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 2qtq_1_B DATA FIRST_RESID 15 DATA SEQUENCE GARDLLLQTA SNIXREGDVV DISLSELSLR SGLNSALVKY YFGNKAGLLK DATA SEQUENCE ALLDRDXENI VKSVDALLAK DDXSPEAKLR RHISKCIDTY YDYPYLNRLL DATA SEQUENCE XRLVRDSDEA EAKRIADQYL LPLHRAYNRF IGEGVKAGVF RPINPQLFYF DATA SEQUENCE TVTGAADRFF SARLVLKHCF DQDTLTEQLR DSYREHTVDF IXAGILA 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 15 G C 0.000 174.881 174.900 -0.032 0.000 0.946 15 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 16 A N 0.737 123.539 122.820 -0.031 0.000 1.877 16 A HA 0.082 4.402 4.320 -0.000 0.000 0.216 16 A C 2.195 179.713 177.584 -0.110 0.000 1.186 16 A CA 2.343 54.379 52.037 -0.002 0.000 0.620 16 A CB -0.560 18.524 19.000 0.141 0.000 0.822 16 A HN 0.387 nan 8.150 nan 0.000 0.443 17 R N -0.352 119.889 120.500 -0.432 0.000 2.080 17 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 17 R C 1.573 177.825 176.300 -0.080 0.000 1.137 17 R CA 1.971 57.779 56.100 -0.487 0.000 0.943 17 R CB -0.428 29.354 30.300 -0.864 0.000 0.846 17 R HN 0.472 nan 8.270 nan 0.000 0.431 18 D N 0.665 121.015 120.400 -0.084 0.000 2.123 18 D HA -0.195 4.444 4.640 -0.000 0.000 0.196 18 D C 1.852 178.160 176.300 0.013 0.000 0.992 18 D CA 1.023 55.014 54.000 -0.015 0.000 0.833 18 D CB -0.256 40.533 40.800 -0.018 0.000 0.954 18 D HN 0.197 nan 8.370 nan 0.000 0.455 19 L N 0.564 121.795 121.223 0.014 0.000 2.093 19 L HA -0.071 4.268 4.340 -0.000 0.000 0.208 19 L C 2.165 179.063 176.870 0.047 0.000 1.085 19 L CA 1.232 56.091 54.840 0.031 0.000 0.755 19 L CB -0.478 41.601 42.059 0.033 0.000 0.904 19 L HN -0.004 nan 8.230 nan 0.000 0.435 20 L N -1.307 119.965 121.223 0.082 0.000 2.046 20 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 20 L C 2.484 179.367 176.870 0.021 0.000 1.077 20 L CA 1.280 56.185 54.840 0.109 0.000 0.747 20 L CB -0.528 41.699 42.059 0.280 0.000 0.896 20 L HN 0.299 nan 8.230 nan 0.000 0.432 21 L N -0.838 120.392 121.223 0.012 0.000 2.056 21 L HA -0.227 4.113 4.340 -0.000 0.000 0.207 21 L C 2.671 179.509 176.870 -0.052 0.000 1.078 21 L CA 1.040 55.834 54.840 -0.077 0.000 0.749 21 L CB -0.449 41.580 42.059 -0.050 0.000 0.901 21 L HN 0.278 nan 8.230 nan 0.000 0.433 22 Q N -0.060 119.738 119.800 -0.003 0.000 2.119 22 Q HA -0.155 4.185 4.340 -0.000 0.000 0.201 22 Q C 2.041 178.055 176.000 0.024 0.000 0.972 22 Q CA 2.285 58.104 55.803 0.027 0.000 0.847 22 Q CB -0.314 28.451 28.738 0.045 0.000 0.903 22 Q HN 0.369 nan 8.270 nan 0.000 0.433 23 T N 0.311 114.873 114.554 0.012 0.000 2.708 23 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 23 T C 1.746 176.434 174.700 -0.019 0.000 1.037 23 T CA 1.421 63.526 62.100 0.008 0.000 1.146 23 T CB -0.674 68.204 68.868 0.015 0.000 0.865 23 T HN 0.465 nan 8.240 nan 0.000 0.435 24 A N 1.261 124.046 122.820 -0.058 0.000 1.883 24 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 24 A C 2.582 180.079 177.584 -0.144 0.000 1.186 24 A CA 2.248 54.215 52.037 -0.117 0.000 0.624 24 A CB -1.280 17.609 19.000 -0.184 0.000 0.822 24 A HN 0.452 nan 8.150 nan 0.000 0.444 25 S N 0.010 115.645 115.700 -0.110 0.000 2.374 25 S HA -0.238 4.232 4.470 -0.000 0.000 0.227 25 S C 1.957 176.615 174.600 0.096 0.000 1.037 25 S CA 1.921 60.108 58.200 -0.022 0.000 1.024 25 S CB -0.607 62.672 63.200 0.132 0.000 0.861 25 S HN 0.653 nan 8.310 nan 0.000 0.456 26 N N 1.035 119.779 118.700 0.073 0.000 2.142 26 N HA 0.120 4.860 4.740 -0.000 0.000 0.186 26 N C 0.980 176.516 175.510 0.043 0.000 1.023 26 N CA 0.668 53.765 53.050 0.078 0.000 0.852 26 N CB -0.538 37.981 38.487 0.053 0.000 0.998 26 N HN 0.470 nan 8.380 nan 0.000 0.424 30 E N 0.383 120.615 120.200 0.054 0.000 2.427 30 E HA 0.079 4.429 4.350 -0.000 0.000 0.196 30 E C 1.193 177.798 176.600 0.008 0.000 1.028 30 E CA 1.144 57.550 56.400 0.009 0.000 0.864 30 E CB 0.596 30.298 29.700 0.004 0.000 0.813 30 E HN 0.537 nan 8.360 nan 0.000 0.514 31 G N 0.725 109.544 108.800 0.032 0.000 3.126 31 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.224 31 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.224 31 G C -0.041 174.898 174.900 0.066 0.000 1.142 31 G CA -0.197 44.926 45.100 0.037 0.000 0.759 31 G HN 0.025 nan 8.290 nan 0.000 0.550 32 D N -0.927 119.521 120.400 0.080 0.000 2.837 32 D HA -0.169 4.471 4.640 -0.000 0.000 0.230 32 D C -0.087 176.405 176.300 0.321 0.000 1.152 32 D CA 1.123 55.199 54.000 0.126 0.000 0.736 32 D CB -1.565 39.200 40.800 -0.059 0.000 1.084 32 D HN 0.421 nan 8.370 nan 0.000 0.429 33 V N -1.057 118.994 119.914 0.229 0.000 3.012 33 V HA 0.292 4.412 4.120 -0.000 0.000 0.307 33 V C 0.764 176.897 176.094 0.064 0.000 1.166 33 V CA -0.735 61.660 62.300 0.158 0.000 0.974 33 V CB 2.493 34.372 31.823 0.093 0.000 1.040 33 V HN -0.166 nan 8.190 nan 0.000 0.428 34 V N 2.834 122.758 119.914 0.017 0.000 2.488 34 V HA 0.001 4.120 4.120 -0.000 0.000 0.246 34 V C 1.269 177.321 176.094 -0.071 0.000 1.046 34 V CA 1.618 63.883 62.300 -0.058 0.000 1.053 34 V CB -0.328 31.463 31.823 -0.054 0.000 0.679 34 V HN 0.991 nan 8.190 nan 0.000 0.458 35 D N 1.382 121.761 120.400 -0.036 0.000 2.533 35 D HA 0.088 4.728 4.640 -0.000 0.000 0.236 35 D C -0.209 176.067 176.300 -0.041 0.000 1.137 35 D CA 0.382 54.362 54.000 -0.034 0.000 0.867 35 D CB 0.635 41.426 40.800 -0.014 0.000 1.170 35 D HN 0.505 nan 8.370 nan 0.000 0.474 36 I N -0.558 119.981 120.570 -0.052 0.000 3.042 36 I HA 0.377 4.547 4.170 -0.000 0.000 0.310 36 I C -0.487 175.612 176.117 -0.029 0.000 1.117 36 I CA -1.041 60.232 61.300 -0.044 0.000 1.003 36 I CB 2.031 39.990 38.000 -0.069 0.000 1.228 36 I HN 0.177 nan 8.210 nan 0.000 0.443 37 S N 2.501 118.190 115.700 -0.018 0.000 2.489 37 S HA 0.258 4.728 4.470 -0.000 0.000 0.277 37 S C 0.611 175.208 174.600 -0.005 0.000 1.230 37 S CA -0.640 57.556 58.200 -0.007 0.000 1.053 37 S CB 1.043 64.243 63.200 -0.001 0.000 0.955 37 S HN 0.705 nan 8.310 nan 0.000 0.488 38 L N 5.998 127.223 121.223 0.003 0.000 2.046 38 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 38 L C 2.482 179.363 176.870 0.019 0.000 1.077 38 L CA 2.635 57.484 54.840 0.014 0.000 0.747 38 L CB -1.099 40.974 42.059 0.023 0.000 0.896 38 L HN 0.893 nan 8.230 nan 0.000 0.432 39 S N -1.431 114.279 115.700 0.016 0.000 2.382 39 S HA -0.249 4.221 4.470 -0.000 0.000 0.228 39 S C 1.938 176.547 174.600 0.015 0.000 1.027 39 S CA 1.195 59.405 58.200 0.017 0.000 0.991 39 S CB -0.728 62.480 63.200 0.014 0.000 0.823 39 S HN 0.651 nan 8.310 nan 0.000 0.469 40 E N 0.803 121.009 120.200 0.010 0.000 2.077 40 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 40 E C 2.026 178.631 176.600 0.010 0.000 0.989 40 E CA 1.082 57.487 56.400 0.008 0.000 0.800 40 E CB -0.222 29.479 29.700 0.002 0.000 0.746 40 E HN 0.443 nan 8.360 nan 0.000 0.452 41 L N 0.595 121.823 121.223 0.008 0.000 2.042 41 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 41 L C 2.391 179.280 176.870 0.031 0.000 1.076 41 L CA 2.280 57.128 54.840 0.013 0.000 0.749 41 L CB -0.884 41.180 42.059 0.008 0.000 0.893 41 L HN 0.079 nan 8.230 nan 0.000 0.432 42 S N -1.241 114.480 115.700 0.035 0.000 2.368 42 S HA -0.157 4.313 4.470 -0.000 0.000 0.224 42 S C 2.042 176.662 174.600 0.033 0.000 1.029 42 S CA 1.396 59.621 58.200 0.042 0.000 0.988 42 S CB -0.451 62.773 63.200 0.041 0.000 0.838 42 S HN 0.399 nan 8.310 nan 0.000 0.462 43 L N 1.667 122.905 121.223 0.025 0.000 2.017 43 L HA 0.060 4.400 4.340 -0.000 0.000 0.208 43 L C 2.631 179.514 176.870 0.021 0.000 1.073 43 L CA 1.800 56.652 54.840 0.020 0.000 0.745 43 L CB -0.450 41.618 42.059 0.015 0.000 0.894 43 L HN 0.246 nan 8.230 nan 0.000 0.432 44 R N -1.446 119.066 120.500 0.020 0.000 2.193 44 R HA -0.028 4.312 4.340 -0.000 0.000 0.213 44 R C 2.252 178.567 176.300 0.024 0.000 1.055 44 R CA 1.063 57.175 56.100 0.019 0.000 0.995 44 R CB -0.175 30.133 30.300 0.015 0.000 0.893 44 R HN 0.552 nan 8.270 nan 0.000 0.459 45 S N -1.193 114.525 115.700 0.031 0.000 2.486 45 S HA 0.094 4.564 4.470 -0.000 0.000 0.220 45 S C 1.546 176.169 174.600 0.039 0.000 1.011 45 S CA 0.439 58.663 58.200 0.039 0.000 0.921 45 S CB 0.603 63.836 63.200 0.054 0.000 0.785 45 S HN 0.404 nan 8.310 nan 0.000 0.517 46 G N 0.995 109.817 108.800 0.036 0.000 2.155 46 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.257 46 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.257 46 G C -0.154 174.770 174.900 0.041 0.000 0.983 46 G CA 0.562 45.682 45.100 0.033 0.000 0.676 46 G HN 0.560 nan 8.290 nan 0.000 0.528 47 L N 0.228 121.483 121.223 0.053 0.000 2.334 47 L HA 0.429 4.769 4.340 -0.000 0.000 0.276 47 L C 0.690 177.597 176.870 0.063 0.000 1.014 47 L CA -1.136 53.744 54.840 0.067 0.000 0.815 47 L CB 1.440 43.557 42.059 0.098 0.000 1.268 47 L HN 0.158 nan 8.230 nan 0.000 0.428 48 N N 0.783 119.515 118.700 0.054 0.000 2.454 48 N HA -0.069 4.671 4.740 -0.000 0.000 0.254 48 N C 1.092 176.639 175.510 0.062 0.000 1.228 48 N CA 0.369 53.446 53.050 0.044 0.000 0.900 48 N CB 1.329 39.831 38.487 0.025 0.000 1.089 48 N HN 0.767 nan 8.380 nan 0.000 0.449 49 S N 2.735 118.468 115.700 0.055 0.000 2.442 49 S HA -0.155 4.315 4.470 -0.000 0.000 0.236 49 S C 1.911 176.555 174.600 0.073 0.000 1.007 49 S CA 0.925 59.166 58.200 0.069 0.000 0.965 49 S CB -0.283 62.948 63.200 0.052 0.000 0.773 49 S HN 0.645 nan 8.310 nan 0.000 0.504 50 A N 1.997 124.845 122.820 0.047 0.000 1.986 50 A HA 0.044 4.364 4.320 -0.000 0.000 0.220 50 A C 2.249 179.862 177.584 0.048 0.000 1.171 50 A CA 1.495 53.551 52.037 0.032 0.000 0.640 50 A CB -0.810 18.186 19.000 -0.006 0.000 0.811 50 A HN 0.576 nan 8.150 nan 0.000 0.451 51 L N -0.783 120.481 121.223 0.068 0.000 2.156 51 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 51 L C 2.468 179.455 176.870 0.196 0.000 1.095 51 L CA 0.695 55.596 54.840 0.103 0.000 0.770 51 L CB -0.379 41.785 42.059 0.175 0.000 0.914 51 L HN 0.254 nan 8.230 nan 0.000 0.439 52 V N -0.324 119.728 119.914 0.230 0.000 2.295 52 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 52 V C 2.559 178.816 176.094 0.272 0.000 1.049 52 V CA 1.508 64.014 62.300 0.344 0.000 1.024 52 V CB -0.540 31.442 31.823 0.266 0.000 0.648 52 V HN 0.379 nan 8.190 nan 0.000 0.447 53 K N -0.514 119.982 120.400 0.159 0.000 2.057 53 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 53 K C 2.086 178.720 176.600 0.055 0.000 1.049 53 K CA 1.706 58.058 56.287 0.108 0.000 0.931 53 K CB -0.774 31.774 32.500 0.079 0.000 0.714 53 K HN 0.589 nan 8.250 nan 0.000 0.440 54 Y N 0.697 120.922 120.300 -0.125 0.000 2.114 54 Y HA -0.278 4.271 4.550 -0.000 0.000 0.284 54 Y C 2.072 177.764 175.900 -0.347 0.000 1.143 54 Y CA 1.604 59.541 58.100 -0.270 0.000 1.135 54 Y CB -0.550 37.656 38.460 -0.424 0.000 0.980 54 Y HN 0.001 nan 8.280 nan 0.000 0.499 55 Y N -1.858 118.193 120.300 -0.415 0.000 2.337 55 Y HA -0.069 4.481 4.550 -0.000 0.000 0.293 55 Y C 1.408 176.778 175.900 -0.884 0.000 1.123 55 Y CA 1.393 58.986 58.100 -0.844 0.000 1.201 55 Y CB -0.350 37.425 38.460 -1.140 0.000 1.011 55 Y HN 0.135 nan 8.280 nan 0.000 0.545 56 F N -2.618 117.369 119.950 0.061 0.000 2.767 56 F HA 0.412 4.939 4.527 -0.000 0.000 0.323 56 F C 1.928 177.730 175.800 0.004 0.000 1.091 56 F CA 0.194 58.213 58.000 0.032 0.000 1.192 56 F CB 0.264 39.292 39.000 0.046 0.000 1.056 56 F HN -0.001 nan 8.300 nan 0.000 0.571 57 G N 1.390 110.257 108.800 0.110 0.000 3.163 57 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.227 57 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.227 57 G C 0.241 175.193 174.900 0.086 0.000 1.300 57 G CA 0.851 45.992 45.100 0.068 0.000 0.867 57 G HN 0.609 nan 8.290 nan 0.000 0.533 58 N N -1.563 117.203 118.700 0.109 0.000 3.106 58 N HA 0.411 5.151 4.740 -0.000 0.000 0.253 58 N C 0.380 175.928 175.510 0.063 0.000 1.506 58 N CA 0.078 53.174 53.050 0.076 0.000 0.876 58 N CB 0.611 39.126 38.487 0.046 0.000 1.452 58 N HN 0.296 nan 8.380 nan 0.000 0.542 59 K N -0.423 119.994 120.400 0.027 0.000 2.089 59 K HA -0.153 4.166 4.320 -0.000 0.000 0.210 59 K C 1.622 178.206 176.600 -0.025 0.000 1.048 59 K CA 2.229 58.509 56.287 -0.011 0.000 0.926 59 K CB -0.638 31.852 32.500 -0.016 0.000 0.714 59 K HN 0.576 nan 8.250 nan 0.000 0.448 60 A N 0.380 123.199 122.820 -0.002 0.000 1.933 60 A HA -0.070 4.249 4.320 -0.000 0.000 0.218 60 A C 2.344 179.932 177.584 0.006 0.000 1.175 60 A CA 1.878 53.914 52.037 -0.002 0.000 0.628 60 A CB -1.101 17.905 19.000 0.011 0.000 0.814 60 A HN 0.573 nan 8.150 nan 0.000 0.444 61 G N -0.356 108.467 108.800 0.039 0.000 2.408 61 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.217 61 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.217 61 G C 1.477 176.401 174.900 0.039 0.000 1.150 61 G CA 1.093 46.245 45.100 0.087 0.000 0.776 61 G HN 0.499 nan 8.290 nan 0.000 0.542 62 L N 0.582 121.747 121.223 -0.097 0.000 2.017 62 L HA 0.097 4.437 4.340 -0.000 0.000 0.208 62 L C 2.692 179.355 176.870 -0.344 0.000 1.073 62 L CA 1.391 55.930 54.840 -0.501 0.000 0.745 62 L CB -0.472 41.287 42.059 -0.499 0.000 0.894 62 L HN 0.182 nan 8.230 nan 0.000 0.432 63 L N -0.264 120.843 121.223 -0.193 0.000 2.042 63 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 63 L C 2.700 179.513 176.870 -0.095 0.000 1.076 63 L CA 2.036 56.789 54.840 -0.144 0.000 0.749 63 L CB -0.764 41.240 42.059 -0.092 0.000 0.893 63 L HN 0.383 nan 8.230 nan 0.000 0.432 64 K N 0.292 120.665 120.400 -0.045 0.000 2.057 64 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 64 K C 2.121 178.730 176.600 0.015 0.000 1.049 64 K CA 1.356 57.651 56.287 0.013 0.000 0.931 64 K CB -0.057 32.473 32.500 0.049 0.000 0.714 64 K HN 0.269 nan 8.250 nan 0.000 0.440 65 A N 1.049 123.866 122.820 -0.006 0.000 1.929 65 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 65 A C 1.995 179.546 177.584 -0.055 0.000 1.176 65 A CA 1.053 53.106 52.037 0.026 0.000 0.628 65 A CB -0.505 18.572 19.000 0.129 0.000 0.816 65 A HN 0.377 nan 8.150 nan 0.000 0.444 66 L N -0.646 120.490 121.223 -0.145 0.000 2.056 66 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 66 L C 2.212 179.007 176.870 -0.125 0.000 1.078 66 L CA 1.930 56.676 54.840 -0.157 0.000 0.749 66 L CB -0.696 41.236 42.059 -0.211 0.000 0.901 66 L HN 0.337 nan 8.230 nan 0.000 0.433 67 L N -0.150 121.009 121.223 -0.106 0.000 2.012 67 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 67 L C 2.165 178.889 176.870 -0.243 0.000 1.073 67 L CA 2.373 57.120 54.840 -0.154 0.000 0.748 67 L CB -1.005 40.974 42.059 -0.133 0.000 0.891 67 L HN 0.478 nan 8.230 nan 0.000 0.431 68 D N -1.117 119.214 120.400 -0.114 0.000 2.117 68 D HA -0.235 4.405 4.640 -0.000 0.000 0.197 68 D C 2.388 178.662 176.300 -0.044 0.000 0.987 68 D CA 1.224 55.211 54.000 -0.022 0.000 0.829 68 D CB -0.104 40.775 40.800 0.132 0.000 0.961 68 D HN 0.275 nan 8.370 nan 0.000 0.460 69 R N 0.238 120.702 120.500 -0.060 0.000 2.083 69 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 69 R C 0.103 176.333 176.300 -0.117 0.000 1.137 69 R CA 1.262 57.321 56.100 -0.069 0.000 0.951 69 R CB -0.179 30.070 30.300 -0.084 0.000 0.851 69 R HN 0.202 nan 8.270 nan 0.000 0.434 73 N N 2.074 120.781 118.700 0.011 0.000 2.043 73 N HA -0.145 4.595 4.740 -0.000 0.000 0.193 73 N C 1.814 177.312 175.510 -0.021 0.000 1.037 73 N CA 1.699 54.749 53.050 -0.001 0.000 0.851 73 N CB -0.061 38.427 38.487 0.002 0.000 1.027 73 N HN 0.234 nan 8.380 nan 0.000 0.422 74 I N 1.304 121.848 120.570 -0.043 0.000 2.142 74 I HA -0.150 4.020 4.170 -0.000 0.000 0.240 74 I C 2.456 178.604 176.117 0.053 0.000 1.078 74 I CA 0.828 62.104 61.300 -0.039 0.000 1.343 74 I CB -1.337 36.634 38.000 -0.049 0.000 1.046 74 I HN -0.111 nan 8.210 nan 0.000 0.405 75 V N 0.827 120.780 119.914 0.065 0.000 2.427 75 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 75 V C 2.467 178.595 176.094 0.056 0.000 1.051 75 V CA 1.458 63.806 62.300 0.080 0.000 1.048 75 V CB -0.814 31.079 31.823 0.116 0.000 0.666 75 V HN 0.372 nan 8.190 nan 0.000 0.456 76 K N 1.032 121.461 120.400 0.048 0.000 2.103 76 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 76 K C 2.383 179.010 176.600 0.045 0.000 1.048 76 K CA 1.711 58.020 56.287 0.038 0.000 0.930 76 K CB -0.329 32.189 32.500 0.030 0.000 0.716 76 K HN 0.655 nan 8.250 nan 0.000 0.444 77 S N 0.312 116.056 115.700 0.073 0.000 2.447 77 S HA -0.087 4.382 4.470 -0.000 0.000 0.233 77 S C 2.016 176.687 174.600 0.117 0.000 1.006 77 S CA 0.946 59.227 58.200 0.136 0.000 0.957 77 S CB -0.429 62.895 63.200 0.208 0.000 0.773 77 S HN 0.008 nan 8.310 nan 0.000 0.507 78 V N 3.171 123.111 119.914 0.043 0.000 2.343 78 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 78 V C 2.399 178.444 176.094 -0.082 0.000 1.051 78 V CA 2.159 64.402 62.300 -0.094 0.000 1.036 78 V CB -0.865 30.910 31.823 -0.081 0.000 0.654 78 V HN 0.489 nan 8.190 nan 0.000 0.451 79 D N 1.048 121.431 120.400 -0.028 0.000 2.104 79 D HA -0.165 4.474 4.640 -0.000 0.000 0.194 79 D C 2.253 178.542 176.300 -0.018 0.000 0.994 79 D CA 1.703 55.692 54.000 -0.019 0.000 0.830 79 D CB -0.612 40.187 40.800 -0.001 0.000 0.959 79 D HN 0.451 nan 8.370 nan 0.000 0.452 80 A N 1.027 123.844 122.820 -0.006 0.000 1.917 80 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 80 A C 2.210 179.779 177.584 -0.025 0.000 1.182 80 A CA 1.409 53.447 52.037 0.002 0.000 0.633 80 A CB -0.874 18.143 19.000 0.028 0.000 0.819 80 A HN 0.246 nan 8.150 nan 0.000 0.448 81 L N -0.614 120.553 121.223 -0.093 0.000 2.083 81 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 81 L C 2.011 178.793 176.870 -0.147 0.000 1.083 81 L CA 1.780 56.487 54.840 -0.222 0.000 0.752 81 L CB -0.261 41.502 42.059 -0.494 0.000 0.899 81 L HN 0.402 nan 8.230 nan 0.000 0.433 82 L N -0.589 120.588 121.223 -0.078 0.000 2.529 82 L HA 0.289 4.629 4.340 -0.000 0.000 0.223 82 L C 1.252 178.144 176.870 0.038 0.000 1.113 82 L CA -0.006 54.839 54.840 0.007 0.000 0.861 82 L CB -0.622 41.436 42.059 -0.002 0.000 1.012 82 L HN 0.200 nan 8.230 nan 0.000 0.461 83 A N 0.990 123.823 122.820 0.022 0.000 2.561 83 A HA 0.277 4.597 4.320 -0.000 0.000 0.234 83 A C 0.881 178.493 177.584 0.046 0.000 1.055 83 A CA 0.540 52.594 52.037 0.029 0.000 0.756 83 A CB -0.101 18.913 19.000 0.022 0.000 0.986 83 A HN 0.317 nan 8.150 nan 0.000 0.505 84 K N 2.053 122.476 120.400 0.038 0.000 2.751 84 K HA 0.319 4.639 4.320 -0.000 0.000 0.252 84 K C 0.072 176.691 176.600 0.032 0.000 1.277 84 K CA 0.353 56.663 56.287 0.038 0.000 1.226 84 K CB -0.595 31.921 32.500 0.027 0.000 1.658 84 K HN 0.842 nan 8.250 nan 0.000 0.303 85 D N -1.418 119.005 120.400 0.039 0.000 2.368 85 D HA 0.158 4.798 4.640 -0.000 0.000 0.218 85 D C -0.169 176.149 176.300 0.030 0.000 1.112 85 D CA -0.115 53.904 54.000 0.031 0.000 0.834 85 D CB -0.142 40.677 40.800 0.032 0.000 0.953 85 D HN 0.431 nan 8.370 nan 0.000 0.505 89 P HA -0.134 nan 4.420 nan 0.000 0.215 89 P C 1.488 178.984 177.300 0.327 0.000 1.157 89 P CA 1.764 64.947 63.100 0.137 0.000 0.874 89 P CB 0.061 31.582 31.700 -0.299 0.000 0.790 90 E N -0.322 119.980 120.200 0.169 0.000 2.058 90 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 90 E C 1.919 178.652 176.600 0.220 0.000 0.997 90 E CA 1.447 57.998 56.400 0.252 0.000 0.801 90 E CB -0.576 29.207 29.700 0.140 0.000 0.746 90 E HN 0.090 nan 8.360 nan 0.000 0.450 91 A N 1.129 124.041 122.820 0.153 0.000 1.873 91 A HA -0.186 4.134 4.320 -0.000 0.000 0.215 91 A C 2.067 179.733 177.584 0.136 0.000 1.186 91 A CA 1.710 53.818 52.037 0.119 0.000 0.616 91 A CB -0.401 18.648 19.000 0.082 0.000 0.823 91 A HN 0.180 nan 8.150 nan 0.000 0.442 92 K N -0.899 119.603 120.400 0.170 0.000 2.044 92 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 92 K C 1.920 178.599 176.600 0.131 0.000 1.049 92 K CA 1.596 57.972 56.287 0.149 0.000 0.927 92 K CB -0.389 32.227 32.500 0.193 0.000 0.713 92 K HN 0.395 nan 8.250 nan 0.000 0.443 93 L N 1.321 122.678 121.223 0.224 0.000 2.056 93 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 93 L C 2.353 179.331 176.870 0.179 0.000 1.078 93 L CA 1.545 56.495 54.840 0.184 0.000 0.749 93 L CB -0.359 41.912 42.059 0.353 0.000 0.901 93 L HN 0.037 nan 8.230 nan 0.000 0.433 94 R N -0.553 120.043 120.500 0.160 0.000 2.081 94 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 94 R C 2.562 178.910 176.300 0.080 0.000 1.131 94 R CA 1.669 57.834 56.100 0.108 0.000 0.960 94 R CB -0.305 30.051 30.300 0.092 0.000 0.856 94 R HN 0.366 nan 8.270 nan 0.000 0.436 95 R N -0.685 119.867 120.500 0.087 0.000 2.091 95 R HA -0.228 4.112 4.340 -0.000 0.000 0.238 95 R C 2.286 178.624 176.300 0.064 0.000 1.136 95 R CA 2.178 58.316 56.100 0.064 0.000 0.959 95 R CB -0.385 29.954 30.300 0.066 0.000 0.856 95 R HN 0.424 nan 8.270 nan 0.000 0.437 96 H N 0.126 119.201 119.070 0.010 0.000 2.363 96 H HA -0.014 4.542 4.556 -0.000 0.000 0.301 96 H C 1.838 177.179 175.328 0.022 0.000 1.074 96 H CA 1.859 57.911 56.048 0.006 0.000 1.354 96 H CB -0.007 29.751 29.762 -0.008 0.000 1.397 96 H HN 0.123 nan 8.280 nan 0.000 0.516 97 I N -0.002 120.511 120.570 -0.094 0.000 2.286 97 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 97 I C 2.517 178.568 176.117 -0.110 0.000 1.115 97 I CA 1.387 62.605 61.300 -0.136 0.000 1.392 97 I CB -1.281 36.720 38.000 0.001 0.000 1.065 97 I HN 0.371 nan 8.210 nan 0.000 0.418 98 S N 0.703 116.368 115.700 -0.059 0.000 2.368 98 S HA -0.229 4.241 4.470 -0.000 0.000 0.225 98 S C 2.052 176.606 174.600 -0.077 0.000 1.030 98 S CA 1.720 59.894 58.200 -0.043 0.000 0.999 98 S CB -0.030 63.158 63.200 -0.021 0.000 0.844 98 S HN 0.271 nan 8.310 nan 0.000 0.459 99 K N 0.882 121.218 120.400 -0.106 0.000 2.026 99 K HA -0.007 4.313 4.320 -0.000 0.000 0.208 99 K C 2.191 178.668 176.600 -0.205 0.000 1.048 99 K CA 1.906 58.117 56.287 -0.127 0.000 0.929 99 K CB -1.128 31.313 32.500 -0.098 0.000 0.713 99 K HN 0.492 nan 8.250 nan 0.000 0.439 100 C N 0.140 119.260 119.300 -0.299 0.000 2.413 100 C HA -0.088 4.371 4.460 -0.000 0.000 0.277 100 C C 2.500 177.294 174.990 -0.326 0.000 1.228 100 C CA 0.611 59.371 59.018 -0.429 0.000 1.731 100 C CB -0.910 26.617 27.740 -0.354 0.000 2.042 100 C HN 0.474 nan 8.230 nan 0.000 0.468 101 I N 1.406 121.950 120.570 -0.043 0.000 2.208 101 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 101 I C 2.028 178.247 176.117 0.169 0.000 1.097 101 I CA 1.738 63.166 61.300 0.213 0.000 1.363 101 I CB -0.747 37.379 38.000 0.209 0.000 1.051 101 I HN 0.315 nan 8.210 nan 0.000 0.413 102 D N -0.253 120.140 120.400 -0.011 0.000 2.123 102 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 102 D C 2.253 178.497 176.300 -0.093 0.000 0.992 102 D CA 1.760 55.724 54.000 -0.059 0.000 0.833 102 D CB -0.422 40.322 40.800 -0.094 0.000 0.954 102 D HN 0.301 nan 8.370 nan 0.000 0.455 103 T N 0.134 114.583 114.554 -0.175 0.000 2.737 103 T HA -0.151 4.199 4.350 -0.000 0.000 0.265 103 T C 1.733 176.335 174.700 -0.164 0.000 1.038 103 T CA 0.871 62.828 62.100 -0.237 0.000 1.144 103 T CB -0.410 68.279 68.868 -0.299 0.000 0.866 103 T HN 0.148 nan 8.240 nan 0.000 0.434 104 Y N -0.080 120.249 120.300 0.048 0.000 2.293 104 Y HA 0.011 4.561 4.550 -0.000 0.000 0.291 104 Y C 2.162 178.184 175.900 0.202 0.000 1.137 104 Y CA -0.273 57.891 58.100 0.106 0.000 1.202 104 Y CB -0.923 37.600 38.460 0.105 0.000 0.990 104 Y HN 0.297 nan 8.280 nan 0.000 0.537 105 Y N 1.088 121.496 120.300 0.181 0.000 2.200 105 Y HA -0.209 4.341 4.550 -0.000 0.000 0.290 105 Y C 1.879 177.652 175.900 -0.212 0.000 1.137 105 Y CA 1.728 59.721 58.100 -0.179 0.000 1.163 105 Y CB -0.254 37.915 38.460 -0.485 0.000 0.988 105 Y HN 0.028 nan 8.280 nan 0.000 0.518 106 D N -0.908 119.339 120.400 -0.255 0.000 2.144 106 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 106 D C -0.137 175.793 176.300 -0.618 0.000 0.978 106 D CA 1.479 55.146 54.000 -0.555 0.000 0.833 106 D CB -0.247 39.990 40.800 -0.938 0.000 0.961 106 D HN 0.350 nan 8.370 nan 0.000 0.470 107 Y N -0.327 119.855 120.300 -0.197 0.000 2.638 107 Y HA 0.276 4.826 4.550 -0.000 0.000 0.367 107 Y C -1.727 173.844 175.900 -0.547 0.000 1.001 107 Y CA -2.831 54.937 58.100 -0.555 0.000 1.133 107 Y CB 0.904 39.020 38.460 -0.572 0.000 1.199 107 Y HN -0.050 nan 8.280 nan 0.000 0.642 108 P HA -0.164 nan 4.420 nan 0.000 0.230 108 P C 0.715 178.085 177.300 0.117 0.000 1.158 108 P CA 1.153 64.280 63.100 0.046 0.000 0.769 108 P CB -0.094 31.670 31.700 0.106 0.000 0.807 109 Y N -2.190 118.244 120.300 0.224 0.000 2.529 109 Y HA 0.192 4.742 4.550 -0.000 0.000 0.290 109 Y C 1.916 177.828 175.900 0.020 0.000 1.177 109 Y CA -0.509 57.657 58.100 0.109 0.000 1.305 109 Y CB -1.512 37.013 38.460 0.108 0.000 1.047 109 Y HN -0.229 nan 8.280 nan 0.000 0.522 110 L N 1.566 122.714 121.223 -0.124 0.000 2.083 110 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 110 L C 1.896 178.775 176.870 0.016 0.000 1.083 110 L CA 1.778 56.617 54.840 -0.001 0.000 0.752 110 L CB -1.106 40.966 42.059 0.022 0.000 0.899 110 L HN 0.387 nan 8.230 nan 0.000 0.433 111 N N -0.682 117.976 118.700 -0.071 0.000 2.250 111 N HA -0.110 4.630 4.740 -0.000 0.000 0.181 111 N C 1.933 177.399 175.510 -0.073 0.000 1.017 111 N CA 1.017 54.011 53.050 -0.094 0.000 0.866 111 N CB 0.031 38.413 38.487 -0.176 0.000 0.985 111 N HN 0.261 nan 8.380 nan 0.000 0.429 112 R N -0.201 120.230 120.500 -0.116 0.000 2.091 112 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 112 R C 1.895 178.167 176.300 -0.047 0.000 1.136 112 R CA 1.097 57.117 56.100 -0.134 0.000 0.959 112 R CB -0.615 29.526 30.300 -0.266 0.000 0.856 112 R HN 0.226 nan 8.270 nan 0.000 0.437 113 L N 1.327 122.564 121.223 0.023 0.000 1.994 113 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 113 L C 1.080 177.962 176.870 0.020 0.000 1.071 113 L CA 1.389 56.251 54.840 0.036 0.000 0.745 113 L CB -0.658 41.472 42.059 0.117 0.000 0.892 113 L HN 0.058 nan 8.230 nan 0.000 0.431 117 L N 1.165 122.400 121.223 0.020 0.000 2.093 117 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 117 L C 1.968 178.864 176.870 0.043 0.000 1.085 117 L CA 1.497 56.357 54.840 0.034 0.000 0.755 117 L CB -0.378 41.710 42.059 0.049 0.000 0.904 117 L HN 0.066 nan 8.230 nan 0.000 0.435 118 V N 0.088 120.033 119.914 0.053 0.000 2.295 118 V HA -0.307 3.812 4.120 -0.000 0.000 0.246 118 V C 2.691 178.805 176.094 0.033 0.000 1.049 118 V CA 1.955 64.287 62.300 0.053 0.000 1.024 118 V CB -0.628 31.237 31.823 0.070 0.000 0.648 118 V HN 0.449 nan 8.190 nan 0.000 0.447 119 R N 0.033 120.547 120.500 0.023 0.000 2.081 119 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 119 R C 1.748 178.054 176.300 0.010 0.000 1.131 119 R CA 1.907 58.014 56.100 0.012 0.000 0.960 119 R CB -0.209 30.092 30.300 0.003 0.000 0.856 119 R HN 0.491 nan 8.270 nan 0.000 0.436 120 D N 0.285 120.692 120.400 0.011 0.000 2.355 120 D HA -0.027 4.613 4.640 -0.000 0.000 0.218 120 D C 0.273 176.581 176.300 0.012 0.000 1.004 120 D CA 0.472 54.478 54.000 0.009 0.000 0.880 120 D CB 0.181 40.986 40.800 0.007 0.000 0.911 120 D HN 0.237 nan 8.370 nan 0.000 0.528 121 S N 1.392 117.102 115.700 0.017 0.000 2.572 121 S HA 0.158 4.628 4.470 -0.000 0.000 0.279 121 S C 0.196 174.803 174.600 0.012 0.000 1.341 121 S CA -0.877 57.334 58.200 0.018 0.000 1.043 121 S CB 1.309 64.523 63.200 0.024 0.000 0.887 121 S HN 0.085 nan 8.310 nan 0.000 0.516 122 D N 0.383 120.789 120.400 0.010 0.000 2.433 122 D HA 0.137 4.777 4.640 -0.000 0.000 0.255 122 D C 0.984 177.286 176.300 0.004 0.000 1.226 122 D CA -0.622 53.382 54.000 0.006 0.000 1.015 122 D CB 0.119 40.922 40.800 0.005 0.000 1.091 122 D HN 0.714 nan 8.370 nan 0.000 0.527 123 E N -0.646 119.554 120.200 0.001 0.000 2.077 123 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 123 E C 1.925 178.522 176.600 -0.005 0.000 0.989 123 E CA 1.192 57.590 56.400 -0.002 0.000 0.800 123 E CB -0.276 29.422 29.700 -0.003 0.000 0.746 123 E HN 0.533 nan 8.360 nan 0.000 0.452 124 A N 0.805 123.622 122.820 -0.005 0.000 1.930 124 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 124 A C 2.019 179.597 177.584 -0.010 0.000 1.175 124 A CA 1.732 53.764 52.037 -0.009 0.000 0.627 124 A CB -0.447 18.549 19.000 -0.006 0.000 0.815 124 A HN 0.292 nan 8.150 nan 0.000 0.443 125 E N 0.139 120.338 120.200 -0.002 0.000 2.112 125 E HA 0.063 4.413 4.350 -0.000 0.000 0.190 125 E C 1.988 178.591 176.600 0.005 0.000 0.979 125 E CA 1.297 57.700 56.400 0.004 0.000 0.814 125 E CB -0.441 29.269 29.700 0.017 0.000 0.762 125 E HN 0.427 nan 8.360 nan 0.000 0.460 126 A N 1.224 124.048 122.820 0.006 0.000 1.883 126 A HA -0.256 4.063 4.320 -0.000 0.000 0.217 126 A C 2.198 179.776 177.584 -0.010 0.000 1.186 126 A CA 2.044 54.085 52.037 0.008 0.000 0.624 126 A CB -0.648 18.356 19.000 0.007 0.000 0.822 126 A HN 0.276 nan 8.150 nan 0.000 0.444 127 K N -0.545 119.843 120.400 -0.021 0.000 2.057 127 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 127 K C 2.365 178.927 176.600 -0.063 0.000 1.049 127 K CA 1.494 57.759 56.287 -0.037 0.000 0.931 127 K CB -0.221 32.260 32.500 -0.031 0.000 0.714 127 K HN 0.444 nan 8.250 nan 0.000 0.440 128 R N 0.746 121.205 120.500 -0.069 0.000 2.073 128 R HA -0.111 4.229 4.340 -0.000 0.000 0.234 128 R C 2.272 178.448 176.300 -0.207 0.000 1.134 128 R CA 1.718 57.746 56.100 -0.121 0.000 0.952 128 R CB -0.305 29.939 30.300 -0.093 0.000 0.850 128 R HN 0.254 nan 8.270 nan 0.000 0.433 129 I N 0.768 121.261 120.570 -0.128 0.000 2.226 129 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 129 I C 2.602 178.663 176.117 -0.093 0.000 1.100 129 I CA 1.335 62.576 61.300 -0.099 0.000 1.374 129 I CB -0.402 37.660 38.000 0.103 0.000 1.057 129 I HN 0.314 nan 8.210 nan 0.000 0.413 130 A N 0.548 123.331 122.820 -0.061 0.000 1.877 130 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 130 A C 1.961 179.491 177.584 -0.090 0.000 1.186 130 A CA 2.110 54.113 52.037 -0.056 0.000 0.620 130 A CB -0.598 18.371 19.000 -0.052 0.000 0.822 130 A HN 0.330 nan 8.150 nan 0.000 0.443 131 D N -0.582 119.749 120.400 -0.115 0.000 2.144 131 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 131 D C 2.250 178.461 176.300 -0.148 0.000 0.978 131 D CA 1.147 55.080 54.000 -0.112 0.000 0.833 131 D CB -0.194 40.545 40.800 -0.102 0.000 0.961 131 D HN 0.536 nan 8.370 nan 0.000 0.470 132 Q N -0.948 118.684 119.800 -0.280 0.000 2.165 132 Q HA -0.031 4.309 4.340 -0.000 0.000 0.197 132 Q C 1.349 177.222 176.000 -0.212 0.000 0.952 132 Q CA 0.831 56.399 55.803 -0.393 0.000 0.848 132 Q CB 0.140 28.319 28.738 -0.932 0.000 0.931 132 Q HN 0.426 nan 8.270 nan 0.000 0.470 133 Y N -0.793 119.521 120.300 0.022 0.000 2.535 133 Y HA 0.202 4.752 4.550 -0.000 0.000 0.264 133 Y C 1.861 177.804 175.900 0.071 0.000 1.087 133 Y CA -0.075 58.055 58.100 0.050 0.000 1.285 133 Y CB 0.195 38.694 38.460 0.065 0.000 1.200 133 Y HN -0.084 nan 8.280 nan 0.000 0.514 134 L N -1.266 120.037 121.223 0.134 0.000 2.379 134 L HA 0.074 4.414 4.340 -0.000 0.000 0.190 134 L C 1.964 178.758 176.870 -0.127 0.000 1.111 134 L CA 0.424 55.272 54.840 0.013 0.000 0.820 134 L CB -0.724 41.284 42.059 -0.084 0.000 1.046 134 L HN 0.041 nan 8.230 nan 0.000 0.485 135 L N 0.387 121.545 121.223 -0.109 0.000 2.083 135 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 135 L C -0.305 176.534 176.870 -0.051 0.000 1.083 135 L CA 1.416 56.205 54.840 -0.085 0.000 0.752 135 L CB -1.681 40.340 42.059 -0.064 0.000 0.899 135 L HN 0.195 nan 8.230 nan 0.000 0.433 136 P HA -0.184 nan 4.420 nan 0.000 0.215 136 P C 1.733 178.967 177.300 -0.109 0.000 1.153 136 P CA 1.280 64.350 63.100 -0.050 0.000 0.853 136 P CB 0.118 31.806 31.700 -0.019 0.000 0.788 137 L N -1.780 119.377 121.223 -0.110 0.000 2.005 137 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 137 L C 2.683 179.287 176.870 -0.442 0.000 1.072 137 L CA 1.746 56.400 54.840 -0.310 0.000 0.744 137 L CB -1.717 40.289 42.059 -0.089 0.000 0.895 137 L HN 0.118 nan 8.230 nan 0.000 0.433 138 H N 0.329 119.241 119.070 -0.264 0.000 2.319 138 H HA -0.186 4.370 4.556 -0.000 0.000 0.297 138 H C 2.418 177.702 175.328 -0.072 0.000 1.097 138 H CA 2.022 57.972 56.048 -0.164 0.000 1.285 138 H CB 0.225 29.804 29.762 -0.306 0.000 1.368 138 H HN 0.221 nan 8.280 nan 0.000 0.495 139 R N 0.005 120.432 120.500 -0.121 0.000 2.083 139 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 139 R C 2.638 178.872 176.300 -0.109 0.000 1.137 139 R CA 1.220 57.262 56.100 -0.098 0.000 0.951 139 R CB -0.368 29.911 30.300 -0.035 0.000 0.851 139 R HN 0.357 nan 8.270 nan 0.000 0.434 140 A N 0.468 123.203 122.820 -0.142 0.000 1.902 140 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 140 A C 1.838 179.457 177.584 0.058 0.000 1.181 140 A CA 1.204 53.185 52.037 -0.093 0.000 0.623 140 A CB -0.647 18.224 19.000 -0.215 0.000 0.818 140 A HN 0.275 nan 8.150 nan 0.000 0.443 141 Y N 0.160 120.440 120.300 -0.035 0.000 2.181 141 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 141 Y C 2.416 178.288 175.900 -0.047 0.000 1.146 141 Y CA 0.926 59.029 58.100 0.006 0.000 1.164 141 Y CB -1.160 37.359 38.460 0.098 0.000 0.982 141 Y HN 0.457 nan 8.280 nan 0.000 0.515 142 N N 0.692 119.373 118.700 -0.032 0.000 2.120 142 N HA -0.183 4.557 4.740 -0.000 0.000 0.188 142 N C 2.090 177.611 175.510 0.019 0.000 1.024 142 N CA 1.436 54.440 53.050 -0.078 0.000 0.852 142 N CB -0.250 38.119 38.487 -0.197 0.000 1.003 142 N HN 0.295 nan 8.380 nan 0.000 0.424 143 R N -1.279 119.250 120.500 0.049 0.000 2.073 143 R HA -0.087 4.253 4.340 -0.000 0.000 0.229 143 R C 2.050 178.426 176.300 0.127 0.000 1.120 143 R CA 1.074 57.219 56.100 0.075 0.000 0.967 143 R CB -0.489 29.857 30.300 0.077 0.000 0.862 143 R HN 0.296 nan 8.270 nan 0.000 0.436 144 F N 1.106 121.079 119.950 0.038 0.000 2.163 144 F HA -0.020 4.507 4.527 -0.000 0.000 0.297 144 F C 1.903 177.787 175.800 0.139 0.000 1.094 144 F CA 1.176 59.227 58.000 0.083 0.000 1.290 144 F CB -0.057 39.002 39.000 0.099 0.000 1.017 144 F HN -0.052 nan 8.300 nan 0.000 0.483 145 I N -0.081 120.571 120.570 0.137 0.000 2.179 145 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 145 I C 2.746 178.895 176.117 0.053 0.000 1.088 145 I CA 1.462 62.788 61.300 0.044 0.000 1.357 145 I CB -1.359 36.568 38.000 -0.121 0.000 1.051 145 I HN 0.278 nan 8.210 nan 0.000 0.409 146 G N 0.481 109.291 108.800 0.016 0.000 2.446 146 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 146 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 146 G C 1.522 176.398 174.900 -0.038 0.000 1.168 146 G CA 0.753 45.852 45.100 -0.002 0.000 0.771 146 G HN 0.431 nan 8.290 nan 0.000 0.551 147 E N 0.037 120.192 120.200 -0.075 0.000 2.072 147 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 147 E C 2.772 179.243 176.600 -0.216 0.000 0.985 147 E CA 0.595 56.915 56.400 -0.133 0.000 0.801 147 E CB -0.302 29.307 29.700 -0.151 0.000 0.750 147 E HN 0.399 nan 8.360 nan 0.000 0.452 148 G N 0.843 109.466 108.800 -0.296 0.000 2.443 148 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 148 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 148 G C 1.713 176.419 174.900 -0.323 0.000 1.131 148 G CA 0.354 45.123 45.100 -0.551 0.000 0.775 148 G HN 0.093 nan 8.290 nan 0.000 0.547 149 V N 0.622 120.494 119.914 -0.069 0.000 2.358 149 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 149 V C 2.765 178.816 176.094 -0.072 0.000 1.047 149 V CA 1.928 64.213 62.300 -0.025 0.000 1.035 149 V CB -0.281 31.553 31.823 0.017 0.000 0.658 149 V HN 0.332 nan 8.190 nan 0.000 0.452 150 K N 0.290 120.640 120.400 -0.084 0.000 2.148 150 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 150 K C 2.084 178.622 176.600 -0.103 0.000 1.050 150 K CA 1.368 57.608 56.287 -0.079 0.000 0.942 150 K CB -0.294 32.166 32.500 -0.068 0.000 0.724 150 K HN 0.463 nan 8.250 nan 0.000 0.446 151 A N 0.481 123.208 122.820 -0.155 0.000 2.206 151 A HA 0.120 4.440 4.320 -0.000 0.000 0.211 151 A C 1.421 178.903 177.584 -0.170 0.000 1.158 151 A CA 1.007 52.942 52.037 -0.170 0.000 0.761 151 A CB -0.357 18.506 19.000 -0.228 0.000 0.801 151 A HN 0.432 nan 8.150 nan 0.000 0.473 152 G N -1.457 107.246 108.800 -0.162 0.000 2.143 152 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.249 152 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.249 152 G C 1.000 175.806 174.900 -0.157 0.000 0.981 152 G CA 0.955 45.980 45.100 -0.126 0.000 0.665 152 G HN 1.487 nan 8.290 nan 0.000 0.528 153 V N -3.988 115.751 119.914 -0.293 0.000 2.992 153 V HA 0.635 4.755 4.120 -0.000 0.000 0.250 153 V C 0.946 176.902 176.094 -0.229 0.000 1.090 153 V CA 0.503 62.586 62.300 -0.362 0.000 1.101 153 V CB -0.350 31.106 31.823 -0.611 0.000 0.743 153 V HN 0.261 nan 8.190 nan 0.000 0.468 154 F N 0.992 120.878 119.950 -0.106 0.000 2.492 154 F HA 0.691 5.218 4.527 -0.000 0.000 0.327 154 F C 0.799 176.548 175.800 -0.085 0.000 1.079 154 F CA -2.054 55.882 58.000 -0.107 0.000 0.967 154 F CB 1.113 40.021 39.000 -0.153 0.000 1.169 154 F HN -0.101 nan 8.300 nan 0.000 0.472 155 R N 2.455 123.035 120.500 0.135 0.000 2.734 155 R HA 0.167 4.507 4.340 -0.000 0.000 0.266 155 R C -2.300 174.024 176.300 0.039 0.000 1.044 155 R CA -1.347 54.785 56.100 0.055 0.000 1.128 155 R CB -0.077 30.238 30.300 0.025 0.000 1.010 155 R HN 0.256 nan 8.270 nan 0.000 0.461 156 P HA 0.024 nan 4.420 nan 0.000 0.268 156 P C -0.527 176.781 177.300 0.014 0.000 1.282 156 P CA 0.482 63.593 63.100 0.018 0.000 0.880 156 P CB -0.158 31.553 31.700 0.018 0.000 0.971 157 I N -0.074 120.492 120.570 -0.006 0.000 2.910 157 I HA 0.513 4.683 4.170 -0.000 0.000 0.310 157 I C -0.260 175.877 176.117 0.033 0.000 1.043 157 I CA -1.350 59.955 61.300 0.009 0.000 1.053 157 I CB 2.248 40.236 38.000 -0.021 0.000 1.242 157 I HN 0.045 nan 8.210 nan 0.000 0.452 158 N N 3.577 122.330 118.700 0.088 0.000 2.422 158 N HA 0.295 5.035 4.740 -0.000 0.000 0.264 158 N C -2.029 173.597 175.510 0.194 0.000 1.063 158 N CA -1.536 51.592 53.050 0.130 0.000 0.959 158 N CB 1.684 40.260 38.487 0.149 0.000 1.087 158 N HN 0.437 nan 8.380 nan 0.000 0.483 159 P HA -0.187 nan 4.420 nan 0.000 0.216 159 P C 1.246 178.833 177.300 0.477 0.000 1.150 159 P CA 1.229 64.484 63.100 0.258 0.000 0.837 159 P CB 0.241 31.990 31.700 0.082 0.000 0.786 160 Q N -0.389 119.714 119.800 0.505 0.000 2.050 160 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 160 Q C 2.101 178.412 176.000 0.517 0.000 0.980 160 Q CA 1.378 57.476 55.803 0.491 0.000 0.840 160 Q CB -0.723 28.206 28.738 0.318 0.000 0.898 160 Q HN 0.182 nan 8.270 nan 0.000 0.424 161 L N -0.125 121.344 121.223 0.411 0.000 2.083 161 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 161 L C 2.347 179.418 176.870 0.335 0.000 1.083 161 L CA 0.955 56.015 54.840 0.368 0.000 0.752 161 L CB -0.341 41.864 42.059 0.243 0.000 0.899 161 L HN 0.330 nan 8.230 nan 0.000 0.433 162 F N -0.554 119.497 119.950 0.169 0.000 2.171 162 F HA -0.306 4.221 4.527 -0.000 0.000 0.300 162 F C 2.484 178.328 175.800 0.074 0.000 1.090 162 F CA 1.500 59.530 58.000 0.051 0.000 1.293 162 F CB -0.417 38.541 39.000 -0.070 0.000 1.013 162 F HN 0.056 nan 8.300 nan 0.000 0.486 163 Y N -0.146 120.295 120.300 0.235 0.000 2.081 163 Y HA -0.321 4.229 4.550 -0.000 0.000 0.280 163 Y C 1.978 177.805 175.900 -0.121 0.000 1.163 163 Y CA 2.183 60.376 58.100 0.154 0.000 1.135 163 Y CB -0.990 37.512 38.460 0.069 0.000 0.970 163 Y HN 0.045 nan 8.280 nan 0.000 0.498 164 F N -0.199 119.785 119.950 0.055 0.000 2.293 164 F HA -0.139 4.388 4.527 -0.000 0.000 0.300 164 F C 2.435 178.106 175.800 -0.215 0.000 1.086 164 F CA 1.656 59.599 58.000 -0.095 0.000 1.375 164 F CB -1.075 37.966 39.000 0.068 0.000 1.045 164 F HN -0.012 nan 8.300 nan 0.000 0.516 165 T N -0.357 114.150 114.554 -0.079 0.000 2.674 165 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 165 T C 2.260 176.749 174.700 -0.351 0.000 1.039 165 T CA 1.622 63.595 62.100 -0.212 0.000 1.150 165 T CB -0.581 68.148 68.868 -0.232 0.000 0.864 165 T HN 0.039 nan 8.240 nan 0.000 0.427 166 V N 2.130 121.750 119.914 -0.490 0.000 2.379 166 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 166 V C 2.965 178.872 176.094 -0.312 0.000 1.044 166 V CA 2.030 64.086 62.300 -0.406 0.000 1.036 166 V CB -1.241 30.342 31.823 -0.401 0.000 0.664 166 V HN 0.726 nan 8.190 nan 0.000 0.453 167 T N -1.735 112.554 114.554 -0.441 0.000 3.023 167 T HA 0.017 4.367 4.350 -0.000 0.000 0.266 167 T C 1.834 176.128 174.700 -0.676 0.000 1.093 167 T CA 1.106 62.865 62.100 -0.568 0.000 1.129 167 T CB -0.260 68.229 68.868 -0.631 0.000 0.899 167 T HN 0.447 nan 8.240 nan 0.000 0.491 168 G N 0.709 109.238 108.800 -0.451 0.000 2.598 168 G HA2 0.264 4.223 3.960 -0.000 0.000 0.215 168 G HA3 0.264 4.223 3.960 -0.000 0.000 0.215 168 G C 1.721 176.333 174.900 -0.481 0.000 1.131 168 G CA 0.418 45.300 45.100 -0.365 0.000 0.785 168 G HN 0.677 nan 8.290 nan 0.000 0.539 169 A N 1.244 123.693 122.820 -0.618 0.000 1.986 169 A HA 0.105 4.425 4.320 -0.000 0.000 0.220 169 A C 2.766 179.818 177.584 -0.887 0.000 1.171 169 A CA 2.229 53.789 52.037 -0.794 0.000 0.640 169 A CB -0.621 18.012 19.000 -0.610 0.000 0.811 169 A HN 0.714 nan 8.150 nan 0.000 0.451 170 A N -0.053 122.321 122.820 -0.743 0.000 1.877 170 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 170 A C 1.823 179.313 177.584 -0.156 0.000 1.186 170 A CA 1.902 53.734 52.037 -0.341 0.000 0.620 170 A CB -0.599 18.183 19.000 -0.364 0.000 0.822 170 A HN 0.460 nan 8.150 nan 0.000 0.443 171 D N -0.680 119.593 120.400 -0.213 0.000 2.144 171 D HA -0.104 4.536 4.640 -0.000 0.000 0.199 171 D C 2.219 178.532 176.300 0.022 0.000 0.984 171 D CA 0.957 54.910 54.000 -0.079 0.000 0.834 171 D CB -0.296 40.429 40.800 -0.125 0.000 0.955 171 D HN 0.452 nan 8.370 nan 0.000 0.465 172 R N -0.366 120.062 120.500 -0.121 0.000 2.075 172 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 172 R C 2.216 178.651 176.300 0.226 0.000 1.126 172 R CA 0.726 56.815 56.100 -0.019 0.000 0.963 172 R CB -0.251 29.917 30.300 -0.220 0.000 0.858 172 R HN 0.180 nan 8.270 nan 0.000 0.435 173 F N -0.094 119.922 119.950 0.109 0.000 2.206 173 F HA -0.099 4.428 4.527 -0.000 0.000 0.298 173 F C 2.102 177.957 175.800 0.091 0.000 1.090 173 F CA 0.193 58.268 58.000 0.125 0.000 1.323 173 F CB -1.047 37.984 39.000 0.052 0.000 1.028 173 F HN -0.073 nan 8.300 nan 0.000 0.492 174 F N 0.837 120.872 119.950 0.142 0.000 2.095 174 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 174 F C 2.510 178.346 175.800 0.061 0.000 1.104 174 F CA 1.961 60.002 58.000 0.068 0.000 1.232 174 F CB -0.607 38.415 39.000 0.036 0.000 0.987 174 F HN -0.144 nan 8.300 nan 0.000 0.475 175 S N 0.660 116.518 115.700 0.263 0.000 2.353 175 S HA -0.225 4.245 4.470 -0.000 0.000 0.222 175 S C 2.325 176.925 174.600 -0.001 0.000 1.035 175 S CA 1.268 59.549 58.200 0.136 0.000 1.025 175 S CB -1.095 62.199 63.200 0.156 0.000 0.902 175 S HN 0.564 nan 8.310 nan 0.000 0.440 176 A N 1.784 124.634 122.820 0.049 0.000 1.883 176 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 176 A C 2.109 179.619 177.584 -0.124 0.000 1.186 176 A CA 1.854 53.854 52.037 -0.062 0.000 0.624 176 A CB -0.632 18.396 19.000 0.045 0.000 0.822 176 A HN 0.453 nan 8.150 nan 0.000 0.444 177 R N -0.955 119.489 120.500 -0.094 0.000 2.081 177 R HA -0.131 4.209 4.340 -0.000 0.000 0.235 177 R C 2.061 178.248 176.300 -0.187 0.000 1.131 177 R CA 1.729 57.733 56.100 -0.160 0.000 0.960 177 R CB -0.384 29.805 30.300 -0.184 0.000 0.856 177 R HN 0.444 nan 8.270 nan 0.000 0.436 178 L N 0.327 121.401 121.223 -0.247 0.000 2.027 178 L HA -0.097 4.243 4.340 -0.000 0.000 0.206 178 L C 2.097 178.967 176.870 0.001 0.000 1.074 178 L CA 1.430 56.174 54.840 -0.160 0.000 0.745 178 L CB -0.302 41.564 42.059 -0.321 0.000 0.898 178 L HN -0.004 nan 8.230 nan 0.000 0.433 179 V N -0.295 119.586 119.914 -0.055 0.000 2.307 179 V HA -0.288 3.832 4.120 -0.000 0.000 0.245 179 V C 2.529 178.611 176.094 -0.020 0.000 1.045 179 V CA 1.914 64.211 62.300 -0.004 0.000 1.024 179 V CB -0.545 31.259 31.823 -0.032 0.000 0.651 179 V HN 0.414 nan 8.190 nan 0.000 0.449 180 L N -0.105 120.974 121.223 -0.241 0.000 2.083 180 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 180 L C 2.587 179.420 176.870 -0.062 0.000 1.083 180 L CA 1.946 56.587 54.840 -0.333 0.000 0.752 180 L CB -0.717 41.075 42.059 -0.444 0.000 0.899 180 L HN 0.352 nan 8.230 nan 0.000 0.433 181 K N -0.566 119.793 120.400 -0.068 0.000 2.026 181 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 181 K C 2.101 178.628 176.600 -0.121 0.000 1.048 181 K CA 1.412 57.633 56.287 -0.110 0.000 0.929 181 K CB -0.029 32.366 32.500 -0.174 0.000 0.713 181 K HN 0.426 nan 8.250 nan 0.000 0.439 182 H N -1.614 117.461 119.070 0.008 0.000 2.520 182 H HA 0.069 4.625 4.556 -0.000 0.000 0.279 182 H C 1.550 176.916 175.328 0.064 0.000 0.990 182 H CA 1.028 57.092 56.048 0.026 0.000 1.288 182 H CB 0.500 30.268 29.762 0.010 0.000 1.446 182 H HN 0.306 nan 8.280 nan 0.000 0.538 183 C N -0.012 119.436 119.300 0.247 0.000 3.403 183 C HA 0.273 4.733 4.460 -0.000 0.000 0.317 183 C C 0.232 175.360 174.990 0.230 0.000 1.346 183 C CA -0.436 58.718 59.018 0.227 0.000 1.743 183 C CB -0.441 27.452 27.740 0.254 0.000 2.308 183 C HN 0.037 nan 8.230 nan 0.000 0.675 184 F N 1.341 121.284 119.950 -0.012 0.000 2.541 184 F HA 0.424 4.951 4.527 -0.000 0.000 0.331 184 F C 0.240 176.023 175.800 -0.027 0.000 1.057 184 F CA -1.034 56.952 58.000 -0.023 0.000 0.975 184 F CB 0.383 39.365 39.000 -0.031 0.000 1.246 184 F HN -0.084 nan 8.300 nan 0.000 0.484 185 D N 1.262 121.747 120.400 0.141 0.000 2.455 185 D HA 0.020 4.660 4.640 -0.000 0.000 0.241 185 D C -0.134 176.216 176.300 0.082 0.000 1.138 185 D CA 0.240 54.284 54.000 0.073 0.000 0.877 185 D CB 0.613 41.437 40.800 0.040 0.000 1.187 185 D HN 0.264 nan 8.370 nan 0.000 0.451 186 Q N 2.652 122.475 119.800 0.038 0.000 2.835 186 Q HA 0.158 4.498 4.340 -0.000 0.000 0.235 186 Q C -0.250 175.758 176.000 0.013 0.000 1.313 186 Q CA -0.258 55.555 55.803 0.017 0.000 1.053 186 Q CB 0.042 28.776 28.738 -0.006 0.000 1.443 186 Q HN 0.473 nan 8.270 nan 0.000 0.576 187 D N -2.243 118.170 120.400 0.022 0.000 2.781 187 D HA 0.243 4.883 4.640 -0.000 0.000 0.295 187 D C 0.652 176.960 176.300 0.013 0.000 1.143 187 D CA -0.655 53.355 54.000 0.016 0.000 1.076 187 D CB 0.232 41.043 40.800 0.018 0.000 1.444 187 D HN -0.120 nan 8.370 nan 0.000 0.567 188 T N -0.134 114.426 114.554 0.010 0.000 2.746 188 T HA -0.056 4.293 4.350 -0.000 0.000 0.267 188 T C 1.860 176.566 174.700 0.010 0.000 1.039 188 T CA 1.209 63.312 62.100 0.006 0.000 1.142 188 T CB -0.415 68.455 68.868 0.003 0.000 0.866 188 T HN 0.289 nan 8.240 nan 0.000 0.444 189 L N 0.666 121.900 121.223 0.019 0.000 2.042 189 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 189 L C 2.945 179.835 176.870 0.032 0.000 1.076 189 L CA 1.277 56.133 54.840 0.027 0.000 0.749 189 L CB -1.088 40.993 42.059 0.038 0.000 0.893 189 L HN 0.284 nan 8.230 nan 0.000 0.432 190 T N -1.078 113.504 114.554 0.046 0.000 2.746 190 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 190 T C 1.781 176.465 174.700 -0.026 0.000 1.039 190 T CA 1.580 63.696 62.100 0.027 0.000 1.142 190 T CB -0.142 68.763 68.868 0.061 0.000 0.866 190 T HN 0.383 nan 8.240 nan 0.000 0.444 191 E N 0.838 121.031 120.200 -0.012 0.000 2.085 191 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 191 E C 2.274 178.865 176.600 -0.015 0.000 0.994 191 E CA 1.181 57.573 56.400 -0.013 0.000 0.801 191 E CB -0.044 29.652 29.700 -0.006 0.000 0.743 191 E HN 0.557 nan 8.360 nan 0.000 0.453 192 Q N -0.017 119.774 119.800 -0.013 0.000 2.119 192 Q HA -0.161 4.179 4.340 -0.000 0.000 0.201 192 Q C 2.305 178.292 176.000 -0.022 0.000 0.972 192 Q CA 0.991 56.783 55.803 -0.018 0.000 0.847 192 Q CB -0.068 28.665 28.738 -0.009 0.000 0.903 192 Q HN 0.268 nan 8.270 nan 0.000 0.433 193 L N 0.916 122.122 121.223 -0.027 0.000 2.017 193 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 193 L C 2.369 179.206 176.870 -0.056 0.000 1.073 193 L CA 1.787 56.597 54.840 -0.050 0.000 0.745 193 L CB -0.396 41.617 42.059 -0.076 0.000 0.894 193 L HN 0.035 nan 8.230 nan 0.000 0.432 194 R N -0.683 119.784 120.500 -0.054 0.000 2.091 194 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 194 R C 2.164 178.501 176.300 0.062 0.000 1.136 194 R CA 1.960 58.068 56.100 0.014 0.000 0.959 194 R CB -0.480 29.830 30.300 0.016 0.000 0.856 194 R HN 0.510 nan 8.270 nan 0.000 0.437 195 D N -0.361 120.027 120.400 -0.019 0.000 2.117 195 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 195 D C 1.783 177.992 176.300 -0.151 0.000 0.987 195 D CA 1.728 55.627 54.000 -0.168 0.000 0.829 195 D CB 0.086 40.804 40.800 -0.136 0.000 0.961 195 D HN 0.357 nan 8.370 nan 0.000 0.460 196 S N -0.368 115.308 115.700 -0.040 0.000 2.447 196 S HA -0.193 4.277 4.470 -0.000 0.000 0.233 196 S C 2.020 176.693 174.600 0.122 0.000 1.006 196 S CA 0.301 58.511 58.200 0.016 0.000 0.957 196 S CB -0.616 62.602 63.200 0.030 0.000 0.773 196 S HN 0.271 nan 8.310 nan 0.000 0.507 197 Y N 2.885 123.164 120.300 -0.036 0.000 2.333 197 Y HA 0.048 4.598 4.550 -0.000 0.000 0.290 197 Y C 2.285 178.300 175.900 0.191 0.000 1.144 197 Y CA 0.513 58.652 58.100 0.065 0.000 1.228 197 Y CB -0.447 38.061 38.460 0.079 0.000 0.985 197 Y HN 0.255 nan 8.280 nan 0.000 0.542 198 R N -0.235 120.251 120.500 -0.024 0.000 2.075 198 R HA -0.163 4.177 4.340 -0.000 0.000 0.230 198 R C 2.120 178.453 176.300 0.055 0.000 1.140 198 R CA 1.579 57.625 56.100 -0.090 0.000 0.928 198 R CB -0.367 29.712 30.300 -0.368 0.000 0.834 198 R HN 0.222 nan 8.270 nan 0.000 0.429 199 E N 0.006 120.224 120.200 0.030 0.000 2.110 199 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 199 E C 1.856 178.534 176.600 0.131 0.000 0.988 199 E CA 1.291 57.727 56.400 0.060 0.000 0.804 199 E CB -0.320 29.402 29.700 0.035 0.000 0.745 199 E HN 0.462 nan 8.360 nan 0.000 0.458 200 H N 0.072 119.205 119.070 0.105 0.000 2.319 200 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 200 H C 1.936 177.363 175.328 0.164 0.000 1.092 200 H CA 2.443 58.590 56.048 0.166 0.000 1.302 200 H CB 0.061 29.977 29.762 0.257 0.000 1.373 200 H HN -0.005 nan 8.280 nan 0.000 0.497 201 T N -0.207 114.492 114.554 0.242 0.000 2.777 201 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 201 T C 2.190 176.926 174.700 0.061 0.000 1.040 201 T CA 1.227 63.383 62.100 0.093 0.000 1.141 201 T CB -0.340 68.492 68.868 -0.060 0.000 0.868 201 T HN 0.158 nan 8.240 nan 0.000 0.444 202 V N 2.065 122.019 119.914 0.066 0.000 2.295 202 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 202 V C 2.365 178.482 176.094 0.038 0.000 1.049 202 V CA 1.743 64.069 62.300 0.043 0.000 1.024 202 V CB -0.566 31.279 31.823 0.036 0.000 0.648 202 V HN 0.405 nan 8.190 nan 0.000 0.447 203 D N -0.618 119.800 120.400 0.030 0.000 2.149 203 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 203 D C 1.898 178.181 176.300 -0.029 0.000 0.990 203 D CA 1.310 55.310 54.000 0.001 0.000 0.839 203 D CB -0.297 40.499 40.800 -0.006 0.000 0.948 203 D HN 0.446 nan 8.370 nan 0.000 0.460 204 F N 1.059 120.913 119.950 -0.160 0.000 2.146 204 F HA -0.015 4.512 4.527 -0.000 0.000 0.298 204 F C 1.350 177.111 175.800 -0.064 0.000 1.096 204 F CA 0.580 58.489 58.000 -0.151 0.000 1.275 204 F CB 0.010 38.880 39.000 -0.218 0.000 1.008 204 F HN -0.188 nan 8.300 nan 0.000 0.480 208 G N 0.294 108.958 108.800 -0.227 0.000 2.448 208 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.219 208 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.219 208 G C 1.351 176.226 174.900 -0.041 0.000 1.127 208 G CA 1.551 46.570 45.100 -0.135 0.000 0.766 208 G HN 0.659 nan 8.290 nan 0.000 0.552 209 I N -0.464 120.082 120.570 -0.040 0.000 3.616 209 I HA 0.354 4.524 4.170 -0.000 0.000 0.296 209 I C 0.460 176.577 176.117 0.000 0.000 1.226 209 I CA -0.221 61.019 61.300 -0.100 0.000 1.394 209 I CB 0.282 38.083 38.000 -0.332 0.000 1.171 209 I HN -0.090 nan 8.210 nan 0.000 0.442 210 L N 2.144 123.402 121.223 0.058 0.000 2.453 210 L HA 0.177 4.517 4.340 -0.000 0.000 0.272 210 L C 0.877 177.797 176.870 0.084 0.000 1.182 210 L CA -0.348 54.580 54.840 0.147 0.000 0.858 210 L CB 0.631 42.750 42.059 0.100 0.000 1.120 210 L HN 0.172 nan 8.230 nan 0.000 0.474 211 A N 0.000 122.874 122.820 0.089 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 211 A CA 0.000 52.057 52.037 0.034 0.000 0.836 211 A CB 0.000 19.006 19.000 0.010 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486