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 1zab_1_B DATA FIRST_RESID 10 DATA SEQUENCE VEPEHVQRLL LSSREAKKSA YCPYSRFPVG AALLTGDGRI FSGCNIENAC DATA SEQUENCE YPLGVCAERT AIQKAISEGY KDFRAIAISS DLQEEFISPC GACRQVMREF DATA SEQUENCE GTDWAVYMTK PDGTFVVRTV QELLPASFGP EDLQ 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.179 176.094 0.142 0.000 1.182 10 V CA 0.000 62.398 62.300 0.163 0.000 1.235 10 V CB 0.000 31.931 31.823 0.179 0.000 1.184 11 E N 4.784 125.072 120.200 0.147 0.000 2.652 11 E HA 0.117 4.467 4.350 -0.000 0.000 0.255 11 E C -1.375 175.250 176.600 0.042 0.000 0.952 11 E CA -0.452 55.985 56.400 0.062 0.000 0.947 11 E CB 1.215 30.891 29.700 -0.040 0.000 0.912 11 E HN 0.699 nan 8.360 nan 0.000 0.489 12 P HA -0.179 nan 4.420 nan 0.000 0.225 12 P C 0.803 178.094 177.300 -0.015 0.000 1.148 12 P CA 1.088 64.202 63.100 0.023 0.000 0.779 12 P CB 0.356 32.077 31.700 0.035 0.000 0.780 13 E N -0.089 120.072 120.200 -0.065 0.000 2.072 13 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 13 E C 2.031 178.585 176.600 -0.077 0.000 0.982 13 E CA 1.248 57.585 56.400 -0.106 0.000 0.803 13 E CB -0.692 28.889 29.700 -0.199 0.000 0.755 13 E HN 0.387 nan 8.360 nan 0.000 0.453 14 H N -1.217 117.825 119.070 -0.047 0.000 2.363 14 H HA -0.037 4.519 4.556 -0.001 0.000 0.301 14 H C 2.057 177.307 175.328 -0.130 0.000 1.074 14 H CA 1.064 57.068 56.048 -0.072 0.000 1.354 14 H CB 0.299 30.032 29.762 -0.049 0.000 1.397 14 H HN 0.019 nan 8.280 nan 0.000 0.516 15 V N 1.072 120.971 119.914 -0.025 0.000 2.282 15 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 15 V C 2.255 178.220 176.094 -0.214 0.000 1.057 15 V CA 1.705 63.861 62.300 -0.241 0.000 1.032 15 V CB -0.389 31.308 31.823 -0.209 0.000 0.645 15 V HN 0.487 nan 8.190 nan 0.000 0.447 16 Q N -0.189 119.555 119.800 -0.093 0.000 2.046 16 Q HA -0.192 4.147 4.340 -0.000 0.000 0.200 16 Q C 2.336 178.298 176.000 -0.063 0.000 0.975 16 Q CA 1.709 57.476 55.803 -0.060 0.000 0.836 16 Q CB -0.531 28.195 28.738 -0.021 0.000 0.896 16 Q HN 0.608 nan 8.270 nan 0.000 0.428 17 R N 0.211 120.684 120.500 -0.046 0.000 2.096 17 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 17 R C 2.209 178.467 176.300 -0.070 0.000 1.127 17 R CA 0.683 56.760 56.100 -0.039 0.000 0.968 17 R CB -0.206 30.093 30.300 -0.002 0.000 0.861 17 R HN 0.146 nan 8.270 nan 0.000 0.440 18 L N 0.620 121.780 121.223 -0.105 0.000 2.056 18 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 18 L C 1.919 178.700 176.870 -0.149 0.000 1.078 18 L CA 1.598 56.351 54.840 -0.145 0.000 0.749 18 L CB -0.297 41.631 42.059 -0.218 0.000 0.901 18 L HN 0.223 nan 8.230 nan 0.000 0.433 19 L N -1.562 119.556 121.223 -0.176 0.000 2.046 19 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 19 L C 2.456 179.289 176.870 -0.062 0.000 1.077 19 L CA 1.107 55.869 54.840 -0.129 0.000 0.747 19 L CB -0.546 41.441 42.059 -0.119 0.000 0.896 19 L HN 0.272 nan 8.230 nan 0.000 0.432 20 L N -1.128 120.062 121.223 -0.054 0.000 2.056 20 L HA -0.190 4.150 4.340 -0.000 0.000 0.207 20 L C 2.842 179.688 176.870 -0.040 0.000 1.078 20 L CA 1.212 56.031 54.840 -0.036 0.000 0.749 20 L CB -0.416 41.624 42.059 -0.031 0.000 0.901 20 L HN 0.248 nan 8.230 nan 0.000 0.433 21 S N -0.845 114.823 115.700 -0.053 0.000 2.382 21 S HA -0.217 4.253 4.470 -0.000 0.000 0.228 21 S C 2.293 176.867 174.600 -0.044 0.000 1.027 21 S CA 1.730 59.898 58.200 -0.054 0.000 0.991 21 S CB -0.166 62.991 63.200 -0.071 0.000 0.823 21 S HN 0.495 nan 8.310 nan 0.000 0.469 22 S N 0.814 116.488 115.700 -0.044 0.000 2.383 22 S HA -0.039 4.431 4.470 -0.000 0.000 0.227 22 S C 1.994 176.580 174.600 -0.023 0.000 1.026 22 S CA 0.950 59.132 58.200 -0.030 0.000 0.981 22 S CB -0.337 62.845 63.200 -0.029 0.000 0.818 22 S HN 0.644 nan 8.310 nan 0.000 0.472 23 R N 0.275 120.761 120.500 -0.023 0.000 2.090 23 R HA 0.079 4.418 4.340 -0.000 0.000 0.228 23 R C 2.460 178.745 176.300 -0.025 0.000 1.110 23 R CA 1.372 57.459 56.100 -0.022 0.000 0.973 23 R CB -0.337 29.954 30.300 -0.015 0.000 0.869 23 R HN 0.375 nan 8.270 nan 0.000 0.440 24 E N 1.093 121.278 120.200 -0.025 0.000 2.110 24 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 24 E C 1.800 178.387 176.600 -0.022 0.000 0.988 24 E CA 1.479 57.864 56.400 -0.024 0.000 0.804 24 E CB -0.138 29.545 29.700 -0.027 0.000 0.745 24 E HN 0.323 nan 8.360 nan 0.000 0.458 25 A N 0.751 123.558 122.820 -0.022 0.000 1.972 25 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 25 A C 2.101 179.677 177.584 -0.013 0.000 1.169 25 A CA 1.728 53.756 52.037 -0.015 0.000 0.635 25 A CB -0.558 18.435 19.000 -0.012 0.000 0.810 25 A HN 0.231 nan 8.150 nan 0.000 0.446 26 K N 0.165 120.551 120.400 -0.023 0.000 2.281 26 K HA -0.162 4.157 4.320 -0.000 0.000 0.203 26 K C 1.658 178.240 176.600 -0.030 0.000 1.046 26 K CA 1.528 57.794 56.287 -0.034 0.000 0.938 26 K CB -0.142 32.326 32.500 -0.054 0.000 0.737 26 K HN 0.499 nan 8.250 nan 0.000 0.458 27 K N -0.318 120.069 120.400 -0.023 0.000 2.283 27 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 27 K C 1.646 178.243 176.600 -0.004 0.000 1.048 27 K CA 1.231 57.507 56.287 -0.018 0.000 0.948 27 K CB 0.171 32.661 32.500 -0.016 0.000 0.742 27 K HN 0.029 nan 8.250 nan 0.000 0.458 28 S N 0.760 116.462 115.700 0.004 0.000 2.558 28 S HA 0.135 4.604 4.470 -0.000 0.000 0.217 28 S C 0.539 175.167 174.600 0.045 0.000 0.975 28 S CA -0.220 57.993 58.200 0.021 0.000 0.912 28 S CB 0.240 63.451 63.200 0.018 0.000 0.776 28 S HN 0.348 nan 8.310 nan 0.000 0.526 29 A N 1.770 124.609 122.820 0.031 0.000 2.598 29 A HA 0.055 4.375 4.320 -0.000 0.000 0.239 29 A C -0.317 177.322 177.584 0.091 0.000 1.032 29 A CA 0.503 52.568 52.037 0.047 0.000 0.760 29 A CB -0.442 18.557 19.000 -0.001 0.000 0.946 29 A HN 0.466 nan 8.150 nan 0.000 0.512 30 Y N 3.563 123.856 120.300 -0.011 0.000 2.717 30 Y HA 0.432 4.982 4.550 -0.000 0.000 0.329 30 Y C 0.299 176.190 175.900 -0.016 0.000 1.017 30 Y CA -1.265 56.824 58.100 -0.018 0.000 1.275 30 Y CB 0.831 39.291 38.460 0.001 0.000 1.109 30 Y HN 0.847 nan 8.280 nan 0.000 0.511 31 C N 5.541 124.624 119.300 -0.362 0.000 3.370 31 C HA 0.379 4.839 4.460 -0.000 0.000 0.190 31 C C -1.616 173.131 174.990 -0.405 0.000 1.647 31 C CA -1.447 57.380 59.018 -0.319 0.000 1.277 31 C CB -0.199 27.479 27.740 -0.103 0.000 2.037 31 C HN 0.630 nan 8.230 nan 0.000 0.537 32 P HA -0.113 nan 4.420 nan 0.000 0.230 32 P C 0.773 177.711 177.300 -0.604 0.000 1.158 32 P CA 1.348 64.055 63.100 -0.655 0.000 0.769 32 P CB 0.057 31.257 31.700 -0.834 0.000 0.807 33 Y N 0.884 121.063 120.300 -0.202 0.000 2.262 33 Y HA -0.046 4.503 4.550 -0.000 0.000 0.295 33 Y C 2.987 178.819 175.900 -0.114 0.000 1.121 33 Y CA 1.359 59.376 58.100 -0.137 0.000 1.144 33 Y CB -0.652 37.654 38.460 -0.256 0.000 1.043 33 Y HN 0.048 nan 8.280 nan 0.000 0.528 34 S N -0.230 115.458 115.700 -0.020 0.000 2.470 34 S HA 0.046 4.516 4.470 -0.000 0.000 0.222 34 S C 0.964 175.596 174.600 0.054 0.000 1.024 34 S CA -0.023 58.183 58.200 0.011 0.000 0.931 34 S CB -0.114 63.090 63.200 0.007 0.000 0.791 34 S HN 0.369 nan 8.310 nan 0.000 0.513 35 R N -0.362 120.140 120.500 0.002 0.000 3.641 35 R HA -0.166 4.173 4.340 -0.000 0.000 0.286 35 R C -1.007 175.343 176.300 0.083 0.000 1.153 35 R CA 0.901 57.001 56.100 -0.000 0.000 0.775 35 R CB -2.554 27.744 30.300 -0.003 0.000 1.215 35 R HN 0.592 nan 8.270 nan 0.000 0.474 36 F N 2.407 122.320 119.950 -0.061 0.000 2.453 36 F HA 0.382 4.909 4.527 -0.000 0.000 0.358 36 F C -2.031 173.747 175.800 -0.037 0.000 1.129 36 F CA -2.455 55.521 58.000 -0.039 0.000 1.200 36 F CB 1.004 39.986 39.000 -0.031 0.000 1.431 36 F HN -0.161 nan 8.300 nan 0.000 0.503 37 P HA 0.257 nan 4.420 nan 0.000 0.275 37 P C -1.200 175.937 177.300 -0.271 0.000 1.227 37 P CA -0.034 62.957 63.100 -0.182 0.000 0.781 37 P CB 2.366 33.982 31.700 -0.140 0.000 0.906 38 V N 2.027 121.870 119.914 -0.118 0.000 2.760 38 V HA 0.715 4.835 4.120 -0.000 0.000 0.309 38 V C 0.489 176.566 176.094 -0.030 0.000 1.077 38 V CA -0.564 61.685 62.300 -0.085 0.000 0.910 38 V CB 2.219 34.050 31.823 0.013 0.000 1.008 38 V HN 0.838 nan 8.190 nan 0.000 0.424 39 G N 1.755 110.538 108.800 -0.028 0.000 2.498 39 G HA2 0.906 4.865 3.960 -0.000 0.000 0.312 39 G HA3 0.906 4.865 3.960 -0.000 0.000 0.312 39 G C -1.018 173.883 174.900 0.002 0.000 1.230 39 G CA -0.300 44.794 45.100 -0.011 0.000 0.968 39 G HN 1.258 nan 8.290 nan 0.000 0.481 40 A N -0.568 122.255 122.820 0.005 0.000 2.549 40 A HA 0.943 5.263 4.320 -0.000 0.000 0.297 40 A C -0.613 176.969 177.584 -0.003 0.000 1.061 40 A CA -0.124 51.918 52.037 0.008 0.000 0.690 40 A CB 1.748 20.761 19.000 0.020 0.000 1.287 40 A HN 2.182 nan 8.150 nan 0.000 0.402 41 A N 1.319 124.133 122.820 -0.010 0.000 2.359 41 A HA 0.708 5.028 4.320 -0.000 0.000 0.303 41 A C -1.147 176.426 177.584 -0.019 0.000 1.066 41 A CA -0.322 51.699 52.037 -0.027 0.000 0.730 41 A CB 1.003 19.971 19.000 -0.054 0.000 1.211 41 A HN 1.470 nan 8.150 nan 0.000 0.439 42 L N 3.041 124.248 121.223 -0.028 0.000 2.329 42 L HA 0.751 5.091 4.340 -0.000 0.000 0.279 42 L C -1.457 175.379 176.870 -0.056 0.000 1.014 42 L CA -1.076 53.738 54.840 -0.044 0.000 0.814 42 L CB 1.500 43.459 42.059 -0.167 0.000 1.257 42 L HN 0.732 nan 8.230 nan 0.000 0.424 43 L N 4.881 126.084 121.223 -0.033 0.000 2.287 43 L HA 0.482 4.822 4.340 -0.000 0.000 0.287 43 L C 0.274 177.139 176.870 -0.009 0.000 1.022 43 L CA 0.089 54.885 54.840 -0.073 0.000 0.814 43 L CB 1.668 43.663 42.059 -0.106 0.000 1.217 43 L HN 0.761 nan 8.230 nan 0.000 0.420 44 T N 1.068 115.622 114.554 -0.000 0.000 2.816 44 T HA 0.395 4.744 4.350 -0.000 0.000 0.282 44 T C 1.288 176.006 174.700 0.030 0.000 0.993 44 T CA -0.126 62.042 62.100 0.113 0.000 0.994 44 T CB 1.143 70.111 68.868 0.168 0.000 1.025 44 T HN 0.702 nan 8.240 nan 0.000 0.529 45 G N 0.578 109.407 108.800 0.048 0.000 2.462 45 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 45 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 45 G C 1.015 175.930 174.900 0.025 0.000 1.121 45 G CA 0.903 46.013 45.100 0.018 0.000 0.758 45 G HN 0.970 nan 8.290 nan 0.000 0.559 46 D N -0.625 119.809 120.400 0.056 0.000 2.358 46 D HA 0.226 4.866 4.640 -0.000 0.000 0.224 46 D C 1.552 177.861 176.300 0.014 0.000 1.123 46 D CA 0.484 54.519 54.000 0.060 0.000 0.833 46 D CB -0.335 40.535 40.800 0.117 0.000 0.946 46 D HN 0.438 nan 8.370 nan 0.000 0.505 47 G N 1.113 109.861 108.800 -0.086 0.000 2.199 47 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.254 47 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.254 47 G C 0.430 175.209 174.900 -0.201 0.000 0.982 47 G CA 0.184 45.162 45.100 -0.204 0.000 0.632 47 G HN 0.629 nan 8.290 nan 0.000 0.529 48 R N 0.621 121.007 120.500 -0.189 0.000 2.594 48 R HA 0.663 5.003 4.340 -0.000 0.000 0.272 48 R C 0.097 176.159 176.300 -0.397 0.000 1.074 48 R CA -0.180 55.720 56.100 -0.335 0.000 1.105 48 R CB 0.163 30.178 30.300 -0.474 0.000 1.008 48 R HN 0.286 nan 8.270 nan 0.000 0.472 49 I N 4.826 125.092 120.570 -0.507 0.000 2.436 49 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 49 I C -0.952 174.807 176.117 -0.596 0.000 1.010 49 I CA -0.667 60.389 61.300 -0.406 0.000 1.098 49 I CB 1.319 39.169 38.000 -0.252 0.000 1.266 49 I HN 0.505 nan 8.210 nan 0.000 0.434 50 F N 4.120 123.953 119.950 -0.195 0.000 2.467 50 F HA 0.431 4.957 4.527 -0.001 0.000 0.336 50 F C 0.560 176.281 175.800 -0.133 0.000 1.123 50 F CA -0.512 57.387 58.000 -0.168 0.000 0.964 50 F CB 2.077 40.958 39.000 -0.199 0.000 1.136 50 F HN 0.410 nan 8.300 nan 0.000 0.447 51 S N 1.626 117.359 115.700 0.055 0.000 2.747 51 S HA 1.013 5.483 4.470 -0.000 0.000 0.300 51 S C -0.299 174.320 174.600 0.031 0.000 1.121 51 S CA -0.544 57.666 58.200 0.017 0.000 0.995 51 S CB 2.062 65.253 63.200 -0.015 0.000 1.113 51 S HN 1.000 nan 8.310 nan 0.000 0.547 52 G N -1.123 107.687 108.800 0.017 0.000 2.623 52 G HA2 0.604 4.564 3.960 -0.000 0.000 0.290 52 G HA3 0.604 4.564 3.960 -0.000 0.000 0.290 52 G C -0.879 174.033 174.900 0.020 0.000 1.437 52 G CA -0.223 44.890 45.100 0.021 0.000 0.798 52 G HN 1.755 nan 8.290 nan 0.000 0.488 53 C N -0.209 119.108 119.300 0.029 0.000 3.171 53 C HA 0.851 5.311 4.460 -0.000 0.000 0.308 53 C C -0.363 174.658 174.990 0.051 0.000 1.334 53 C CA -1.406 57.631 59.018 0.032 0.000 1.473 53 C CB 1.405 29.163 27.740 0.030 0.000 1.866 53 C HN 1.001 nan 8.230 nan 0.000 0.465 54 N N 0.635 119.369 118.700 0.057 0.000 2.530 54 N HA 0.489 5.229 4.740 -0.000 0.000 0.273 54 N C -1.133 174.441 175.510 0.107 0.000 1.173 54 N CA -0.185 52.910 53.050 0.077 0.000 0.967 54 N CB 0.755 39.291 38.487 0.081 0.000 1.109 54 N HN 0.849 nan 8.380 nan 0.000 0.453 55 I N 0.884 121.533 120.570 0.131 0.000 2.493 55 I HA 0.157 4.326 4.170 -0.000 0.000 0.279 55 I C 0.170 176.428 176.117 0.235 0.000 1.045 55 I CA -0.528 60.907 61.300 0.224 0.000 1.106 55 I CB 1.163 39.262 38.000 0.164 0.000 1.216 55 I HN 0.419 nan 8.210 nan 0.000 0.459 56 E N 4.732 125.088 120.200 0.260 0.000 2.351 56 E HA 0.354 4.704 4.350 -0.000 0.000 0.255 56 E C -0.484 176.330 176.600 0.357 0.000 1.188 56 E CA -0.745 55.777 56.400 0.204 0.000 0.940 56 E CB 1.223 30.995 29.700 0.120 0.000 1.094 56 E HN 0.424 nan 8.360 nan 0.000 0.474 57 N N -0.976 117.856 118.700 0.218 0.000 2.329 57 N HA 0.187 4.927 4.740 -0.000 0.000 0.282 57 N C -0.014 175.429 175.510 -0.111 0.000 1.198 57 N CA 0.012 53.182 53.050 0.200 0.000 0.790 57 N CB 1.883 40.447 38.487 0.128 0.000 1.579 57 N HN 0.448 nan 8.380 nan 0.000 0.475 58 A N 1.684 124.441 122.820 -0.105 0.000 1.927 58 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 58 A C 1.229 178.712 177.584 -0.168 0.000 1.185 58 A CA 1.259 53.104 52.037 -0.320 0.000 0.639 58 A CB -0.657 18.335 19.000 -0.012 0.000 0.820 58 A HN 0.618 nan 8.150 nan 0.000 0.451 59 C N -0.119 119.161 119.300 -0.034 0.000 2.192 59 C HA 0.533 4.992 4.460 -0.000 0.000 0.337 59 C C 1.442 176.500 174.990 0.114 0.000 1.103 59 C CA -0.948 58.075 59.018 0.007 0.000 1.581 59 C CB -2.413 25.329 27.740 0.002 0.000 2.070 59 C HN 0.630 nan 8.230 nan 0.000 0.485 60 Y N 3.581 123.792 120.300 -0.148 0.000 2.108 60 Y HA -0.245 4.304 4.550 -0.000 0.000 0.274 60 Y C -0.036 175.842 175.900 -0.037 0.000 1.229 60 Y CA 1.558 59.599 58.100 -0.097 0.000 1.129 60 Y CB -1.252 37.159 38.460 -0.082 0.000 0.946 60 Y HN 0.568 nan 8.280 nan 0.000 0.509 61 P HA -0.181 nan 4.420 nan 0.000 0.220 61 P C 0.871 178.209 177.300 0.063 0.000 1.144 61 P CA 1.411 64.558 63.100 0.079 0.000 0.800 61 P CB -0.118 31.612 31.700 0.050 0.000 0.772 62 L N -2.166 119.096 121.223 0.065 0.000 2.591 62 L HA 0.168 4.507 4.340 -0.000 0.000 0.228 62 L C 1.522 178.434 176.870 0.069 0.000 1.133 62 L CA -0.279 54.597 54.840 0.060 0.000 0.880 62 L CB -0.768 41.325 42.059 0.057 0.000 1.033 62 L HN -0.034 nan 8.230 nan 0.000 0.450 63 G N -0.601 108.240 108.800 0.067 0.000 2.616 63 G HA2 0.394 4.354 3.960 -0.000 0.000 0.268 63 G HA3 0.394 4.354 3.960 -0.000 0.000 0.268 63 G C -1.054 173.886 174.900 0.068 0.000 1.213 63 G CA -0.134 45.011 45.100 0.075 0.000 0.926 63 G HN -0.116 nan 8.290 nan 0.000 0.523 64 V N -1.246 118.713 119.914 0.074 0.000 3.007 64 V HA 0.524 4.644 4.120 -0.000 0.000 0.311 64 V C -0.234 175.900 176.094 0.068 0.000 1.120 64 V CA -0.901 61.439 62.300 0.067 0.000 0.980 64 V CB 1.539 33.401 31.823 0.065 0.000 1.033 64 V HN 0.994 nan 8.190 nan 0.000 0.429 65 C N 3.635 122.973 119.300 0.064 0.000 2.422 65 C HA 0.645 5.105 4.460 -0.000 0.000 0.364 65 C C 2.059 177.086 174.990 0.061 0.000 1.251 65 C CA 0.255 59.313 59.018 0.066 0.000 2.441 65 C CB 0.883 28.662 27.740 0.065 0.000 2.393 65 C HN 1.135 nan 8.230 nan 0.000 0.606 66 A N 0.846 123.702 122.820 0.059 0.000 1.883 66 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 66 A C 1.879 179.485 177.584 0.038 0.000 1.186 66 A CA 2.013 54.078 52.037 0.045 0.000 0.624 66 A CB -0.617 18.406 19.000 0.039 0.000 0.822 66 A HN 0.941 nan 8.150 nan 0.000 0.444 67 E N -0.061 120.165 120.200 0.043 0.000 2.049 67 E HA -0.206 4.143 4.350 -0.000 0.000 0.198 67 E C 2.192 178.816 176.600 0.040 0.000 1.007 67 E CA 1.757 58.181 56.400 0.040 0.000 0.809 67 E CB -0.277 29.451 29.700 0.046 0.000 0.749 67 E HN 0.616 nan 8.360 nan 0.000 0.450 68 R N -0.058 120.475 120.500 0.054 0.000 2.115 68 R HA -0.022 4.318 4.340 -0.000 0.000 0.230 68 R C 2.334 178.654 176.300 0.033 0.000 1.111 68 R CA 1.495 57.630 56.100 0.059 0.000 0.976 68 R CB -0.406 29.938 30.300 0.074 0.000 0.870 68 R HN 0.136 nan 8.270 nan 0.000 0.445 69 T N 0.890 115.462 114.554 0.030 0.000 2.788 69 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 69 T C 1.915 176.613 174.700 -0.002 0.000 1.044 69 T CA 1.461 63.573 62.100 0.021 0.000 1.139 69 T CB -0.123 68.763 68.868 0.031 0.000 0.867 69 T HN 0.391 nan 8.240 nan 0.000 0.454 70 A N 0.932 123.747 122.820 -0.009 0.000 1.872 70 A HA 0.083 4.402 4.320 -0.000 0.000 0.214 70 A C 2.261 179.771 177.584 -0.123 0.000 1.187 70 A CA 0.921 52.940 52.037 -0.031 0.000 0.614 70 A CB -0.642 18.347 19.000 -0.018 0.000 0.826 70 A HN 0.490 nan 8.150 nan 0.000 0.442 71 I N -0.423 120.066 120.570 -0.135 0.000 2.179 71 I HA -0.326 3.843 4.170 -0.000 0.000 0.242 71 I C 2.796 178.801 176.117 -0.187 0.000 1.088 71 I CA 1.604 62.760 61.300 -0.241 0.000 1.357 71 I CB -0.476 37.477 38.000 -0.077 0.000 1.051 71 I HN 0.430 nan 8.210 nan 0.000 0.409 72 Q N 0.548 120.299 119.800 -0.082 0.000 2.135 72 Q HA -0.270 4.069 4.340 -0.000 0.000 0.204 72 Q C 2.233 178.162 176.000 -0.117 0.000 0.981 72 Q CA 1.656 57.424 55.803 -0.058 0.000 0.856 72 Q CB -0.176 28.560 28.738 -0.003 0.000 0.902 72 Q HN 0.402 nan 8.270 nan 0.000 0.425 73 K N 0.582 120.898 120.400 -0.139 0.000 2.002 73 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 73 K C 2.103 178.434 176.600 -0.449 0.000 1.048 73 K CA 1.235 57.416 56.287 -0.177 0.000 0.930 73 K CB -0.217 32.242 32.500 -0.070 0.000 0.714 73 K HN 0.168 nan 8.250 nan 0.000 0.438 74 A N 1.520 123.912 122.820 -0.713 0.000 1.873 74 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 74 A C 2.163 179.437 177.584 -0.516 0.000 1.193 74 A CA 1.915 53.221 52.037 -1.220 0.000 0.629 74 A CB -0.754 17.763 19.000 -0.805 0.000 0.826 74 A HN 0.409 nan 8.150 nan 0.000 0.447 75 I N 0.677 121.086 120.570 -0.270 0.000 2.286 75 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 75 I C 2.815 178.862 176.117 -0.116 0.000 1.115 75 I CA 1.621 62.828 61.300 -0.155 0.000 1.392 75 I CB -0.233 37.666 38.000 -0.169 0.000 1.065 75 I HN 0.534 nan 8.210 nan 0.000 0.418 76 S N 0.112 115.739 115.700 -0.122 0.000 2.447 76 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 76 S C 1.538 176.109 174.600 -0.047 0.000 1.006 76 S CA 0.863 59.022 58.200 -0.067 0.000 0.957 76 S CB -0.230 62.938 63.200 -0.053 0.000 0.773 76 S HN 0.405 nan 8.310 nan 0.000 0.507 77 E N 0.783 120.944 120.200 -0.065 0.000 2.465 77 E HA 0.256 4.606 4.350 -0.000 0.000 0.191 77 E C 1.261 177.907 176.600 0.077 0.000 1.053 77 E CA 0.480 56.920 56.400 0.066 0.000 0.869 77 E CB 0.057 29.848 29.700 0.153 0.000 0.977 77 E HN 0.709 nan 8.360 nan 0.000 0.483 78 G N 0.990 109.764 108.800 -0.044 0.000 2.157 78 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.239 78 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.239 78 G C -0.301 174.414 174.900 -0.307 0.000 0.982 78 G CA -0.145 44.844 45.100 -0.185 0.000 0.650 78 G HN 0.207 nan 8.290 nan 0.000 0.527 79 Y N -0.110 120.118 120.300 -0.120 0.000 2.331 79 Y HA 0.662 5.212 4.550 -0.000 0.000 0.338 79 Y C 1.128 176.925 175.900 -0.171 0.000 0.992 79 Y CA -0.718 57.330 58.100 -0.087 0.000 1.121 79 Y CB 1.936 40.417 38.460 0.035 0.000 1.184 79 Y HN 0.015 nan 8.280 nan 0.000 0.469 80 K N 0.726 120.973 120.400 -0.255 0.000 2.553 80 K HA 0.084 4.403 4.320 -0.000 0.000 0.205 80 K C -0.871 175.030 176.600 -1.164 0.000 1.168 80 K CA -0.085 55.735 56.287 -0.778 0.000 1.043 80 K CB 0.795 33.050 32.500 -0.408 0.000 0.967 80 K HN 0.477 nan 8.250 nan 0.000 0.585 81 D N 0.715 120.658 120.400 -0.762 0.000 2.454 81 D HA 0.188 4.828 4.640 -0.000 0.000 0.225 81 D C -1.062 174.972 176.300 -0.442 0.000 1.081 81 D CA -0.468 53.187 54.000 -0.575 0.000 0.864 81 D CB 0.300 40.962 40.800 -0.230 0.000 1.040 81 D HN -0.188 nan 8.370 nan 0.000 0.517 82 F N 1.886 121.554 119.950 -0.471 0.000 2.458 82 F HA 0.535 5.062 4.527 -0.000 0.000 0.330 82 F C 1.714 177.253 175.800 -0.434 0.000 1.082 82 F CA -1.094 56.550 58.000 -0.594 0.000 0.995 82 F CB 1.536 39.799 39.000 -1.229 0.000 1.170 82 F HN 0.245 nan 8.300 nan 0.000 0.478 83 R N 0.918 121.460 120.500 0.070 0.000 2.257 83 R HA 0.654 4.994 4.340 -0.000 0.000 0.195 83 R C -0.252 176.280 176.300 0.386 0.000 0.921 83 R CA 0.341 56.550 56.100 0.183 0.000 1.069 83 R CB 0.755 31.120 30.300 0.107 0.000 1.115 83 R HN 0.710 nan 8.270 nan 0.000 0.571 84 A N 0.729 123.802 122.820 0.422 0.000 2.586 84 A HA 0.600 4.920 4.320 -0.000 0.000 0.291 84 A C -1.870 175.965 177.584 0.419 0.000 1.062 84 A CA -0.588 51.744 52.037 0.492 0.000 0.666 84 A CB 1.413 20.647 19.000 0.391 0.000 1.281 84 A HN 0.127 nan 8.150 nan 0.000 0.421 85 I N 0.058 120.839 120.570 0.352 0.000 2.692 85 I HA 0.711 4.881 4.170 -0.000 0.000 0.293 85 I C -0.445 175.766 176.117 0.157 0.000 1.200 85 I CA -0.582 60.844 61.300 0.210 0.000 1.036 85 I CB 1.860 39.996 38.000 0.226 0.000 1.258 85 I HN 1.204 nan 8.210 nan 0.000 0.421 86 A N 7.848 130.707 122.820 0.065 0.000 2.340 86 A HA 0.890 5.210 4.320 -0.000 0.000 0.331 86 A C -1.107 176.498 177.584 0.034 0.000 1.140 86 A CA -0.590 51.473 52.037 0.043 0.000 0.801 86 A CB 1.178 20.125 19.000 -0.088 0.000 1.234 86 A HN 0.618 nan 8.150 nan 0.000 0.469 87 I N 0.787 121.389 120.570 0.054 0.000 2.545 87 I HA 0.507 4.677 4.170 -0.000 0.000 0.292 87 I C -0.256 175.896 176.117 0.059 0.000 1.040 87 I CA -0.369 60.962 61.300 0.052 0.000 1.068 87 I CB 2.398 40.437 38.000 0.065 0.000 1.251 87 I HN 0.493 nan 8.210 nan 0.000 0.424 88 S N 2.784 118.503 115.700 0.031 0.000 2.536 88 S HA 0.776 5.246 4.470 -0.000 0.000 0.287 88 S C -0.556 174.023 174.600 -0.035 0.000 1.101 88 S CA -0.652 57.559 58.200 0.017 0.000 0.950 88 S CB 2.191 65.392 63.200 0.002 0.000 1.056 88 S HN 0.837 nan 8.310 nan 0.000 0.481 89 S N 0.820 116.479 115.700 -0.068 0.000 2.840 89 S HA 0.573 5.043 4.470 -0.000 0.000 0.307 89 S C -0.924 173.553 174.600 -0.205 0.000 1.180 89 S CA -0.645 57.423 58.200 -0.221 0.000 0.846 89 S CB 1.017 64.048 63.200 -0.282 0.000 1.233 89 S HN 0.415 nan 8.310 nan 0.000 0.548 90 D N 0.134 120.336 120.400 -0.330 0.000 2.369 90 D HA 0.221 4.861 4.640 -0.000 0.000 0.211 90 D C 0.147 176.384 176.300 -0.106 0.000 1.077 90 D CA -0.035 53.849 54.000 -0.192 0.000 0.842 90 D CB -0.007 40.673 40.800 -0.200 0.000 0.947 90 D HN 0.360 nan 8.370 nan 0.000 0.509 91 L N 2.135 123.315 121.223 -0.073 0.000 2.500 91 L HA -0.011 4.329 4.340 -0.000 0.000 0.272 91 L C 1.370 178.245 176.870 0.009 0.000 1.149 91 L CA 0.433 55.311 54.840 0.063 0.000 0.897 91 L CB 0.617 42.801 42.059 0.208 0.000 1.178 91 L HN -0.160 nan 8.230 nan 0.000 0.473 92 Q N 3.387 123.184 119.800 -0.006 0.000 2.062 92 Q HA -0.143 4.197 4.340 -0.000 0.000 0.196 92 Q C 1.463 177.417 176.000 -0.076 0.000 0.967 92 Q CA 1.811 57.590 55.803 -0.039 0.000 0.832 92 Q CB 0.063 28.783 28.738 -0.030 0.000 0.899 92 Q HN 0.923 nan 8.270 nan 0.000 0.442 93 E N 0.715 120.882 120.200 -0.055 0.000 2.265 93 E HA -0.110 4.239 4.350 -0.000 0.000 0.196 93 E C 0.436 176.955 176.600 -0.134 0.000 0.996 93 E CA 0.757 57.109 56.400 -0.079 0.000 0.832 93 E CB 0.157 29.836 29.700 -0.036 0.000 0.756 93 E HN -0.003 nan 8.360 nan 0.000 0.491 94 E N -0.288 119.834 120.200 -0.131 0.000 2.390 94 E HA 0.318 4.668 4.350 -0.000 0.000 0.277 94 E C -1.622 174.897 176.600 -0.135 0.000 0.939 94 E CA -0.885 55.414 56.400 -0.168 0.000 0.769 94 E CB 0.982 30.670 29.700 -0.020 0.000 1.251 94 E HN 0.045 nan 8.360 nan 0.000 0.450 95 F N 2.349 122.337 119.950 0.063 0.000 2.529 95 F HA 0.219 4.745 4.527 -0.000 0.000 0.365 95 F C 1.004 176.854 175.800 0.083 0.000 1.102 95 F CA -0.427 57.620 58.000 0.078 0.000 1.271 95 F CB 0.337 39.384 39.000 0.078 0.000 1.120 95 F HN 0.363 nan 8.300 nan 0.000 0.579 96 I N 4.025 124.755 120.570 0.267 0.000 2.452 96 I HA 0.165 4.335 4.170 -0.000 0.000 0.287 96 I C 0.134 176.356 176.117 0.175 0.000 1.079 96 I CA 0.337 61.761 61.300 0.206 0.000 1.387 96 I CB -0.068 38.036 38.000 0.174 0.000 1.404 96 I HN 0.528 nan 8.210 nan 0.000 0.522 97 S N 8.482 124.267 115.700 0.141 0.000 2.532 97 S HA 0.740 5.210 4.470 -0.000 0.000 0.301 97 S C -2.650 171.990 174.600 0.068 0.000 1.083 97 S CA -1.318 56.936 58.200 0.090 0.000 1.025 97 S CB 1.547 64.792 63.200 0.074 0.000 1.056 97 S HN 0.595 nan 8.310 nan 0.000 0.494 98 P HA 0.184 nan 4.420 nan 0.000 0.268 98 P C 0.585 177.900 177.300 0.024 0.000 1.205 98 P CA -0.405 62.712 63.100 0.028 0.000 0.771 98 P CB -0.004 31.693 31.700 -0.005 0.000 0.858 99 C N 1.039 120.358 119.300 0.031 0.000 2.649 99 C HA 0.475 4.935 4.460 -0.000 0.000 0.377 99 C C 2.357 177.359 174.990 0.020 0.000 1.321 99 C CA 0.359 59.392 59.018 0.024 0.000 2.368 99 C CB -0.428 27.328 27.740 0.027 0.000 2.597 99 C HN 0.759 nan 8.230 nan 0.000 0.678 100 G N 0.890 109.699 108.800 0.017 0.000 2.442 100 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.219 100 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.219 100 G C 1.675 176.592 174.900 0.028 0.000 1.141 100 G CA 1.282 46.392 45.100 0.017 0.000 0.763 100 G HN 1.409 nan 8.290 nan 0.000 0.554 101 A N -0.011 122.829 122.820 0.034 0.000 1.902 101 A HA -0.095 4.224 4.320 -0.000 0.000 0.217 101 A C 2.593 180.214 177.584 0.061 0.000 1.181 101 A CA 1.826 53.892 52.037 0.047 0.000 0.623 101 A CB -1.000 18.027 19.000 0.046 0.000 0.818 101 A HN 0.430 nan 8.150 nan 0.000 0.443 102 C N -0.959 118.374 119.300 0.055 0.000 2.440 102 C HA -0.042 4.418 4.460 -0.000 0.000 0.278 102 C C 2.825 177.849 174.990 0.058 0.000 1.295 102 C CA 0.919 59.976 59.018 0.065 0.000 1.738 102 C CB -1.334 26.436 27.740 0.051 0.000 1.987 102 C HN 0.590 nan 8.230 nan 0.000 0.492 103 R N 0.426 120.942 120.500 0.026 0.000 2.120 103 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 103 R C 2.186 178.510 176.300 0.039 0.000 1.123 103 R CA 1.401 57.501 56.100 -0.001 0.000 0.975 103 R CB -0.353 29.938 30.300 -0.015 0.000 0.866 103 R HN 0.468 nan 8.270 nan 0.000 0.446 104 Q N 0.612 120.451 119.800 0.064 0.000 2.172 104 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 104 Q C 1.903 177.972 176.000 0.115 0.000 0.964 104 Q CA 1.173 57.027 55.803 0.085 0.000 0.855 104 Q CB 0.142 28.931 28.738 0.086 0.000 0.918 104 Q HN 0.107 nan 8.270 nan 0.000 0.444 105 V N 0.127 120.131 119.914 0.150 0.000 2.453 105 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 105 V C 2.143 178.471 176.094 0.391 0.000 1.048 105 V CA 1.729 64.173 62.300 0.240 0.000 1.049 105 V CB -0.469 31.499 31.823 0.241 0.000 0.672 105 V HN 0.421 nan 8.190 nan 0.000 0.457 106 M N -0.731 119.074 119.600 0.340 0.000 2.086 106 M HA -0.162 4.317 4.480 -0.000 0.000 0.261 106 M C 2.463 179.095 176.300 0.552 0.000 1.067 106 M CA 1.725 57.341 55.300 0.526 0.000 1.116 106 M CB -0.584 32.023 32.600 0.011 0.000 1.348 106 M HN 0.122 nan 8.290 nan 0.000 0.407 107 R N 0.829 121.474 120.500 0.242 0.000 2.127 107 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 107 R C 1.762 178.116 176.300 0.090 0.000 1.134 107 R CA 1.844 58.044 56.100 0.167 0.000 0.975 107 R CB -0.409 29.934 30.300 0.071 0.000 0.865 107 R HN 0.325 nan 8.270 nan 0.000 0.447 108 E N -0.237 119.943 120.200 -0.032 0.000 2.219 108 E HA -0.173 4.177 4.350 -0.000 0.000 0.198 108 E C 0.293 176.488 176.600 -0.675 0.000 0.998 108 E CA 1.357 57.506 56.400 -0.419 0.000 0.818 108 E CB -0.158 29.152 29.700 -0.649 0.000 0.741 108 E HN 0.391 nan 8.360 nan 0.000 0.477 109 F N -0.510 119.560 119.950 0.201 0.000 2.855 109 F HA 0.522 5.048 4.527 -0.001 0.000 0.317 109 F C 0.481 176.337 175.800 0.093 0.000 1.169 109 F CA 0.141 58.180 58.000 0.065 0.000 1.299 109 F CB 1.181 40.145 39.000 -0.060 0.000 0.962 109 F HN 0.108 nan 8.300 nan 0.000 0.506 110 G N 0.314 109.285 108.800 0.285 0.000 2.525 110 G HA2 0.085 4.045 3.960 -0.000 0.000 0.685 110 G HA3 0.085 4.045 3.960 -0.000 0.000 0.685 110 G C 0.230 175.417 174.900 0.477 0.000 1.285 110 G CA -0.305 44.990 45.100 0.326 0.000 0.849 110 G HN 0.234 nan 8.290 nan 0.000 0.653 111 T N -2.614 112.117 114.554 0.294 0.000 2.985 111 T HA 0.274 4.623 4.350 -0.000 0.000 0.254 111 T C 1.029 175.829 174.700 0.166 0.000 1.021 111 T CA 1.240 63.443 62.100 0.173 0.000 0.957 111 T CB 0.599 69.516 68.868 0.082 0.000 1.047 111 T HN 0.307 nan 8.240 nan 0.000 0.511 112 D N 1.459 122.019 120.400 0.268 0.000 2.328 112 D HA 0.155 4.794 4.640 -0.000 0.000 0.226 112 D C 0.281 176.762 176.300 0.302 0.000 1.066 112 D CA -0.116 54.013 54.000 0.214 0.000 0.861 112 D CB 0.149 41.044 40.800 0.158 0.000 0.912 112 D HN 0.617 nan 8.370 nan 0.000 0.521 113 W N 0.404 121.744 121.300 0.067 0.000 2.415 113 W HA 0.774 5.434 4.660 0.000 0.000 0.355 113 W C -0.273 176.278 176.519 0.053 0.000 1.161 113 W CA -1.943 55.450 57.345 0.081 0.000 1.315 113 W CB -0.166 29.376 29.460 0.136 0.000 1.261 113 W HN -0.255 nan 8.180 nan 0.000 0.636 114 A N 1.328 124.290 122.820 0.237 0.000 2.316 114 A HA 0.622 4.942 4.320 -0.000 0.000 0.284 114 A C -0.976 176.576 177.584 -0.054 0.000 1.115 114 A CA -0.687 51.352 52.037 0.003 0.000 0.812 114 A CB 0.926 19.922 19.000 -0.006 0.000 1.064 114 A HN 0.500 nan 8.150 nan 0.000 0.489 115 V N 2.786 122.568 119.914 -0.220 0.000 2.407 115 V HA 0.249 4.369 4.120 -0.000 0.000 0.291 115 V C -1.351 174.608 176.094 -0.225 0.000 1.018 115 V CA -0.251 61.949 62.300 -0.168 0.000 0.842 115 V CB 0.818 32.514 31.823 -0.212 0.000 0.996 115 V HN 0.769 nan 8.190 nan 0.000 0.426 116 Y N 5.019 125.245 120.300 -0.123 0.000 2.454 116 Y HA 0.515 5.065 4.550 -0.000 0.000 0.345 116 Y C 0.520 176.373 175.900 -0.078 0.000 0.970 116 Y CA -0.388 57.606 58.100 -0.176 0.000 1.204 116 Y CB 1.217 39.467 38.460 -0.350 0.000 1.122 116 Y HN 0.513 nan 8.280 nan 0.000 0.514 117 M N 4.480 124.118 119.600 0.064 0.000 2.069 117 M HA 0.255 4.735 4.480 -0.000 0.000 0.349 117 M C 0.112 176.575 176.300 0.272 0.000 1.194 117 M CA -0.389 54.986 55.300 0.125 0.000 1.081 117 M CB 0.696 33.333 32.600 0.061 0.000 1.500 117 M HN 0.650 nan 8.290 nan 0.000 0.438 118 T N 0.608 115.352 114.554 0.317 0.000 2.937 118 T HA 0.643 4.992 4.350 -0.000 0.000 0.283 118 T C -0.250 174.677 174.700 0.378 0.000 1.012 118 T CA -0.959 61.395 62.100 0.424 0.000 0.997 118 T CB 1.972 71.014 68.868 0.290 0.000 1.136 118 T HN 0.566 nan 8.240 nan 0.000 0.551 119 K N 0.631 121.214 120.400 0.305 0.000 2.340 119 K HA 0.429 4.748 4.320 -0.000 0.000 0.244 119 K C -2.073 174.577 176.600 0.084 0.000 0.973 119 K CA -2.531 53.820 56.287 0.107 0.000 0.828 119 K CB 1.964 34.442 32.500 -0.037 0.000 1.226 119 K HN 0.240 nan 8.250 nan 0.000 0.437 120 P HA -0.206 nan 4.420 nan 0.000 0.218 120 P C 0.258 177.574 177.300 0.027 0.000 1.146 120 P CA 1.363 64.473 63.100 0.016 0.000 0.813 120 P CB 0.133 31.825 31.700 -0.012 0.000 0.778 121 D N -2.232 118.186 120.400 0.030 0.000 2.347 121 D HA 0.040 4.680 4.640 -0.000 0.000 0.215 121 D C 1.519 177.856 176.300 0.062 0.000 0.976 121 D CA 1.067 55.086 54.000 0.032 0.000 0.884 121 D CB -0.776 40.033 40.800 0.014 0.000 0.915 121 D HN 0.248 nan 8.370 nan 0.000 0.526 122 G N -0.391 108.473 108.800 0.107 0.000 2.253 122 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.209 122 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.209 122 G C 0.527 175.561 174.900 0.223 0.000 0.997 122 G CA 0.180 45.375 45.100 0.157 0.000 0.640 122 G HN 0.735 nan 8.290 nan 0.000 0.496 123 T N -0.096 114.559 114.554 0.168 0.000 2.813 123 T HA 0.705 5.055 4.350 -0.000 0.000 0.297 123 T C -0.045 174.869 174.700 0.357 0.000 1.036 123 T CA 0.530 62.703 62.100 0.122 0.000 1.044 123 T CB 1.638 70.598 68.868 0.154 0.000 0.993 123 T HN 1.678 nan 8.240 nan 0.000 0.535 124 F N -1.993 118.108 119.950 0.252 0.000 2.807 124 F HA 0.722 5.249 4.527 -0.000 0.000 0.316 124 F C -2.040 173.562 175.800 -0.331 0.000 1.162 124 F CA -1.729 56.304 58.000 0.055 0.000 0.910 124 F CB 0.662 39.746 39.000 0.139 0.000 1.314 124 F HN 0.526 nan 8.300 nan 0.000 0.454 125 V N 1.870 121.667 119.914 -0.195 0.000 2.656 125 V HA 0.726 4.846 4.120 -0.000 0.000 0.307 125 V C -0.942 175.094 176.094 -0.097 0.000 1.051 125 V CA -0.864 61.262 62.300 -0.290 0.000 0.893 125 V CB 2.001 33.428 31.823 -0.660 0.000 0.999 125 V HN 0.795 nan 8.190 nan 0.000 0.426 126 V N 5.441 125.284 119.914 -0.119 0.000 2.513 126 V HA 0.703 4.823 4.120 -0.000 0.000 0.299 126 V C -0.107 175.850 176.094 -0.228 0.000 1.035 126 V CA -0.722 61.393 62.300 -0.308 0.000 0.889 126 V CB 1.779 33.342 31.823 -0.433 0.000 0.988 126 V HN 0.799 nan 8.190 nan 0.000 0.440 127 R N 1.510 121.867 120.500 -0.238 0.000 2.698 127 R HA 0.526 4.866 4.340 -0.000 0.000 0.275 127 R C -0.385 175.808 176.300 -0.179 0.000 1.001 127 R CA -0.582 55.417 56.100 -0.167 0.000 0.896 127 R CB 2.577 32.796 30.300 -0.135 0.000 1.218 127 R HN 0.895 nan 8.270 nan 0.000 0.462 128 T N -2.116 112.358 114.554 -0.134 0.000 2.816 128 T HA 0.134 4.484 4.350 -0.000 0.000 0.282 128 T C 1.546 176.137 174.700 -0.182 0.000 0.993 128 T CA -0.747 61.272 62.100 -0.136 0.000 0.994 128 T CB 0.918 69.749 68.868 -0.063 0.000 1.025 128 T HN 0.195 nan 8.240 nan 0.000 0.529 129 V N 1.260 121.013 119.914 -0.268 0.000 2.407 129 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 129 V C 2.976 178.991 176.094 -0.132 0.000 1.055 129 V CA 2.162 64.288 62.300 -0.290 0.000 1.049 129 V CB -1.105 30.455 31.823 -0.437 0.000 0.662 129 V HN 0.963 nan 8.190 nan 0.000 0.455 130 Q N 0.820 120.574 119.800 -0.077 0.000 2.084 130 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 130 Q C 2.060 178.037 176.000 -0.038 0.000 0.978 130 Q CA 2.106 57.889 55.803 -0.033 0.000 0.844 130 Q CB -0.322 28.410 28.738 -0.009 0.000 0.898 130 Q HN 0.719 nan 8.270 nan 0.000 0.426 131 E N -0.438 119.732 120.200 -0.051 0.000 2.204 131 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 131 E C 1.730 178.301 176.600 -0.048 0.000 0.989 131 E CA 0.967 57.340 56.400 -0.046 0.000 0.824 131 E CB -0.024 29.644 29.700 -0.054 0.000 0.756 131 E HN 0.386 nan 8.360 nan 0.000 0.477 132 L N 0.031 121.214 121.223 -0.066 0.000 2.446 132 L HA 0.076 4.415 4.340 -0.000 0.000 0.219 132 L C 0.638 177.486 176.870 -0.038 0.000 1.116 132 L CA 0.073 54.878 54.840 -0.058 0.000 0.844 132 L CB 0.488 42.496 42.059 -0.086 0.000 0.970 132 L HN 0.074 nan 8.230 nan 0.000 0.457 133 L N 0.656 121.859 121.223 -0.033 0.000 2.475 133 L HA 0.458 4.798 4.340 -0.000 0.000 0.253 133 L C -2.600 174.270 176.870 -0.000 0.000 1.483 133 L CA -1.490 53.343 54.840 -0.011 0.000 0.869 133 L CB 0.710 42.766 42.059 -0.006 0.000 1.086 133 L HN -0.223 nan 8.230 nan 0.000 0.514 134 P HA 0.272 nan 4.420 nan 0.000 0.272 134 P C 0.040 177.350 177.300 0.016 0.000 1.223 134 P CA 0.209 63.312 63.100 0.005 0.000 0.784 134 P CB 0.780 32.481 31.700 0.001 0.000 0.923 135 A N 1.122 123.952 122.820 0.017 0.000 2.415 135 A HA -0.111 4.209 4.320 -0.000 0.000 0.292 135 A C 0.693 178.304 177.584 0.045 0.000 1.452 135 A CA 0.840 52.892 52.037 0.026 0.000 0.750 135 A CB -2.445 16.570 19.000 0.025 0.000 1.099 135 A HN 0.583 nan 8.150 nan 0.000 0.391 136 S N -0.504 115.223 115.700 0.044 0.000 2.617 136 S HA 0.719 5.189 4.470 -0.000 0.000 0.269 136 S C -0.079 174.587 174.600 0.109 0.000 1.292 136 S CA -0.344 57.901 58.200 0.074 0.000 1.010 136 S CB 1.218 64.449 63.200 0.051 0.000 0.944 136 S HN 1.398 nan 8.310 nan 0.000 0.536 137 F N 0.925 120.871 119.950 -0.006 0.000 2.385 137 F HA 0.701 5.228 4.527 -0.000 0.000 0.336 137 F C 0.494 176.286 175.800 -0.013 0.000 1.100 137 F CA 0.409 58.404 58.000 -0.009 0.000 1.116 137 F CB 0.802 39.797 39.000 -0.008 0.000 1.166 137 F HN 0.980 nan 8.300 nan 0.000 0.511 138 G N 4.633 113.039 108.800 -0.656 0.000 2.663 138 G HA2 0.355 4.315 3.960 -0.000 0.000 0.299 138 G HA3 0.355 4.315 3.960 -0.000 0.000 0.299 138 G C -2.664 171.923 174.900 -0.521 0.000 1.372 138 G CA -0.992 43.848 45.100 -0.434 0.000 0.781 138 G HN 0.316 nan 8.290 nan 0.000 0.491 139 P HA -0.111 nan 4.420 nan 0.000 0.216 139 P C 1.439 178.602 177.300 -0.229 0.000 1.157 139 P CA 1.507 64.463 63.100 -0.240 0.000 0.880 139 P CB 0.226 31.819 31.700 -0.179 0.000 0.791 140 E N -0.777 119.299 120.200 -0.207 0.000 2.267 140 E HA -0.210 4.139 4.350 -0.000 0.000 0.197 140 E C 1.258 177.751 176.600 -0.178 0.000 0.998 140 E CA 1.131 57.437 56.400 -0.158 0.000 0.830 140 E CB -0.558 29.070 29.700 -0.120 0.000 0.751 140 E HN 0.412 nan 8.360 nan 0.000 0.491 141 D N 0.056 120.273 120.400 -0.305 0.000 2.264 141 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 141 D C 1.238 177.452 176.300 -0.142 0.000 0.966 141 D CA 0.714 54.551 54.000 -0.270 0.000 0.864 141 D CB 0.204 40.647 40.800 -0.594 0.000 0.933 141 D HN 0.120 nan 8.370 nan 0.000 0.499 142 L N -0.099 121.032 121.223 -0.154 0.000 2.667 142 L HA 0.205 4.545 4.340 -0.000 0.000 0.232 142 L C 0.791 177.632 176.870 -0.049 0.000 1.138 142 L CA -0.102 54.702 54.840 -0.059 0.000 0.921 142 L CB 0.251 42.287 42.059 -0.039 0.000 1.180 142 L HN -0.013 nan 8.230 nan 0.000 0.487 143 Q N 0.000 119.762 119.800 -0.064 0.000 2.315 143 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 143 Q CA 0.000 55.775 55.803 -0.047 0.000 1.022 143 Q CB 0.000 28.704 28.738 -0.057 0.000 1.108 143 Q HN 0.000 nan 8.270 nan 0.000 0.481