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 3bg4_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVNGEEAVPG SWPWQVSLQD KTGFHFcGGS LINENWVVTA AHcGVTTSDV DATA SEQUENCE VVAGEFDQGS SSEKIQKLKI AKVFKNSKYN SLTINNDITL LKLSTAASFS DATA SEQUENCE QTVSAVCLPS ASDDFAAGTT CVTTGWGLTR Y 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.120 176.117 0.005 0.000 1.063 16 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 16 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 17 V N 6.440 126.362 119.914 0.014 0.000 2.461 17 V HA 0.305 4.425 4.120 0.000 0.000 0.275 17 V C 0.762 176.864 176.094 0.012 0.000 1.047 17 V CA 0.000 62.314 62.300 0.023 0.000 0.955 17 V CB 0.927 32.771 31.823 0.036 0.000 0.988 17 V HN 0.967 nan 8.190 nan 0.000 0.471 18 N N 2.629 121.337 118.700 0.014 0.000 2.829 18 N HA -0.140 4.600 4.740 0.000 0.000 0.250 18 N C 0.608 176.121 175.510 0.004 0.000 1.090 18 N CA 1.119 54.175 53.050 0.010 0.000 0.781 18 N CB -0.958 37.535 38.487 0.011 0.000 1.124 18 N HN 0.912 nan 8.380 nan 0.000 0.559 19 G N 0.107 108.905 108.800 -0.003 0.000 2.570 19 G HA2 0.380 4.340 3.960 0.000 0.000 0.276 19 G HA3 0.380 4.340 3.960 0.000 0.000 0.276 19 G C -0.246 174.654 174.900 -0.001 0.000 1.346 19 G CA -0.015 45.077 45.100 -0.013 0.000 1.034 19 G HN 0.289 nan 8.290 nan 0.000 0.512 20 E N -0.994 119.207 120.200 0.002 0.000 2.292 20 E HA 0.241 4.591 4.350 0.000 0.000 0.272 20 E C -0.803 175.821 176.600 0.041 0.000 0.881 20 E CA -0.597 55.818 56.400 0.025 0.000 0.754 20 E CB 1.858 31.580 29.700 0.037 0.000 1.201 20 E HN 0.473 nan 8.360 nan 0.000 0.425 21 E N 2.669 122.905 120.200 0.059 0.000 2.493 21 E HA 0.187 4.537 4.350 0.000 0.000 0.255 21 E C -0.674 176.018 176.600 0.154 0.000 0.999 21 E CA -0.011 56.455 56.400 0.110 0.000 0.934 21 E CB 0.629 30.407 29.700 0.131 0.000 0.940 21 E HN 0.515 nan 8.360 nan 0.000 0.473 22 A N 3.686 126.639 122.820 0.221 0.000 2.296 22 A HA 0.285 4.605 4.320 0.000 0.000 0.264 22 A C -0.330 177.299 177.584 0.074 0.000 1.097 22 A CA -0.669 51.493 52.037 0.208 0.000 0.811 22 A CB 0.850 20.040 19.000 0.316 0.000 1.072 22 A HN 0.513 nan 8.150 nan 0.000 0.495 23 V N 2.255 122.122 119.914 -0.079 0.000 2.508 23 V HA 0.172 4.292 4.120 0.000 0.000 0.281 23 V C -2.095 173.742 176.094 -0.428 0.000 1.041 23 V CA -0.903 61.245 62.300 -0.254 0.000 1.016 23 V CB 0.616 32.290 31.823 -0.248 0.000 0.984 23 V HN 0.702 nan 8.190 nan 0.000 0.478 24 P HA 0.156 nan 4.420 nan 0.000 0.260 24 P C 0.969 178.027 177.300 -0.405 0.000 1.185 24 P CA 1.468 64.011 63.100 -0.928 0.000 0.763 24 P CB 0.337 31.423 31.700 -1.022 0.000 0.776 25 G N 3.040 111.698 108.800 -0.237 0.000 2.199 25 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 25 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 25 G C 1.158 175.890 174.900 -0.280 0.000 0.982 25 G CA 0.481 45.471 45.100 -0.183 0.000 0.632 25 G HN 0.575 nan 8.290 nan 0.000 0.529 26 S N -1.624 113.840 115.700 -0.392 0.000 2.555 26 S HA 0.152 4.622 4.470 0.000 0.000 0.230 26 S C 0.557 174.564 174.600 -0.988 0.000 0.978 26 S CA 0.801 58.602 58.200 -0.666 0.000 0.934 26 S CB -0.312 62.426 63.200 -0.770 0.000 0.766 26 S HN 0.689 nan 8.310 nan 0.000 0.533 27 W N 1.165 122.197 121.300 -0.447 0.000 2.291 27 W HA 0.434 5.094 4.660 0.000 0.000 0.288 27 W C -2.481 173.571 176.519 -0.779 0.000 0.976 27 W CA -2.045 54.822 57.345 -0.797 0.000 1.744 27 W CB 1.099 30.195 29.460 -0.607 0.000 1.815 27 W HN 0.070 nan 8.180 nan 0.000 0.396 28 P HA -0.209 nan 4.420 nan 0.000 0.218 28 P C 1.205 178.403 177.300 -0.169 0.000 1.148 28 P CA 1.837 64.748 63.100 -0.314 0.000 0.822 28 P CB -0.000 31.541 31.700 -0.265 0.000 0.784 29 W N -0.582 120.740 121.300 0.036 0.000 2.863 29 W HA 0.240 4.900 4.660 0.000 0.000 0.258 29 W C 0.595 177.170 176.519 0.093 0.000 1.298 29 W CA -0.297 57.070 57.345 0.037 0.000 1.451 29 W CB -1.639 27.844 29.460 0.039 0.000 1.107 29 W HN -0.160 nan 8.180 nan 0.000 0.641 30 Q N 2.955 122.779 119.800 0.039 0.000 2.255 30 Q HA 0.274 4.615 4.340 0.000 0.000 0.280 30 Q C -0.164 175.998 176.000 0.270 0.000 1.068 30 Q CA 0.026 55.921 55.803 0.154 0.000 0.911 30 Q CB 0.777 29.485 28.738 -0.051 0.000 1.157 30 Q HN 0.266 nan 8.270 nan 0.000 0.380 31 V N 0.965 121.068 119.914 0.314 0.000 3.019 31 V HA 0.849 4.969 4.120 0.000 0.000 0.317 31 V C -0.540 175.770 176.094 0.359 0.000 1.094 31 V CA -0.775 61.703 62.300 0.297 0.000 1.000 31 V CB 2.007 33.943 31.823 0.188 0.000 1.060 31 V HN 0.697 nan 8.190 nan 0.000 0.443 32 S N 1.898 117.695 115.700 0.163 0.000 2.473 32 S HA 0.737 5.208 4.470 0.000 0.000 0.307 32 S C -0.831 173.739 174.600 -0.051 0.000 1.094 32 S CA -0.744 57.498 58.200 0.070 0.000 1.070 32 S CB 0.701 63.703 63.200 -0.329 0.000 1.019 32 S HN 0.772 nan 8.310 nan 0.000 0.480 33 L N 4.382 125.464 121.223 -0.234 0.000 2.295 33 L HA 0.577 4.917 4.340 0.000 0.000 0.285 33 L C -0.095 176.574 176.870 -0.335 0.000 1.035 33 L CA -0.570 54.051 54.840 -0.365 0.000 0.806 33 L CB 1.559 43.203 42.059 -0.693 0.000 1.214 33 L HN 0.664 nan 8.230 nan 0.000 0.426 34 Q N 1.380 121.213 119.800 0.056 0.000 2.397 34 Q HA 0.310 4.650 4.340 0.000 0.000 0.275 34 Q C -1.284 174.940 176.000 0.372 0.000 1.090 34 Q CA -0.998 54.967 55.803 0.269 0.000 0.809 34 Q CB 2.966 31.763 28.738 0.097 0.000 1.362 34 Q HN 0.641 nan 8.270 nan 0.000 0.431 35 D N 0.297 120.884 120.400 0.310 0.000 2.451 35 D HA 0.041 4.681 4.640 0.000 0.000 0.259 35 D C 0.680 177.019 176.300 0.066 0.000 1.201 35 D CA -0.543 53.514 54.000 0.094 0.000 1.028 35 D CB 0.640 41.387 40.800 -0.089 0.000 1.095 35 D HN 0.558 nan 8.370 nan 0.000 0.539 36 K N -1.350 119.064 120.400 0.024 0.000 2.209 36 K HA -0.157 4.164 4.320 0.000 0.000 0.204 36 K C 1.401 178.017 176.600 0.028 0.000 1.048 36 K CA 1.613 57.910 56.287 0.018 0.000 0.940 36 K CB -0.808 31.693 32.500 0.002 0.000 0.729 36 K HN 0.542 nan 8.250 nan 0.000 0.451 37 T N -3.213 111.378 114.554 0.062 0.000 3.113 37 T HA 0.220 4.570 4.350 0.000 0.000 0.256 37 T C 1.470 176.190 174.700 0.034 0.000 1.131 37 T CA 0.360 62.518 62.100 0.097 0.000 1.074 37 T CB 0.092 69.092 68.868 0.221 0.000 0.944 37 T HN 0.508 nan 8.240 nan 0.000 0.516 38 G N 0.609 109.421 108.800 0.020 0.000 2.157 38 G HA2 -0.183 3.777 3.960 0.000 0.000 0.239 38 G HA3 -0.183 3.777 3.960 0.000 0.000 0.239 38 G C -0.153 174.661 174.900 -0.144 0.000 0.982 38 G CA -0.365 44.684 45.100 -0.086 0.000 0.650 38 G HN 0.542 nan 8.290 nan 0.000 0.527 39 F N 1.133 121.124 119.950 0.067 0.000 2.410 39 F HA 0.532 5.059 4.527 0.000 0.000 0.348 39 F C 1.007 176.936 175.800 0.214 0.000 1.106 39 F CA -0.550 57.517 58.000 0.112 0.000 1.163 39 F CB 0.785 39.838 39.000 0.088 0.000 1.129 39 F HN 0.258 nan 8.300 nan 0.000 0.516 40 H N 4.400 123.615 119.070 0.243 0.000 2.819 40 H HA 0.163 4.719 4.556 0.000 0.000 0.303 40 H C 0.158 175.658 175.328 0.287 0.000 1.058 40 H CA -0.281 55.854 56.048 0.144 0.000 1.471 40 H CB 0.350 30.098 29.762 -0.022 0.000 1.480 40 H HN 0.562 nan 8.280 nan 0.000 0.517 41 F N 1.027 120.756 119.950 -0.369 0.000 2.740 41 F HA 0.423 4.951 4.527 0.000 0.000 0.304 41 F C -0.153 175.479 175.800 -0.281 0.000 1.098 41 F CA -0.609 57.267 58.000 -0.206 0.000 1.258 41 F CB 0.158 39.111 39.000 -0.079 0.000 1.061 41 F HN 0.402 nan 8.300 nan 0.000 0.598 42 c N 0.553 118.534 118.600 -1.032 0.000 3.318 42 c HA 0.814 5.384 4.570 0.000 0.000 0.322 42 c C 0.649 174.471 174.090 -0.447 0.000 1.398 42 c CA -0.499 55.471 56.329 -0.597 0.000 1.339 42 c CB 1.200 43.379 42.510 -0.551 0.000 1.668 42 c HN 0.642 nan 8.230 nan 0.000 0.462 43 G N -0.415 108.327 108.800 -0.097 0.000 2.705 43 G HA2 0.837 4.797 3.960 0.000 0.000 0.299 43 G HA3 0.837 4.797 3.960 0.000 0.000 0.299 43 G C -0.457 174.456 174.900 0.022 0.000 1.315 43 G CA 0.079 45.240 45.100 0.101 0.000 1.045 43 G HN 1.413 nan 8.290 nan 0.000 0.517 44 G N -1.901 106.962 108.800 0.105 0.000 2.523 44 G HA2 0.530 4.490 3.960 0.000 0.000 0.291 44 G HA3 0.530 4.490 3.960 0.000 0.000 0.291 44 G C -1.439 173.561 174.900 0.168 0.000 1.450 44 G CA -0.276 44.880 45.100 0.092 0.000 0.790 44 G HN 0.933 nan 8.290 nan 0.000 0.496 45 S N -0.350 115.449 115.700 0.164 0.000 2.614 45 S HA 0.509 4.980 4.470 0.000 0.000 0.288 45 S C -0.392 174.336 174.600 0.214 0.000 1.137 45 S CA -0.540 57.799 58.200 0.231 0.000 0.992 45 S CB 1.462 64.737 63.200 0.124 0.000 1.026 45 S HN 0.582 nan 8.310 nan 0.000 0.486 46 L N 3.893 125.292 121.223 0.294 0.000 2.360 46 L HA 0.338 4.678 4.340 0.000 0.000 0.276 46 L C 1.317 178.345 176.870 0.265 0.000 1.121 46 L CA -0.095 54.931 54.840 0.309 0.000 0.845 46 L CB 0.299 42.589 42.059 0.385 0.000 1.143 46 L HN 0.784 nan 8.230 nan 0.000 0.452 47 I N -0.075 120.641 120.570 0.244 0.000 3.941 47 I HA 0.277 4.447 4.170 0.000 0.000 0.321 47 I C 0.283 176.542 176.117 0.237 0.000 1.284 47 I CA -0.092 61.304 61.300 0.161 0.000 1.226 47 I CB 0.075 38.123 38.000 0.080 0.000 1.045 47 I HN 0.783 nan 8.210 nan 0.000 0.420 48 N N -0.486 118.429 118.700 0.359 0.000 3.413 48 N HA 0.065 4.805 4.740 0.000 0.000 0.273 48 N C -0.281 175.361 175.510 0.219 0.000 1.458 48 N CA -0.583 52.669 53.050 0.336 0.000 0.860 48 N CB 0.538 39.141 38.487 0.194 0.000 1.556 48 N HN -0.050 nan 8.380 nan 0.000 0.475 49 E N -0.936 119.117 120.200 -0.245 0.000 2.204 49 E HA 0.011 4.361 4.350 0.000 0.000 0.195 49 E C 0.257 176.796 176.600 -0.101 0.000 0.990 49 E CA 1.103 57.251 56.400 -0.420 0.000 0.821 49 E CB -0.183 29.175 29.700 -0.570 0.000 0.750 49 E HN 0.414 nan 8.360 nan 0.000 0.477 50 N N -1.068 117.639 118.700 0.013 0.000 2.197 50 N HA 0.054 4.794 4.740 0.000 0.000 0.201 50 N C -0.782 174.565 175.510 -0.270 0.000 1.148 50 N CA 0.230 53.210 53.050 -0.116 0.000 0.883 50 N CB 0.556 38.956 38.487 -0.145 0.000 1.012 50 N HN 0.059 nan 8.380 nan 0.000 0.507 51 W N 0.388 121.717 121.300 0.048 0.000 2.936 51 W HA 0.600 5.260 4.660 0.000 0.000 0.338 51 W C -0.520 176.053 176.519 0.091 0.000 1.121 51 W CA -0.598 56.785 57.345 0.063 0.000 1.209 51 W CB 1.290 30.770 29.460 0.034 0.000 1.420 51 W HN -0.448 nan 8.180 nan 0.000 0.516 52 V N 2.821 122.932 119.914 0.328 0.000 2.789 52 V HA 0.587 4.707 4.120 0.000 0.000 0.311 52 V C -1.066 175.152 176.094 0.206 0.000 1.073 52 V CA -1.207 61.230 62.300 0.228 0.000 0.921 52 V CB 1.988 33.905 31.823 0.157 0.000 1.009 52 V HN 0.334 nan 8.190 nan 0.000 0.426 53 V N 4.027 124.027 119.914 0.143 0.000 2.459 53 V HA 0.869 4.989 4.120 0.000 0.000 0.295 53 V C -0.181 175.946 176.094 0.056 0.000 1.029 53 V CA 0.526 62.882 62.300 0.093 0.000 0.874 53 V CB 1.809 33.661 31.823 0.049 0.000 0.985 53 V HN 1.105 nan 8.190 nan 0.000 0.438 54 T N 4.491 119.062 114.554 0.029 0.000 2.647 54 T HA 0.775 5.125 4.350 0.000 0.000 0.295 54 T C -0.623 174.043 174.700 -0.057 0.000 1.126 54 T CA 0.092 62.180 62.100 -0.020 0.000 1.040 54 T CB 1.632 70.473 68.868 -0.045 0.000 1.472 54 T HN 1.311 nan 8.240 nan 0.000 0.500 55 A N 0.517 123.258 122.820 -0.132 0.000 2.310 55 A HA 0.721 5.041 4.320 0.000 0.000 0.299 55 A C 1.469 178.883 177.584 -0.284 0.000 1.147 55 A CA 0.237 52.159 52.037 -0.192 0.000 0.818 55 A CB 0.317 19.150 19.000 -0.279 0.000 1.096 55 A HN 1.173 nan 8.150 nan 0.000 0.495 56 A N 1.340 123.984 122.820 -0.293 0.000 1.940 56 A HA -0.175 4.145 4.320 0.000 0.000 0.219 56 A C 1.752 179.018 177.584 -0.529 0.000 1.176 56 A CA 1.814 53.586 52.037 -0.443 0.000 0.631 56 A CB -0.986 17.603 19.000 -0.685 0.000 0.814 56 A HN 1.095 nan 8.150 nan 0.000 0.446 57 H N -1.928 116.854 119.070 -0.480 0.000 2.563 57 H HA -0.007 4.549 4.556 0.000 0.000 0.272 57 H C 1.494 176.798 175.328 -0.039 0.000 1.005 57 H CA 1.127 57.047 56.048 -0.213 0.000 1.171 57 H CB -0.786 28.972 29.762 -0.007 0.000 1.351 57 H HN 0.412 nan 8.280 nan 0.000 0.602 58 c N 1.159 119.511 118.600 -0.414 0.000 2.500 58 c HA 0.174 4.744 4.570 0.000 0.000 0.273 58 c C 1.822 175.956 174.090 0.075 0.000 1.428 58 c CA 0.645 56.899 56.329 -0.125 0.000 1.766 58 c CB -1.240 41.183 42.510 -0.145 0.000 1.817 58 c HN 0.879 nan 8.230 nan 0.000 0.543 59 G N 1.779 110.573 108.800 -0.010 0.000 2.395 59 G HA2 -0.192 3.768 3.960 0.000 0.000 0.292 59 G HA3 -0.192 3.768 3.960 0.000 0.000 0.292 59 G C -0.058 174.866 174.900 0.040 0.000 0.953 59 G CA 0.371 45.475 45.100 0.007 0.000 1.207 59 G HN 0.445 nan 8.290 nan 0.000 0.503 60 V N 0.851 120.813 119.914 0.080 0.000 2.775 60 V HA 0.726 4.846 4.120 0.000 0.000 0.299 60 V C 1.048 177.166 176.094 0.041 0.000 1.062 60 V CA 0.326 62.702 62.300 0.126 0.000 1.063 60 V CB 1.333 33.237 31.823 0.135 0.000 0.994 60 V HN 0.929 nan 8.190 nan 0.000 0.483 61 T N -0.995 113.578 114.554 0.032 0.000 2.888 61 T HA 0.337 4.687 4.350 0.000 0.000 0.288 61 T C 0.843 175.542 174.700 -0.002 0.000 1.063 61 T CA 0.103 62.199 62.100 -0.007 0.000 1.010 61 T CB 1.537 70.388 68.868 -0.028 0.000 1.214 61 T HN 0.751 nan 8.240 nan 0.000 0.533 62 T N -1.451 113.088 114.554 -0.024 0.000 3.163 62 T HA 0.038 4.388 4.350 0.000 0.000 0.260 62 T C 1.644 176.336 174.700 -0.013 0.000 1.156 62 T CA 0.613 62.698 62.100 -0.025 0.000 1.072 62 T CB -0.665 68.177 68.868 -0.043 0.000 0.937 62 T HN 0.747 nan 8.240 nan 0.000 0.528 63 S N -0.496 115.199 115.700 -0.008 0.000 2.524 63 S HA 0.176 4.646 4.470 0.000 0.000 0.215 63 S C 0.144 174.753 174.600 0.015 0.000 0.986 63 S CA -0.594 57.604 58.200 -0.004 0.000 0.911 63 S CB -0.013 63.179 63.200 -0.014 0.000 0.805 63 S HN 0.294 nan 8.310 nan 0.000 0.501 64 D N 1.726 122.149 120.400 0.038 0.000 2.313 64 D HA 0.506 5.146 4.640 0.000 0.000 0.247 64 D C -0.434 175.914 176.300 0.080 0.000 1.094 64 D CA -0.095 53.965 54.000 0.099 0.000 0.925 64 D CB 1.774 42.691 40.800 0.195 0.000 1.188 64 D HN 0.058 nan 8.370 nan 0.000 0.430 65 V N 1.296 121.265 119.914 0.091 0.000 2.715 65 V HA 0.341 4.461 4.120 0.000 0.000 0.310 65 V C 0.020 176.133 176.094 0.031 0.000 1.054 65 V CA -0.899 61.428 62.300 0.046 0.000 0.928 65 V CB 2.242 34.082 31.823 0.028 0.000 1.007 65 V HN 0.216 nan 8.190 nan 0.000 0.437 66 V N 4.376 124.301 119.914 0.018 0.000 2.370 66 V HA 0.392 4.512 4.120 0.000 0.000 0.279 66 V C -0.203 175.902 176.094 0.019 0.000 1.029 66 V CA -0.401 61.909 62.300 0.016 0.000 0.870 66 V CB 1.692 33.534 31.823 0.032 0.000 0.984 66 V HN 0.615 nan 8.190 nan 0.000 0.451 67 V N 4.997 124.914 119.914 0.005 0.000 2.370 67 V HA 0.819 4.939 4.120 0.000 0.000 0.283 67 V C 0.413 176.533 176.094 0.043 0.000 1.023 67 V CA -0.297 62.001 62.300 -0.002 0.000 0.857 67 V CB 1.372 33.153 31.823 -0.070 0.000 0.985 67 V HN 0.966 nan 8.190 nan 0.000 0.443 68 A N 3.222 126.085 122.820 0.071 0.000 2.350 68 A HA 0.833 5.153 4.320 0.000 0.000 0.318 68 A C 1.026 178.676 177.584 0.109 0.000 1.132 68 A CA -0.105 52.003 52.037 0.118 0.000 0.811 68 A CB 1.295 20.379 19.000 0.140 0.000 1.313 68 A HN 2.003 nan 8.150 nan 0.000 0.454 69 G N -0.435 108.440 108.800 0.125 0.000 2.168 69 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 69 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 69 G C 0.115 175.097 174.900 0.136 0.000 0.997 69 G CA 0.939 46.103 45.100 0.106 0.000 0.708 69 G HN 1.042 nan 8.290 nan 0.000 0.520 70 E N -1.661 118.654 120.200 0.192 0.000 2.232 70 E HA 0.752 5.102 4.350 0.000 0.000 0.265 70 E C 0.553 177.416 176.600 0.438 0.000 1.001 70 E CA -0.976 55.555 56.400 0.219 0.000 0.870 70 E CB 0.751 30.489 29.700 0.062 0.000 1.175 70 E HN 0.212 nan 8.360 nan 0.000 0.407 71 F N 1.022 121.109 119.950 0.228 0.000 2.102 71 F HA 0.264 4.791 4.527 0.000 0.000 0.254 71 F C -0.173 175.815 175.800 0.314 0.000 0.975 71 F CA -0.087 58.076 58.000 0.271 0.000 1.176 71 F CB 0.496 39.569 39.000 0.122 0.000 1.358 71 F HN 0.391 nan 8.300 nan 0.000 0.728 72 D N 1.604 121.950 120.400 -0.089 0.000 2.396 72 D HA 0.159 4.799 4.640 0.000 0.000 0.225 72 D C 0.488 176.724 176.300 -0.105 0.000 1.121 72 D CA 0.093 53.967 54.000 -0.210 0.000 0.853 72 D CB 1.535 42.282 40.800 -0.089 0.000 1.043 72 D HN 0.449 nan 8.370 nan 0.000 0.500 73 Q N 1.876 121.569 119.800 -0.179 0.000 2.364 73 Q HA -0.010 4.330 4.340 0.000 0.000 0.207 73 Q C 1.477 177.383 176.000 -0.157 0.000 0.970 73 Q CA 0.694 56.349 55.803 -0.245 0.000 0.888 73 Q CB 0.351 28.832 28.738 -0.427 0.000 0.951 73 Q HN 0.507 nan 8.270 nan 0.000 0.469 74 G N 0.272 109.002 108.800 -0.117 0.000 3.314 74 G HA2 0.048 4.008 3.960 0.000 0.000 0.238 74 G HA3 0.048 4.008 3.960 0.000 0.000 0.238 74 G C 0.030 174.898 174.900 -0.052 0.000 1.184 74 G CA -0.181 44.870 45.100 -0.082 0.000 0.806 74 G HN 0.072 nan 8.290 nan 0.000 0.536 75 S N -0.737 114.937 115.700 -0.044 0.000 2.617 75 S HA 0.514 4.984 4.470 0.000 0.000 0.283 75 S C 0.913 175.501 174.600 -0.019 0.000 1.189 75 S CA -0.152 58.040 58.200 -0.013 0.000 1.036 75 S CB 1.768 64.979 63.200 0.019 0.000 1.014 75 S HN 0.035 nan 8.310 nan 0.000 0.522 76 S N 1.113 116.808 115.700 -0.009 0.000 2.701 76 S HA 0.230 4.700 4.470 0.000 0.000 0.242 76 S C 0.818 175.416 174.600 -0.002 0.000 1.025 76 S CA 0.289 58.482 58.200 -0.012 0.000 1.016 76 S CB -0.193 62.998 63.200 -0.014 0.000 0.977 76 S HN 0.759 nan 8.310 nan 0.000 0.546 77 S N -0.289 115.415 115.700 0.007 0.000 2.589 77 S HA 0.341 4.811 4.470 0.000 0.000 0.235 77 S C 0.175 174.787 174.600 0.019 0.000 1.051 77 S CA -0.476 57.731 58.200 0.012 0.000 0.978 77 S CB -0.047 63.162 63.200 0.014 0.000 0.929 77 S HN 0.436 nan 8.310 nan 0.000 0.523 78 E N 1.755 121.972 120.200 0.029 0.000 2.415 78 E HA 0.223 4.573 4.350 0.000 0.000 0.262 78 E C -0.990 175.627 176.600 0.029 0.000 1.038 78 E CA 0.056 56.480 56.400 0.040 0.000 0.921 78 E CB 0.363 30.102 29.700 0.066 0.000 0.950 78 E HN 0.086 nan 8.360 nan 0.000 0.438 79 K N 2.881 123.299 120.400 0.031 0.000 2.266 79 K HA 0.257 4.577 4.320 0.000 0.000 0.274 79 K C -0.173 176.448 176.600 0.034 0.000 1.090 79 K CA -0.088 56.215 56.287 0.026 0.000 0.925 79 K CB 0.028 32.543 32.500 0.024 0.000 1.225 79 K HN 0.371 nan 8.250 nan 0.000 0.458 80 I N -1.815 118.772 120.570 0.028 0.000 2.924 80 I HA 0.411 4.581 4.170 0.000 0.000 0.316 80 I C -0.587 175.549 176.117 0.031 0.000 1.014 80 I CA -1.000 60.319 61.300 0.033 0.000 1.106 80 I CB 1.578 39.587 38.000 0.015 0.000 1.311 80 I HN 0.303 nan 8.210 nan 0.000 0.502 81 Q N 2.900 122.725 119.800 0.042 0.000 2.425 81 Q HA 0.282 4.622 4.340 0.000 0.000 0.254 81 Q C -0.982 175.037 176.000 0.033 0.000 1.032 81 Q CA -0.580 55.248 55.803 0.043 0.000 0.798 81 Q CB 1.832 30.611 28.738 0.068 0.000 1.210 81 Q HN 0.463 nan 8.270 nan 0.000 0.491 82 K N 4.948 125.358 120.400 0.017 0.000 2.220 82 K HA 0.231 4.551 4.320 0.000 0.000 0.283 82 K C -0.955 175.652 176.600 0.012 0.000 1.098 82 K CA -0.150 56.143 56.287 0.009 0.000 0.928 82 K CB 0.091 32.590 32.500 -0.002 0.000 1.214 82 K HN 0.531 nan 8.250 nan 0.000 0.442 83 L N 4.364 125.598 121.223 0.018 0.000 2.289 83 L HA 0.375 4.715 4.340 0.000 0.000 0.285 83 L C 0.265 177.137 176.870 0.003 0.000 1.049 83 L CA -0.787 54.060 54.840 0.013 0.000 0.804 83 L CB 1.243 43.317 42.059 0.025 0.000 1.195 83 L HN 0.446 nan 8.230 nan 0.000 0.428 84 K N 2.870 123.264 120.400 -0.009 0.000 2.098 84 K HA 0.557 4.878 4.320 0.000 0.000 0.257 84 K C -0.658 175.925 176.600 -0.028 0.000 0.999 84 K CA -0.544 55.734 56.287 -0.014 0.000 0.924 84 K CB 1.561 34.050 32.500 -0.018 0.000 1.028 84 K HN 0.442 nan 8.250 nan 0.000 0.466 85 I N 2.066 122.620 120.570 -0.027 0.000 2.321 85 I HA 0.108 4.278 4.170 0.000 0.000 0.291 85 I C 0.842 176.923 176.117 -0.059 0.000 0.998 85 I CA -0.155 61.118 61.300 -0.044 0.000 1.227 85 I CB 1.751 39.737 38.000 -0.023 0.000 1.368 85 I HN 0.782 nan 8.210 nan 0.000 0.466 86 A N 6.895 129.662 122.820 -0.087 0.000 1.903 86 A HA 0.081 4.401 4.320 0.000 0.000 0.213 86 A C 0.671 178.201 177.584 -0.091 0.000 1.185 86 A CA 1.011 52.997 52.037 -0.084 0.000 0.628 86 A CB 0.150 19.090 19.000 -0.099 0.000 0.830 86 A HN 0.773 nan 8.150 nan 0.000 0.446 87 K N -1.828 118.507 120.400 -0.109 0.000 2.568 87 K HA 0.627 4.947 4.320 0.000 0.000 0.273 87 K C -1.764 174.728 176.600 -0.180 0.000 0.951 87 K CA -0.801 55.381 56.287 -0.175 0.000 0.854 87 K CB 1.711 34.076 32.500 -0.225 0.000 1.424 87 K HN -0.116 nan 8.250 nan 0.000 0.427 88 V N 1.717 121.454 119.914 -0.294 0.000 2.581 88 V HA 0.536 4.656 4.120 0.000 0.000 0.303 88 V C -1.248 174.613 176.094 -0.387 0.000 1.041 88 V CA -0.662 61.537 62.300 -0.168 0.000 0.907 88 V CB 1.001 32.773 31.823 -0.086 0.000 0.994 88 V HN 0.681 nan 8.190 nan 0.000 0.442 89 F N 3.010 123.012 119.950 0.088 0.000 2.676 89 F HA 0.431 4.958 4.527 0.000 0.000 0.371 89 F C 0.211 176.050 175.800 0.064 0.000 1.141 89 F CA -0.576 57.480 58.000 0.094 0.000 1.133 89 F CB 1.267 40.357 39.000 0.151 0.000 1.376 89 F HN 0.324 nan 8.300 nan 0.000 0.491 90 K N 2.534 123.021 120.400 0.145 0.000 2.297 90 K HA 0.140 4.460 4.320 0.000 0.000 0.286 90 K C 0.301 176.975 176.600 0.123 0.000 1.053 90 K CA -0.526 55.815 56.287 0.090 0.000 0.940 90 K CB 0.584 33.105 32.500 0.034 0.000 1.019 90 K HN 0.427 nan 8.250 nan 0.000 0.475 91 N N 2.688 121.455 118.700 0.110 0.000 2.386 91 N HA -0.101 4.639 4.740 0.000 0.000 0.273 91 N C 0.748 176.351 175.510 0.154 0.000 1.331 91 N CA 0.452 53.577 53.050 0.126 0.000 0.891 91 N CB 0.711 39.269 38.487 0.117 0.000 1.139 91 N HN 0.724 nan 8.380 nan 0.000 0.487 92 S N 3.649 119.427 115.700 0.130 0.000 2.465 92 S HA -0.075 4.395 4.470 0.000 0.000 0.241 92 S C 1.349 176.019 174.600 0.116 0.000 1.000 92 S CA 0.699 58.971 58.200 0.120 0.000 0.964 92 S CB 0.091 63.346 63.200 0.091 0.000 0.763 92 S HN 0.438 nan 8.310 nan 0.000 0.512 93 K N 0.488 120.957 120.400 0.116 0.000 2.418 93 K HA 0.153 4.473 4.320 0.000 0.000 0.195 93 K C 0.219 176.886 176.600 0.111 0.000 1.035 93 K CA -0.153 56.188 56.287 0.090 0.000 1.003 93 K CB -0.573 31.970 32.500 0.072 0.000 0.793 93 K HN 0.645 nan 8.250 nan 0.000 0.494 94 Y N 2.475 122.800 120.300 0.041 0.000 2.810 94 Y HA -0.099 4.451 4.550 0.000 0.000 0.332 94 Y C 0.018 175.941 175.900 0.038 0.000 1.243 94 Y CA -0.390 57.737 58.100 0.045 0.000 1.537 94 Y CB 0.061 38.556 38.460 0.058 0.000 1.265 94 Y HN -0.056 nan 8.280 nan 0.000 0.572 95 N N 3.102 121.402 118.700 -0.666 0.000 2.417 95 N HA 0.234 4.974 4.740 0.000 0.000 0.274 95 N C 0.047 175.063 175.510 -0.823 0.000 0.987 95 N CA -0.184 52.541 53.050 -0.542 0.000 0.912 95 N CB 1.640 39.971 38.487 -0.260 0.000 1.177 95 N HN 0.625 nan 8.380 nan 0.000 0.490 96 S N 2.569 117.952 115.700 -0.529 0.000 2.402 96 S HA -0.034 4.436 4.470 0.000 0.000 0.229 96 S C 1.605 176.094 174.600 -0.185 0.000 1.021 96 S CA 0.786 58.800 58.200 -0.310 0.000 0.974 96 S CB -0.177 62.971 63.200 -0.087 0.000 0.800 96 S HN 0.582 nan 8.310 nan 0.000 0.484 97 L N 1.055 122.180 121.223 -0.165 0.000 2.131 97 L HA -0.011 4.329 4.340 0.000 0.000 0.206 97 L C 2.660 179.471 176.870 -0.100 0.000 1.087 97 L CA 1.470 56.249 54.840 -0.102 0.000 0.767 97 L CB -0.851 41.161 42.059 -0.078 0.000 0.917 97 L HN 0.431 nan 8.230 nan 0.000 0.441 98 T N -3.891 110.584 114.554 -0.132 0.000 3.022 98 T HA 0.227 4.577 4.350 0.000 0.000 0.250 98 T C 1.087 175.734 174.700 -0.088 0.000 1.060 98 T CA -0.231 61.812 62.100 -0.094 0.000 1.013 98 T CB 0.130 68.952 68.868 -0.077 0.000 0.982 98 T HN 0.210 nan 8.240 nan 0.000 0.508 99 I N 0.789 121.265 120.570 -0.157 0.000 6.133 99 I HA -0.232 3.938 4.170 0.000 0.000 0.126 99 I C -0.008 176.151 176.117 0.071 0.000 1.819 99 I CA 0.064 61.349 61.300 -0.025 0.000 2.061 99 I CB -2.364 35.665 38.000 0.049 0.000 3.437 99 I HN 0.319 nan 8.210 nan 0.000 0.177 100 N N 2.546 121.234 118.700 -0.020 0.000 2.509 100 N HA 0.319 5.059 4.740 0.000 0.000 0.287 100 N C 0.510 176.103 175.510 0.137 0.000 1.121 100 N CA 0.031 53.110 53.050 0.048 0.000 0.977 100 N CB 0.561 39.047 38.487 -0.001 0.000 1.167 100 N HN 0.243 nan 8.380 nan 0.000 0.476 101 N N 0.886 119.673 118.700 0.145 0.000 2.756 101 N HA -0.212 4.528 4.740 0.000 0.000 0.248 101 N C -1.307 174.369 175.510 0.277 0.000 1.062 101 N CA 0.411 53.562 53.050 0.167 0.000 0.696 101 N CB -1.094 37.478 38.487 0.142 0.000 0.946 101 N HN 0.638 nan 8.380 nan 0.000 0.548 102 D N 1.321 121.882 120.400 0.267 0.000 2.600 102 D HA 0.365 5.006 4.640 0.000 0.000 0.226 102 D C 0.064 176.393 176.300 0.047 0.000 1.119 102 D CA 0.146 54.272 54.000 0.209 0.000 1.051 102 D CB -0.239 40.721 40.800 0.266 0.000 1.106 102 D HN 0.503 nan 8.370 nan 0.000 0.491 103 I N 0.638 121.212 120.570 0.007 0.000 2.722 103 I HA 0.394 4.564 4.170 0.000 0.000 0.295 103 I C -1.214 174.897 176.117 -0.011 0.000 1.161 103 I CA -0.333 60.964 61.300 -0.004 0.000 1.032 103 I CB 2.215 40.231 38.000 0.026 0.000 1.244 103 I HN -0.086 nan 8.210 nan 0.000 0.421 104 T N 7.064 121.618 114.554 0.001 0.000 2.933 104 T HA 0.533 4.883 4.350 0.000 0.000 0.305 104 T C -1.420 173.348 174.700 0.114 0.000 1.092 104 T CA -0.395 61.735 62.100 0.051 0.000 1.008 104 T CB 1.727 70.596 68.868 0.002 0.000 1.102 104 T HN 0.259 nan 8.240 nan 0.000 0.469 105 L N 3.216 124.570 121.223 0.220 0.000 2.329 105 L HA 0.668 5.008 4.340 0.000 0.000 0.279 105 L C -1.060 176.071 176.870 0.436 0.000 1.014 105 L CA -0.798 54.234 54.840 0.321 0.000 0.814 105 L CB 1.386 43.623 42.059 0.298 0.000 1.257 105 L HN 0.577 nan 8.230 nan 0.000 0.424 106 L N 3.795 125.239 121.223 0.370 0.000 2.333 106 L HA 0.487 4.827 4.340 0.000 0.000 0.280 106 L C -0.423 176.438 176.870 -0.015 0.000 1.004 106 L CA -0.931 54.029 54.840 0.200 0.000 0.820 106 L CB 1.681 43.802 42.059 0.103 0.000 1.247 106 L HN 0.447 nan 8.230 nan 0.000 0.416 107 K N 4.701 124.946 120.400 -0.259 0.000 2.263 107 K HA 0.535 4.855 4.320 0.000 0.000 0.272 107 K C -0.896 175.473 176.600 -0.386 0.000 1.033 107 K CA -0.202 55.612 56.287 -0.788 0.000 0.884 107 K CB 0.593 32.600 32.500 -0.822 0.000 1.107 107 K HN 0.460 nan 8.250 nan 0.000 0.460 108 L N 3.027 124.034 121.223 -0.360 0.000 2.436 108 L HA 0.238 4.578 4.340 0.000 0.000 0.265 108 L C 0.921 177.694 176.870 -0.160 0.000 1.168 108 L CA -0.413 54.315 54.840 -0.187 0.000 0.815 108 L CB 1.249 43.233 42.059 -0.125 0.000 1.109 108 L HN 0.764 nan 8.230 nan 0.000 0.462 109 S N -0.811 114.830 115.700 -0.098 0.000 2.427 109 S HA -0.005 4.465 4.470 0.000 0.000 0.224 109 S C 0.648 175.213 174.600 -0.059 0.000 1.047 109 S CA 0.330 58.486 58.200 -0.074 0.000 0.953 109 S CB 0.306 63.474 63.200 -0.052 0.000 0.824 109 S HN 0.728 nan 8.310 nan 0.000 0.502 110 T N 3.379 117.905 114.554 -0.048 0.000 2.891 110 T HA 0.628 4.978 4.350 0.000 0.000 0.315 110 T C 0.067 174.746 174.700 -0.036 0.000 1.054 110 T CA -0.380 61.701 62.100 -0.032 0.000 0.958 110 T CB 0.745 69.603 68.868 -0.016 0.000 1.008 110 T HN 0.356 nan 8.240 nan 0.000 0.521 111 A N 2.967 125.758 122.820 -0.048 0.000 2.555 111 A HA 0.560 4.880 4.320 0.000 0.000 0.233 111 A C 0.863 178.427 177.584 -0.033 0.000 1.060 111 A CA -0.454 51.547 52.037 -0.060 0.000 0.759 111 A CB -0.061 18.895 19.000 -0.073 0.000 0.995 111 A HN 0.968 nan 8.150 nan 0.000 0.506 112 A N 1.595 124.396 122.820 -0.032 0.000 2.316 112 A HA 0.560 4.880 4.320 0.000 0.000 0.284 112 A C 0.557 178.141 177.584 0.000 0.000 1.115 112 A CA 0.193 52.257 52.037 0.045 0.000 0.812 112 A CB 0.429 19.543 19.000 0.189 0.000 1.064 112 A HN 1.335 nan 8.150 nan 0.000 0.489 113 S N 2.026 117.791 115.700 0.108 0.000 2.423 113 S HA 0.558 5.028 4.470 0.000 0.000 0.317 113 S C -0.623 174.158 174.600 0.301 0.000 1.065 113 S CA -0.553 57.714 58.200 0.112 0.000 1.111 113 S CB -0.605 62.643 63.200 0.081 0.000 0.968 113 S HN 0.372 nan 8.310 nan 0.000 0.474 114 F N 3.104 123.083 119.950 0.049 0.000 2.459 114 F HA 0.563 5.090 4.527 0.000 0.000 0.346 114 F C 1.262 177.086 175.800 0.041 0.000 1.128 114 F CA -0.399 57.634 58.000 0.055 0.000 1.268 114 F CB 1.106 40.146 39.000 0.066 0.000 1.161 114 F HN 0.611 nan 8.300 nan 0.000 0.583 115 S N 0.203 116.007 115.700 0.174 0.000 3.047 115 S HA 0.161 4.631 4.470 0.000 0.000 0.308 115 S C 0.646 175.252 174.600 0.011 0.000 1.245 115 S CA -0.472 57.779 58.200 0.084 0.000 1.109 115 S CB 0.466 63.709 63.200 0.072 0.000 1.417 115 S HN 0.581 nan 8.310 nan 0.000 0.555 116 Q N 0.459 120.256 119.800 -0.005 0.000 2.061 116 Q HA -0.101 4.240 4.340 0.000 0.000 0.204 116 Q C 1.677 177.633 176.000 -0.073 0.000 0.984 116 Q CA 2.113 57.891 55.803 -0.042 0.000 0.846 116 Q CB -0.516 28.198 28.738 -0.040 0.000 0.902 116 Q HN 0.831 nan 8.270 nan 0.000 0.421 117 T N -3.199 111.323 114.554 -0.054 0.000 3.086 117 T HA 0.247 4.597 4.350 0.000 0.000 0.250 117 T C 0.335 174.998 174.700 -0.061 0.000 1.074 117 T CA -0.226 61.836 62.100 -0.064 0.000 0.988 117 T CB 0.379 69.230 68.868 -0.029 0.000 0.988 117 T HN -0.095 nan 8.240 nan 0.000 0.530 118 V N 1.559 121.430 119.914 -0.071 0.000 2.462 118 V HA 0.631 4.751 4.120 0.000 0.000 0.288 118 V C -0.647 175.211 176.094 -0.394 0.000 1.020 118 V CA -0.647 61.591 62.300 -0.104 0.000 0.857 118 V CB 1.476 33.336 31.823 0.061 0.000 1.013 118 V HN 0.417 nan 8.190 nan 0.000 0.431 119 S N 2.118 117.504 115.700 -0.523 0.000 2.720 119 S HA 0.931 5.401 4.470 0.000 0.000 0.287 119 S C -0.230 174.035 174.600 -0.559 0.000 1.168 119 S CA -0.338 57.349 58.200 -0.854 0.000 0.832 119 S CB 2.072 65.103 63.200 -0.283 0.000 1.166 119 S HN 1.016 nan 8.310 nan 0.000 0.493 120 A N 0.587 123.219 122.820 -0.313 0.000 2.306 120 A HA 0.832 5.152 4.320 0.000 0.000 0.330 120 A C -0.429 177.259 177.584 0.173 0.000 1.146 120 A CA -0.659 51.450 52.037 0.120 0.000 0.827 120 A CB 0.935 20.116 19.000 0.301 0.000 1.178 120 A HN 0.649 nan 8.150 nan 0.000 0.490 121 V N 0.804 120.665 119.914 -0.088 0.000 2.834 121 V HA 0.447 4.567 4.120 0.000 0.000 0.313 121 V C 0.134 176.025 176.094 -0.339 0.000 1.060 121 V CA -0.644 61.241 62.300 -0.692 0.000 0.989 121 V CB 1.247 32.194 31.823 -1.460 0.000 1.041 121 V HN 1.055 nan 8.190 nan 0.000 0.459 122 C N 5.203 124.307 119.300 -0.326 0.000 2.520 122 C HA 0.507 4.967 4.460 0.000 0.000 0.376 122 C C 0.167 175.062 174.990 -0.158 0.000 1.268 122 C CA -0.714 58.209 59.018 -0.159 0.000 2.414 122 C CB 0.055 27.739 27.740 -0.094 0.000 2.521 122 C HN 0.737 nan 8.230 nan 0.000 0.618 123 L N 3.663 124.833 121.223 -0.088 0.000 2.325 123 L HA 0.500 4.840 4.340 0.000 0.000 0.278 123 L C -1.538 175.318 176.870 -0.024 0.000 1.023 123 L CA -1.041 53.755 54.840 -0.073 0.000 0.811 123 L CB 1.321 43.341 42.059 -0.065 0.000 1.249 123 L HN 0.613 nan 8.230 nan 0.000 0.431 124 P HA 0.324 nan 4.420 nan 0.000 0.284 124 P C -0.962 176.365 177.300 0.045 0.000 1.292 124 P CA -0.476 62.674 63.100 0.083 0.000 0.800 124 P CB 1.313 33.127 31.700 0.191 0.000 1.188 125 S N -1.635 114.095 115.700 0.051 0.000 2.687 125 S HA 0.514 4.985 4.470 0.000 0.000 0.283 125 S C 1.228 175.843 174.600 0.025 0.000 1.170 125 S CA -0.188 58.023 58.200 0.018 0.000 1.008 125 S CB 1.093 64.295 63.200 0.003 0.000 1.026 125 S HN 0.580 nan 8.310 nan 0.000 0.541 126 A N 1.313 124.138 122.820 0.008 0.000 2.024 126 A HA -0.029 4.291 4.320 0.000 0.000 0.220 126 A C 2.091 179.682 177.584 0.012 0.000 1.164 126 A CA 1.744 53.787 52.037 0.010 0.000 0.643 126 A CB -1.200 17.799 19.000 -0.001 0.000 0.806 126 A HN 1.309 nan 8.150 nan 0.000 0.451 127 S N -0.869 114.832 115.700 0.001 0.000 2.540 127 S HA 0.126 4.596 4.470 0.000 0.000 0.218 127 S C -0.138 174.445 174.600 -0.028 0.000 0.977 127 S CA -0.397 57.797 58.200 -0.011 0.000 0.918 127 S CB -0.136 63.053 63.200 -0.019 0.000 0.806 127 S HN 0.351 nan 8.310 nan 0.000 0.496 128 D N 2.820 123.207 120.400 -0.021 0.000 2.414 128 D HA 0.366 5.006 4.640 0.000 0.000 0.242 128 D C -0.788 175.442 176.300 -0.116 0.000 1.129 128 D CA 0.578 54.521 54.000 -0.095 0.000 0.885 128 D CB 0.965 41.747 40.800 -0.030 0.000 1.198 128 D HN 0.326 nan 8.370 nan 0.000 0.437 129 D N 0.964 121.199 120.400 -0.275 0.000 2.549 129 D HA 0.256 4.896 4.640 0.000 0.000 0.251 129 D C -1.294 174.779 176.300 -0.379 0.000 1.153 129 D CA -0.539 53.346 54.000 -0.192 0.000 0.861 129 D CB 0.378 41.111 40.800 -0.112 0.000 1.207 129 D HN 0.053 nan 8.370 nan 0.000 0.543 130 F N 2.731 122.676 119.950 -0.008 0.000 2.313 130 F HA 0.524 5.051 4.527 0.000 0.000 0.369 130 F C 0.923 176.721 175.800 -0.004 0.000 1.109 130 F CA -0.895 57.101 58.000 -0.006 0.000 1.132 130 F CB 1.166 40.161 39.000 -0.008 0.000 1.291 130 F HN 0.359 nan 8.300 nan 0.000 0.496 131 A N 2.613 125.478 122.820 0.075 0.000 2.531 131 A HA 0.528 4.848 4.320 0.000 0.000 0.236 131 A C 0.566 178.193 177.584 0.072 0.000 1.062 131 A CA -0.121 51.948 52.037 0.053 0.000 0.760 131 A CB -0.076 18.935 19.000 0.018 0.000 0.995 131 A HN 0.888 nan 8.150 nan 0.000 0.501 132 A N 1.082 123.932 122.820 0.050 0.000 2.507 132 A HA 0.488 4.808 4.320 0.000 0.000 0.235 132 A C 1.713 179.319 177.584 0.037 0.000 1.070 132 A CA 0.842 52.905 52.037 0.042 0.000 0.768 132 A CB -0.543 18.474 19.000 0.028 0.000 1.011 132 A HN 2.780 nan 8.150 nan 0.000 0.502 133 G N 0.603 109.424 108.800 0.034 0.000 2.241 133 G HA2 -0.223 3.738 3.960 0.000 0.000 0.244 133 G HA3 -0.223 3.738 3.960 0.000 0.000 0.244 133 G C 0.547 175.469 174.900 0.038 0.000 0.998 133 G CA 0.549 45.667 45.100 0.030 0.000 0.621 133 G HN 1.276 nan 8.290 nan 0.000 0.519 134 T N 2.635 117.222 114.554 0.054 0.000 2.867 134 T HA 0.434 4.784 4.350 0.000 0.000 0.297 134 T C 0.627 175.360 174.700 0.055 0.000 0.989 134 T CA 0.978 63.120 62.100 0.070 0.000 1.159 134 T CB 0.968 69.908 68.868 0.120 0.000 0.928 134 T HN 0.247 nan 8.240 nan 0.000 0.538 135 T N 4.551 119.136 114.554 0.052 0.000 2.752 135 T HA 0.303 4.653 4.350 0.000 0.000 0.295 135 T C 0.388 175.115 174.700 0.044 0.000 0.923 135 T CA -0.468 61.657 62.100 0.042 0.000 1.112 135 T CB -0.307 68.588 68.868 0.044 0.000 0.884 135 T HN 0.685 nan 8.240 nan 0.000 0.525 136 C N 3.079 122.391 119.300 0.021 0.000 2.857 136 C HA 0.891 5.351 4.460 0.000 0.000 0.397 136 C C 0.044 175.029 174.990 -0.010 0.000 1.558 136 C CA -0.683 58.336 59.018 0.002 0.000 1.694 136 C CB 1.494 29.207 27.740 -0.044 0.000 2.120 136 C HN 0.593 nan 8.230 nan 0.000 0.475 137 V N 0.126 120.012 119.914 -0.048 0.000 2.925 137 V HA 0.747 4.867 4.120 0.000 0.000 0.311 137 V C -0.389 175.577 176.094 -0.213 0.000 1.104 137 V CA -0.193 62.038 62.300 -0.115 0.000 0.954 137 V CB 1.934 33.689 31.823 -0.113 0.000 1.022 137 V HN 0.961 nan 8.190 nan 0.000 0.427 138 T N 2.105 116.513 114.554 -0.243 0.000 2.900 138 T HA 0.808 5.158 4.350 0.000 0.000 0.295 138 T C -0.551 173.941 174.700 -0.346 0.000 1.044 138 T CA 0.057 62.005 62.100 -0.252 0.000 0.995 138 T CB 1.677 70.456 68.868 -0.147 0.000 1.072 138 T HN 1.119 nan 8.240 nan 0.000 0.473 139 T N 0.380 114.708 114.554 -0.378 0.000 2.865 139 T HA 0.957 5.307 4.350 0.000 0.000 0.294 139 T C 0.070 174.568 174.700 -0.337 0.000 1.119 139 T CA -0.293 61.541 62.100 -0.443 0.000 1.007 139 T CB 1.635 70.074 68.868 -0.715 0.000 1.225 139 T HN 1.289 nan 8.240 nan 0.000 0.515 140 G N -0.794 107.741 108.800 -0.441 0.000 2.337 140 G HA2 0.335 4.295 3.960 0.000 0.000 0.298 140 G HA3 0.335 4.295 3.960 0.000 0.000 0.298 140 G C -1.573 173.052 174.900 -0.459 0.000 1.335 140 G CA -0.856 44.014 45.100 -0.384 0.000 0.875 140 G HN 0.703 nan 8.290 nan 0.000 0.579 141 W N 1.452 122.683 121.300 -0.115 0.000 2.764 141 W HA 0.451 5.112 4.660 0.000 0.000 0.427 141 W C 0.949 177.400 176.519 -0.113 0.000 0.896 141 W CA -0.248 56.962 57.345 -0.226 0.000 2.307 141 W CB 0.934 30.059 29.460 -0.559 0.000 1.192 141 W HN 0.824 nan 8.180 nan 0.000 0.731 142 G N 0.664 109.544 108.800 0.133 0.000 2.599 142 G HA2 0.394 4.354 3.960 0.000 0.000 0.264 142 G HA3 0.394 4.354 3.960 0.000 0.000 0.264 142 G C -0.058 174.905 174.900 0.106 0.000 1.200 142 G CA -0.713 44.476 45.100 0.148 0.000 0.896 142 G HN 0.020 nan 8.290 nan 0.000 0.536 143 L N -0.016 121.278 121.223 0.118 0.000 2.514 143 L HA 0.048 4.389 4.340 0.000 0.000 0.280 143 L C 2.006 178.921 176.870 0.075 0.000 1.223 143 L CA 0.305 55.206 54.840 0.102 0.000 0.864 143 L CB 0.664 42.800 42.059 0.128 0.000 1.118 143 L HN 0.786 nan 8.230 nan 0.000 0.494 144 T N -0.559 114.030 114.554 0.059 0.000 3.107 144 T HA 0.170 4.520 4.350 0.000 0.000 0.249 144 T C 0.388 175.119 174.700 0.051 0.000 1.096 144 T CA -0.218 61.907 62.100 0.042 0.000 1.012 144 T CB -0.042 68.843 68.868 0.028 0.000 0.977 144 T HN 0.708 nan 8.240 nan 0.000 0.527 145 R N -0.302 120.241 120.500 0.072 0.000 2.725 145 R HA 0.385 4.725 4.340 0.000 0.000 0.254 145 R C -1.685 174.689 176.300 0.125 0.000 1.076 145 R CA -1.056 55.096 56.100 0.087 0.000 0.940 145 R CB 0.604 30.933 30.300 0.049 0.000 1.260 145 R HN 0.232 nan 8.270 nan 0.000 0.466 146 Y N 0.000 120.313 120.300 0.021 0.000 2.660 146 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 146 Y CA 0.000 58.114 58.100 0.023 0.000 1.940 146 Y CB 0.000 38.473 38.460 0.021 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758