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 3a57_1_A DATA FIRST_RESID 12 DATA SEQUENCE GSDEILFVVR DTTFNTNAPV NVEVSDFWTN RNVKRKPYKD VYGQSVFTTS DATA SEQUENCE GTKWLTSYMT VNINDKDYTM AAVSGYKHGH SAVFVKSDQV QLQHSYDSVA DATA SEQUENCE SFVGEDEDSI PSKMYLDETP EYFVNVEAYE SGSGNILVMc ISNKESFFEc DATA SEQUENCE KHQQ 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 12 G C 0.000 174.901 174.900 0.001 0.000 0.946 12 G CA 0.000 45.127 45.100 0.045 0.000 0.502 13 S N -0.225 115.452 115.700 -0.038 0.000 2.745 13 S HA 0.848 5.319 4.470 0.001 0.000 0.306 13 S C -1.557 172.982 174.600 -0.102 0.000 1.137 13 S CA -0.515 57.650 58.200 -0.059 0.000 0.900 13 S CB 2.726 65.900 63.200 -0.043 0.000 1.176 13 S HN 0.220 nan 8.310 nan 0.000 0.520 14 D N -0.090 120.244 120.400 -0.110 0.000 2.665 14 D HA 0.389 5.029 4.640 0.001 0.000 0.287 14 D C -1.713 174.505 176.300 -0.136 0.000 1.266 14 D CA -0.417 53.499 54.000 -0.141 0.000 0.830 14 D CB 1.868 42.555 40.800 -0.189 0.000 1.356 14 D HN 0.517 nan 8.370 nan 0.000 0.437 15 E N 0.866 120.971 120.200 -0.158 0.000 2.293 15 E HA 0.640 4.990 4.350 0.001 0.000 0.270 15 E C -1.146 175.323 176.600 -0.218 0.000 0.879 15 E CA -0.611 55.686 56.400 -0.172 0.000 0.756 15 E CB 1.422 31.026 29.700 -0.159 0.000 1.208 15 E HN 0.378 nan 8.360 nan 0.000 0.428 16 I N 4.956 125.379 120.570 -0.245 0.000 2.478 16 I HA 0.330 4.501 4.170 0.001 0.000 0.287 16 I C -0.936 174.931 176.117 -0.415 0.000 1.042 16 I CA -0.744 60.343 61.300 -0.355 0.000 1.067 16 I CB 1.788 39.603 38.000 -0.308 0.000 1.233 16 I HN 0.454 nan 8.210 nan 0.000 0.431 17 L N 6.616 127.548 121.223 -0.485 0.000 2.313 17 L HA 0.616 4.956 4.340 0.001 0.000 0.283 17 L C -1.447 175.139 176.870 -0.474 0.000 1.013 17 L CA -0.267 54.357 54.840 -0.359 0.000 0.816 17 L CB 1.171 43.081 42.059 -0.249 0.000 1.236 17 L HN 0.356 nan 8.230 nan 0.000 0.419 18 F N 4.312 124.218 119.950 -0.074 0.000 2.458 18 F HA 0.613 5.141 4.527 0.001 0.000 0.336 18 F C -0.282 175.535 175.800 0.029 0.000 1.114 18 F CA -0.749 57.263 58.000 0.019 0.000 0.987 18 F CB 1.983 41.074 39.000 0.151 0.000 1.130 18 F HN 0.015 nan 8.300 nan 0.000 0.458 19 V N 4.049 124.063 119.914 0.166 0.000 2.588 19 V HA 0.496 4.616 4.120 0.001 0.000 0.304 19 V C -0.975 175.186 176.094 0.112 0.000 1.042 19 V CA -0.939 61.426 62.300 0.107 0.000 0.877 19 V CB 2.094 33.949 31.823 0.052 0.000 0.996 19 V HN 0.538 nan 8.190 nan 0.000 0.425 20 V N 6.683 126.650 119.914 0.087 0.000 2.384 20 V HA 0.618 4.738 4.120 0.001 0.000 0.287 20 V C -0.266 175.844 176.094 0.028 0.000 1.020 20 V CA -0.447 61.892 62.300 0.064 0.000 0.850 20 V CB 1.438 33.299 31.823 0.063 0.000 0.987 20 V HN 0.912 nan 8.190 nan 0.000 0.436 21 R N 4.512 125.026 120.500 0.023 0.000 2.310 21 R HA 0.411 4.751 4.340 0.001 0.000 0.324 21 R C -1.323 174.983 176.300 0.010 0.000 0.955 21 R CA -0.649 55.452 56.100 0.001 0.000 0.830 21 R CB 1.614 31.925 30.300 0.019 0.000 1.154 21 R HN 0.738 nan 8.270 nan 0.000 0.458 22 D N 2.220 122.614 120.400 -0.010 0.000 2.485 22 D HA 0.018 4.659 4.640 0.001 0.000 0.221 22 D C 1.086 177.469 176.300 0.139 0.000 1.112 22 D CA -0.363 53.661 54.000 0.041 0.000 0.911 22 D CB 1.190 42.004 40.800 0.024 0.000 1.019 22 D HN 0.576 nan 8.370 nan 0.000 0.516 23 T N -0.660 113.981 114.554 0.145 0.000 3.113 23 T HA -0.146 4.205 4.350 0.001 0.000 0.263 23 T C 1.640 176.439 174.700 0.166 0.000 1.143 23 T CA 1.204 63.419 62.100 0.192 0.000 1.090 23 T CB -0.399 68.539 68.868 0.117 0.000 0.922 23 T HN 0.341 nan 8.240 nan 0.000 0.521 24 T N -0.058 114.584 114.554 0.148 0.000 3.113 24 T HA 0.062 4.413 4.350 0.001 0.000 0.256 24 T C 1.538 176.257 174.700 0.033 0.000 1.131 24 T CA 0.208 62.361 62.100 0.088 0.000 1.074 24 T CB -1.070 67.858 68.868 0.101 0.000 0.944 24 T HN 0.613 nan 8.240 nan 0.000 0.516 25 F N 3.113 123.023 119.950 -0.066 0.000 2.333 25 F HA 0.088 4.616 4.527 0.001 0.000 0.300 25 F C 1.333 177.088 175.800 -0.075 0.000 1.083 25 F CA 0.747 58.677 58.000 -0.116 0.000 1.395 25 F CB -0.654 38.145 39.000 -0.334 0.000 1.056 25 F HN 0.264 nan 8.300 nan 0.000 0.529 26 N N 0.422 118.496 118.700 -1.044 0.000 2.282 26 N HA 0.092 4.833 4.740 0.001 0.000 0.240 26 N C -0.073 175.231 175.510 -0.344 0.000 1.182 26 N CA 0.324 52.876 53.050 -0.830 0.000 0.874 26 N CB -0.789 37.001 38.487 -1.163 0.000 1.126 26 N HN 0.413 nan 8.380 nan 0.000 0.516 27 T N -3.070 111.361 114.554 -0.204 0.000 2.910 27 T HA 0.349 4.700 4.350 0.001 0.000 0.279 27 T C 0.924 175.598 174.700 -0.043 0.000 0.989 27 T CA -0.597 61.452 62.100 -0.086 0.000 0.968 27 T CB 1.060 69.913 68.868 -0.025 0.000 1.135 27 T HN -0.206 nan 8.240 nan 0.000 0.562 28 N N 0.543 119.235 118.700 -0.012 0.000 2.309 28 N HA 0.059 4.800 4.740 0.001 0.000 0.182 28 N C 0.663 176.182 175.510 0.015 0.000 1.018 28 N CA 1.001 54.053 53.050 0.003 0.000 0.876 28 N CB -0.291 38.202 38.487 0.010 0.000 0.972 28 N HN 0.833 nan 8.380 nan 0.000 0.434 29 A N 1.274 124.108 122.820 0.024 0.000 3.204 29 A HA 0.405 4.726 4.320 0.001 0.000 0.327 29 A C -2.486 175.128 177.584 0.049 0.000 0.998 29 A CA -1.247 50.813 52.037 0.038 0.000 0.891 29 A CB 0.481 19.506 19.000 0.042 0.000 1.061 29 A HN -0.083 nan 8.150 nan 0.000 0.478 30 P HA 0.288 nan 4.420 nan 0.000 0.269 30 P C 0.394 177.735 177.300 0.068 0.000 1.215 30 P CA 0.061 63.198 63.100 0.060 0.000 0.780 30 P CB 1.027 32.770 31.700 0.071 0.000 0.898 31 V N -0.508 119.445 119.914 0.065 0.000 3.096 31 V HA 0.532 4.653 4.120 0.001 0.000 0.319 31 V C -0.030 176.079 176.094 0.026 0.000 1.082 31 V CA -0.901 61.424 62.300 0.041 0.000 1.022 31 V CB 1.283 33.112 31.823 0.010 0.000 1.103 31 V HN 0.299 nan 8.190 nan 0.000 0.455 32 N N 1.726 120.429 118.700 0.006 0.000 2.437 32 N HA 0.467 5.208 4.740 0.001 0.000 0.243 32 N C -0.881 174.620 175.510 -0.015 0.000 1.041 32 N CA -0.059 53.000 53.050 0.015 0.000 0.940 32 N CB 1.340 39.841 38.487 0.024 0.000 1.133 32 N HN 0.627 nan 8.380 nan 0.000 0.506 33 V N 2.296 122.212 119.914 0.004 0.000 2.448 33 V HA 0.427 4.548 4.120 0.001 0.000 0.295 33 V C 0.111 176.214 176.094 0.015 0.000 1.025 33 V CA -0.714 61.583 62.300 -0.006 0.000 0.859 33 V CB 1.628 33.447 31.823 -0.006 0.000 0.988 33 V HN 0.653 nan 8.190 nan 0.000 0.431 34 E N 3.398 123.602 120.200 0.007 0.000 2.383 34 E HA 0.634 4.985 4.350 0.001 0.000 0.275 34 E C -1.796 174.806 176.600 0.004 0.000 0.918 34 E CA -0.937 55.462 56.400 -0.002 0.000 0.764 34 E CB 2.368 32.060 29.700 -0.013 0.000 1.252 34 E HN 0.249 nan 8.360 nan 0.000 0.449 35 V N 3.080 122.990 119.914 -0.007 0.000 2.405 35 V HA 0.047 4.167 4.120 0.001 0.000 0.264 35 V C 1.117 177.225 176.094 0.024 0.000 1.048 35 V CA 0.602 62.912 62.300 0.016 0.000 0.966 35 V CB 0.646 32.469 31.823 0.001 0.000 1.015 35 V HN 0.848 nan 8.190 nan 0.000 0.477 36 S N 1.962 117.681 115.700 0.031 0.000 2.524 36 S HA 0.165 4.636 4.470 0.001 0.000 0.216 36 S C 0.282 174.887 174.600 0.008 0.000 0.987 36 S CA -0.023 58.183 58.200 0.011 0.000 0.909 36 S CB 0.223 63.424 63.200 0.002 0.000 0.781 36 S HN 0.744 nan 8.310 nan 0.000 0.521 37 D N -0.408 120.018 120.400 0.042 0.000 2.683 37 D HA 0.559 5.200 4.640 0.001 0.000 0.246 37 D C -1.715 174.567 176.300 -0.030 0.000 1.238 37 D CA -0.695 53.301 54.000 -0.007 0.000 0.759 37 D CB 1.653 42.527 40.800 0.123 0.000 1.349 37 D HN 0.200 nan 8.370 nan 0.000 0.426 38 F N -0.111 119.628 119.950 -0.352 0.000 2.703 38 F HA 0.785 5.313 4.527 0.001 0.000 0.308 38 F C -2.018 173.349 175.800 -0.721 0.000 1.126 38 F CA -1.058 56.466 58.000 -0.793 0.000 0.959 38 F CB 1.052 39.306 39.000 -1.244 0.000 1.297 38 F HN 0.404 nan 8.300 nan 0.000 0.441 39 W N 1.544 122.354 121.300 -0.817 0.000 3.298 39 W HA 0.612 5.272 4.660 0.001 0.000 0.302 39 W C -2.006 174.471 176.519 -0.070 0.000 1.255 39 W CA -0.507 56.506 57.345 -0.553 0.000 1.196 39 W CB 1.988 30.938 29.460 -0.850 0.000 1.364 39 W HN 0.956 nan 8.180 nan 0.000 0.566 40 T N 2.677 116.751 114.554 -0.799 0.000 2.883 40 T HA 0.227 4.578 4.350 0.001 0.000 0.301 40 T C 0.276 174.011 174.700 -1.610 0.000 1.158 40 T CA -0.300 61.265 62.100 -0.892 0.000 1.007 40 T CB 1.051 69.711 68.868 -0.347 0.000 1.186 40 T HN 0.576 nan 8.240 nan 0.000 0.499 41 N N 2.091 120.147 118.700 -1.074 0.000 2.336 41 N HA 0.095 4.835 4.740 0.001 0.000 0.189 41 N C 0.652 176.017 175.510 -0.243 0.000 1.113 41 N CA -0.002 52.674 53.050 -0.624 0.000 0.858 41 N CB 0.157 38.586 38.487 -0.096 0.000 0.970 41 N HN 0.318 nan 8.380 nan 0.000 0.471 42 R N 0.331 120.686 120.500 -0.242 0.000 2.721 42 R HA 0.357 4.698 4.340 0.001 0.000 0.104 42 R C -0.333 175.890 176.300 -0.129 0.000 1.052 42 R CA -0.459 55.568 56.100 -0.121 0.000 0.852 42 R CB -0.803 29.454 30.300 -0.072 0.000 0.799 42 R HN 0.079 nan 8.270 nan 0.000 0.373 43 N N 1.119 119.757 118.700 -0.104 0.000 2.421 43 N HA 0.253 4.994 4.740 0.001 0.000 0.285 43 N C -0.737 174.717 175.510 -0.093 0.000 1.027 43 N CA -0.337 52.665 53.050 -0.080 0.000 0.918 43 N CB 2.169 40.622 38.487 -0.057 0.000 1.152 43 N HN 0.053 nan 8.380 nan 0.000 0.485 44 V N 3.133 123.021 119.914 -0.042 0.000 2.432 44 V HA 0.149 4.269 4.120 0.001 0.000 0.271 44 V C 1.356 177.442 176.094 -0.012 0.000 1.046 44 V CA -0.075 62.225 62.300 -0.000 0.000 0.945 44 V CB 1.018 32.932 31.823 0.151 0.000 0.992 44 V HN 0.611 nan 8.190 nan 0.000 0.471 45 K N 3.518 123.885 120.400 -0.056 0.000 2.308 45 K HA 0.263 4.583 4.320 0.001 0.000 0.197 45 K C 0.824 177.413 176.600 -0.019 0.000 1.049 45 K CA 0.213 56.474 56.287 -0.045 0.000 0.991 45 K CB 0.666 33.120 32.500 -0.076 0.000 0.836 45 K HN 0.495 nan 8.250 nan 0.000 0.500 46 R N 1.182 121.679 120.500 -0.005 0.000 2.535 46 R HA 0.195 4.535 4.340 0.001 0.000 0.274 46 R C -1.655 174.689 176.300 0.073 0.000 1.090 46 R CA -0.475 55.637 56.100 0.020 0.000 0.930 46 R CB 1.428 31.728 30.300 -0.001 0.000 1.223 46 R HN -0.146 nan 8.270 nan 0.000 0.441 47 K N 4.430 124.837 120.400 0.012 0.000 2.130 47 K HA 0.421 4.742 4.320 0.001 0.000 0.268 47 K C -2.302 174.175 176.600 -0.204 0.000 0.983 47 K CA -1.849 54.347 56.287 -0.152 0.000 0.893 47 K CB 1.605 34.046 32.500 -0.099 0.000 1.066 47 K HN 0.374 nan 8.250 nan 0.000 0.450 48 P HA 0.001 nan 4.420 nan 0.000 0.285 48 P C -1.208 176.023 177.300 -0.116 0.000 1.259 48 P CA -0.357 62.604 63.100 -0.231 0.000 0.794 48 P CB 0.453 31.955 31.700 -0.331 0.000 0.940 49 Y N 3.142 123.390 120.300 -0.086 0.000 2.465 49 Y HA 0.013 4.564 4.550 0.001 0.000 0.331 49 Y C 1.879 177.769 175.900 -0.017 0.000 1.102 49 Y CA 0.322 58.401 58.100 -0.036 0.000 1.358 49 Y CB 0.737 39.189 38.460 -0.014 0.000 1.213 49 Y HN 0.445 nan 8.280 nan 0.000 0.525 50 K N 2.493 122.517 120.400 -0.626 0.000 2.025 50 K HA -0.118 4.203 4.320 0.001 0.000 0.207 50 K C -0.246 176.184 176.600 -0.283 0.000 1.049 50 K CA 1.603 57.674 56.287 -0.359 0.000 0.933 50 K CB 0.059 32.369 32.500 -0.317 0.000 0.714 50 K HN 0.664 nan 8.250 nan 0.000 0.438 51 D N 2.218 122.344 120.400 -0.457 0.000 2.563 51 D HA 0.072 4.713 4.640 0.001 0.000 0.222 51 D C -0.826 175.592 176.300 0.198 0.000 1.145 51 D CA -0.080 53.883 54.000 -0.061 0.000 1.001 51 D CB 0.784 41.589 40.800 0.007 0.000 1.049 51 D HN -0.084 nan 8.370 nan 0.000 0.515 52 V N 2.358 122.352 119.914 0.134 0.000 2.583 52 V HA -0.203 3.918 4.120 0.001 0.000 0.302 52 V C 0.074 176.286 176.094 0.195 0.000 1.033 52 V CA 0.505 62.904 62.300 0.164 0.000 1.194 52 V CB -0.473 31.389 31.823 0.065 0.000 0.879 52 V HN 0.338 nan 8.190 nan 0.000 0.482 53 Y N 4.831 125.153 120.300 0.036 0.000 2.575 53 Y HA 0.574 5.124 4.550 0.000 0.000 0.326 53 Y C 0.947 176.660 175.900 -0.312 0.000 0.979 53 Y CA 0.193 58.248 58.100 -0.074 0.000 1.286 53 Y CB 0.815 39.248 38.460 -0.045 0.000 1.093 53 Y HN 0.857 nan 8.280 nan 0.000 0.501 54 G N 3.702 112.031 108.800 -0.783 0.000 3.078 54 G HA2 -0.340 3.620 3.960 0.001 0.000 0.227 54 G HA3 -0.340 3.620 3.960 0.001 0.000 0.227 54 G C 0.110 174.782 174.900 -0.381 0.000 1.306 54 G CA 0.759 45.275 45.100 -0.973 0.000 0.841 54 G HN 0.686 nan 8.290 nan 0.000 0.530 55 Q N -0.203 119.462 119.800 -0.224 0.000 2.352 55 Q HA 0.612 4.952 4.340 0.001 0.000 0.270 55 Q C -1.450 174.539 176.000 -0.017 0.000 1.006 55 Q CA -0.252 55.496 55.803 -0.091 0.000 0.880 55 Q CB 1.704 30.391 28.738 -0.085 0.000 1.392 55 Q HN 0.410 nan 8.270 nan 0.000 0.401 56 S N 1.166 116.877 115.700 0.019 0.000 2.568 56 S HA 0.803 5.274 4.470 0.001 0.000 0.293 56 S C -1.365 173.264 174.600 0.048 0.000 1.089 56 S CA -0.574 57.654 58.200 0.047 0.000 0.945 56 S CB 2.026 65.263 63.200 0.061 0.000 1.077 56 S HN 0.414 nan 8.310 nan 0.000 0.485 57 V N 2.813 122.756 119.914 0.047 0.000 2.686 57 V HA 0.570 4.690 4.120 0.001 0.000 0.306 57 V C -1.570 174.586 176.094 0.105 0.000 1.065 57 V CA -0.663 61.680 62.300 0.072 0.000 0.894 57 V CB 1.613 33.457 31.823 0.035 0.000 1.004 57 V HN 0.817 nan 8.190 nan 0.000 0.424 58 F N 3.378 123.308 119.950 -0.033 0.000 2.477 58 F HA 0.779 5.307 4.527 0.001 0.000 0.335 58 F C -0.055 175.776 175.800 0.053 0.000 1.130 58 F CA -0.482 57.468 58.000 -0.085 0.000 0.948 58 F CB 1.968 40.871 39.000 -0.162 0.000 1.154 58 F HN 0.475 nan 8.300 nan 0.000 0.439 59 T N 4.315 118.735 114.554 -0.223 0.000 2.807 59 T HA 0.605 4.955 4.350 0.001 0.000 0.279 59 T C -0.294 174.121 174.700 -0.476 0.000 0.993 59 T CA -0.592 61.324 62.100 -0.306 0.000 0.970 59 T CB 1.365 70.142 68.868 -0.151 0.000 0.950 59 T HN 0.736 nan 8.240 nan 0.000 0.441 60 T N -0.428 113.857 114.554 -0.447 0.000 2.907 60 T HA 0.878 5.229 4.350 0.001 0.000 0.292 60 T C -0.588 173.981 174.700 -0.219 0.000 1.043 60 T CA -0.816 61.063 62.100 -0.368 0.000 1.003 60 T CB 1.827 70.446 68.868 -0.415 0.000 1.084 60 T HN 0.749 nan 8.240 nan 0.000 0.483 61 S N -0.077 115.523 115.700 -0.166 0.000 2.567 61 S HA 0.943 5.414 4.470 0.001 0.000 0.270 61 S C -0.166 174.378 174.600 -0.094 0.000 1.152 61 S CA -0.255 57.870 58.200 -0.125 0.000 0.835 61 S CB 1.247 64.380 63.200 -0.111 0.000 1.115 61 S HN 2.304 nan 8.310 nan 0.000 0.459 62 G N 0.647 109.402 108.800 -0.075 0.000 2.356 62 G HA2 0.451 4.411 3.960 0.001 0.000 0.288 62 G HA3 0.451 4.411 3.960 0.001 0.000 0.288 62 G C -0.423 174.460 174.900 -0.028 0.000 1.302 62 G CA -0.013 45.060 45.100 -0.045 0.000 0.887 62 G HN 1.869 nan 8.290 nan 0.000 0.521 63 T N -0.503 114.054 114.554 0.006 0.000 2.930 63 T HA 0.483 4.834 4.350 0.001 0.000 0.306 63 T C 0.444 175.179 174.700 0.057 0.000 1.045 63 T CA 0.150 62.270 62.100 0.033 0.000 1.134 63 T CB 0.819 69.724 68.868 0.062 0.000 0.961 63 T HN 0.615 nan 8.240 nan 0.000 0.545 64 K N 2.257 122.677 120.400 0.034 0.000 2.436 64 K HA 0.105 4.425 4.320 0.001 0.000 0.275 64 K C -0.479 176.292 176.600 0.285 0.000 0.999 64 K CA -0.203 56.102 56.287 0.029 0.000 0.980 64 K CB 0.383 32.770 32.500 -0.187 0.000 0.919 64 K HN 0.598 nan 8.250 nan 0.000 0.484 65 W N 3.528 124.948 121.300 0.201 0.000 2.311 65 W HA 0.219 4.880 4.660 0.001 0.000 0.310 65 W C -0.250 176.376 176.519 0.177 0.000 1.274 65 W CA -0.334 57.140 57.345 0.216 0.000 1.215 65 W CB 0.205 29.900 29.460 0.391 0.000 1.227 65 W HN 0.303 nan 8.180 nan 0.000 0.523 66 L N 4.993 126.342 121.223 0.210 0.000 2.313 66 L HA 0.672 5.012 4.340 0.001 0.000 0.283 66 L C 0.035 176.970 176.870 0.109 0.000 1.013 66 L CA -0.320 54.585 54.840 0.108 0.000 0.816 66 L CB 1.253 43.308 42.059 -0.007 0.000 1.236 66 L HN 0.392 nan 8.230 nan 0.000 0.419 67 T N 1.012 115.622 114.554 0.093 0.000 2.809 67 T HA 0.855 5.205 4.350 0.001 0.000 0.284 67 T C -0.351 174.448 174.700 0.165 0.000 0.992 67 T CA -0.546 61.630 62.100 0.127 0.000 0.957 67 T CB 1.145 70.048 68.868 0.059 0.000 0.942 67 T HN 0.585 nan 8.240 nan 0.000 0.439 68 S N 2.043 117.923 115.700 0.299 0.000 2.564 68 S HA 0.846 5.317 4.470 0.001 0.000 0.274 68 S C -1.621 173.270 174.600 0.485 0.000 1.124 68 S CA -0.974 57.425 58.200 0.331 0.000 0.869 68 S CB 1.413 64.808 63.200 0.325 0.000 1.105 68 S HN 1.014 nan 8.310 nan 0.000 0.472 69 Y N -0.789 119.580 120.300 0.116 0.000 2.656 69 Y HA 0.808 5.359 4.550 0.001 0.000 0.334 69 Y C -1.368 174.313 175.900 -0.366 0.000 1.179 69 Y CA -1.283 56.717 58.100 -0.166 0.000 1.050 69 Y CB 1.302 39.819 38.460 0.094 0.000 1.308 69 Y HN 0.696 nan 8.280 nan 0.000 0.456 70 M N 2.127 121.578 119.600 -0.249 0.000 2.446 70 M HA 0.670 5.150 4.480 0.001 0.000 0.294 70 M C -1.841 174.550 176.300 0.152 0.000 1.158 70 M CA -0.306 54.920 55.300 -0.124 0.000 0.899 70 M CB 2.502 34.979 32.600 -0.204 0.000 1.687 70 M HN 0.893 nan 8.290 nan 0.000 0.455 71 T N 3.383 118.036 114.554 0.165 0.000 2.807 71 T HA 0.642 4.993 4.350 0.001 0.000 0.279 71 T C -1.065 173.701 174.700 0.109 0.000 0.993 71 T CA -0.568 61.622 62.100 0.151 0.000 0.970 71 T CB 1.567 70.517 68.868 0.137 0.000 0.950 71 T HN 0.452 nan 8.240 nan 0.000 0.441 72 V N 3.964 123.956 119.914 0.130 0.000 2.448 72 V HA 0.445 4.566 4.120 0.001 0.000 0.295 72 V C 0.068 176.244 176.094 0.137 0.000 1.025 72 V CA -1.067 61.301 62.300 0.113 0.000 0.859 72 V CB 1.756 33.648 31.823 0.114 0.000 0.988 72 V HN 0.809 nan 8.190 nan 0.000 0.431 73 N N 4.976 123.721 118.700 0.075 0.000 2.422 73 N HA 0.481 5.222 4.740 0.001 0.000 0.266 73 N C -1.167 174.366 175.510 0.038 0.000 1.007 73 N CA -0.258 52.827 53.050 0.058 0.000 0.941 73 N CB 1.115 39.611 38.487 0.015 0.000 1.115 73 N HN 0.622 nan 8.380 nan 0.000 0.492 74 I N 2.931 123.534 120.570 0.055 0.000 2.411 74 I HA 0.160 4.330 4.170 0.001 0.000 0.284 74 I C -0.070 175.996 176.117 -0.085 0.000 1.012 74 I CA -0.784 60.442 61.300 -0.124 0.000 1.119 74 I CB 1.094 38.844 38.000 -0.416 0.000 1.261 74 I HN 0.436 nan 8.210 nan 0.000 0.448 75 N N 4.989 123.655 118.700 -0.057 0.000 2.707 75 N HA -0.232 4.509 4.740 0.001 0.000 0.253 75 N C -0.251 175.298 175.510 0.066 0.000 0.998 75 N CA 1.312 54.383 53.050 0.034 0.000 0.751 75 N CB -0.917 37.638 38.487 0.114 0.000 0.920 75 N HN 0.774 nan 8.380 nan 0.000 0.539 76 D N -3.100 117.320 120.400 0.034 0.000 3.070 76 D HA -0.177 4.464 4.640 0.001 0.000 0.210 76 D C -0.282 176.021 176.300 0.005 0.000 1.103 76 D CA 1.098 55.109 54.000 0.019 0.000 0.980 76 D CB -0.941 39.872 40.800 0.021 0.000 1.100 76 D HN 0.589 nan 8.370 nan 0.000 0.423 77 K N 0.726 121.136 120.400 0.017 0.000 2.270 77 K HA 0.355 4.675 4.320 0.001 0.000 0.255 77 K C -0.602 175.881 176.600 -0.194 0.000 0.936 77 K CA -0.734 55.496 56.287 -0.096 0.000 0.809 77 K CB 1.836 34.293 32.500 -0.071 0.000 1.131 77 K HN -0.140 nan 8.250 nan 0.000 0.427 78 D N 2.063 122.287 120.400 -0.292 0.000 2.198 78 D HA 0.221 4.861 4.640 0.001 0.000 0.245 78 D C -0.926 175.134 176.300 -0.400 0.000 1.079 78 D CA 0.031 53.902 54.000 -0.214 0.000 0.854 78 D CB 0.854 41.576 40.800 -0.130 0.000 1.148 78 D HN 0.302 nan 8.370 nan 0.000 0.456 79 Y N 0.462 120.779 120.300 0.028 0.000 2.331 79 Y HA 0.275 4.825 4.550 0.001 0.000 0.334 79 Y C 0.563 176.497 175.900 0.056 0.000 0.960 79 Y CA -0.678 57.454 58.100 0.053 0.000 1.130 79 Y CB 2.006 40.517 38.460 0.085 0.000 1.164 79 Y HN 0.021 nan 8.280 nan 0.000 0.458 80 T N 5.073 119.725 114.554 0.163 0.000 2.824 80 T HA 0.538 4.889 4.350 0.001 0.000 0.280 80 T C -0.228 174.615 174.700 0.238 0.000 0.995 80 T CA -0.717 61.460 62.100 0.127 0.000 1.009 80 T CB 0.652 69.461 68.868 -0.098 0.000 0.955 80 T HN 0.462 nan 8.240 nan 0.000 0.452 81 M N 2.881 122.658 119.600 0.295 0.000 2.205 81 M HA 0.681 5.161 4.480 0.001 0.000 0.344 81 M C -0.308 176.295 176.300 0.505 0.000 1.085 81 M CA -0.698 54.844 55.300 0.403 0.000 1.001 81 M CB 1.596 34.478 32.600 0.470 0.000 1.626 81 M HN 0.712 nan 8.290 nan 0.000 0.442 82 A N 2.664 125.811 122.820 0.545 0.000 2.498 82 A HA 1.020 5.341 4.320 0.001 0.000 0.298 82 A C -1.518 176.349 177.584 0.472 0.000 1.075 82 A CA -0.625 51.757 52.037 0.574 0.000 0.714 82 A CB 1.754 21.088 19.000 0.557 0.000 1.299 82 A HN 0.887 nan 8.150 nan 0.000 0.407 83 A N 0.337 123.433 122.820 0.460 0.000 2.549 83 A HA 0.740 5.060 4.320 0.001 0.000 0.297 83 A C -1.543 176.183 177.584 0.237 0.000 1.061 83 A CA -0.463 51.737 52.037 0.272 0.000 0.690 83 A CB 1.582 20.660 19.000 0.130 0.000 1.287 83 A HN 1.535 nan 8.150 nan 0.000 0.402 84 V N 1.191 121.212 119.914 0.178 0.000 2.525 84 V HA 0.614 4.735 4.120 0.001 0.000 0.299 84 V C 0.051 176.130 176.094 -0.025 0.000 1.034 84 V CA -0.471 61.936 62.300 0.178 0.000 0.863 84 V CB 1.798 33.843 31.823 0.370 0.000 0.999 84 V HN 0.954 nan 8.190 nan 0.000 0.423 85 S N 3.395 119.015 115.700 -0.134 0.000 2.422 85 S HA 0.858 5.329 4.470 0.001 0.000 0.308 85 S C 0.296 174.525 174.600 -0.618 0.000 1.097 85 S CA 0.458 58.427 58.200 -0.385 0.000 1.099 85 S CB 0.877 63.889 63.200 -0.313 0.000 0.976 85 S HN 1.158 nan 8.310 nan 0.000 0.471 86 G N 3.458 111.620 108.800 -1.063 0.000 2.894 86 G HA2 0.539 4.499 3.960 0.001 0.000 0.164 86 G HA3 0.539 4.499 3.960 0.001 0.000 0.164 86 G C -1.969 171.976 174.900 -1.591 0.000 1.180 86 G CA -0.380 43.566 45.100 -1.923 0.000 0.997 86 G HN 0.593 nan 8.290 nan 0.000 0.572 87 Y N -0.582 119.183 120.300 -0.893 0.000 2.553 87 Y HA 0.731 5.282 4.550 0.001 0.000 0.347 87 Y C -0.327 175.668 175.900 0.158 0.000 1.019 87 Y CA -0.846 57.139 58.100 -0.192 0.000 1.032 87 Y CB 2.899 41.356 38.460 -0.005 0.000 1.284 87 Y HN 0.462 nan 8.280 nan 0.000 0.466 88 K N 1.623 122.181 120.400 0.264 0.000 2.545 88 K HA 0.417 4.738 4.320 0.001 0.000 0.252 88 K C -0.950 175.707 176.600 0.095 0.000 0.948 88 K CA -0.471 55.901 56.287 0.143 0.000 0.827 88 K CB 0.246 32.829 32.500 0.138 0.000 1.128 88 K HN 0.685 nan 8.250 nan 0.000 0.429 89 H N 2.579 121.799 119.070 0.251 0.000 2.741 89 H HA -0.200 4.356 4.556 0.001 0.000 0.305 89 H C 0.815 176.265 175.328 0.203 0.000 1.169 89 H CA 1.579 57.746 56.048 0.199 0.000 1.144 89 H CB -1.579 28.290 29.762 0.178 0.000 1.397 89 H HN 1.122 nan 8.280 nan 0.000 0.409 90 G N -0.796 108.143 108.800 0.233 0.000 2.159 90 G HA2 -0.286 3.675 3.960 0.001 0.000 0.256 90 G HA3 -0.286 3.675 3.960 0.001 0.000 0.256 90 G C -0.013 174.790 174.900 -0.162 0.000 0.977 90 G CA 0.585 45.690 45.100 0.009 0.000 0.652 90 G HN 0.788 nan 8.290 nan 0.000 0.531 91 H N -0.320 118.904 119.070 0.257 0.000 2.797 91 H HA 0.577 5.133 4.556 0.001 0.000 0.372 91 H C 0.191 175.635 175.328 0.193 0.000 1.168 91 H CA -0.044 56.153 56.048 0.249 0.000 1.163 91 H CB 1.698 31.536 29.762 0.126 0.000 1.778 91 H HN 0.211 nan 8.280 nan 0.000 0.551 92 S N 0.867 116.665 115.700 0.164 0.000 2.558 92 S HA 0.365 4.836 4.470 0.001 0.000 0.293 92 S C -0.233 174.184 174.600 -0.304 0.000 1.292 92 S CA -0.036 57.982 58.200 -0.303 0.000 1.063 92 S CB -0.309 62.739 63.200 -0.254 0.000 0.831 92 S HN 0.741 nan 8.310 nan 0.000 0.499 93 A N 4.253 126.740 122.820 -0.556 0.000 2.574 93 A HA 0.686 5.007 4.320 0.001 0.000 0.297 93 A C -1.261 175.743 177.584 -0.966 0.000 1.062 93 A CA -0.667 50.998 52.037 -0.619 0.000 0.686 93 A CB 1.665 20.340 19.000 -0.541 0.000 1.285 93 A HN 0.813 nan 8.150 nan 0.000 0.403 94 V N 1.258 120.655 119.914 -0.862 0.000 2.604 94 V HA 0.746 4.866 4.120 0.001 0.000 0.305 94 V C -1.294 174.368 176.094 -0.721 0.000 1.043 94 V CA -0.393 61.447 62.300 -0.766 0.000 0.888 94 V CB 1.363 32.942 31.823 -0.408 0.000 0.995 94 V HN 0.693 nan 8.190 nan 0.000 0.429 95 F N 3.471 123.376 119.950 -0.076 0.000 2.551 95 F HA 0.846 5.373 4.527 0.001 0.000 0.316 95 F C -0.014 175.778 175.800 -0.012 0.000 1.089 95 F CA -1.064 56.915 58.000 -0.035 0.000 0.915 95 F CB 2.026 41.024 39.000 -0.004 0.000 1.186 95 F HN 0.404 nan 8.300 nan 0.000 0.456 96 V N -0.096 119.918 119.914 0.166 0.000 3.078 96 V HA 0.853 4.974 4.120 0.001 0.000 0.311 96 V C -1.251 174.882 176.094 0.065 0.000 1.138 96 V CA -0.986 61.384 62.300 0.117 0.000 1.007 96 V CB 2.144 34.012 31.823 0.074 0.000 1.045 96 V HN 0.876 nan 8.190 nan 0.000 0.432 97 K N 1.376 121.823 120.400 0.079 0.000 2.557 97 K HA 0.723 5.044 4.320 0.001 0.000 0.261 97 K C -1.419 175.312 176.600 0.218 0.000 0.932 97 K CA -0.267 56.010 56.287 -0.017 0.000 0.829 97 K CB 2.440 34.663 32.500 -0.461 0.000 1.358 97 K HN 0.995 nan 8.250 nan 0.000 0.430 98 S N 1.786 117.628 115.700 0.236 0.000 2.526 98 S HA 0.585 5.056 4.470 0.001 0.000 0.293 98 S C -1.569 173.258 174.600 0.378 0.000 1.092 98 S CA -0.712 57.700 58.200 0.354 0.000 0.980 98 S CB 1.746 65.097 63.200 0.251 0.000 1.048 98 S HN 0.712 nan 8.310 nan 0.000 0.483 99 D N 0.230 120.879 120.400 0.415 0.000 2.710 99 D HA 0.098 4.738 4.640 0.001 0.000 0.276 99 D C -1.530 174.909 176.300 0.232 0.000 1.267 99 D CA -0.492 53.711 54.000 0.338 0.000 0.772 99 D CB 1.325 42.375 40.800 0.416 0.000 1.299 99 D HN 0.441 nan 8.370 nan 0.000 0.421 100 Q N 1.520 121.415 119.800 0.159 0.000 2.534 100 Q HA 0.492 4.832 4.340 0.001 0.000 0.223 100 Q C -0.676 175.257 176.000 -0.111 0.000 1.239 100 Q CA -0.185 55.574 55.803 -0.073 0.000 0.936 100 Q CB -0.182 28.473 28.738 -0.138 0.000 1.457 100 Q HN 0.354 nan 8.270 nan 0.000 0.547 101 V N -0.175 119.645 119.914 -0.156 0.000 3.232 101 V HA 0.538 4.658 4.120 0.001 0.000 0.303 101 V C -1.475 174.463 176.094 -0.260 0.000 1.311 101 V CA -1.160 61.008 62.300 -0.220 0.000 1.061 101 V CB 2.235 33.864 31.823 -0.322 0.000 1.085 101 V HN 0.562 nan 8.190 nan 0.000 0.447 102 Q N 1.191 120.834 119.800 -0.263 0.000 2.301 102 Q HA 0.825 5.165 4.340 0.001 0.000 0.267 102 Q C -1.208 174.569 176.000 -0.372 0.000 1.035 102 Q CA -0.737 54.910 55.803 -0.259 0.000 0.856 102 Q CB 2.719 31.352 28.738 -0.175 0.000 1.337 102 Q HN 0.712 nan 8.270 nan 0.000 0.450 103 L N 0.292 121.246 121.223 -0.448 0.000 2.230 103 L HA 0.530 4.871 4.340 0.001 0.000 0.255 103 L C -0.485 176.198 176.870 -0.311 0.000 1.039 103 L CA -0.991 53.516 54.840 -0.554 0.000 0.846 103 L CB 2.006 43.416 42.059 -1.081 0.000 1.419 103 L HN 0.531 nan 8.230 nan 0.000 0.435 104 Q N -1.249 118.406 119.800 -0.241 0.000 2.416 104 Q HA 0.353 4.694 4.340 0.001 0.000 0.279 104 Q C -1.035 174.875 176.000 -0.152 0.000 1.101 104 Q CA -0.770 54.936 55.803 -0.162 0.000 0.830 104 Q CB 2.082 30.698 28.738 -0.205 0.000 1.402 104 Q HN 0.510 nan 8.270 nan 0.000 0.445 105 H N 0.869 119.605 119.070 -0.558 0.000 3.220 105 H HA 0.157 4.713 4.556 0.001 0.000 0.225 105 H C -0.315 174.206 175.328 -1.346 0.000 1.869 105 H CA -0.421 54.792 56.048 -1.390 0.000 1.428 105 H CB -0.136 28.999 29.762 -1.044 0.000 1.792 105 H HN 0.420 nan 8.280 nan 0.000 0.595 106 S N 0.119 115.199 115.700 -1.033 0.000 2.537 106 S HA 0.012 4.482 4.470 0.001 0.000 0.270 106 S C 0.351 174.961 174.600 0.017 0.000 1.142 106 S CA -1.011 56.960 58.200 -0.381 0.000 0.870 106 S CB 1.097 64.225 63.200 -0.120 0.000 1.112 106 S HN 0.427 nan 8.310 nan 0.000 0.466 107 Y N 2.072 122.536 120.300 0.272 0.000 2.114 107 Y HA -0.199 4.351 4.550 0.001 0.000 0.282 107 Y C 1.985 178.007 175.900 0.203 0.000 1.165 107 Y CA 2.601 60.914 58.100 0.355 0.000 1.148 107 Y CB -0.253 38.371 38.460 0.274 0.000 0.972 107 Y HN 0.935 nan 8.280 nan 0.000 0.504 108 D N -1.027 119.604 120.400 0.385 0.000 2.178 108 D HA -0.188 4.453 4.640 0.001 0.000 0.202 108 D C 2.370 178.742 176.300 0.119 0.000 0.974 108 D CA 1.343 55.491 54.000 0.247 0.000 0.841 108 D CB -0.323 40.576 40.800 0.165 0.000 0.953 108 D HN 0.324 nan 8.370 nan 0.000 0.478 109 S N -1.129 114.608 115.700 0.061 0.000 2.359 109 S HA -0.156 4.314 4.470 0.001 0.000 0.224 109 S C 1.993 176.623 174.600 0.049 0.000 1.035 109 S CA 1.631 59.832 58.200 0.001 0.000 1.018 109 S CB -0.412 62.732 63.200 -0.092 0.000 0.876 109 S HN 0.175 nan 8.310 nan 0.000 0.448 110 V N 1.920 121.893 119.914 0.099 0.000 2.283 110 V HA -0.019 4.102 4.120 0.001 0.000 0.243 110 V C 2.899 179.093 176.094 0.165 0.000 1.039 110 V CA 1.667 64.074 62.300 0.179 0.000 1.016 110 V CB -1.412 30.598 31.823 0.312 0.000 0.650 110 V HN 0.606 nan 8.190 nan 0.000 0.449 111 A N -0.300 122.550 122.820 0.051 0.000 1.933 111 A HA -0.177 4.144 4.320 0.001 0.000 0.218 111 A C 2.456 180.084 177.584 0.074 0.000 1.175 111 A CA 2.156 54.214 52.037 0.036 0.000 0.628 111 A CB -0.615 18.351 19.000 -0.058 0.000 0.814 111 A HN 0.495 nan 8.150 nan 0.000 0.444 112 S N -1.213 114.543 115.700 0.093 0.000 2.406 112 S HA -0.058 4.412 4.470 0.001 0.000 0.228 112 S C 1.598 176.255 174.600 0.095 0.000 1.020 112 S CA 1.179 59.425 58.200 0.077 0.000 0.965 112 S CB -0.429 62.816 63.200 0.076 0.000 0.798 112 S HN 0.658 nan 8.310 nan 0.000 0.488 113 F N 2.476 122.424 119.950 -0.004 0.000 2.113 113 F HA -0.053 4.475 4.527 0.001 0.000 0.297 113 F C 2.037 177.847 175.800 0.018 0.000 1.103 113 F CA 0.978 58.975 58.000 -0.005 0.000 1.248 113 F CB -0.597 38.385 39.000 -0.030 0.000 0.999 113 F HN -0.036 nan 8.300 nan 0.000 0.475 114 V N 0.475 120.316 119.914 -0.121 0.000 2.379 114 V HA 0.072 4.192 4.120 0.001 0.000 0.245 114 V C 1.762 177.746 176.094 -0.184 0.000 1.044 114 V CA 1.063 63.239 62.300 -0.207 0.000 1.036 114 V CB -1.481 30.385 31.823 0.072 0.000 0.664 114 V HN 0.783 nan 8.190 nan 0.000 0.453 115 G N 0.506 109.228 108.800 -0.130 0.000 2.601 115 G HA2 -0.269 3.692 3.960 0.001 0.000 0.252 115 G HA3 -0.269 3.692 3.960 0.001 0.000 0.252 115 G C -0.098 174.569 174.900 -0.390 0.000 1.294 115 G CA 0.282 45.269 45.100 -0.189 0.000 0.912 115 G HN 0.512 nan 8.290 nan 0.000 0.574 116 E N 0.132 120.002 120.200 -0.550 0.000 4.170 116 E HA 0.219 4.570 4.350 0.001 0.000 0.215 116 E C -1.146 175.093 176.600 -0.601 0.000 1.119 116 E CA -0.435 55.181 56.400 -1.306 0.000 1.396 116 E CB 0.836 29.918 29.700 -1.030 0.000 1.182 116 E HN 0.390 nan 8.360 nan 0.000 0.438 117 D N 1.928 122.217 120.400 -0.185 0.000 2.393 117 D HA -0.009 4.631 4.640 0.001 0.000 0.232 117 D C 0.936 177.393 176.300 0.260 0.000 1.192 117 D CA 0.095 54.123 54.000 0.047 0.000 0.882 117 D CB 0.858 41.671 40.800 0.022 0.000 1.038 117 D HN 0.227 nan 8.370 nan 0.000 0.499 118 E N 2.485 122.853 120.200 0.279 0.000 2.265 118 E HA -0.177 4.173 4.350 0.001 0.000 0.196 118 E C 0.219 176.886 176.600 0.111 0.000 0.996 118 E CA 0.796 57.337 56.400 0.236 0.000 0.832 118 E CB 0.357 30.156 29.700 0.166 0.000 0.756 118 E HN 0.426 nan 8.360 nan 0.000 0.491 119 D N -0.151 120.305 120.400 0.093 0.000 2.349 119 D HA -0.064 4.577 4.640 0.001 0.000 0.224 119 D C 1.704 178.035 176.300 0.051 0.000 1.029 119 D CA 0.696 54.731 54.000 0.057 0.000 0.879 119 D CB 0.183 41.012 40.800 0.049 0.000 0.906 119 D HN 0.187 nan 8.370 nan 0.000 0.528 120 S N -0.206 115.535 115.700 0.070 0.000 2.481 120 S HA -0.015 4.455 4.470 0.001 0.000 0.231 120 S C 0.898 175.521 174.600 0.038 0.000 0.996 120 S CA -0.150 58.084 58.200 0.057 0.000 0.942 120 S CB 0.342 63.586 63.200 0.072 0.000 0.768 120 S HN 0.292 nan 8.310 nan 0.000 0.520 121 I N 2.476 123.059 120.570 0.022 0.000 2.534 121 I HA 0.430 4.600 4.170 0.001 0.000 0.288 121 I C -2.769 173.345 176.117 -0.005 0.000 1.077 121 I CA -2.714 58.585 61.300 -0.000 0.000 1.051 121 I CB 2.359 40.336 38.000 -0.040 0.000 1.234 121 I HN -0.054 nan 8.210 nan 0.000 0.425 122 P HA 0.351 nan 4.420 nan 0.000 0.278 122 P C -1.288 176.029 177.300 0.028 0.000 1.238 122 P CA -0.077 63.044 63.100 0.035 0.000 0.794 122 P CB 1.359 33.085 31.700 0.042 0.000 0.955 123 S N 0.133 115.853 115.700 0.033 0.000 2.595 123 S HA 0.532 5.002 4.470 0.001 0.000 0.270 123 S C -1.383 173.219 174.600 0.004 0.000 1.145 123 S CA -0.971 57.241 58.200 0.021 0.000 0.825 123 S CB 1.891 65.107 63.200 0.026 0.000 1.107 123 S HN 0.514 nan 8.310 nan 0.000 0.461 124 K N 0.668 121.055 120.400 -0.022 0.000 2.463 124 K HA 0.639 4.960 4.320 0.001 0.000 0.255 124 K C -1.548 174.971 176.600 -0.135 0.000 0.942 124 K CA -0.676 55.547 56.287 -0.107 0.000 0.814 124 K CB 1.573 33.981 32.500 -0.152 0.000 1.122 124 K HN 0.749 nan 8.250 nan 0.000 0.425 125 M N 4.772 124.271 119.600 -0.169 0.000 2.181 125 M HA 0.335 4.815 4.480 0.001 0.000 0.323 125 M C -1.991 174.206 176.300 -0.172 0.000 1.004 125 M CA -0.330 54.935 55.300 -0.059 0.000 0.941 125 M CB 0.866 33.483 32.600 0.028 0.000 1.579 125 M HN 0.459 nan 8.290 nan 0.000 0.427 126 Y N 5.284 125.627 120.300 0.072 0.000 2.327 126 Y HA 0.331 4.882 4.550 0.001 0.000 0.336 126 Y C 0.633 176.593 175.900 0.100 0.000 1.035 126 Y CA -0.205 57.942 58.100 0.078 0.000 1.165 126 Y CB 0.766 39.271 38.460 0.076 0.000 1.181 126 Y HN 0.723 nan 8.280 nan 0.000 0.494 127 L N 1.202 122.548 121.223 0.205 0.000 2.388 127 L HA 0.221 4.562 4.340 0.001 0.000 0.209 127 L C -0.032 176.974 176.870 0.227 0.000 1.061 127 L CA 0.676 55.637 54.840 0.202 0.000 0.834 127 L CB 0.434 42.580 42.059 0.145 0.000 1.029 127 L HN 0.567 nan 8.230 nan 0.000 0.473 128 D N -0.970 119.541 120.400 0.184 0.000 2.648 128 D HA 0.252 4.892 4.640 0.001 0.000 0.244 128 D C -1.599 174.773 176.300 0.120 0.000 1.244 128 D CA -0.367 53.728 54.000 0.158 0.000 0.772 128 D CB 2.389 43.313 40.800 0.206 0.000 1.379 128 D HN -0.059 nan 8.370 nan 0.000 0.428 129 E N 0.868 121.077 120.200 0.015 0.000 2.278 129 E HA 0.559 4.910 4.350 0.001 0.000 0.272 129 E C -1.282 175.137 176.600 -0.302 0.000 0.890 129 E CA -0.521 55.823 56.400 -0.094 0.000 0.770 129 E CB 1.476 31.281 29.700 0.175 0.000 1.212 129 E HN 0.468 nan 8.360 nan 0.000 0.415 130 T N 0.419 114.606 114.554 -0.612 0.000 2.804 130 T HA 0.498 4.848 4.350 0.001 0.000 0.290 130 T C -2.267 172.126 174.700 -0.512 0.000 1.099 130 T CA -1.572 60.212 62.100 -0.527 0.000 1.011 130 T CB 1.425 69.896 68.868 -0.662 0.000 1.291 130 T HN 0.162 nan 8.240 nan 0.000 0.523 131 P HA 0.166 nan 4.420 nan 0.000 0.226 131 P C 0.856 178.028 177.300 -0.213 0.000 1.153 131 P CA 0.694 63.657 63.100 -0.229 0.000 0.777 131 P CB 0.199 31.824 31.700 -0.124 0.000 0.794 132 E N -2.064 118.003 120.200 -0.220 0.000 2.389 132 E HA 0.076 4.427 4.350 0.001 0.000 0.199 132 E C 0.005 176.608 176.600 0.005 0.000 0.978 132 E CA 0.254 56.624 56.400 -0.050 0.000 0.912 132 E CB 0.318 30.078 29.700 0.100 0.000 0.907 132 E HN 0.375 nan 8.360 nan 0.000 0.494 133 Y N -2.095 118.052 120.300 -0.255 0.000 2.624 133 Y HA 0.546 5.096 4.550 0.000 0.000 0.334 133 Y C -1.393 174.250 175.900 -0.428 0.000 1.155 133 Y CA -1.687 56.276 58.100 -0.229 0.000 1.046 133 Y CB 0.565 38.990 38.460 -0.058 0.000 1.316 133 Y HN -0.319 nan 8.280 nan 0.000 0.457 134 F N 1.537 121.617 119.950 0.217 0.000 2.538 134 F HA 0.789 5.317 4.527 0.002 0.000 0.325 134 F C -0.491 175.437 175.800 0.213 0.000 1.066 134 F CA -1.311 56.789 58.000 0.166 0.000 0.946 134 F CB 2.206 41.325 39.000 0.199 0.000 1.199 134 F HN 0.553 nan 8.300 nan 0.000 0.473 135 V N 2.936 123.035 119.914 0.309 0.000 2.851 135 V HA 0.630 4.751 4.120 0.001 0.000 0.307 135 V C -1.757 174.385 176.094 0.080 0.000 1.129 135 V CA -0.374 61.999 62.300 0.122 0.000 0.932 135 V CB 1.909 33.688 31.823 -0.073 0.000 1.024 135 V HN 0.953 nan 8.190 nan 0.000 0.426 136 N N 4.669 123.371 118.700 0.004 0.000 2.509 136 N HA 0.795 5.536 4.740 0.001 0.000 0.280 136 N C -1.713 173.749 175.510 -0.080 0.000 1.306 136 N CA -0.742 52.243 53.050 -0.108 0.000 0.782 136 N CB 2.370 40.658 38.487 -0.331 0.000 1.493 136 N HN 0.423 nan 8.380 nan 0.000 0.498 137 V N -0.495 119.360 119.914 -0.099 0.000 2.638 137 V HA 0.443 4.564 4.120 0.001 0.000 0.306 137 V C -0.667 175.397 176.094 -0.051 0.000 1.052 137 V CA -0.731 61.556 62.300 -0.023 0.000 0.885 137 V CB 1.411 33.264 31.823 0.050 0.000 0.999 137 V HN 0.829 nan 8.190 nan 0.000 0.424 138 E N 2.912 123.113 120.200 0.001 0.000 2.151 138 E HA 0.742 5.092 4.350 0.001 0.000 0.275 138 E C -0.706 175.960 176.600 0.110 0.000 0.936 138 E CA -0.581 55.845 56.400 0.045 0.000 0.777 138 E CB 1.787 31.523 29.700 0.060 0.000 1.108 138 E HN 0.867 nan 8.360 nan 0.000 0.401 139 A N 4.480 127.357 122.820 0.095 0.000 2.318 139 A HA 0.658 4.979 4.320 0.001 0.000 0.324 139 A C -1.512 176.155 177.584 0.138 0.000 1.170 139 A CA -0.538 51.522 52.037 0.038 0.000 0.810 139 A CB 0.371 19.367 19.000 -0.007 0.000 1.198 139 A HN 0.656 nan 8.150 nan 0.000 0.484 140 Y N -0.898 119.348 120.300 -0.090 0.000 2.656 140 Y HA 0.690 5.240 4.550 0.001 0.000 0.334 140 Y C -0.790 175.048 175.900 -0.103 0.000 1.179 140 Y CA -1.153 56.896 58.100 -0.086 0.000 1.050 140 Y CB 0.802 39.217 38.460 -0.075 0.000 1.308 140 Y HN 0.577 nan 8.280 nan 0.000 0.456 141 E N 1.110 121.342 120.200 0.054 0.000 2.231 141 E HA 0.562 4.913 4.350 0.001 0.000 0.277 141 E C -1.223 175.407 176.600 0.050 0.000 0.999 141 E CA -1.017 55.355 56.400 -0.047 0.000 0.827 141 E CB 1.930 31.601 29.700 -0.049 0.000 1.101 141 E HN 0.548 nan 8.360 nan 0.000 0.393 142 S N 1.661 117.337 115.700 -0.040 0.000 2.614 142 S HA 0.565 5.036 4.470 0.001 0.000 0.275 142 S C 0.319 174.894 174.600 -0.041 0.000 1.161 142 S CA 0.238 58.446 58.200 0.013 0.000 0.969 142 S CB 0.970 64.205 63.200 0.059 0.000 1.059 142 S HN 0.863 nan 8.310 nan 0.000 0.482 143 G N 4.207 112.991 108.800 -0.026 0.000 2.651 143 G HA2 -0.280 3.681 3.960 0.001 0.000 0.315 143 G HA3 -0.280 3.681 3.960 0.001 0.000 0.315 143 G C 0.848 175.714 174.900 -0.057 0.000 1.258 143 G CA 0.683 45.759 45.100 -0.040 0.000 1.002 143 G HN 1.298 nan 8.290 nan 0.000 0.551 144 S N 1.508 117.166 115.700 -0.070 0.000 2.540 144 S HA 0.493 4.963 4.470 0.001 0.000 0.218 144 S C 0.897 175.429 174.600 -0.113 0.000 0.977 144 S CA 0.798 58.948 58.200 -0.084 0.000 0.918 144 S CB 0.512 63.668 63.200 -0.074 0.000 0.806 144 S HN 1.170 nan 8.310 nan 0.000 0.496 145 G N 1.371 110.096 108.800 -0.126 0.000 2.601 145 G HA2 0.541 4.502 3.960 0.001 0.000 0.317 145 G HA3 0.541 4.502 3.960 0.001 0.000 0.317 145 G C -0.890 173.885 174.900 -0.209 0.000 1.246 145 G CA -0.707 44.292 45.100 -0.167 0.000 1.012 145 G HN 0.206 nan 8.290 nan 0.000 0.494 146 N N -0.487 118.054 118.700 -0.265 0.000 2.314 146 N HA 0.506 5.246 4.740 0.001 0.000 0.304 146 N C -1.117 174.130 175.510 -0.439 0.000 1.073 146 N CA -0.324 52.529 53.050 -0.328 0.000 0.822 146 N CB 2.639 40.944 38.487 -0.304 0.000 1.280 146 N HN 0.280 nan 8.380 nan 0.000 0.489 147 I N 1.896 122.119 120.570 -0.578 0.000 2.498 147 I HA 0.368 4.539 4.170 0.001 0.000 0.290 147 I C -1.098 174.667 176.117 -0.587 0.000 1.032 147 I CA -0.791 60.110 61.300 -0.665 0.000 1.073 147 I CB 1.903 39.338 38.000 -0.942 0.000 1.251 147 I HN 0.135 nan 8.210 nan 0.000 0.426 148 L N 6.981 127.938 121.223 -0.445 0.000 2.356 148 L HA 0.559 4.900 4.340 0.001 0.000 0.277 148 L C -0.555 176.277 176.870 -0.064 0.000 0.996 148 L CA -0.546 54.165 54.840 -0.215 0.000 0.822 148 L CB 1.921 43.877 42.059 -0.171 0.000 1.256 148 L HN 0.233 nan 8.230 nan 0.000 0.413 149 V N 4.010 123.938 119.914 0.024 0.000 2.407 149 V HA 0.452 4.573 4.120 0.001 0.000 0.291 149 V C -0.065 176.073 176.094 0.073 0.000 1.018 149 V CA -0.503 61.838 62.300 0.069 0.000 0.842 149 V CB 1.682 33.569 31.823 0.107 0.000 0.996 149 V HN 0.796 nan 8.190 nan 0.000 0.426 150 M N 5.342 124.993 119.600 0.085 0.000 2.144 150 M HA 0.494 4.975 4.480 0.001 0.000 0.356 150 M C -0.830 175.493 176.300 0.039 0.000 1.217 150 M CA -0.014 55.323 55.300 0.062 0.000 1.087 150 M CB 0.674 33.325 32.600 0.084 0.000 1.609 150 M HN 0.749 nan 8.290 nan 0.000 0.467 151 c N 7.362 125.974 118.600 0.019 0.000 2.319 151 c HA 0.651 5.222 4.570 0.001 0.000 0.323 151 c C -0.489 173.621 174.090 0.033 0.000 1.277 151 c CA -0.753 55.589 56.329 0.022 0.000 1.517 151 c CB -0.094 42.421 42.510 0.008 0.000 2.206 151 c HN 0.922 nan 8.230 nan 0.000 0.486 152 I N 6.082 126.681 120.570 0.047 0.000 2.377 152 I HA 0.550 4.721 4.170 0.001 0.000 0.293 152 I C 0.331 176.525 176.117 0.129 0.000 0.987 152 I CA 0.373 61.720 61.300 0.079 0.000 1.185 152 I CB 1.648 39.658 38.000 0.017 0.000 1.341 152 I HN 0.798 nan 8.210 nan 0.000 0.455 153 S N 3.983 119.818 115.700 0.225 0.000 2.685 153 S HA 0.748 5.219 4.470 0.001 0.000 0.282 153 S C -0.984 173.858 174.600 0.404 0.000 1.159 153 S CA -0.912 57.447 58.200 0.265 0.000 0.833 153 S CB 2.293 65.617 63.200 0.207 0.000 1.151 153 S HN 0.687 nan 8.310 nan 0.000 0.485 154 N N -0.232 118.694 118.700 0.377 0.000 3.167 154 N HA 0.450 5.191 4.740 0.001 0.000 0.323 154 N C 0.080 175.863 175.510 0.456 0.000 1.478 154 N CA -1.119 52.156 53.050 0.374 0.000 0.753 154 N CB 0.128 38.730 38.487 0.192 0.000 1.721 154 N HN 0.584 nan 8.380 nan 0.000 0.618 155 K N -0.262 120.344 120.400 0.343 0.000 2.103 155 K HA -0.189 4.131 4.320 0.001 0.000 0.207 155 K C 1.355 178.067 176.600 0.186 0.000 1.048 155 K CA 1.625 58.065 56.287 0.256 0.000 0.930 155 K CB -0.044 32.537 32.500 0.134 0.000 0.716 155 K HN 0.690 nan 8.250 nan 0.000 0.444 156 E N 0.731 121.027 120.200 0.159 0.000 2.072 156 E HA -0.142 4.208 4.350 0.001 0.000 0.191 156 E C 1.387 178.081 176.600 0.157 0.000 0.985 156 E CA 1.513 57.991 56.400 0.129 0.000 0.801 156 E CB 0.159 29.909 29.700 0.084 0.000 0.750 156 E HN 0.275 nan 8.360 nan 0.000 0.452 157 S N -0.734 115.070 115.700 0.174 0.000 2.557 157 S HA 0.032 4.502 4.470 0.001 0.000 0.223 157 S C 1.338 176.041 174.600 0.172 0.000 0.969 157 S CA -0.531 57.762 58.200 0.155 0.000 0.927 157 S CB -0.267 63.001 63.200 0.113 0.000 0.806 157 S HN 0.352 nan 8.310 nan 0.000 0.489 158 F N 2.583 122.530 119.950 -0.005 0.000 2.063 158 F HA -0.105 4.423 4.527 0.001 0.000 0.298 158 F C 1.366 177.016 175.800 -0.250 0.000 1.109 158 F CA 1.545 59.413 58.000 -0.221 0.000 1.212 158 F CB -0.541 38.146 39.000 -0.521 0.000 0.973 158 F HN 0.281 nan 8.300 nan 0.000 0.480 159 F N 0.905 120.873 119.950 0.030 0.000 2.502 159 F HA -0.053 4.475 4.527 0.001 0.000 0.298 159 F C 2.204 177.946 175.800 -0.098 0.000 1.111 159 F CA 1.127 59.068 58.000 -0.099 0.000 1.445 159 F CB -0.810 38.234 39.000 0.072 0.000 1.081 159 F HN 0.100 nan 8.300 nan 0.000 0.558 160 E N -1.115 119.134 120.200 0.081 0.000 2.265 160 E HA -0.190 4.161 4.350 0.001 0.000 0.196 160 E C 1.669 178.281 176.600 0.020 0.000 0.996 160 E CA 1.069 57.497 56.400 0.047 0.000 0.832 160 E CB -0.338 29.386 29.700 0.038 0.000 0.756 160 E HN 0.351 nan 8.360 nan 0.000 0.491 161 c N 1.194 119.753 118.600 -0.069 0.000 2.613 161 c HA 0.123 4.694 4.570 0.001 0.000 0.273 161 c C 1.685 175.713 174.090 -0.104 0.000 1.304 161 c CA -0.216 56.064 56.329 -0.082 0.000 1.702 161 c CB -0.575 41.870 42.510 -0.109 0.000 1.792 161 c HN 0.243 nan 8.230 nan 0.000 0.588 162 K N -0.040 120.317 120.400 -0.071 0.000 2.348 162 K HA 0.077 4.398 4.320 0.001 0.000 0.194 162 K C 0.512 177.132 176.600 0.033 0.000 1.052 162 K CA 0.138 56.407 56.287 -0.029 0.000 1.004 162 K CB -0.255 32.245 32.500 0.001 0.000 0.873 162 K HN 0.612 nan 8.250 nan 0.000 0.523 163 H N 1.983 121.036 119.070 -0.027 0.000 2.848 163 H HA 0.049 4.606 4.556 0.001 0.000 0.341 163 H C -0.533 174.768 175.328 -0.045 0.000 1.060 163 H CA 0.654 56.688 56.048 -0.024 0.000 1.444 163 H CB 0.499 30.257 29.762 -0.006 0.000 1.446 163 H HN -0.069 nan 8.280 nan 0.000 0.583 164 Q N 4.115 123.650 119.800 -0.442 0.000 2.322 164 Q HA 0.238 4.578 4.340 0.001 0.000 0.265 164 Q C -0.668 175.083 176.000 -0.415 0.000 0.985 164 Q CA -0.806 54.795 55.803 -0.338 0.000 0.849 164 Q CB 2.076 30.635 28.738 -0.299 0.000 1.274 164 Q HN 0.726 nan 8.270 nan 0.000 0.449 165 Q N 0.000 119.702 119.800 -0.163 0.000 2.315 165 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 165 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 165 Q CB 0.000 28.813 28.738 0.125 0.000 1.108 165 Q HN 0.000 nan 8.270 nan 0.000 0.481