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 3qhz_1_M DATA FIRST_RESID 4 DATA SEQUENCE LTQPPSXASG TPGQRVTISc SGSNIGSNTV SWYQQVPGTA PKLLIYGNNE DATA SEQUENCE RPSGVPDRFS GSKSATSASL AISGLQSEDE ADYYcAAWDD SFWVFGGGTK DATA SEQUENCE LTLGQPKAAP SVTLFPPSSE ELQANKATLV cLISDFYPGA VTVAWKADSS DATA SEQUENCE PVKAGVETTT PSKQSXNNKY AASSYLSLTP EQWKSHKSYS cQVTHEGXXS DATA SEQUENCE TVEKTVAPT 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.917 176.870 0.078 0.000 1.165 4 L CA 0.000 54.878 54.840 0.063 0.000 0.813 4 L CB 0.000 42.081 42.059 0.037 0.000 0.961 5 T N 1.767 116.362 114.554 0.067 0.000 2.743 5 T HA 0.530 4.881 4.350 0.003 0.000 0.292 5 T C -0.516 174.238 174.700 0.090 0.000 0.972 5 T CA -0.420 61.725 62.100 0.076 0.000 0.967 5 T CB 1.130 70.036 68.868 0.063 0.000 0.926 5 T HN 0.426 nan 8.240 nan 0.000 0.459 6 Q N 3.049 122.911 119.800 0.103 0.000 2.387 6 Q HA 0.461 4.803 4.340 0.003 0.000 0.273 6 Q C -2.510 173.550 176.000 0.101 0.000 1.089 6 Q CA -2.506 53.372 55.803 0.125 0.000 0.824 6 Q CB 1.841 30.671 28.738 0.152 0.000 1.367 6 Q HN 0.379 nan 8.270 nan 0.000 0.443 7 P HA 0.070 nan 4.420 nan 0.000 0.271 7 P C -2.354 174.990 177.300 0.073 0.000 1.216 7 P CA -1.194 61.951 63.100 0.076 0.000 0.771 7 P CB 0.686 32.428 31.700 0.069 0.000 0.864 8 P HA -0.058 nan 4.420 nan 0.000 0.218 8 P C 0.128 177.462 177.300 0.057 0.000 1.149 8 P CA 1.459 64.593 63.100 0.056 0.000 0.817 8 P CB 0.260 31.991 31.700 0.052 0.000 0.785 12 S N -0.506 115.209 115.700 0.027 0.000 2.570 12 S HA 0.966 5.437 4.470 0.003 0.000 0.270 12 S C -0.254 174.354 174.600 0.012 0.000 1.149 12 S CA -0.035 58.185 58.200 0.032 0.000 0.837 12 S CB 1.317 64.542 63.200 0.043 0.000 1.124 12 S HN 2.603 nan 8.310 nan 0.000 0.465 13 G N 0.349 109.159 108.800 0.015 0.000 2.608 13 G HA2 0.712 4.674 3.960 0.003 0.000 0.291 13 G HA3 0.712 4.674 3.960 0.003 0.000 0.291 13 G C -0.690 174.218 174.900 0.012 0.000 1.425 13 G CA -0.058 45.043 45.100 0.001 0.000 0.787 13 G HN 1.343 nan 8.290 nan 0.000 0.484 14 T N -1.384 113.172 114.554 0.003 0.000 2.936 14 T HA 0.749 5.100 4.350 0.003 0.000 0.282 14 T C -2.890 171.805 174.700 -0.007 0.000 1.003 14 T CA -1.929 60.176 62.100 0.009 0.000 1.005 14 T CB 1.965 70.838 68.868 0.010 0.000 1.097 14 T HN 0.256 nan 8.240 nan 0.000 0.532 15 P HA 0.300 nan 4.420 nan 0.000 0.264 15 P C 1.098 178.381 177.300 -0.029 0.000 1.193 15 P CA 1.195 64.282 63.100 -0.021 0.000 0.763 15 P CB 0.254 31.943 31.700 -0.019 0.000 0.810 16 G N 1.732 110.506 108.800 -0.043 0.000 2.258 16 G HA2 -0.229 3.732 3.960 0.003 0.000 0.233 16 G HA3 -0.229 3.732 3.960 0.003 0.000 0.233 16 G C 0.278 175.145 174.900 -0.054 0.000 1.006 16 G CA -0.349 44.723 45.100 -0.048 0.000 0.620 16 G HN 0.551 nan 8.290 nan 0.000 0.511 17 Q N 0.259 120.028 119.800 -0.050 0.000 2.471 17 Q HA 0.536 4.878 4.340 0.003 0.000 0.223 17 Q C 0.365 176.318 176.000 -0.078 0.000 1.045 17 Q CA 0.051 55.822 55.803 -0.054 0.000 0.956 17 Q CB 0.494 29.207 28.738 -0.041 0.000 1.249 17 Q HN 0.464 nan 8.270 nan 0.000 0.549 18 R N 0.454 120.907 120.500 -0.078 0.000 2.437 18 R HA 0.497 4.838 4.340 0.003 0.000 0.310 18 R C -0.760 175.482 176.300 -0.096 0.000 0.955 18 R CA -0.538 55.501 56.100 -0.101 0.000 0.851 18 R CB 1.368 31.612 30.300 -0.092 0.000 1.161 18 R HN 0.447 nan 8.270 nan 0.000 0.446 19 V N -1.332 118.508 119.914 -0.124 0.000 3.040 19 V HA 0.768 4.889 4.120 0.003 0.000 0.312 19 V C -0.150 175.858 176.094 -0.144 0.000 1.115 19 V CA -0.796 61.435 62.300 -0.114 0.000 0.998 19 V CB 2.045 33.804 31.823 -0.106 0.000 1.042 19 V HN 0.891 nan 8.190 nan 0.000 0.433 20 T N 1.274 115.757 114.554 -0.118 0.000 2.908 20 T HA 0.768 5.120 4.350 0.003 0.000 0.290 20 T C -0.857 173.774 174.700 -0.116 0.000 1.034 20 T CA -0.661 61.359 62.100 -0.135 0.000 1.010 20 T CB 1.924 70.739 68.868 -0.088 0.000 1.068 20 T HN 1.144 nan 8.240 nan 0.000 0.481 21 I N 3.214 123.694 120.570 -0.149 0.000 2.466 21 I HA 0.505 4.677 4.170 0.003 0.000 0.289 21 I C -0.050 176.116 176.117 0.081 0.000 1.026 21 I CA -0.435 60.836 61.300 -0.048 0.000 1.078 21 I CB 1.823 39.770 38.000 -0.089 0.000 1.249 21 I HN 1.083 nan 8.210 nan 0.000 0.429 22 S N 6.627 122.425 115.700 0.163 0.000 2.687 22 S HA 0.629 5.101 4.470 0.003 0.000 0.283 22 S C -0.383 174.408 174.600 0.318 0.000 1.170 22 S CA -0.618 57.718 58.200 0.227 0.000 1.008 22 S CB 1.714 64.992 63.200 0.131 0.000 1.026 22 S HN 0.798 nan 8.310 nan 0.000 0.541 23 c N 2.177 120.944 118.600 0.279 0.000 2.620 23 c HA 0.735 5.307 4.570 0.003 0.000 0.356 23 c C -0.371 173.779 174.090 0.100 0.000 1.082 23 c CA -0.306 56.121 56.329 0.163 0.000 1.293 23 c CB 0.256 42.788 42.510 0.036 0.000 1.836 23 c HN 0.985 nan 8.230 nan 0.000 0.453 24 S N 3.905 119.649 115.700 0.074 0.000 2.454 24 S HA 0.893 5.365 4.470 0.003 0.000 0.306 24 S C 0.244 174.865 174.600 0.035 0.000 1.100 24 S CA 0.457 58.690 58.200 0.055 0.000 1.087 24 S CB 1.152 64.386 63.200 0.056 0.000 1.019 24 S HN 1.317 nan 8.310 nan 0.000 0.480 25 G N 2.183 110.996 108.800 0.022 0.000 3.247 25 G HA2 0.581 4.542 3.960 0.003 0.000 0.226 25 G HA3 0.581 4.542 3.960 0.003 0.000 0.226 25 G C -0.017 174.884 174.900 0.003 0.000 1.220 25 G CA -0.308 44.796 45.100 0.007 0.000 0.875 25 G HN 0.643 nan 8.290 nan 0.000 0.606 26 S N -0.650 115.042 115.700 -0.013 0.000 3.313 26 S HA 0.136 4.607 4.470 0.003 0.000 0.247 26 S C 1.472 176.056 174.600 -0.028 0.000 1.058 26 S CA 0.918 59.110 58.200 -0.014 0.000 0.794 26 S CB -0.039 63.153 63.200 -0.012 0.000 0.842 26 S HN 0.999 nan 8.310 nan 0.000 0.526 27 N N 2.502 121.106 118.700 -0.161 0.000 3.070 27 N HA -0.336 4.406 4.740 0.003 0.000 0.180 27 N C 0.881 176.327 175.510 -0.107 0.000 0.295 27 N CA 2.162 55.097 53.050 -0.192 0.000 1.944 27 N CB -1.811 36.547 38.487 -0.216 0.000 1.313 27 N HN 0.386 nan 8.380 nan 0.000 0.398 28 I N 0.682 121.209 120.570 -0.071 0.000 2.361 28 I HA -0.104 4.067 4.170 0.003 0.000 0.251 28 I C 2.632 178.737 176.117 -0.020 0.000 1.133 28 I CA 1.644 62.924 61.300 -0.034 0.000 1.413 28 I CB -0.952 37.039 38.000 -0.014 0.000 1.073 28 I HN 0.659 nan 8.210 nan 0.000 0.424 29 G N -0.372 108.412 108.800 -0.026 0.000 2.443 29 G HA2 -0.157 3.805 3.960 0.003 0.000 0.219 29 G HA3 -0.157 3.805 3.960 0.003 0.000 0.219 29 G C 1.619 176.508 174.900 -0.018 0.000 1.131 29 G CA 0.901 45.991 45.100 -0.017 0.000 0.775 29 G HN 0.398 nan 8.290 nan 0.000 0.547 30 S N -0.540 115.142 115.700 -0.030 0.000 2.559 30 S HA 0.231 4.702 4.470 0.003 0.000 0.226 30 S C 0.388 174.978 174.600 -0.016 0.000 1.030 30 S CA -0.469 57.717 58.200 -0.024 0.000 0.956 30 S CB 0.512 63.692 63.200 -0.034 0.000 0.900 30 S HN 0.286 nan 8.310 nan 0.000 0.510 31 N N 1.338 120.026 118.700 -0.020 0.000 2.455 31 N HA 0.329 5.071 4.740 0.003 0.000 0.278 31 N C -0.728 174.786 175.510 0.007 0.000 1.291 31 N CA -0.255 52.790 53.050 -0.009 0.000 0.780 31 N CB 1.731 40.208 38.487 -0.017 0.000 1.520 31 N HN 0.204 nan 8.380 nan 0.000 0.486 32 T N -1.922 112.651 114.554 0.031 0.000 2.868 32 T HA 0.482 4.833 4.350 0.003 0.000 0.292 32 T C 0.261 175.007 174.700 0.077 0.000 1.028 32 T CA -0.482 61.654 62.100 0.059 0.000 1.059 32 T CB 0.639 69.557 68.868 0.082 0.000 0.991 32 T HN 0.110 nan 8.240 nan 0.000 0.531 33 V N 1.780 121.739 119.914 0.074 0.000 2.581 33 V HA 0.602 4.723 4.120 0.003 0.000 0.303 33 V C 0.149 176.274 176.094 0.051 0.000 1.041 33 V CA -0.729 61.587 62.300 0.027 0.000 0.907 33 V CB 1.909 33.714 31.823 -0.031 0.000 0.994 33 V HN 1.134 nan 8.190 nan 0.000 0.442 34 S N 2.041 117.739 115.700 -0.004 0.000 2.600 34 S HA 0.729 5.201 4.470 0.003 0.000 0.300 34 S C -1.531 172.928 174.600 -0.235 0.000 1.087 34 S CA -0.556 57.639 58.200 -0.007 0.000 0.965 34 S CB 1.594 64.840 63.200 0.075 0.000 1.089 34 S HN 0.626 nan 8.310 nan 0.000 0.496 35 W N 0.860 122.017 121.300 -0.238 0.000 2.844 35 W HA 0.661 5.323 4.660 0.002 0.000 0.340 35 W C -1.375 174.836 176.519 -0.513 0.000 1.093 35 W CA -0.529 56.739 57.345 -0.129 0.000 1.212 35 W CB 0.955 30.429 29.460 0.023 0.000 1.422 35 W HN 0.555 nan 8.180 nan 0.000 0.515 36 Y N 0.868 121.447 120.300 0.464 0.000 2.477 36 Y HA 0.387 4.938 4.550 0.002 0.000 0.347 36 Y C -0.173 175.878 175.900 0.251 0.000 0.981 36 Y CA -1.362 56.917 58.100 0.299 0.000 1.033 36 Y CB 2.225 40.846 38.460 0.267 0.000 1.245 36 Y HN 0.294 nan 8.280 nan 0.000 0.455 37 Q N 2.797 122.700 119.800 0.171 0.000 2.312 37 Q HA 0.442 4.783 4.340 0.003 0.000 0.263 37 Q C -1.520 174.446 176.000 -0.056 0.000 0.995 37 Q CA -0.808 54.911 55.803 -0.141 0.000 0.853 37 Q CB 1.960 30.561 28.738 -0.227 0.000 1.300 37 Q HN 0.810 nan 8.270 nan 0.000 0.448 38 Q N 3.041 122.774 119.800 -0.112 0.000 2.263 38 Q HA 0.380 4.722 4.340 0.003 0.000 0.266 38 Q C -1.787 174.179 176.000 -0.057 0.000 1.002 38 Q CA -0.591 55.201 55.803 -0.019 0.000 0.790 38 Q CB 2.191 30.992 28.738 0.106 0.000 1.272 38 Q HN 0.535 nan 8.270 nan 0.000 0.435 39 V N 5.990 125.875 119.914 -0.049 0.000 2.432 39 V HA 0.292 4.414 4.120 0.003 0.000 0.271 39 V C -2.122 173.960 176.094 -0.020 0.000 1.046 39 V CA -1.532 60.742 62.300 -0.043 0.000 0.945 39 V CB 0.947 32.738 31.823 -0.053 0.000 0.992 39 V HN 0.751 nan 8.190 nan 0.000 0.471 40 P HA 0.208 nan 4.420 nan 0.000 0.264 40 P C 0.951 178.248 177.300 -0.004 0.000 1.183 40 P CA 1.313 64.421 63.100 0.013 0.000 0.763 40 P CB 0.562 32.283 31.700 0.035 0.000 0.807 41 G N 1.330 110.126 108.800 -0.006 0.000 2.218 41 G HA2 -0.162 3.800 3.960 0.003 0.000 0.216 41 G HA3 -0.162 3.800 3.960 0.003 0.000 0.216 41 G C 0.200 175.087 174.900 -0.022 0.000 0.994 41 G CA 0.247 45.340 45.100 -0.012 0.000 0.637 41 G HN 0.881 nan 8.290 nan 0.000 0.505 42 T N -1.867 112.672 114.554 -0.026 0.000 2.901 42 T HA 0.874 5.226 4.350 0.003 0.000 0.293 42 T C 0.252 174.929 174.700 -0.038 0.000 1.084 42 T CA 0.544 62.626 62.100 -0.031 0.000 1.008 42 T CB 1.894 70.744 68.868 -0.030 0.000 1.170 42 T HN 1.815 nan 8.240 nan 0.000 0.509 43 A N 2.039 124.834 122.820 -0.042 0.000 2.445 43 A HA 0.617 4.939 4.320 0.003 0.000 0.242 43 A C -2.228 175.333 177.584 -0.038 0.000 1.075 43 A CA -1.078 50.927 52.037 -0.054 0.000 0.777 43 A CB -1.062 17.907 19.000 -0.051 0.000 1.013 43 A HN 0.753 nan 8.150 nan 0.000 0.493 44 P HA 0.278 nan 4.420 nan 0.000 0.270 44 P C -0.791 176.543 177.300 0.057 0.000 1.223 44 P CA -0.085 63.023 63.100 0.013 0.000 0.785 44 P CB 0.408 32.090 31.700 -0.030 0.000 0.923 45 K N 1.059 121.527 120.400 0.112 0.000 2.371 45 K HA 0.571 4.892 4.320 0.003 0.000 0.251 45 K C -0.955 175.759 176.600 0.190 0.000 0.934 45 K CA -1.244 55.110 56.287 0.113 0.000 0.798 45 K CB 1.228 33.746 32.500 0.030 0.000 1.204 45 K HN 0.160 nan 8.250 nan 0.000 0.427 46 L N 3.341 124.667 121.223 0.171 0.000 2.455 46 L HA 0.078 4.419 4.340 0.003 0.000 0.272 46 L C 0.070 176.904 176.870 -0.060 0.000 1.174 46 L CA 0.076 54.918 54.840 0.004 0.000 0.869 46 L CB 0.695 42.776 42.059 0.036 0.000 1.130 46 L HN 0.961 nan 8.230 nan 0.000 0.474 47 L N 5.514 126.659 121.223 -0.130 0.000 2.526 47 L HA 0.467 4.809 4.340 0.003 0.000 0.210 47 L C -0.127 176.735 176.870 -0.013 0.000 1.048 47 L CA 0.596 55.376 54.840 -0.101 0.000 0.852 47 L CB 0.419 42.410 42.059 -0.112 0.000 1.128 47 L HN 0.489 nan 8.230 nan 0.000 0.482 48 I N -0.376 120.219 120.570 0.042 0.000 2.722 48 I HA 0.297 4.469 4.170 0.003 0.000 0.295 48 I C -1.219 174.999 176.117 0.169 0.000 1.161 48 I CA -0.630 60.737 61.300 0.113 0.000 1.032 48 I CB 1.725 39.828 38.000 0.173 0.000 1.244 48 I HN 0.128 nan 8.210 nan 0.000 0.421 49 Y N 0.620 120.943 120.300 0.038 0.000 2.609 49 Y HA 0.745 5.296 4.550 0.003 0.000 0.342 49 Y C 0.750 176.693 175.900 0.072 0.000 1.058 49 Y CA -1.129 56.998 58.100 0.045 0.000 1.055 49 Y CB 1.405 39.881 38.460 0.027 0.000 1.292 49 Y HN 0.781 nan 8.280 nan 0.000 0.476 50 G N 3.018 111.904 108.800 0.144 0.000 2.356 50 G HA2 -0.345 3.617 3.960 0.003 0.000 0.296 50 G HA3 -0.345 3.617 3.960 0.003 0.000 0.296 50 G C 0.290 175.186 174.900 -0.006 0.000 1.022 50 G CA 0.793 45.924 45.100 0.051 0.000 0.961 50 G HN 1.102 nan 8.290 nan 0.000 0.510 51 N N -1.328 117.407 118.700 0.058 0.000 1.904 51 N HA -0.259 4.482 4.740 0.003 0.000 0.217 51 N C 1.105 176.655 175.510 0.067 0.000 1.020 51 N CA 2.632 55.734 53.050 0.086 0.000 3.606 51 N CB -1.415 37.106 38.487 0.056 0.000 0.733 51 N HN 1.281 nan 8.380 nan 0.000 0.351 52 N N -0.732 117.947 118.700 -0.036 0.000 2.217 52 N HA 0.105 4.847 4.740 0.003 0.000 0.239 52 N C -1.102 174.320 175.510 -0.147 0.000 1.330 52 N CA -0.317 52.698 53.050 -0.058 0.000 0.838 52 N CB 0.926 39.393 38.487 -0.034 0.000 1.287 52 N HN 0.023 nan 8.380 nan 0.000 0.498 53 E N 1.476 121.480 120.200 -0.326 0.000 2.231 53 E HA 0.321 4.673 4.350 0.003 0.000 0.277 53 E C -0.715 175.650 176.600 -0.392 0.000 0.999 53 E CA -0.404 55.693 56.400 -0.506 0.000 0.827 53 E CB 2.373 31.417 29.700 -1.094 0.000 1.101 53 E HN 0.222 nan 8.360 nan 0.000 0.393 54 R N 2.450 122.872 120.500 -0.132 0.000 2.387 54 R HA 0.362 4.704 4.340 0.003 0.000 0.314 54 R C -2.219 174.197 176.300 0.192 0.000 0.958 54 R CA -1.798 54.331 56.100 0.049 0.000 0.846 54 R CB 1.207 31.534 30.300 0.046 0.000 1.147 54 R HN 0.244 nan 8.270 nan 0.000 0.447 55 P HA 0.020 nan 4.420 nan 0.000 0.270 55 P C -0.757 176.604 177.300 0.102 0.000 1.223 55 P CA -0.088 63.123 63.100 0.185 0.000 0.785 55 P CB 0.605 32.368 31.700 0.105 0.000 0.923 56 S N 0.638 116.382 115.700 0.073 0.000 2.533 56 S HA 0.389 4.860 4.470 0.003 0.000 0.282 56 S C 1.411 176.034 174.600 0.039 0.000 1.304 56 S CA 0.730 58.961 58.200 0.051 0.000 1.063 56 S CB -0.034 63.189 63.200 0.038 0.000 0.881 56 S HN 0.919 nan 8.310 nan 0.000 0.493 57 G N 1.541 110.364 108.800 0.039 0.000 2.213 57 G HA2 -0.230 3.732 3.960 0.003 0.000 0.226 57 G HA3 -0.230 3.732 3.960 0.003 0.000 0.226 57 G C 0.016 174.939 174.900 0.039 0.000 0.992 57 G CA -0.193 44.927 45.100 0.033 0.000 0.632 57 G HN 0.714 nan 8.290 nan 0.000 0.511 58 V N 3.171 123.111 119.914 0.044 0.000 2.432 58 V HA 0.459 4.581 4.120 0.003 0.000 0.271 58 V C -1.387 174.782 176.094 0.125 0.000 1.046 58 V CA -1.339 60.989 62.300 0.047 0.000 0.945 58 V CB 1.282 33.108 31.823 0.007 0.000 0.992 58 V HN 0.165 nan 8.190 nan 0.000 0.471 59 P HA 0.086 nan 4.420 nan 0.000 0.267 59 P C 0.189 177.617 177.300 0.214 0.000 1.200 59 P CA -0.185 63.044 63.100 0.215 0.000 0.772 59 P CB 0.465 32.322 31.700 0.261 0.000 0.855 60 D N 1.978 122.435 120.400 0.096 0.000 2.371 60 D HA -0.143 4.499 4.640 0.003 0.000 0.221 60 D C 1.278 177.577 176.300 -0.001 0.000 0.986 60 D CA 0.601 54.634 54.000 0.054 0.000 0.899 60 D CB -0.499 40.314 40.800 0.021 0.000 0.902 60 D HN 0.445 nan 8.370 nan 0.000 0.530 61 R N -0.435 120.025 120.500 -0.066 0.000 2.280 61 R HA 0.039 4.380 4.340 0.003 0.000 0.207 61 R C -0.223 175.870 176.300 -0.345 0.000 1.043 61 R CA 0.147 56.111 56.100 -0.227 0.000 1.006 61 R CB -0.571 29.534 30.300 -0.325 0.000 0.885 61 R HN 0.041 nan 8.270 nan 0.000 0.467 62 F N 2.006 121.917 119.950 -0.065 0.000 2.411 62 F HA 0.325 4.853 4.527 0.002 0.000 0.350 62 F C 0.369 176.105 175.800 -0.107 0.000 1.114 62 F CA -0.309 57.632 58.000 -0.099 0.000 1.135 62 F CB 1.685 40.649 39.000 -0.061 0.000 1.120 62 F HN 0.088 nan 8.300 nan 0.000 0.495 63 S N 1.412 117.116 115.700 0.005 0.000 2.556 63 S HA 0.917 5.388 4.470 0.003 0.000 0.271 63 S C -0.758 173.775 174.600 -0.111 0.000 1.135 63 S CA -0.847 57.328 58.200 -0.041 0.000 0.858 63 S CB 1.708 64.878 63.200 -0.051 0.000 1.114 63 S HN 0.915 nan 8.310 nan 0.000 0.468 64 G N 0.338 109.095 108.800 -0.072 0.000 2.519 64 G HA2 0.762 4.723 3.960 0.003 0.000 0.307 64 G HA3 0.762 4.723 3.960 0.003 0.000 0.307 64 G C -0.740 174.171 174.900 0.018 0.000 1.266 64 G CA -0.481 44.590 45.100 -0.049 0.000 0.970 64 G HN 1.596 nan 8.290 nan 0.000 0.481 65 S N 0.105 115.844 115.700 0.064 0.000 2.638 65 S HA 0.848 5.319 4.470 0.003 0.000 0.274 65 S C -1.307 173.364 174.600 0.118 0.000 1.157 65 S CA -0.938 57.302 58.200 0.066 0.000 0.826 65 S CB 2.779 65.996 63.200 0.028 0.000 1.139 65 S HN 0.732 nan 8.310 nan 0.000 0.474 66 K N 0.439 120.890 120.400 0.086 0.000 2.550 66 K HA 0.554 4.876 4.320 0.003 0.000 0.252 66 K C -1.962 174.671 176.600 0.056 0.000 0.943 66 K CA -0.192 56.149 56.287 0.089 0.000 0.806 66 K CB 2.129 34.684 32.500 0.092 0.000 1.289 66 K HN 0.800 nan 8.250 nan 0.000 0.435 67 S N 2.276 118.007 115.700 0.051 0.000 2.575 67 S HA 0.704 5.176 4.470 0.003 0.000 0.278 67 S C -0.110 174.509 174.600 0.031 0.000 1.139 67 S CA 0.639 58.860 58.200 0.035 0.000 0.954 67 S CB 1.193 64.410 63.200 0.030 0.000 1.054 67 S HN 1.114 nan 8.310 nan 0.000 0.483 68 A N 3.323 126.156 122.820 0.022 0.000 5.150 68 A HA -0.259 4.063 4.320 0.003 0.000 0.324 68 A C 1.259 178.854 177.584 0.018 0.000 1.862 68 A CA 2.329 54.376 52.037 0.017 0.000 0.710 68 A CB -2.537 16.473 19.000 0.017 0.000 1.367 68 A HN 1.972 nan 8.150 nan 0.000 0.380 69 T N -1.856 112.710 114.554 0.020 0.000 3.174 69 T HA 0.579 4.930 4.350 0.003 0.000 0.269 69 T C 0.151 174.869 174.700 0.030 0.000 1.017 69 T CA 1.080 63.190 62.100 0.017 0.000 0.899 69 T CB -0.713 68.162 68.868 0.010 0.000 1.077 69 T HN 2.050 nan 8.240 nan 0.000 0.552 70 S N 0.276 116.003 115.700 0.045 0.000 2.548 70 S HA 0.906 5.378 4.470 0.003 0.000 0.286 70 S C -0.621 174.038 174.600 0.099 0.000 1.098 70 S CA -0.961 57.280 58.200 0.069 0.000 0.930 70 S CB 1.955 65.196 63.200 0.069 0.000 1.070 70 S HN 0.659 nan 8.310 nan 0.000 0.480 71 A N 1.317 124.229 122.820 0.154 0.000 2.423 71 A HA 0.940 5.261 4.320 0.003 0.000 0.304 71 A C -0.446 177.359 177.584 0.369 0.000 1.104 71 A CA -0.823 51.364 52.037 0.250 0.000 0.757 71 A CB 1.721 20.886 19.000 0.276 0.000 1.313 71 A HN 0.858 nan 8.150 nan 0.000 0.423 72 S N -0.294 115.609 115.700 0.339 0.000 2.541 72 S HA 0.593 5.065 4.470 0.003 0.000 0.280 72 S C -1.401 173.117 174.600 -0.136 0.000 1.112 72 S CA -0.416 57.886 58.200 0.170 0.000 0.925 72 S CB 1.534 64.763 63.200 0.048 0.000 1.067 72 S HN 0.916 nan 8.310 nan 0.000 0.479 73 L N 3.032 123.873 121.223 -0.638 0.000 2.287 73 L HA 0.847 5.188 4.340 0.003 0.000 0.287 73 L C -0.304 176.283 176.870 -0.471 0.000 1.022 73 L CA -0.238 54.060 54.840 -0.903 0.000 0.814 73 L CB 0.797 41.846 42.059 -1.684 0.000 1.217 73 L HN 0.765 nan 8.230 nan 0.000 0.420 74 A N 6.528 129.158 122.820 -0.318 0.000 2.292 74 A HA 0.759 5.080 4.320 0.003 0.000 0.319 74 A C -0.658 176.770 177.584 -0.260 0.000 1.206 74 A CA -0.456 51.438 52.037 -0.238 0.000 0.835 74 A CB 0.341 19.242 19.000 -0.165 0.000 1.164 74 A HN 0.701 nan 8.150 nan 0.000 0.505 75 I N 2.173 122.566 120.570 -0.295 0.000 2.382 75 I HA 0.246 4.418 4.170 0.003 0.000 0.285 75 I C 0.401 176.332 176.117 -0.310 0.000 1.007 75 I CA -0.177 60.877 61.300 -0.411 0.000 1.142 75 I CB 1.959 39.687 38.000 -0.453 0.000 1.289 75 I HN 0.523 nan 8.210 nan 0.000 0.453 76 S N 5.449 120.969 115.700 -0.300 0.000 2.543 76 S HA 0.633 5.104 4.470 0.003 0.000 0.299 76 S C 0.321 174.808 174.600 -0.187 0.000 1.125 76 S CA -0.114 57.966 58.200 -0.200 0.000 1.098 76 S CB -0.059 63.047 63.200 -0.157 0.000 1.063 76 S HN 1.038 nan 8.310 nan 0.000 0.493 77 G N 4.711 113.414 108.800 -0.162 0.000 3.002 77 G HA2 -0.134 3.828 3.960 0.003 0.000 0.224 77 G HA3 -0.134 3.828 3.960 0.003 0.000 0.224 77 G C -0.462 174.355 174.900 -0.140 0.000 1.013 77 G CA -0.800 44.223 45.100 -0.128 0.000 1.200 77 G HN 0.707 nan 8.290 nan 0.000 0.589 78 L N 0.589 121.740 121.223 -0.121 0.000 2.525 78 L HA 0.284 4.625 4.340 0.003 0.000 0.278 78 L C 1.045 177.873 176.870 -0.070 0.000 1.218 78 L CA 0.560 55.338 54.840 -0.103 0.000 0.878 78 L CB 0.604 42.622 42.059 -0.068 0.000 1.127 78 L HN 0.581 nan 8.230 nan 0.000 0.492 79 Q N 0.975 120.743 119.800 -0.054 0.000 2.458 79 Q HA 0.288 4.629 4.340 0.003 0.000 0.282 79 Q C 0.648 176.639 176.000 -0.016 0.000 1.106 79 Q CA -0.772 55.010 55.803 -0.034 0.000 0.814 79 Q CB 2.171 30.893 28.738 -0.028 0.000 1.425 79 Q HN 0.616 nan 8.270 nan 0.000 0.437 80 S N 1.180 116.857 115.700 -0.038 0.000 2.374 80 S HA -0.212 4.259 4.470 0.003 0.000 0.227 80 S C 1.359 175.944 174.600 -0.024 0.000 1.037 80 S CA 1.887 60.047 58.200 -0.067 0.000 1.024 80 S CB -0.148 62.981 63.200 -0.119 0.000 0.861 80 S HN 0.720 nan 8.310 nan 0.000 0.456 81 E N 1.298 121.500 120.200 0.003 0.000 2.472 81 E HA -0.141 4.211 4.350 0.003 0.000 0.200 81 E C 0.176 176.839 176.600 0.104 0.000 1.046 81 E CA 0.819 57.239 56.400 0.034 0.000 0.871 81 E CB -0.325 29.399 29.700 0.040 0.000 0.806 81 E HN 0.426 nan 8.360 nan 0.000 0.533 82 D N 1.494 121.976 120.400 0.136 0.000 2.355 82 D HA 0.012 4.654 4.640 0.003 0.000 0.218 82 D C -0.029 176.440 176.300 0.282 0.000 1.004 82 D CA 0.205 54.364 54.000 0.264 0.000 0.880 82 D CB 0.027 40.946 40.800 0.197 0.000 0.911 82 D HN 0.318 nan 8.370 nan 0.000 0.528 83 E N 0.799 121.100 120.200 0.168 0.000 2.406 83 E HA 0.340 4.692 4.350 0.003 0.000 0.258 83 E C -0.156 176.520 176.600 0.126 0.000 1.043 83 E CA 0.103 56.606 56.400 0.171 0.000 0.929 83 E CB 0.782 30.568 29.700 0.142 0.000 0.969 83 E HN 0.105 nan 8.360 nan 0.000 0.462 84 A N 4.015 126.918 122.820 0.139 0.000 2.456 84 A HA 0.294 4.615 4.320 0.003 0.000 0.294 84 A C -1.679 175.858 177.584 -0.078 0.000 1.057 84 A CA -0.974 51.032 52.037 -0.051 0.000 0.623 84 A CB 1.123 19.969 19.000 -0.258 0.000 1.338 84 A HN 0.464 nan 8.150 nan 0.000 0.464 85 D N 0.275 120.567 120.400 -0.180 0.000 2.177 85 D HA 0.602 5.243 4.640 0.003 0.000 0.247 85 D C -1.418 174.662 176.300 -0.367 0.000 1.063 85 D CA 0.787 54.691 54.000 -0.161 0.000 0.867 85 D CB 0.819 41.564 40.800 -0.092 0.000 1.168 85 D HN 0.342 nan 8.370 nan 0.000 0.445 86 Y N 1.128 121.381 120.300 -0.078 0.000 2.364 86 Y HA 0.378 4.930 4.550 0.003 0.000 0.340 86 Y C -0.559 175.346 175.900 0.008 0.000 0.975 86 Y CA -0.841 57.321 58.100 0.104 0.000 1.089 86 Y CB 1.204 39.787 38.460 0.205 0.000 1.192 86 Y HN 0.245 nan 8.280 nan 0.000 0.454 87 Y N 1.894 122.499 120.300 0.508 0.000 2.393 87 Y HA 0.537 5.088 4.550 0.002 0.000 0.341 87 Y C 0.225 176.318 175.900 0.323 0.000 0.988 87 Y CA -1.325 57.021 58.100 0.410 0.000 1.078 87 Y CB 1.313 40.003 38.460 0.383 0.000 1.203 87 Y HN 0.750 nan 8.280 nan 0.000 0.453 88 c N 0.794 119.417 118.600 0.038 0.000 2.335 88 c HA 1.017 5.588 4.570 0.003 0.000 0.363 88 c C 0.064 174.092 174.090 -0.103 0.000 1.198 88 c CA -0.683 55.325 56.329 -0.536 0.000 2.279 88 c CB 0.441 42.238 42.510 -1.189 0.000 2.334 88 c HN 1.032 nan 8.230 nan 0.000 0.559 89 A N 0.747 123.468 122.820 -0.166 0.000 2.594 89 A HA 0.992 5.313 4.320 0.003 0.000 0.295 89 A C -0.709 176.923 177.584 0.081 0.000 1.071 89 A CA 0.138 52.092 52.037 -0.138 0.000 0.685 89 A CB 1.154 19.853 19.000 -0.503 0.000 1.285 89 A HN 2.631 nan 8.150 nan 0.000 0.405 90 A N 0.872 123.790 122.820 0.162 0.000 2.594 90 A HA 0.670 4.992 4.320 0.003 0.000 0.295 90 A C -1.143 176.257 177.584 -0.307 0.000 1.071 90 A CA -0.360 51.714 52.037 0.062 0.000 0.685 90 A CB 0.794 19.760 19.000 -0.056 0.000 1.285 90 A HN 1.596 nan 8.150 nan 0.000 0.405 91 W N 2.303 123.035 121.300 -0.947 0.000 2.218 91 W HA 0.403 5.064 4.660 0.003 0.000 0.326 91 W C -1.335 174.753 176.519 -0.717 0.000 1.276 91 W CA 0.577 57.200 57.345 -1.203 0.000 1.210 91 W CB 1.043 29.823 29.460 -1.133 0.000 1.143 91 W HN 0.730 nan 8.180 nan 0.000 0.563 92 D N 3.787 123.268 120.400 -1.531 0.000 2.408 92 D HA 0.066 4.708 4.640 0.003 0.000 0.243 92 D C 0.381 175.899 176.300 -1.303 0.000 1.075 92 D CA -0.229 53.012 54.000 -1.265 0.000 0.832 92 D CB 1.382 41.242 40.800 -1.566 0.000 1.162 92 D HN 0.322 nan 8.370 nan 0.000 0.515 93 D N 1.242 121.283 120.400 -0.599 0.000 2.312 93 D HA -0.123 4.519 4.640 0.003 0.000 0.211 93 D C 1.902 178.070 176.300 -0.220 0.000 0.964 93 D CA 0.646 54.487 54.000 -0.264 0.000 0.877 93 D CB 0.238 40.988 40.800 -0.085 0.000 0.924 93 D HN 0.457 nan 8.370 nan 0.000 0.515 94 S N 0.459 115.999 115.700 -0.265 0.000 2.423 94 S HA -0.027 4.445 4.470 0.003 0.000 0.231 94 S C 0.716 175.335 174.600 0.032 0.000 1.014 94 S CA 0.235 58.396 58.200 -0.066 0.000 0.965 94 S CB -0.731 62.476 63.200 0.011 0.000 0.785 94 S HN 0.390 nan 8.310 nan 0.000 0.495 95 F N -5.082 114.005 119.950 -1.438 0.000 2.183 95 F HA 0.080 4.608 4.527 0.003 0.000 0.318 95 F C -1.032 174.152 175.800 -1.026 0.000 1.037 95 F CA -2.188 55.261 58.000 -0.919 0.000 0.912 95 F CB -1.466 37.310 39.000 -0.374 0.000 4.134 95 F HN 0.057 nan 8.300 nan 0.000 0.138 96 W N 1.847 123.061 121.300 -0.144 0.000 2.316 96 W HA 0.690 5.352 4.660 0.003 0.000 0.321 96 W C -0.581 175.955 176.519 0.028 0.000 1.203 96 W CA -0.800 56.512 57.345 -0.055 0.000 1.214 96 W CB 1.725 31.243 29.460 0.096 0.000 1.169 96 W HN 0.505 nan 8.180 nan 0.000 0.561 97 V N 4.394 124.433 119.914 0.209 0.000 2.531 97 V HA 0.400 4.521 4.120 0.003 0.000 0.301 97 V C -0.604 175.535 176.094 0.076 0.000 1.034 97 V CA -1.174 61.240 62.300 0.190 0.000 0.865 97 V CB 0.965 32.857 31.823 0.116 0.000 0.995 97 V HN 0.257 nan 8.190 nan 0.000 0.424 98 F N 1.840 121.879 119.950 0.149 0.000 2.399 98 F HA 0.729 5.258 4.527 0.003 0.000 0.328 98 F C 1.216 177.091 175.800 0.125 0.000 1.084 98 F CA 0.046 58.111 58.000 0.109 0.000 1.053 98 F CB 1.454 40.462 39.000 0.012 0.000 1.209 98 F HN 0.630 nan 8.300 nan 0.000 0.502 99 G N 0.324 109.320 108.800 0.327 0.000 2.651 99 G HA2 0.360 4.321 3.960 0.003 0.000 0.260 99 G HA3 0.360 4.321 3.960 0.003 0.000 0.260 99 G C 0.977 176.083 174.900 0.342 0.000 1.216 99 G CA -0.258 44.992 45.100 0.252 0.000 0.913 99 G HN 0.916 nan 8.290 nan 0.000 0.535 100 G N -1.467 107.474 108.800 0.235 0.000 2.744 100 G HA2 0.470 4.432 3.960 0.003 0.000 0.211 100 G HA3 0.470 4.432 3.960 0.003 0.000 0.211 100 G C 0.978 176.000 174.900 0.204 0.000 1.143 100 G CA 0.948 46.182 45.100 0.223 0.000 0.788 100 G HN 1.971 nan 8.290 nan 0.000 0.534 101 G N -1.650 107.191 108.800 0.068 0.000 2.719 101 G HA2 0.124 4.086 3.960 0.003 0.000 0.686 101 G HA3 0.124 4.086 3.960 0.003 0.000 0.686 101 G C -0.559 174.264 174.900 -0.130 0.000 1.201 101 G CA -0.368 44.485 45.100 -0.412 0.000 0.768 101 G HN 0.606 nan 8.290 nan 0.000 0.629 102 T N 1.996 116.496 114.554 -0.090 0.000 2.840 102 T HA 0.498 4.850 4.350 0.003 0.000 0.287 102 T C 0.271 175.023 174.700 0.088 0.000 0.991 102 T CA -0.605 61.530 62.100 0.058 0.000 0.964 102 T CB 1.598 70.555 68.868 0.149 0.000 0.954 102 T HN 0.707 nan 8.240 nan 0.000 0.438 103 K N 3.578 124.025 120.400 0.077 0.000 2.316 103 K HA 0.391 4.712 4.320 0.003 0.000 0.289 103 K C -0.677 176.012 176.600 0.148 0.000 1.070 103 K CA -0.693 55.659 56.287 0.108 0.000 0.928 103 K CB 0.315 32.866 32.500 0.085 0.000 1.039 103 K HN 0.354 nan 8.250 nan 0.000 0.480 104 L N 4.786 126.140 121.223 0.219 0.000 2.264 104 L HA 0.320 4.662 4.340 0.003 0.000 0.289 104 L C -0.313 176.664 176.870 0.180 0.000 1.044 104 L CA 0.410 55.368 54.840 0.196 0.000 0.807 104 L CB 1.455 43.671 42.059 0.262 0.000 1.192 104 L HN 0.696 nan 8.230 nan 0.000 0.425 105 T N 4.424 119.062 114.554 0.140 0.000 2.850 105 T HA 0.755 5.106 4.350 0.003 0.000 0.269 105 T C -0.686 174.094 174.700 0.134 0.000 1.075 105 T CA -0.566 61.629 62.100 0.158 0.000 0.987 105 T CB 0.773 69.724 68.868 0.138 0.000 1.889 105 T HN 0.494 nan 8.240 nan 0.000 0.584 106 L N -1.555 119.739 121.223 0.118 0.000 2.940 106 L HA 0.524 4.866 4.340 0.003 0.000 0.270 106 L C 0.482 177.411 176.870 0.098 0.000 1.030 106 L CA -0.710 54.204 54.840 0.122 0.000 0.928 106 L CB 1.529 43.635 42.059 0.078 0.000 1.506 106 L HN 0.877 nan 8.230 nan 0.000 0.405 107 G N 0.733 109.594 108.800 0.101 0.000 2.198 107 G HA2 -0.214 3.748 3.960 0.003 0.000 0.260 107 G HA3 -0.214 3.748 3.960 0.003 0.000 0.260 107 G C -0.051 174.893 174.900 0.072 0.000 1.025 107 G CA 0.266 45.410 45.100 0.073 0.000 0.769 107 G HN 0.531 nan 8.290 nan 0.000 0.507 108 Q N -0.297 119.569 119.800 0.110 0.000 2.212 108 Q HA 0.498 4.839 4.340 0.003 0.000 0.238 108 Q C -2.171 173.888 176.000 0.099 0.000 0.955 108 Q CA -1.817 54.023 55.803 0.062 0.000 0.906 108 Q CB 0.639 29.356 28.738 -0.035 0.000 1.215 108 Q HN 0.194 nan 8.270 nan 0.000 0.478 109 P HA 0.001 nan 4.420 nan 0.000 0.266 109 P C -0.848 176.549 177.300 0.162 0.000 1.195 109 P CA 0.211 63.362 63.100 0.084 0.000 0.768 109 P CB 0.468 32.196 31.700 0.047 0.000 0.838 110 K N 1.342 121.852 120.400 0.182 0.000 2.355 110 K HA 0.469 4.790 4.320 0.003 0.000 0.270 110 K C -0.086 176.657 176.600 0.237 0.000 1.003 110 K CA -0.201 56.246 56.287 0.266 0.000 0.957 110 K CB 0.558 33.188 32.500 0.217 0.000 0.939 110 K HN 0.491 nan 8.250 nan 0.000 0.482 111 A N 1.728 124.731 122.820 0.305 0.000 2.304 111 A HA 0.577 4.899 4.320 0.003 0.000 0.314 111 A C -0.547 177.129 177.584 0.153 0.000 1.187 111 A CA -0.726 51.430 52.037 0.198 0.000 0.810 111 A CB 1.193 20.301 19.000 0.180 0.000 1.183 111 A HN 0.734 nan 8.150 nan 0.000 0.487 112 A N 4.346 127.222 122.820 0.093 0.000 2.371 112 A HA 0.710 5.031 4.320 0.003 0.000 0.257 112 A C -2.350 175.212 177.584 -0.035 0.000 1.089 112 A CA -1.438 50.609 52.037 0.017 0.000 0.794 112 A CB -0.240 18.791 19.000 0.051 0.000 1.029 112 A HN 0.607 nan 8.150 nan 0.000 0.488 113 P HA 0.156 nan 4.420 nan 0.000 0.271 113 P C -0.382 176.909 177.300 -0.016 0.000 1.216 113 P CA 0.034 63.108 63.100 -0.043 0.000 0.776 113 P CB 0.826 32.388 31.700 -0.230 0.000 0.881 114 S N 1.074 116.792 115.700 0.030 0.000 2.562 114 S HA 0.408 4.880 4.470 0.003 0.000 0.275 114 S C -0.015 174.576 174.600 -0.014 0.000 1.281 114 S CA -0.496 57.706 58.200 0.004 0.000 1.045 114 S CB 0.599 63.810 63.200 0.018 0.000 0.962 114 S HN 0.216 nan 8.310 nan 0.000 0.503 115 V N 3.088 122.972 119.914 -0.050 0.000 2.577 115 V HA 0.497 4.619 4.120 0.003 0.000 0.303 115 V C -0.297 175.736 176.094 -0.102 0.000 1.042 115 V CA -0.631 61.620 62.300 -0.081 0.000 0.872 115 V CB 2.072 33.824 31.823 -0.119 0.000 0.998 115 V HN 0.894 nan 8.190 nan 0.000 0.423 116 T N 5.975 120.461 114.554 -0.114 0.000 2.812 116 T HA 0.659 5.011 4.350 0.003 0.000 0.282 116 T C -0.969 173.585 174.700 -0.243 0.000 0.990 116 T CA -0.322 61.655 62.100 -0.205 0.000 0.960 116 T CB 1.534 70.282 68.868 -0.201 0.000 0.948 116 T HN 0.426 nan 8.240 nan 0.000 0.438 117 L N 4.054 125.087 121.223 -0.317 0.000 2.349 117 L HA 0.731 5.073 4.340 0.003 0.000 0.278 117 L C -1.786 174.904 176.870 -0.299 0.000 0.996 117 L CA -0.650 54.074 54.840 -0.194 0.000 0.825 117 L CB 0.547 42.550 42.059 -0.094 0.000 1.243 117 L HN 0.510 nan 8.230 nan 0.000 0.412 118 F N 6.447 126.412 119.950 0.024 0.000 2.443 118 F HA 0.695 5.223 4.527 0.002 0.000 0.335 118 F C -1.857 173.926 175.800 -0.029 0.000 1.104 118 F CA -1.701 56.303 58.000 0.007 0.000 1.013 118 F CB 1.248 40.242 39.000 -0.010 0.000 1.136 118 F HN 0.431 nan 8.300 nan 0.000 0.470 119 P HA 0.261 nan 4.420 nan 0.000 0.277 119 P C -2.762 174.389 177.300 -0.247 0.000 1.271 119 P CA -1.825 61.191 63.100 -0.140 0.000 0.795 119 P CB 0.031 31.752 31.700 0.034 0.000 1.101 120 P HA 0.042 nan 4.420 nan 0.000 0.268 120 P C 0.190 177.362 177.300 -0.214 0.000 1.204 120 P CA 0.274 63.112 63.100 -0.437 0.000 0.768 120 P CB 0.014 31.294 31.700 -0.699 0.000 0.842 121 S N 0.715 116.340 115.700 -0.126 0.000 2.585 121 S HA 0.070 4.541 4.470 0.003 0.000 0.273 121 S C 1.602 176.182 174.600 -0.034 0.000 1.339 121 S CA -0.001 58.165 58.200 -0.056 0.000 1.028 121 S CB 0.794 63.959 63.200 -0.059 0.000 0.906 121 S HN 0.443 nan 8.310 nan 0.000 0.528 122 S N 1.005 116.710 115.700 0.007 0.000 2.383 122 S HA -0.190 4.281 4.470 0.003 0.000 0.229 122 S C 1.599 176.202 174.600 0.005 0.000 1.030 122 S CA 1.670 59.885 58.200 0.025 0.000 1.002 122 S CB -0.765 62.458 63.200 0.038 0.000 0.829 122 S HN 0.807 nan 8.310 nan 0.000 0.467 123 E N 0.350 120.545 120.200 -0.009 0.000 2.110 123 E HA -0.174 4.177 4.350 0.003 0.000 0.193 123 E C 2.182 178.767 176.600 -0.026 0.000 0.988 123 E CA 1.265 57.656 56.400 -0.016 0.000 0.804 123 E CB -0.187 29.500 29.700 -0.022 0.000 0.745 123 E HN 0.708 nan 8.360 nan 0.000 0.458 124 E N 0.839 121.013 120.200 -0.042 0.000 2.107 124 E HA -0.145 4.207 4.350 0.003 0.000 0.191 124 E C 2.173 178.747 176.600 -0.044 0.000 0.982 124 E CA 0.378 56.745 56.400 -0.054 0.000 0.809 124 E CB 0.072 29.722 29.700 -0.084 0.000 0.756 124 E HN 0.194 nan 8.360 nan 0.000 0.459 125 L N 0.629 121.831 121.223 -0.035 0.000 2.079 125 L HA -0.228 4.114 4.340 0.003 0.000 0.210 125 L C 2.598 179.474 176.870 0.011 0.000 1.081 125 L CA 1.289 56.128 54.840 -0.002 0.000 0.752 125 L CB -0.310 41.773 42.059 0.039 0.000 0.896 125 L HN 0.200 nan 8.230 nan 0.000 0.433 126 Q N -0.451 119.352 119.800 0.006 0.000 2.224 126 Q HA -0.095 4.246 4.340 0.003 0.000 0.203 126 Q C 2.044 178.043 176.000 -0.001 0.000 0.970 126 Q CA 1.219 57.027 55.803 0.007 0.000 0.865 126 Q CB -0.116 28.626 28.738 0.005 0.000 0.922 126 Q HN 0.538 nan 8.270 nan 0.000 0.445 127 A N 0.812 123.625 122.820 -0.011 0.000 2.259 127 A HA -0.005 4.316 4.320 0.003 0.000 0.208 127 A C 0.494 178.069 177.584 -0.015 0.000 1.201 127 A CA 0.397 52.425 52.037 -0.016 0.000 0.824 127 A CB -0.219 18.766 19.000 -0.025 0.000 0.838 127 A HN 0.505 nan 8.150 nan 0.000 0.485 128 N N -1.419 117.277 118.700 -0.007 0.000 2.776 128 N HA -0.132 4.609 4.740 0.003 0.000 0.250 128 N C -0.625 174.877 175.510 -0.012 0.000 1.112 128 N CA 1.244 54.293 53.050 -0.002 0.000 0.733 128 N CB -0.848 37.639 38.487 -0.000 0.000 1.097 128 N HN 0.468 nan 8.380 nan 0.000 0.558 129 K N -0.445 119.938 120.400 -0.028 0.000 2.433 129 K HA 0.905 5.227 4.320 0.003 0.000 0.252 129 K C -0.973 175.581 176.600 -0.078 0.000 1.015 129 K CA -0.314 55.943 56.287 -0.050 0.000 0.860 129 K CB 1.947 34.411 32.500 -0.060 0.000 1.359 129 K HN 0.155 nan 8.250 nan 0.000 0.452 130 A N 0.837 123.588 122.820 -0.115 0.000 2.466 130 A HA 0.554 4.875 4.320 0.003 0.000 0.284 130 A C -1.191 176.253 177.584 -0.233 0.000 1.049 130 A CA -0.539 51.374 52.037 -0.207 0.000 0.760 130 A CB 1.107 19.982 19.000 -0.209 0.000 1.274 130 A HN 0.451 nan 8.150 nan 0.000 0.412 131 T N 3.006 117.414 114.554 -0.243 0.000 2.840 131 T HA 0.552 4.903 4.350 0.003 0.000 0.287 131 T C -0.638 173.933 174.700 -0.216 0.000 0.991 131 T CA -0.302 61.686 62.100 -0.186 0.000 0.964 131 T CB 0.824 69.654 68.868 -0.064 0.000 0.954 131 T HN 0.403 nan 8.240 nan 0.000 0.438 132 L N 3.295 124.365 121.223 -0.254 0.000 2.312 132 L HA 0.587 4.928 4.340 0.003 0.000 0.281 132 L C -0.227 176.665 176.870 0.037 0.000 1.070 132 L CA -0.437 54.316 54.840 -0.145 0.000 0.805 132 L CB 1.324 43.276 42.059 -0.178 0.000 1.174 132 L HN 0.396 nan 8.230 nan 0.000 0.434 133 V N 2.103 122.100 119.914 0.137 0.000 2.407 133 V HA 0.309 4.431 4.120 0.003 0.000 0.291 133 V C -0.601 175.561 176.094 0.114 0.000 1.018 133 V CA -0.598 61.733 62.300 0.050 0.000 0.842 133 V CB 1.649 33.531 31.823 0.098 0.000 0.996 133 V HN 0.872 nan 8.190 nan 0.000 0.426 134 c N 7.734 126.355 118.600 0.034 0.000 2.271 134 c HA 0.674 5.245 4.570 0.003 0.000 0.323 134 c C -0.274 173.772 174.090 -0.074 0.000 1.245 134 c CA -0.545 55.773 56.329 -0.018 0.000 1.548 134 c CB -0.853 41.594 42.510 -0.104 0.000 2.214 134 c HN 0.846 nan 8.230 nan 0.000 0.477 135 L N 7.343 128.547 121.223 -0.033 0.000 2.296 135 L HA 0.622 4.964 4.340 0.003 0.000 0.286 135 L C -0.358 176.519 176.870 0.012 0.000 1.023 135 L CA -0.360 54.484 54.840 0.007 0.000 0.812 135 L CB 1.285 43.389 42.059 0.075 0.000 1.223 135 L HN 0.537 nan 8.230 nan 0.000 0.421 136 I N 2.852 123.458 120.570 0.060 0.000 2.439 136 I HA 0.417 4.589 4.170 0.003 0.000 0.285 136 I C -0.166 176.109 176.117 0.263 0.000 1.021 136 I CA -0.121 61.236 61.300 0.095 0.000 1.091 136 I CB 1.914 39.922 38.000 0.013 0.000 1.242 136 I HN 0.643 nan 8.210 nan 0.000 0.439 137 S N 2.537 118.379 115.700 0.237 0.000 2.627 137 S HA 0.559 5.030 4.470 0.003 0.000 0.283 137 S C -0.457 174.258 174.600 0.191 0.000 1.127 137 S CA -0.703 57.615 58.200 0.197 0.000 0.863 137 S CB 2.139 65.393 63.200 0.091 0.000 1.121 137 S HN 0.680 nan 8.310 nan 0.000 0.479 138 D N -0.107 120.322 120.400 0.048 0.000 2.870 138 D HA -0.129 4.513 4.640 0.003 0.000 0.228 138 D C -0.417 175.937 176.300 0.089 0.000 1.147 138 D CA 1.425 55.443 54.000 0.030 0.000 0.757 138 D CB -1.894 38.933 40.800 0.044 0.000 1.091 138 D HN 0.589 nan 8.370 nan 0.000 0.429 139 F N -0.932 119.037 119.950 0.032 0.000 2.470 139 F HA 0.745 5.273 4.527 0.002 0.000 0.329 139 F C -0.503 175.417 175.800 0.201 0.000 1.072 139 F CA -1.328 56.635 58.000 -0.061 0.000 0.989 139 F CB 1.384 40.155 39.000 -0.383 0.000 1.193 139 F HN -0.089 nan 8.300 nan 0.000 0.481 140 Y N 2.316 122.782 120.300 0.277 0.000 2.480 140 Y HA 0.491 5.043 4.550 0.002 0.000 0.329 140 Y C -2.983 173.183 175.900 0.443 0.000 1.127 140 Y CA -2.365 55.944 58.100 0.347 0.000 1.037 140 Y CB 2.341 40.934 38.460 0.223 0.000 1.320 140 Y HN 0.462 nan 8.280 nan 0.000 0.446 141 P HA 0.202 nan 4.420 nan 0.000 0.272 141 P C -0.211 176.896 177.300 -0.322 0.000 1.254 141 P CA 0.012 62.562 63.100 -0.917 0.000 0.795 141 P CB 0.683 32.035 31.700 -0.580 0.000 1.022 142 G N -0.469 107.869 108.800 -0.770 0.000 3.636 142 G HA2 0.492 4.453 3.960 0.003 0.000 0.260 142 G HA3 0.492 4.453 3.960 0.003 0.000 0.260 142 G C -0.452 174.221 174.900 -0.377 0.000 1.014 142 G CA -0.022 44.385 45.100 -1.154 0.000 1.797 142 G HN 0.617 nan 8.290 nan 0.000 0.637 143 A N 0.342 123.170 122.820 0.014 0.000 2.437 143 A HA 0.770 5.092 4.320 0.003 0.000 0.293 143 A C -0.642 176.945 177.584 0.005 0.000 1.038 143 A CA -0.476 51.560 52.037 -0.002 0.000 0.708 143 A CB 1.629 20.577 19.000 -0.086 0.000 1.251 143 A HN 1.349 nan 8.150 nan 0.000 0.409 144 V N -0.557 119.308 119.914 -0.080 0.000 3.078 144 V HA 0.984 5.106 4.120 0.003 0.000 0.311 144 V C -0.275 175.754 176.094 -0.109 0.000 1.138 144 V CA -0.204 61.990 62.300 -0.176 0.000 1.007 144 V CB 1.593 33.149 31.823 -0.445 0.000 1.045 144 V HN 1.488 nan 8.190 nan 0.000 0.432 145 T N -0.410 114.080 114.554 -0.106 0.000 2.863 145 T HA 0.836 5.188 4.350 0.003 0.000 0.285 145 T C -0.766 173.878 174.700 -0.094 0.000 1.009 145 T CA -0.714 61.343 62.100 -0.071 0.000 0.989 145 T CB 1.572 70.411 68.868 -0.050 0.000 1.004 145 T HN 1.034 nan 8.240 nan 0.000 0.455 146 V N 1.674 121.549 119.914 -0.065 0.000 2.540 146 V HA 0.856 4.977 4.120 0.003 0.000 0.302 146 V C 0.062 176.125 176.094 -0.051 0.000 1.035 146 V CA -0.871 61.363 62.300 -0.110 0.000 0.873 146 V CB 1.304 33.069 31.823 -0.096 0.000 0.992 146 V HN 1.357 nan 8.190 nan 0.000 0.428 147 A N 3.846 126.592 122.820 -0.124 0.000 2.414 147 A HA 0.885 5.207 4.320 0.003 0.000 0.306 147 A C -1.752 175.782 177.584 -0.084 0.000 1.054 147 A CA -0.543 51.487 52.037 -0.011 0.000 0.724 147 A CB 1.138 20.136 19.000 -0.005 0.000 1.267 147 A HN 0.765 nan 8.150 nan 0.000 0.418 148 W N 1.391 122.705 121.300 0.024 0.000 2.627 148 W HA 0.650 5.311 4.660 0.002 0.000 0.339 148 W C -0.005 176.539 176.519 0.041 0.000 1.058 148 W CA -0.359 57.016 57.345 0.049 0.000 1.223 148 W CB 1.758 31.265 29.460 0.079 0.000 1.389 148 W HN 0.377 nan 8.180 nan 0.000 0.541 149 K N 1.795 122.369 120.400 0.291 0.000 2.378 149 K HA 0.713 5.035 4.320 0.003 0.000 0.252 149 K C -1.000 175.614 176.600 0.024 0.000 0.931 149 K CA -0.971 55.388 56.287 0.119 0.000 0.794 149 K CB 2.029 34.552 32.500 0.038 0.000 1.181 149 K HN 0.506 nan 8.250 nan 0.000 0.425 150 A N 3.235 125.937 122.820 -0.196 0.000 2.256 150 A HA 0.474 4.796 4.320 0.003 0.000 0.317 150 A C 0.021 177.336 177.584 -0.448 0.000 1.318 150 A CA -0.137 51.445 52.037 -0.759 0.000 0.894 150 A CB 0.065 18.487 19.000 -0.963 0.000 1.165 150 A HN 0.851 nan 8.150 nan 0.000 0.525 151 D N 1.423 121.600 120.400 -0.371 0.000 4.134 151 D HA -0.265 4.377 4.640 0.003 0.000 0.141 151 D C 1.322 177.573 176.300 -0.082 0.000 0.779 151 D CA 2.735 56.657 54.000 -0.130 0.000 1.126 151 D CB -1.199 39.587 40.800 -0.024 0.000 0.523 151 D HN 1.031 nan 8.370 nan 0.000 0.513 152 S N -0.939 114.733 115.700 -0.046 0.000 2.578 152 S HA 0.414 4.885 4.470 0.003 0.000 0.231 152 S C 0.114 174.704 174.600 -0.017 0.000 0.994 152 S CA -0.103 58.081 58.200 -0.027 0.000 0.956 152 S CB 0.668 63.858 63.200 -0.016 0.000 0.870 152 S HN 0.272 nan 8.310 nan 0.000 0.494 153 S N 4.087 119.772 115.700 -0.026 0.000 2.508 153 S HA 0.543 5.014 4.470 0.003 0.000 0.284 153 S C -2.750 171.855 174.600 0.008 0.000 1.192 153 S CA -1.116 57.081 58.200 -0.004 0.000 1.070 153 S CB 0.975 64.179 63.200 0.007 0.000 1.004 153 S HN 0.220 nan 8.310 nan 0.000 0.493 154 P HA 0.070 nan 4.420 nan 0.000 0.265 154 P C -0.905 176.436 177.300 0.068 0.000 1.193 154 P CA -0.156 62.977 63.100 0.054 0.000 0.765 154 P CB 0.297 32.024 31.700 0.045 0.000 0.823 155 V N 5.246 125.228 119.914 0.112 0.000 2.406 155 V HA 0.129 4.250 4.120 0.003 0.000 0.272 155 V C 1.213 177.361 176.094 0.091 0.000 1.043 155 V CA 0.305 62.672 62.300 0.112 0.000 0.915 155 V CB 0.902 32.829 31.823 0.174 0.000 0.988 155 V HN 0.524 nan 8.190 nan 0.000 0.466 156 K N 3.122 123.559 120.400 0.062 0.000 2.355 156 K HA 0.524 4.845 4.320 0.003 0.000 0.198 156 K C 0.365 176.985 176.600 0.033 0.000 1.039 156 K CA 0.290 56.606 56.287 0.049 0.000 1.075 156 K CB 1.086 33.611 32.500 0.041 0.000 0.870 156 K HN 0.718 nan 8.250 nan 0.000 0.540 157 A N -0.253 122.579 122.820 0.021 0.000 2.435 157 A HA 0.649 4.971 4.320 0.003 0.000 0.304 157 A C 0.561 178.120 177.584 -0.043 0.000 1.064 157 A CA -0.135 51.901 52.037 -0.001 0.000 0.727 157 A CB 1.200 20.205 19.000 0.008 0.000 1.284 157 A HN 0.229 nan 8.150 nan 0.000 0.415 158 G N -0.278 108.489 108.800 -0.055 0.000 2.176 158 G HA2 -0.101 3.861 3.960 0.003 0.000 0.253 158 G HA3 -0.101 3.861 3.960 0.003 0.000 0.253 158 G C 0.130 174.942 174.900 -0.145 0.000 0.979 158 G CA 0.182 45.221 45.100 -0.101 0.000 0.641 158 G HN 1.491 nan 8.290 nan 0.000 0.530 159 V N 0.667 120.516 119.914 -0.108 0.000 2.465 159 V HA 0.611 4.733 4.120 0.003 0.000 0.279 159 V C 0.188 176.293 176.094 0.018 0.000 1.045 159 V CA -0.211 62.033 62.300 -0.094 0.000 0.938 159 V CB 1.571 33.392 31.823 -0.004 0.000 0.986 159 V HN 0.379 nan 8.190 nan 0.000 0.467 160 E N 2.336 122.583 120.200 0.079 0.000 2.260 160 E HA 0.554 4.905 4.350 0.003 0.000 0.266 160 E C -1.140 175.593 176.600 0.222 0.000 0.887 160 E CA -0.510 55.965 56.400 0.125 0.000 0.777 160 E CB 2.254 32.003 29.700 0.082 0.000 1.205 160 E HN 0.660 nan 8.360 nan 0.000 0.414 161 T N 1.570 116.234 114.554 0.183 0.000 2.848 161 T HA 0.351 4.703 4.350 0.003 0.000 0.285 161 T C -0.021 174.773 174.700 0.157 0.000 0.995 161 T CA -0.857 61.357 62.100 0.191 0.000 0.970 161 T CB 1.457 70.423 68.868 0.163 0.000 0.976 161 T HN 0.544 nan 8.240 nan 0.000 0.441 162 T N 0.243 114.900 114.554 0.171 0.000 2.828 162 T HA 0.463 4.815 4.350 0.003 0.000 0.290 162 T C 0.800 175.579 174.700 0.131 0.000 1.019 162 T CA -0.797 61.391 62.100 0.147 0.000 1.031 162 T CB 0.345 69.311 68.868 0.164 0.000 1.001 162 T HN 0.689 nan 8.240 nan 0.000 0.531 163 T N 0.185 114.809 114.554 0.117 0.000 2.900 163 T HA 0.384 4.735 4.350 0.003 0.000 0.307 163 T C -2.607 172.191 174.700 0.163 0.000 1.065 163 T CA -1.308 60.863 62.100 0.119 0.000 1.105 163 T CB -0.311 68.616 68.868 0.099 0.000 0.979 163 T HN 0.488 nan 8.240 nan 0.000 0.544 164 P HA 0.336 nan 4.420 nan 0.000 0.275 164 P C -0.662 176.818 177.300 0.301 0.000 1.227 164 P CA -0.438 62.833 63.100 0.285 0.000 0.781 164 P CB 0.768 32.642 31.700 0.290 0.000 0.906 165 S N 1.519 117.387 115.700 0.280 0.000 2.570 165 S HA 0.493 4.965 4.470 0.003 0.000 0.286 165 S C -0.504 174.084 174.600 -0.020 0.000 1.099 165 S CA -1.072 57.231 58.200 0.171 0.000 0.913 165 S CB 1.315 64.568 63.200 0.088 0.000 1.085 165 S HN 0.068 nan 8.310 nan 0.000 0.480 166 K N 2.107 122.379 120.400 -0.213 0.000 2.448 166 K HA 0.177 4.498 4.320 0.003 0.000 0.278 166 K C 0.336 176.792 176.600 -0.240 0.000 1.009 166 K CA 0.225 56.242 56.287 -0.449 0.000 0.995 166 K CB 0.432 32.715 32.500 -0.361 0.000 0.917 166 K HN 0.716 nan 8.250 nan 0.000 0.481 167 Q N 0.455 120.104 119.800 -0.252 0.000 2.185 167 Q HA 0.181 4.523 4.340 0.003 0.000 0.225 167 Q C 0.503 176.429 176.000 -0.123 0.000 0.983 167 Q CA -0.645 55.072 55.803 -0.143 0.000 0.950 167 Q CB 0.975 29.639 28.738 -0.123 0.000 1.176 167 Q HN 0.721 nan 8.270 nan 0.000 0.510 171 N N -0.495 118.131 118.700 -0.122 0.000 2.965 171 N HA -0.166 4.575 4.740 0.003 0.000 0.232 171 N C -0.510 174.898 175.510 -0.170 0.000 0.913 171 N CA 1.321 54.280 53.050 -0.152 0.000 0.981 171 N CB -0.996 37.426 38.487 -0.108 0.000 1.077 171 N HN 0.626 nan 8.380 nan 0.000 0.589 172 K N -0.461 119.851 120.400 -0.146 0.000 2.488 172 K HA 0.489 4.811 4.320 0.003 0.000 0.255 172 K C -0.222 176.187 176.600 -0.319 0.000 1.036 172 K CA -0.259 55.979 56.287 -0.081 0.000 0.990 172 K CB 0.453 32.934 32.500 -0.030 0.000 1.304 172 K HN -0.038 nan 8.250 nan 0.000 0.505 173 Y N -0.756 119.277 120.300 -0.444 0.000 2.549 173 Y HA 0.568 5.120 4.550 0.002 0.000 0.339 173 Y C -0.242 175.121 175.900 -0.896 0.000 1.053 173 Y CA -0.790 56.883 58.100 -0.712 0.000 1.105 173 Y CB 2.188 40.043 38.460 -1.008 0.000 1.258 173 Y HN 0.589 nan 8.280 nan 0.000 0.478 174 A N 0.949 123.611 122.820 -0.262 0.000 2.469 174 A HA 1.000 5.322 4.320 0.003 0.000 0.299 174 A C -1.444 176.306 177.584 0.277 0.000 1.098 174 A CA -0.212 51.854 52.037 0.049 0.000 0.737 174 A CB 1.470 20.498 19.000 0.047 0.000 1.312 174 A HN 1.063 nan 8.150 nan 0.000 0.414 175 A N 0.013 123.049 122.820 0.359 0.000 2.610 175 A HA 0.888 5.210 4.320 0.003 0.000 0.291 175 A C -0.518 177.164 177.584 0.164 0.000 1.086 175 A CA 0.162 52.361 52.037 0.269 0.000 0.677 175 A CB 0.994 20.179 19.000 0.308 0.000 1.278 175 A HN 2.306 nan 8.150 nan 0.000 0.414 176 S N -0.341 115.434 115.700 0.125 0.000 2.564 176 S HA 0.869 5.341 4.470 0.003 0.000 0.274 176 S C -0.647 173.975 174.600 0.037 0.000 1.124 176 S CA -0.437 57.780 58.200 0.028 0.000 0.869 176 S CB 1.709 64.905 63.200 -0.007 0.000 1.105 176 S HN 1.719 nan 8.310 nan 0.000 0.472 177 S N 0.562 116.227 115.700 -0.057 0.000 2.538 177 S HA 0.734 5.205 4.470 0.003 0.000 0.288 177 S C -2.052 172.578 174.600 0.049 0.000 1.108 177 S CA -0.539 57.749 58.200 0.146 0.000 0.971 177 S CB 0.619 64.008 63.200 0.315 0.000 1.041 177 S HN 0.623 nan 8.310 nan 0.000 0.483 178 Y N 2.809 123.230 120.300 0.201 0.000 2.376 178 Y HA 0.639 5.191 4.550 0.002 0.000 0.340 178 Y C -0.454 175.271 175.900 -0.292 0.000 0.965 178 Y CA -0.952 57.153 58.100 0.007 0.000 1.078 178 Y CB 1.735 40.180 38.460 -0.025 0.000 1.193 178 Y HN 0.530 nan 8.280 nan 0.000 0.452 179 L N 2.905 123.832 121.223 -0.493 0.000 2.319 179 L HA 0.595 4.937 4.340 0.003 0.000 0.281 179 L C -0.702 175.912 176.870 -0.427 0.000 1.005 179 L CA -0.247 54.132 54.840 -0.768 0.000 0.828 179 L CB 1.197 42.316 42.059 -1.566 0.000 1.227 179 L HN 0.505 nan 8.230 nan 0.000 0.415 180 S N 6.154 121.686 115.700 -0.280 0.000 2.475 180 S HA 0.743 5.215 4.470 0.003 0.000 0.281 180 S C -0.297 174.195 174.600 -0.180 0.000 1.198 180 S CA -0.407 57.676 58.200 -0.195 0.000 1.063 180 S CB 0.483 63.606 63.200 -0.129 0.000 0.972 180 S HN 0.560 nan 8.310 nan 0.000 0.486 181 L N 1.850 122.973 121.223 -0.166 0.000 2.303 181 L HA 0.612 4.954 4.340 0.003 0.000 0.256 181 L C 0.536 177.382 176.870 -0.040 0.000 1.034 181 L CA -1.119 53.664 54.840 -0.095 0.000 0.832 181 L CB 2.029 44.017 42.059 -0.117 0.000 1.403 181 L HN 0.581 nan 8.230 nan 0.000 0.419 182 T N -3.346 111.220 114.554 0.021 0.000 2.904 182 T HA 0.277 4.628 4.350 0.003 0.000 0.290 182 T C -2.118 172.638 174.700 0.092 0.000 1.018 182 T CA -1.678 60.447 62.100 0.041 0.000 1.075 182 T CB 1.447 70.347 68.868 0.052 0.000 0.986 182 T HN 0.291 nan 8.240 nan 0.000 0.523 183 P HA -0.103 nan 4.420 nan 0.000 0.216 183 P C 1.219 178.636 177.300 0.195 0.000 1.150 183 P CA 1.065 64.260 63.100 0.160 0.000 0.843 183 P CB 0.074 31.838 31.700 0.107 0.000 0.787 184 E N -0.567 119.711 120.200 0.129 0.000 2.077 184 E HA -0.192 4.159 4.350 0.003 0.000 0.193 184 E C 2.153 178.838 176.600 0.141 0.000 0.989 184 E CA 1.228 57.693 56.400 0.107 0.000 0.800 184 E CB -0.787 28.955 29.700 0.071 0.000 0.746 184 E HN 0.395 nan 8.360 nan 0.000 0.452 185 Q N -0.580 119.333 119.800 0.189 0.000 2.079 185 Q HA -0.139 4.202 4.340 0.003 0.000 0.200 185 Q C 1.974 178.239 176.000 0.443 0.000 0.974 185 Q CA 1.161 57.141 55.803 0.295 0.000 0.840 185 Q CB -0.362 28.543 28.738 0.279 0.000 0.898 185 Q HN 0.511 nan 8.270 nan 0.000 0.430 186 W N 1.947 123.339 121.300 0.152 0.000 2.358 186 W HA -0.206 4.455 4.660 0.002 0.000 0.303 186 W C 1.061 177.708 176.519 0.213 0.000 1.208 186 W CA 1.179 58.610 57.345 0.144 0.000 1.274 186 W CB 0.098 29.560 29.460 0.003 0.000 1.138 186 W HN 0.034 nan 8.180 nan 0.000 0.515 187 K N 0.258 120.651 120.400 -0.012 0.000 2.366 187 K HA -0.085 4.236 4.320 0.003 0.000 0.198 187 K C 2.060 178.591 176.600 -0.114 0.000 1.044 187 K CA 1.427 57.614 56.287 -0.166 0.000 0.973 187 K CB -0.134 32.350 32.500 -0.026 0.000 0.767 187 K HN 0.069 nan 8.250 nan 0.000 0.475 188 S N -0.229 115.451 115.700 -0.033 0.000 2.548 188 S HA 0.053 4.524 4.470 0.003 0.000 0.215 188 S C 0.472 174.922 174.600 -0.250 0.000 0.976 188 S CA -0.397 57.730 58.200 -0.121 0.000 0.908 188 S CB -0.096 63.028 63.200 -0.126 0.000 0.781 188 S HN 0.140 nan 8.310 nan 0.000 0.519 189 H N 1.037 120.072 119.070 -0.058 0.000 2.533 189 H HA 0.410 4.967 4.556 0.002 0.000 0.343 189 H C 0.419 175.649 175.328 -0.163 0.000 1.160 189 H CA -0.607 55.368 56.048 -0.121 0.000 1.218 189 H CB 1.614 31.241 29.762 -0.225 0.000 1.566 189 H HN 0.130 nan 8.280 nan 0.000 0.522 190 K N 0.756 121.143 120.400 -0.022 0.000 2.097 190 K HA -0.030 4.291 4.320 0.003 0.000 0.205 190 K C 0.484 177.048 176.600 -0.059 0.000 1.050 190 K CA 1.080 57.334 56.287 -0.056 0.000 0.938 190 K CB 0.239 32.714 32.500 -0.041 0.000 0.718 190 K HN 0.567 nan 8.250 nan 0.000 0.442 191 S N -1.452 114.215 115.700 -0.054 0.000 2.611 191 S HA 0.449 4.920 4.470 0.003 0.000 0.268 191 S C -1.607 172.964 174.600 -0.049 0.000 1.156 191 S CA -1.126 57.080 58.200 0.011 0.000 0.817 191 S CB 0.844 64.061 63.200 0.029 0.000 1.122 191 S HN 0.085 nan 8.310 nan 0.000 0.466 192 Y N 0.126 120.528 120.300 0.171 0.000 2.499 192 Y HA 0.736 5.287 4.550 0.002 0.000 0.347 192 Y C 0.091 176.120 175.900 0.216 0.000 0.987 192 Y CA -0.448 57.789 58.100 0.228 0.000 1.044 192 Y CB 2.824 41.509 38.460 0.375 0.000 1.245 192 Y HN 0.849 nan 8.280 nan 0.000 0.461 193 S N 1.309 117.199 115.700 0.317 0.000 2.526 193 S HA 0.495 4.967 4.470 0.003 0.000 0.293 193 S C -1.222 173.345 174.600 -0.055 0.000 1.092 193 S CA -0.835 57.437 58.200 0.119 0.000 0.980 193 S CB 1.139 64.354 63.200 0.024 0.000 1.048 193 S HN 0.758 nan 8.310 nan 0.000 0.483 194 c N 2.886 121.253 118.600 -0.388 0.000 2.264 194 c HA 0.665 5.237 4.570 0.003 0.000 0.324 194 c C -0.445 173.338 174.090 -0.512 0.000 1.267 194 c CA -0.664 55.111 56.329 -0.924 0.000 1.618 194 c CB -0.694 40.941 42.510 -1.457 0.000 2.278 194 c HN 0.849 nan 8.230 nan 0.000 0.499 195 Q N 3.293 122.834 119.800 -0.432 0.000 2.325 195 Q HA 0.613 4.955 4.340 0.003 0.000 0.262 195 Q C -0.899 174.954 176.000 -0.246 0.000 0.968 195 Q CA -0.463 55.188 55.803 -0.253 0.000 0.877 195 Q CB 2.342 30.983 28.738 -0.161 0.000 1.253 195 Q HN 0.753 nan 8.270 nan 0.000 0.448 196 V N 2.718 122.508 119.914 -0.207 0.000 2.378 196 V HA 0.338 4.460 4.120 0.003 0.000 0.288 196 V C -0.182 175.827 176.094 -0.142 0.000 1.016 196 V CA -0.555 61.626 62.300 -0.199 0.000 0.840 196 V CB 1.771 33.459 31.823 -0.226 0.000 0.994 196 V HN 0.740 nan 8.190 nan 0.000 0.431 197 T N 4.743 119.222 114.554 -0.123 0.000 2.771 197 T HA 0.431 4.782 4.350 0.003 0.000 0.281 197 T C -0.600 174.066 174.700 -0.057 0.000 0.982 197 T CA -0.214 61.838 62.100 -0.080 0.000 0.978 197 T CB 0.291 69.115 68.868 -0.074 0.000 0.930 197 T HN 0.742 nan 8.240 nan 0.000 0.447 198 H N 3.148 122.130 119.070 -0.146 0.000 2.924 198 H HA 0.143 4.700 4.556 0.003 0.000 0.333 198 H C -0.476 174.803 175.328 -0.083 0.000 0.979 198 H CA -0.450 55.510 56.048 -0.147 0.000 1.326 198 H CB 0.767 30.427 29.762 -0.170 0.000 1.600 198 H HN 0.629 nan 8.280 nan 0.000 0.520 199 E N 2.984 122.920 120.200 -0.440 0.000 2.269 199 E HA -0.204 4.148 4.350 0.003 0.000 0.223 199 E C 0.695 177.200 176.600 -0.158 0.000 1.244 199 E CA 1.330 57.531 56.400 -0.332 0.000 0.713 199 E CB -1.673 27.769 29.700 -0.431 0.000 1.178 199 E HN 1.162 nan 8.360 nan 0.000 0.370 204 T N 4.141 118.676 114.554 -0.031 0.000 2.792 204 T HA 0.692 5.044 4.350 0.003 0.000 0.280 204 T C -0.006 174.662 174.700 -0.052 0.000 0.990 204 T CA -0.482 61.589 62.100 -0.049 0.000 0.960 204 T CB 1.215 70.051 68.868 -0.053 0.000 0.939 204 T HN 1.145 nan 8.240 nan 0.000 0.439 205 V N 0.756 120.628 119.914 -0.070 0.000 3.046 205 V HA 0.880 5.002 4.120 0.003 0.000 0.316 205 V C -0.776 175.258 176.094 -0.100 0.000 1.104 205 V CA -1.058 61.198 62.300 -0.072 0.000 1.006 205 V CB 2.178 33.962 31.823 -0.066 0.000 1.058 205 V HN 0.925 nan 8.190 nan 0.000 0.440 206 E N 1.451 121.596 120.200 -0.092 0.000 2.308 206 E HA 0.544 4.895 4.350 0.003 0.000 0.275 206 E C -1.606 174.936 176.600 -0.097 0.000 0.890 206 E CA -0.935 55.401 56.400 -0.108 0.000 0.754 206 E CB 2.286 31.937 29.700 -0.081 0.000 1.207 206 E HN 0.719 nan 8.360 nan 0.000 0.426 207 K N 1.900 122.229 120.400 -0.119 0.000 2.318 207 K HA 0.552 4.874 4.320 0.003 0.000 0.249 207 K C -1.036 175.535 176.600 -0.047 0.000 0.942 207 K CA -0.768 55.467 56.287 -0.086 0.000 0.808 207 K CB 2.170 34.604 32.500 -0.110 0.000 1.189 207 K HN 0.590 nan 8.250 nan 0.000 0.428 208 T N 0.517 115.073 114.554 0.003 0.000 2.893 208 T HA 0.556 4.907 4.350 0.003 0.000 0.293 208 T C -0.598 174.169 174.700 0.113 0.000 1.027 208 T CA -0.766 61.375 62.100 0.068 0.000 0.988 208 T CB 1.681 70.578 68.868 0.049 0.000 1.043 208 T HN 0.403 nan 8.240 nan 0.000 0.461 209 V N -0.821 119.224 119.914 0.217 0.000 3.040 209 V HA 1.081 5.203 4.120 0.003 0.000 0.312 209 V C -0.911 175.380 176.094 0.328 0.000 1.115 209 V CA -1.337 61.131 62.300 0.280 0.000 0.998 209 V CB 1.565 33.606 31.823 0.363 0.000 1.042 209 V HN 1.203 nan 8.190 nan 0.000 0.433 210 A N 2.414 125.392 122.820 0.263 0.000 2.486 210 A HA 0.924 5.246 4.320 0.003 0.000 0.300 210 A C -2.032 175.510 177.584 -0.071 0.000 1.048 210 A CA -1.420 50.637 52.037 0.034 0.000 0.696 210 A CB 1.753 20.756 19.000 0.005 0.000 1.278 210 A HN 0.690 nan 8.150 nan 0.000 0.405 211 P HA -0.071 nan 4.420 nan 0.000 0.219 211 P C 0.883 178.121 177.300 -0.103 0.000 1.146 211 P CA 1.168 63.958 63.100 -0.517 0.000 0.808 211 P CB -0.233 30.881 31.700 -0.978 0.000 0.779 212 T N 0.000 114.497 114.554 -0.095 0.000 3.816 212 T HA 0.000 4.352 4.350 0.003 0.000 0.228 212 T CA 0.000 62.086 62.100 -0.023 0.000 1.349 212 T CB 0.000 68.853 68.868 -0.025 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658