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 2as8_1_B DATA FIRST_RESID 1 DATA SEQUENCE TNAcSINGNA PAEIDLRQMR TVTPIRMQGG cGSCWAFSGV AATESAYLAY DATA SEQUENCE RQQSLDLAEQ ELVDcASQHG cHGDTIPRGI EYIQHNGVVQ ESYYRYVARE DATA SEQUENCE QScRRPNAQR FGISNYcQIY PPNANKIREA LAQTHSAIAV IIGIKDLDAF DATA SEQUENCE RHYDGRTIIQ RDNGYQPNYH AVNIVGYSNA QGVDYWIVRN SWDTNWGDNG DATA SEQUENCE YGYFAANIDL MMIEEYPYVV IL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.614 174.700 -0.144 0.000 1.109 1 T CA 0.000 62.041 62.100 -0.098 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 N N 1.402 119.965 118.700 -0.228 0.000 2.518 2 N HA 0.589 5.311 4.740 -0.031 0.000 0.283 2 N C 0.291 175.736 175.510 -0.108 0.000 1.119 2 N CA -0.633 52.328 53.050 -0.149 0.000 0.983 2 N CB 1.212 39.610 38.487 -0.149 0.000 1.139 2 N HN 0.960 nan 8.380 nan 0.000 0.465 3 A N 1.414 124.206 122.820 -0.047 0.000 2.462 3 A HA 0.167 4.469 4.320 -0.031 0.000 0.243 3 A C 0.171 177.757 177.584 0.003 0.000 1.076 3 A CA -0.493 51.555 52.037 0.019 0.000 0.773 3 A CB 0.030 19.084 19.000 0.089 0.000 1.010 3 A HN 0.775 nan 8.150 nan 0.000 0.493 4 c N 1.190 119.801 118.600 0.017 0.000 2.657 4 c HA 0.438 4.990 4.570 -0.031 0.000 0.404 4 c C 1.437 175.537 174.090 0.016 0.000 1.291 4 c CA 0.022 56.358 56.329 0.012 0.000 2.218 4 c CB 0.572 43.095 42.510 0.023 0.000 2.687 4 c HN 0.824 nan 8.230 nan 0.000 0.634 5 S N 1.539 117.246 115.700 0.011 0.000 2.062 5 S HA 0.459 4.910 4.470 -0.031 0.000 0.163 5 S C -0.489 174.121 174.600 0.016 0.000 1.612 5 S CA -0.464 57.743 58.200 0.011 0.000 1.251 5 S CB -0.754 62.450 63.200 0.005 0.000 1.174 5 S HN 0.576 nan 8.310 nan 0.000 0.428 6 I N 0.756 121.339 120.570 0.023 0.000 2.460 6 I HA 0.699 4.850 4.170 -0.031 0.000 0.298 6 I C -0.687 175.448 176.117 0.031 0.000 0.989 6 I CA -0.633 60.686 61.300 0.032 0.000 1.173 6 I CB 1.266 39.294 38.000 0.047 0.000 1.338 6 I HN 0.071 nan 8.210 nan 0.000 0.456 7 N N 4.402 123.121 118.700 0.032 0.000 2.372 7 N HA 0.811 5.533 4.740 -0.031 0.000 0.291 7 N C -0.386 175.150 175.510 0.042 0.000 1.024 7 N CA -0.440 52.629 53.050 0.031 0.000 0.873 7 N CB 2.060 40.561 38.487 0.023 0.000 1.206 7 N HN 1.084 nan 8.380 nan 0.000 0.486 8 G N 0.730 109.558 108.800 0.047 0.000 2.660 8 G HA2 0.346 4.287 3.960 -0.031 0.000 0.290 8 G HA3 0.346 4.287 3.960 -0.031 0.000 0.290 8 G C -1.516 173.419 174.900 0.058 0.000 1.432 8 G CA -0.610 44.526 45.100 0.060 0.000 0.807 8 G HN 0.379 nan 8.290 nan 0.000 0.485 9 N N 0.290 119.030 118.700 0.068 0.000 2.479 9 N HA 0.568 5.290 4.740 -0.031 0.000 0.261 9 N C -0.341 175.224 175.510 0.093 0.000 0.979 9 N CA -0.294 52.794 53.050 0.063 0.000 0.930 9 N CB 1.968 40.484 38.487 0.050 0.000 1.172 9 N HN 0.774 nan 8.380 nan 0.000 0.499 10 A N 3.635 126.513 122.820 0.097 0.000 2.279 10 A HA 0.513 4.814 4.320 -0.031 0.000 0.306 10 A C -1.635 176.045 177.584 0.161 0.000 1.300 10 A CA -0.893 51.242 52.037 0.162 0.000 0.925 10 A CB -0.041 19.023 19.000 0.107 0.000 1.152 10 A HN 0.426 nan 8.150 nan 0.000 0.544 11 P HA 0.329 nan 4.420 nan 0.000 0.286 11 P C 1.016 178.420 177.300 0.173 0.000 1.293 11 P CA 0.161 63.330 63.100 0.116 0.000 0.770 11 P CB 0.664 32.397 31.700 0.054 0.000 1.206 12 A N -0.606 122.266 122.820 0.086 0.000 2.019 12 A HA -0.088 4.214 4.320 -0.031 0.000 0.219 12 A C 0.917 178.547 177.584 0.078 0.000 1.164 12 A CA 1.521 53.611 52.037 0.088 0.000 0.644 12 A CB -0.765 18.245 19.000 0.015 0.000 0.805 12 A HN 0.769 nan 8.150 nan 0.000 0.449 13 E N -1.934 118.205 120.200 -0.101 0.000 2.372 13 E HA 0.697 5.029 4.350 -0.031 0.000 0.279 13 E C -1.467 174.796 176.600 -0.562 0.000 0.946 13 E CA -0.819 55.321 56.400 -0.434 0.000 0.769 13 E CB 1.193 30.723 29.700 -0.284 0.000 1.230 13 E HN 0.112 nan 8.360 nan 0.000 0.442 14 I N 1.749 121.769 120.570 -0.916 0.000 2.582 14 I HA 0.365 4.516 4.170 -0.031 0.000 0.292 14 I C -1.460 174.420 176.117 -0.395 0.000 1.066 14 I CA -0.851 60.110 61.300 -0.565 0.000 1.053 14 I CB 2.221 39.923 38.000 -0.496 0.000 1.241 14 I HN 0.582 nan 8.210 nan 0.000 0.421 15 D N 6.449 126.701 120.400 -0.246 0.000 2.402 15 D HA 0.309 4.930 4.640 -0.031 0.000 0.252 15 D C 0.504 176.725 176.300 -0.131 0.000 1.294 15 D CA -0.371 53.540 54.000 -0.148 0.000 0.948 15 D CB 1.539 42.271 40.800 -0.113 0.000 1.202 15 D HN 0.411 nan 8.370 nan 0.000 0.561 16 L N 2.776 123.941 121.223 -0.096 0.000 2.362 16 L HA -0.045 4.277 4.340 -0.031 0.000 0.219 16 L C 2.208 179.043 176.870 -0.057 0.000 1.134 16 L CA 0.630 55.427 54.840 -0.073 0.000 0.807 16 L CB -0.051 42.002 42.059 -0.011 0.000 0.927 16 L HN 0.227 nan 8.230 nan 0.000 0.447 17 R N 0.137 120.581 120.500 -0.093 0.000 2.092 17 R HA -0.207 4.114 4.340 -0.031 0.000 0.231 17 R C 2.292 178.554 176.300 -0.063 0.000 1.119 17 R CA 1.488 57.529 56.100 -0.099 0.000 0.970 17 R CB -0.267 29.907 30.300 -0.211 0.000 0.864 17 R HN 0.344 nan 8.270 nan 0.000 0.440 18 Q N 1.015 120.772 119.800 -0.072 0.000 2.079 18 Q HA -0.069 4.253 4.340 -0.031 0.000 0.200 18 Q C 1.861 177.831 176.000 -0.049 0.000 0.974 18 Q CA 1.546 57.315 55.803 -0.057 0.000 0.840 18 Q CB -0.061 28.637 28.738 -0.067 0.000 0.898 18 Q HN 0.257 nan 8.270 nan 0.000 0.430 19 M N -0.095 119.464 119.600 -0.068 0.000 2.549 19 M HA 0.037 4.499 4.480 -0.031 0.000 0.260 19 M C -0.117 176.172 176.300 -0.018 0.000 1.076 19 M CA 0.923 56.190 55.300 -0.055 0.000 1.090 19 M CB 0.039 32.573 32.600 -0.111 0.000 1.418 19 M HN 0.194 nan 8.290 nan 0.000 0.486 20 R N -0.120 120.372 120.500 -0.013 0.000 3.531 20 R HA -0.125 4.197 4.340 -0.031 0.000 0.280 20 R C 0.360 176.675 176.300 0.024 0.000 1.130 20 R CA 0.952 57.057 56.100 0.009 0.000 0.757 20 R CB -2.943 27.365 30.300 0.013 0.000 1.218 20 R HN 0.544 nan 8.270 nan 0.000 0.454 21 T N -3.207 111.362 114.554 0.024 0.000 3.214 21 T HA 0.418 4.750 4.350 -0.031 0.000 0.264 21 T C 0.508 175.247 174.700 0.066 0.000 1.012 21 T CA 0.165 62.292 62.100 0.046 0.000 0.901 21 T CB 0.391 69.288 68.868 0.048 0.000 1.070 21 T HN 0.227 nan 8.240 nan 0.000 0.561 22 V N -0.788 119.168 119.914 0.070 0.000 2.735 22 V HA 0.829 4.931 4.120 -0.031 0.000 0.310 22 V C 0.264 176.416 176.094 0.095 0.000 1.061 22 V CA -0.906 61.454 62.300 0.101 0.000 0.913 22 V CB 1.127 33.042 31.823 0.155 0.000 1.005 22 V HN 0.439 nan 8.190 nan 0.000 0.428 23 T N 1.609 116.215 114.554 0.086 0.000 2.754 23 T HA 0.541 4.873 4.350 -0.031 0.000 0.286 23 T C -2.380 172.376 174.700 0.094 0.000 0.997 23 T CA -1.186 60.954 62.100 0.066 0.000 0.982 23 T CB 0.244 69.130 68.868 0.029 0.000 1.027 23 T HN 0.719 nan 8.240 nan 0.000 0.529 24 P HA 0.181 nan 4.420 nan 0.000 0.266 24 P C 0.135 177.478 177.300 0.070 0.000 1.195 24 P CA -0.586 62.565 63.100 0.086 0.000 0.768 24 P CB 0.155 31.892 31.700 0.061 0.000 0.838 25 I N 3.265 123.876 120.570 0.068 0.000 2.826 25 I HA -0.090 4.062 4.170 -0.031 0.000 0.295 25 I C 1.320 177.443 176.117 0.010 0.000 1.213 25 I CA 0.913 62.210 61.300 -0.005 0.000 1.436 25 I CB -0.317 37.660 38.000 -0.038 0.000 1.348 25 I HN 0.351 nan 8.210 nan 0.000 0.570 26 R N 5.635 126.133 120.500 -0.003 0.000 2.810 26 R HA 0.676 4.998 4.340 -0.031 0.000 0.245 26 R C -0.591 175.661 176.300 -0.079 0.000 1.168 26 R CA -1.171 54.943 56.100 0.023 0.000 1.096 26 R CB 1.017 31.425 30.300 0.180 0.000 1.259 26 R HN 0.475 nan 8.270 nan 0.000 0.518 27 M N 1.204 120.740 119.600 -0.107 0.000 2.213 27 M HA 0.165 4.627 4.480 -0.031 0.000 0.286 27 M C 0.316 176.411 176.300 -0.340 0.000 1.008 27 M CA -0.072 55.119 55.300 -0.182 0.000 0.937 27 M CB 1.766 34.349 32.600 -0.029 0.000 1.600 27 M HN 0.598 nan 8.290 nan 0.000 0.450 28 Q N 3.763 123.233 119.800 -0.550 0.000 2.402 28 Q HA 0.435 4.757 4.340 -0.031 0.000 0.206 28 Q C 0.893 176.934 176.000 0.068 0.000 0.919 28 Q CA 0.484 55.970 55.803 -0.528 0.000 0.923 28 Q CB 0.091 28.372 28.738 -0.761 0.000 1.048 28 Q HN 1.091 nan 8.270 nan 0.000 0.515 29 G N 0.954 109.747 108.800 -0.011 0.000 2.575 29 G HA2 -0.331 3.610 3.960 -0.031 0.000 0.267 29 G HA3 -0.331 3.610 3.960 -0.031 0.000 0.267 29 G C 0.344 175.223 174.900 -0.034 0.000 1.264 29 G CA -0.317 44.778 45.100 -0.007 0.000 0.935 29 G HN 0.719 nan 8.290 nan 0.000 0.568 30 G N -0.646 108.139 108.800 -0.025 0.000 3.581 30 G HA2 0.488 4.429 3.960 -0.031 0.000 0.255 30 G HA3 0.488 4.429 3.960 -0.031 0.000 0.255 30 G C 0.174 175.079 174.900 0.008 0.000 1.121 30 G CA 1.165 46.250 45.100 -0.025 0.000 1.739 30 G HN 1.699 nan 8.290 nan 0.000 0.646 31 c N 0.459 119.081 118.600 0.037 0.000 2.481 31 c HA 0.701 5.253 4.570 -0.031 0.000 0.324 31 c C 0.970 175.104 174.090 0.073 0.000 1.170 31 c CA -0.337 56.018 56.329 0.043 0.000 1.361 31 c CB 0.815 43.369 42.510 0.073 0.000 1.977 31 c HN 0.436 nan 8.230 nan 0.000 0.459 32 G N 4.252 113.086 108.800 0.057 0.000 3.102 32 G HA2 0.305 4.247 3.960 -0.031 0.000 0.264 32 G HA3 0.305 4.247 3.960 -0.031 0.000 0.264 32 G C 0.818 175.848 174.900 0.217 0.000 0.788 32 G CA 0.465 45.620 45.100 0.091 0.000 2.029 32 G HN 1.316 nan 8.290 nan 0.000 0.608 33 S N -1.111 114.691 115.700 0.170 0.000 2.568 33 S HA -0.057 4.395 4.470 -0.031 0.000 0.232 33 S C 2.112 176.647 174.600 -0.108 0.000 0.975 33 S CA 0.270 58.513 58.200 0.072 0.000 0.949 33 S CB -0.708 62.605 63.200 0.189 0.000 0.829 33 S HN 0.735 nan 8.310 nan 0.000 0.479 34 C N 1.097 120.397 119.300 -0.000 0.000 2.410 34 C HA -0.024 4.418 4.460 -0.031 0.000 0.281 34 C C 2.681 177.659 174.990 -0.020 0.000 1.318 34 C CA 0.215 59.212 59.018 -0.036 0.000 1.776 34 C CB -2.141 25.512 27.740 -0.145 0.000 1.942 34 C HN 0.874 nan 8.230 nan 0.000 0.508 35 W N 2.812 124.111 121.300 -0.003 0.000 2.321 35 W HA -0.105 4.535 4.660 -0.032 0.000 0.306 35 W C 2.158 178.647 176.519 -0.050 0.000 1.217 35 W CA 1.685 59.007 57.345 -0.038 0.000 1.257 35 W CB -1.565 27.861 29.460 -0.057 0.000 1.145 35 W HN 0.456 nan 8.180 nan 0.000 0.509 36 A N 0.690 122.775 122.820 -1.225 0.000 1.897 36 A HA -0.036 4.265 4.320 -0.031 0.000 0.215 36 A C 1.927 179.127 177.584 -0.639 0.000 1.181 36 A CA 1.310 52.651 52.037 -1.160 0.000 0.620 36 A CB -1.431 16.616 19.000 -1.588 0.000 0.821 36 A HN 0.215 nan 8.150 nan 0.000 0.443 37 F N 0.151 119.795 119.950 -0.510 0.000 2.161 37 F HA -0.174 4.334 4.527 -0.032 0.000 0.300 37 F C 2.973 178.633 175.800 -0.233 0.000 1.089 37 F CA 1.645 59.438 58.000 -0.345 0.000 1.282 37 F CB -0.260 38.551 39.000 -0.315 0.000 1.010 37 F HN 0.267 nan 8.300 nan 0.000 0.485 38 S N -0.176 115.505 115.700 -0.033 0.000 2.355 38 S HA -0.101 4.350 4.470 -0.031 0.000 0.222 38 S C 2.432 177.010 174.600 -0.037 0.000 1.031 38 S CA 1.387 59.577 58.200 -0.017 0.000 0.993 38 S CB -0.930 62.278 63.200 0.012 0.000 0.859 38 S HN 0.403 nan 8.310 nan 0.000 0.453 39 G N 0.747 109.496 108.800 -0.085 0.000 2.421 39 G HA2 -0.131 3.811 3.960 -0.031 0.000 0.216 39 G HA3 -0.131 3.811 3.960 -0.031 0.000 0.216 39 G C 1.492 176.335 174.900 -0.095 0.000 1.171 39 G CA 1.065 46.110 45.100 -0.091 0.000 0.775 39 G HN 0.457 nan 8.290 nan 0.000 0.543 40 V N 1.459 121.273 119.914 -0.167 0.000 2.407 40 V HA -0.111 3.991 4.120 -0.031 0.000 0.248 40 V C 3.299 179.343 176.094 -0.085 0.000 1.055 40 V CA 1.983 64.187 62.300 -0.160 0.000 1.049 40 V CB -0.661 30.981 31.823 -0.301 0.000 0.662 40 V HN 0.478 nan 8.190 nan 0.000 0.455 41 A N -0.100 122.684 122.820 -0.060 0.000 1.898 41 A HA -0.075 4.226 4.320 -0.031 0.000 0.216 41 A C 2.430 180.037 177.584 0.039 0.000 1.181 41 A CA 1.880 53.916 52.037 -0.001 0.000 0.620 41 A CB -0.725 18.287 19.000 0.020 0.000 0.819 41 A HN 0.557 nan 8.150 nan 0.000 0.442 42 A N -0.885 121.959 122.820 0.041 0.000 1.940 42 A HA -0.102 4.199 4.320 -0.031 0.000 0.219 42 A C 2.307 179.951 177.584 0.100 0.000 1.176 42 A CA 2.367 54.450 52.037 0.077 0.000 0.631 42 A CB -1.217 17.831 19.000 0.079 0.000 0.814 42 A HN 0.434 nan 8.150 nan 0.000 0.446 43 T N -0.157 114.447 114.554 0.085 0.000 2.701 43 T HA -0.124 4.208 4.350 -0.031 0.000 0.263 43 T C 1.790 176.626 174.700 0.226 0.000 1.040 43 T CA 1.577 63.769 62.100 0.152 0.000 1.147 43 T CB -0.293 68.648 68.868 0.122 0.000 0.865 43 T HN 0.647 nan 8.240 nan 0.000 0.426 44 E N 0.853 121.116 120.200 0.105 0.000 2.097 44 E HA -0.145 4.187 4.350 -0.031 0.000 0.196 44 E C 2.468 179.154 176.600 0.142 0.000 1.000 44 E CA 1.241 57.688 56.400 0.078 0.000 0.804 44 E CB -0.199 29.497 29.700 -0.008 0.000 0.740 44 E HN 0.303 nan 8.360 nan 0.000 0.454 45 S N 0.092 115.868 115.700 0.127 0.000 2.356 45 S HA -0.191 4.261 4.470 -0.031 0.000 0.223 45 S C 2.083 176.782 174.600 0.165 0.000 1.032 45 S CA 1.189 59.467 58.200 0.130 0.000 1.005 45 S CB -0.188 63.082 63.200 0.117 0.000 0.867 45 S HN 0.359 nan 8.310 nan 0.000 0.449 46 A N 0.087 123.026 122.820 0.198 0.000 1.883 46 A HA -0.086 4.216 4.320 -0.031 0.000 0.217 46 A C 1.935 179.651 177.584 0.220 0.000 1.186 46 A CA 1.815 53.995 52.037 0.239 0.000 0.624 46 A CB -1.267 17.834 19.000 0.169 0.000 0.822 46 A HN 0.684 nan 8.150 nan 0.000 0.444 47 Y N -0.082 120.293 120.300 0.126 0.000 2.165 47 Y HA -0.204 4.327 4.550 -0.031 0.000 0.286 47 Y C 2.273 178.222 175.900 0.081 0.000 1.155 47 Y CA 1.758 59.916 58.100 0.096 0.000 1.164 47 Y CB -0.380 38.098 38.460 0.031 0.000 0.978 47 Y HN 0.210 nan 8.280 nan 0.000 0.513 48 L N -1.168 120.180 121.223 0.208 0.000 2.017 48 L HA -0.256 4.066 4.340 -0.031 0.000 0.208 48 L C 2.661 179.573 176.870 0.071 0.000 1.073 48 L CA 1.199 56.110 54.840 0.118 0.000 0.745 48 L CB -0.791 41.321 42.059 0.088 0.000 0.894 48 L HN 0.228 nan 8.230 nan 0.000 0.432 49 A N -1.184 121.665 122.820 0.049 0.000 1.930 49 A HA -0.195 4.106 4.320 -0.031 0.000 0.217 49 A C 1.900 179.323 177.584 -0.268 0.000 1.175 49 A CA 1.497 53.467 52.037 -0.111 0.000 0.627 49 A CB -0.542 18.359 19.000 -0.165 0.000 0.815 49 A HN 0.424 nan 8.150 nan 0.000 0.443 50 Y N -1.626 118.678 120.300 0.007 0.000 2.500 50 Y HA 0.180 4.711 4.550 -0.032 0.000 0.284 50 Y C 2.319 178.213 175.900 -0.010 0.000 1.118 50 Y CA 0.657 58.743 58.100 -0.024 0.000 1.241 50 Y CB 0.384 38.805 38.460 -0.065 0.000 1.171 50 Y HN 0.125 nan 8.280 nan 0.000 0.540 51 R N -0.088 120.501 120.500 0.148 0.000 2.437 51 R HA 0.122 4.444 4.340 -0.031 0.000 0.257 51 R C 0.034 176.403 176.300 0.114 0.000 0.927 51 R CA 0.123 56.299 56.100 0.126 0.000 1.078 51 R CB 0.334 30.722 30.300 0.146 0.000 1.161 51 R HN 0.242 nan 8.270 nan 0.000 0.529 52 Q N 1.099 120.955 119.800 0.094 0.000 2.461 52 Q HA -0.244 4.078 4.340 -0.031 0.000 0.273 52 Q C -0.491 175.558 176.000 0.082 0.000 1.163 52 Q CA 0.888 56.734 55.803 0.072 0.000 0.929 52 Q CB -1.158 27.610 28.738 0.051 0.000 1.334 52 Q HN 0.398 nan 8.270 nan 0.000 0.499 53 Q N 0.489 120.359 119.800 0.116 0.000 2.341 53 Q HA 0.447 4.768 4.340 -0.031 0.000 0.268 53 Q C -1.074 174.959 176.000 0.056 0.000 1.013 53 Q CA -0.221 55.645 55.803 0.105 0.000 0.798 53 Q CB 1.756 30.607 28.738 0.188 0.000 1.253 53 Q HN 0.132 nan 8.270 nan 0.000 0.457 54 S N 4.700 120.402 115.700 0.002 0.000 2.452 54 S HA 0.524 4.976 4.470 -0.031 0.000 0.284 54 S C -0.953 173.577 174.600 -0.118 0.000 1.171 54 S CA -0.490 57.691 58.200 -0.032 0.000 1.064 54 S CB 0.279 63.472 63.200 -0.011 0.000 0.967 54 S HN 0.559 nan 8.310 nan 0.000 0.484 55 L N 4.079 125.197 121.223 -0.176 0.000 2.354 55 L HA 0.637 4.959 4.340 -0.031 0.000 0.264 55 L C -0.723 176.022 176.870 -0.209 0.000 1.008 55 L CA -0.464 54.194 54.840 -0.304 0.000 0.819 55 L CB 2.096 43.814 42.059 -0.569 0.000 1.339 55 L HN 0.658 nan 8.230 nan 0.000 0.420 56 D N 2.673 122.956 120.400 -0.196 0.000 2.454 56 D HA 0.404 5.026 4.640 -0.031 0.000 0.247 56 D C -0.969 175.241 176.300 -0.150 0.000 1.129 56 D CA -0.179 53.740 54.000 -0.135 0.000 0.877 56 D CB 0.600 41.356 40.800 -0.072 0.000 1.082 56 D HN 0.316 nan 8.370 nan 0.000 0.537 57 L N 1.439 122.553 121.223 -0.182 0.000 2.399 57 L HA 0.655 4.976 4.340 -0.031 0.000 0.265 57 L C 0.707 177.474 176.870 -0.172 0.000 1.089 57 L CA -1.243 53.497 54.840 -0.167 0.000 0.802 57 L CB 1.480 43.428 42.059 -0.186 0.000 1.180 57 L HN 0.412 nan 8.230 nan 0.000 0.454 58 A N 1.135 123.874 122.820 -0.136 0.000 2.527 58 A HA 0.257 4.559 4.320 -0.031 0.000 0.313 58 A C 0.702 178.076 177.584 -0.350 0.000 1.410 58 A CA -0.412 51.514 52.037 -0.185 0.000 1.060 58 A CB 0.063 19.008 19.000 -0.092 0.000 1.137 58 A HN 0.866 nan 8.150 nan 0.000 0.542 59 E N 1.064 120.971 120.200 -0.487 0.000 2.110 59 E HA -0.229 4.103 4.350 -0.031 0.000 0.193 59 E C 1.872 178.192 176.600 -0.467 0.000 0.988 59 E CA 1.582 57.569 56.400 -0.689 0.000 0.804 59 E CB -0.038 28.859 29.700 -1.339 0.000 0.745 59 E HN 0.816 nan 8.360 nan 0.000 0.458 60 Q N 0.755 120.388 119.800 -0.279 0.000 2.181 60 Q HA -0.214 4.107 4.340 -0.031 0.000 0.205 60 Q C 1.874 177.464 176.000 -0.683 0.000 0.980 60 Q CA 1.795 57.431 55.803 -0.278 0.000 0.862 60 Q CB -0.088 28.544 28.738 -0.176 0.000 0.905 60 Q HN 0.426 nan 8.270 nan 0.000 0.429 61 E N -1.075 118.551 120.200 -0.958 0.000 2.077 61 E HA -0.190 4.141 4.350 -0.031 0.000 0.193 61 E C 1.518 177.798 176.600 -0.535 0.000 0.989 61 E CA 1.047 56.926 56.400 -0.867 0.000 0.800 61 E CB -0.028 29.392 29.700 -0.467 0.000 0.746 61 E HN 0.314 nan 8.360 nan 0.000 0.452 62 L N 0.172 121.090 121.223 -0.508 0.000 2.017 62 L HA -0.167 4.155 4.340 -0.031 0.000 0.208 62 L C 2.430 179.160 176.870 -0.233 0.000 1.073 62 L CA 1.033 55.579 54.840 -0.491 0.000 0.745 62 L CB -0.797 40.938 42.059 -0.541 0.000 0.894 62 L HN 0.088 nan 8.230 nan 0.000 0.432 63 V N -0.233 119.547 119.914 -0.224 0.000 2.287 63 V HA -0.320 3.781 4.120 -0.031 0.000 0.248 63 V C 2.116 178.226 176.094 0.025 0.000 1.053 63 V CA 2.076 64.390 62.300 0.024 0.000 1.027 63 V CB -0.547 31.279 31.823 0.005 0.000 0.646 63 V HN 0.430 nan 8.190 nan 0.000 0.447 64 D N -1.308 119.052 120.400 -0.066 0.000 2.162 64 D HA -0.061 4.561 4.640 -0.031 0.000 0.203 64 D C 1.987 178.274 176.300 -0.023 0.000 0.967 64 D CA 1.421 55.418 54.000 -0.005 0.000 0.840 64 D CB -0.137 40.712 40.800 0.081 0.000 0.972 64 D HN 0.482 nan 8.370 nan 0.000 0.482 65 c N 0.156 118.683 118.600 -0.120 0.000 2.487 65 c HA 0.403 4.954 4.570 -0.031 0.000 0.311 65 c C 2.605 176.584 174.090 -0.185 0.000 1.367 65 c CA 0.302 56.561 56.329 -0.117 0.000 1.865 65 c CB -0.409 42.035 42.510 -0.109 0.000 2.277 65 c HN 0.301 nan 8.230 nan 0.000 0.521 66 A N -0.277 122.306 122.820 -0.395 0.000 2.072 66 A HA 0.168 4.470 4.320 -0.031 0.000 0.216 66 A C 1.255 178.775 177.584 -0.106 0.000 1.156 66 A CA 1.168 53.057 52.037 -0.248 0.000 0.701 66 A CB -0.181 18.631 19.000 -0.313 0.000 0.816 66 A HN 0.458 nan 8.150 nan 0.000 0.458 67 S N -1.422 114.214 115.700 -0.106 0.000 2.532 67 S HA 0.387 4.839 4.470 -0.031 0.000 0.301 67 S C 0.465 174.912 174.600 -0.254 0.000 1.083 67 S CA -0.628 57.418 58.200 -0.256 0.000 1.025 67 S CB 1.081 64.118 63.200 -0.271 0.000 1.056 67 S HN 0.313 nan 8.310 nan 0.000 0.494 68 Q N 1.711 121.245 119.800 -0.444 0.000 2.378 68 Q HA 0.016 4.337 4.340 -0.031 0.000 0.205 68 Q C -0.353 175.498 176.000 -0.247 0.000 0.954 68 Q CA 0.918 56.518 55.803 -0.338 0.000 0.901 68 Q CB -0.157 28.379 28.738 -0.337 0.000 0.981 68 Q HN 0.876 nan 8.270 nan 0.000 0.483 69 H N -4.090 114.972 119.070 -0.013 0.000 3.080 69 H HA 0.398 4.935 4.556 -0.031 0.000 0.211 69 H C 0.877 176.221 175.328 0.026 0.000 1.359 69 H CA -0.126 55.956 56.048 0.057 0.000 1.322 69 H CB -0.542 29.281 29.762 0.101 0.000 2.164 69 H HN 0.003 nan 8.280 nan 0.000 0.526 70 G N -0.352 108.538 108.800 0.150 0.000 2.448 70 G HA2 -0.206 3.736 3.960 -0.031 0.000 0.219 70 G HA3 -0.206 3.736 3.960 -0.031 0.000 0.219 70 G C 0.982 176.094 174.900 0.353 0.000 1.127 70 G CA 0.972 46.278 45.100 0.343 0.000 0.766 70 G HN 0.600 nan 8.290 nan 0.000 0.552 71 c N 0.126 118.733 118.600 0.012 0.000 2.626 71 c HA 0.291 4.843 4.570 -0.031 0.000 0.266 71 c C 0.942 174.796 174.090 -0.392 0.000 1.317 71 c CA -0.194 56.026 56.329 -0.180 0.000 1.716 71 c CB -1.332 40.976 42.510 -0.337 0.000 1.819 71 c HN 0.567 nan 8.230 nan 0.000 0.578 72 H N -0.274 118.894 119.070 0.165 0.000 2.549 72 H HA 0.443 4.980 4.556 -0.031 0.000 0.253 72 H C 0.890 176.197 175.328 -0.035 0.000 1.170 72 H CA 0.610 56.681 56.048 0.039 0.000 0.943 72 H CB 0.099 29.841 29.762 -0.033 0.000 1.849 72 H HN 0.364 nan 8.280 nan 0.000 0.603 73 G N 0.526 109.394 108.800 0.115 0.000 2.692 73 G HA2 -0.033 3.909 3.960 -0.031 0.000 0.686 73 G HA3 -0.033 3.909 3.960 -0.031 0.000 0.686 73 G C -1.386 173.297 174.900 -0.362 0.000 1.243 73 G CA -0.375 44.706 45.100 -0.032 0.000 0.782 73 G HN 0.346 nan 8.290 nan 0.000 0.625 74 D N -1.401 118.514 120.400 -0.809 0.000 2.779 74 D HA 0.649 5.270 4.640 -0.031 0.000 0.331 74 D C 0.674 176.629 176.300 -0.574 0.000 1.331 74 D CA 0.469 53.930 54.000 -0.899 0.000 0.866 74 D CB 1.376 41.130 40.800 -1.742 0.000 1.409 74 D HN 1.047 nan 8.370 nan 0.000 0.486 75 T N -0.886 113.410 114.554 -0.430 0.000 2.899 75 T HA 0.404 4.735 4.350 -0.031 0.000 0.284 75 T C 1.980 176.619 174.700 -0.101 0.000 1.004 75 T CA -0.440 61.524 62.100 -0.227 0.000 1.043 75 T CB 0.624 69.361 68.868 -0.217 0.000 1.013 75 T HN 0.362 nan 8.240 nan 0.000 0.518 76 I N 1.831 122.337 120.570 -0.107 0.000 2.179 76 I HA -0.025 4.126 4.170 -0.031 0.000 0.242 76 I C -0.640 175.292 176.117 -0.310 0.000 1.088 76 I CA 0.827 62.038 61.300 -0.148 0.000 1.357 76 I CB -1.216 36.642 38.000 -0.236 0.000 1.051 76 I HN 0.539 nan 8.210 nan 0.000 0.409 77 P HA -0.201 nan 4.420 nan 0.000 0.217 77 P C 1.484 178.626 177.300 -0.264 0.000 1.148 77 P CA 1.307 64.135 63.100 -0.455 0.000 0.828 77 P CB -0.052 31.504 31.700 -0.240 0.000 0.783 78 R N -0.048 120.361 120.500 -0.152 0.000 2.103 78 R HA -0.110 4.212 4.340 -0.031 0.000 0.242 78 R C 2.266 178.605 176.300 0.065 0.000 1.142 78 R CA 2.286 58.340 56.100 -0.077 0.000 0.960 78 R CB -1.477 28.693 30.300 -0.217 0.000 0.858 78 R HN 0.192 nan 8.270 nan 0.000 0.439 79 G N -0.210 108.697 108.800 0.179 0.000 2.396 79 G HA2 -0.115 3.827 3.960 -0.031 0.000 0.214 79 G HA3 -0.115 3.827 3.960 -0.031 0.000 0.214 79 G C 1.515 176.418 174.900 0.006 0.000 1.166 79 G CA 0.688 45.910 45.100 0.203 0.000 0.793 79 G HN 0.310 nan 8.290 nan 0.000 0.533 80 I N 0.720 121.187 120.570 -0.172 0.000 2.226 80 I HA -0.137 4.015 4.170 -0.031 0.000 0.245 80 I C 2.696 178.611 176.117 -0.336 0.000 1.100 80 I CA 1.142 62.257 61.300 -0.309 0.000 1.374 80 I CB -0.221 37.439 38.000 -0.567 0.000 1.057 80 I HN 0.240 nan 8.210 nan 0.000 0.413 81 E N -0.020 119.964 120.200 -0.360 0.000 2.150 81 E HA -0.259 4.072 4.350 -0.031 0.000 0.193 81 E C 2.046 178.562 176.600 -0.139 0.000 0.985 81 E CA 1.207 57.441 56.400 -0.276 0.000 0.814 81 E CB -0.209 29.435 29.700 -0.092 0.000 0.752 81 E HN 0.519 nan 8.360 nan 0.000 0.466 82 Y N 1.404 121.651 120.300 -0.089 0.000 2.181 82 Y HA -0.223 4.308 4.550 -0.031 0.000 0.288 82 Y C 1.987 177.862 175.900 -0.042 0.000 1.146 82 Y CA 1.493 59.585 58.100 -0.013 0.000 1.164 82 Y CB -0.084 38.384 38.460 0.013 0.000 0.982 82 Y HN -0.070 nan 8.280 nan 0.000 0.515 83 I N 0.185 120.778 120.570 0.039 0.000 2.226 83 I HA -0.342 3.810 4.170 -0.031 0.000 0.245 83 I C 2.641 178.693 176.117 -0.108 0.000 1.100 83 I CA 1.754 63.045 61.300 -0.015 0.000 1.374 83 I CB -0.547 37.467 38.000 0.024 0.000 1.057 83 I HN 0.349 nan 8.210 nan 0.000 0.413 84 Q N 0.359 120.048 119.800 -0.185 0.000 2.030 84 Q HA -0.253 4.069 4.340 -0.031 0.000 0.204 84 Q C 2.193 178.055 176.000 -0.228 0.000 0.986 84 Q CA 1.755 57.414 55.803 -0.240 0.000 0.843 84 Q CB 0.002 28.504 28.738 -0.392 0.000 0.904 84 Q HN 0.567 nan 8.270 nan 0.000 0.420 85 H N -0.748 118.255 119.070 -0.111 0.000 2.482 85 H HA 0.121 4.658 4.556 -0.031 0.000 0.286 85 H C 1.075 176.285 175.328 -0.196 0.000 1.017 85 H CA 0.884 56.855 56.048 -0.130 0.000 1.322 85 H CB 0.405 30.097 29.762 -0.118 0.000 1.426 85 H HN 0.382 nan 8.280 nan 0.000 0.546 86 N N -0.354 118.213 118.700 -0.223 0.000 2.297 86 N HA 0.109 4.830 4.740 -0.031 0.000 0.208 86 N C 0.831 176.215 175.510 -0.210 0.000 1.176 86 N CA 0.780 53.646 53.050 -0.306 0.000 0.882 86 N CB 2.279 40.339 38.487 -0.712 0.000 1.134 86 N HN 0.277 nan 8.380 nan 0.000 0.489 87 G N 1.533 110.233 108.800 -0.165 0.000 2.888 87 G HA2 -0.194 3.747 3.960 -0.031 0.000 0.441 87 G HA3 -0.194 3.747 3.960 -0.031 0.000 0.441 87 G C -0.884 174.021 174.900 0.008 0.000 1.461 87 G CA -0.166 44.905 45.100 -0.049 0.000 0.897 87 G HN 0.241 nan 8.290 nan 0.000 0.547 88 V N 0.775 120.747 119.914 0.096 0.000 2.925 88 V HA 0.779 4.880 4.120 -0.031 0.000 0.311 88 V C 0.814 177.006 176.094 0.163 0.000 1.104 88 V CA 0.157 62.543 62.300 0.144 0.000 0.954 88 V CB 1.830 33.721 31.823 0.113 0.000 1.022 88 V HN 2.129 nan 8.190 nan 0.000 0.427 89 V N 3.750 123.756 119.914 0.154 0.000 3.214 89 V HA 0.589 4.690 4.120 -0.031 0.000 0.306 89 V C 0.073 176.263 176.094 0.160 0.000 1.078 89 V CA -0.457 61.941 62.300 0.164 0.000 1.077 89 V CB 0.855 32.775 31.823 0.162 0.000 1.121 89 V HN 0.978 nan 8.190 nan 0.000 0.468 90 Q N 0.007 119.918 119.800 0.185 0.000 2.354 90 Q HA 0.189 4.511 4.340 -0.031 0.000 0.244 90 Q C 0.947 177.080 176.000 0.223 0.000 0.969 90 Q CA 0.020 55.915 55.803 0.154 0.000 0.885 90 Q CB 1.016 29.871 28.738 0.195 0.000 1.241 90 Q HN 0.907 nan 8.270 nan 0.000 0.461 91 E N 0.907 121.167 120.200 0.100 0.000 2.114 91 E HA -0.270 4.062 4.350 -0.031 0.000 0.199 91 E C 1.604 178.278 176.600 0.122 0.000 1.008 91 E CA 2.289 58.738 56.400 0.082 0.000 0.810 91 E CB -0.064 29.647 29.700 0.017 0.000 0.739 91 E HN 0.660 nan 8.360 nan 0.000 0.456 92 S N -1.426 114.334 115.700 0.100 0.000 2.515 92 S HA -0.104 4.348 4.470 -0.031 0.000 0.231 92 S C 1.431 175.932 174.600 -0.165 0.000 0.987 92 S CA 0.577 58.743 58.200 -0.058 0.000 0.936 92 S CB -0.433 62.667 63.200 -0.167 0.000 0.766 92 S HN 0.369 nan 8.310 nan 0.000 0.528 93 Y N -0.365 119.985 120.300 0.084 0.000 2.466 93 Y HA 0.415 4.946 4.550 -0.031 0.000 0.272 93 Y C 0.182 176.152 175.900 0.117 0.000 1.169 93 Y CA -0.394 57.755 58.100 0.081 0.000 1.285 93 Y CB 0.239 38.751 38.460 0.087 0.000 1.078 93 Y HN 0.375 nan 8.280 nan 0.000 0.523 94 Y N 0.844 121.220 120.300 0.126 0.000 2.574 94 Y HA 0.320 4.852 4.550 -0.030 0.000 0.299 94 Y C -0.510 175.426 175.900 0.059 0.000 1.130 94 Y CA -1.644 56.505 58.100 0.082 0.000 1.368 94 Y CB -0.248 38.264 38.460 0.087 0.000 1.129 94 Y HN -0.112 nan 8.280 nan 0.000 0.540 95 R N 1.451 122.122 120.500 0.285 0.000 2.582 95 R HA 0.176 4.497 4.340 -0.031 0.000 0.271 95 R C -0.752 175.671 176.300 0.205 0.000 1.078 95 R CA -0.594 55.619 56.100 0.188 0.000 1.127 95 R CB 1.156 31.520 30.300 0.107 0.000 1.038 95 R HN 0.569 nan 8.270 nan 0.000 0.500 96 Y N 1.627 121.952 120.300 0.042 0.000 2.335 96 Y HA 0.082 4.614 4.550 -0.030 0.000 0.331 96 Y C 1.009 176.937 175.900 0.046 0.000 1.094 96 Y CA -0.240 57.875 58.100 0.025 0.000 1.253 96 Y CB 0.784 39.263 38.460 0.032 0.000 1.203 96 Y HN 0.384 nan 8.280 nan 0.000 0.508 97 V N 2.148 121.745 119.914 -0.529 0.000 3.432 97 V HA 0.422 4.523 4.120 -0.031 0.000 0.298 97 V C 0.931 176.711 176.094 -0.523 0.000 1.464 97 V CA -0.090 61.985 62.300 -0.375 0.000 1.046 97 V CB -0.366 31.357 31.823 -0.166 0.000 0.887 97 V HN 1.241 nan 8.190 nan 0.000 0.441 98 A N 1.391 123.560 122.820 -1.085 0.000 2.822 98 A HA -0.223 4.079 4.320 -0.031 0.000 0.287 98 A C 0.560 177.987 177.584 -0.261 0.000 1.479 98 A CA 1.794 53.452 52.037 -0.630 0.000 0.779 98 A CB -1.942 16.893 19.000 -0.275 0.000 1.022 98 A HN 1.253 nan 8.150 nan 0.000 0.532 99 R N -1.575 118.785 120.500 -0.234 0.000 2.663 99 R HA 0.624 4.945 4.340 -0.031 0.000 0.267 99 R C -0.895 175.357 176.300 -0.079 0.000 1.038 99 R CA -0.903 55.129 56.100 -0.112 0.000 0.886 99 R CB 0.836 31.090 30.300 -0.077 0.000 1.249 99 R HN 0.269 nan 8.270 nan 0.000 0.463 100 E N 1.741 121.919 120.200 -0.036 0.000 2.360 100 E HA 0.086 4.417 4.350 -0.031 0.000 0.269 100 E C -0.577 176.032 176.600 0.015 0.000 1.022 100 E CA 0.119 56.520 56.400 0.001 0.000 0.887 100 E CB 1.065 30.782 29.700 0.028 0.000 0.990 100 E HN 0.403 nan 8.360 nan 0.000 0.426 101 Q N 1.035 120.854 119.800 0.032 0.000 2.528 101 Q HA 0.465 4.787 4.340 -0.031 0.000 0.289 101 Q C -0.792 175.242 176.000 0.057 0.000 1.091 101 Q CA -1.056 54.773 55.803 0.044 0.000 0.797 101 Q CB 1.496 30.270 28.738 0.058 0.000 1.466 101 Q HN 0.304 nan 8.270 nan 0.000 0.436 102 S N 0.588 116.318 115.700 0.050 0.000 2.562 102 S HA 0.016 4.468 4.470 -0.031 0.000 0.281 102 S C 0.044 174.696 174.600 0.086 0.000 1.333 102 S CA -0.574 57.657 58.200 0.052 0.000 1.052 102 S CB 0.424 63.643 63.200 0.032 0.000 0.884 102 S HN 0.638 nan 8.310 nan 0.000 0.506 103 c N 5.810 124.467 118.600 0.096 0.000 2.519 103 c HA 0.084 4.636 4.570 -0.031 0.000 0.402 103 c C 0.759 174.920 174.090 0.119 0.000 1.475 103 c CA -0.076 56.343 56.329 0.149 0.000 1.504 103 c CB -1.500 41.080 42.510 0.117 0.000 2.454 103 c HN 0.750 nan 8.230 nan 0.000 0.615 104 R N 4.084 124.661 120.500 0.128 0.000 2.536 104 R HA 0.493 4.815 4.340 -0.031 0.000 0.279 104 R C -0.130 176.166 176.300 -0.007 0.000 1.001 104 R CA -0.592 55.459 56.100 -0.082 0.000 1.027 104 R CB 1.062 31.095 30.300 -0.445 0.000 1.096 104 R HN 0.690 nan 8.270 nan 0.000 0.502 105 R N 2.606 123.088 120.500 -0.030 0.000 2.477 105 R HA 0.264 4.585 4.340 -0.031 0.000 0.285 105 R C -2.146 174.144 176.300 -0.016 0.000 1.415 105 R CA -1.542 54.570 56.100 0.020 0.000 1.446 105 R CB 0.588 30.908 30.300 0.034 0.000 1.110 105 R HN 0.490 nan 8.270 nan 0.000 0.590 106 P HA 0.048 nan 4.420 nan 0.000 0.274 106 P C -0.870 176.443 177.300 0.022 0.000 1.237 106 P CA -0.447 62.651 63.100 -0.003 0.000 0.793 106 P CB 0.666 32.390 31.700 0.040 0.000 0.977 107 N N 0.749 119.470 118.700 0.035 0.000 2.421 107 N HA 0.382 5.103 4.740 -0.031 0.000 0.260 107 N C -1.147 174.361 175.510 -0.003 0.000 1.173 107 N CA 0.008 53.069 53.050 0.019 0.000 0.960 107 N CB -0.850 37.656 38.487 0.031 0.000 1.273 107 N HN 0.553 nan 8.380 nan 0.000 0.497 108 A N 2.676 125.432 122.820 -0.106 0.000 2.599 108 A HA 0.307 4.609 4.320 -0.031 0.000 0.294 108 A C -0.763 176.658 177.584 -0.272 0.000 1.055 108 A CA -0.784 51.058 52.037 -0.325 0.000 0.683 108 A CB 0.865 19.604 19.000 -0.435 0.000 1.278 108 A HN 0.594 nan 8.150 nan 0.000 0.412 109 Q N 0.414 120.010 119.800 -0.341 0.000 2.421 109 Q HA 0.429 4.750 4.340 -0.031 0.000 0.255 109 Q C -0.348 175.461 176.000 -0.320 0.000 1.013 109 Q CA 0.320 55.931 55.803 -0.320 0.000 0.895 109 Q CB 0.483 29.021 28.738 -0.334 0.000 1.271 109 Q HN 0.616 nan 8.270 nan 0.000 0.460 110 R N 2.047 122.286 120.500 -0.434 0.000 2.740 110 R HA 0.489 4.810 4.340 -0.031 0.000 0.282 110 R C -1.338 174.597 176.300 -0.608 0.000 0.969 110 R CA -0.561 55.356 56.100 -0.305 0.000 0.918 110 R CB 1.421 31.630 30.300 -0.151 0.000 1.175 110 R HN 0.440 nan 8.270 nan 0.000 0.464 111 F N 0.249 120.168 119.950 -0.053 0.000 2.477 111 F HA 0.554 5.062 4.527 -0.031 0.000 0.335 111 F C 0.775 176.601 175.800 0.043 0.000 1.130 111 F CA -0.556 57.431 58.000 -0.023 0.000 0.948 111 F CB 2.232 41.106 39.000 -0.210 0.000 1.154 111 F HN 0.622 nan 8.300 nan 0.000 0.439 112 G N 2.479 111.420 108.800 0.234 0.000 3.075 112 G HA2 0.848 4.789 3.960 -0.031 0.000 0.253 112 G HA3 0.848 4.789 3.960 -0.031 0.000 0.253 112 G C -1.075 173.940 174.900 0.191 0.000 1.353 112 G CA -0.916 44.275 45.100 0.151 0.000 1.051 112 G HN 0.734 nan 8.290 nan 0.000 0.553 113 I N -3.648 116.965 120.570 0.072 0.000 3.074 113 I HA 0.565 4.716 4.170 -0.031 0.000 0.310 113 I C 0.537 176.647 176.117 -0.012 0.000 1.153 113 I CA -0.919 60.395 61.300 0.024 0.000 0.993 113 I CB 2.025 40.042 38.000 0.029 0.000 1.237 113 I HN 0.345 nan 8.210 nan 0.000 0.443 114 S N 1.530 117.212 115.700 -0.029 0.000 2.388 114 S HA 0.126 4.577 4.470 -0.031 0.000 0.223 114 S C 0.434 175.032 174.600 -0.003 0.000 1.034 114 S CA 0.739 58.924 58.200 -0.024 0.000 0.963 114 S CB -0.356 62.818 63.200 -0.043 0.000 0.827 114 S HN 0.823 nan 8.310 nan 0.000 0.481 115 N N -1.529 117.183 118.700 0.021 0.000 3.339 115 N HA 0.443 5.164 4.740 -0.031 0.000 0.275 115 N C -2.206 173.409 175.510 0.175 0.000 1.514 115 N CA -0.792 52.304 53.050 0.076 0.000 0.879 115 N CB 1.308 39.803 38.487 0.014 0.000 1.557 115 N HN 0.215 nan 8.380 nan 0.000 0.524 116 Y N -1.135 119.159 120.300 -0.011 0.000 2.656 116 Y HA 0.780 5.312 4.550 -0.030 0.000 0.334 116 Y C -1.282 174.652 175.900 0.057 0.000 1.179 116 Y CA -1.378 56.737 58.100 0.026 0.000 1.050 116 Y CB 0.368 38.843 38.460 0.024 0.000 1.308 116 Y HN 0.794 nan 8.280 nan 0.000 0.456 117 c N 0.651 119.233 118.600 -0.030 0.000 3.241 117 c HA 0.764 5.315 4.570 -0.031 0.000 0.312 117 c C -1.306 172.850 174.090 0.110 0.000 1.350 117 c CA -0.803 55.456 56.329 -0.117 0.000 1.415 117 c CB 1.674 44.146 42.510 -0.063 0.000 1.770 117 c HN 1.199 nan 8.230 nan 0.000 0.466 118 Q N 0.685 120.519 119.800 0.057 0.000 2.293 118 Q HA 0.641 4.963 4.340 -0.031 0.000 0.261 118 Q C -1.013 174.989 176.000 0.003 0.000 0.960 118 Q CA -0.605 55.204 55.803 0.011 0.000 0.882 118 Q CB 1.205 29.951 28.738 0.013 0.000 1.275 118 Q HN 0.780 nan 8.270 nan 0.000 0.445 119 I N 5.091 125.632 120.570 -0.049 0.000 2.293 119 I HA 0.112 4.264 4.170 -0.031 0.000 0.299 119 I C -0.878 175.246 176.117 0.011 0.000 1.153 119 I CA 0.015 61.305 61.300 -0.018 0.000 1.302 119 I CB -0.295 37.676 38.000 -0.047 0.000 1.460 119 I HN 0.519 nan 8.210 nan 0.000 0.552 120 Y N 8.788 129.039 120.300 -0.082 0.000 2.457 120 Y HA 0.547 5.093 4.550 -0.006 0.000 0.343 120 Y C -2.303 173.566 175.900 -0.051 0.000 0.994 120 Y CA -2.097 55.957 58.100 -0.076 0.000 1.031 120 Y CB 1.758 40.181 38.460 -0.061 0.000 1.246 120 Y HN 0.343 nan 8.280 nan 0.000 0.449 121 P HA 0.229 nan 4.420 nan 0.000 0.272 121 P C -2.833 174.186 177.300 -0.469 0.000 1.230 121 P CA -1.240 61.203 63.100 -1.095 0.000 0.788 121 P CB 0.042 31.295 31.700 -0.746 0.000 0.949 122 P HA 0.096 nan 4.420 nan 0.000 0.264 122 P C -0.095 177.115 177.300 -0.151 0.000 1.193 122 P CA 0.555 63.525 63.100 -0.216 0.000 0.763 122 P CB 0.142 31.717 31.700 -0.208 0.000 0.810 123 N N 1.951 120.594 118.700 -0.093 0.000 2.697 123 N HA 0.208 4.929 4.740 -0.031 0.000 0.271 123 N C 0.403 175.916 175.510 0.005 0.000 1.149 123 N CA -0.338 52.682 53.050 -0.050 0.000 0.939 123 N CB 1.223 39.670 38.487 -0.066 0.000 1.534 123 N HN 0.174 nan 8.380 nan 0.000 0.556 124 A N 3.699 126.555 122.820 0.061 0.000 1.972 124 A HA -0.150 4.152 4.320 -0.031 0.000 0.219 124 A C 1.652 179.308 177.584 0.119 0.000 1.169 124 A CA 1.627 53.774 52.037 0.184 0.000 0.635 124 A CB -0.557 18.583 19.000 0.233 0.000 0.810 124 A HN 0.857 nan 8.150 nan 0.000 0.446 125 N N -0.380 118.333 118.700 0.022 0.000 2.104 125 N HA -0.157 4.565 4.740 -0.031 0.000 0.190 125 N C 1.549 177.065 175.510 0.009 0.000 1.024 125 N CA 1.308 54.349 53.050 -0.015 0.000 0.853 125 N CB -0.079 38.392 38.487 -0.026 0.000 1.008 125 N HN 0.259 nan 8.380 nan 0.000 0.424 126 K N 0.947 121.355 120.400 0.014 0.000 2.217 126 K HA 0.025 4.327 4.320 -0.031 0.000 0.202 126 K C 1.922 178.543 176.600 0.034 0.000 1.051 126 K CA 0.509 56.806 56.287 0.016 0.000 0.952 126 K CB -0.165 32.332 32.500 -0.005 0.000 0.736 126 K HN 0.320 nan 8.250 nan 0.000 0.453 127 I N 0.689 121.285 120.570 0.043 0.000 2.179 127 I HA -0.284 3.868 4.170 -0.031 0.000 0.242 127 I C 2.459 178.645 176.117 0.115 0.000 1.088 127 I CA 1.279 62.600 61.300 0.035 0.000 1.357 127 I CB -0.229 37.738 38.000 -0.054 0.000 1.051 127 I HN 0.120 nan 8.210 nan 0.000 0.409 128 R N 0.707 121.293 120.500 0.144 0.000 2.091 128 R HA -0.188 4.134 4.340 -0.031 0.000 0.238 128 R C 2.184 178.572 176.300 0.146 0.000 1.136 128 R CA 1.567 57.711 56.100 0.074 0.000 0.959 128 R CB -0.349 29.755 30.300 -0.327 0.000 0.856 128 R HN 0.467 nan 8.270 nan 0.000 0.437 129 E N 0.349 120.602 120.200 0.088 0.000 2.110 129 E HA -0.161 4.171 4.350 -0.031 0.000 0.193 129 E C 2.013 178.683 176.600 0.116 0.000 0.988 129 E CA 1.079 57.537 56.400 0.096 0.000 0.804 129 E CB -0.070 29.664 29.700 0.057 0.000 0.745 129 E HN 0.369 nan 8.360 nan 0.000 0.458 130 A N 1.045 123.930 122.820 0.108 0.000 1.898 130 A HA -0.134 4.168 4.320 -0.031 0.000 0.216 130 A C 2.161 179.838 177.584 0.154 0.000 1.181 130 A CA 0.893 52.998 52.037 0.112 0.000 0.620 130 A CB -0.537 18.513 19.000 0.084 0.000 0.819 130 A HN 0.129 nan 8.150 nan 0.000 0.442 131 L N -0.739 120.593 121.223 0.182 0.000 2.046 131 L HA -0.217 4.105 4.340 -0.031 0.000 0.208 131 L C 3.118 180.140 176.870 0.253 0.000 1.077 131 L CA 1.092 56.061 54.840 0.216 0.000 0.747 131 L CB -0.502 41.727 42.059 0.284 0.000 0.896 131 L HN 0.450 nan 8.230 nan 0.000 0.432 132 A N -0.564 122.408 122.820 0.254 0.000 1.877 132 A HA -0.294 4.007 4.320 -0.031 0.000 0.216 132 A C 2.197 179.949 177.584 0.280 0.000 1.186 132 A CA 1.996 54.194 52.037 0.269 0.000 0.620 132 A CB -0.548 18.576 19.000 0.206 0.000 0.822 132 A HN 0.398 nan 8.150 nan 0.000 0.443 133 Q N -0.171 119.734 119.800 0.175 0.000 2.079 133 Q HA -0.110 4.211 4.340 -0.031 0.000 0.200 133 Q C 2.131 178.165 176.000 0.057 0.000 0.974 133 Q CA 2.809 58.668 55.803 0.094 0.000 0.840 133 Q CB -0.566 28.229 28.738 0.096 0.000 0.898 133 Q HN 0.725 nan 8.270 nan 0.000 0.430 134 T N -4.174 110.468 114.554 0.148 0.000 3.031 134 T HA 0.015 4.346 4.350 -0.031 0.000 0.254 134 T C 0.053 174.800 174.700 0.078 0.000 1.060 134 T CA 0.604 62.804 62.100 0.168 0.000 1.135 134 T CB -0.198 68.823 68.868 0.254 0.000 0.896 134 T HN 0.417 nan 8.240 nan 0.000 0.472 135 H N 1.036 120.100 119.070 -0.011 0.000 2.776 135 H HA -0.097 4.440 4.556 -0.032 0.000 0.300 135 H C -0.421 174.905 175.328 -0.003 0.000 1.161 135 H CA 0.247 56.276 56.048 -0.032 0.000 1.147 135 H CB -2.354 27.344 29.762 -0.107 0.000 1.366 135 H HN 0.465 nan 8.280 nan 0.000 0.397 136 S N -0.970 114.830 115.700 0.166 0.000 2.513 136 S HA 0.781 5.233 4.470 -0.031 0.000 0.299 136 S C 0.368 175.046 174.600 0.130 0.000 1.087 136 S CA -0.390 57.900 58.200 0.150 0.000 1.012 136 S CB 2.298 65.615 63.200 0.195 0.000 1.044 136 S HN 0.603 nan 8.310 nan 0.000 0.485 137 A N 2.715 125.604 122.820 0.115 0.000 2.546 137 A HA 0.390 4.692 4.320 -0.031 0.000 0.243 137 A C -0.139 177.501 177.584 0.093 0.000 1.063 137 A CA 0.070 52.168 52.037 0.101 0.000 0.757 137 A CB -0.465 18.595 19.000 0.099 0.000 0.991 137 A HN 0.783 nan 8.150 nan 0.000 0.503 138 I N 2.170 122.779 120.570 0.066 0.000 2.336 138 I HA 0.393 4.544 4.170 -0.031 0.000 0.292 138 I C 0.823 176.964 176.117 0.040 0.000 0.991 138 I CA -0.199 61.133 61.300 0.053 0.000 1.227 138 I CB 1.610 39.612 38.000 0.003 0.000 1.366 138 I HN 0.723 nan 8.210 nan 0.000 0.466 139 A N 7.128 130.009 122.820 0.101 0.000 2.409 139 A HA 0.605 4.906 4.320 -0.031 0.000 0.262 139 A C -0.184 177.491 177.584 0.151 0.000 1.113 139 A CA -0.267 51.845 52.037 0.124 0.000 0.790 139 A CB 0.387 19.486 19.000 0.167 0.000 1.046 139 A HN 0.650 nan 8.150 nan 0.000 0.496 140 V N 0.771 120.731 119.914 0.077 0.000 3.078 140 V HA 0.722 4.823 4.120 -0.031 0.000 0.311 140 V C -0.775 175.367 176.094 0.081 0.000 1.138 140 V CA -1.152 61.179 62.300 0.052 0.000 1.007 140 V CB 1.833 33.593 31.823 -0.106 0.000 1.045 140 V HN 0.623 nan 8.190 nan 0.000 0.432 141 I N 3.770 124.422 120.570 0.137 0.000 2.359 141 I HA 0.561 4.712 4.170 -0.031 0.000 0.294 141 I C -0.043 176.154 176.117 0.133 0.000 0.987 141 I CA -0.457 60.940 61.300 0.162 0.000 1.225 141 I CB 1.359 39.487 38.000 0.214 0.000 1.366 141 I HN 0.858 nan 8.210 nan 0.000 0.466 142 I N 1.585 122.206 120.570 0.086 0.000 2.509 142 I HA 0.786 4.938 4.170 -0.031 0.000 0.293 142 I C 0.153 176.279 176.117 0.015 0.000 1.020 142 I CA -0.703 60.613 61.300 0.026 0.000 1.088 142 I CB 2.189 40.130 38.000 -0.099 0.000 1.267 142 I HN 0.561 nan 8.210 nan 0.000 0.430 143 G N 7.081 115.858 108.800 -0.039 0.000 2.547 143 G HA2 0.599 4.540 3.960 -0.031 0.000 0.327 143 G HA3 0.599 4.540 3.960 -0.031 0.000 0.327 143 G C -0.544 174.181 174.900 -0.293 0.000 1.118 143 G CA -0.508 44.403 45.100 -0.316 0.000 1.022 143 G HN 0.608 nan 8.290 nan 0.000 0.464 144 I N 2.100 122.448 120.570 -0.371 0.000 2.352 144 I HA 0.183 4.335 4.170 -0.031 0.000 0.290 144 I C 1.113 177.087 176.117 -0.238 0.000 1.036 144 I CA -0.312 60.779 61.300 -0.349 0.000 1.336 144 I CB 1.768 39.389 38.000 -0.631 0.000 1.407 144 I HN 0.460 nan 8.210 nan 0.000 0.497 145 K N 2.664 122.981 120.400 -0.138 0.000 2.284 145 K HA 0.023 4.324 4.320 -0.031 0.000 0.198 145 K C 0.144 176.737 176.600 -0.012 0.000 1.048 145 K CA 0.542 56.785 56.287 -0.073 0.000 0.987 145 K CB 0.226 32.705 32.500 -0.036 0.000 0.800 145 K HN 0.498 nan 8.250 nan 0.000 0.486 146 D N 0.726 121.134 120.400 0.012 0.000 2.432 146 D HA 0.114 4.736 4.640 -0.031 0.000 0.265 146 D C 0.517 176.884 176.300 0.112 0.000 1.160 146 D CA -0.284 53.759 54.000 0.070 0.000 0.911 146 D CB 0.856 41.712 40.800 0.092 0.000 1.052 146 D HN -0.154 nan 8.370 nan 0.000 0.508 147 L N 2.198 123.479 121.223 0.096 0.000 2.131 147 L HA -0.109 4.213 4.340 -0.031 0.000 0.210 147 L C 1.745 178.759 176.870 0.240 0.000 1.092 147 L CA 1.255 56.198 54.840 0.173 0.000 0.759 147 L CB -0.069 42.071 42.059 0.135 0.000 0.903 147 L HN 0.345 nan 8.230 nan 0.000 0.435 148 D N -0.363 120.144 120.400 0.179 0.000 2.084 148 D HA -0.163 4.459 4.640 -0.031 0.000 0.196 148 D C 2.280 178.738 176.300 0.264 0.000 0.985 148 D CA 1.544 55.651 54.000 0.178 0.000 0.826 148 D CB -0.232 40.684 40.800 0.193 0.000 0.978 148 D HN 0.331 nan 8.370 nan 0.000 0.456 149 A N 0.468 123.452 122.820 0.273 0.000 1.940 149 A HA -0.199 4.103 4.320 -0.031 0.000 0.219 149 A C 2.152 179.939 177.584 0.338 0.000 1.176 149 A CA 1.164 53.371 52.037 0.284 0.000 0.631 149 A CB -1.058 18.067 19.000 0.207 0.000 0.814 149 A HN 0.254 nan 8.150 nan 0.000 0.446 150 F N -0.137 119.945 119.950 0.220 0.000 2.113 150 F HA -0.106 4.403 4.527 -0.031 0.000 0.297 150 F C 2.431 178.589 175.800 0.597 0.000 1.103 150 F CA 1.885 60.075 58.000 0.316 0.000 1.248 150 F CB -0.102 39.004 39.000 0.178 0.000 0.999 150 F HN 0.124 nan 8.300 nan 0.000 0.475 151 R N -0.825 119.978 120.500 0.505 0.000 2.120 151 R HA -0.160 4.161 4.340 -0.031 0.000 0.234 151 R C 1.818 178.218 176.300 0.166 0.000 1.123 151 R CA 1.492 57.806 56.100 0.357 0.000 0.975 151 R CB -0.358 29.943 30.300 0.001 0.000 0.866 151 R HN 0.363 nan 8.270 nan 0.000 0.446 152 H N -1.828 117.384 119.070 0.236 0.000 2.539 152 H HA -0.039 4.498 4.556 -0.031 0.000 0.267 152 H C -0.529 174.800 175.328 0.000 0.000 0.982 152 H CA -0.107 56.002 56.048 0.101 0.000 1.146 152 H CB -0.283 29.522 29.762 0.072 0.000 1.382 152 H HN 0.192 nan 8.280 nan 0.000 0.577 153 Y N 3.655 123.923 120.300 -0.054 0.000 2.721 153 Y HA -0.069 4.463 4.550 -0.029 0.000 0.329 153 Y C 0.800 176.388 175.900 -0.520 0.000 1.211 153 Y CA -0.190 57.718 58.100 -0.321 0.000 1.512 153 Y CB 0.576 38.737 38.460 -0.498 0.000 1.249 153 Y HN 0.126 nan 8.280 nan 0.000 0.549 154 D N 2.963 122.700 120.400 -1.105 0.000 2.431 154 D HA 0.150 4.772 4.640 -0.031 0.000 0.213 154 D C 1.431 177.210 176.300 -0.869 0.000 1.130 154 D CA 0.379 53.906 54.000 -0.788 0.000 0.834 154 D CB 0.115 40.668 40.800 -0.411 0.000 0.985 154 D HN 0.884 nan 8.370 nan 0.000 0.504 155 G N 1.210 109.098 108.800 -1.521 0.000 2.162 155 G HA2 -0.374 3.568 3.960 -0.031 0.000 0.260 155 G HA3 -0.374 3.568 3.960 -0.031 0.000 0.260 155 G C 1.153 175.905 174.900 -0.246 0.000 0.976 155 G CA 0.313 44.991 45.100 -0.704 0.000 0.655 155 G HN 0.438 nan 8.290 nan 0.000 0.533 156 R N 0.187 120.478 120.500 -0.350 0.000 2.312 156 R HA 0.204 4.525 4.340 -0.031 0.000 0.205 156 R C 1.102 177.342 176.300 -0.100 0.000 0.904 156 R CA 1.220 57.221 56.100 -0.164 0.000 1.052 156 R CB 0.356 30.553 30.300 -0.171 0.000 1.014 156 R HN 0.614 nan 8.270 nan 0.000 0.503 157 T N -2.291 112.227 114.554 -0.060 0.000 2.887 157 T HA 0.516 4.847 4.350 -0.031 0.000 0.292 157 T C -0.022 174.751 174.700 0.121 0.000 1.087 157 T CA -0.811 61.296 62.100 0.012 0.000 1.009 157 T CB 1.833 70.717 68.868 0.025 0.000 1.203 157 T HN -0.110 nan 8.240 nan 0.000 0.518 158 I N 1.593 122.181 120.570 0.029 0.000 2.325 158 I HA 0.298 4.449 4.170 -0.031 0.000 0.291 158 I C 0.240 176.364 176.117 0.012 0.000 1.019 158 I CA -0.892 60.418 61.300 0.018 0.000 1.302 158 I CB 0.741 38.720 38.000 -0.035 0.000 1.401 158 I HN 0.498 nan 8.210 nan 0.000 0.485 159 I N 6.890 127.401 120.570 -0.099 0.000 2.598 159 I HA -0.028 4.123 4.170 -0.031 0.000 0.284 159 I C 0.970 177.059 176.117 -0.046 0.000 1.140 159 I CA 0.642 61.838 61.300 -0.173 0.000 1.420 159 I CB 0.456 38.123 38.000 -0.556 0.000 1.387 159 I HN 0.757 nan 8.210 nan 0.000 0.553 160 Q N 5.322 125.123 119.800 0.002 0.000 2.342 160 Q HA 0.193 4.514 4.340 -0.031 0.000 0.261 160 Q C -0.150 175.878 176.000 0.046 0.000 0.841 160 Q CA -0.037 55.790 55.803 0.040 0.000 0.969 160 Q CB 0.884 29.644 28.738 0.038 0.000 1.136 160 Q HN 0.602 nan 8.270 nan 0.000 0.528 161 R N 0.382 120.905 120.500 0.037 0.000 2.837 161 R HA 0.578 4.899 4.340 -0.031 0.000 0.271 161 R C -1.563 174.766 176.300 0.047 0.000 0.993 161 R CA -0.698 55.429 56.100 0.045 0.000 0.931 161 R CB 1.173 31.498 30.300 0.043 0.000 1.206 161 R HN -0.191 nan 8.270 nan 0.000 0.474 162 D N 0.677 121.108 120.400 0.050 0.000 2.402 162 D HA 0.269 4.891 4.640 -0.031 0.000 0.252 162 D C -1.284 175.043 176.300 0.045 0.000 1.294 162 D CA -0.388 53.641 54.000 0.049 0.000 0.948 162 D CB 0.793 41.617 40.800 0.040 0.000 1.202 162 D HN 0.331 nan 8.370 nan 0.000 0.561 163 N N 2.517 121.248 118.700 0.052 0.000 2.437 163 N HA 0.725 5.447 4.740 -0.031 0.000 0.259 163 N C 0.012 175.558 175.510 0.059 0.000 0.983 163 N CA -0.133 52.949 53.050 0.053 0.000 0.937 163 N CB 1.747 40.266 38.487 0.053 0.000 1.122 163 N HN 0.578 nan 8.380 nan 0.000 0.499 164 G N 0.495 109.334 108.800 0.066 0.000 2.321 164 G HA2 0.051 3.993 3.960 -0.031 0.000 0.296 164 G HA3 0.051 3.993 3.960 -0.031 0.000 0.296 164 G C -0.619 174.361 174.900 0.134 0.000 1.287 164 G CA -0.596 44.557 45.100 0.089 0.000 0.846 164 G HN 0.410 nan 8.290 nan 0.000 0.508 165 Y N 0.384 120.684 120.300 0.000 0.000 2.259 165 Y HA 0.373 4.905 4.550 -0.031 0.000 0.285 165 Y C 1.383 177.277 175.900 -0.010 0.000 1.130 165 Y CA 1.133 59.233 58.100 0.000 0.000 1.144 165 Y CB 0.368 38.831 38.460 0.005 0.000 1.093 165 Y HN 0.612 nan 8.280 nan 0.000 0.507 166 Q N 2.378 121.989 119.800 -0.314 0.000 2.309 166 Q HA 0.477 4.798 4.340 -0.031 0.000 0.264 166 Q C -2.896 172.952 176.000 -0.254 0.000 1.008 166 Q CA -2.774 52.775 55.803 -0.424 0.000 0.853 166 Q CB 1.785 30.235 28.738 -0.481 0.000 1.314 166 Q HN 0.051 nan 8.270 nan 0.000 0.448 167 P HA 0.013 nan 4.420 nan 0.000 0.275 167 P C -1.032 175.993 177.300 -0.458 0.000 1.227 167 P CA -0.199 62.637 63.100 -0.440 0.000 0.781 167 P CB 0.735 32.021 31.700 -0.690 0.000 0.906 168 N N 2.745 121.235 118.700 -0.351 0.000 2.426 168 N HA 0.136 4.857 4.740 -0.031 0.000 0.257 168 N C -0.930 174.459 175.510 -0.202 0.000 1.002 168 N CA -0.407 52.532 53.050 -0.185 0.000 0.942 168 N CB 0.294 38.762 38.487 -0.032 0.000 1.112 168 N HN 0.288 nan 8.380 nan 0.000 0.499 169 Y N 2.732 123.076 120.300 0.074 0.000 2.359 169 Y HA 0.160 4.691 4.550 -0.033 0.000 0.334 169 Y C 0.691 176.709 175.900 0.197 0.000 1.058 169 Y CA 0.006 58.150 58.100 0.073 0.000 1.244 169 Y CB 0.523 38.991 38.460 0.012 0.000 1.187 169 Y HN 0.315 nan 8.280 nan 0.000 0.510 170 H N 1.574 120.653 119.070 0.016 0.000 2.538 170 H HA 0.609 5.146 4.556 -0.031 0.000 0.353 170 H C -0.769 174.540 175.328 -0.033 0.000 1.109 170 H CA -1.217 54.801 56.048 -0.049 0.000 1.192 170 H CB 1.772 31.393 29.762 -0.235 0.000 1.555 170 H HN 0.762 nan 8.280 nan 0.000 0.518 171 A N 3.304 126.170 122.820 0.077 0.000 2.366 171 A HA 0.498 4.799 4.320 -0.031 0.000 0.272 171 A C 0.394 177.959 177.584 -0.031 0.000 1.135 171 A CA -0.300 51.767 52.037 0.049 0.000 0.804 171 A CB 0.038 19.090 19.000 0.086 0.000 1.064 171 A HN 0.482 nan 8.150 nan 0.000 0.499 172 V N 0.417 120.297 119.914 -0.056 0.000 3.149 172 V HA 0.698 4.800 4.120 -0.031 0.000 0.310 172 V C -0.609 175.442 176.094 -0.072 0.000 1.353 172 V CA -1.268 60.965 62.300 -0.111 0.000 1.040 172 V CB 1.764 33.470 31.823 -0.195 0.000 1.136 172 V HN 0.783 nan 8.190 nan 0.000 0.477 173 N N -0.089 118.565 118.700 -0.076 0.000 2.260 173 N HA 0.557 5.279 4.740 -0.031 0.000 0.293 173 N C -1.442 174.043 175.510 -0.042 0.000 1.058 173 N CA -0.361 52.669 53.050 -0.034 0.000 0.824 173 N CB 2.769 41.270 38.487 0.023 0.000 1.551 173 N HN 0.646 nan 8.380 nan 0.000 0.475 174 I N 1.859 122.379 120.570 -0.084 0.000 2.396 174 I HA 0.018 4.170 4.170 -0.031 0.000 0.289 174 I C 1.366 177.524 176.117 0.069 0.000 1.056 174 I CA -0.240 61.023 61.300 -0.063 0.000 1.365 174 I CB 0.816 38.641 38.000 -0.291 0.000 1.407 174 I HN 0.411 nan 8.210 nan 0.000 0.509 175 V N 2.855 122.864 119.914 0.158 0.000 3.159 175 V HA 0.752 4.853 4.120 -0.031 0.000 0.333 175 V C 0.335 176.515 176.094 0.144 0.000 1.424 175 V CA 0.251 62.644 62.300 0.154 0.000 1.125 175 V CB -0.269 31.668 31.823 0.189 0.000 1.075 175 V HN 0.943 nan 8.190 nan 0.000 0.482 176 G N 0.181 109.122 108.800 0.235 0.000 2.343 176 G HA2 0.468 4.410 3.960 -0.031 0.000 0.289 176 G HA3 0.468 4.410 3.960 -0.031 0.000 0.289 176 G C -1.506 173.640 174.900 0.410 0.000 1.295 176 G CA -0.034 45.176 45.100 0.184 0.000 0.869 176 G HN 1.459 nan 8.290 nan 0.000 0.522 177 Y N -2.737 117.630 120.300 0.112 0.000 2.641 177 Y HA 0.887 5.424 4.550 -0.022 0.000 0.333 177 Y C -0.133 175.587 175.900 -0.300 0.000 1.174 177 Y CA -0.448 57.612 58.100 -0.067 0.000 1.057 177 Y CB 1.168 39.568 38.460 -0.100 0.000 1.322 177 Y HN 1.470 nan 8.280 nan 0.000 0.457 178 S N 0.571 115.950 115.700 -0.534 0.000 3.211 178 S HA 0.620 5.072 4.470 -0.031 0.000 0.320 178 S C -2.226 171.986 174.600 -0.647 0.000 1.225 178 S CA -0.398 57.473 58.200 -0.549 0.000 1.044 178 S CB 1.155 64.053 63.200 -0.503 0.000 1.410 178 S HN 1.343 nan 8.310 nan 0.000 0.640 179 N N 0.355 118.834 118.700 -0.367 0.000 2.446 179 N HA 0.619 5.340 4.740 -0.031 0.000 0.272 179 N C -1.372 174.234 175.510 0.160 0.000 1.127 179 N CA -0.592 52.421 53.050 -0.062 0.000 0.896 179 N CB 1.674 40.129 38.487 -0.053 0.000 1.658 179 N HN 0.805 nan 8.380 nan 0.000 0.483 180 A N 1.079 124.052 122.820 0.255 0.000 2.549 180 A HA 0.504 4.805 4.320 -0.031 0.000 0.297 180 A C -0.317 177.307 177.584 0.067 0.000 1.061 180 A CA -0.422 51.693 52.037 0.131 0.000 0.690 180 A CB 1.213 20.269 19.000 0.093 0.000 1.287 180 A HN 0.830 nan 8.150 nan 0.000 0.402 181 Q N 0.326 120.141 119.800 0.025 0.000 2.461 181 Q HA -0.249 4.073 4.340 -0.031 0.000 0.273 181 Q C 1.094 177.104 176.000 0.018 0.000 1.163 181 Q CA 1.806 57.616 55.803 0.011 0.000 0.929 181 Q CB -1.896 26.841 28.738 -0.001 0.000 1.334 181 Q HN 2.631 nan 8.270 nan 0.000 0.499 182 G N -2.373 106.440 108.800 0.022 0.000 2.179 182 G HA2 -0.304 3.638 3.960 -0.031 0.000 0.260 182 G HA3 -0.304 3.638 3.960 -0.031 0.000 0.260 182 G C 0.130 175.044 174.900 0.023 0.000 0.977 182 G CA 0.073 45.182 45.100 0.016 0.000 0.641 182 G HN 0.436 nan 8.290 nan 0.000 0.533 183 V N 1.525 121.470 119.914 0.051 0.000 2.417 183 V HA 0.470 4.572 4.120 -0.031 0.000 0.291 183 V C -0.318 175.840 176.094 0.107 0.000 1.024 183 V CA -1.138 61.203 62.300 0.068 0.000 0.861 183 V CB 1.781 33.651 31.823 0.079 0.000 0.985 183 V HN 0.215 nan 8.190 nan 0.000 0.436 184 D N 3.898 124.313 120.400 0.024 0.000 2.350 184 D HA 0.431 5.053 4.640 -0.031 0.000 0.249 184 D C -0.587 175.710 176.300 -0.004 0.000 1.119 184 D CA 0.487 54.446 54.000 -0.069 0.000 0.886 184 D CB 1.157 41.847 40.800 -0.183 0.000 1.195 184 D HN 0.613 nan 8.370 nan 0.000 0.437 185 Y N -1.572 118.662 120.300 -0.110 0.000 2.588 185 Y HA 0.613 5.145 4.550 -0.030 0.000 0.343 185 Y C -1.362 174.544 175.900 0.009 0.000 1.065 185 Y CA -1.636 56.441 58.100 -0.039 0.000 1.038 185 Y CB 0.582 39.130 38.460 0.146 0.000 1.297 185 Y HN 0.272 nan 8.280 nan 0.000 0.467 186 W N 2.579 124.157 121.300 0.462 0.000 2.376 186 W HA 0.668 5.304 4.660 -0.040 0.000 0.322 186 W C -0.710 176.166 176.519 0.595 0.000 1.160 186 W CA -0.778 56.802 57.345 0.390 0.000 1.218 186 W CB 1.248 30.867 29.460 0.264 0.000 1.205 186 W HN 0.343 nan 8.180 nan 0.000 0.559 187 I N 4.080 125.096 120.570 0.742 0.000 2.325 187 I HA 0.274 4.426 4.170 -0.031 0.000 0.291 187 I C -0.143 176.238 176.117 0.440 0.000 1.019 187 I CA -0.811 60.867 61.300 0.629 0.000 1.302 187 I CB 0.531 38.822 38.000 0.484 0.000 1.401 187 I HN 0.124 nan 8.210 nan 0.000 0.485 188 V N 6.765 126.915 119.914 0.394 0.000 2.588 188 V HA 0.509 4.611 4.120 -0.031 0.000 0.304 188 V C -0.447 175.821 176.094 0.289 0.000 1.042 188 V CA -0.749 61.680 62.300 0.215 0.000 0.877 188 V CB 1.877 33.590 31.823 -0.183 0.000 0.996 188 V HN 0.854 nan 8.190 nan 0.000 0.425 189 R N 5.086 125.695 120.500 0.182 0.000 2.234 189 R HA 0.397 4.719 4.340 -0.031 0.000 0.324 189 R C -0.170 176.046 176.300 -0.140 0.000 1.054 189 R CA -0.064 56.015 56.100 -0.036 0.000 0.912 189 R CB 0.550 30.880 30.300 0.049 0.000 1.030 189 R HN 1.007 nan 8.270 nan 0.000 0.455 190 N N 0.597 119.157 118.700 -0.234 0.000 2.483 190 N HA 0.151 4.872 4.740 -0.031 0.000 0.285 190 N C -0.556 174.757 175.510 -0.328 0.000 1.210 190 N CA -0.644 52.173 53.050 -0.388 0.000 0.931 190 N CB 1.382 39.397 38.487 -0.786 0.000 1.220 190 N HN 0.603 nan 8.380 nan 0.000 0.542 191 S N 0.431 115.901 115.700 -0.382 0.000 2.525 191 S HA 0.251 4.703 4.470 -0.031 0.000 0.242 191 S C -0.652 173.849 174.600 -0.166 0.000 1.164 191 S CA -0.758 57.236 58.200 -0.344 0.000 1.154 191 S CB -0.403 62.450 63.200 -0.578 0.000 0.875 191 S HN 0.591 nan 8.310 nan 0.000 0.482 192 W N 2.100 123.208 121.300 -0.321 0.000 2.966 192 W HA 0.457 5.100 4.660 -0.028 0.000 0.406 192 W C 0.369 176.837 176.519 -0.084 0.000 1.027 192 W CA -1.104 56.098 57.345 -0.238 0.000 1.930 192 W CB -0.698 28.544 29.460 -0.363 0.000 1.144 192 W HN 0.405 nan 8.180 nan 0.000 0.626 193 D N -1.200 119.260 120.400 0.101 0.000 6.122 193 D HA -0.224 4.397 4.640 -0.031 0.000 0.318 193 D C 1.346 177.730 176.300 0.139 0.000 2.527 193 D CA 2.056 56.107 54.000 0.084 0.000 1.441 193 D CB -0.507 40.331 40.800 0.064 0.000 1.140 193 D HN 0.149 nan 8.370 nan 0.000 1.272 194 T N -1.749 112.869 114.554 0.107 0.000 3.100 194 T HA 0.064 4.395 4.350 -0.031 0.000 0.253 194 T C 1.230 176.001 174.700 0.118 0.000 1.118 194 T CA 0.826 62.992 62.100 0.110 0.000 1.058 194 T CB 0.047 68.966 68.868 0.086 0.000 0.953 194 T HN 0.261 nan 8.240 nan 0.000 0.515 195 N N 0.083 118.860 118.700 0.128 0.000 2.336 195 N HA 0.161 4.883 4.740 -0.031 0.000 0.189 195 N C -0.556 175.041 175.510 0.145 0.000 1.113 195 N CA -0.222 52.889 53.050 0.101 0.000 0.858 195 N CB 0.037 38.567 38.487 0.071 0.000 0.970 195 N HN 0.652 nan 8.380 nan 0.000 0.471 196 W N 1.160 122.493 121.300 0.055 0.000 2.365 196 W HA 0.464 5.105 4.660 -0.032 0.000 0.316 196 W C 1.114 177.668 176.519 0.057 0.000 1.164 196 W CA 0.717 58.115 57.345 0.089 0.000 1.204 196 W CB 0.403 29.994 29.460 0.218 0.000 1.213 196 W HN 0.246 nan 8.180 nan 0.000 0.539 197 G N 4.058 112.275 108.800 -0.971 0.000 2.574 197 G HA2 -0.362 3.579 3.960 -0.031 0.000 0.286 197 G HA3 -0.362 3.579 3.960 -0.031 0.000 0.286 197 G C -0.586 174.071 174.900 -0.406 0.000 1.212 197 G CA 0.604 45.134 45.100 -0.950 0.000 0.979 197 G HN 0.766 nan 8.290 nan 0.000 0.557 198 D N 1.713 121.994 120.400 -0.198 0.000 2.485 198 D HA 0.449 5.071 4.640 -0.031 0.000 0.221 198 D C 0.819 177.195 176.300 0.128 0.000 1.112 198 D CA -0.090 53.903 54.000 -0.012 0.000 0.911 198 D CB -0.873 39.993 40.800 0.110 0.000 1.019 198 D HN 0.491 nan 8.370 nan 0.000 0.516 199 N N 3.017 121.780 118.700 0.104 0.000 2.721 199 N HA -0.199 4.522 4.740 -0.031 0.000 0.249 199 N C 1.019 176.650 175.510 0.201 0.000 1.072 199 N CA 1.520 54.667 53.050 0.162 0.000 0.710 199 N CB -1.175 37.426 38.487 0.190 0.000 0.993 199 N HN 0.743 nan 8.380 nan 0.000 0.547 200 G N -3.507 105.396 108.800 0.172 0.000 2.194 200 G HA2 -0.321 3.620 3.960 -0.031 0.000 0.236 200 G HA3 -0.321 3.620 3.960 -0.031 0.000 0.236 200 G C -0.166 174.751 174.900 0.029 0.000 0.987 200 G CA 0.200 45.375 45.100 0.125 0.000 0.635 200 G HN 0.423 nan 8.290 nan 0.000 0.520 201 Y N 0.499 120.930 120.300 0.218 0.000 2.496 201 Y HA 0.653 5.184 4.550 -0.032 0.000 0.331 201 Y C 0.911 176.800 175.900 -0.018 0.000 1.140 201 Y CA 0.044 58.233 58.100 0.147 0.000 1.166 201 Y CB 2.116 40.594 38.460 0.029 0.000 1.249 201 Y HN 0.382 nan 8.280 nan 0.000 0.479 202 G N 0.099 109.013 108.800 0.189 0.000 2.680 202 G HA2 0.562 4.504 3.960 -0.031 0.000 0.290 202 G HA3 0.562 4.504 3.960 -0.031 0.000 0.290 202 G C -2.415 172.446 174.900 -0.064 0.000 1.355 202 G CA -0.714 44.363 45.100 -0.040 0.000 0.903 202 G HN 0.360 nan 8.290 nan 0.000 0.474 203 Y N -0.086 120.415 120.300 0.334 0.000 2.345 203 Y HA 0.586 5.116 4.550 -0.032 0.000 0.331 203 Y C -0.638 175.384 175.900 0.204 0.000 0.959 203 Y CA -1.279 56.988 58.100 0.279 0.000 1.204 203 Y CB 1.548 39.903 38.460 -0.175 0.000 1.135 203 Y HN 0.326 nan 8.280 nan 0.000 0.477 204 F N 1.713 121.887 119.950 0.373 0.000 2.467 204 F HA 0.683 5.191 4.527 -0.032 0.000 0.336 204 F C 0.504 176.503 175.800 0.333 0.000 1.123 204 F CA -1.378 56.802 58.000 0.299 0.000 0.964 204 F CB 1.439 40.649 39.000 0.349 0.000 1.136 204 F HN 0.608 nan 8.300 nan 0.000 0.447 205 A N 2.638 125.658 122.820 0.334 0.000 2.565 205 A HA 0.474 4.775 4.320 -0.031 0.000 0.237 205 A C 0.101 177.805 177.584 0.199 0.000 1.053 205 A CA 0.236 52.408 52.037 0.225 0.000 0.755 205 A CB -0.207 18.878 19.000 0.142 0.000 0.980 205 A HN 0.889 nan 8.150 nan 0.000 0.506 206 A N 2.480 125.275 122.820 -0.041 0.000 2.281 206 A HA 0.659 4.960 4.320 -0.031 0.000 0.329 206 A C 0.826 178.361 177.584 -0.082 0.000 1.122 206 A CA -0.192 51.686 52.037 -0.264 0.000 0.850 206 A CB 0.240 18.619 19.000 -1.035 0.000 1.207 206 A HN 1.316 nan 8.150 nan 0.000 0.495 207 N N -1.521 117.182 118.700 0.005 0.000 2.909 207 N HA -0.185 4.536 4.740 -0.031 0.000 0.242 207 N C 0.359 175.895 175.510 0.044 0.000 0.975 207 N CA 1.754 54.812 53.050 0.013 0.000 0.921 207 N CB -1.490 36.958 38.487 -0.065 0.000 1.112 207 N HN 1.018 nan 8.380 nan 0.000 0.581 208 I N -4.059 116.561 120.570 0.083 0.000 4.050 208 I HA 0.313 4.464 4.170 -0.031 0.000 0.327 208 I C 0.170 176.343 176.117 0.095 0.000 1.473 208 I CA -0.105 61.239 61.300 0.075 0.000 1.124 208 I CB 0.572 38.613 38.000 0.069 0.000 1.129 208 I HN -0.162 nan 8.210 nan 0.000 0.428 209 D N 2.264 122.739 120.400 0.125 0.000 2.708 209 D HA -0.216 4.406 4.640 -0.031 0.000 0.236 209 D C -0.072 176.306 176.300 0.128 0.000 1.146 209 D CA 0.525 54.595 54.000 0.117 0.000 0.662 209 D CB -0.771 40.066 40.800 0.061 0.000 1.059 209 D HN 0.476 nan 8.370 nan 0.000 0.428 210 L N 0.584 121.915 121.223 0.181 0.000 2.540 210 L HA 0.129 4.451 4.340 -0.031 0.000 0.276 210 L C 1.176 178.154 176.870 0.180 0.000 1.212 210 L CA 0.778 55.731 54.840 0.187 0.000 0.893 210 L CB -0.074 42.145 42.059 0.267 0.000 1.138 210 L HN 0.419 nan 8.230 nan 0.000 0.491 211 M N 5.562 125.238 119.600 0.127 0.000 2.436 211 M HA -0.351 4.111 4.480 -0.031 0.000 0.197 211 M C 0.700 177.052 176.300 0.087 0.000 0.442 211 M CA 1.149 56.499 55.300 0.084 0.000 0.473 211 M CB -1.360 31.298 32.600 0.097 0.000 1.685 211 M HN 0.860 nan 8.290 nan 0.000 0.835 212 M N -2.908 116.749 119.600 0.096 0.000 2.762 212 M HA -0.298 4.163 4.480 -0.031 0.000 0.190 212 M C 0.853 177.195 176.300 0.069 0.000 0.586 212 M CA 1.229 56.586 55.300 0.095 0.000 0.620 212 M CB -1.671 31.034 32.600 0.176 0.000 2.269 212 M HN 0.656 nan 8.290 nan 0.000 0.563 213 I N 0.632 121.237 120.570 0.058 0.000 2.454 213 I HA -0.252 3.899 4.170 -0.031 0.000 0.254 213 I C 1.713 177.770 176.117 -0.100 0.000 1.156 213 I CA 1.939 63.221 61.300 -0.029 0.000 1.433 213 I CB 0.117 38.087 38.000 -0.050 0.000 1.082 213 I HN 0.407 nan 8.210 nan 0.000 0.432 214 E N 0.104 120.281 120.200 -0.038 0.000 2.489 214 E HA -0.076 4.255 4.350 -0.031 0.000 0.193 214 E C 1.553 178.065 176.600 -0.146 0.000 1.057 214 E CA 0.104 56.458 56.400 -0.076 0.000 0.866 214 E CB 0.233 29.962 29.700 0.049 0.000 0.916 214 E HN 0.545 nan 8.360 nan 0.000 0.500 215 E N -0.202 119.876 120.200 -0.203 0.000 2.122 215 E HA -0.056 4.275 4.350 -0.031 0.000 0.190 215 E C -0.212 176.005 176.600 -0.638 0.000 0.977 215 E CA 0.705 56.828 56.400 -0.462 0.000 0.820 215 E CB 0.293 29.628 29.700 -0.609 0.000 0.770 215 E HN 0.280 nan 8.360 nan 0.000 0.462 216 Y N 0.333 120.572 120.300 -0.102 0.000 2.584 216 Y HA 0.312 4.849 4.550 -0.021 0.000 0.358 216 Y C -2.540 173.110 175.900 -0.416 0.000 1.028 216 Y CA -2.807 55.158 58.100 -0.225 0.000 1.148 216 Y CB 0.973 39.390 38.460 -0.071 0.000 1.126 216 Y HN -0.042 nan 8.280 nan 0.000 0.658 217 P HA 0.336 nan 4.420 nan 0.000 0.300 217 P C -1.315 175.754 177.300 -0.385 0.000 1.326 217 P CA -0.682 62.243 63.100 -0.291 0.000 0.844 217 P CB 0.979 32.566 31.700 -0.189 0.000 0.992 218 Y N 0.792 121.147 120.300 0.091 0.000 2.393 218 Y HA 0.554 5.089 4.550 -0.025 0.000 0.341 218 Y C 0.117 176.088 175.900 0.117 0.000 0.988 218 Y CA -1.138 57.045 58.100 0.139 0.000 1.078 218 Y CB 1.838 40.411 38.460 0.189 0.000 1.203 218 Y HN 0.036 nan 8.280 nan 0.000 0.453 219 V N 4.381 124.465 119.914 0.283 0.000 2.495 219 V HA 0.535 4.636 4.120 -0.031 0.000 0.298 219 V C -0.453 175.772 176.094 0.219 0.000 1.031 219 V CA -0.950 61.467 62.300 0.195 0.000 0.871 219 V CB 1.804 33.706 31.823 0.131 0.000 0.988 219 V HN 0.640 nan 8.190 nan 0.000 0.432 220 V N 4.298 124.314 119.914 0.171 0.000 2.612 220 V HA 0.697 4.798 4.120 -0.031 0.000 0.301 220 V C -0.455 175.685 176.094 0.078 0.000 1.046 220 V CA -0.451 61.936 62.300 0.145 0.000 0.946 220 V CB 1.667 33.555 31.823 0.108 0.000 1.003 220 V HN 0.683 nan 8.190 nan 0.000 0.459 221 I N 5.164 125.756 120.570 0.038 0.000 2.411 221 I HA 0.379 4.530 4.170 -0.031 0.000 0.284 221 I C 0.117 176.173 176.117 -0.101 0.000 1.012 221 I CA -0.370 60.898 61.300 -0.054 0.000 1.119 221 I CB 1.480 39.458 38.000 -0.036 0.000 1.261 221 I HN 0.565 nan 8.210 nan 0.000 0.448 222 L N 0.000 121.100 121.223 -0.206 0.000 2.949 222 L HA 0.000 4.322 4.340 -0.031 0.000 0.249 222 L CA 0.000 54.699 54.840 -0.236 0.000 0.813 222 L CB 0.000 41.828 42.059 -0.386 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502