V CA 0.928 63.096 62.300 -0.220 0.000 1.127 157 V CB -0.659 30.831 31.823 -0.555 0.000 0.742 157 V HN 0.613 nan 8.190 nan 0.000 0.474 158 K N 0.906 121.249 120.400 -0.095 0.000 2.557 158 K HA 0.615 4.929 4.320 -0.009 0.000 0.257 158 K C -0.640 175.980 176.600 0.034 0.000 0.933 158 K CA 0.436 56.736 56.287 0.021 0.000 0.820 158 K CB 2.091 34.651 32.500 0.100 0.000 1.330 158 K HN 0.523 nan 8.250 nan 0.000 0.432 159 T N -0.912 113.683 114.554 0.069 0.000 2.883 159 T HA 0.792 5.136 4.350 -0.009 0.000 0.296 159 T C -1.387 173.405 174.700 0.153 0.000 1.117 159 T CA -0.862 61.303 62.100 0.108 0.000 1.006 159 T CB 1.632 70.546 68.868 0.075 0.000 1.191 159 T HN 0.395 nan 8.240 nan 0.000 0.508 160 V N 0.720 120.759 119.914 0.209 0.000 2.808 160 V HA 0.610 4.724 4.120 -0.009 0.000 0.308 160 V C -0.469 175.821 176.094 0.327 0.000 1.099 160 V CA -1.073 61.365 62.300 0.230 0.000 0.920 160 V CB 1.939 33.883 31.823 0.202 0.000 1.014 160 V HN 1.206 nan 8.190 nan 0.000 0.425 161 K N 4.393 124.953 120.400 0.267 0.000 2.448 161 K HA 0.155 4.470 4.320 -0.009 0.000 0.278 161 K C -1.243 175.598 176.600 0.401 0.000 1.009 161 K CA 0.061 56.492 56.287 0.241 0.000 0.995 161 K CB 0.500 32.933 32.500 -0.112 0.000 0.917 161 K HN 0.674 nan 8.250 nan 0.000 0.481 162 W N 3.485 124.869 121.300 0.140 0.000 3.031 162 W HA 0.348 5.003 4.660 -0.008 0.000 0.337 162 W C -1.643 174.913 176.519 0.063 0.000 1.187 162 W CA -0.766 56.556 57.345 -0.038 0.000 1.166 162 W CB 1.419 30.794 29.460 -0.142 0.000 1.437 162 W HN 0.514 nan 8.180 nan 0.000 0.551 163 D N 3.697 123.735 120.400 -0.603 0.000 2.308 163 D HA 0.220 4.855 4.640 -0.009 0.000 0.242 163 D C -0.709 175.006 176.300 -0.976 0.000 1.059 163 D CA -0.696 53.005 54.000 -0.498 0.000 0.830 163 D CB 1.985 42.747 40.800 -0.064 0.000 1.161 163 D HN 0.307 nan 8.370 nan 0.000 0.494 164 R N 2.426 122.479 120.500 -0.744 0.000 2.265 164 R HA 0.295 4.629 4.340 -0.009 0.000 0.314 164 R C -0.447 175.678 176.300 -0.292 0.000 1.053 164 R CA -0.396 55.333 56.100 -0.618 0.000 0.931 164 R CB 0.644 30.738 30.300 -0.342 0.000 1.024 164 R HN 0.319 nan 8.270 nan 0.000 0.457 165 R N 3.417 123.800 120.500 -0.196 0.000 2.388 165 R HA 0.103 4.438 4.340 -0.009 0.000 0.314 165 R C -1.161 175.095 176.300 -0.072 0.000 0.959 165 R CA -0.821 55.160 56.100 -0.198 0.000 0.851 165 R CB 1.384 31.418 30.300 -0.443 0.000 1.168 165 R HN 0.660 nan 8.270 nan 0.000 0.472 166 D N 1.134 121.501 120.400 -0.056 0.000 2.487 166 D HA 0.091 4.726 4.640 -0.009 0.000 0.243 166 D C 1.295 177.591 176.300 -0.006 0.000 1.154 166 D CA 2.088 56.079 54.000 -0.015 0.000 0.876 166 D CB 0.604 41.392 40.800 -0.021 0.000 1.161 166 D HN 0.735 nan 8.370 nan 0.000 0.478 167 G N 2.901 111.715 108.800 0.024 0.000 2.212 167 G HA2 -0.323 3.632 3.960 -0.009 0.000 0.266 167 G HA3 -0.323 3.632 3.960 -0.009 0.000 0.266 167 G C 0.229 175.151 174.900 0.035 0.000 0.978 167 G CA 0.277 45.394 45.100 0.029 0.000 0.632 167 G HN 0.588 nan 8.290 nan 0.000 0.537 168 Q N 0.989 120.812 119.800 0.039 0.000 2.257 168 Q HA 0.534 4.869 4.340 -0.009 0.000 0.255 168 Q C 0.436 176.516 176.000 0.133 0.000 0.920 168 Q CA 0.113 55.956 55.803 0.066 0.000 0.927 168 Q CB 1.547 30.281 28.738 -0.007 0.000 1.229 168 Q HN 0.561 nan 8.270 nan 0.000 0.433 169 S N 2.088 117.843 115.700 0.093 0.000 2.565 169 S HA 0.395 4.860 4.470 -0.009 0.000 0.276 169 S C -0.436 174.138 174.600 -0.043 0.000 1.326 169 S CA -0.782 57.417 58.200 -0.000 0.000 1.045 169 S CB 0.683 63.889 63.200 0.009 0.000 0.918 169 S HN 0.488 nan 8.310 nan 0.000 0.505 170 L N 3.016 124.012 121.223 -0.378 0.000 2.296 170 L HA 0.501 4.835 4.340 -0.009 0.000 0.286 170 L C -0.535 176.077 176.870 -0.431 0.000 1.023 170 L CA -0.359 54.153 54.840 -0.547 0.000 0.812 170 L CB 1.240 42.760 42.059 -0.898 0.000 1.223 170 L HN 0.757 nan 8.230 nan 0.000 0.421 171 N N 3.904 122.442 118.700 -0.271 0.000 2.434 171 N HA 0.447 5.181 4.740 -0.009 0.000 0.272 171 N C -1.348 174.016 175.510 -0.245 0.000 1.040 171 N CA -0.152 52.782 53.050 -0.194 0.000 0.956 171 N CB 1.804 40.234 38.487 -0.095 0.000 1.108 171 N HN 0.378 nan 8.380 nan 0.000 0.481 172 V N 3.178 122.863 119.914 -0.382 0.000 2.656 172 V HA 0.470 4.585 4.120 -0.009 0.000 0.307 172 V C -0.474 175.357 176.094 -0.438 0.000 1.051 172 V CA -0.885 61.134 62.300 -0.469 0.000 0.893 172 V CB 2.116 33.447 31.823 -0.820 0.000 0.999 172 V HN 0.420 nan 8.190 nan 0.000 0.426 173 L N 5.276 126.374 121.223 -0.209 0.000 2.376 173 L HA 0.777 5.111 4.340 -0.009 0.000 0.275 173 L C -0.875 175.982 176.870 -0.021 0.000 0.987 173 L CA -0.096 54.681 54.840 -0.105 0.000 0.828 173 L CB 1.835 43.863 42.059 -0.052 0.000 1.249 173 L HN 0.464 nan 8.230 nan 0.000 0.409 174 V N 3.700 123.635 119.914 0.035 0.000 2.448 174 V HA 0.763 4.877 4.120 -0.009 0.000 0.295 174 V C -0.081 176.096 176.094 0.138 0.000 1.025 174 V CA -0.195 62.191 62.300 0.143 0.000 0.859 174 V CB 1.907 33.884 31.823 0.256 0.000 0.988 174 V HN 0.882 nan 8.190 nan 0.000 0.431 175 T N 1.750 116.349 114.554 0.075 0.000 2.900 175 T HA 0.767 5.112 4.350 -0.009 0.000 0.295 175 T C -1.224 173.390 174.700 -0.144 0.000 1.044 175 T CA -0.593 61.472 62.100 -0.057 0.000 0.995 175 T CB 2.030 70.852 68.868 -0.078 0.000 1.072 175 T HN 0.384 nan 8.240 nan 0.000 0.473 176 F N 2.967 122.535 119.950 -0.637 0.000 2.507 176 F HA 0.588 5.110 4.527 -0.009 0.000 0.328 176 F C -0.772 174.777 175.800 -0.419 0.000 1.136 176 F CA -1.158 56.462 58.000 -0.634 0.000 0.930 176 F CB 1.730 40.018 39.000 -1.187 0.000 1.166 176 F HN 0.708 nan 8.300 nan 0.000 0.436 177 N N 8.267 126.378 118.700 -0.981 0.000 2.469 177 N HA 0.324 5.059 4.740 -0.009 0.000 0.253 177 N C -2.054 172.853 175.510 -1.004 0.000 0.970 177 N CA -2.383 50.226 53.050 -0.734 0.000 0.940 177 N CB 2.053 40.282 38.487 -0.429 0.000 1.128 177 N HN 0.353 nan 8.380 nan 0.000 0.503 178 P HA -0.105 nan 4.420 nan 0.000 0.222 178 P C 1.180 178.325 177.300 -0.259 0.000 1.147 178 P CA 0.734 63.585 63.100 -0.415 0.000 0.790 178 P CB 0.559 32.202 31.700 -0.096 0.000 0.780 179 S N -0.023 115.532 115.700 -0.242 0.000 2.383 179 S HA -0.083 4.382 4.470 -0.009 0.000 0.227 179 S C 1.851 176.355 174.600 -0.160 0.000 1.026 179 S CA 2.174 60.278 58.200 -0.161 0.000 0.981 179 S CB -0.903 62.215 63.200 -0.137 0.000 0.818 179 S HN 0.378 nan 8.310 nan 0.000 0.472 180 T N -2.324 112.102 114.554 -0.215 0.000 3.001 180 T HA 0.374 4.719 4.350 -0.009 0.000 0.251 180 T C 0.656 175.246 174.700 -0.184 0.000 1.040 180 T CA -0.084 61.912 62.100 -0.174 0.000 0.985 180 T CB -0.172 68.599 68.868 -0.161 0.000 1.011 180 T HN 0.465 nan 8.240 nan 0.000 0.509 181 R N 0.601 120.923 120.500 -0.296 0.000 3.878 181 R HA -0.103 4.232 4.340 -0.009 0.000 0.330 181 R C -1.146 175.101 176.300 -0.087 0.000 1.186 181 R CA 0.439 56.419 56.100 -0.199 0.000 0.885 181 R CB -2.231 28.073 30.300 0.006 0.000 1.377 181 R HN 0.388 nan 8.270 nan 0.000 0.523 182 N N 1.105 119.668 118.700 -0.227 0.000 2.444 182 N HA 0.236 4.971 4.740 -0.009 0.000 0.271 182 N C -0.648 174.874 175.510 0.020 0.000 1.069 182 N CA -0.397 52.610 53.050 -0.071 0.000 0.965 182 N CB 1.181 39.611 38.487 -0.095 0.000 1.092 182 N HN 0.079 nan 8.380 nan 0.000 0.476 183 L N 3.068 124.422 121.223 0.218 0.000 2.262 183 L HA 0.426 4.760 4.340 -0.009 0.000 0.288 183 L C -0.807 176.166 176.870 0.172 0.000 1.035 183 L CA -0.278 54.735 54.840 0.288 0.000 0.820 183 L CB 0.437 42.716 42.059 0.366 0.000 1.204 183 L HN 0.384 nan 8.230 nan 0.000 0.424 184 D N 4.464 124.929 120.400 0.109 0.000 2.256 184 D HA 0.495 5.130 4.640 -0.009 0.000 0.246 184 D C -0.903 175.456 176.300 0.100 0.000 1.042 184 D CA -0.158 53.892 54.000 0.083 0.000 0.841 184 D CB 2.671 43.489 40.800 0.030 0.000 1.223 184 D HN 0.261 nan 8.370 nan 0.000 0.470 185 V N 1.807 121.780 119.914 0.099 0.000 2.487 185 V HA 0.398 4.513 4.120 -0.009 0.000 0.298 185 V C -0.142 176.002 176.094 0.085 0.000 1.028 185 V CA -0.773 61.588 62.300 0.103 0.000 0.860 185 V CB 2.126 34.012 31.823 0.105 0.000 0.991 185 V HN 0.288 nan 8.190 nan 0.000 0.427 186 V N 3.763 123.717 119.914 0.068 0.000 2.482 186 V HA 0.856 4.971 4.120 -0.009 0.000 0.295 186 V C 0.058 176.185 176.094 0.056 0.000 1.026 186 V CA -0.410 61.928 62.300 0.064 0.000 0.856 186 V CB 1.740 33.582 31.823 0.031 0.000 1.001 186 V HN 1.017 nan 8.190 nan 0.000 0.424 187 A N 3.223 126.112 122.820 0.115 0.000 2.355 187 A HA 0.933 5.248 4.320 -0.009 0.000 0.317 187 A C -0.373 177.291 177.584 0.134 0.000 1.094 187 A CA -0.586 51.502 52.037 0.086 0.000 0.764 187 A CB 2.090 21.166 19.000 0.126 0.000 1.230 187 A HN 0.744 nan 8.150 nan 0.000 0.448 188 T N 0.846 115.402 114.554 0.003 0.000 2.916 188 T HA 0.636 4.981 4.350 -0.009 0.000 0.305 188 T C -1.409 173.258 174.700 -0.055 0.000 1.119 188 T CA -0.240 61.880 62.100 0.032 0.000 1.008 188 T CB 0.631 69.520 68.868 0.036 0.000 1.129 188 T HN 0.440 nan 8.240 nan 0.000 0.480 189 Y N 1.307 121.699 120.300 0.153 0.000 2.432 189 Y HA 0.314 4.859 4.550 -0.008 0.000 0.322 189 Y C 2.200 178.132 175.900 0.054 0.000 1.246 189 Y CA -0.143 58.018 58.100 0.102 0.000 1.268 189 Y CB 1.500 40.038 38.460 0.131 0.000 1.276 189 Y HN 0.822 nan 8.280 nan 0.000 0.499 190 S N -0.819 115.016 115.700 0.225 0.000 2.419 190 S HA -0.231 4.233 4.470 -0.009 0.000 0.235 190 S C 1.087 175.743 174.600 0.094 0.000 1.019 190 S CA 1.672 59.944 58.200 0.119 0.000 0.982 190 S CB -0.449 62.804 63.200 0.088 0.000 0.789 190 S HN 0.845 nan 8.310 nan 0.000 0.490 191 D N 0.366 120.831 120.400 0.108 0.000 2.349 191 D HA 0.237 4.872 4.640 -0.009 0.000 0.224 191 D C 1.454 177.791 176.300 0.062 0.000 1.029 191 D CA 0.741 54.780 54.000 0.066 0.000 0.879 191 D CB -0.620 40.207 40.800 0.044 0.000 0.906 191 D HN 0.645 nan 8.370 nan 0.000 0.528 192 G N -0.631 108.219 108.800 0.084 0.000 2.218 192 G HA2 -0.240 3.714 3.960 -0.009 0.000 0.216 192 G HA3 -0.240 3.714 3.960 -0.009 0.000 0.216 192 G C 0.392 175.321 174.900 0.048 0.000 0.994 192 G CA 0.071 45.203 45.100 0.054 0.000 0.637 192 G HN 0.415 nan 8.290 nan 0.000 0.505 193 T N 1.902 116.511 114.554 0.091 0.000 2.871 193 T HA 0.397 4.742 4.350 -0.009 0.000 0.296 193 T C 0.426 175.110 174.700 -0.026 0.000 0.998 193 T CA 0.592 62.712 62.100 0.034 0.000 1.162 193 T CB 1.125 70.091 68.868 0.164 0.000 0.947 193 T HN 0.556 nan 8.240 nan 0.000 0.536 194 R N 2.359 122.731 120.500 -0.214 0.000 2.670 194 R HA 0.500 4.834 4.340 -0.009 0.000 0.289 194 R C -1.631 174.452 176.300 -0.361 0.000 0.965 194 R CA -0.733 55.269 56.100 -0.163 0.000 0.899 194 R CB 1.092 31.355 30.300 -0.062 0.000 1.173 194 R HN 0.601 nan 8.270 nan 0.000 0.456 195 Y N 1.103 121.466 120.300 0.105 0.000 2.425 195 Y HA 0.403 4.948 4.550 -0.009 0.000 0.344 195 Y C -0.423 175.522 175.900 0.076 0.000 0.969 195 Y CA -0.813 57.359 58.100 0.121 0.000 1.052 195 Y CB 2.424 40.997 38.460 0.189 0.000 1.215 195 Y HN 0.464 nan 8.280 nan 0.000 0.451 196 E N 1.648 121.970 120.200 0.204 0.000 2.314 196 E HA 0.731 5.076 4.350 -0.009 0.000 0.272 196 E C -1.710 174.963 176.600 0.121 0.000 0.884 196 E CA -1.073 55.406 56.400 0.132 0.000 0.753 196 E CB 3.447 33.197 29.700 0.083 0.000 1.213 196 E HN 0.353 nan 8.360 nan 0.000 0.432 197 V N 1.555 121.530 119.914 0.102 0.000 3.000 197 V HA 0.661 4.775 4.120 -0.009 0.000 0.300 197 V C -1.675 174.482 176.094 0.105 0.000 1.251 197 V CA -0.241 62.119 62.300 0.101 0.000 0.972 197 V CB 2.153 34.031 31.823 0.092 0.000 1.065 197 V HN 0.859 nan 8.190 nan 0.000 0.431 198 S N 5.214 120.987 115.700 0.121 0.000 2.618 198 S HA 0.897 5.362 4.470 -0.009 0.000 0.277 198 S C -1.403 173.329 174.600 0.220 0.000 1.138 198 S CA -0.701 57.585 58.200 0.143 0.000 0.844 198 S CB 2.127 65.380 63.200 0.088 0.000 1.127 198 S HN 1.634 nan 8.310 nan 0.000 0.474 199 Y N 0.041 120.380 120.300 0.066 0.000 2.521 199 Y HA 0.490 5.035 4.550 -0.009 0.000 0.332 199 Y C -1.252 174.695 175.900 0.079 0.000 1.121 199 Y CA -0.469 57.669 58.100 0.064 0.000 1.037 199 Y CB 1.581 40.081 38.460 0.067 0.000 1.330 199 Y HN 0.979 nan 8.280 nan 0.000 0.452 200 E N 4.630 124.540 120.200 -0.482 0.000 2.167 200 E HA 0.558 4.903 4.350 -0.009 0.000 0.284 200 E C -1.883 174.593 176.600 -0.205 0.000 1.016 200 E CA -0.488 55.755 56.400 -0.262 0.000 0.817 200 E CB 1.365 30.901 29.700 -0.273 0.000 1.080 200 E HN 0.529 nan 8.360 nan 0.000 0.397 201 V N 4.105 124.102 119.914 0.137 0.000 2.851 201 V HA 0.211 4.326 4.120 -0.009 0.000 0.307 201 V C -1.658 174.551 176.094 0.192 0.000 1.129 201 V CA -0.823 61.603 62.300 0.210 0.000 0.932 201 V CB 2.298 34.320 31.823 0.331 0.000 1.024 201 V HN 0.809 nan 8.190 nan 0.000 0.426 202 D N 3.988 124.443 120.400 0.091 0.000 2.411 202 D HA 0.297 4.932 4.640 -0.009 0.000 0.225 202 D C 1.159 177.424 176.300 -0.058 0.000 1.156 202 D CA 0.288 54.308 54.000 0.034 0.000 0.874 202 D CB 1.589 42.373 40.800 -0.027 0.000 1.034 202 D HN 0.561 nan 8.370 nan 0.000 0.502 203 V N 2.540 122.388 119.914 -0.111 0.000 2.720 203 V HA -0.203 3.911 4.120 -0.009 0.000 0.256 203 V C 1.990 177.900 176.094 -0.306 0.000 1.082 203 V CA 1.139 63.320 62.300 -0.198 0.000 1.101 203 V CB -0.647 31.010 31.823 -0.277 0.000 0.693 203 V HN 0.434 nan 8.190 nan 0.000 0.479 204 R N 1.934 122.105 120.500 -0.549 0.000 2.120 204 R HA -0.068 4.266 4.340 -0.009 0.000 0.234 204 R C 2.423 178.376 176.300 -0.577 0.000 1.123 204 R CA 1.646 57.071 56.100 -1.125 0.000 0.975 204 R CB -0.500 29.068 30.300 -1.219 0.000 0.866 204 R HN 0.801 nan 8.270 nan 0.000 0.446 205 S N -0.877 114.654 115.700 -0.282 0.000 2.575 205 S HA 0.089 4.554 4.470 -0.009 0.000 0.215 205 S C 1.541 176.120 174.600 -0.034 0.000 0.966 205 S CA -0.094 58.034 58.200 -0.120 0.000 0.911 205 S CB 0.614 63.766 63.200 -0.080 0.000 0.780 205 S HN 0.011 nan 8.310 nan 0.000 0.514 206 V N 0.338 120.234 119.914 -0.030 0.000 3.151 206 V HA 0.441 4.556 4.120 -0.009 0.000 0.241 206 V C 0.430 176.563 176.094 0.065 0.000 1.173 206 V CA 0.374 62.685 62.300 0.019 0.000 1.154 206 V CB -0.022 31.806 31.823 0.008 0.000 0.898 206 V HN 0.386 nan 8.190 nan 0.000 0.473 207 L N 1.494 122.784 121.223 0.112 0.000 2.323 207 L HA 0.527 4.862 4.340 -0.009 0.000 0.265 207 L C -2.450 174.666 176.870 0.410 0.000 1.012 207 L CA -1.915 53.041 54.840 0.194 0.000 0.820 207 L CB 2.386 44.535 42.059 0.150 0.000 1.334 207 L HN 0.012 nan 8.230 nan 0.000 0.427 208 P HA 0.092 nan 4.420 nan 0.000 0.277 208 P C -0.212 177.149 177.300 0.102 0.000 1.276 208 P CA -0.242 63.007 63.100 0.248 0.000 0.788 208 P CB 0.857 32.633 31.700 0.127 0.000 1.114 209 E N -0.709 119.260 120.200 -0.384 0.000 2.110 209 E HA -0.128 4.216 4.350 -0.009 0.000 0.193 209 E C -0.064 176.318 176.600 -0.363 0.000 0.988 209 E CA 1.387 57.288 56.400 -0.831 0.000 0.804 209 E CB -0.100 29.132 29.700 -0.780 0.000 0.745 209 E HN 0.461 nan 8.360 nan 0.000 0.458 210 W N 0.717 121.950 121.300 -0.112 0.000 2.573 210 W HA 0.387 5.044 4.660 -0.005 0.000 0.326 210 W C -0.200 176.302 176.519 -0.029 0.000 1.049 210 W CA -0.743 56.572 57.345 -0.051 0.000 1.220 210 W CB 1.289 30.677 29.460 -0.119 0.000 1.373 210 W HN -0.242 nan 8.180 nan 0.000 0.507 211 V N 0.140 120.168 119.914 0.190 0.000 3.156 211 V HA 0.711 4.826 4.120 -0.009 0.000 0.310 211 V C -0.741 175.376 176.094 0.038 0.000 1.234 211 V CA -1.802 60.543 62.300 0.076 0.000 1.065 211 V CB 2.217 34.045 31.823 0.008 0.000 1.088 211 V HN 0.561 nan 8.190 nan 0.000 0.451 212 R N -0.030 120.432 120.500 -0.063 0.000 2.807 212 R HA 0.865 5.200 4.340 -0.009 0.000 0.276 212 R C -1.289 174.841 176.300 -0.284 0.000 0.979 212 R CA -0.561 55.473 56.100 -0.109 0.000 0.928 212 R CB 2.355 32.594 30.300 -0.102 0.000 1.191 212 R HN 1.024 nan 8.270 nan 0.000 0.471 213 V N -1.417 118.328 119.914 -0.281 0.000 2.864 213 V HA 1.025 5.140 4.120 -0.009 0.000 0.314 213 V C -0.008 175.846 176.094 -0.399 0.000 1.073 213 V CA -0.352 61.667 62.300 -0.469 0.000 0.956 213 V CB 1.710 33.335 31.823 -0.330 0.000 1.023 213 V HN 0.966 nan 8.190 nan 0.000 0.435 214 G N 1.495 109.763 108.800 -0.887 0.000 2.435 214 G HA2 0.634 4.589 3.960 -0.009 0.000 0.296 214 G HA3 0.634 4.589 3.960 -0.009 0.000 0.296 214 G C -2.090 172.229 174.900 -0.968 0.000 1.240 214 G CA -0.616 44.047 45.100 -0.728 0.000 0.872 214 G HN 0.742 nan 8.290 nan 0.000 0.480 215 F N -0.167 119.613 119.950 -0.283 0.000 2.588 215 F HA 0.852 5.373 4.527 -0.010 0.000 0.314 215 F C 0.389 176.242 175.800 0.087 0.000 1.069 215 F CA -0.773 57.172 58.000 -0.093 0.000 0.931 215 F CB 2.613 41.399 39.000 -0.357 0.000 1.260 215 F HN 0.550 nan 8.300 nan 0.000 0.465 216 S N 0.858 116.637 115.700 0.133 0.000 2.546 216 S HA 0.950 5.415 4.470 -0.009 0.000 0.274 216 S C -1.475 173.040 174.600 -0.140 0.000 1.121 216 S CA -0.235 57.910 58.200 -0.092 0.000 0.887 216 S CB 1.578 64.536 63.200 -0.403 0.000 1.094 216 S HN 1.147 nan 8.310 nan 0.000 0.474 217 A N 1.580 124.279 122.820 -0.201 0.000 2.612 217 A HA 0.991 5.305 4.320 -0.009 0.000 0.293 217 A C -1.001 176.383 177.584 -0.333 0.000 1.075 217 A CA -0.171 51.654 52.037 -0.355 0.000 0.680 217 A CB 1.132 19.826 19.000 -0.510 0.000 1.279 217 A HN 1.825 nan 8.150 nan 0.000 0.411 218 A N -0.004 122.579 122.820 -0.395 0.000 2.612 218 A HA 0.872 5.187 4.320 -0.009 0.000 0.293 218 A C -0.756 176.776 177.584 -0.086 0.000 1.075 218 A CA -0.223 51.702 52.037 -0.187 0.000 0.680 218 A CB 1.329 20.272 19.000 -0.096 0.000 1.279 218 A HN 1.545 nan 8.150 nan 0.000 0.411 219 S N -0.287 115.421 115.700 0.012 0.000 2.614 219 S HA 0.664 5.129 4.470 -0.009 0.000 0.288 219 S C 0.588 175.209 174.600 0.034 0.000 1.137 219 S CA -0.015 58.236 58.200 0.085 0.000 0.992 219 S CB 1.700 65.014 63.200 0.190 0.000 1.026 219 S HN 1.429 nan 8.310 nan 0.000 0.486 220 G N 1.377 110.172 108.800 -0.009 0.000 3.372 220 G HA2 0.217 4.171 3.960 -0.009 0.000 0.178 220 G HA3 0.217 4.171 3.960 -0.009 0.000 0.178 220 G C 0.580 175.477 174.900 -0.005 0.000 1.817 220 G CA -0.119 44.967 45.100 -0.022 0.000 0.996 220 G HN 0.672 nan 8.290 nan 0.000 0.559 221 E N 0.037 120.211 120.200 -0.043 0.000 2.216 221 E HA 0.009 4.354 4.350 -0.009 0.000 0.192 221 E C 0.529 177.163 176.600 0.056 0.000 0.988 221 E CA 0.420 56.826 56.400 0.010 0.000 0.834 221 E CB 0.150 29.841 29.700 -0.016 0.000 0.772 221 E HN 0.223 nan 8.360 nan 0.000 0.479 222 Q N 0.238 119.954 119.800 -0.140 0.000 2.230 222 Q HA 0.309 4.644 4.340 -0.009 0.000 0.248 222 Q C -0.623 175.331 176.000 -0.077 0.000 0.915 222 Q CA -0.303 55.349 55.803 -0.252 0.000 0.900 222 Q CB 1.144 29.542 28.738 -0.566 0.000 1.229 222 Q HN 0.107 nan 8.270 nan 0.000 0.439 223 Y N -1.892 118.360 120.300 -0.080 0.000 2.644 223 Y HA 0.670 5.214 4.550 -0.009 0.000 0.338 223 Y C -0.738 175.155 175.900 -0.011 0.000 1.119 223 Y CA -1.237 56.851 58.100 -0.020 0.000 1.060 223 Y CB 1.449 39.904 38.460 -0.009 0.000 1.294 223 Y HN 0.597 nan 8.280 nan 0.000 0.472 224 Q N -0.765 119.129 119.800 0.158 0.000 2.721 224 Q HA 0.452 4.787 4.340 -0.009 0.000 0.282 224 Q C -1.632 174.323 176.000 -0.076 0.000 0.932 224 Q CA -0.971 54.833 55.803 0.001 0.000 0.816 224 Q CB 1.712 30.381 28.738 -0.115 0.000 1.506 224 Q HN 0.907 nan 8.270 nan 0.000 0.399 225 T N -0.871 113.640 114.554 -0.072 0.000 2.913 225 T HA 0.435 4.780 4.350 -0.009 0.000 0.297 225 T C -0.585 173.990 174.700 -0.208 0.000 1.029 225 T CA -0.210 61.868 62.100 -0.036 0.000 1.104 225 T CB 0.305 69.187 68.868 0.023 0.000 0.964 225 T HN 0.615 nan 8.240 nan 0.000 0.532 226 H N 0.632 119.743 119.070 0.069 0.000 2.645 226 H HA 0.385 4.936 4.556 -0.009 0.000 0.257 226 H C -0.330 175.014 175.328 0.026 0.000 1.269 226 H CA -0.547 55.535 56.048 0.057 0.000 1.409 226 H CB 0.481 30.244 29.762 0.002 0.000 1.434 226 H HN 0.650 nan 8.280 nan 0.000 0.505 227 T N 3.646 118.283 114.554 0.139 0.000 2.738 227 T HA 0.158 4.502 4.350 -0.009 0.000 0.298 227 T C 0.045 174.804 174.700 0.099 0.000 0.962 227 T CA -0.610 61.546 62.100 0.094 0.000 0.972 227 T CB 0.425 69.351 68.868 0.098 0.000 0.928 227 T HN 0.212 nan 8.240 nan 0.000 0.474 228 L N 4.127 125.326 121.223 -0.039 0.000 2.278 228 L HA 0.354 4.689 4.340 -0.009 0.000 0.287 228 L C 0.948 177.864 176.870 0.076 0.000 1.072 228 L CA 0.310 55.087 54.840 -0.104 0.000 0.819 228 L CB 0.395 42.158 42.059 -0.493 0.000 1.176 228 L HN 0.613 nan 8.230 nan 0.000 0.435 229 E N 1.889 122.220 120.200 0.218 0.000 2.166 229 E HA 0.127 4.472 4.350 -0.009 0.000 0.192 229 E C -0.128 176.708 176.600 0.393 0.000 0.967 229 E CA 0.644 57.221 56.400 0.295 0.000 0.840 229 E CB 0.333 30.151 29.700 0.198 0.000 0.795 229 E HN 0.729 nan 8.360 nan 0.000 0.470 230 S N -0.811 115.131 115.700 0.405 0.000 2.565 230 S HA 0.546 5.011 4.470 -0.009 0.000 0.269 230 S C -2.045 172.883 174.600 0.547 0.000 1.153 230 S CA -1.052 57.358 58.200 0.351 0.000 0.835 230 S CB 1.794 65.129 63.200 0.224 0.000 1.122 230 S HN 0.222 nan 8.310 nan 0.000 0.462 231 W N 2.013 123.490 121.300 0.295 0.000 3.800 231 W HA 0.641 5.297 4.660 -0.007 0.000 0.299 231 W C -1.622 175.158 176.519 0.435 0.000 1.231 231 W CA -0.169 57.443 57.345 0.446 0.000 1.232 231 W CB 1.352 31.147 29.460 0.557 0.000 1.291 231 W HN 1.301 nan 8.180 nan 0.000 0.514 232 S N 4.766 120.654 115.700 0.313 0.000 2.536 232 S HA 0.884 5.349 4.470 -0.009 0.000 0.287 232 S C -1.639 172.831 174.600 -0.216 0.000 1.101 232 S CA -0.619 57.539 58.200 -0.069 0.000 0.950 232 S CB 2.529 65.727 63.200 -0.005 0.000 1.056 232 S HN 0.712 nan 8.310 nan 0.000 0.481 233 F N 1.594 121.041 119.950 -0.839 0.000 2.608 233 F HA 0.724 5.245 4.527 -0.010 0.000 0.309 233 F C -0.980 174.415 175.800 -0.676 0.000 1.103 233 F CA 0.034 57.569 58.000 -0.774 0.000 0.954 233 F CB 2.193 40.487 39.000 -1.177 0.000 1.267 233 F HN 1.017 nan 8.300 nan 0.000 0.444 234 T N 1.166 115.130 114.554 -0.983 0.000 2.956 234 T HA 0.747 5.092 4.350 -0.009 0.000 0.312 234 T C -1.195 173.128 174.700 -0.628 0.000 1.151 234 T CA -0.527 61.224 62.100 -0.582 0.000 1.024 234 T CB 1.354 70.032 68.868 -0.318 0.000 1.140 234 T HN 1.008 nan 8.240 nan 0.000 0.473 235 S N 1.032 116.586 115.700 -0.242 0.000 2.540 235 S HA 0.812 5.277 4.470 -0.009 0.000 0.275 235 S C -1.042 173.575 174.600 0.028 0.000 1.123 235 S CA -0.822 57.355 58.200 -0.039 0.000 0.907 235 S CB 1.983 65.279 63.200 0.160 0.000 1.081 235 S HN 0.933 nan 8.310 nan 0.000 0.476 236 T N 3.063 117.642 114.554 0.042 0.000 3.011 236 T HA 0.381 4.725 4.350 -0.009 0.000 0.303 236 T C -0.474 174.243 174.700 0.028 0.000 0.997 236 T CA -0.610 61.505 62.100 0.026 0.000 1.007 236 T CB 0.836 69.703 68.868 -0.002 0.000 1.017 236 T HN 0.682 nan 8.240 nan 0.000 0.443 237 L N 3.986 125.213 121.223 0.006 0.000 2.477 237 L HA 0.358 4.693 4.340 -0.009 0.000 0.272 237 L C -0.281 176.585 176.870 -0.007 0.000 1.157 237 L CA -0.092 54.737 54.840 -0.018 0.000 0.889 237 L CB 0.154 42.161 42.059 -0.086 0.000 1.158 237 L HN 0.409 nan 8.230 nan 0.000 0.473 238 L N 3.438 124.663 121.223 0.003 0.000 2.342 238 L HA 0.431 4.766 4.340 -0.009 0.000 0.271 238 L C 0.193 177.061 176.870 -0.002 0.000 1.008 238 L CA -0.781 54.055 54.840 -0.006 0.000 0.818 238 L CB 1.284 43.333 42.059 -0.018 0.000 1.296 238 L HN 0.589 nan 8.230 nan 0.000 0.427 239 Y N 0.914 121.210 120.300 -0.006 0.000 2.736 239 Y HA 0.411 4.956 4.550 -0.009 0.000 0.339 239 Y C 0.745 176.640 175.900 -0.009 0.000 1.301 239 Y CA -0.736 57.363 58.100 -0.002 0.000 1.676 239 Y CB -0.628 37.831 38.460 -0.001 0.000 1.725 239 Y HN 0.648 nan 8.280 nan 0.000 0.466 240 T N 0.000 114.548 114.554 -0.011 0.000 3.816 240 T HA 0.000 4.345 4.350 -0.009 0.000 0.228 240 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 240 T CB 0.000 68.844 68.868 -0.039 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658