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 2b6e_1_G DATA FIRST_RESID 2 DATA SEQUENCE LWKKTFTLEN LNQLCSNSAV SHLGIEISAF GEDWIEATXP VDHRTXQPFG DATA SEQUENCE VLHGGVSVAL AETIGSLAGS LCLEEGKTVV GLDINANHLR PVRSGKVTAR DATA SEQUENCE ATPINLGRNI QVWQIDIRTE ENKLCCVSRL TLSVINL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.706 176.870 -0.273 0.000 1.165 2 L CA 0.000 54.620 54.840 -0.366 0.000 0.813 2 L CB 0.000 41.959 42.059 -0.167 0.000 0.961 3 W N 2.882 124.259 121.300 0.128 0.000 2.216 3 W HA 0.275 4.936 4.660 0.000 0.000 0.326 3 W C 1.240 177.824 176.519 0.109 0.000 1.319 3 W CA -0.603 56.839 57.345 0.162 0.000 1.213 3 W CB 0.723 30.338 29.460 0.258 0.000 1.171 3 W HN 0.225 nan 8.180 nan 0.000 0.557 4 K N 2.385 122.977 120.400 0.320 0.000 2.404 4 K HA 0.128 4.447 4.320 -0.000 0.000 0.194 4 K C -0.095 176.617 176.600 0.186 0.000 1.023 4 K CA 0.380 56.782 56.287 0.192 0.000 1.094 4 K CB 0.125 32.710 32.500 0.142 0.000 0.841 4 K HN 0.486 nan 8.250 nan 0.000 0.523 5 K N 0.244 120.804 120.400 0.265 0.000 2.426 5 K HA 0.205 4.524 4.320 -0.000 0.000 0.251 5 K C -0.555 176.176 176.600 0.218 0.000 0.941 5 K CA -0.478 55.937 56.287 0.214 0.000 0.808 5 K CB 2.291 34.910 32.500 0.198 0.000 1.265 5 K HN -0.223 nan 8.250 nan 0.000 0.432 6 T N 2.173 116.779 114.554 0.087 0.000 2.837 6 T HA 0.687 5.036 4.350 -0.000 0.000 0.285 6 T C -0.828 173.837 174.700 -0.059 0.000 0.984 6 T CA -0.446 61.596 62.100 -0.096 0.000 1.049 6 T CB 0.109 68.935 68.868 -0.070 0.000 0.947 6 T HN 0.472 nan 8.240 nan 0.000 0.472 7 F N 0.380 120.213 119.950 -0.194 0.000 2.985 7 F HA 0.806 5.333 4.527 -0.000 0.000 0.322 7 F C -0.695 174.954 175.800 -0.252 0.000 1.187 7 F CA -1.020 56.834 58.000 -0.243 0.000 0.910 7 F CB 1.003 39.789 39.000 -0.356 0.000 1.411 7 F HN 0.638 nan 8.300 nan 0.000 0.492 8 T N -1.460 113.150 114.554 0.094 0.000 2.903 8 T HA 0.488 4.838 4.350 -0.000 0.000 0.299 8 T C 0.191 174.940 174.700 0.082 0.000 1.093 8 T CA -0.873 61.259 62.100 0.053 0.000 1.002 8 T CB 1.702 70.591 68.868 0.034 0.000 1.127 8 T HN 0.848 nan 8.240 nan 0.000 0.488 9 L N 0.593 121.883 121.223 0.112 0.000 2.127 9 L HA -0.049 4.290 4.340 -0.000 0.000 0.211 9 L C 2.914 179.794 176.870 0.017 0.000 1.089 9 L CA 1.766 56.646 54.840 0.068 0.000 0.757 9 L CB -0.421 41.729 42.059 0.152 0.000 0.899 9 L HN 0.913 nan 8.230 nan 0.000 0.434 10 E N 0.640 120.858 120.200 0.029 0.000 2.077 10 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 10 E C 1.817 178.410 176.600 -0.013 0.000 0.989 10 E CA 1.565 57.970 56.400 0.009 0.000 0.800 10 E CB -0.001 29.708 29.700 0.015 0.000 0.746 10 E HN 0.581 nan 8.360 nan 0.000 0.452 11 N N 0.116 118.807 118.700 -0.015 0.000 2.084 11 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 11 N C 2.058 177.524 175.510 -0.074 0.000 1.030 11 N CA 1.072 54.102 53.050 -0.034 0.000 0.849 11 N CB -0.064 38.412 38.487 -0.018 0.000 1.012 11 N HN 0.153 nan 8.380 nan 0.000 0.423 12 L N 1.080 122.234 121.223 -0.115 0.000 2.046 12 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 12 L C 1.911 178.709 176.870 -0.121 0.000 1.077 12 L CA 0.910 55.643 54.840 -0.179 0.000 0.747 12 L CB -0.490 41.399 42.059 -0.284 0.000 0.896 12 L HN 0.265 nan 8.230 nan 0.000 0.432 13 N N -0.189 118.463 118.700 -0.080 0.000 2.244 13 N HA -0.205 4.535 4.740 -0.000 0.000 0.183 13 N C 1.920 177.402 175.510 -0.046 0.000 1.016 13 N CA 1.021 54.039 53.050 -0.054 0.000 0.866 13 N CB -0.086 38.383 38.487 -0.030 0.000 0.980 13 N HN 0.307 nan 8.380 nan 0.000 0.430 14 Q N 1.192 120.965 119.800 -0.044 0.000 2.119 14 Q HA -0.017 4.322 4.340 -0.000 0.000 0.201 14 Q C 1.854 177.828 176.000 -0.044 0.000 0.972 14 Q CA 0.890 56.672 55.803 -0.036 0.000 0.847 14 Q CB -0.408 28.312 28.738 -0.030 0.000 0.903 14 Q HN 0.259 nan 8.270 nan 0.000 0.433 15 L N -0.690 120.495 121.223 -0.062 0.000 2.291 15 L HA -0.018 4.322 4.340 -0.000 0.000 0.214 15 L C 1.352 178.183 176.870 -0.066 0.000 1.120 15 L CA 1.333 56.132 54.840 -0.068 0.000 0.799 15 L CB -0.226 41.777 42.059 -0.094 0.000 0.925 15 L HN 0.338 nan 8.230 nan 0.000 0.446 16 C N -0.452 118.808 119.300 -0.066 0.000 2.791 16 C HA 0.271 4.731 4.460 -0.000 0.000 0.270 16 C C 1.443 176.410 174.990 -0.038 0.000 1.257 16 C CA -0.107 58.876 59.018 -0.057 0.000 1.699 16 C CB -1.775 25.925 27.740 -0.065 0.000 1.904 16 C HN 0.634 nan 8.230 nan 0.000 0.603 17 S N 1.639 117.319 115.700 -0.033 0.000 2.572 17 S HA 0.183 4.652 4.470 -0.000 0.000 0.279 17 S C 0.319 174.908 174.600 -0.018 0.000 1.341 17 S CA 0.100 58.287 58.200 -0.021 0.000 1.043 17 S CB 0.018 63.207 63.200 -0.019 0.000 0.887 17 S HN 0.567 nan 8.310 nan 0.000 0.516 18 N N 0.215 118.910 118.700 -0.009 0.000 2.727 18 N HA -0.209 4.530 4.740 -0.000 0.000 0.251 18 N C -0.366 175.131 175.510 -0.021 0.000 1.040 18 N CA 1.043 54.086 53.050 -0.011 0.000 0.712 18 N CB -1.481 36.996 38.487 -0.017 0.000 0.912 18 N HN 1.170 nan 8.380 nan 0.000 0.545 19 S N -2.079 113.614 115.700 -0.012 0.000 2.790 19 S HA 0.832 5.302 4.470 -0.000 0.000 0.292 19 S C 1.126 175.729 174.600 0.005 0.000 1.197 19 S CA -0.329 57.859 58.200 -0.021 0.000 0.851 19 S CB 0.801 63.985 63.200 -0.026 0.000 1.217 19 S HN 0.509 nan 8.310 nan 0.000 0.526 20 A N 0.474 123.293 122.820 -0.002 0.000 2.019 20 A HA 0.107 4.427 4.320 -0.000 0.000 0.219 20 A C 1.983 179.595 177.584 0.047 0.000 1.164 20 A CA 1.783 53.842 52.037 0.036 0.000 0.644 20 A CB -1.288 17.716 19.000 0.007 0.000 0.805 20 A HN 0.874 nan 8.150 nan 0.000 0.449 21 V N 0.856 120.776 119.914 0.010 0.000 2.295 21 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 21 V C 2.985 179.080 176.094 0.003 0.000 1.049 21 V CA 2.423 64.720 62.300 -0.006 0.000 1.024 21 V CB -0.988 30.818 31.823 -0.028 0.000 0.648 21 V HN 0.801 nan 8.190 nan 0.000 0.447 22 S N -0.506 115.203 115.700 0.015 0.000 2.406 22 S HA -0.234 4.236 4.470 -0.000 0.000 0.228 22 S C 1.953 176.577 174.600 0.040 0.000 1.020 22 S CA 1.421 59.631 58.200 0.017 0.000 0.965 22 S CB -0.664 62.545 63.200 0.016 0.000 0.798 22 S HN 0.716 nan 8.310 nan 0.000 0.488 23 H N 1.559 120.605 119.070 -0.040 0.000 2.421 23 H HA 0.210 4.765 4.556 -0.000 0.000 0.298 23 H C 1.464 176.760 175.328 -0.053 0.000 1.087 23 H CA 1.492 57.514 56.048 -0.044 0.000 1.330 23 H CB -0.349 29.387 29.762 -0.043 0.000 1.388 23 H HN 0.380 nan 8.280 nan 0.000 0.526 24 L N -0.848 120.333 121.223 -0.069 0.000 2.612 24 L HA 0.182 4.522 4.340 -0.000 0.000 0.230 24 L C 1.484 178.292 176.870 -0.104 0.000 1.140 24 L CA 0.460 55.225 54.840 -0.124 0.000 0.896 24 L CB 0.094 42.117 42.059 -0.060 0.000 1.065 24 L HN 0.590 nan 8.230 nan 0.000 0.447 25 G N 0.960 109.709 108.800 -0.084 0.000 2.153 25 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.252 25 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.252 25 G C 0.309 175.187 174.900 -0.036 0.000 0.994 25 G CA -0.077 44.987 45.100 -0.061 0.000 0.698 25 G HN 0.331 nan 8.290 nan 0.000 0.521 26 I N 0.543 121.095 120.570 -0.030 0.000 2.588 26 I HA 0.354 4.524 4.170 -0.000 0.000 0.283 26 I C 0.608 176.715 176.117 -0.016 0.000 1.119 26 I CA 0.240 61.528 61.300 -0.020 0.000 1.419 26 I CB 1.174 39.161 38.000 -0.021 0.000 1.394 26 I HN 0.250 nan 8.210 nan 0.000 0.562 27 E N 6.651 126.846 120.200 -0.007 0.000 2.246 27 E HA 0.309 4.659 4.350 -0.000 0.000 0.266 27 E C -1.068 175.535 176.600 0.005 0.000 0.880 27 E CA -0.873 55.525 56.400 -0.003 0.000 0.762 27 E CB 1.452 31.156 29.700 0.006 0.000 1.180 27 E HN 0.366 nan 8.360 nan 0.000 0.416 28 I N 4.785 125.349 120.570 -0.010 0.000 2.483 28 I HA -0.035 4.134 4.170 -0.000 0.000 0.291 28 I C 1.441 177.586 176.117 0.047 0.000 1.112 28 I CA 0.490 61.787 61.300 -0.006 0.000 1.350 28 I CB -0.288 37.670 38.000 -0.071 0.000 1.419 28 I HN 0.544 nan 8.210 nan 0.000 0.523 29 S N 4.567 120.319 115.700 0.088 0.000 2.404 29 S HA 0.415 4.885 4.470 -0.000 0.000 0.223 29 S C 0.812 175.517 174.600 0.174 0.000 1.040 29 S CA 0.336 58.605 58.200 0.116 0.000 0.957 29 S CB 0.424 63.689 63.200 0.108 0.000 0.826 29 S HN 0.748 nan 8.310 nan 0.000 0.491 30 A N 0.497 123.467 122.820 0.250 0.000 2.586 30 A HA 0.730 5.050 4.320 -0.000 0.000 0.290 30 A C -1.541 176.249 177.584 0.344 0.000 1.086 30 A CA -0.969 51.241 52.037 0.289 0.000 0.665 30 A CB 0.674 19.854 19.000 0.299 0.000 1.279 30 A HN 0.934 nan 8.150 nan 0.000 0.423 31 F N -1.868 117.966 119.950 -0.192 0.000 2.693 31 F HA 0.877 5.404 4.527 -0.000 0.000 0.309 31 F C 0.083 175.263 175.800 -1.033 0.000 1.129 31 F CA -0.272 57.374 58.000 -0.590 0.000 0.948 31 F CB 0.876 39.735 39.000 -0.234 0.000 1.315 31 F HN 1.139 nan 8.300 nan 0.000 0.447 32 G N 0.318 108.248 108.800 -1.449 0.000 3.262 32 G HA2 0.419 4.379 3.960 -0.000 0.000 0.229 32 G HA3 0.419 4.379 3.960 -0.000 0.000 0.229 32 G C -0.385 174.393 174.900 -0.204 0.000 1.280 32 G CA -0.622 43.833 45.100 -1.075 0.000 0.951 32 G HN 0.741 nan 8.290 nan 0.000 0.589 33 E N -0.342 119.796 120.200 -0.104 0.000 2.216 33 E HA 0.006 4.356 4.350 -0.000 0.000 0.192 33 E C 0.182 176.701 176.600 -0.134 0.000 0.988 33 E CA 1.327 57.735 56.400 0.014 0.000 0.834 33 E CB 0.226 29.930 29.700 0.008 0.000 0.772 33 E HN 0.563 nan 8.360 nan 0.000 0.479 34 D N -0.998 119.369 120.400 -0.056 0.000 2.692 34 D HA 0.050 4.690 4.640 -0.000 0.000 0.290 34 D C -0.321 176.137 176.300 0.263 0.000 1.455 34 D CA -0.565 53.392 54.000 -0.071 0.000 0.796 34 D CB -0.401 40.404 40.800 0.007 0.000 1.131 34 D HN 0.178 nan 8.370 nan 0.000 0.467 35 W N -0.236 121.301 121.300 0.394 0.000 3.059 35 W HA 0.680 5.339 4.660 -0.001 0.000 0.329 35 W C -2.330 174.594 176.519 0.674 0.000 1.246 35 W CA -1.347 56.295 57.345 0.495 0.000 1.190 35 W CB 0.433 30.070 29.460 0.294 0.000 1.423 35 W HN -0.104 nan 8.180 nan 0.000 0.571 36 I N 1.154 122.229 120.570 0.843 0.000 2.752 36 I HA 0.391 4.560 4.170 -0.000 0.000 0.295 36 I C -1.091 175.341 176.117 0.526 0.000 1.219 36 I CA -0.424 61.196 61.300 0.534 0.000 1.030 36 I CB 2.631 40.734 38.000 0.172 0.000 1.259 36 I HN 0.581 nan 8.210 nan 0.000 0.423 37 E N 4.862 125.338 120.200 0.459 0.000 2.299 37 E HA 0.834 5.184 4.350 -0.000 0.000 0.265 37 E C -1.358 175.345 176.600 0.172 0.000 0.911 37 E CA -1.132 55.456 56.400 0.313 0.000 0.789 37 E CB 2.385 32.291 29.700 0.343 0.000 1.246 37 E HN 0.616 nan 8.360 nan 0.000 0.427 38 A N 0.918 123.806 122.820 0.112 0.000 2.486 38 A HA 0.651 4.971 4.320 -0.000 0.000 0.300 38 A C -0.400 177.217 177.584 0.054 0.000 1.048 38 A CA -0.678 51.395 52.037 0.061 0.000 0.696 38 A CB 1.504 20.516 19.000 0.021 0.000 1.278 38 A HN 0.587 nan 8.150 nan 0.000 0.405 42 V N 1.664 121.579 119.914 0.002 0.000 2.204 42 V HA 0.356 4.475 4.120 -0.000 0.000 0.264 42 V C -0.064 176.043 176.094 0.021 0.000 1.106 42 V CA -0.039 62.267 62.300 0.010 0.000 0.947 42 V CB 0.037 31.871 31.823 0.018 0.000 1.164 42 V HN 0.805 nan 8.190 nan 0.000 0.461 43 D N -0.293 120.113 120.400 0.010 0.000 2.727 43 D HA 0.256 4.896 4.640 -0.000 0.000 0.264 43 D C 1.292 177.622 176.300 0.050 0.000 1.101 43 D CA -0.626 53.407 54.000 0.054 0.000 1.122 43 D CB 0.425 41.258 40.800 0.055 0.000 1.390 43 D HN 0.252 nan 8.370 nan 0.000 0.606 44 H N -0.464 118.604 119.070 -0.003 0.000 2.541 44 H HA 0.035 4.591 4.556 -0.000 0.000 0.289 44 H C 1.019 176.341 175.328 -0.010 0.000 1.054 44 H CA 0.933 56.982 56.048 0.002 0.000 1.250 44 H CB -0.190 29.572 29.762 0.000 0.000 1.369 44 H HN 0.314 nan 8.280 nan 0.000 0.578 45 R N 0.812 121.046 120.500 -0.444 0.000 2.153 45 R HA 0.021 4.360 4.340 -0.000 0.000 0.218 45 R C 0.878 177.070 176.300 -0.181 0.000 1.072 45 R CA 1.258 57.141 56.100 -0.362 0.000 0.990 45 R CB 0.243 30.300 30.300 -0.405 0.000 0.889 45 R HN 0.539 nan 8.270 nan 0.000 0.452 49 P HA 0.012 nan 4.420 nan 0.000 0.234 49 P C -0.045 177.392 177.300 0.229 0.000 1.162 49 P CA 0.912 64.136 63.100 0.206 0.000 0.759 49 P CB 0.048 31.874 31.700 0.209 0.000 0.813 50 F N -1.603 118.346 119.950 -0.002 0.000 2.695 50 F HA 0.362 4.889 4.527 -0.000 0.000 0.303 50 F C 1.806 177.604 175.800 -0.004 0.000 1.091 50 F CA 0.363 58.358 58.000 -0.008 0.000 1.300 50 F CB -0.208 38.779 39.000 -0.023 0.000 1.071 50 F HN -0.007 nan 8.300 nan 0.000 0.578 51 G N 0.551 109.439 108.800 0.146 0.000 2.175 51 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.244 51 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.244 51 G C -0.007 174.940 174.900 0.079 0.000 0.982 51 G CA 0.127 45.279 45.100 0.087 0.000 0.641 51 G HN 0.453 nan 8.290 nan 0.000 0.527 52 V N -1.936 118.028 119.914 0.083 0.000 2.919 52 V HA 0.881 5.001 4.120 -0.000 0.000 0.316 52 V C 0.814 176.925 176.094 0.029 0.000 1.077 52 V CA -1.416 60.910 62.300 0.043 0.000 0.977 52 V CB 1.859 33.695 31.823 0.021 0.000 1.039 52 V HN 1.011 nan 8.190 nan 0.000 0.441 53 L N 3.111 124.343 121.223 0.016 0.000 2.640 53 L HA 0.140 4.479 4.340 -0.000 0.000 0.280 53 L C 0.451 177.323 176.870 0.003 0.000 1.229 53 L CA 0.864 55.716 54.840 0.020 0.000 0.919 53 L CB -0.606 41.458 42.059 0.009 0.000 1.168 53 L HN 0.991 nan 8.230 nan 0.000 0.496 54 H N 4.513 123.549 119.070 -0.055 0.000 3.026 54 H HA 0.083 4.638 4.556 -0.000 0.000 0.289 54 H C 1.154 176.399 175.328 -0.139 0.000 1.022 54 H CA 0.743 56.743 56.048 -0.080 0.000 1.477 54 H CB 1.147 30.884 29.762 -0.041 0.000 1.510 54 H HN 0.879 nan 8.280 nan 0.000 0.535 55 G N 3.846 112.488 108.800 -0.263 0.000 2.469 55 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 55 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 55 G C 1.692 176.630 174.900 0.063 0.000 1.150 55 G CA 0.610 45.412 45.100 -0.497 0.000 0.763 55 G HN 0.707 nan 8.290 nan 0.000 0.561 56 G N 0.211 109.239 108.800 0.380 0.000 2.422 56 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.218 56 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.218 56 G C 1.732 176.725 174.900 0.156 0.000 1.146 56 G CA 1.147 46.440 45.100 0.321 0.000 0.769 56 G HN 0.344 nan 8.290 nan 0.000 0.547 57 V N 0.961 120.944 119.914 0.114 0.000 2.515 57 V HA -0.143 3.977 4.120 -0.000 0.000 0.250 57 V C 3.029 179.151 176.094 0.047 0.000 1.058 57 V CA 1.953 64.247 62.300 -0.011 0.000 1.064 57 V CB -0.263 31.522 31.823 -0.064 0.000 0.675 57 V HN 0.334 nan 8.190 nan 0.000 0.461 58 S N 0.120 115.877 115.700 0.095 0.000 2.368 58 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 58 S C 2.045 176.706 174.600 0.102 0.000 1.030 58 S CA 1.517 59.776 58.200 0.098 0.000 0.999 58 S CB -0.178 63.104 63.200 0.137 0.000 0.844 58 S HN 0.422 nan 8.310 nan 0.000 0.459 59 V N 2.074 122.069 119.914 0.134 0.000 2.407 59 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 59 V C 2.622 178.748 176.094 0.054 0.000 1.055 59 V CA 1.605 63.964 62.300 0.098 0.000 1.049 59 V CB -1.277 30.612 31.823 0.111 0.000 0.662 59 V HN 0.532 nan 8.190 nan 0.000 0.455 60 A N 0.064 122.908 122.820 0.040 0.000 1.908 60 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 60 A C 2.183 179.770 177.584 0.006 0.000 1.181 60 A CA 2.207 54.251 52.037 0.012 0.000 0.627 60 A CB -0.569 18.427 19.000 -0.007 0.000 0.818 60 A HN 0.471 nan 8.150 nan 0.000 0.445 61 L N -0.318 120.913 121.223 0.014 0.000 2.056 61 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 61 L C 2.655 179.532 176.870 0.011 0.000 1.078 61 L CA 2.207 57.052 54.840 0.010 0.000 0.749 61 L CB -0.868 41.203 42.059 0.020 0.000 0.901 61 L HN 0.336 nan 8.230 nan 0.000 0.433 62 A N -0.741 122.096 122.820 0.028 0.000 1.865 62 A HA -0.292 4.027 4.320 -0.000 0.000 0.217 62 A C 2.351 179.939 177.584 0.007 0.000 1.191 62 A CA 1.974 54.030 52.037 0.031 0.000 0.623 62 A CB -0.840 18.189 19.000 0.049 0.000 0.826 62 A HN 0.609 nan 8.150 nan 0.000 0.444 63 E N -1.094 119.108 120.200 0.002 0.000 2.150 63 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 63 E C 1.945 178.513 176.600 -0.053 0.000 0.985 63 E CA 1.387 57.776 56.400 -0.019 0.000 0.814 63 E CB -0.075 29.620 29.700 -0.007 0.000 0.752 63 E HN 0.615 nan 8.360 nan 0.000 0.466 64 T N 0.992 115.518 114.554 -0.047 0.000 2.643 64 T HA -0.166 4.184 4.350 -0.000 0.000 0.264 64 T C 1.795 176.432 174.700 -0.105 0.000 1.045 64 T CA 1.226 63.285 62.100 -0.069 0.000 1.155 64 T CB -0.225 68.613 68.868 -0.050 0.000 0.863 64 T HN 0.141 nan 8.240 nan 0.000 0.420 65 I N 1.354 121.873 120.570 -0.085 0.000 2.394 65 I HA 0.063 4.233 4.170 -0.000 0.000 0.251 65 I C 2.360 178.360 176.117 -0.194 0.000 1.136 65 I CA 0.942 62.178 61.300 -0.107 0.000 1.425 65 I CB -0.768 37.215 38.000 -0.029 0.000 1.079 65 I HN 0.260 nan 8.210 nan 0.000 0.425 66 G N -0.947 107.742 108.800 -0.185 0.000 2.402 66 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 66 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 66 G C 1.679 176.246 174.900 -0.555 0.000 1.162 66 G CA 0.827 45.720 45.100 -0.345 0.000 0.777 66 G HN 0.441 nan 8.290 nan 0.000 0.539 67 S N 0.369 115.882 115.700 -0.312 0.000 2.355 67 S HA -0.091 4.379 4.470 -0.000 0.000 0.222 67 S C 2.169 176.594 174.600 -0.292 0.000 1.031 67 S CA 1.082 59.126 58.200 -0.260 0.000 0.993 67 S CB -0.318 62.796 63.200 -0.144 0.000 0.859 67 S HN 0.251 nan 8.310 nan 0.000 0.453 68 L N 2.207 123.260 121.223 -0.283 0.000 2.012 68 L HA -0.060 4.279 4.340 -0.000 0.000 0.210 68 L C 2.354 179.007 176.870 -0.363 0.000 1.073 68 L CA 2.006 56.668 54.840 -0.296 0.000 0.748 68 L CB -1.127 40.758 42.059 -0.290 0.000 0.891 68 L HN 0.244 nan 8.230 nan 0.000 0.431 69 A N -0.482 122.061 122.820 -0.461 0.000 1.908 69 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 69 A C 2.360 179.722 177.584 -0.369 0.000 1.181 69 A CA 1.757 53.519 52.037 -0.459 0.000 0.627 69 A CB -1.668 16.831 19.000 -0.836 0.000 0.818 69 A HN 0.558 nan 8.150 nan 0.000 0.445 70 G N -0.001 108.422 108.800 -0.629 0.000 2.421 70 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 70 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 70 G C 1.985 176.934 174.900 0.081 0.000 1.171 70 G CA 1.929 46.990 45.100 -0.066 0.000 0.775 70 G HN 0.904 nan 8.290 nan 0.000 0.543 71 S N 0.630 116.304 115.700 -0.044 0.000 2.399 71 S HA 0.014 4.484 4.470 -0.000 0.000 0.231 71 S C 2.263 176.876 174.600 0.022 0.000 1.022 71 S CA 1.046 59.236 58.200 -0.017 0.000 0.983 71 S CB -0.367 62.783 63.200 -0.082 0.000 0.803 71 S HN 0.282 nan 8.310 nan 0.000 0.480 72 L N 0.316 121.546 121.223 0.013 0.000 2.376 72 L HA 0.070 4.410 4.340 -0.000 0.000 0.219 72 L C 1.733 178.834 176.870 0.386 0.000 1.133 72 L CA 0.287 55.184 54.840 0.095 0.000 0.816 72 L CB -0.493 41.460 42.059 -0.177 0.000 0.933 72 L HN 0.453 nan 8.230 nan 0.000 0.449 73 C N -0.121 119.411 119.300 0.386 0.000 2.697 73 C HA 0.283 4.743 4.460 -0.000 0.000 0.267 73 C C 0.995 176.114 174.990 0.214 0.000 1.278 73 C CA -0.541 58.686 59.018 0.349 0.000 1.708 73 C CB -1.020 26.955 27.740 0.391 0.000 1.860 73 C HN 0.190 nan 8.230 nan 0.000 0.589 74 L N 1.667 122.995 121.223 0.174 0.000 2.334 74 L HA 0.427 4.767 4.340 -0.000 0.000 0.276 74 L C -0.009 176.920 176.870 0.099 0.000 1.014 74 L CA -0.422 54.488 54.840 0.117 0.000 0.815 74 L CB 1.398 43.512 42.059 0.092 0.000 1.268 74 L HN 0.191 nan 8.230 nan 0.000 0.428 75 E N 1.495 121.742 120.200 0.078 0.000 2.392 75 E HA 0.149 4.499 4.350 -0.000 0.000 0.256 75 E C -0.662 175.968 176.600 0.050 0.000 1.145 75 E CA -0.699 55.741 56.400 0.066 0.000 0.929 75 E CB 0.289 30.021 29.700 0.053 0.000 0.998 75 E HN 0.206 nan 8.360 nan 0.000 0.442 76 E N 0.477 120.702 120.200 0.043 0.000 2.604 76 E HA 0.098 4.448 4.350 -0.000 0.000 0.267 76 E C 1.101 177.715 176.600 0.024 0.000 0.970 76 E CA 1.452 57.870 56.400 0.029 0.000 0.956 76 E CB 0.320 30.034 29.700 0.025 0.000 0.939 76 E HN 0.882 nan 8.360 nan 0.000 0.465 77 G N 2.647 111.457 108.800 0.017 0.000 2.258 77 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.233 77 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.233 77 G C 0.161 175.070 174.900 0.015 0.000 1.006 77 G CA 0.354 45.462 45.100 0.014 0.000 0.620 77 G HN 0.401 nan 8.290 nan 0.000 0.511 78 K N 0.442 120.854 120.400 0.022 0.000 2.259 78 K HA 0.712 5.032 4.320 -0.000 0.000 0.252 78 K C -0.324 176.289 176.600 0.023 0.000 0.936 78 K CA -0.104 56.198 56.287 0.025 0.000 0.810 78 K CB 2.333 34.854 32.500 0.035 0.000 1.143 78 K HN 0.139 nan 8.250 nan 0.000 0.427 79 T N -0.097 114.468 114.554 0.018 0.000 2.696 79 T HA 0.619 4.968 4.350 -0.000 0.000 0.291 79 T C -1.463 173.247 174.700 0.017 0.000 1.095 79 T CA -0.672 61.434 62.100 0.009 0.000 1.026 79 T CB 1.372 70.236 68.868 -0.007 0.000 1.390 79 T HN 0.378 nan 8.240 nan 0.000 0.513 80 V N -0.391 119.526 119.914 0.006 0.000 2.960 80 V HA 0.978 5.098 4.120 -0.000 0.000 0.315 80 V C -1.155 174.940 176.094 0.002 0.000 1.087 80 V CA -0.742 61.567 62.300 0.016 0.000 0.982 80 V CB 1.616 33.451 31.823 0.021 0.000 1.039 80 V HN 0.666 nan 8.190 nan 0.000 0.437 81 V N 1.586 121.508 119.914 0.013 0.000 2.638 81 V HA 0.726 4.846 4.120 -0.000 0.000 0.306 81 V C 0.827 176.930 176.094 0.014 0.000 1.052 81 V CA 0.030 62.335 62.300 0.007 0.000 0.885 81 V CB 1.679 33.508 31.823 0.010 0.000 0.999 81 V HN 1.331 nan 8.190 nan 0.000 0.424 82 G N 2.776 111.579 108.800 0.006 0.000 2.334 82 G HA2 0.368 4.327 3.960 -0.000 0.000 0.261 82 G HA3 0.368 4.327 3.960 -0.000 0.000 0.261 82 G C 0.363 175.275 174.900 0.019 0.000 1.257 82 G CA -0.030 45.078 45.100 0.013 0.000 0.935 82 G HN 0.561 nan 8.290 nan 0.000 0.480 83 L N 1.497 122.738 121.223 0.030 0.000 2.262 83 L HA 0.314 4.654 4.340 -0.000 0.000 0.197 83 L C 0.881 177.766 176.870 0.025 0.000 1.073 83 L CA 1.617 56.473 54.840 0.027 0.000 0.800 83 L CB -0.179 41.900 42.059 0.033 0.000 0.987 83 L HN 0.845 nan 8.230 nan 0.000 0.470 84 D N -2.538 117.880 120.400 0.031 0.000 2.653 84 D HA 0.482 5.122 4.640 -0.000 0.000 0.258 84 D C -0.920 175.401 176.300 0.034 0.000 1.252 84 D CA -0.409 53.607 54.000 0.028 0.000 0.777 84 D CB 1.774 42.589 40.800 0.024 0.000 1.339 84 D HN -0.034 nan 8.370 nan 0.000 0.422 85 I N 0.168 120.755 120.570 0.028 0.000 2.842 85 I HA 0.586 4.755 4.170 -0.000 0.000 0.297 85 I C -2.162 173.966 176.117 0.018 0.000 1.380 85 I CA -0.589 60.729 61.300 0.031 0.000 1.018 85 I CB 1.964 39.984 38.000 0.032 0.000 1.311 85 I HN 0.788 nan 8.210 nan 0.000 0.439 86 N N 5.424 124.131 118.700 0.012 0.000 2.525 86 N HA 0.941 5.680 4.740 -0.000 0.000 0.270 86 N C -1.606 173.886 175.510 -0.030 0.000 1.321 86 N CA -0.504 52.540 53.050 -0.011 0.000 0.797 86 N CB 2.324 40.804 38.487 -0.012 0.000 1.529 86 N HN 0.826 nan 8.380 nan 0.000 0.491 87 A N 0.356 123.126 122.820 -0.084 0.000 2.599 87 A HA 0.649 4.969 4.320 -0.000 0.000 0.294 87 A C -1.875 175.551 177.584 -0.263 0.000 1.055 87 A CA -0.837 51.118 52.037 -0.137 0.000 0.683 87 A CB 0.931 19.857 19.000 -0.124 0.000 1.278 87 A HN 0.731 nan 8.150 nan 0.000 0.412 88 N N 0.441 119.006 118.700 -0.224 0.000 2.372 88 N HA 0.559 5.299 4.740 -0.000 0.000 0.291 88 N C -1.301 174.080 175.510 -0.215 0.000 1.024 88 N CA -0.322 52.593 53.050 -0.226 0.000 0.873 88 N CB 1.063 39.496 38.487 -0.091 0.000 1.206 88 N HN 0.701 nan 8.380 nan 0.000 0.486 89 H N 1.888 120.959 119.070 0.001 0.000 2.705 89 H HA 0.225 4.781 4.556 -0.000 0.000 0.291 89 H C 0.741 176.067 175.328 -0.005 0.000 1.085 89 H CA -0.423 55.624 56.048 -0.002 0.000 1.357 89 H CB 1.183 30.939 29.762 -0.011 0.000 1.419 89 H HN 0.419 nan 8.280 nan 0.000 0.462 90 L N 2.981 124.266 121.223 0.104 0.000 2.249 90 L HA 0.189 4.529 4.340 -0.000 0.000 0.207 90 L C 0.805 177.702 176.870 0.045 0.000 1.090 90 L CA 0.537 55.409 54.840 0.054 0.000 0.802 90 L CB 0.021 42.101 42.059 0.036 0.000 0.947 90 L HN 0.560 nan 8.230 nan 0.000 0.453 91 R N -0.374 120.154 120.500 0.047 0.000 2.664 91 R HA 0.417 4.757 4.340 -0.000 0.000 0.266 91 R C -3.082 173.229 176.300 0.018 0.000 1.046 91 R CA -1.421 54.695 56.100 0.027 0.000 0.885 91 R CB 0.443 30.756 30.300 0.021 0.000 1.254 91 R HN -0.305 nan 8.270 nan 0.000 0.465 92 P HA 0.140 nan 4.420 nan 0.000 0.271 92 P C -0.650 176.654 177.300 0.007 0.000 1.218 92 P CA -0.432 62.667 63.100 -0.001 0.000 0.780 92 P CB 1.246 32.947 31.700 0.001 0.000 0.901 93 V N 5.094 125.011 119.914 0.006 0.000 2.376 93 V HA 0.248 4.368 4.120 -0.000 0.000 0.287 93 V C 1.461 177.565 176.094 0.017 0.000 1.015 93 V CA -0.550 61.758 62.300 0.013 0.000 0.834 93 V CB 1.420 33.251 31.823 0.015 0.000 1.001 93 V HN 0.521 nan 8.190 nan 0.000 0.428 94 R N 2.207 122.718 120.500 0.019 0.000 2.140 94 R HA 0.186 4.526 4.340 -0.000 0.000 0.213 94 R C 0.863 177.177 176.300 0.024 0.000 1.059 94 R CA 0.951 57.065 56.100 0.023 0.000 1.000 94 R CB 0.342 30.654 30.300 0.021 0.000 0.910 94 R HN 0.794 nan 8.270 nan 0.000 0.455 95 S N -2.197 113.515 115.700 0.021 0.000 2.757 95 S HA 0.627 5.097 4.470 -0.000 0.000 0.285 95 S C 0.319 174.930 174.600 0.018 0.000 1.196 95 S CA -0.212 58.001 58.200 0.021 0.000 0.856 95 S CB 1.562 64.773 63.200 0.019 0.000 1.212 95 S HN 0.418 nan 8.310 nan 0.000 0.516 96 G N 0.968 109.778 108.800 0.017 0.000 2.601 96 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.252 96 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.252 96 G C -0.669 174.240 174.900 0.014 0.000 1.294 96 G CA 0.300 45.409 45.100 0.015 0.000 0.912 96 G HN 1.524 nan 8.290 nan 0.000 0.574 97 K N -1.389 119.020 120.400 0.014 0.000 2.395 97 K HA 0.809 5.128 4.320 -0.000 0.000 0.247 97 K C -0.127 176.483 176.600 0.017 0.000 0.973 97 K CA -0.620 55.675 56.287 0.014 0.000 0.828 97 K CB 2.576 35.084 32.500 0.013 0.000 1.272 97 K HN 1.488 nan 8.250 nan 0.000 0.439 98 V N -1.647 118.278 119.914 0.019 0.000 2.732 98 V HA 0.615 4.734 4.120 -0.000 0.000 0.310 98 V C -0.711 175.400 176.094 0.027 0.000 1.053 98 V CA -0.510 61.804 62.300 0.023 0.000 0.957 98 V CB 1.564 33.403 31.823 0.026 0.000 1.018 98 V HN 0.855 nan 8.190 nan 0.000 0.452 99 T N 3.083 117.655 114.554 0.030 0.000 2.809 99 T HA 0.764 5.113 4.350 -0.000 0.000 0.284 99 T C -0.133 174.592 174.700 0.043 0.000 0.992 99 T CA 0.015 62.138 62.100 0.038 0.000 0.957 99 T CB 1.342 70.230 68.868 0.034 0.000 0.942 99 T HN 1.315 nan 8.240 nan 0.000 0.439 100 A N 3.564 126.418 122.820 0.057 0.000 2.271 100 A HA 0.720 5.039 4.320 -0.000 0.000 0.317 100 A C 0.049 177.691 177.584 0.098 0.000 1.245 100 A CA -0.782 51.295 52.037 0.066 0.000 0.857 100 A CB 0.594 19.629 19.000 0.059 0.000 1.175 100 A HN 0.788 nan 8.150 nan 0.000 0.512 101 R N 2.732 123.291 120.500 0.099 0.000 2.295 101 R HA 0.623 4.963 4.340 -0.000 0.000 0.324 101 R C -0.467 175.956 176.300 0.206 0.000 0.968 101 R CA -0.254 55.940 56.100 0.157 0.000 0.837 101 R CB 1.148 31.477 30.300 0.048 0.000 1.133 101 R HN 0.785 nan 8.270 nan 0.000 0.450 102 A N 3.198 126.196 122.820 0.297 0.000 2.290 102 A HA 0.506 4.826 4.320 -0.000 0.000 0.310 102 A C -0.515 177.412 177.584 0.572 0.000 1.202 102 A CA -0.487 51.772 52.037 0.369 0.000 0.837 102 A CB 1.075 20.210 19.000 0.225 0.000 1.139 102 A HN 0.812 nan 8.150 nan 0.000 0.509 103 T N 0.916 115.804 114.554 0.556 0.000 2.912 103 T HA 0.761 5.111 4.350 -0.000 0.000 0.299 103 T C -3.174 171.612 174.700 0.144 0.000 1.052 103 T CA -1.934 60.413 62.100 0.411 0.000 0.996 103 T CB 2.092 71.092 68.868 0.219 0.000 1.070 103 T HN 0.425 nan 8.240 nan 0.000 0.465 104 P HA 0.404 nan 4.420 nan 0.000 0.275 104 P C 0.106 177.144 177.300 -0.437 0.000 1.228 104 P CA -0.584 61.955 63.100 -0.934 0.000 0.786 104 P CB 1.472 32.504 31.700 -1.113 0.000 0.927 105 I N 0.545 120.865 120.570 -0.417 0.000 3.300 105 I HA 0.176 4.345 4.170 -0.000 0.000 0.279 105 I C 0.992 176.978 176.117 -0.218 0.000 1.172 105 I CA 0.597 61.766 61.300 -0.218 0.000 1.431 105 I CB 0.248 38.169 38.000 -0.132 0.000 1.240 105 I HN 0.428 nan 8.210 nan 0.000 0.453 106 N N 1.002 119.536 118.700 -0.275 0.000 2.554 106 N HA 0.301 5.041 4.740 -0.000 0.000 0.271 106 N C -1.804 173.575 175.510 -0.218 0.000 1.081 106 N CA -0.308 52.621 53.050 -0.201 0.000 0.994 106 N CB 1.949 40.366 38.487 -0.117 0.000 1.641 106 N HN -0.033 nan 8.380 nan 0.000 0.511 107 L N 2.723 123.839 121.223 -0.178 0.000 2.318 107 L HA 0.583 4.923 4.340 -0.000 0.000 0.277 107 L C 0.999 177.839 176.870 -0.049 0.000 1.008 107 L CA -0.687 54.085 54.840 -0.113 0.000 0.846 107 L CB 1.547 43.535 42.059 -0.117 0.000 1.220 107 L HN 0.531 nan 8.230 nan 0.000 0.423 108 G N 1.584 110.373 108.800 -0.019 0.000 2.601 108 G HA2 0.438 4.398 3.960 -0.000 0.000 0.317 108 G HA3 0.438 4.398 3.960 -0.000 0.000 0.317 108 G C 0.491 175.399 174.900 0.014 0.000 1.246 108 G CA -0.571 44.526 45.100 -0.006 0.000 1.012 108 G HN 0.609 nan 8.290 nan 0.000 0.494 109 R N -0.574 119.934 120.500 0.013 0.000 2.189 109 R HA 0.025 4.365 4.340 -0.000 0.000 0.218 109 R C 1.222 177.537 176.300 0.026 0.000 1.074 109 R CA 0.912 57.024 56.100 0.020 0.000 0.991 109 R CB 0.164 30.473 30.300 0.014 0.000 0.883 109 R HN 0.406 nan 8.270 nan 0.000 0.457 110 N N -0.833 117.881 118.700 0.024 0.000 2.382 110 N HA 0.129 4.869 4.740 -0.000 0.000 0.200 110 N C -0.093 175.438 175.510 0.035 0.000 1.122 110 N CA 0.402 53.468 53.050 0.027 0.000 0.870 110 N CB 1.353 39.852 38.487 0.019 0.000 1.176 110 N HN -0.046 nan 8.380 nan 0.000 0.474 111 I N 1.496 122.087 120.570 0.034 0.000 2.647 111 I HA 0.336 4.506 4.170 -0.000 0.000 0.295 111 I C -0.515 175.632 176.117 0.049 0.000 1.078 111 I CA -0.379 60.947 61.300 0.044 0.000 1.048 111 I CB 2.250 40.268 38.000 0.029 0.000 1.239 111 I HN -0.154 nan 8.210 nan 0.000 0.421 112 Q N 3.575 123.429 119.800 0.090 0.000 2.375 112 Q HA 0.714 5.053 4.340 -0.000 0.000 0.271 112 Q C -1.340 174.728 176.000 0.113 0.000 1.074 112 Q CA -0.813 55.051 55.803 0.102 0.000 0.808 112 Q CB 3.582 32.489 28.738 0.282 0.000 1.327 112 Q HN 0.376 nan 8.270 nan 0.000 0.441 113 V N 1.927 121.822 119.914 -0.033 0.000 2.483 113 V HA 0.459 4.579 4.120 -0.000 0.000 0.297 113 V C -1.313 174.705 176.094 -0.126 0.000 1.027 113 V CA -0.731 61.572 62.300 0.005 0.000 0.855 113 V CB 0.907 32.712 31.823 -0.030 0.000 0.995 113 V HN 0.675 nan 8.190 nan 0.000 0.424 114 W N 2.333 123.651 121.300 0.029 0.000 2.689 114 W HA 0.643 5.303 4.660 0.000 0.000 0.340 114 W C 0.001 176.542 176.519 0.037 0.000 1.060 114 W CA -0.499 56.870 57.345 0.041 0.000 1.218 114 W CB 1.566 31.059 29.460 0.056 0.000 1.410 114 W HN 0.472 nan 8.180 nan 0.000 0.528 115 Q N 2.634 122.600 119.800 0.277 0.000 2.307 115 Q HA 0.616 4.956 4.340 -0.000 0.000 0.262 115 Q C -1.445 174.685 176.000 0.217 0.000 0.961 115 Q CA -0.567 55.343 55.803 0.179 0.000 0.882 115 Q CB 0.934 29.734 28.738 0.102 0.000 1.264 115 Q HN 0.517 nan 8.270 nan 0.000 0.446 116 I N 3.782 124.445 120.570 0.155 0.000 2.439 116 I HA 0.301 4.471 4.170 -0.000 0.000 0.285 116 I C -1.140 175.030 176.117 0.088 0.000 1.021 116 I CA -0.479 60.901 61.300 0.134 0.000 1.091 116 I CB 1.883 39.950 38.000 0.112 0.000 1.242 116 I HN 0.484 nan 8.210 nan 0.000 0.439 117 D N 7.107 127.553 120.400 0.078 0.000 2.308 117 D HA 0.559 5.199 4.640 -0.000 0.000 0.242 117 D C -0.316 176.011 176.300 0.045 0.000 1.059 117 D CA -0.108 53.922 54.000 0.050 0.000 0.830 117 D CB 2.183 43.002 40.800 0.032 0.000 1.161 117 D HN 0.272 nan 8.370 nan 0.000 0.494 118 I N 2.556 123.151 120.570 0.043 0.000 2.354 118 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 118 I C 0.476 176.611 176.117 0.031 0.000 0.989 118 I CA -0.843 60.482 61.300 0.042 0.000 1.188 118 I CB 1.263 39.295 38.000 0.054 0.000 1.342 118 I HN 0.154 nan 8.210 nan 0.000 0.457 119 R N 2.878 123.391 120.500 0.022 0.000 2.854 119 R HA 0.740 5.080 4.340 -0.000 0.000 0.271 119 R C -0.340 175.969 176.300 0.015 0.000 0.996 119 R CA -0.731 55.377 56.100 0.013 0.000 0.961 119 R CB 1.532 31.832 30.300 -0.001 0.000 1.182 119 R HN 0.615 nan 8.270 nan 0.000 0.479 120 T N -2.514 112.048 114.554 0.013 0.000 2.852 120 T HA 0.083 4.433 4.350 -0.000 0.000 0.281 120 T C 1.193 175.899 174.700 0.010 0.000 0.993 120 T CA -0.246 61.862 62.100 0.013 0.000 0.933 120 T CB 0.920 69.796 68.868 0.013 0.000 1.187 120 T HN 0.811 nan 8.240 nan 0.000 0.559 121 E N 0.002 120.208 120.200 0.011 0.000 2.204 121 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 121 E C 1.149 177.753 176.600 0.006 0.000 0.990 121 E CA 0.897 57.302 56.400 0.009 0.000 0.821 121 E CB -0.170 29.536 29.700 0.011 0.000 0.750 121 E HN 0.596 nan 8.360 nan 0.000 0.477 122 E N 0.874 121.077 120.200 0.006 0.000 2.403 122 E HA 0.018 4.368 4.350 -0.000 0.000 0.187 122 E C -0.392 176.208 176.600 -0.000 0.000 1.073 122 E CA -0.032 56.369 56.400 0.003 0.000 0.888 122 E CB -0.197 29.506 29.700 0.004 0.000 1.035 122 E HN 0.305 nan 8.360 nan 0.000 0.471 123 N N 0.994 119.693 118.700 -0.002 0.000 2.714 123 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 123 N C -0.750 174.757 175.510 -0.005 0.000 1.117 123 N CA 0.854 53.900 53.050 -0.008 0.000 0.719 123 N CB -1.016 37.463 38.487 -0.014 0.000 1.081 123 N HN 0.148 nan 8.380 nan 0.000 0.557 124 K N 0.392 120.792 120.400 0.001 0.000 2.227 124 K HA 0.319 4.638 4.320 -0.000 0.000 0.280 124 K C -0.194 176.410 176.600 0.007 0.000 1.041 124 K CA -0.948 55.342 56.287 0.003 0.000 0.905 124 K CB 1.203 33.706 32.500 0.006 0.000 1.068 124 K HN 0.008 nan 8.250 nan 0.000 0.470 125 L N 4.640 125.867 121.223 0.007 0.000 2.500 125 L HA -0.016 4.324 4.340 -0.000 0.000 0.272 125 L C 0.759 177.642 176.870 0.022 0.000 1.149 125 L CA 0.306 55.153 54.840 0.013 0.000 0.897 125 L CB 0.057 42.121 42.059 0.009 0.000 1.178 125 L HN 0.927 nan 8.230 nan 0.000 0.473 126 C N 1.859 121.178 119.300 0.032 0.000 3.188 126 C HA 0.505 4.965 4.460 -0.000 0.000 0.315 126 C C 0.641 175.674 174.990 0.072 0.000 1.285 126 C CA -0.671 58.374 59.018 0.046 0.000 1.729 126 C CB -0.948 26.818 27.740 0.042 0.000 2.257 126 C HN 0.808 nan 8.230 nan 0.000 0.645 127 C N 1.897 121.237 119.300 0.066 0.000 3.006 127 C HA 0.715 5.175 4.460 -0.000 0.000 0.359 127 C C -0.855 174.161 174.990 0.043 0.000 1.103 127 C CA -0.112 58.953 59.018 0.078 0.000 1.286 127 C CB 0.830 28.651 27.740 0.135 0.000 1.694 127 C HN 0.829 nan 8.230 nan 0.000 0.511 128 V N 3.157 123.081 119.914 0.017 0.000 2.604 128 V HA 0.971 5.091 4.120 -0.000 0.000 0.305 128 V C -0.300 175.795 176.094 0.002 0.000 1.043 128 V CA -0.134 62.174 62.300 0.014 0.000 0.888 128 V CB 1.464 33.291 31.823 0.006 0.000 0.995 128 V HN 1.080 nan 8.190 nan 0.000 0.429 129 S N 3.314 119.029 115.700 0.025 0.000 2.556 129 S HA 0.778 5.248 4.470 -0.000 0.000 0.271 129 S C -1.036 173.596 174.600 0.054 0.000 1.135 129 S CA -0.902 57.314 58.200 0.026 0.000 0.858 129 S CB 2.287 65.508 63.200 0.035 0.000 1.114 129 S HN 1.106 nan 8.310 nan 0.000 0.468 130 R N 2.151 122.682 120.500 0.052 0.000 2.561 130 R HA 0.707 5.047 4.340 -0.000 0.000 0.297 130 R C -1.952 174.400 176.300 0.086 0.000 0.969 130 R CA -0.726 55.420 56.100 0.077 0.000 0.879 130 R CB 1.441 31.772 30.300 0.051 0.000 1.178 130 R HN 0.581 nan 8.270 nan 0.000 0.445 131 L N 2.692 123.996 121.223 0.136 0.000 2.341 131 L HA 0.553 4.893 4.340 -0.000 0.000 0.278 131 L C -1.185 175.780 176.870 0.159 0.000 1.005 131 L CA 0.095 55.014 54.840 0.131 0.000 0.818 131 L CB 2.408 44.546 42.059 0.132 0.000 1.259 131 L HN 0.607 nan 8.230 nan 0.000 0.418 132 T N 6.223 120.844 114.554 0.111 0.000 2.758 132 T HA 0.645 4.995 4.350 -0.000 0.000 0.285 132 T C -0.344 174.418 174.700 0.104 0.000 0.981 132 T CA -0.286 61.877 62.100 0.106 0.000 0.965 132 T CB 0.671 69.578 68.868 0.065 0.000 0.927 132 T HN 0.453 nan 8.240 nan 0.000 0.448 133 L N 1.829 123.132 121.223 0.134 0.000 2.333 133 L HA 0.711 5.051 4.340 -0.000 0.000 0.269 133 L C 0.296 177.219 176.870 0.088 0.000 1.010 133 L CA -1.017 53.888 54.840 0.109 0.000 0.818 133 L CB 2.087 44.233 42.059 0.145 0.000 1.306 133 L HN 0.526 nan 8.230 nan 0.000 0.430 134 S N 0.812 116.549 115.700 0.062 0.000 2.475 134 S HA 0.595 5.064 4.470 -0.000 0.000 0.298 134 S C -0.625 174.006 174.600 0.050 0.000 1.119 134 S CA -0.555 57.674 58.200 0.049 0.000 1.085 134 S CB 1.366 64.586 63.200 0.034 0.000 1.028 134 S HN 0.288 nan 8.310 nan 0.000 0.489 135 V N 6.808 126.752 119.914 0.050 0.000 2.432 135 V HA 0.457 4.577 4.120 -0.000 0.000 0.275 135 V C 0.164 176.278 176.094 0.034 0.000 1.043 135 V CA -0.484 61.845 62.300 0.049 0.000 0.925 135 V CB 0.482 32.337 31.823 0.053 0.000 0.985 135 V HN 0.787 nan 8.190 nan 0.000 0.466 136 I N 2.178 122.765 120.570 0.029 0.000 2.545 136 I HA 0.580 4.750 4.170 -0.000 0.000 0.292 136 I C 0.055 176.183 176.117 0.019 0.000 1.040 136 I CA -0.793 60.519 61.300 0.020 0.000 1.068 136 I CB 2.150 40.159 38.000 0.015 0.000 1.251 136 I HN 0.714 nan 8.210 nan 0.000 0.424 137 N N 6.541 125.251 118.700 0.016 0.000 3.229 137 N HA 0.528 5.268 4.740 -0.000 0.000 0.275 137 N C -0.842 174.674 175.510 0.011 0.000 1.225 137 N CA -0.465 52.595 53.050 0.015 0.000 1.119 137 N CB 0.869 39.366 38.487 0.016 0.000 1.392 137 N HN 0.631 nan 8.380 nan 0.000 0.520 138 L N 0.000 121.228 121.223 0.009 0.000 2.949 138 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 138 L CA 0.000 54.843 54.840 0.005 0.000 0.813 138 L CB 0.000 42.061 42.059 0.004 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502