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 8gch_1_F 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 0.000 176.111 176.117 -0.010 0.000 1.063 16 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 16 I CB 0.000 37.958 38.000 -0.069 0.000 1.214 17 V N 6.156 126.072 119.914 0.004 0.000 2.465 17 V HA 0.387 4.509 4.120 0.002 0.000 0.279 17 V C 0.616 176.712 176.094 0.003 0.000 1.045 17 V CA -0.221 62.087 62.300 0.014 0.000 0.938 17 V CB 1.168 33.008 31.823 0.028 0.000 0.986 17 V HN 0.960 nan 8.190 nan 0.000 0.467 18 N N 2.300 121.003 118.700 0.006 0.000 2.818 18 N HA -0.136 4.605 4.740 0.002 0.000 0.250 18 N C 0.456 175.965 175.510 -0.002 0.000 1.108 18 N CA 1.145 54.198 53.050 0.004 0.000 0.745 18 N CB -1.100 37.390 38.487 0.005 0.000 1.104 18 N HN 0.950 nan 8.380 nan 0.000 0.557 19 G N 0.054 108.849 108.800 -0.009 0.000 2.509 19 G HA2 0.556 4.518 3.960 0.002 0.000 0.269 19 G HA3 0.556 4.518 3.960 0.002 0.000 0.269 19 G C -0.069 174.831 174.900 -0.000 0.000 1.416 19 G CA 0.103 45.194 45.100 -0.015 0.000 1.052 19 G HN 0.401 nan 8.290 nan 0.000 0.542 20 E N -1.507 118.696 120.200 0.005 0.000 2.392 20 E HA 0.340 4.692 4.350 0.002 0.000 0.279 20 E C -1.191 175.434 176.600 0.042 0.000 0.964 20 E CA -0.801 55.615 56.400 0.026 0.000 0.777 20 E CB 1.702 31.424 29.700 0.037 0.000 1.249 20 E HN 0.385 nan 8.360 nan 0.000 0.449 21 E N 0.887 121.126 120.200 0.065 0.000 2.384 21 E HA 0.300 4.651 4.350 0.002 0.000 0.266 21 E C -0.599 176.097 176.600 0.160 0.000 1.012 21 E CA -0.056 56.419 56.400 0.124 0.000 0.901 21 E CB 0.827 30.627 29.700 0.166 0.000 0.967 21 E HN 0.537 nan 8.360 nan 0.000 0.435 22 A N 3.403 126.366 122.820 0.238 0.000 2.304 22 A HA 0.290 4.611 4.320 0.002 0.000 0.271 22 A C -0.311 177.303 177.584 0.051 0.000 1.091 22 A CA -0.668 51.499 52.037 0.217 0.000 0.812 22 A CB 0.821 20.038 19.000 0.361 0.000 1.056 22 A HN 0.486 nan 8.150 nan 0.000 0.489 23 V N 2.603 122.445 119.914 -0.121 0.000 2.585 23 V HA 0.134 4.256 4.120 0.002 0.000 0.296 23 V C -2.047 173.795 176.094 -0.421 0.000 1.035 23 V CA -0.763 61.367 62.300 -0.283 0.000 1.084 23 V CB 0.399 32.054 31.823 -0.279 0.000 0.953 23 V HN 0.743 nan 8.190 nan 0.000 0.483 24 P HA 0.155 nan 4.420 nan 0.000 0.262 24 P C 0.939 178.028 177.300 -0.352 0.000 1.182 24 P CA 1.303 63.926 63.100 -0.795 0.000 0.761 24 P CB 0.423 31.491 31.700 -1.052 0.000 0.795 25 G N 2.858 111.550 108.800 -0.179 0.000 2.166 25 G HA2 -0.323 3.639 3.960 0.002 0.000 0.260 25 G HA3 -0.323 3.639 3.960 0.002 0.000 0.260 25 G C 1.033 175.759 174.900 -0.291 0.000 0.986 25 G CA 0.647 45.651 45.100 -0.161 0.000 0.683 25 G HN 0.616 nan 8.290 nan 0.000 0.527 26 S N -1.874 113.571 115.700 -0.425 0.000 2.562 26 S HA 0.182 4.654 4.470 0.002 0.000 0.221 26 S C 0.676 174.666 174.600 -1.018 0.000 0.975 26 S CA 0.550 58.326 58.200 -0.706 0.000 0.918 26 S CB -0.205 62.502 63.200 -0.822 0.000 0.772 26 S HN 0.635 nan 8.310 nan 0.000 0.531 27 W N 2.245 123.247 121.300 -0.497 0.000 1.950 27 W HA 0.432 5.093 4.660 0.003 0.000 0.289 27 W C -2.116 173.857 176.519 -0.910 0.000 0.883 27 W CA -2.200 54.613 57.345 -0.885 0.000 2.031 27 W CB 0.974 30.078 29.460 -0.594 0.000 2.266 27 W HN 0.080 nan 8.180 nan 0.000 0.400 28 P HA -0.212 nan 4.420 nan 0.000 0.221 28 P C 0.883 178.031 177.300 -0.253 0.000 1.145 28 P CA 1.758 64.614 63.100 -0.407 0.000 0.795 28 P CB 0.040 31.543 31.700 -0.329 0.000 0.775 29 W N 0.027 121.339 121.300 0.020 0.000 2.863 29 W HA 0.285 4.947 4.660 0.002 0.000 0.258 29 W C 0.844 177.404 176.519 0.068 0.000 1.298 29 W CA -0.417 56.936 57.345 0.012 0.000 1.451 29 W CB -1.643 27.828 29.460 0.018 0.000 1.107 29 W HN -0.135 nan 8.180 nan 0.000 0.641 30 Q N 3.048 122.854 119.800 0.010 0.000 2.244 30 Q HA 0.256 4.598 4.340 0.002 0.000 0.278 30 Q C -0.185 175.936 176.000 0.203 0.000 1.093 30 Q CA 0.056 55.926 55.803 0.112 0.000 0.916 30 Q CB 0.734 29.450 28.738 -0.037 0.000 1.159 30 Q HN 0.265 nan 8.270 nan 0.000 0.384 31 V N 1.108 121.161 119.914 0.232 0.000 3.046 31 V HA 0.880 5.002 4.120 0.002 0.000 0.316 31 V C -0.610 175.633 176.094 0.247 0.000 1.104 31 V CA -0.564 61.863 62.300 0.212 0.000 1.006 31 V CB 2.004 33.907 31.823 0.133 0.000 1.058 31 V HN 0.733 nan 8.190 nan 0.000 0.440 32 S N 2.096 117.864 115.700 0.114 0.000 2.503 32 S HA 0.772 5.244 4.470 0.002 0.000 0.301 32 S C -1.170 173.300 174.600 -0.215 0.000 1.087 32 S CA -0.608 57.586 58.200 -0.010 0.000 1.042 32 S CB 1.259 64.365 63.200 -0.157 0.000 1.043 32 S HN 0.758 nan 8.310 nan 0.000 0.489 33 L N 4.190 125.119 121.223 -0.490 0.000 2.265 33 L HA 0.546 4.888 4.340 0.002 0.000 0.289 33 L C 0.167 176.547 176.870 -0.816 0.000 1.033 33 L CA 0.342 54.783 54.840 -0.664 0.000 0.814 33 L CB 1.031 42.591 42.059 -0.831 0.000 1.203 33 L HN 0.769 nan 8.230 nan 0.000 0.423 34 Q N 1.360 120.987 119.800 -0.288 0.000 2.345 34 Q HA 0.429 4.771 4.340 0.002 0.000 0.268 34 Q C -0.802 175.382 176.000 0.306 0.000 1.054 34 Q CA -0.963 54.842 55.803 0.003 0.000 0.835 34 Q CB 2.598 31.321 28.738 -0.024 0.000 1.339 34 Q HN 0.666 nan 8.270 nan 0.000 0.447 35 D N 0.167 120.812 120.400 0.408 0.000 2.506 35 D HA 0.103 4.744 4.640 0.002 0.000 0.272 35 D C 0.329 176.721 176.300 0.154 0.000 1.214 35 D CA -0.421 53.745 54.000 0.277 0.000 1.067 35 D CB 0.714 41.631 40.800 0.194 0.000 1.117 35 D HN 0.304 nan 8.370 nan 0.000 0.578 36 K N -1.382 119.071 120.400 0.090 0.000 2.152 36 K HA -0.121 4.201 4.320 0.002 0.000 0.206 36 K C 1.779 178.414 176.600 0.059 0.000 1.048 36 K CA 1.763 58.083 56.287 0.056 0.000 0.933 36 K CB -0.454 32.062 32.500 0.027 0.000 0.721 36 K HN 0.689 nan 8.250 nan 0.000 0.447 37 T N -2.314 112.286 114.554 0.076 0.000 3.160 37 T HA 0.110 4.461 4.350 0.002 0.000 0.257 37 T C 1.292 176.056 174.700 0.107 0.000 1.147 37 T CA 0.568 62.712 62.100 0.074 0.000 1.064 37 T CB 0.022 68.919 68.868 0.048 0.000 0.949 37 T HN 0.383 nan 8.240 nan 0.000 0.526 38 G N 0.785 109.658 108.800 0.122 0.000 2.143 38 G HA2 -0.239 3.722 3.960 0.002 0.000 0.249 38 G HA3 -0.239 3.722 3.960 0.002 0.000 0.249 38 G C -0.211 174.780 174.900 0.151 0.000 0.981 38 G CA -0.014 45.145 45.100 0.099 0.000 0.665 38 G HN 0.658 nan 8.290 nan 0.000 0.528 39 F N 2.404 122.393 119.950 0.065 0.000 2.467 39 F HA 0.568 5.096 4.527 0.002 0.000 0.362 39 F C 0.873 176.769 175.800 0.161 0.000 1.090 39 F CA -1.119 56.943 58.000 0.102 0.000 1.202 39 F CB 0.386 39.453 39.000 0.111 0.000 1.113 39 F HN 0.326 nan 8.300 nan 0.000 0.541 40 H N 6.911 125.630 119.070 -0.586 0.000 2.819 40 H HA 0.226 4.784 4.556 0.002 0.000 0.303 40 H C 0.015 174.941 175.328 -0.669 0.000 1.058 40 H CA -0.050 55.668 56.048 -0.549 0.000 1.471 40 H CB 0.312 29.764 29.762 -0.518 0.000 1.480 40 H HN 0.609 nan 8.280 nan 0.000 0.517 41 F N 1.543 121.090 119.950 -0.673 0.000 2.784 41 F HA 0.447 4.975 4.527 0.002 0.000 0.323 41 F C -0.476 175.116 175.800 -0.348 0.000 1.085 41 F CA -0.739 57.048 58.000 -0.356 0.000 1.196 41 F CB -0.058 38.939 39.000 -0.005 0.000 1.053 41 F HN 0.441 nan 8.300 nan 0.000 0.578 42 c N 0.325 118.289 118.600 -1.061 0.000 3.312 42 c HA 0.758 5.329 4.570 0.002 0.000 0.332 42 c C 0.516 174.288 174.090 -0.530 0.000 1.340 42 c CA -0.569 55.417 56.329 -0.572 0.000 1.265 42 c CB 1.209 43.477 42.510 -0.402 0.000 1.563 42 c HN 0.678 nan 8.230 nan 0.000 0.471 43 G N -0.098 108.610 108.800 -0.155 0.000 2.521 43 G HA2 0.813 4.774 3.960 0.002 0.000 0.323 43 G HA3 0.813 4.774 3.960 0.002 0.000 0.323 43 G C -0.372 174.514 174.900 -0.024 0.000 1.211 43 G CA 0.193 45.308 45.100 0.025 0.000 0.979 43 G HN 1.389 nan 8.290 nan 0.000 0.490 44 G N -1.665 107.165 108.800 0.051 0.000 2.649 44 G HA2 0.548 4.510 3.960 0.002 0.000 0.290 44 G HA3 0.548 4.510 3.960 0.002 0.000 0.290 44 G C -1.404 173.576 174.900 0.133 0.000 1.426 44 G CA -0.326 44.807 45.100 0.056 0.000 0.794 44 G HN 0.864 nan 8.290 nan 0.000 0.483 45 S N -0.309 115.478 115.700 0.145 0.000 2.672 45 S HA 0.466 4.938 4.470 0.002 0.000 0.291 45 S C -0.351 174.371 174.600 0.204 0.000 1.145 45 S CA -0.490 57.843 58.200 0.222 0.000 1.013 45 S CB 1.365 64.653 63.200 0.147 0.000 1.017 45 S HN 0.563 nan 8.310 nan 0.000 0.487 46 L N 3.920 125.309 121.223 0.276 0.000 2.416 46 L HA 0.336 4.677 4.340 0.002 0.000 0.272 46 L C 1.206 178.224 176.870 0.246 0.000 1.161 46 L CA 0.063 55.074 54.840 0.285 0.000 0.845 46 L CB 0.457 42.714 42.059 0.330 0.000 1.119 46 L HN 0.799 nan 8.230 nan 0.000 0.464 47 I N -0.592 120.121 120.570 0.239 0.000 4.181 47 I HA 0.319 4.491 4.170 0.002 0.000 0.331 47 I C 0.029 176.281 176.117 0.225 0.000 1.312 47 I CA -0.228 61.165 61.300 0.156 0.000 1.146 47 I CB 0.442 38.483 38.000 0.068 0.000 1.074 47 I HN 0.727 nan 8.210 nan 0.000 0.402 48 N N -1.088 117.816 118.700 0.341 0.000 3.356 48 N HA 0.051 4.792 4.740 0.002 0.000 0.246 48 N C -0.158 175.502 175.510 0.249 0.000 1.480 48 N CA -0.339 52.896 53.050 0.309 0.000 0.877 48 N CB 0.804 39.403 38.487 0.187 0.000 1.431 48 N HN -0.208 nan 8.380 nan 0.000 0.500 49 E N -1.119 118.996 120.200 -0.141 0.000 2.338 49 E HA 0.048 4.400 4.350 0.002 0.000 0.197 49 E C 0.103 176.666 176.600 -0.062 0.000 1.007 49 E CA 1.039 57.240 56.400 -0.331 0.000 0.849 49 E CB -0.671 28.694 29.700 -0.557 0.000 0.774 49 E HN 0.498 nan 8.360 nan 0.000 0.506 50 N N -1.805 116.919 118.700 0.040 0.000 2.171 50 N HA 0.093 4.835 4.740 0.002 0.000 0.212 50 N C -0.668 174.717 175.510 -0.209 0.000 1.184 50 N CA 0.053 53.055 53.050 -0.080 0.000 0.888 50 N CB 0.715 39.142 38.487 -0.099 0.000 1.038 50 N HN 0.265 nan 8.380 nan 0.000 0.517 51 W N 0.569 121.900 121.300 0.051 0.000 2.998 51 W HA 0.524 5.186 4.660 0.003 0.000 0.335 51 W C -0.709 175.859 176.519 0.081 0.000 1.110 51 W CA -0.577 56.801 57.345 0.056 0.000 1.230 51 W CB 1.343 30.814 29.460 0.018 0.000 1.405 51 W HN -0.430 nan 8.180 nan 0.000 0.493 52 V N 3.379 123.481 119.914 0.313 0.000 2.604 52 V HA 0.530 4.652 4.120 0.002 0.000 0.305 52 V C -0.579 175.635 176.094 0.198 0.000 1.043 52 V CA -1.096 61.333 62.300 0.215 0.000 0.888 52 V CB 1.797 33.706 31.823 0.143 0.000 0.995 52 V HN 0.304 nan 8.190 nan 0.000 0.429 53 V N 3.962 123.958 119.914 0.138 0.000 2.472 53 V HA 0.730 4.852 4.120 0.002 0.000 0.290 53 V C 0.256 176.379 176.094 0.049 0.000 1.037 53 V CA 0.216 62.567 62.300 0.084 0.000 0.908 53 V CB 1.783 33.630 31.823 0.041 0.000 0.985 53 V HN 1.050 nan 8.190 nan 0.000 0.454 54 T N 3.010 117.577 114.554 0.021 0.000 2.645 54 T HA 0.738 5.089 4.350 0.002 0.000 0.300 54 T C -1.019 173.641 174.700 -0.067 0.000 1.210 54 T CA 0.158 62.243 62.100 -0.026 0.000 1.034 54 T CB 1.691 70.536 68.868 -0.038 0.000 1.537 54 T HN 0.930 nan 8.240 nan 0.000 0.492 55 A N 0.568 123.308 122.820 -0.134 0.000 2.309 55 A HA 0.744 5.065 4.320 0.002 0.000 0.298 55 A C 1.430 178.843 177.584 -0.286 0.000 1.165 55 A CA 0.231 52.142 52.037 -0.210 0.000 0.821 55 A CB 0.451 19.264 19.000 -0.311 0.000 1.102 55 A HN 1.179 nan 8.150 nan 0.000 0.500 56 A N 1.367 123.974 122.820 -0.354 0.000 1.908 56 A HA -0.182 4.139 4.320 0.002 0.000 0.218 56 A C 1.784 179.096 177.584 -0.453 0.000 1.181 56 A CA 1.829 53.530 52.037 -0.560 0.000 0.627 56 A CB -1.096 17.192 19.000 -1.185 0.000 0.818 56 A HN 1.122 nan 8.150 nan 0.000 0.445 57 H N -1.757 117.147 119.070 -0.277 0.000 2.568 57 H HA -0.061 4.497 4.556 0.003 0.000 0.281 57 H C 1.639 176.997 175.328 0.049 0.000 1.028 57 H CA 1.161 57.212 56.048 0.005 0.000 1.199 57 H CB -0.699 29.147 29.762 0.140 0.000 1.352 57 H HN 0.421 nan 8.280 nan 0.000 0.605 58 c N 0.939 119.377 118.600 -0.269 0.000 2.448 58 c HA 0.115 4.687 4.570 0.002 0.000 0.280 58 c C 2.033 176.188 174.090 0.109 0.000 1.398 58 c CA 0.964 57.270 56.329 -0.039 0.000 1.774 58 c CB -1.126 41.358 42.510 -0.043 0.000 1.888 58 c HN 0.927 nan 8.230 nan 0.000 0.519 59 G N 1.007 109.828 108.800 0.034 0.000 2.305 59 G HA2 -0.217 3.745 3.960 0.002 0.000 0.287 59 G HA3 -0.217 3.745 3.960 0.002 0.000 0.287 59 G C 0.047 174.965 174.900 0.030 0.000 1.036 59 G CA 0.349 45.465 45.100 0.027 0.000 0.887 59 G HN 0.442 nan 8.290 nan 0.000 0.505 60 V N 0.642 120.610 119.914 0.090 0.000 2.763 60 V HA 0.551 4.672 4.120 0.002 0.000 0.306 60 V C 1.148 177.273 176.094 0.052 0.000 1.059 60 V CA 0.778 63.159 62.300 0.135 0.000 1.138 60 V CB 1.131 33.043 31.823 0.148 0.000 0.940 60 V HN 1.033 nan 8.190 nan 0.000 0.489 61 T N -0.726 113.857 114.554 0.048 0.000 2.916 61 T HA 0.332 4.683 4.350 0.002 0.000 0.292 61 T C 0.872 175.581 174.700 0.015 0.000 1.064 61 T CA 0.077 62.182 62.100 0.009 0.000 1.011 61 T CB 1.665 70.525 68.868 -0.014 0.000 1.152 61 T HN 0.835 nan 8.240 nan 0.000 0.510 62 T N -0.882 113.666 114.554 -0.010 0.000 3.155 62 T HA 0.018 4.369 4.350 0.002 0.000 0.264 62 T C 1.460 176.159 174.700 -0.000 0.000 1.160 62 T CA 0.781 62.873 62.100 -0.013 0.000 1.075 62 T CB -0.659 68.188 68.868 -0.034 0.000 0.921 62 T HN 0.482 nan 8.240 nan 0.000 0.533 63 S N 0.889 116.594 115.700 0.008 0.000 2.535 63 S HA 0.134 4.606 4.470 0.002 0.000 0.214 63 S C 0.450 175.074 174.600 0.040 0.000 0.980 63 S CA -0.333 57.874 58.200 0.013 0.000 0.907 63 S CB 0.077 63.277 63.200 -0.001 0.000 0.790 63 S HN 0.606 nan 8.310 nan 0.000 0.510 64 D N 1.062 121.503 120.400 0.069 0.000 2.388 64 D HA 0.460 5.102 4.640 0.002 0.000 0.254 64 D C -0.376 175.972 176.300 0.081 0.000 1.111 64 D CA -0.100 53.982 54.000 0.137 0.000 0.993 64 D CB 1.643 42.608 40.800 0.276 0.000 1.118 64 D HN -0.093 nan 8.370 nan 0.000 0.502 65 V N 0.804 120.761 119.914 0.073 0.000 2.735 65 V HA 0.237 4.358 4.120 0.002 0.000 0.310 65 V C 0.011 176.097 176.094 -0.013 0.000 1.061 65 V CA -0.918 61.395 62.300 0.022 0.000 0.913 65 V CB 2.303 34.136 31.823 0.016 0.000 1.005 65 V HN 0.245 nan 8.190 nan 0.000 0.428 66 V N 4.416 124.322 119.914 -0.013 0.000 2.432 66 V HA 0.373 4.495 4.120 0.002 0.000 0.275 66 V C -0.173 175.913 176.094 -0.014 0.000 1.043 66 V CA -0.286 62.002 62.300 -0.020 0.000 0.925 66 V CB 1.658 33.487 31.823 0.010 0.000 0.985 66 V HN 0.614 nan 8.190 nan 0.000 0.466 67 V N 4.934 124.829 119.914 -0.030 0.000 2.357 67 V HA 0.766 4.887 4.120 0.002 0.000 0.284 67 V C 0.343 176.448 176.094 0.018 0.000 1.018 67 V CA -0.461 61.823 62.300 -0.028 0.000 0.841 67 V CB 1.296 33.066 31.823 -0.089 0.000 0.991 67 V HN 0.962 nan 8.190 nan 0.000 0.437 68 A N 3.217 126.066 122.820 0.048 0.000 2.337 68 A HA 0.821 5.142 4.320 0.002 0.000 0.331 68 A C 1.103 178.736 177.584 0.082 0.000 1.137 68 A CA 0.031 52.121 52.037 0.088 0.000 0.807 68 A CB 1.195 20.260 19.000 0.109 0.000 1.250 68 A HN 2.044 nan 8.150 nan 0.000 0.468 69 G N 0.238 109.097 108.800 0.098 0.000 2.148 69 G HA2 -0.197 3.764 3.960 0.002 0.000 0.254 69 G HA3 -0.197 3.764 3.960 0.002 0.000 0.254 69 G C 0.005 174.977 174.900 0.120 0.000 0.981 69 G CA 0.672 45.825 45.100 0.089 0.000 0.670 69 G HN 0.857 nan 8.290 nan 0.000 0.528 70 E N -1.387 118.909 120.200 0.159 0.000 2.319 70 E HA 0.628 4.980 4.350 0.002 0.000 0.268 70 E C 0.620 177.465 176.600 0.410 0.000 1.050 70 E CA -0.547 55.958 56.400 0.175 0.000 0.878 70 E CB 0.814 30.503 29.700 -0.017 0.000 1.066 70 E HN 0.246 nan 8.360 nan 0.000 0.406 71 F N 1.028 121.115 119.950 0.229 0.000 2.268 71 F HA 0.181 4.709 4.527 0.002 0.000 0.262 71 F C -0.011 175.990 175.800 0.336 0.000 0.910 71 F CA -0.054 58.104 58.000 0.263 0.000 1.142 71 F CB 0.562 39.629 39.000 0.111 0.000 1.229 71 F HN 0.327 nan 8.300 nan 0.000 0.781 72 D N 1.447 121.741 120.400 -0.176 0.000 2.443 72 D HA 0.177 4.818 4.640 0.002 0.000 0.221 72 D C 0.456 176.663 176.300 -0.155 0.000 1.097 72 D CA 0.039 53.886 54.000 -0.255 0.000 0.865 72 D CB 1.229 41.941 40.800 -0.146 0.000 1.034 72 D HN 0.422 nan 8.370 nan 0.000 0.511 73 Q N 1.855 121.496 119.800 -0.265 0.000 2.508 73 Q HA -0.029 4.312 4.340 0.002 0.000 0.214 73 Q C 1.468 177.348 176.000 -0.200 0.000 0.979 73 Q CA 0.830 56.424 55.803 -0.349 0.000 0.911 73 Q CB 0.379 28.744 28.738 -0.622 0.000 0.969 73 Q HN 0.566 nan 8.270 nan 0.000 0.504 74 G N -0.007 108.710 108.800 -0.138 0.000 2.796 74 G HA2 -0.032 3.930 3.960 0.002 0.000 0.210 74 G HA3 -0.032 3.930 3.960 0.002 0.000 0.210 74 G C 0.439 175.310 174.900 -0.048 0.000 1.146 74 G CA -0.150 44.902 45.100 -0.081 0.000 0.779 74 G HN 0.186 nan 8.290 nan 0.000 0.535 75 S N 0.354 116.031 115.700 -0.039 0.000 2.580 75 S HA 0.364 4.835 4.470 0.002 0.000 0.274 75 S C 1.457 176.051 174.600 -0.010 0.000 1.329 75 S CA 0.368 58.565 58.200 -0.005 0.000 1.036 75 S CB 1.267 64.485 63.200 0.031 0.000 0.919 75 S HN 0.322 nan 8.310 nan 0.000 0.515 76 S N 1.818 117.518 115.700 -0.000 0.000 2.559 76 S HA 0.098 4.570 4.470 0.002 0.000 0.226 76 S C 1.040 175.644 174.600 0.007 0.000 1.000 76 S CA 0.212 58.411 58.200 -0.002 0.000 0.948 76 S CB -0.015 63.184 63.200 -0.002 0.000 0.870 76 S HN 0.795 nan 8.310 nan 0.000 0.497 77 S N 0.550 116.260 115.700 0.016 0.000 2.572 77 S HA 0.293 4.765 4.470 0.002 0.000 0.228 77 S C 0.025 174.643 174.600 0.029 0.000 0.963 77 S CA -0.645 57.567 58.200 0.021 0.000 0.939 77 S CB -0.214 63.000 63.200 0.023 0.000 0.804 77 S HN 0.521 nan 8.310 nan 0.000 0.480 78 E N 1.757 121.977 120.200 0.033 0.000 2.283 78 E HA 0.248 4.600 4.350 0.002 0.000 0.271 78 E C -0.508 176.111 176.600 0.031 0.000 1.031 78 E CA -0.636 55.791 56.400 0.045 0.000 0.868 78 E CB 0.863 30.605 29.700 0.070 0.000 1.094 78 E HN 0.135 nan 8.360 nan 0.000 0.401 79 K N 4.320 124.739 120.400 0.033 0.000 2.184 79 K HA 0.161 4.482 4.320 0.002 0.000 0.259 79 K C -0.350 176.270 176.600 0.033 0.000 1.119 79 K CA -0.121 56.182 56.287 0.027 0.000 0.991 79 K CB -0.485 32.029 32.500 0.024 0.000 1.522 79 K HN 0.483 nan 8.250 nan 0.000 0.405 80 I N -0.382 120.204 120.570 0.026 0.000 2.918 80 I HA 0.342 4.513 4.170 0.002 0.000 0.316 80 I C -0.754 175.378 176.117 0.025 0.000 1.001 80 I CA -0.932 60.384 61.300 0.026 0.000 1.142 80 I CB 1.427 39.431 38.000 0.007 0.000 1.356 80 I HN 0.318 nan 8.210 nan 0.000 0.524 81 Q N 2.483 122.301 119.800 0.030 0.000 2.347 81 Q HA 0.391 4.732 4.340 0.002 0.000 0.265 81 Q C -1.498 174.515 176.000 0.021 0.000 1.024 81 Q CA -0.746 55.076 55.803 0.032 0.000 0.731 81 Q CB 2.085 30.855 28.738 0.054 0.000 1.245 81 Q HN 0.496 nan 8.270 nan 0.000 0.472 82 K N 2.957 123.363 120.400 0.010 0.000 2.250 82 K HA 0.356 4.677 4.320 0.002 0.000 0.280 82 K C -0.788 175.815 176.600 0.005 0.000 1.098 82 K CA 0.002 56.289 56.287 0.001 0.000 0.916 82 K CB 0.630 33.127 32.500 -0.004 0.000 1.209 82 K HN 0.354 nan 8.250 nan 0.000 0.461 83 L N 3.261 124.488 121.223 0.007 0.000 2.282 83 L HA 0.339 4.680 4.340 0.002 0.000 0.288 83 L C 0.302 177.170 176.870 -0.004 0.000 1.033 83 L CA -0.804 54.038 54.840 0.004 0.000 0.807 83 L CB 1.027 43.094 42.059 0.015 0.000 1.209 83 L HN 0.396 nan 8.230 nan 0.000 0.423 84 K N 3.358 123.752 120.400 -0.011 0.000 2.295 84 K HA 0.392 4.714 4.320 0.002 0.000 0.270 84 K C -0.545 176.038 176.600 -0.028 0.000 1.011 84 K CA -0.177 56.101 56.287 -0.015 0.000 0.953 84 K CB 1.103 33.592 32.500 -0.018 0.000 0.956 84 K HN 0.452 nan 8.250 nan 0.000 0.477 85 I N 2.129 122.683 120.570 -0.026 0.000 2.339 85 I HA 0.079 4.251 4.170 0.002 0.000 0.290 85 I C 0.936 177.020 176.117 -0.055 0.000 0.994 85 I CA -0.104 61.172 61.300 -0.040 0.000 1.191 85 I CB 1.754 39.744 38.000 -0.017 0.000 1.343 85 I HN 0.751 nan 8.210 nan 0.000 0.458 86 A N 6.899 129.669 122.820 -0.082 0.000 1.930 86 A HA 0.068 4.390 4.320 0.002 0.000 0.215 86 A C 0.629 178.158 177.584 -0.093 0.000 1.176 86 A CA 1.036 53.023 52.037 -0.083 0.000 0.632 86 A CB 0.086 19.026 19.000 -0.100 0.000 0.819 86 A HN 0.751 nan 8.150 nan 0.000 0.445 87 K N -1.599 118.736 120.400 -0.109 0.000 2.589 87 K HA 0.541 4.863 4.320 0.002 0.000 0.265 87 K C -1.785 174.708 176.600 -0.178 0.000 0.935 87 K CA -0.773 55.397 56.287 -0.194 0.000 0.850 87 K CB 1.455 33.781 32.500 -0.290 0.000 1.372 87 K HN -0.145 nan 8.250 nan 0.000 0.420 88 V N 2.449 122.221 119.914 -0.236 0.000 2.394 88 V HA 0.432 4.553 4.120 0.002 0.000 0.282 88 V C -1.046 174.904 176.094 -0.240 0.000 1.031 88 V CA -0.470 61.765 62.300 -0.107 0.000 0.881 88 V CB 0.231 32.022 31.823 -0.053 0.000 0.982 88 V HN 0.624 nan 8.190 nan 0.000 0.451 89 F N 3.852 123.862 119.950 0.100 0.000 2.359 89 F HA 0.441 4.969 4.527 0.002 0.000 0.370 89 F C 0.397 176.242 175.800 0.075 0.000 1.077 89 F CA -0.571 57.499 58.000 0.116 0.000 1.136 89 F CB 1.133 40.251 39.000 0.197 0.000 1.387 89 F HN 0.331 nan 8.300 nan 0.000 0.468 90 K N 2.416 122.918 120.400 0.171 0.000 2.234 90 K HA 0.153 4.474 4.320 0.002 0.000 0.282 90 K C 0.177 176.862 176.600 0.141 0.000 1.039 90 K CA -0.606 55.743 56.287 0.102 0.000 0.928 90 K CB 0.583 33.121 32.500 0.063 0.000 1.039 90 K HN 0.403 nan 8.250 nan 0.000 0.470 91 N N 2.111 120.882 118.700 0.119 0.000 2.447 91 N HA -0.092 4.649 4.740 0.002 0.000 0.263 91 N C 0.856 176.462 175.510 0.161 0.000 1.226 91 N CA 0.467 53.595 53.050 0.130 0.000 0.906 91 N CB 0.985 39.535 38.487 0.105 0.000 1.060 91 N HN 0.685 nan 8.380 nan 0.000 0.468 92 S N 3.870 119.647 115.700 0.129 0.000 2.419 92 S HA -0.123 4.348 4.470 0.002 0.000 0.235 92 S C 1.201 175.867 174.600 0.110 0.000 1.019 92 S CA 0.853 59.122 58.200 0.114 0.000 0.982 92 S CB -0.073 63.178 63.200 0.086 0.000 0.789 92 S HN 0.583 nan 8.310 nan 0.000 0.490 93 K N 0.300 120.767 120.400 0.112 0.000 2.432 93 K HA 0.081 4.402 4.320 0.002 0.000 0.196 93 K C 0.226 176.898 176.600 0.121 0.000 1.038 93 K CA -0.097 56.246 56.287 0.093 0.000 0.986 93 K CB -0.438 32.109 32.500 0.079 0.000 0.782 93 K HN 0.610 nan 8.250 nan 0.000 0.485 94 Y N 3.130 123.456 120.300 0.043 0.000 2.721 94 Y HA -0.074 4.478 4.550 0.003 0.000 0.329 94 Y C 0.026 175.951 175.900 0.042 0.000 1.211 94 Y CA -0.448 57.681 58.100 0.048 0.000 1.512 94 Y CB 0.070 38.565 38.460 0.059 0.000 1.249 94 Y HN -0.055 nan 8.280 nan 0.000 0.549 95 N N 4.237 122.597 118.700 -0.566 0.000 2.524 95 N HA 0.077 4.819 4.740 0.002 0.000 0.261 95 N C 0.313 175.373 175.510 -0.750 0.000 0.998 95 N CA 0.103 52.845 53.050 -0.514 0.000 0.915 95 N CB 1.618 39.979 38.487 -0.210 0.000 1.187 95 N HN 0.758 nan 8.380 nan 0.000 0.507 96 S N 3.051 118.276 115.700 -0.792 0.000 2.383 96 S HA -0.099 4.372 4.470 0.002 0.000 0.229 96 S C 1.618 176.103 174.600 -0.191 0.000 1.030 96 S CA 1.069 58.991 58.200 -0.464 0.000 1.002 96 S CB 0.021 63.105 63.200 -0.194 0.000 0.829 96 S HN 0.528 nan 8.310 nan 0.000 0.467 97 L N 1.265 122.390 121.223 -0.163 0.000 2.056 97 L HA 0.007 4.348 4.340 0.002 0.000 0.207 97 L C 2.730 179.559 176.870 -0.070 0.000 1.078 97 L CA 2.097 56.885 54.840 -0.087 0.000 0.749 97 L CB -1.209 40.806 42.059 -0.073 0.000 0.901 97 L HN 0.561 nan 8.230 nan 0.000 0.433 98 T N -4.361 110.141 114.554 -0.087 0.000 3.054 98 T HA 0.181 4.533 4.350 0.002 0.000 0.255 98 T C 0.892 175.575 174.700 -0.027 0.000 1.035 98 T CA -0.214 61.856 62.100 -0.049 0.000 0.941 98 T CB 0.123 68.966 68.868 -0.042 0.000 1.026 98 T HN 0.078 nan 8.240 nan 0.000 0.533 99 I N 0.217 120.763 120.570 -0.040 0.000 6.028 99 I HA -0.196 3.975 4.170 0.002 0.000 0.126 99 I C -0.023 176.183 176.117 0.148 0.000 1.818 99 I CA 0.140 61.495 61.300 0.092 0.000 2.061 99 I CB -3.274 34.777 38.000 0.085 0.000 3.422 99 I HN 0.422 nan 8.210 nan 0.000 0.176 100 N N 2.284 121.023 118.700 0.065 0.000 2.524 100 N HA 0.329 5.070 4.740 0.002 0.000 0.283 100 N C 0.546 176.169 175.510 0.189 0.000 1.142 100 N CA 0.356 53.462 53.050 0.093 0.000 0.984 100 N CB 0.398 38.903 38.487 0.029 0.000 1.155 100 N HN 0.289 nan 8.380 nan 0.000 0.467 101 N N 0.199 119.001 118.700 0.170 0.000 2.738 101 N HA -0.215 4.527 4.740 0.002 0.000 0.249 101 N C -1.427 174.250 175.510 0.278 0.000 1.047 101 N CA 0.431 53.589 53.050 0.180 0.000 0.707 101 N CB -0.978 37.602 38.487 0.155 0.000 0.937 101 N HN 0.558 nan 8.380 nan 0.000 0.545 102 D N 1.038 121.589 120.400 0.251 0.000 2.662 102 D HA 0.248 4.889 4.640 0.002 0.000 0.228 102 D C -0.333 175.960 176.300 -0.012 0.000 1.093 102 D CA 0.339 54.435 54.000 0.161 0.000 1.075 102 D CB -0.104 40.843 40.800 0.246 0.000 1.122 102 D HN 0.514 nan 8.370 nan 0.000 0.475 103 I N 0.626 121.158 120.570 -0.062 0.000 2.722 103 I HA 0.346 4.518 4.170 0.002 0.000 0.295 103 I C -1.108 174.969 176.117 -0.066 0.000 1.161 103 I CA -0.367 60.900 61.300 -0.054 0.000 1.032 103 I CB 2.174 40.173 38.000 -0.002 0.000 1.244 103 I HN -0.107 nan 8.210 nan 0.000 0.421 104 T N 7.067 121.598 114.554 -0.039 0.000 2.912 104 T HA 0.548 4.900 4.350 0.002 0.000 0.299 104 T C -0.890 173.874 174.700 0.107 0.000 1.052 104 T CA -0.447 61.667 62.100 0.023 0.000 0.996 104 T CB 1.774 70.630 68.868 -0.020 0.000 1.070 104 T HN 0.336 nan 8.240 nan 0.000 0.465 105 L N 3.299 124.655 121.223 0.223 0.000 2.317 105 L HA 0.650 4.992 4.340 0.002 0.000 0.281 105 L C -0.948 176.184 176.870 0.436 0.000 1.024 105 L CA -0.926 54.118 54.840 0.340 0.000 0.810 105 L CB 1.277 43.541 42.059 0.342 0.000 1.240 105 L HN 0.397 nan 8.230 nan 0.000 0.427 106 L N 3.734 125.172 121.223 0.357 0.000 2.325 106 L HA 0.498 4.840 4.340 0.002 0.000 0.281 106 L C -0.323 176.550 176.870 0.005 0.000 1.004 106 L CA -0.558 54.395 54.840 0.190 0.000 0.823 106 L CB 1.724 43.840 42.059 0.095 0.000 1.236 106 L HN 0.474 nan 8.230 nan 0.000 0.415 107 K N 4.203 124.475 120.400 -0.214 0.000 2.234 107 K HA 0.536 4.858 4.320 0.002 0.000 0.277 107 K C -0.737 175.637 176.600 -0.376 0.000 1.038 107 K CA -0.557 55.258 56.287 -0.787 0.000 0.888 107 K CB 0.869 32.844 32.500 -0.875 0.000 1.091 107 K HN 0.543 nan 8.250 nan 0.000 0.467 108 L N 2.935 123.944 121.223 -0.357 0.000 2.417 108 L HA 0.110 4.452 4.340 0.002 0.000 0.268 108 L C 1.457 178.227 176.870 -0.167 0.000 1.158 108 L CA -0.395 54.336 54.840 -0.182 0.000 0.819 108 L CB 1.462 43.448 42.059 -0.121 0.000 1.112 108 L HN 0.776 nan 8.230 nan 0.000 0.458 109 S N -0.033 115.606 115.700 -0.102 0.000 2.357 109 S HA -0.054 4.417 4.470 0.002 0.000 0.221 109 S C 0.630 175.189 174.600 -0.069 0.000 1.031 109 S CA 0.962 59.115 58.200 -0.078 0.000 0.982 109 S CB 0.039 63.208 63.200 -0.051 0.000 0.853 109 S HN 0.761 nan 8.310 nan 0.000 0.458 110 T N 1.890 116.409 114.554 -0.058 0.000 2.841 110 T HA 0.678 5.029 4.350 0.002 0.000 0.283 110 T C -0.257 174.414 174.700 -0.049 0.000 1.000 110 T CA -0.623 61.449 62.100 -0.046 0.000 0.977 110 T CB 1.700 70.551 68.868 -0.028 0.000 0.979 110 T HN 0.325 nan 8.240 nan 0.000 0.446 111 A N 2.357 125.144 122.820 -0.055 0.000 2.483 111 A HA 0.611 4.933 4.320 0.002 0.000 0.238 111 A C 0.825 178.387 177.584 -0.037 0.000 1.070 111 A CA -0.393 51.605 52.037 -0.065 0.000 0.770 111 A CB -0.234 18.713 19.000 -0.088 0.000 1.008 111 A HN 1.104 nan 8.150 nan 0.000 0.497 112 A N 1.280 124.087 122.820 -0.021 0.000 2.386 112 A HA 0.573 4.895 4.320 0.002 0.000 0.248 112 A C 0.818 178.419 177.584 0.028 0.000 1.082 112 A CA 0.401 52.476 52.037 0.063 0.000 0.789 112 A CB -0.199 18.927 19.000 0.209 0.000 1.025 112 A HN 1.996 nan 8.150 nan 0.000 0.490 113 S N 1.669 117.433 115.700 0.107 0.000 2.410 113 S HA 0.595 5.067 4.470 0.002 0.000 0.304 113 S C -0.144 174.617 174.600 0.268 0.000 1.095 113 S CA -0.562 57.700 58.200 0.103 0.000 1.089 113 S CB -0.126 63.119 63.200 0.075 0.000 0.968 113 S HN 0.403 nan 8.310 nan 0.000 0.480 114 F N 2.671 122.646 119.950 0.042 0.000 2.459 114 F HA 0.545 5.073 4.527 0.001 0.000 0.346 114 F C 1.284 177.105 175.800 0.034 0.000 1.128 114 F CA -0.679 57.350 58.000 0.048 0.000 1.268 114 F CB 1.172 40.208 39.000 0.059 0.000 1.161 114 F HN 0.674 nan 8.300 nan 0.000 0.583 115 S N 1.466 117.280 115.700 0.190 0.000 2.843 115 S HA 0.276 4.747 4.470 0.002 0.000 0.301 115 S C 0.296 174.905 174.600 0.015 0.000 1.206 115 S CA -0.786 57.465 58.200 0.084 0.000 0.875 115 S CB 1.550 64.790 63.200 0.066 0.000 1.248 115 S HN 0.509 nan 8.310 nan 0.000 0.555 116 Q N 0.509 120.306 119.800 -0.006 0.000 2.170 116 Q HA -0.056 4.286 4.340 0.002 0.000 0.203 116 Q C 1.685 177.636 176.000 -0.083 0.000 0.976 116 Q CA 2.019 57.796 55.803 -0.044 0.000 0.858 116 Q CB -0.460 28.250 28.738 -0.047 0.000 0.907 116 Q HN 0.940 nan 8.270 nan 0.000 0.433 117 T N -3.605 110.910 114.554 -0.064 0.000 3.086 117 T HA 0.245 4.597 4.350 0.002 0.000 0.250 117 T C 0.349 174.997 174.700 -0.086 0.000 1.074 117 T CA -0.231 61.820 62.100 -0.082 0.000 0.988 117 T CB 0.421 69.266 68.868 -0.039 0.000 0.988 117 T HN -0.123 nan 8.240 nan 0.000 0.530 118 V N 2.448 122.306 119.914 -0.093 0.000 2.488 118 V HA 0.736 4.858 4.120 0.002 0.000 0.293 118 V C -0.471 175.331 176.094 -0.487 0.000 1.027 118 V CA -0.560 61.658 62.300 -0.137 0.000 0.862 118 V CB 1.206 33.058 31.823 0.048 0.000 1.008 118 V HN 0.670 nan 8.190 nan 0.000 0.428 119 S N 3.251 118.510 115.700 -0.734 0.000 2.672 119 S HA 0.953 5.424 4.470 0.002 0.000 0.271 119 S C -0.563 173.659 174.600 -0.629 0.000 1.171 119 S CA -0.320 57.121 58.200 -1.264 0.000 0.817 119 S CB 1.944 64.858 63.200 -0.477 0.000 1.150 119 S HN 1.398 nan 8.310 nan 0.000 0.478 120 A N 0.247 122.893 122.820 -0.289 0.000 2.294 120 A HA 0.844 5.166 4.320 0.002 0.000 0.330 120 A C -0.094 177.562 177.584 0.119 0.000 1.133 120 A CA -0.784 51.336 52.037 0.139 0.000 0.836 120 A CB 1.164 20.328 19.000 0.274 0.000 1.190 120 A HN 1.403 nan 8.150 nan 0.000 0.492 121 V N 0.606 120.423 119.914 -0.161 0.000 2.863 121 V HA 0.391 4.513 4.120 0.002 0.000 0.307 121 V C 0.222 176.095 176.094 -0.370 0.000 1.061 121 V CA -0.585 61.243 62.300 -0.787 0.000 1.024 121 V CB 1.097 32.142 31.823 -1.297 0.000 1.049 121 V HN 1.042 nan 8.190 nan 0.000 0.471 122 C N 5.095 124.179 119.300 -0.360 0.000 2.443 122 C HA 0.537 4.999 4.460 0.002 0.000 0.369 122 C C 0.163 175.049 174.990 -0.172 0.000 1.241 122 C CA -0.724 58.187 59.018 -0.178 0.000 2.413 122 C CB 0.179 27.851 27.740 -0.112 0.000 2.451 122 C HN 0.744 nan 8.230 nan 0.000 0.595 123 L N 3.050 124.214 121.223 -0.099 0.000 2.334 123 L HA 0.541 4.882 4.340 0.002 0.000 0.273 123 L C -1.659 175.197 176.870 -0.022 0.000 1.013 123 L CA -1.107 53.685 54.840 -0.080 0.000 0.816 123 L CB 1.422 43.438 42.059 -0.072 0.000 1.278 123 L HN 0.598 nan 8.230 nan 0.000 0.431 124 P HA 0.314 nan 4.420 nan 0.000 0.281 124 P C -0.889 176.450 177.300 0.066 0.000 1.281 124 P CA -0.523 62.648 63.100 0.117 0.000 0.811 124 P CB 1.326 33.192 31.700 0.277 0.000 1.154 125 S N -0.729 115.010 115.700 0.065 0.000 2.586 125 S HA 0.371 4.842 4.470 0.002 0.000 0.274 125 S C 1.474 176.095 174.600 0.035 0.000 1.281 125 S CA -0.017 58.197 58.200 0.023 0.000 1.035 125 S CB 1.055 64.254 63.200 -0.001 0.000 0.962 125 S HN 0.587 nan 8.310 nan 0.000 0.512 126 A N 2.283 125.112 122.820 0.015 0.000 1.986 126 A HA -0.112 4.209 4.320 0.002 0.000 0.220 126 A C 2.055 179.648 177.584 0.015 0.000 1.171 126 A CA 2.061 54.110 52.037 0.019 0.000 0.640 126 A CB -0.812 18.191 19.000 0.005 0.000 0.811 126 A HN 0.880 nan 8.150 nan 0.000 0.451 127 S N -0.491 115.205 115.700 -0.006 0.000 2.593 127 S HA 0.077 4.548 4.470 0.002 0.000 0.217 127 S C -0.157 174.405 174.600 -0.062 0.000 0.966 127 S CA -0.182 58.003 58.200 -0.026 0.000 0.914 127 S CB -0.360 62.821 63.200 -0.032 0.000 0.776 127 S HN 0.381 nan 8.310 nan 0.000 0.523 128 D N 2.826 123.186 120.400 -0.067 0.000 2.424 128 D HA 0.324 4.966 4.640 0.002 0.000 0.244 128 D C -0.624 175.464 176.300 -0.353 0.000 1.134 128 D CA 0.361 54.228 54.000 -0.223 0.000 0.881 128 D CB 0.895 41.602 40.800 -0.155 0.000 1.191 128 D HN 0.322 nan 8.370 nan 0.000 0.445 129 D N 0.970 121.058 120.400 -0.519 0.000 2.193 129 D HA 0.288 4.929 4.640 0.002 0.000 0.244 129 D C -1.204 174.650 176.300 -0.742 0.000 1.064 129 D CA -0.472 53.278 54.000 -0.416 0.000 0.845 129 D CB 0.381 41.052 40.800 -0.215 0.000 1.148 129 D HN 0.068 nan 8.370 nan 0.000 0.464 130 F N 2.540 122.484 119.950 -0.011 0.000 2.552 130 F HA 0.487 5.015 4.527 0.002 0.000 0.369 130 F C 0.484 176.279 175.800 -0.007 0.000 1.112 130 F CA -1.062 56.932 58.000 -0.010 0.000 1.129 130 F CB 1.126 40.118 39.000 -0.014 0.000 1.360 130 F HN 0.341 nan 8.300 nan 0.000 0.473 131 A N 1.996 124.868 122.820 0.088 0.000 2.477 131 A HA 0.630 4.952 4.320 0.002 0.000 0.246 131 A C 0.567 178.189 177.584 0.064 0.000 1.078 131 A CA -0.166 51.902 52.037 0.052 0.000 0.770 131 A CB 0.022 19.032 19.000 0.018 0.000 1.011 131 A HN 0.862 nan 8.150 nan 0.000 0.494 132 A N 1.591 124.438 122.820 0.046 0.000 2.540 132 A HA 0.472 4.793 4.320 0.002 0.000 0.239 132 A C 1.626 179.229 177.584 0.031 0.000 1.061 132 A CA 0.922 52.981 52.037 0.037 0.000 0.758 132 A CB -0.577 18.439 19.000 0.025 0.000 0.991 132 A HN 2.736 nan 8.150 nan 0.000 0.502 133 G N 1.640 110.458 108.800 0.029 0.000 2.254 133 G HA2 -0.199 3.762 3.960 0.002 0.000 0.225 133 G HA3 -0.199 3.762 3.960 0.002 0.000 0.225 133 G C 0.493 175.412 174.900 0.031 0.000 1.003 133 G CA 0.270 45.385 45.100 0.025 0.000 0.622 133 G HN 1.281 nan 8.290 nan 0.000 0.507 134 T N 2.693 117.274 114.554 0.045 0.000 2.902 134 T HA 0.450 4.801 4.350 0.002 0.000 0.301 134 T C 0.452 175.179 174.700 0.044 0.000 1.012 134 T CA 0.990 63.123 62.100 0.056 0.000 1.151 134 T CB 1.219 70.145 68.868 0.096 0.000 0.946 134 T HN 0.257 nan 8.240 nan 0.000 0.542 135 T N 3.908 118.486 114.554 0.040 0.000 2.743 135 T HA 0.396 4.748 4.350 0.002 0.000 0.293 135 T C 0.291 175.011 174.700 0.033 0.000 0.945 135 T CA -0.565 61.554 62.100 0.031 0.000 1.030 135 T CB -0.059 68.828 68.868 0.031 0.000 0.912 135 T HN 0.709 nan 8.240 nan 0.000 0.483 136 C N 2.781 122.087 119.300 0.010 0.000 2.803 136 C HA 0.893 5.354 4.460 0.002 0.000 0.389 136 C C -0.060 174.913 174.990 -0.029 0.000 1.433 136 C CA -0.664 58.349 59.018 -0.009 0.000 1.714 136 C CB 1.541 29.254 27.740 -0.046 0.000 2.106 136 C HN 0.609 nan 8.230 nan 0.000 0.480 137 V N 0.255 120.125 119.914 -0.074 0.000 2.841 137 V HA 0.704 4.826 4.120 0.002 0.000 0.310 137 V C -0.310 175.636 176.094 -0.246 0.000 1.090 137 V CA -0.185 62.024 62.300 -0.153 0.000 0.930 137 V CB 1.949 33.664 31.823 -0.179 0.000 1.014 137 V HN 0.960 nan 8.190 nan 0.000 0.425 138 T N 2.250 116.649 114.554 -0.259 0.000 2.887 138 T HA 0.801 5.153 4.350 0.002 0.000 0.288 138 T C -0.423 174.055 174.700 -0.369 0.000 1.021 138 T CA 0.020 61.962 62.100 -0.263 0.000 1.000 138 T CB 1.560 70.334 68.868 -0.156 0.000 1.034 138 T HN 1.099 nan 8.240 nan 0.000 0.467 139 T N 0.380 114.695 114.554 -0.398 0.000 2.901 139 T HA 0.936 5.288 4.350 0.002 0.000 0.293 139 T C 0.028 174.513 174.700 -0.358 0.000 1.084 139 T CA -0.286 61.529 62.100 -0.474 0.000 1.008 139 T CB 1.635 70.032 68.868 -0.786 0.000 1.170 139 T HN 1.251 nan 8.240 nan 0.000 0.509 140 G N -0.612 107.915 108.800 -0.454 0.000 2.336 140 G HA2 0.326 4.287 3.960 0.002 0.000 0.300 140 G HA3 0.326 4.287 3.960 0.002 0.000 0.300 140 G C -1.257 173.347 174.900 -0.492 0.000 1.375 140 G CA -0.829 44.028 45.100 -0.405 0.000 0.885 140 G HN 0.702 nan 8.290 nan 0.000 0.599 141 W N 1.187 122.391 121.300 -0.161 0.000 3.067 141 W HA 0.408 5.069 4.660 0.002 0.000 0.417 141 W C 1.102 177.470 176.519 -0.252 0.000 1.029 141 W CA -0.178 56.969 57.345 -0.330 0.000 1.992 141 W CB 0.854 29.903 29.460 -0.685 0.000 1.122 141 W HN 0.826 nan 8.180 nan 0.000 0.681 142 G N 0.989 109.827 108.800 0.063 0.000 2.634 142 G HA2 0.327 4.288 3.960 0.002 0.000 0.255 142 G HA3 0.327 4.288 3.960 0.002 0.000 0.255 142 G C 0.164 175.098 174.900 0.056 0.000 1.205 142 G CA -0.682 44.473 45.100 0.093 0.000 0.884 142 G HN -0.006 nan 8.290 nan 0.000 0.549 143 L N -0.165 121.107 121.223 0.082 0.000 2.573 143 L HA 0.027 4.369 4.340 0.002 0.000 0.290 143 L C 1.921 178.824 176.870 0.055 0.000 1.247 143 L CA 0.570 55.455 54.840 0.075 0.000 0.876 143 L CB 0.225 42.350 42.059 0.110 0.000 1.123 143 L HN 0.789 nan 8.230 nan 0.000 0.505 144 T N -1.071 113.508 114.554 0.043 0.000 3.022 144 T HA 0.157 4.509 4.350 0.002 0.000 0.250 144 T C 0.644 175.372 174.700 0.046 0.000 1.060 144 T CA -0.200 61.918 62.100 0.030 0.000 1.013 144 T CB 0.291 69.167 68.868 0.014 0.000 0.982 144 T HN 0.585 nan 8.240 nan 0.000 0.508 145 R N 0.136 120.673 120.500 0.062 0.000 2.508 145 R HA 0.412 4.754 4.340 0.002 0.000 0.283 145 R C -1.542 174.822 176.300 0.105 0.000 1.120 145 R CA -0.816 55.331 56.100 0.078 0.000 0.958 145 R CB 1.469 31.797 30.300 0.047 0.000 1.215 145 R HN 0.255 nan 8.270 nan 0.000 0.427 146 Y N 0.000 120.314 120.300 0.023 0.000 2.660 146 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 146 Y CA 0.000 58.117 58.100 0.028 0.000 1.940 146 Y CB 0.000 38.474 38.460 0.024 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758