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 3ogy_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEVI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.887 174.900 -0.021 0.000 0.946 2 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 3 N N -0.175 118.508 118.700 -0.028 0.000 2.562 3 N HA 0.356 5.096 4.740 0.000 0.000 0.176 3 N C -0.568 174.904 175.510 -0.063 0.000 1.694 3 N CA -0.299 52.725 53.050 -0.044 0.000 1.152 3 N CB -0.253 38.208 38.487 -0.044 0.000 1.865 3 N HN 0.776 nan 8.380 nan 0.000 0.301 4 K N 1.350 121.698 120.400 -0.086 0.000 6.244 4 K HA -0.123 4.197 4.320 0.000 0.000 0.672 4 K C 0.150 176.666 176.600 -0.141 0.000 1.917 4 K CA 0.145 56.355 56.287 -0.128 0.000 1.561 4 K CB -1.236 31.205 32.500 -0.098 0.000 1.816 4 K HN 0.579 nan 8.250 nan 0.000 0.310 5 I N 0.787 121.245 120.570 -0.186 0.000 2.836 5 I HA 0.053 4.223 4.170 0.000 0.000 0.285 5 I C 0.708 176.785 176.117 -0.068 0.000 1.174 5 I CA 0.037 61.260 61.300 -0.128 0.000 1.405 5 I CB 0.328 38.229 38.000 -0.165 0.000 1.385 5 I HN 0.604 nan 8.210 nan 0.000 0.594 6 H N 7.310 126.335 119.070 -0.075 0.000 3.157 6 H HA 0.074 4.630 4.556 0.000 0.000 0.299 6 H C -1.472 173.837 175.328 -0.032 0.000 0.961 6 H CA -0.798 55.214 56.048 -0.061 0.000 1.428 6 H CB 0.733 30.497 29.762 0.002 0.000 1.459 6 H HN 0.464 nan 8.280 nan 0.000 0.566 7 P HA -0.190 nan 4.420 nan 0.000 0.222 7 P C 1.154 178.568 177.300 0.190 0.000 1.147 7 P CA 0.863 64.047 63.100 0.141 0.000 0.790 7 P CB 0.412 32.124 31.700 0.020 0.000 0.780 8 I N 0.437 121.142 120.570 0.225 0.000 2.235 8 I HA -0.036 4.134 4.170 0.000 0.000 0.241 8 I C 2.678 178.736 176.117 -0.098 0.000 1.085 8 I CA 1.733 63.056 61.300 0.037 0.000 1.378 8 I CB -2.162 35.808 38.000 -0.051 0.000 1.076 8 I HN 0.004 nan 8.210 nan 0.000 0.415 9 G N -0.126 108.588 108.800 -0.143 0.000 2.470 9 G HA2 -0.296 3.664 3.960 0.000 0.000 0.220 9 G HA3 -0.296 3.664 3.960 0.000 0.000 0.220 9 G C 1.618 176.511 174.900 -0.013 0.000 1.121 9 G CA 0.256 45.286 45.100 -0.117 0.000 0.766 9 G HN 0.318 nan 8.290 nan 0.000 0.553 10 F N 1.153 121.048 119.950 -0.090 0.000 2.387 10 F HA 0.252 4.779 4.527 0.000 0.000 0.294 10 F C 2.411 178.155 175.800 -0.093 0.000 1.093 10 F CA 0.416 58.367 58.000 -0.082 0.000 1.420 10 F CB 0.228 39.187 39.000 -0.068 0.000 1.086 10 F HN -0.080 nan 8.300 nan 0.000 0.531 11 R N 0.194 120.557 120.500 -0.230 0.000 2.200 11 R HA 0.021 4.361 4.340 0.000 0.000 0.208 11 R C 2.208 178.322 176.300 -0.310 0.000 1.033 11 R CA 0.154 56.067 56.100 -0.313 0.000 1.000 11 R CB -1.166 29.056 30.300 -0.131 0.000 0.906 11 R HN 0.295 nan 8.270 nan 0.000 0.462 12 L N 1.026 122.051 121.223 -0.331 0.000 2.082 12 L HA -0.245 4.095 4.340 0.000 0.000 0.223 12 L C 2.053 178.631 176.870 -0.487 0.000 1.086 12 L CA 2.434 56.974 54.840 -0.500 0.000 0.793 12 L CB -1.566 40.100 42.059 -0.655 0.000 0.896 12 L HN 0.279 nan 8.230 nan 0.000 0.441 13 G N -0.568 108.016 108.800 -0.360 0.000 2.628 13 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 13 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 13 G C 1.223 176.021 174.900 -0.171 0.000 1.240 13 G CA 1.073 46.036 45.100 -0.227 0.000 0.792 13 G HN 0.397 nan 8.290 nan 0.000 0.593 14 I N -1.614 118.849 120.570 -0.179 0.000 3.932 14 I HA 0.270 4.440 4.170 0.000 0.000 0.256 14 I C 2.036 178.082 176.117 -0.118 0.000 1.408 14 I CA 0.396 61.624 61.300 -0.118 0.000 0.882 14 I CB 0.974 38.912 38.000 -0.105 0.000 1.657 14 I HN 0.483 nan 8.210 nan 0.000 0.733 15 T N 0.411 114.923 114.554 -0.070 0.000 13.374 15 T HA -0.380 3.970 4.350 0.000 0.000 0.418 15 T C 0.440 175.105 174.700 -0.057 0.000 1.442 15 T CA 1.803 63.874 62.100 -0.048 0.000 2.353 15 T CB -1.015 67.829 68.868 -0.040 0.000 2.797 15 T HN 0.626 nan 8.240 nan 0.000 0.579 16 R N 4.102 124.548 120.500 -0.091 0.000 2.404 16 R HA 0.294 4.634 4.340 0.000 0.000 0.315 16 R C -1.206 175.010 176.300 -0.140 0.000 1.032 16 R CA 0.128 56.168 56.100 -0.100 0.000 0.992 16 R CB -0.108 30.119 30.300 -0.121 0.000 0.959 16 R HN 0.400 nan 8.270 nan 0.000 0.428 17 D N 4.313 124.682 120.400 -0.051 0.000 2.308 17 D HA 0.049 4.689 4.640 0.000 0.000 0.251 17 D C -0.093 176.235 176.300 0.045 0.000 1.127 17 D CA 0.089 54.100 54.000 0.020 0.000 0.876 17 D CB 0.416 41.264 40.800 0.080 0.000 1.176 17 D HN 0.369 nan 8.370 nan 0.000 0.446 18 W N 1.949 123.225 121.300 -0.040 0.000 2.626 18 W HA -0.141 4.519 4.660 0.000 0.000 0.331 18 W C 1.414 177.899 176.519 -0.057 0.000 1.076 18 W CA 0.624 57.932 57.345 -0.062 0.000 1.239 18 W CB 0.358 29.764 29.460 -0.091 0.000 1.129 18 W HN 0.540 nan 8.180 nan 0.000 0.557 19 E N 2.078 122.358 120.200 0.132 0.000 2.321 19 E HA -0.010 4.340 4.350 0.000 0.000 0.189 19 E C -0.207 176.439 176.600 0.076 0.000 1.125 19 E CA 0.361 56.798 56.400 0.063 0.000 1.005 19 E CB -0.001 29.703 29.700 0.007 0.000 1.140 19 E HN 0.251 nan 8.360 nan 0.000 0.457 20 S N 0.345 116.097 115.700 0.087 0.000 2.742 20 S HA 0.084 4.554 4.470 0.000 0.000 0.159 20 S C -1.133 173.329 174.600 -0.230 0.000 0.676 20 S CA -0.772 57.423 58.200 -0.008 0.000 0.897 20 S CB -0.098 63.084 63.200 -0.030 0.000 1.530 20 S HN 0.354 nan 8.310 nan 0.000 0.465 21 R N 3.809 124.255 120.500 -0.091 0.000 2.471 21 R HA 0.546 4.886 4.340 0.000 0.000 0.292 21 R C 0.125 176.398 176.300 -0.046 0.000 1.192 21 R CA -0.759 55.252 56.100 -0.149 0.000 1.257 21 R CB 0.156 30.470 30.300 0.023 0.000 1.130 21 R HN 0.561 nan 8.270 nan 0.000 0.558 22 W N 1.454 122.710 121.300 -0.074 0.000 3.429 22 W HA 0.497 5.157 4.660 0.000 0.000 0.355 22 W C -1.521 174.986 176.519 -0.020 0.000 1.131 22 W CA -1.463 55.855 57.345 -0.045 0.000 1.031 22 W CB 0.262 29.685 29.460 -0.062 0.000 1.534 22 W HN 0.171 nan 8.180 nan 0.000 0.605 23 Y N 0.879 121.439 120.300 0.433 0.000 2.633 23 Y HA 0.711 5.261 4.550 0.000 0.000 0.339 23 Y C -1.207 174.948 175.900 0.426 0.000 1.045 23 Y CA -1.148 57.125 58.100 0.289 0.000 1.098 23 Y CB 1.962 40.496 38.460 0.124 0.000 1.296 23 Y HN 0.746 nan 8.280 nan 0.000 0.494 24 A N 2.180 124.271 122.820 -1.215 0.000 2.521 24 A HA 0.533 4.853 4.320 0.000 0.000 0.298 24 A C -0.516 176.548 177.584 -0.867 0.000 1.044 24 A CA -0.229 51.339 52.037 -0.782 0.000 0.911 24 A CB -0.145 18.772 19.000 -0.139 0.000 1.376 24 A HN 1.391 nan 8.150 nan 0.000 0.392 25 G N 1.482 109.952 108.800 -0.551 0.000 2.690 25 G HA2 0.329 4.289 3.960 0.000 0.000 0.239 25 G HA3 0.329 4.289 3.960 0.000 0.000 0.239 25 G C 0.921 175.830 174.900 0.015 0.000 1.233 25 G CA 0.127 45.201 45.100 -0.044 0.000 0.847 25 G HN 1.142 nan 8.290 nan 0.000 0.588 26 K N 0.480 120.911 120.400 0.053 0.000 2.034 26 K HA -0.213 4.107 4.320 0.000 0.000 0.214 26 K C 2.055 178.691 176.600 0.059 0.000 1.051 26 K CA 1.471 57.780 56.287 0.037 0.000 0.931 26 K CB -0.312 32.201 32.500 0.022 0.000 0.715 26 K HN 0.335 nan 8.250 nan 0.000 0.446 27 K N 1.005 121.439 120.400 0.057 0.000 2.090 27 K HA -0.175 4.145 4.320 0.000 0.000 0.218 27 K C 0.652 177.309 176.600 0.095 0.000 1.055 27 K CA 1.702 58.027 56.287 0.063 0.000 0.941 27 K CB -0.223 32.307 32.500 0.050 0.000 0.722 27 K HN 0.512 nan 8.250 nan 0.000 0.458 28 Q N -1.746 118.110 119.800 0.093 0.000 2.320 28 Q HA 0.236 4.576 4.340 0.000 0.000 0.268 28 Q C -0.552 175.534 176.000 0.143 0.000 1.023 28 Q CA -0.167 55.715 55.803 0.130 0.000 0.744 28 Q CB 1.712 30.490 28.738 0.065 0.000 1.246 28 Q HN 0.298 nan 8.270 nan 0.000 0.462 29 Y N 1.900 122.220 120.300 0.034 0.000 2.623 29 Y HA 0.102 4.652 4.550 0.000 0.000 0.274 29 Y C 1.851 177.786 175.900 0.058 0.000 1.126 29 Y CA 0.045 58.184 58.100 0.066 0.000 1.061 29 Y CB 0.566 39.038 38.460 0.019 0.000 1.370 29 Y HN 0.501 nan 8.280 nan 0.000 0.537 30 R N 0.164 120.813 120.500 0.249 0.000 2.159 30 R HA -0.166 4.174 4.340 0.000 0.000 0.237 30 R C 1.296 177.521 176.300 -0.126 0.000 1.131 30 R CA 2.199 58.310 56.100 0.019 0.000 0.982 30 R CB -0.257 29.927 30.300 -0.194 0.000 0.868 30 R HN 0.498 nan 8.270 nan 0.000 0.453 31 H N -0.237 118.878 119.070 0.074 0.000 2.431 31 H HA 0.017 4.573 4.556 0.000 0.000 0.295 31 H C 2.046 177.353 175.328 -0.035 0.000 1.038 31 H CA 1.004 57.059 56.048 0.012 0.000 1.360 31 H CB 0.127 29.881 29.762 -0.015 0.000 1.433 31 H HN 0.220 nan 8.280 nan 0.000 0.536 32 L N 0.593 121.819 121.223 0.006 0.000 2.376 32 L HA -0.115 4.225 4.340 0.000 0.000 0.219 32 L C 2.350 179.238 176.870 0.029 0.000 1.133 32 L CA 0.296 55.022 54.840 -0.190 0.000 0.816 32 L CB -0.170 41.490 42.059 -0.665 0.000 0.933 32 L HN 0.121 nan 8.230 nan 0.000 0.449 33 L N -0.016 121.284 121.223 0.128 0.000 2.102 33 L HA -0.083 4.257 4.340 0.000 0.000 0.202 33 L C 2.141 179.083 176.870 0.120 0.000 1.076 33 L CA 1.443 56.395 54.840 0.186 0.000 0.761 33 L CB -0.341 41.866 42.059 0.246 0.000 0.921 33 L HN 0.085 nan 8.230 nan 0.000 0.444 34 L N -0.800 120.469 121.223 0.077 0.000 2.362 34 L HA -0.147 4.193 4.340 0.000 0.000 0.219 34 L C 2.269 179.175 176.870 0.059 0.000 1.134 34 L CA 1.013 55.888 54.840 0.058 0.000 0.807 34 L CB -0.038 42.045 42.059 0.040 0.000 0.927 34 L HN 0.491 nan 8.230 nan 0.000 0.447 35 E N -0.287 119.946 120.200 0.055 0.000 2.022 35 E HA -0.213 4.137 4.350 0.000 0.000 0.190 35 E C 1.566 178.192 176.600 0.044 0.000 0.973 35 E CA 1.079 57.496 56.400 0.028 0.000 0.816 35 E CB 0.040 29.727 29.700 -0.022 0.000 0.781 35 E HN 0.320 nan 8.360 nan 0.000 0.456 36 D N 0.140 120.584 120.400 0.073 0.000 2.191 36 D HA -0.233 4.407 4.640 0.000 0.000 0.195 36 D C 1.906 178.263 176.300 0.095 0.000 1.003 36 D CA 1.384 55.457 54.000 0.121 0.000 0.867 36 D CB -0.114 40.838 40.800 0.253 0.000 0.926 36 D HN 0.097 nan 8.370 nan 0.000 0.450 37 Q N 0.056 119.908 119.800 0.087 0.000 2.020 37 Q HA -0.051 4.289 4.340 0.000 0.000 0.198 37 Q C 2.037 178.068 176.000 0.051 0.000 0.974 37 Q CA 1.518 57.362 55.803 0.069 0.000 0.829 37 Q CB -0.063 28.715 28.738 0.067 0.000 0.894 37 Q HN 0.421 nan 8.270 nan 0.000 0.433 38 R N -0.237 120.290 120.500 0.045 0.000 2.152 38 R HA -0.092 4.248 4.340 0.000 0.000 0.232 38 R C 2.032 178.350 176.300 0.031 0.000 1.117 38 R CA 1.613 57.733 56.100 0.034 0.000 0.981 38 R CB -0.755 29.563 30.300 0.031 0.000 0.870 38 R HN 0.278 nan 8.270 nan 0.000 0.451 39 I N 1.264 121.855 120.570 0.035 0.000 2.163 39 I HA -0.198 3.972 4.170 0.000 0.000 0.240 39 I C 2.370 178.508 176.117 0.036 0.000 1.081 39 I CA 1.380 62.699 61.300 0.032 0.000 1.353 39 I CB -0.310 37.711 38.000 0.035 0.000 1.054 39 I HN 0.143 nan 8.210 nan 0.000 0.407 40 R N 0.885 121.410 120.500 0.042 0.000 2.341 40 R HA -0.091 4.249 4.340 0.000 0.000 0.213 40 R C 2.182 178.501 176.300 0.031 0.000 1.082 40 R CA 0.909 57.032 56.100 0.039 0.000 1.017 40 R CB -0.488 29.837 30.300 0.042 0.000 0.860 40 R HN 0.480 nan 8.270 nan 0.000 0.473 41 G N 0.489 109.307 108.800 0.029 0.000 2.430 41 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 41 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 41 G C 1.172 176.084 174.900 0.020 0.000 1.146 41 G CA 0.106 45.220 45.100 0.023 0.000 0.793 41 G HN 0.200 nan 8.290 nan 0.000 0.537 42 L N -0.320 120.917 121.223 0.023 0.000 2.609 42 L HA 0.498 4.838 4.340 0.000 0.000 0.230 42 L C 2.054 178.942 176.870 0.031 0.000 1.087 42 L CA 0.557 55.411 54.840 0.024 0.000 0.874 42 L CB 0.040 42.111 42.059 0.021 0.000 1.114 42 L HN 0.075 nan 8.230 nan 0.000 0.488 43 L N -0.774 120.469 121.223 0.034 0.000 2.395 43 L HA 0.009 4.349 4.340 0.000 0.000 0.218 43 L C 1.733 178.633 176.870 0.050 0.000 1.130 43 L CA 0.763 55.628 54.840 0.040 0.000 0.826 43 L CB -0.081 42.002 42.059 0.040 0.000 0.941 43 L HN 0.335 nan 8.230 nan 0.000 0.451 44 E N -0.567 119.660 120.200 0.045 0.000 2.452 44 E HA -0.030 4.320 4.350 0.000 0.000 0.197 44 E C 1.452 178.084 176.600 0.054 0.000 1.022 44 E CA 0.053 56.483 56.400 0.051 0.000 0.890 44 E CB 0.527 30.241 29.700 0.024 0.000 0.918 44 E HN 0.430 nan 8.360 nan 0.000 0.496 45 K N 1.402 121.828 120.400 0.043 0.000 2.049 45 K HA 0.034 4.354 4.320 0.000 0.000 0.214 45 K C 0.606 177.258 176.600 0.086 0.000 1.026 45 K CA 0.486 56.800 56.287 0.046 0.000 0.954 45 K CB 0.049 32.563 32.500 0.024 0.000 0.838 45 K HN -0.054 nan 8.250 nan 0.000 0.450 46 E N 1.584 121.821 120.200 0.061 0.000 2.053 46 E HA -0.002 4.348 4.350 0.000 0.000 0.297 46 E C -0.077 176.556 176.600 0.055 0.000 1.173 46 E CA 0.142 56.576 56.400 0.056 0.000 1.219 46 E CB 0.130 29.852 29.700 0.036 0.000 1.103 46 E HN 0.167 nan 8.360 nan 0.000 0.476 47 L N 0.306 121.575 121.223 0.076 0.000 5.204 47 L HA -0.062 4.278 4.340 0.000 0.000 0.544 47 L C 0.764 177.676 176.870 0.070 0.000 0.708 47 L CA 0.241 55.115 54.840 0.056 0.000 2.326 47 L CB -0.735 41.356 42.059 0.054 0.000 2.233 47 L HN 0.339 nan 8.230 nan 0.000 0.566 48 Y N 1.083 121.379 120.300 -0.005 0.000 2.256 48 Y HA -0.090 4.460 4.550 0.000 0.000 0.288 48 Y C 2.097 177.989 175.900 -0.014 0.000 1.155 48 Y CA 2.115 60.208 58.100 -0.013 0.000 1.203 48 Y CB -0.399 38.051 38.460 -0.016 0.000 0.980 48 Y HN 0.237 nan 8.280 nan 0.000 0.530 49 S N 0.255 115.816 115.700 -0.231 0.000 2.440 49 S HA -0.179 4.291 4.470 0.000 0.000 0.238 49 S C 2.100 176.561 174.600 -0.232 0.000 1.010 49 S CA 1.051 59.079 58.200 -0.286 0.000 0.972 49 S CB -0.561 62.576 63.200 -0.105 0.000 0.774 49 S HN 0.671 nan 8.310 nan 0.000 0.501 50 A N 0.429 123.159 122.820 -0.151 0.000 2.044 50 A HA 0.526 4.846 4.320 0.000 0.000 0.213 50 A C 1.304 178.818 177.584 -0.117 0.000 1.169 50 A CA 0.572 52.546 52.037 -0.104 0.000 0.724 50 A CB -0.531 18.442 19.000 -0.046 0.000 0.840 50 A HN 0.989 nan 8.150 nan 0.000 0.463 51 G N 0.570 109.287 108.800 -0.138 0.000 2.738 51 G HA2 -0.071 3.889 3.960 0.000 0.000 0.262 51 G HA3 -0.071 3.889 3.960 0.000 0.000 0.262 51 G C -0.162 174.738 174.900 0.000 0.000 1.032 51 G CA 0.038 45.085 45.100 -0.089 0.000 1.278 51 G HN 1.401 nan 8.290 nan 0.000 0.537 52 L N 0.175 121.426 121.223 0.047 0.000 2.350 52 L HA 0.843 5.183 4.340 0.000 0.000 0.275 52 L C 0.899 177.788 176.870 0.032 0.000 1.099 52 L CA -0.308 54.559 54.840 0.045 0.000 0.808 52 L CB 1.768 43.859 42.059 0.053 0.000 1.149 52 L HN 0.724 nan 8.230 nan 0.000 0.442 53 A N 3.589 126.419 122.820 0.017 0.000 2.564 53 A HA 0.457 4.777 4.320 0.000 0.000 0.279 53 A C 0.395 177.938 177.584 -0.068 0.000 1.232 53 A CA -0.351 51.677 52.037 -0.014 0.000 0.950 53 A CB 0.134 19.131 19.000 -0.004 0.000 1.138 53 A HN 0.885 nan 8.150 nan 0.000 0.526 54 R N -1.427 119.008 120.500 -0.108 0.000 3.197 54 R HA 0.364 4.704 4.340 0.000 0.000 0.261 54 R C -2.446 173.718 176.300 -0.226 0.000 1.015 54 R CA -0.289 55.663 56.100 -0.247 0.000 0.949 54 R CB 1.115 31.096 30.300 -0.532 0.000 1.256 54 R HN 0.053 nan 8.270 nan 0.000 0.514 55 V N 3.032 122.856 119.914 -0.151 0.000 2.454 55 V HA 0.192 4.312 4.120 0.000 0.000 0.267 55 V C -0.693 175.395 176.094 -0.010 0.000 0.993 55 V CA -0.726 61.548 62.300 -0.042 0.000 0.836 55 V CB 1.140 32.972 31.823 0.014 0.000 1.055 55 V HN 0.691 nan 8.190 nan 0.000 0.452 56 D N 3.461 123.866 120.400 0.007 0.000 2.345 56 D HA 0.510 5.150 4.640 0.000 0.000 0.247 56 D C -0.453 175.923 176.300 0.127 0.000 1.108 56 D CA 0.285 54.335 54.000 0.083 0.000 0.894 56 D CB 0.907 41.797 40.800 0.149 0.000 1.203 56 D HN 0.448 nan 8.370 nan 0.000 0.430 57 I N 2.933 123.598 120.570 0.157 0.000 2.529 57 I HA 0.212 4.382 4.170 0.000 0.000 0.284 57 I C -0.493 175.813 176.117 0.315 0.000 1.088 57 I CA -0.631 60.789 61.300 0.201 0.000 1.062 57 I CB 1.686 39.814 38.000 0.213 0.000 1.218 57 I HN 0.340 nan 8.210 nan 0.000 0.442 58 E N 6.284 126.623 120.200 0.232 0.000 2.221 58 E HA 0.770 5.120 4.350 0.000 0.000 0.268 58 E C -0.901 175.783 176.600 0.140 0.000 0.933 58 E CA -1.028 55.525 56.400 0.255 0.000 0.809 58 E CB 2.755 32.550 29.700 0.158 0.000 1.190 58 E HN 0.455 nan 8.360 nan 0.000 0.406 59 R N -0.182 120.401 120.500 0.138 0.000 2.781 59 R HA 0.729 5.069 4.340 0.000 0.000 0.268 59 R C -0.561 175.757 176.300 0.030 0.000 1.047 59 R CA -0.375 55.709 56.100 -0.028 0.000 0.925 59 R CB 1.694 31.795 30.300 -0.331 0.000 1.246 59 R HN 0.586 nan 8.270 nan 0.000 0.456 60 A N -0.273 122.533 122.820 -0.024 0.000 1.429 60 A HA 0.553 4.873 4.320 0.000 0.000 0.212 60 A C -0.980 176.595 177.584 -0.014 0.000 1.863 60 A CA 0.692 52.737 52.037 0.014 0.000 1.494 60 A CB 0.620 19.633 19.000 0.022 0.000 1.413 60 A HN 0.693 nan 8.150 nan 0.000 0.338 61 A N -0.252 122.541 122.820 -0.044 0.000 2.770 61 A HA 0.540 4.860 4.320 0.000 0.000 0.295 61 A C -0.257 177.289 177.584 -0.063 0.000 1.256 61 A CA 0.597 52.603 52.037 -0.051 0.000 0.870 61 A CB -0.290 18.697 19.000 -0.023 0.000 1.451 61 A HN 0.625 nan 8.150 nan 0.000 0.505 62 D N -0.076 120.267 120.400 -0.095 0.000 2.981 62 D HA -0.145 4.495 4.640 0.000 0.000 0.203 62 D C 0.094 176.347 176.300 -0.078 0.000 1.049 62 D CA 1.990 55.937 54.000 -0.089 0.000 1.003 62 D CB -0.883 39.878 40.800 -0.065 0.000 1.085 62 D HN 0.873 nan 8.370 nan 0.000 0.432 63 N N -0.075 118.578 118.700 -0.078 0.000 2.384 63 N HA 0.632 5.372 4.740 0.000 0.000 0.301 63 N C -0.532 174.932 175.510 -0.077 0.000 1.133 63 N CA -0.586 52.428 53.050 -0.061 0.000 0.853 63 N CB 1.835 40.301 38.487 -0.036 0.000 1.241 63 N HN -0.035 nan 8.380 nan 0.000 0.502 64 V N -0.683 119.198 119.914 -0.055 0.000 2.876 64 V HA 0.660 4.780 4.120 0.000 0.000 0.312 64 V C 0.943 177.034 176.094 -0.005 0.000 1.085 64 V CA -0.712 61.558 62.300 -0.050 0.000 0.945 64 V CB 1.253 33.039 31.823 -0.061 0.000 1.017 64 V HN 0.934 nan 8.190 nan 0.000 0.428 65 A N 1.912 124.747 122.820 0.025 0.000 1.887 65 A HA 0.197 4.517 4.320 0.000 0.000 0.212 65 A C 1.340 178.957 177.584 0.055 0.000 1.198 65 A CA 1.114 53.181 52.037 0.050 0.000 0.628 65 A CB -0.253 18.797 19.000 0.083 0.000 0.847 65 A HN 1.602 nan 8.150 nan 0.000 0.449 66 V N 1.067 121.019 119.914 0.063 0.000 3.473 66 V HA -0.246 3.874 4.120 0.000 0.000 0.186 66 V C 0.551 176.693 176.094 0.079 0.000 0.493 66 V CA 1.148 63.486 62.300 0.063 0.000 1.050 66 V CB -3.166 28.681 31.823 0.040 0.000 1.180 66 V HN 0.570 nan 8.190 nan 0.000 1.120 67 T N 0.940 115.557 114.554 0.105 0.000 2.867 67 T HA 0.337 4.687 4.350 0.000 0.000 0.297 67 T C 0.143 174.969 174.700 0.209 0.000 0.989 67 T CA 0.101 62.283 62.100 0.137 0.000 1.159 67 T CB 1.293 70.260 68.868 0.165 0.000 0.928 67 T HN 0.319 nan 8.240 nan 0.000 0.538 68 V N 5.507 125.536 119.914 0.191 0.000 2.409 68 V HA 0.281 4.401 4.120 0.000 0.000 0.291 68 V C 0.041 176.303 176.094 0.280 0.000 1.020 68 V CA -0.927 61.500 62.300 0.213 0.000 0.848 68 V CB 0.981 32.866 31.823 0.104 0.000 0.990 68 V HN 0.911 nan 8.190 nan 0.000 0.430 69 H N 3.379 122.459 119.070 0.017 0.000 2.517 69 H HA 0.724 5.280 4.556 0.000 0.000 0.317 69 H C -0.864 174.467 175.328 0.005 0.000 1.080 69 H CA -0.796 55.258 56.048 0.010 0.000 1.301 69 H CB 2.059 31.828 29.762 0.011 0.000 1.425 69 H HN 0.413 nan 8.280 nan 0.000 0.471 70 V N 1.304 121.282 119.914 0.107 0.000 2.925 70 V HA 0.249 4.369 4.120 0.000 0.000 0.311 70 V C 0.609 176.717 176.094 0.023 0.000 1.104 70 V CA -0.622 61.708 62.300 0.050 0.000 0.954 70 V CB 1.846 33.685 31.823 0.027 0.000 1.022 70 V HN 0.936 nan 8.190 nan 0.000 0.427 71 A N 2.320 125.142 122.820 0.003 0.000 2.123 71 A HA 0.174 4.494 4.320 0.000 0.000 0.214 71 A C 1.022 178.593 177.584 -0.021 0.000 1.152 71 A CA 0.841 52.872 52.037 -0.010 0.000 0.728 71 A CB 0.028 19.016 19.000 -0.020 0.000 0.814 71 A HN 0.644 nan 8.150 nan 0.000 0.464 72 K N 0.470 120.854 120.400 -0.027 0.000 2.827 72 K HA 0.249 4.569 4.320 0.000 0.000 0.186 72 K C -2.586 173.998 176.600 -0.026 0.000 1.093 72 K CA -1.442 54.826 56.287 -0.033 0.000 0.993 72 K CB 1.441 33.911 32.500 -0.050 0.000 1.199 72 K HN 0.046 nan 8.250 nan 0.000 0.598 73 P HA 0.072 nan 4.420 nan 0.000 0.253 73 P C 0.786 178.077 177.300 -0.014 0.000 1.260 73 P CA 0.226 63.319 63.100 -0.013 0.000 0.800 73 P CB 0.437 32.131 31.700 -0.011 0.000 1.162 74 G N -0.119 108.670 108.800 -0.019 0.000 2.848 74 G HA2 0.049 4.009 3.960 0.000 0.000 0.208 74 G HA3 0.049 4.009 3.960 0.000 0.000 0.208 74 G C 1.008 175.898 174.900 -0.018 0.000 1.152 74 G CA 0.182 45.271 45.100 -0.018 0.000 0.789 74 G HN 0.234 nan 8.290 nan 0.000 0.531 75 V N 0.070 119.973 119.914 -0.020 0.000 3.502 75 V HA 0.017 4.137 4.120 0.000 0.000 0.288 75 V C 2.311 178.398 176.094 -0.011 0.000 1.461 75 V CA 0.732 63.021 62.300 -0.019 0.000 1.029 75 V CB 0.828 32.633 31.823 -0.029 0.000 0.843 75 V HN 0.270 nan 8.190 nan 0.000 0.438 76 V N -1.464 118.445 119.914 -0.009 0.000 2.725 76 V HA 0.082 4.202 4.120 0.000 0.000 0.247 76 V C 1.844 177.938 176.094 -0.000 0.000 1.058 76 V CA 1.519 63.819 62.300 -0.001 0.000 1.080 76 V CB -0.212 31.613 31.823 0.004 0.000 0.713 76 V HN 0.408 nan 8.190 nan 0.000 0.465 77 I N 0.962 121.530 120.570 -0.004 0.000 2.703 77 I HA 0.504 4.674 4.170 0.000 0.000 0.259 77 I C 1.614 177.729 176.117 -0.004 0.000 1.151 77 I CA 0.908 62.206 61.300 -0.003 0.000 1.470 77 I CB -0.470 37.527 38.000 -0.006 0.000 1.112 77 I HN 0.619 nan 8.210 nan 0.000 0.437 78 G N 2.449 111.245 108.800 -0.005 0.000 2.484 78 G HA2 -0.244 3.716 3.960 0.000 0.000 0.225 78 G HA3 -0.244 3.716 3.960 0.000 0.000 0.225 78 G C 0.145 175.042 174.900 -0.006 0.000 1.250 78 G CA -0.084 45.013 45.100 -0.005 0.000 0.926 78 G HN 0.489 nan 8.290 nan 0.000 0.581 79 R N 0.730 121.227 120.500 -0.005 0.000 4.048 79 R HA 0.564 4.904 4.340 0.000 0.000 0.290 79 R C 1.135 177.433 176.300 -0.005 0.000 1.519 79 R CA 0.545 56.642 56.100 -0.005 0.000 1.446 79 R CB 0.119 30.416 30.300 -0.005 0.000 1.455 79 R HN 2.476 nan 8.270 nan 0.000 0.706 80 G N -0.453 108.344 108.800 -0.005 0.000 2.316 80 G HA2 -0.153 3.807 3.960 0.000 0.000 0.203 80 G HA3 -0.153 3.807 3.960 0.000 0.000 0.203 80 G C 0.591 175.489 174.900 -0.004 0.000 0.999 80 G CA -0.389 44.708 45.100 -0.005 0.000 0.649 80 G HN 1.096 nan 8.290 nan 0.000 0.489 81 G N -0.358 108.440 108.800 -0.004 0.000 2.598 81 G HA2 0.130 4.090 3.960 0.000 0.000 0.221 81 G HA3 0.130 4.090 3.960 0.000 0.000 0.221 81 G C 0.319 175.217 174.900 -0.002 0.000 1.019 81 G CA 0.923 46.022 45.100 -0.003 0.000 0.912 81 G HN 0.593 nan 8.290 nan 0.000 0.574 82 E N -0.485 119.713 120.200 -0.002 0.000 2.201 82 E HA 0.131 4.481 4.350 0.000 0.000 0.193 82 E C 2.267 178.867 176.600 -0.000 0.000 0.957 82 E CA 0.432 56.831 56.400 -0.001 0.000 0.858 82 E CB 0.306 30.005 29.700 -0.001 0.000 0.816 82 E HN 0.251 nan 8.360 nan 0.000 0.475 83 R N 2.116 122.616 120.500 -0.000 0.000 2.082 83 R HA -0.065 4.275 4.340 0.000 0.000 0.228 83 R C 2.191 178.493 176.300 0.003 0.000 1.140 83 R CA 1.413 57.514 56.100 0.001 0.000 0.920 83 R CB -0.872 29.428 30.300 0.000 0.000 0.828 83 R HN 0.226 nan 8.270 nan 0.000 0.430 84 I N 0.424 120.996 120.570 0.003 0.000 2.657 84 I HA -0.246 3.924 4.170 0.000 0.000 0.261 84 I C 1.759 177.878 176.117 0.003 0.000 1.212 84 I CA 1.234 62.536 61.300 0.004 0.000 1.453 84 I CB -0.066 37.936 38.000 0.004 0.000 1.092 84 I HN 0.174 nan 8.210 nan 0.000 0.452 85 R N 0.595 121.096 120.500 0.002 0.000 2.148 85 R HA -0.084 4.256 4.340 0.000 0.000 0.227 85 R C 1.868 178.169 176.300 0.001 0.000 1.103 85 R CA 1.762 57.863 56.100 0.001 0.000 0.983 85 R CB -0.396 29.903 30.300 -0.000 0.000 0.874 85 R HN 0.522 nan 8.270 nan 0.000 0.451 86 V N -2.218 117.697 119.914 0.002 0.000 3.542 86 V HA 0.262 4.382 4.120 0.000 0.000 0.296 86 V C 1.054 177.151 176.094 0.005 0.000 1.364 86 V CA 0.411 62.713 62.300 0.003 0.000 1.118 86 V CB 0.072 31.897 31.823 0.003 0.000 0.972 86 V HN 0.144 nan 8.190 nan 0.000 0.430 87 L N -0.729 120.497 121.223 0.006 0.000 2.609 87 L HA 0.376 4.716 4.340 0.000 0.000 0.230 87 L C 2.558 179.433 176.870 0.008 0.000 1.087 87 L CA 0.190 55.035 54.840 0.009 0.000 0.874 87 L CB 0.000 42.066 42.059 0.012 0.000 1.114 87 L HN 0.169 nan 8.230 nan 0.000 0.488 88 R N -0.137 120.366 120.500 0.005 0.000 2.276 88 R HA -0.078 4.262 4.340 0.000 0.000 0.196 88 R C 1.739 178.039 176.300 -0.000 0.000 0.961 88 R CA 0.390 56.492 56.100 0.003 0.000 1.024 88 R CB 0.270 30.570 30.300 0.001 0.000 0.940 88 R HN 0.172 nan 8.270 nan 0.000 0.480 89 E N 1.340 121.540 120.200 0.001 0.000 2.060 89 E HA -0.101 4.249 4.350 0.000 0.000 0.189 89 E C 1.530 178.130 176.600 0.000 0.000 0.974 89 E CA 1.102 57.501 56.400 -0.001 0.000 0.808 89 E CB 0.168 29.868 29.700 -0.000 0.000 0.768 89 E HN 0.045 nan 8.360 nan 0.000 0.453 90 E N 0.538 120.739 120.200 0.003 0.000 2.153 90 E HA -0.138 4.212 4.350 0.000 0.000 0.194 90 E C 2.195 178.797 176.600 0.003 0.000 0.988 90 E CA 0.670 57.072 56.400 0.004 0.000 0.811 90 E CB -0.124 29.581 29.700 0.008 0.000 0.746 90 E HN 0.377 nan 8.360 nan 0.000 0.466 91 L N 0.347 121.571 121.223 0.003 0.000 1.973 91 L HA -0.107 4.233 4.340 0.000 0.000 0.208 91 L C 2.391 179.258 176.870 -0.006 0.000 1.073 91 L CA 1.255 56.096 54.840 0.001 0.000 0.746 91 L CB -0.537 41.523 42.059 0.002 0.000 0.891 91 L HN 0.039 nan 8.230 nan 0.000 0.433 92 A N -0.669 122.146 122.820 -0.008 0.000 2.248 92 A HA -0.175 4.145 4.320 0.000 0.000 0.210 92 A C 2.243 179.820 177.584 -0.012 0.000 1.174 92 A CA 1.085 53.114 52.037 -0.014 0.000 0.750 92 A CB -0.466 18.526 19.000 -0.014 0.000 0.780 92 A HN 0.340 nan 8.150 nan 0.000 0.478 93 K N -0.136 120.260 120.400 -0.007 0.000 2.057 93 K HA -0.125 4.195 4.320 0.000 0.000 0.206 93 K C 1.662 178.258 176.600 -0.007 0.000 1.050 93 K CA 1.782 58.065 56.287 -0.006 0.000 0.935 93 K CB -0.203 32.296 32.500 -0.002 0.000 0.715 93 K HN 0.555 nan 8.250 nan 0.000 0.439 94 L N -2.171 119.048 121.223 -0.006 0.000 2.388 94 L HA 0.267 4.607 4.340 0.000 0.000 0.209 94 L C 0.652 177.514 176.870 -0.013 0.000 1.061 94 L CA 0.297 55.134 54.840 -0.006 0.000 0.834 94 L CB -0.375 41.683 42.059 -0.000 0.000 1.029 94 L HN -0.272 nan 8.230 nan 0.000 0.473 95 T N 1.904 116.448 114.554 -0.017 0.000 2.723 95 T HA 0.460 4.810 4.350 0.000 0.000 0.297 95 T C 0.989 175.669 174.700 -0.033 0.000 0.925 95 T CA 0.073 62.155 62.100 -0.029 0.000 1.030 95 T CB 0.921 69.769 68.868 -0.034 0.000 0.905 95 T HN 0.443 nan 8.240 nan 0.000 0.502 96 G N 3.962 112.739 108.800 -0.039 0.000 3.397 96 G HA2 0.164 4.124 3.960 0.000 0.000 0.248 96 G HA3 0.164 4.124 3.960 0.000 0.000 0.248 96 G C 0.303 175.176 174.900 -0.045 0.000 1.284 96 G CA -0.104 44.973 45.100 -0.039 0.000 1.570 96 G HN 0.518 nan 8.290 nan 0.000 0.587 97 K N -0.576 119.796 120.400 -0.046 0.000 2.261 97 K HA 0.287 4.607 4.320 0.000 0.000 0.242 97 K C -0.600 175.977 176.600 -0.039 0.000 1.083 97 K CA -1.066 55.191 56.287 -0.050 0.000 0.880 97 K CB 1.057 33.516 32.500 -0.069 0.000 1.353 97 K HN -0.061 nan 8.250 nan 0.000 0.486 98 N N 2.197 120.874 118.700 -0.038 0.000 2.767 98 N HA 0.101 4.841 4.740 0.000 0.000 0.238 98 N C -0.980 174.514 175.510 -0.028 0.000 1.083 98 N CA -0.166 52.866 53.050 -0.029 0.000 0.964 98 N CB 0.533 39.005 38.487 -0.025 0.000 1.252 98 N HN 0.382 nan 8.380 nan 0.000 0.512 99 V N 1.589 121.489 119.914 -0.024 0.000 2.427 99 V HA 0.555 4.675 4.120 0.000 0.000 0.268 99 V C 1.113 177.201 176.094 -0.009 0.000 1.046 99 V CA -1.002 61.286 62.300 -0.019 0.000 0.970 99 V CB 0.138 31.951 31.823 -0.017 0.000 1.001 99 V HN 0.453 nan 8.190 nan 0.000 0.476 100 A N 5.086 127.902 122.820 -0.005 0.000 2.645 100 A HA 0.860 5.180 4.320 0.000 0.000 0.245 100 A C 0.149 177.738 177.584 0.008 0.000 1.758 100 A CA -0.299 51.738 52.037 0.001 0.000 0.850 100 A CB 0.303 19.305 19.000 0.003 0.000 1.656 100 A HN 1.671 nan 8.150 nan 0.000 0.641 101 L N -0.324 120.906 121.223 0.012 0.000 3.762 101 L HA 0.121 4.461 4.340 0.000 0.000 0.223 101 L C -1.157 175.723 176.870 0.016 0.000 1.010 101 L CA -0.446 54.406 54.840 0.019 0.000 1.379 101 L CB -0.050 42.019 42.059 0.017 0.000 1.804 101 L HN 0.816 nan 8.230 nan 0.000 0.720 102 N N 1.527 120.238 118.700 0.019 0.000 2.327 102 N HA 0.644 5.384 4.740 0.000 0.000 0.257 102 N C -0.910 174.602 175.510 0.003 0.000 1.281 102 N CA -0.379 52.674 53.050 0.006 0.000 0.942 102 N CB 2.078 40.566 38.487 0.001 0.000 1.199 102 N HN 0.173 nan 8.380 nan 0.000 0.532 103 V N 0.730 120.631 119.914 -0.022 0.000 2.789 103 V HA 0.114 4.234 4.120 0.000 0.000 0.300 103 V C -0.617 175.427 176.094 -0.082 0.000 1.184 103 V CA -0.721 61.559 62.300 -0.034 0.000 0.930 103 V CB 2.097 33.914 31.823 -0.011 0.000 1.041 103 V HN 0.531 nan 8.190 nan 0.000 0.430 104 Q N 2.192 121.897 119.800 -0.159 0.000 2.204 104 Q HA 0.577 4.917 4.340 0.000 0.000 0.254 104 Q C -0.093 175.848 176.000 -0.097 0.000 0.981 104 Q CA -0.306 55.389 55.803 -0.179 0.000 0.897 104 Q CB 2.656 31.180 28.738 -0.357 0.000 1.273 104 Q HN 0.902 nan 8.270 nan 0.000 0.464 105 E N -0.358 119.803 120.200 -0.066 0.000 3.597 105 E HA 0.491 4.841 4.350 0.000 0.000 0.372 105 E C -1.036 175.559 176.600 -0.008 0.000 0.630 105 E CA -0.549 55.834 56.400 -0.027 0.000 2.363 105 E CB 1.033 30.718 29.700 -0.025 0.000 2.062 105 E HN 0.264 nan 8.360 nan 0.000 0.569 106 V N 1.926 121.838 119.914 -0.004 0.000 2.559 106 V HA 0.058 4.178 4.120 0.000 0.000 0.289 106 V C -0.685 175.407 176.094 -0.004 0.000 1.036 106 V CA -0.477 61.827 62.300 0.006 0.000 0.887 106 V CB 1.358 33.187 31.823 0.010 0.000 1.022 106 V HN 0.541 nan 8.190 nan 0.000 0.442 107 Q N 2.536 122.334 119.800 -0.003 0.000 2.547 107 Q HA 0.164 4.504 4.340 0.000 0.000 0.217 107 Q C 0.514 176.508 176.000 -0.010 0.000 0.978 107 Q CA 0.594 56.392 55.803 -0.008 0.000 0.962 107 Q CB -0.147 28.586 28.738 -0.008 0.000 0.990 107 Q HN 0.623 nan 8.270 nan 0.000 0.538 108 N N -1.434 117.261 118.700 -0.008 0.000 4.961 108 N HA -0.023 4.717 4.740 0.000 0.000 0.150 108 N C -2.683 172.820 175.510 -0.012 0.000 1.269 108 N CA -0.317 52.726 53.050 -0.012 0.000 0.971 108 N CB 0.752 39.231 38.487 -0.014 0.000 1.663 108 N HN -0.161 nan 8.380 nan 0.000 0.929 109 P HA -0.046 nan 4.420 nan 0.000 0.225 109 P C 0.596 177.882 177.300 -0.024 0.000 1.148 109 P CA 0.945 64.033 63.100 -0.019 0.000 0.779 109 P CB 0.436 32.120 31.700 -0.027 0.000 0.780 110 N N -0.605 118.081 118.700 -0.023 0.000 2.467 110 N HA 0.053 4.793 4.740 0.000 0.000 0.184 110 N C 1.393 176.893 175.510 -0.017 0.000 1.106 110 N CA 0.515 53.551 53.050 -0.023 0.000 0.892 110 N CB -0.149 38.325 38.487 -0.023 0.000 0.969 110 N HN 0.288 nan 8.380 nan 0.000 0.454 111 L N -0.802 120.412 121.223 -0.014 0.000 2.766 111 L HA 0.226 4.566 4.340 0.000 0.000 0.242 111 L C 0.423 177.291 176.870 -0.003 0.000 1.136 111 L CA -0.063 54.771 54.840 -0.011 0.000 0.933 111 L CB 0.527 42.577 42.059 -0.016 0.000 1.241 111 L HN -0.111 nan 8.230 nan 0.000 0.522 112 S N -0.455 115.242 115.700 -0.006 0.000 2.462 112 S HA 0.565 5.035 4.470 0.000 0.000 0.294 112 S C 0.914 175.504 174.600 -0.017 0.000 1.144 112 S CA 0.019 58.217 58.200 -0.004 0.000 1.088 112 S CB 1.932 65.131 63.200 -0.002 0.000 1.009 112 S HN 0.234 nan 8.310 nan 0.000 0.484 113 A N 6.743 129.553 122.820 -0.017 0.000 1.843 113 A HA 0.240 4.560 4.320 0.000 0.000 0.213 113 A C -0.818 176.709 177.584 -0.096 0.000 1.202 113 A CA 0.730 52.740 52.037 -0.044 0.000 0.607 113 A CB -1.728 17.258 19.000 -0.023 0.000 0.847 113 A HN 0.687 nan 8.150 nan 0.000 0.445 114 P HA -0.101 nan 4.420 nan 0.000 0.226 114 P C 1.181 178.432 177.300 -0.082 0.000 1.146 114 P CA 0.771 63.797 63.100 -0.124 0.000 0.773 114 P CB -0.054 31.588 31.700 -0.095 0.000 0.772 115 L N -1.594 119.594 121.223 -0.059 0.000 2.084 115 L HA -0.059 4.281 4.340 0.000 0.000 0.202 115 L C 2.184 179.019 176.870 -0.057 0.000 1.074 115 L CA 1.081 55.895 54.840 -0.044 0.000 0.757 115 L CB -0.911 41.129 42.059 -0.031 0.000 0.918 115 L HN -0.163 nan 8.230 nan 0.000 0.444 116 V N 0.184 120.061 119.914 -0.062 0.000 2.626 116 V HA -0.198 3.922 4.120 0.000 0.000 0.252 116 V C 2.683 178.723 176.094 -0.090 0.000 1.067 116 V CA 1.500 63.760 62.300 -0.067 0.000 1.081 116 V CB -1.069 30.723 31.823 -0.052 0.000 0.686 116 V HN 0.432 nan 8.190 nan 0.000 0.468 117 A N -0.458 122.291 122.820 -0.118 0.000 1.969 117 A HA -0.218 4.102 4.320 0.000 0.000 0.218 117 A C 2.235 179.716 177.584 -0.172 0.000 1.169 117 A CA 1.619 53.553 52.037 -0.170 0.000 0.635 117 A CB -0.331 18.526 19.000 -0.237 0.000 0.810 117 A HN 0.605 nan 8.150 nan 0.000 0.445 118 Q N -1.212 118.519 119.800 -0.115 0.000 2.163 118 Q HA -0.036 4.304 4.340 0.000 0.000 0.198 118 Q C 2.270 178.245 176.000 -0.041 0.000 0.954 118 Q CA 1.000 56.768 55.803 -0.058 0.000 0.851 118 Q CB -0.099 28.664 28.738 0.042 0.000 0.928 118 Q HN 0.686 nan 8.270 nan 0.000 0.459 119 R N 0.313 120.776 120.500 -0.061 0.000 2.105 119 R HA -0.151 4.189 4.340 0.000 0.000 0.239 119 R C 1.934 178.174 176.300 -0.100 0.000 1.135 119 R CA 1.202 57.256 56.100 -0.077 0.000 0.967 119 R CB -0.084 30.168 30.300 -0.081 0.000 0.861 119 R HN 0.087 nan 8.270 nan 0.000 0.442 120 V N 0.564 120.418 119.914 -0.099 0.000 2.302 120 V HA -0.104 4.016 4.120 0.000 0.000 0.243 120 V C 2.373 178.416 176.094 -0.084 0.000 1.036 120 V CA 1.585 63.826 62.300 -0.098 0.000 1.020 120 V CB -0.472 31.300 31.823 -0.085 0.000 0.657 120 V HN 0.570 nan 8.190 nan 0.000 0.453 121 A N -0.216 122.541 122.820 -0.105 0.000 1.969 121 A HA -0.378 3.942 4.320 0.000 0.000 0.223 121 A C 2.071 179.625 177.584 -0.049 0.000 1.218 121 A CA 2.683 54.656 52.037 -0.107 0.000 0.667 121 A CB -0.624 18.282 19.000 -0.157 0.000 0.826 121 A HN 0.695 nan 8.150 nan 0.000 0.472 122 E N -1.011 119.172 120.200 -0.028 0.000 2.028 122 E HA -0.200 4.150 4.350 0.000 0.000 0.190 122 E C 2.289 178.902 176.600 0.022 0.000 0.984 122 E CA 1.121 57.527 56.400 0.010 0.000 0.800 122 E CB -0.281 29.430 29.700 0.019 0.000 0.758 122 E HN 0.761 nan 8.360 nan 0.000 0.448 123 Q N 0.142 119.907 119.800 -0.059 0.000 2.268 123 Q HA -0.212 4.128 4.340 0.000 0.000 0.210 123 Q C 2.016 178.143 176.000 0.211 0.000 0.988 123 Q CA 0.952 56.705 55.803 -0.083 0.000 0.883 123 Q CB -0.095 28.421 28.738 -0.371 0.000 0.911 123 Q HN 0.223 nan 8.270 nan 0.000 0.430 124 I N 0.660 121.302 120.570 0.119 0.000 2.333 124 I HA -0.170 4.000 4.170 0.000 0.000 0.246 124 I C 1.565 177.771 176.117 0.148 0.000 1.106 124 I CA 1.344 62.735 61.300 0.151 0.000 1.411 124 I CB -0.114 37.940 38.000 0.091 0.000 1.082 124 I HN 0.095 nan 8.210 nan 0.000 0.420 125 E N -0.051 120.198 120.200 0.083 0.000 2.516 125 E HA -0.077 4.273 4.350 0.000 0.000 0.199 125 E C 1.605 178.262 176.600 0.095 0.000 1.069 125 E CA 0.331 56.756 56.400 0.042 0.000 0.876 125 E CB -0.007 29.697 29.700 0.007 0.000 0.843 125 E HN 0.416 nan 8.360 nan 0.000 0.530 126 R N 0.116 120.728 120.500 0.187 0.000 2.397 126 R HA 0.210 4.550 4.340 0.000 0.000 0.241 126 R C -0.128 176.247 176.300 0.125 0.000 0.914 126 R CA -0.171 56.055 56.100 0.211 0.000 1.071 126 R CB 0.493 31.045 30.300 0.420 0.000 1.116 126 R HN -0.112 nan 8.270 nan 0.000 0.524 127 R N -0.634 119.969 120.500 0.172 0.000 3.515 127 R HA -0.132 4.208 4.340 0.000 0.000 0.292 127 R C -1.044 175.261 176.300 0.009 0.000 1.148 127 R CA 0.348 56.508 56.100 0.099 0.000 0.786 127 R CB -2.787 27.529 30.300 0.026 0.000 1.327 127 R HN 0.059 nan 8.270 nan 0.000 0.454 128 F N 0.432 120.413 119.950 0.051 0.000 2.380 128 F HA 0.512 5.039 4.527 0.000 0.000 0.325 128 F C 1.513 177.332 175.800 0.032 0.000 1.136 128 F CA -0.234 57.786 58.000 0.034 0.000 1.171 128 F CB 0.647 39.663 39.000 0.027 0.000 1.230 128 F HN 0.177 nan 8.300 nan 0.000 0.554 129 A N 2.340 125.286 122.820 0.210 0.000 2.496 129 A HA 0.252 4.572 4.320 0.000 0.000 0.278 129 A C 0.996 178.660 177.584 0.133 0.000 1.137 129 A CA -0.288 51.826 52.037 0.128 0.000 0.805 129 A CB -0.508 18.550 19.000 0.098 0.000 1.077 129 A HN 0.731 nan 8.150 nan 0.000 0.513 130 V N 4.203 124.181 119.914 0.107 0.000 2.287 130 V HA -0.309 3.811 4.120 0.000 0.000 0.248 130 V C 2.642 178.779 176.094 0.072 0.000 1.053 130 V CA 2.554 64.910 62.300 0.092 0.000 1.027 130 V CB -1.043 30.832 31.823 0.085 0.000 0.646 130 V HN 1.087 nan 8.190 nan 0.000 0.447 131 R N 0.703 121.243 120.500 0.067 0.000 2.143 131 R HA -0.277 4.063 4.340 0.000 0.000 0.239 131 R C 2.490 178.823 176.300 0.054 0.000 1.126 131 R CA 2.678 58.814 56.100 0.061 0.000 0.927 131 R CB -0.613 29.721 30.300 0.056 0.000 0.860 131 R HN 0.420 nan 8.270 nan 0.000 0.433 132 R N -0.302 120.233 120.500 0.059 0.000 2.120 132 R HA -0.064 4.276 4.340 0.000 0.000 0.234 132 R C 1.890 178.214 176.300 0.040 0.000 1.123 132 R CA 1.402 57.534 56.100 0.054 0.000 0.975 132 R CB -0.308 30.034 30.300 0.070 0.000 0.866 132 R HN 0.441 nan 8.270 nan 0.000 0.446 133 A N 0.530 123.378 122.820 0.047 0.000 2.168 133 A HA -0.021 4.299 4.320 0.000 0.000 0.215 133 A C 1.654 179.228 177.584 -0.016 0.000 1.152 133 A CA 0.691 52.728 52.037 -0.000 0.000 0.716 133 A CB -0.046 18.962 19.000 0.012 0.000 0.794 133 A HN 0.245 nan 8.150 nan 0.000 0.465 134 I N -1.442 119.131 120.570 0.005 0.000 2.899 134 I HA 0.057 4.227 4.170 0.000 0.000 0.257 134 I C 1.919 178.029 176.117 -0.011 0.000 1.115 134 I CA 0.681 61.979 61.300 -0.004 0.000 1.451 134 I CB -1.214 36.794 38.000 0.013 0.000 1.251 134 I HN 0.082 nan 8.210 nan 0.000 0.456 135 K N 1.204 121.606 120.400 0.004 0.000 2.286 135 K HA -0.209 4.111 4.320 0.000 0.000 0.203 135 K C 1.940 178.537 176.600 -0.005 0.000 1.045 135 K CA 1.278 57.566 56.287 0.002 0.000 0.935 135 K CB 0.026 32.538 32.500 0.020 0.000 0.737 135 K HN 0.454 nan 8.250 nan 0.000 0.460 136 Q N -0.749 119.046 119.800 -0.009 0.000 2.084 136 Q HA 0.053 4.393 4.340 0.000 0.000 0.194 136 Q C 1.698 177.680 176.000 -0.030 0.000 0.969 136 Q CA 0.846 56.639 55.803 -0.017 0.000 0.829 136 Q CB -0.011 28.714 28.738 -0.023 0.000 0.904 136 Q HN 0.239 nan 8.270 nan 0.000 0.464 137 A N 0.024 122.820 122.820 -0.041 0.000 2.272 137 A HA -0.065 4.255 4.320 0.000 0.000 0.213 137 A C 1.757 179.320 177.584 -0.035 0.000 1.183 137 A CA 0.912 52.920 52.037 -0.047 0.000 0.719 137 A CB -0.186 18.778 19.000 -0.059 0.000 0.771 137 A HN 0.290 nan 8.150 nan 0.000 0.484 138 V N -1.271 118.626 119.914 -0.029 0.000 2.521 138 V HA -0.089 4.031 4.120 0.000 0.000 0.239 138 V C 2.336 178.420 176.094 -0.016 0.000 1.053 138 V CA 1.543 63.829 62.300 -0.024 0.000 1.073 138 V CB -0.407 31.394 31.823 -0.036 0.000 0.746 138 V HN 0.587 nan 8.190 nan 0.000 0.476 139 Q N 0.524 120.315 119.800 -0.015 0.000 2.561 139 Q HA -0.136 4.204 4.340 0.000 0.000 0.217 139 Q C 1.992 177.985 176.000 -0.011 0.000 0.980 139 Q CA 1.413 57.211 55.803 -0.008 0.000 0.927 139 Q CB -0.433 28.303 28.738 -0.004 0.000 0.980 139 Q HN 0.547 nan 8.270 nan 0.000 0.525 140 R N -1.687 118.803 120.500 -0.017 0.000 2.128 140 R HA 0.057 4.397 4.340 0.000 0.000 0.211 140 R C 1.539 177.829 176.300 -0.017 0.000 1.067 140 R CA 0.880 56.968 56.100 -0.020 0.000 1.010 140 R CB 0.251 30.533 30.300 -0.030 0.000 0.922 140 R HN 0.220 nan 8.270 nan 0.000 0.457 141 V N 1.049 120.955 119.914 -0.014 0.000 2.667 141 V HA -0.165 3.955 4.120 0.000 0.000 0.252 141 V C 2.159 178.249 176.094 -0.007 0.000 1.065 141 V CA 1.152 63.446 62.300 -0.010 0.000 1.083 141 V CB -0.095 31.727 31.823 -0.002 0.000 0.692 141 V HN 0.316 nan 8.190 nan 0.000 0.468 142 M N -0.691 118.906 119.600 -0.004 0.000 2.325 142 M HA 0.029 4.509 4.480 0.000 0.000 0.265 142 M C 2.095 178.392 176.300 -0.004 0.000 1.094 142 M CA 1.070 56.369 55.300 -0.001 0.000 1.161 142 M CB -1.058 31.546 32.600 0.006 0.000 1.358 142 M HN 0.351 nan 8.290 nan 0.000 0.446 143 E N 1.211 121.408 120.200 -0.005 0.000 2.267 143 E HA -0.110 4.240 4.350 0.000 0.000 0.197 143 E C 0.274 176.868 176.600 -0.009 0.000 0.998 143 E CA 1.029 57.426 56.400 -0.006 0.000 0.830 143 E CB 0.213 29.910 29.700 -0.006 0.000 0.751 143 E HN 0.408 nan 8.360 nan 0.000 0.491 144 S N -0.549 115.143 115.700 -0.012 0.000 2.694 144 S HA 0.417 4.887 4.470 0.000 0.000 0.211 144 S C 0.345 174.934 174.600 -0.019 0.000 1.328 144 S CA -0.164 58.027 58.200 -0.015 0.000 1.236 144 S CB 0.541 63.731 63.200 -0.016 0.000 1.121 144 S HN 0.291 nan 8.310 nan 0.000 0.517 145 G N 0.508 109.296 108.800 -0.020 0.000 2.374 145 G HA2 0.193 4.153 3.960 0.000 0.000 0.289 145 G HA3 0.193 4.153 3.960 0.000 0.000 0.289 145 G C 0.058 174.934 174.900 -0.040 0.000 1.004 145 G CA -0.123 44.961 45.100 -0.028 0.000 1.292 145 G HN 1.622 nan 8.290 nan 0.000 0.502 146 A N 0.623 123.420 122.820 -0.038 0.000 2.572 146 A HA 0.863 5.183 4.320 0.000 0.000 0.295 146 A C 0.709 178.265 177.584 -0.047 0.000 1.072 146 A CA -0.138 51.865 52.037 -0.056 0.000 0.691 146 A CB 1.167 20.150 19.000 -0.028 0.000 1.291 146 A HN 0.275 nan 8.150 nan 0.000 0.404 147 K N 0.248 120.591 120.400 -0.095 0.000 2.284 147 K HA 0.249 4.569 4.320 0.000 0.000 0.198 147 K C 0.723 177.413 176.600 0.149 0.000 1.048 147 K CA 0.994 57.270 56.287 -0.017 0.000 0.987 147 K CB 0.577 32.991 32.500 -0.143 0.000 0.800 147 K HN 0.846 nan 8.250 nan 0.000 0.486 148 G N 0.075 108.985 108.800 0.183 0.000 2.733 148 G HA2 0.631 4.591 3.960 0.000 0.000 0.297 148 G HA3 0.631 4.591 3.960 0.000 0.000 0.297 148 G C -1.912 173.091 174.900 0.171 0.000 1.422 148 G CA -0.502 44.746 45.100 0.247 0.000 0.942 148 G HN 0.098 nan 8.290 nan 0.000 0.510 149 A N 1.253 124.134 122.820 0.103 0.000 2.455 149 A HA 0.893 5.213 4.320 0.000 0.000 0.300 149 A C -0.851 176.745 177.584 0.021 0.000 1.040 149 A CA -0.783 51.300 52.037 0.075 0.000 0.697 149 A CB 2.171 21.193 19.000 0.036 0.000 1.265 149 A HN 0.834 nan 8.150 nan 0.000 0.407 150 K N 1.975 122.415 120.400 0.067 0.000 2.565 150 K HA 0.615 4.935 4.320 0.000 0.000 0.249 150 K C -2.034 174.621 176.600 0.092 0.000 0.958 150 K CA -0.363 55.920 56.287 -0.007 0.000 0.806 150 K CB 1.978 34.471 32.500 -0.012 0.000 1.194 150 K HN 0.492 nan 8.250 nan 0.000 0.434 151 V N 6.046 125.926 119.914 -0.057 0.000 2.487 151 V HA 0.521 4.641 4.120 0.000 0.000 0.298 151 V C -0.450 175.632 176.094 -0.018 0.000 1.028 151 V CA -0.726 61.567 62.300 -0.011 0.000 0.860 151 V CB 1.627 33.430 31.823 -0.034 0.000 0.991 151 V HN 0.698 nan 8.190 nan 0.000 0.427 152 I N 5.100 125.713 120.570 0.072 0.000 2.447 152 I HA 0.494 4.664 4.170 0.000 0.000 0.287 152 I C -0.646 175.548 176.117 0.128 0.000 1.023 152 I CA -0.760 60.615 61.300 0.125 0.000 1.083 152 I CB 2.132 40.271 38.000 0.231 0.000 1.245 152 I HN 0.282 nan 8.210 nan 0.000 0.434 153 V N 5.108 125.095 119.914 0.123 0.000 2.532 153 V HA 0.375 4.495 4.120 0.000 0.000 0.295 153 V C 0.642 176.817 176.094 0.135 0.000 1.041 153 V CA -0.386 61.982 62.300 0.114 0.000 0.926 153 V CB 1.707 33.585 31.823 0.091 0.000 0.992 153 V HN 0.947 nan 8.190 nan 0.000 0.457 154 S N 3.639 119.421 115.700 0.137 0.000 2.140 154 S HA 0.505 4.975 4.470 0.000 0.000 0.218 154 S C 0.545 175.211 174.600 0.110 0.000 1.282 154 S CA 0.144 58.423 58.200 0.131 0.000 1.050 154 S CB 0.019 63.304 63.200 0.142 0.000 0.907 154 S HN 1.113 nan 8.310 nan 0.000 0.420 155 G N -1.694 107.167 108.800 0.102 0.000 2.441 155 G HA2 0.581 4.541 3.960 0.000 0.000 0.334 155 G HA3 0.581 4.541 3.960 0.000 0.000 0.334 155 G C -0.311 174.652 174.900 0.104 0.000 1.161 155 G CA -1.018 44.136 45.100 0.090 0.000 0.935 155 G HN 0.643 nan 8.290 nan 0.000 0.488 156 R N -0.538 120.016 120.500 0.089 0.000 3.613 156 R HA -0.140 4.200 4.340 0.000 0.000 0.419 156 R C 0.242 176.586 176.300 0.074 0.000 1.059 156 R CA 0.008 56.166 56.100 0.096 0.000 0.984 156 R CB -2.010 28.397 30.300 0.177 0.000 1.692 156 R HN 0.594 nan 8.270 nan 0.000 0.504 157 I N 1.288 121.893 120.570 0.058 0.000 2.826 157 I HA -0.124 4.046 4.170 0.000 0.000 0.295 157 I C 1.720 177.802 176.117 -0.058 0.000 1.213 157 I CA 1.985 63.307 61.300 0.035 0.000 1.436 157 I CB 0.206 38.232 38.000 0.044 0.000 1.348 157 I HN 0.578 nan 8.210 nan 0.000 0.570 158 G N 4.558 113.289 108.800 -0.115 0.000 2.175 158 G HA2 -0.241 3.719 3.960 0.000 0.000 0.265 158 G HA3 -0.241 3.719 3.960 0.000 0.000 0.265 158 G C 1.034 175.644 174.900 -0.483 0.000 0.979 158 G CA 0.462 45.424 45.100 -0.231 0.000 0.663 158 G HN 1.682 nan 8.290 nan 0.000 0.533 159 G N -1.314 107.080 108.800 -0.677 0.000 2.179 159 G HA2 0.156 4.116 3.960 0.000 0.000 0.260 159 G HA3 0.156 4.116 3.960 0.000 0.000 0.260 159 G C 0.939 175.699 174.900 -0.232 0.000 0.977 159 G CA 1.148 45.784 45.100 -0.775 0.000 0.641 159 G HN 2.350 nan 8.290 nan 0.000 0.533 160 A N 0.242 122.973 122.820 -0.149 0.000 2.567 160 A HA 0.461 4.781 4.320 0.000 0.000 0.240 160 A C 1.235 178.807 177.584 -0.019 0.000 1.053 160 A CA 1.453 53.451 52.037 -0.066 0.000 0.755 160 A CB 0.139 19.113 19.000 -0.043 0.000 0.978 160 A HN 0.735 nan 8.150 nan 0.000 0.507 161 E N 0.932 121.127 120.200 -0.009 0.000 2.265 161 E HA -0.197 4.153 4.350 0.000 0.000 0.196 161 E C 0.697 177.306 176.600 0.015 0.000 0.996 161 E CA 1.075 57.482 56.400 0.011 0.000 0.832 161 E CB 0.094 29.799 29.700 0.009 0.000 0.756 161 E HN 0.710 nan 8.360 nan 0.000 0.491 162 Q N 0.772 120.577 119.800 0.008 0.000 2.389 162 Q HA 0.270 4.610 4.340 0.000 0.000 0.244 162 Q C -1.288 174.724 176.000 0.021 0.000 1.056 162 Q CA -0.117 55.693 55.803 0.013 0.000 0.908 162 Q CB 1.024 29.766 28.738 0.007 0.000 1.273 162 Q HN 0.224 nan 8.270 nan 0.000 0.471 163 A N 5.683 128.521 122.820 0.030 0.000 2.476 163 A HA 0.290 4.610 4.320 0.000 0.000 0.275 163 A C -0.000 177.608 177.584 0.041 0.000 1.133 163 A CA -0.089 51.973 52.037 0.042 0.000 0.797 163 A CB 0.105 19.133 19.000 0.047 0.000 1.081 163 A HN 0.869 nan 8.150 nan 0.000 0.510 164 R N 0.644 121.172 120.500 0.047 0.000 2.596 164 R HA 0.730 5.070 4.340 0.000 0.000 0.216 164 R C -0.386 175.955 176.300 0.068 0.000 1.348 164 R CA -0.274 55.855 56.100 0.050 0.000 1.009 164 R CB 0.646 30.974 30.300 0.047 0.000 1.947 164 R HN 0.605 nan 8.270 nan 0.000 0.526 165 T N 0.733 115.335 114.554 0.080 0.000 3.755 165 T HA 0.104 4.454 4.350 0.000 0.000 0.327 165 T C -1.654 173.135 174.700 0.148 0.000 0.801 165 T CA -0.505 61.661 62.100 0.110 0.000 1.026 165 T CB 0.676 69.606 68.868 0.103 0.000 1.040 165 T HN 0.405 nan 8.240 nan 0.000 0.470 166 E N 2.959 123.251 120.200 0.154 0.000 2.338 166 E HA 0.528 4.878 4.350 0.000 0.000 0.272 166 E C -1.330 175.422 176.600 0.253 0.000 1.029 166 E CA -0.278 56.228 56.400 0.177 0.000 0.872 166 E CB 0.650 30.424 29.700 0.125 0.000 1.015 166 E HN 0.636 nan 8.360 nan 0.000 0.417 167 W N 4.134 125.466 121.300 0.054 0.000 2.756 167 W HA 0.649 5.309 4.660 0.000 0.000 0.333 167 W C -1.700 174.851 176.519 0.053 0.000 1.025 167 W CA -0.461 56.919 57.345 0.059 0.000 1.246 167 W CB 1.151 30.637 29.460 0.043 0.000 1.358 167 W HN 0.585 nan 8.180 nan 0.000 0.444 168 A N 4.419 126.965 122.820 -0.458 0.000 2.402 168 A HA 0.927 5.247 4.320 0.000 0.000 0.291 168 A C -1.405 175.826 177.584 -0.588 0.000 1.051 168 A CA -0.159 51.636 52.037 -0.403 0.000 0.716 168 A CB 0.870 19.793 19.000 -0.128 0.000 1.223 168 A HN 1.246 nan 8.150 nan 0.000 0.425 169 A N 1.713 124.173 122.820 -0.599 0.000 2.569 169 A HA 0.959 5.279 4.320 0.000 0.000 0.290 169 A C -0.773 176.716 177.584 -0.158 0.000 1.136 169 A CA -0.537 51.258 52.037 -0.404 0.000 0.710 169 A CB 1.798 20.465 19.000 -0.555 0.000 1.303 169 A HN 1.180 nan 8.150 nan 0.000 0.413 170 Q N -0.688 119.068 119.800 -0.073 0.000 2.527 170 Q HA 0.491 4.831 4.340 0.000 0.000 0.280 170 Q C 0.267 176.283 176.000 0.027 0.000 0.977 170 Q CA 0.391 56.190 55.803 -0.007 0.000 0.837 170 Q CB 1.678 30.415 28.738 -0.002 0.000 1.454 170 Q HN 2.679 nan 8.270 nan 0.000 0.387 171 G N 2.445 111.271 108.800 0.044 0.000 2.559 171 G HA2 -0.280 3.680 3.960 0.000 0.000 0.282 171 G HA3 -0.280 3.680 3.960 0.000 0.000 0.282 171 G C -0.848 174.096 174.900 0.073 0.000 1.177 171 G CA 0.207 45.349 45.100 0.070 0.000 0.960 171 G HN 0.637 nan 8.290 nan 0.000 0.540 172 R N -0.937 119.632 120.500 0.114 0.000 2.621 172 R HA 0.589 4.929 4.340 0.000 0.000 0.284 172 R C -1.431 174.869 176.300 -0.001 0.000 0.998 172 R CA -0.644 55.481 56.100 0.042 0.000 0.895 172 R CB 2.770 33.084 30.300 0.023 0.000 1.195 172 R HN 0.595 nan 8.270 nan 0.000 0.450 173 V N 2.803 122.645 119.914 -0.120 0.000 2.465 173 V HA 0.238 4.358 4.120 0.000 0.000 0.263 173 V C -2.421 173.527 176.094 -0.243 0.000 0.981 173 V CA -1.495 60.700 62.300 -0.174 0.000 0.838 173 V CB 1.277 33.055 31.823 -0.075 0.000 1.068 173 V HN 0.649 nan 8.190 nan 0.000 0.458 174 P HA 0.319 nan 4.420 nan 0.000 0.273 174 P C 0.471 177.694 177.300 -0.129 0.000 1.428 174 P CA -0.132 62.822 63.100 -0.245 0.000 0.995 174 P CB 0.813 32.320 31.700 -0.322 0.000 1.286 175 L N 1.037 122.232 121.223 -0.048 0.000 2.558 175 L HA 0.032 4.372 4.340 0.000 0.000 0.225 175 L C 1.785 178.674 176.870 0.030 0.000 1.128 175 L CA 1.039 55.870 54.840 -0.015 0.000 0.868 175 L CB -0.951 41.049 42.059 -0.099 0.000 1.006 175 L HN 0.516 nan 8.230 nan 0.000 0.454 176 H N -1.314 117.727 119.070 -0.047 0.000 2.539 176 H HA 0.231 4.787 4.556 0.000 0.000 0.269 176 H C 0.093 175.478 175.328 0.095 0.000 0.980 176 H CA 0.030 56.075 56.048 -0.006 0.000 1.152 176 H CB 0.474 30.208 29.762 -0.046 0.000 1.407 176 H HN 0.215 nan 8.280 nan 0.000 0.564 177 T N 1.416 116.065 114.554 0.159 0.000 2.928 177 T HA 0.131 4.481 4.350 0.000 0.000 0.284 177 T C 1.345 176.114 174.700 0.114 0.000 1.008 177 T CA -0.628 61.537 62.100 0.108 0.000 1.057 177 T CB 2.066 70.946 68.868 0.020 0.000 1.018 177 T HN 0.025 nan 8.240 nan 0.000 0.493 178 L N 1.580 122.831 121.223 0.047 0.000 2.253 178 L HA 0.129 4.469 4.340 0.000 0.000 0.205 178 L C 2.149 179.018 176.870 -0.002 0.000 1.078 178 L CA 1.256 56.070 54.840 -0.043 0.000 0.805 178 L CB -0.758 41.227 42.059 -0.124 0.000 0.963 178 L HN 0.698 nan 8.230 nan 0.000 0.459 179 R N 0.306 120.826 120.500 0.033 0.000 3.385 179 R HA 0.232 4.572 4.340 0.000 0.000 0.236 179 R C 1.220 177.611 176.300 0.152 0.000 1.663 179 R CA 0.597 56.739 56.100 0.069 0.000 1.444 179 R CB -0.432 29.906 30.300 0.064 0.000 1.218 179 R HN 0.106 nan 8.270 nan 0.000 0.575 180 A N 1.533 124.448 122.820 0.159 0.000 1.997 180 A HA -0.096 4.224 4.320 0.000 0.000 0.212 180 A C 1.153 178.977 177.584 0.402 0.000 1.178 180 A CA 0.363 52.575 52.037 0.291 0.000 0.698 180 A CB -0.145 18.941 19.000 0.143 0.000 0.842 180 A HN 0.608 nan 8.150 nan 0.000 0.458 181 N N -0.442 118.379 118.700 0.203 0.000 2.708 181 N HA -0.174 4.566 4.740 0.000 0.000 0.251 181 N C -0.622 174.994 175.510 0.178 0.000 1.017 181 N CA 0.668 53.800 53.050 0.137 0.000 0.742 181 N CB -1.788 36.742 38.487 0.072 0.000 0.943 181 N HN 0.537 nan 8.380 nan 0.000 0.539 182 I N 0.523 121.244 120.570 0.252 0.000 2.308 182 I HA 0.055 4.225 4.170 0.000 0.000 0.293 182 I C 0.778 177.032 176.117 0.228 0.000 1.078 182 I CA -0.688 60.787 61.300 0.292 0.000 1.292 182 I CB 0.308 38.509 38.000 0.336 0.000 1.423 182 I HN 0.170 nan 8.210 nan 0.000 0.493 183 D N 6.269 126.776 120.400 0.178 0.000 2.423 183 D HA 0.048 4.688 4.640 0.000 0.000 0.238 183 D C -1.074 175.362 176.300 0.227 0.000 1.142 183 D CA 0.713 54.804 54.000 0.153 0.000 0.884 183 D CB 0.610 41.461 40.800 0.084 0.000 1.199 183 D HN 0.357 nan 8.370 nan 0.000 0.438 184 Y N 0.962 121.287 120.300 0.043 0.000 2.552 184 Y HA 0.564 5.114 4.550 0.000 0.000 0.337 184 Y C -0.789 175.120 175.900 0.016 0.000 1.094 184 Y CA -0.373 57.727 58.100 -0.001 0.000 1.028 184 Y CB 1.714 40.191 38.460 0.029 0.000 1.321 184 Y HN 0.487 nan 8.280 nan 0.000 0.456 185 G N 3.227 111.476 108.800 -0.918 0.000 2.667 185 G HA2 0.460 4.420 3.960 0.000 0.000 0.294 185 G HA3 0.460 4.420 3.960 0.000 0.000 0.294 185 G C -2.739 171.786 174.900 -0.626 0.000 1.467 185 G CA -0.813 43.885 45.100 -0.670 0.000 0.852 185 G HN 0.671 nan 8.290 nan 0.000 0.521 186 F N 1.725 121.382 119.950 -0.489 0.000 2.507 186 F HA 0.783 5.310 4.527 0.000 0.000 0.328 186 F C 0.072 175.773 175.800 -0.165 0.000 1.136 186 F CA -0.606 57.210 58.000 -0.306 0.000 0.930 186 F CB 1.709 40.580 39.000 -0.215 0.000 1.166 186 F HN 0.779 nan 8.300 nan 0.000 0.436 187 A N 6.069 128.349 122.820 -0.901 0.000 2.330 187 A HA 0.723 5.043 4.320 0.000 0.000 0.329 187 A C -0.793 176.177 177.584 -1.023 0.000 1.135 187 A CA -0.704 50.910 52.037 -0.706 0.000 0.817 187 A CB 1.083 19.857 19.000 -0.376 0.000 1.269 187 A HN 0.780 nan 8.150 nan 0.000 0.469 188 L N 0.479 121.389 121.223 -0.520 0.000 2.543 188 L HA 0.799 5.139 4.340 0.000 0.000 0.181 188 L C 0.852 177.600 176.870 -0.204 0.000 1.437 188 L CA 1.173 55.828 54.840 -0.308 0.000 3.059 188 L CB -0.859 41.142 42.059 -0.096 0.000 2.916 188 L HN 1.495 nan 8.230 nan 0.000 1.037 189 A N -0.176 122.570 122.820 -0.124 0.000 1.532 189 A HA 0.169 4.489 4.320 0.000 0.000 0.391 189 A C -0.434 177.099 177.584 -0.085 0.000 0.375 189 A CA -0.595 51.387 52.037 -0.092 0.000 0.389 189 A CB -0.414 18.546 19.000 -0.067 0.000 2.090 189 A HN 0.520 nan 8.150 nan 0.000 0.395 190 R N 2.174 122.616 120.500 -0.097 0.000 3.026 190 R HA 0.304 4.644 4.340 0.000 0.000 0.317 190 R C 0.630 176.833 176.300 -0.162 0.000 1.278 190 R CA 0.274 56.310 56.100 -0.107 0.000 1.407 190 R CB 0.809 31.061 30.300 -0.081 0.000 1.368 190 R HN 0.979 nan 8.270 nan 0.000 0.612 191 T N -2.518 111.875 114.554 -0.270 0.000 2.795 191 T HA -0.008 4.342 4.350 0.000 0.000 0.314 191 T C 1.471 175.890 174.700 -0.468 0.000 1.069 191 T CA -0.095 61.711 62.100 -0.490 0.000 1.071 191 T CB 1.083 69.307 68.868 -1.074 0.000 0.988 191 T HN 0.104 nan 8.240 nan 0.000 0.543 192 T N 0.304 114.600 114.554 -0.430 0.000 2.915 192 T HA -0.044 4.306 4.350 0.000 0.000 0.269 192 T C 1.053 175.686 174.700 -0.111 0.000 1.071 192 T CA 1.297 63.289 62.100 -0.180 0.000 1.132 192 T CB -0.603 68.241 68.868 -0.040 0.000 0.878 192 T HN 0.865 nan 8.240 nan 0.000 0.479 193 Y N 0.993 121.302 120.300 0.015 0.000 2.496 193 Y HA 0.587 5.137 4.550 0.000 0.000 0.313 193 Y C 1.132 177.044 175.900 0.018 0.000 1.184 193 Y CA -0.676 57.433 58.100 0.016 0.000 1.275 193 Y CB -0.733 37.736 38.460 0.017 0.000 1.103 193 Y HN 0.239 nan 8.280 nan 0.000 0.513 194 G N -0.512 108.264 108.800 -0.040 0.000 2.295 194 G HA2 0.029 3.989 3.960 0.000 0.000 0.195 194 G HA3 0.029 3.989 3.960 0.000 0.000 0.195 194 G C -1.607 173.264 174.900 -0.048 0.000 1.269 194 G CA -0.576 44.523 45.100 -0.001 0.000 1.170 194 G HN 0.195 nan 8.290 nan 0.000 0.511 195 V N 1.304 121.223 119.914 0.008 0.000 2.715 195 V HA 0.821 4.941 4.120 0.000 0.000 0.310 195 V C 0.087 176.212 176.094 0.051 0.000 1.054 195 V CA -0.809 61.497 62.300 0.011 0.000 0.928 195 V CB 1.589 33.431 31.823 0.032 0.000 1.007 195 V HN 0.755 nan 8.190 nan 0.000 0.437 196 L N 1.867 123.118 121.223 0.045 0.000 2.235 196 L HA 0.945 5.285 4.340 0.000 0.000 0.260 196 L C 0.314 177.246 176.870 0.103 0.000 1.025 196 L CA -0.243 54.643 54.840 0.077 0.000 0.836 196 L CB 2.019 44.115 42.059 0.061 0.000 1.395 196 L HN 0.834 nan 8.230 nan 0.000 0.443 197 G N -0.406 108.470 108.800 0.125 0.000 2.706 197 G HA2 0.618 4.578 3.960 0.000 0.000 0.297 197 G HA3 0.618 4.578 3.960 0.000 0.000 0.297 197 G C -1.960 173.001 174.900 0.101 0.000 1.403 197 G CA -0.271 44.967 45.100 0.230 0.000 0.954 197 G HN 0.236 nan 8.290 nan 0.000 0.500 198 V N 1.252 121.083 119.914 -0.138 0.000 2.569 198 V HA 0.477 4.597 4.120 0.000 0.000 0.301 198 V C -0.330 175.770 176.094 0.010 0.000 1.044 198 V CA -1.074 61.162 62.300 -0.105 0.000 0.874 198 V CB 1.630 33.316 31.823 -0.229 0.000 1.002 198 V HN 0.713 nan 8.190 nan 0.000 0.424 199 K N 2.869 123.353 120.400 0.140 0.000 2.159 199 K HA 0.852 5.172 4.320 0.000 0.000 0.266 199 K C -0.312 176.232 176.600 -0.094 0.000 0.975 199 K CA -0.446 55.909 56.287 0.114 0.000 0.865 199 K CB 2.296 34.906 32.500 0.182 0.000 1.087 199 K HN 0.841 nan 8.250 nan 0.000 0.446 200 A N 3.425 126.119 122.820 -0.210 0.000 2.291 200 A HA 0.427 4.747 4.320 0.000 0.000 0.311 200 A C -1.441 176.058 177.584 -0.141 0.000 1.224 200 A CA -0.570 51.373 52.037 -0.156 0.000 0.821 200 A CB 0.134 19.049 19.000 -0.142 0.000 1.172 200 A HN 0.752 nan 8.150 nan 0.000 0.494 201 Y N 3.312 123.707 120.300 0.159 0.000 2.919 201 Y HA 0.365 4.915 4.550 0.000 0.000 0.341 201 Y C -0.014 175.958 175.900 0.120 0.000 1.045 201 Y CA -0.306 57.888 58.100 0.156 0.000 1.218 201 Y CB 0.823 39.335 38.460 0.087 0.000 1.137 201 Y HN 0.548 nan 8.280 nan 0.000 0.577 202 I N 4.038 124.749 120.570 0.235 0.000 2.268 202 I HA 0.048 4.218 4.170 0.000 0.000 0.290 202 I C -0.191 176.058 176.117 0.220 0.000 1.125 202 I CA -0.591 60.813 61.300 0.174 0.000 1.236 202 I CB -0.018 38.034 38.000 0.087 0.000 1.469 202 I HN 0.376 nan 8.210 nan 0.000 0.512 203 F N 6.644 126.652 119.950 0.097 0.000 2.578 203 F HA 0.159 4.686 4.527 0.000 0.000 0.381 203 F C 0.169 176.000 175.800 0.053 0.000 1.069 203 F CA 0.298 58.343 58.000 0.075 0.000 1.231 203 F CB 0.530 39.566 39.000 0.059 0.000 1.086 203 F HN 0.304 nan 8.300 nan 0.000 0.564 204 L N 3.964 124.922 121.223 -0.442 0.000 2.814 204 L HA 0.451 4.791 4.340 0.000 0.000 0.182 204 L C 1.121 177.554 176.870 -0.728 0.000 1.386 204 L CA 0.181 54.750 54.840 -0.452 0.000 1.190 204 L CB -0.674 41.284 42.059 -0.169 0.000 1.399 204 L HN 0.684 nan 8.230 nan 0.000 0.685 205 G N -0.309 108.227 108.800 -0.440 0.000 2.415 205 G HA2 0.399 4.359 3.960 0.000 0.000 0.327 205 G HA3 0.399 4.359 3.960 0.000 0.000 0.327 205 G C -1.027 173.815 174.900 -0.097 0.000 1.182 205 G CA -0.324 44.601 45.100 -0.292 0.000 0.924 205 G HN 0.147 nan 8.290 nan 0.000 0.470 206 E N 0.302 120.526 120.200 0.039 0.000 2.435 206 E HA 0.248 4.598 4.350 0.000 0.000 0.254 206 E C 0.938 177.602 176.600 0.108 0.000 1.289 206 E CA -0.008 56.527 56.400 0.225 0.000 0.983 206 E CB 0.671 30.510 29.700 0.232 0.000 1.010 206 E HN 0.442 nan 8.360 nan 0.000 0.509 207 V N -1.729 118.245 119.914 0.100 0.000 2.745 207 V HA -0.356 3.764 4.120 0.000 0.000 0.150 207 V C 0.361 176.482 176.094 0.045 0.000 0.454 207 V CA 1.658 63.993 62.300 0.058 0.000 1.212 207 V CB -3.240 28.608 31.823 0.041 0.000 1.411 207 V HN 0.625 nan 8.190 nan 0.000 1.061 208 I N 0.000 120.605 120.570 0.059 0.000 2.984 208 I HA 0.000 4.170 4.170 0.000 0.000 0.288 208 I CA 0.000 nan 61.300 nan 0.000 1.566 208 I CB 0.000 nan 38.000 nan 0.000 1.214 208 I HN 0.000 nan 8.210 nan 0.000 0.494