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 3vgc_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 0.000 176.115 176.117 -0.003 0.000 1.063 16 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 17 V N 6.512 126.431 119.914 0.009 0.000 2.461 17 V HA 0.335 4.456 4.120 0.003 0.000 0.275 17 V C 1.056 177.155 176.094 0.008 0.000 1.047 17 V CA -0.023 62.290 62.300 0.021 0.000 0.955 17 V CB 1.065 32.910 31.823 0.037 0.000 0.988 17 V HN 0.990 nan 8.190 nan 0.000 0.471 18 N N 2.502 121.207 118.700 0.009 0.000 2.901 18 N HA -0.138 4.603 4.740 0.003 0.000 0.248 18 N C 0.536 176.044 175.510 -0.003 0.000 1.044 18 N CA 0.974 54.027 53.050 0.005 0.000 0.847 18 N CB -0.587 37.903 38.487 0.006 0.000 1.127 18 N HN 0.912 nan 8.380 nan 0.000 0.562 19 G N 0.165 108.958 108.800 -0.011 0.000 2.531 19 G HA2 0.548 4.509 3.960 0.003 0.000 0.281 19 G HA3 0.548 4.509 3.960 0.003 0.000 0.281 19 G C -0.096 174.799 174.900 -0.008 0.000 1.382 19 G CA -0.020 45.069 45.100 -0.019 0.000 1.045 19 G HN 0.399 nan 8.290 nan 0.000 0.533 20 E N -1.431 118.766 120.200 -0.005 0.000 2.416 20 E HA 0.423 4.775 4.350 0.003 0.000 0.273 20 E C -1.067 175.547 176.600 0.023 0.000 0.935 20 E CA -0.822 55.587 56.400 0.014 0.000 0.784 20 E CB 1.973 31.689 29.700 0.027 0.000 1.301 20 E HN 0.393 nan 8.360 nan 0.000 0.454 21 E N 0.517 120.745 120.200 0.048 0.000 2.384 21 E HA 0.315 4.666 4.350 0.003 0.000 0.266 21 E C -0.654 176.032 176.600 0.144 0.000 1.012 21 E CA -0.189 56.269 56.400 0.096 0.000 0.901 21 E CB 0.834 30.613 29.700 0.131 0.000 0.967 21 E HN 0.541 nan 8.360 nan 0.000 0.435 22 A N 3.362 126.317 122.820 0.224 0.000 2.287 22 A HA 0.296 4.618 4.320 0.003 0.000 0.273 22 A C -0.421 177.198 177.584 0.059 0.000 1.091 22 A CA -0.650 51.520 52.037 0.221 0.000 0.817 22 A CB 0.895 20.107 19.000 0.354 0.000 1.069 22 A HN 0.490 nan 8.150 nan 0.000 0.492 23 V N 2.591 122.438 119.914 -0.111 0.000 2.508 23 V HA 0.181 4.302 4.120 0.003 0.000 0.281 23 V C -2.050 173.777 176.094 -0.445 0.000 1.041 23 V CA -0.929 61.204 62.300 -0.279 0.000 1.016 23 V CB 0.750 32.411 31.823 -0.270 0.000 0.984 23 V HN 0.723 nan 8.190 nan 0.000 0.478 24 P HA 0.164 nan 4.420 nan 0.000 0.262 24 P C 0.939 177.987 177.300 -0.420 0.000 1.182 24 P CA 1.332 63.890 63.100 -0.903 0.000 0.761 24 P CB 0.460 31.543 31.700 -1.028 0.000 0.795 25 G N 2.781 111.426 108.800 -0.258 0.000 2.179 25 G HA2 -0.319 3.643 3.960 0.003 0.000 0.260 25 G HA3 -0.319 3.643 3.960 0.003 0.000 0.260 25 G C 1.117 175.816 174.900 -0.333 0.000 0.977 25 G CA 0.577 45.545 45.100 -0.219 0.000 0.641 25 G HN 0.599 nan 8.290 nan 0.000 0.533 26 S N -1.736 113.684 115.700 -0.467 0.000 2.561 26 S HA 0.178 4.650 4.470 0.003 0.000 0.225 26 S C 0.655 174.585 174.600 -1.116 0.000 0.977 26 S CA 0.666 58.416 58.200 -0.750 0.000 0.926 26 S CB -0.243 62.452 63.200 -0.841 0.000 0.769 26 S HN 0.651 nan 8.310 nan 0.000 0.533 27 W N 2.262 123.250 121.300 -0.520 0.000 2.148 27 W HA 0.424 5.086 4.660 0.003 0.000 0.288 27 W C -2.105 173.846 176.519 -0.945 0.000 0.920 27 W CA -2.118 54.668 57.345 -0.932 0.000 1.904 27 W CB 1.135 30.215 29.460 -0.633 0.000 2.083 27 W HN 0.068 nan 8.180 nan 0.000 0.398 28 P HA -0.202 nan 4.420 nan 0.000 0.223 28 P C 0.854 178.016 177.300 -0.231 0.000 1.144 28 P CA 1.642 64.505 63.100 -0.395 0.000 0.783 28 P CB 0.054 31.576 31.700 -0.297 0.000 0.771 29 W N -0.150 121.166 121.300 0.027 0.000 3.003 29 W HA 0.334 4.995 4.660 0.002 0.000 0.257 29 W C 0.742 177.306 176.519 0.075 0.000 1.308 29 W CA -0.500 56.857 57.345 0.019 0.000 1.529 29 W CB -1.478 27.995 29.460 0.021 0.000 1.115 29 W HN -0.134 nan 8.180 nan 0.000 0.659 30 Q N 2.992 122.784 119.800 -0.012 0.000 2.297 30 Q HA 0.318 4.660 4.340 0.003 0.000 0.267 30 Q C -0.202 175.925 176.000 0.212 0.000 1.006 30 Q CA -0.172 55.700 55.803 0.115 0.000 0.896 30 Q CB 0.997 29.713 28.738 -0.036 0.000 1.186 30 Q HN 0.246 nan 8.270 nan 0.000 0.392 31 V N 0.869 120.934 119.914 0.251 0.000 3.046 31 V HA 0.844 4.966 4.120 0.003 0.000 0.316 31 V C -0.629 175.622 176.094 0.261 0.000 1.104 31 V CA -0.767 61.669 62.300 0.228 0.000 1.006 31 V CB 1.993 33.900 31.823 0.139 0.000 1.058 31 V HN 0.718 nan 8.190 nan 0.000 0.440 32 S N 2.097 117.851 115.700 0.090 0.000 2.454 32 S HA 0.702 5.174 4.470 0.003 0.000 0.306 32 S C -0.744 173.739 174.600 -0.195 0.000 1.100 32 S CA -0.732 57.443 58.200 -0.042 0.000 1.087 32 S CB 0.688 63.673 63.200 -0.358 0.000 1.019 32 S HN 0.780 nan 8.310 nan 0.000 0.480 33 L N 4.776 125.741 121.223 -0.430 0.000 2.264 33 L HA 0.499 4.840 4.340 0.003 0.000 0.289 33 L C 0.087 176.479 176.870 -0.795 0.000 1.044 33 L CA -0.359 54.113 54.840 -0.614 0.000 0.807 33 L CB 1.194 42.707 42.059 -0.910 0.000 1.192 33 L HN 0.664 nan 8.230 nan 0.000 0.425 34 Q N 1.680 121.304 119.800 -0.292 0.000 2.375 34 Q HA 0.288 4.630 4.340 0.003 0.000 0.271 34 Q C -1.060 175.113 176.000 0.288 0.000 1.074 34 Q CA -1.034 54.754 55.803 -0.026 0.000 0.808 34 Q CB 2.865 31.573 28.738 -0.050 0.000 1.327 34 Q HN 0.629 nan 8.270 nan 0.000 0.441 35 D N 0.389 121.051 120.400 0.437 0.000 2.414 35 D HA -0.019 4.622 4.640 0.003 0.000 0.251 35 D C 0.746 177.136 176.300 0.149 0.000 1.252 35 D CA -0.441 53.724 54.000 0.275 0.000 0.999 35 D CB 0.634 41.525 40.800 0.152 0.000 1.093 35 D HN 0.577 nan 8.370 nan 0.000 0.515 36 K N -1.471 118.980 120.400 0.085 0.000 2.360 36 K HA -0.130 4.191 4.320 0.003 0.000 0.201 36 K C 1.313 177.945 176.600 0.052 0.000 1.046 36 K CA 1.112 57.431 56.287 0.053 0.000 0.945 36 K CB -0.442 32.074 32.500 0.027 0.000 0.750 36 K HN 0.304 nan 8.250 nan 0.000 0.464 37 T N -0.031 114.566 114.554 0.071 0.000 3.055 37 T HA 0.089 4.441 4.350 0.003 0.000 0.265 37 T C 1.091 175.849 174.700 0.098 0.000 1.111 37 T CA 0.980 63.122 62.100 0.070 0.000 1.118 37 T CB -0.112 68.791 68.868 0.060 0.000 0.909 37 T HN 0.704 nan 8.240 nan 0.000 0.501 38 G N 1.094 109.964 108.800 0.117 0.000 2.141 38 G HA2 -0.219 3.742 3.960 0.003 0.000 0.231 38 G HA3 -0.219 3.742 3.960 0.003 0.000 0.231 38 G C -0.003 174.977 174.900 0.134 0.000 0.984 38 G CA -0.203 44.951 45.100 0.090 0.000 0.660 38 G HN 0.528 nan 8.290 nan 0.000 0.525 39 F N 2.718 122.698 119.950 0.050 0.000 2.424 39 F HA 0.630 5.158 4.527 0.003 0.000 0.356 39 F C 0.751 176.626 175.800 0.126 0.000 1.110 39 F CA -1.332 56.715 58.000 0.079 0.000 1.161 39 F CB 0.426 39.475 39.000 0.082 0.000 1.115 39 F HN 0.304 nan 8.300 nan 0.000 0.507 40 H N 6.905 125.618 119.070 -0.595 0.000 2.899 40 H HA 0.189 4.747 4.556 0.002 0.000 0.303 40 H C 0.049 174.967 175.328 -0.684 0.000 1.042 40 H CA 0.313 56.016 56.048 -0.576 0.000 1.479 40 H CB 0.347 29.778 29.762 -0.551 0.000 1.493 40 H HN 0.621 nan 8.280 nan 0.000 0.534 41 F N 1.252 120.676 119.950 -0.877 0.000 2.789 41 F HA 0.442 4.971 4.527 0.003 0.000 0.320 41 F C -0.438 175.095 175.800 -0.446 0.000 1.079 41 F CA -0.722 56.974 58.000 -0.507 0.000 1.205 41 F CB -0.015 38.926 39.000 -0.098 0.000 1.046 41 F HN 0.437 nan 8.300 nan 0.000 0.586 42 c N 0.385 118.308 118.600 -1.129 0.000 3.312 42 c HA 0.771 5.342 4.570 0.003 0.000 0.332 42 c C 0.563 174.387 174.090 -0.444 0.000 1.340 42 c CA -0.553 55.425 56.329 -0.586 0.000 1.265 42 c CB 1.198 43.452 42.510 -0.426 0.000 1.563 42 c HN 0.685 nan 8.230 nan 0.000 0.471 43 G N -0.242 108.508 108.800 -0.082 0.000 2.705 43 G HA2 0.856 4.818 3.960 0.003 0.000 0.299 43 G HA3 0.856 4.818 3.960 0.003 0.000 0.299 43 G C -0.388 174.521 174.900 0.014 0.000 1.315 43 G CA 0.109 45.262 45.100 0.089 0.000 1.045 43 G HN 1.476 nan 8.290 nan 0.000 0.517 44 G N -1.829 107.021 108.800 0.084 0.000 2.506 44 G HA2 0.527 4.488 3.960 0.003 0.000 0.292 44 G HA3 0.527 4.488 3.960 0.003 0.000 0.292 44 G C -1.425 173.563 174.900 0.147 0.000 1.425 44 G CA -0.281 44.865 45.100 0.078 0.000 0.788 44 G HN 0.890 nan 8.290 nan 0.000 0.490 45 S N -0.513 115.278 115.700 0.151 0.000 2.557 45 S HA 0.564 5.035 4.470 0.003 0.000 0.291 45 S C -0.338 174.385 174.600 0.204 0.000 1.116 45 S CA -0.531 57.802 58.200 0.221 0.000 0.992 45 S CB 1.518 64.815 63.200 0.161 0.000 1.028 45 S HN 0.568 nan 8.310 nan 0.000 0.484 46 L N 3.693 125.075 121.223 0.265 0.000 2.360 46 L HA 0.366 4.708 4.340 0.003 0.000 0.276 46 L C 1.148 178.157 176.870 0.232 0.000 1.121 46 L CA -0.077 54.925 54.840 0.269 0.000 0.845 46 L CB 0.402 42.644 42.059 0.305 0.000 1.143 46 L HN 0.777 nan 8.230 nan 0.000 0.452 47 I N 0.108 120.815 120.570 0.228 0.000 4.057 47 I HA 0.282 4.453 4.170 0.003 0.000 0.334 47 I C 0.367 176.619 176.117 0.225 0.000 1.308 47 I CA -0.200 61.194 61.300 0.156 0.000 1.125 47 I CB -0.108 37.935 38.000 0.072 0.000 1.034 47 I HN 0.789 nan 8.210 nan 0.000 0.401 48 N N 0.909 119.824 118.700 0.357 0.000 3.717 48 N HA -0.035 4.707 4.740 0.003 0.000 0.239 48 N C -0.285 175.416 175.510 0.320 0.000 1.388 48 N CA -0.357 52.913 53.050 0.366 0.000 0.828 48 N CB 0.397 39.006 38.487 0.204 0.000 1.468 48 N HN 0.034 nan 8.380 nan 0.000 0.445 49 E N 0.030 120.147 120.200 -0.139 0.000 2.409 49 E HA -0.059 4.292 4.350 0.003 0.000 0.198 49 E C 0.087 176.664 176.600 -0.037 0.000 1.024 49 E CA 0.979 57.206 56.400 -0.287 0.000 0.861 49 E CB -0.355 28.960 29.700 -0.642 0.000 0.788 49 E HN 0.472 nan 8.360 nan 0.000 0.521 50 N N -0.776 117.954 118.700 0.050 0.000 2.171 50 N HA 0.076 4.817 4.740 0.003 0.000 0.212 50 N C -0.860 174.538 175.510 -0.186 0.000 1.184 50 N CA 0.034 53.042 53.050 -0.069 0.000 0.888 50 N CB 0.546 38.963 38.487 -0.116 0.000 1.038 50 N HN 0.082 nan 8.380 nan 0.000 0.517 51 W N 0.808 122.144 121.300 0.060 0.000 2.883 51 W HA 0.532 5.194 4.660 0.003 0.000 0.335 51 W C -0.625 175.945 176.519 0.086 0.000 1.083 51 W CA -0.549 56.833 57.345 0.062 0.000 1.233 51 W CB 1.350 30.826 29.460 0.026 0.000 1.412 51 W HN -0.426 nan 8.180 nan 0.000 0.490 52 V N 3.830 123.937 119.914 0.321 0.000 2.604 52 V HA 0.591 4.713 4.120 0.003 0.000 0.305 52 V C -0.291 175.927 176.094 0.207 0.000 1.043 52 V CA -1.196 61.239 62.300 0.224 0.000 0.888 52 V CB 1.607 33.521 31.823 0.152 0.000 0.995 52 V HN 0.350 nan 8.190 nan 0.000 0.429 53 V N 1.565 121.566 119.914 0.146 0.000 2.472 53 V HA 0.933 5.055 4.120 0.003 0.000 0.290 53 V C -0.206 175.927 176.094 0.064 0.000 1.037 53 V CA -0.012 62.346 62.300 0.097 0.000 0.908 53 V CB 1.259 33.113 31.823 0.051 0.000 0.985 53 V HN 0.939 nan 8.190 nan 0.000 0.454 54 T N 2.361 116.938 114.554 0.038 0.000 2.647 54 T HA 0.782 5.133 4.350 0.003 0.000 0.295 54 T C -0.555 174.120 174.700 -0.042 0.000 1.126 54 T CA 0.064 62.160 62.100 -0.005 0.000 1.040 54 T CB 1.741 70.597 68.868 -0.020 0.000 1.472 54 T HN 1.525 nan 8.240 nan 0.000 0.500 55 A N 0.477 123.236 122.820 -0.103 0.000 2.310 55 A HA 0.740 5.062 4.320 0.003 0.000 0.299 55 A C 1.417 178.863 177.584 -0.231 0.000 1.147 55 A CA 0.207 52.153 52.037 -0.152 0.000 0.818 55 A CB 0.441 19.316 19.000 -0.208 0.000 1.096 55 A HN 1.176 nan 8.150 nan 0.000 0.495 56 A N 1.146 123.784 122.820 -0.303 0.000 1.972 56 A HA -0.153 4.169 4.320 0.003 0.000 0.219 56 A C 1.768 179.099 177.584 -0.422 0.000 1.169 56 A CA 1.772 53.513 52.037 -0.492 0.000 0.635 56 A CB -0.957 17.412 19.000 -1.053 0.000 0.810 56 A HN 1.088 nan 8.150 nan 0.000 0.446 57 H N -1.803 117.092 119.070 -0.291 0.000 2.546 57 H HA -0.047 4.510 4.556 0.003 0.000 0.277 57 H C 1.703 177.049 175.328 0.030 0.000 1.004 57 H CA 1.235 57.263 56.048 -0.034 0.000 1.231 57 H CB -0.824 28.998 29.762 0.101 0.000 1.382 57 H HN 0.405 nan 8.280 nan 0.000 0.580 58 c N 1.148 119.531 118.600 -0.362 0.000 2.419 58 c HA 0.074 4.646 4.570 0.003 0.000 0.283 58 c C 2.022 176.148 174.090 0.060 0.000 1.373 58 c CA 1.045 57.305 56.329 -0.115 0.000 1.781 58 c CB -1.309 41.157 42.510 -0.074 0.000 1.886 58 c HN 0.925 nan 8.230 nan 0.000 0.520 59 G N 0.816 109.623 108.800 0.012 0.000 2.295 59 G HA2 -0.217 3.745 3.960 0.003 0.000 0.287 59 G HA3 -0.217 3.745 3.960 0.003 0.000 0.287 59 G C 0.041 174.949 174.900 0.013 0.000 1.055 59 G CA 0.321 45.427 45.100 0.011 0.000 0.922 59 G HN 0.439 nan 8.290 nan 0.000 0.503 60 V N 0.785 120.748 119.914 0.082 0.000 2.763 60 V HA 0.533 4.655 4.120 0.003 0.000 0.306 60 V C 1.222 177.343 176.094 0.044 0.000 1.059 60 V CA 0.812 63.189 62.300 0.129 0.000 1.138 60 V CB 1.050 32.959 31.823 0.142 0.000 0.940 60 V HN 0.954 nan 8.190 nan 0.000 0.489 61 T N -0.493 114.083 114.554 0.037 0.000 2.888 61 T HA 0.341 4.693 4.350 0.003 0.000 0.288 61 T C 0.909 175.616 174.700 0.012 0.000 1.063 61 T CA 0.087 62.188 62.100 0.001 0.000 1.010 61 T CB 1.579 70.434 68.868 -0.022 0.000 1.214 61 T HN 0.750 nan 8.240 nan 0.000 0.533 62 T N -1.572 112.976 114.554 -0.010 0.000 3.163 62 T HA 0.053 4.404 4.350 0.003 0.000 0.260 62 T C 1.589 176.289 174.700 0.000 0.000 1.156 62 T CA 0.581 62.674 62.100 -0.011 0.000 1.072 62 T CB -0.605 68.245 68.868 -0.030 0.000 0.937 62 T HN 0.451 nan 8.240 nan 0.000 0.528 63 S N 1.154 116.857 115.700 0.005 0.000 2.528 63 S HA 0.105 4.576 4.470 0.003 0.000 0.219 63 S C 0.488 175.110 174.600 0.037 0.000 0.985 63 S CA -0.162 58.044 58.200 0.010 0.000 0.914 63 S CB -0.046 63.152 63.200 -0.003 0.000 0.776 63 S HN 0.591 nan 8.310 nan 0.000 0.526 64 D N 1.075 121.515 120.400 0.066 0.000 2.354 64 D HA 0.372 5.013 4.640 0.003 0.000 0.247 64 D C -0.325 176.025 176.300 0.084 0.000 1.138 64 D CA -0.084 53.996 54.000 0.132 0.000 0.958 64 D CB 1.591 42.550 40.800 0.265 0.000 1.144 64 D HN 0.030 nan 8.370 nan 0.000 0.458 65 V N 0.419 120.378 119.914 0.075 0.000 2.823 65 V HA 0.375 4.497 4.120 0.003 0.000 0.312 65 V C -0.932 175.156 176.094 -0.009 0.000 1.072 65 V CA -0.600 61.715 62.300 0.026 0.000 0.937 65 V CB 2.093 33.926 31.823 0.018 0.000 1.013 65 V HN 0.241 nan 8.190 nan 0.000 0.430 66 V N 6.666 126.575 119.914 -0.008 0.000 2.383 66 V HA 0.429 4.550 4.120 0.003 0.000 0.275 66 V C -0.144 175.946 176.094 -0.007 0.000 1.036 66 V CA -0.285 62.007 62.300 -0.013 0.000 0.889 66 V CB 1.547 33.380 31.823 0.016 0.000 0.985 66 V HN 0.689 nan 8.190 nan 0.000 0.459 67 V N 5.148 125.047 119.914 -0.025 0.000 2.357 67 V HA 0.761 4.883 4.120 0.003 0.000 0.284 67 V C 0.400 176.511 176.094 0.028 0.000 1.018 67 V CA -0.394 61.894 62.300 -0.019 0.000 0.841 67 V CB 1.375 33.151 31.823 -0.079 0.000 0.991 67 V HN 0.960 nan 8.190 nan 0.000 0.437 68 A N 3.344 126.199 122.820 0.058 0.000 2.337 68 A HA 0.809 5.130 4.320 0.003 0.000 0.331 68 A C 1.108 178.745 177.584 0.089 0.000 1.137 68 A CA 0.041 52.135 52.037 0.095 0.000 0.807 68 A CB 1.184 20.252 19.000 0.114 0.000 1.250 68 A HN 2.000 nan 8.150 nan 0.000 0.468 69 G N -0.142 108.717 108.800 0.099 0.000 2.155 69 G HA2 -0.219 3.742 3.960 0.003 0.000 0.257 69 G HA3 -0.219 3.742 3.960 0.003 0.000 0.257 69 G C 0.106 175.079 174.900 0.122 0.000 0.983 69 G CA 0.757 45.909 45.100 0.087 0.000 0.676 69 G HN 1.045 nan 8.290 nan 0.000 0.528 70 E N -1.136 119.166 120.200 0.170 0.000 2.231 70 E HA 0.684 5.035 4.350 0.003 0.000 0.277 70 E C 0.621 177.471 176.600 0.418 0.000 0.999 70 E CA -0.950 55.572 56.400 0.204 0.000 0.827 70 E CB 0.554 30.289 29.700 0.058 0.000 1.101 70 E HN 0.211 nan 8.360 nan 0.000 0.393 71 F N 2.712 122.794 119.950 0.220 0.000 2.463 71 F HA 0.272 4.800 4.527 0.002 0.000 0.271 71 F C 0.028 176.020 175.800 0.320 0.000 0.888 71 F CA -0.061 58.092 58.000 0.257 0.000 1.149 71 F CB 0.663 39.723 39.000 0.100 0.000 1.071 71 F HN 0.392 nan 8.300 nan 0.000 0.802 72 D N 1.334 121.717 120.400 -0.029 0.000 2.427 72 D HA 0.174 4.816 4.640 0.003 0.000 0.226 72 D C 0.366 176.620 176.300 -0.076 0.000 1.076 72 D CA -0.018 53.887 54.000 -0.158 0.000 0.849 72 D CB 1.438 42.221 40.800 -0.029 0.000 1.052 72 D HN 0.412 nan 8.370 nan 0.000 0.515 73 Q N 1.809 121.518 119.800 -0.152 0.000 2.500 73 Q HA 0.003 4.345 4.340 0.003 0.000 0.213 73 Q C 1.432 177.356 176.000 -0.126 0.000 0.974 73 Q CA 0.665 56.336 55.803 -0.221 0.000 0.918 73 Q CB 0.420 28.905 28.738 -0.423 0.000 0.980 73 Q HN 0.505 nan 8.270 nan 0.000 0.505 74 G N 0.078 108.829 108.800 -0.081 0.000 3.088 74 G HA2 0.016 3.978 3.960 0.003 0.000 0.217 74 G HA3 0.016 3.978 3.960 0.003 0.000 0.217 74 G C 0.196 175.084 174.900 -0.019 0.000 1.159 74 G CA -0.202 44.871 45.100 -0.045 0.000 0.760 74 G HN 0.122 nan 8.290 nan 0.000 0.550 75 S N -0.430 115.263 115.700 -0.011 0.000 2.554 75 S HA 0.482 4.953 4.470 0.003 0.000 0.278 75 S C 1.124 175.729 174.600 0.009 0.000 1.242 75 S CA -0.378 57.830 58.200 0.014 0.000 1.051 75 S CB 1.631 64.859 63.200 0.046 0.000 0.986 75 S HN 0.006 nan 8.310 nan 0.000 0.502 76 S N 1.992 117.700 115.700 0.013 0.000 2.524 76 S HA 0.066 4.538 4.470 0.003 0.000 0.215 76 S C 1.281 175.890 174.600 0.016 0.000 0.986 76 S CA 0.300 58.506 58.200 0.010 0.000 0.911 76 S CB 0.231 63.435 63.200 0.008 0.000 0.805 76 S HN 0.839 nan 8.310 nan 0.000 0.501 77 S N 0.845 116.559 115.700 0.023 0.000 2.572 77 S HA 0.290 4.762 4.470 0.003 0.000 0.228 77 S C -0.048 174.570 174.600 0.031 0.000 0.963 77 S CA -0.503 57.711 58.200 0.024 0.000 0.939 77 S CB 0.032 63.246 63.200 0.023 0.000 0.804 77 S HN 0.326 nan 8.310 nan 0.000 0.480 78 E N 1.968 122.191 120.200 0.039 0.000 2.283 78 E HA 0.210 4.561 4.350 0.003 0.000 0.278 78 E C -0.440 176.181 176.600 0.036 0.000 1.027 78 E CA -0.455 55.973 56.400 0.048 0.000 0.843 78 E CB 0.842 30.586 29.700 0.073 0.000 1.062 78 E HN 0.158 nan 8.360 nan 0.000 0.401 79 K N 5.207 125.627 120.400 0.034 0.000 2.142 79 K HA 0.136 4.457 4.320 0.003 0.000 0.250 79 K C -0.122 176.500 176.600 0.036 0.000 1.148 79 K CA -0.117 56.188 56.287 0.029 0.000 1.040 79 K CB -0.484 32.031 32.500 0.026 0.000 1.569 79 K HN 0.481 nan 8.250 nan 0.000 0.361 80 I N -0.624 119.966 120.570 0.034 0.000 2.918 80 I HA 0.300 4.472 4.170 0.003 0.000 0.316 80 I C -0.591 175.547 176.117 0.034 0.000 1.001 80 I CA -1.000 60.322 61.300 0.037 0.000 1.142 80 I CB 1.180 39.195 38.000 0.025 0.000 1.356 80 I HN 0.278 nan 8.210 nan 0.000 0.524 81 Q N 2.312 122.136 119.800 0.040 0.000 2.341 81 Q HA 0.421 4.762 4.340 0.003 0.000 0.268 81 Q C -1.408 174.609 176.000 0.029 0.000 1.013 81 Q CA -0.711 55.116 55.803 0.040 0.000 0.798 81 Q CB 2.273 31.047 28.738 0.061 0.000 1.253 81 Q HN 0.491 nan 8.270 nan 0.000 0.457 82 K N 3.394 123.804 120.400 0.017 0.000 2.268 82 K HA 0.394 4.715 4.320 0.003 0.000 0.276 82 K C -0.833 175.774 176.600 0.011 0.000 1.080 82 K CA -0.156 56.136 56.287 0.009 0.000 0.910 82 K CB 0.736 33.238 32.500 0.003 0.000 1.163 82 K HN 0.363 nan 8.250 nan 0.000 0.465 83 L N 3.240 124.471 121.223 0.013 0.000 2.307 83 L HA 0.399 4.740 4.340 0.003 0.000 0.284 83 L C 0.118 176.989 176.870 0.002 0.000 1.023 83 L CA -0.899 53.947 54.840 0.010 0.000 0.810 83 L CB 1.216 43.288 42.059 0.021 0.000 1.231 83 L HN 0.358 nan 8.230 nan 0.000 0.423 84 K N 3.028 123.424 120.400 -0.007 0.000 2.154 84 K HA 0.507 4.829 4.320 0.003 0.000 0.264 84 K C -0.670 175.915 176.600 -0.024 0.000 1.008 84 K CA -0.386 55.894 56.287 -0.011 0.000 0.937 84 K CB 1.334 33.826 32.500 -0.014 0.000 1.002 84 K HN 0.433 nan 8.250 nan 0.000 0.469 85 I N 2.290 122.847 120.570 -0.021 0.000 2.321 85 I HA 0.089 4.260 4.170 0.003 0.000 0.291 85 I C 0.918 177.004 176.117 -0.051 0.000 0.998 85 I CA -0.144 61.135 61.300 -0.035 0.000 1.227 85 I CB 1.701 39.694 38.000 -0.012 0.000 1.368 85 I HN 0.788 nan 8.210 nan 0.000 0.466 86 A N 6.721 129.494 122.820 -0.078 0.000 1.874 86 A HA 0.159 4.480 4.320 0.003 0.000 0.214 86 A C 0.925 178.456 177.584 -0.089 0.000 1.189 86 A CA 1.106 53.095 52.037 -0.079 0.000 0.615 86 A CB 0.235 19.177 19.000 -0.097 0.000 0.830 86 A HN 0.659 nan 8.150 nan 0.000 0.443 87 K N -1.039 119.298 120.400 -0.105 0.000 2.508 87 K HA 0.569 4.891 4.320 0.003 0.000 0.260 87 K C -1.952 174.553 176.600 -0.158 0.000 0.949 87 K CA -0.595 55.582 56.287 -0.185 0.000 0.834 87 K CB 2.660 34.981 32.500 -0.299 0.000 1.365 87 K HN -0.040 nan 8.250 nan 0.000 0.437 88 V N 2.828 122.591 119.914 -0.253 0.000 2.350 88 V HA 0.387 4.508 4.120 0.003 0.000 0.285 88 V C -1.070 174.880 176.094 -0.240 0.000 1.014 88 V CA -0.668 61.562 62.300 -0.117 0.000 0.831 88 V CB 0.492 32.277 31.823 -0.064 0.000 1.000 88 V HN 0.551 nan 8.190 nan 0.000 0.433 89 F N 3.838 123.851 119.950 0.105 0.000 2.291 89 F HA 0.430 4.958 4.527 0.002 0.000 0.368 89 F C 0.591 176.437 175.800 0.077 0.000 1.085 89 F CA -0.530 57.539 58.000 0.116 0.000 1.165 89 F CB 1.000 40.114 39.000 0.191 0.000 1.429 89 F HN 0.327 nan 8.300 nan 0.000 0.503 90 K N 2.881 123.373 120.400 0.154 0.000 2.312 90 K HA 0.080 4.402 4.320 0.003 0.000 0.287 90 K C 0.410 177.091 176.600 0.137 0.000 1.062 90 K CA -0.529 55.818 56.287 0.100 0.000 0.934 90 K CB 0.399 32.938 32.500 0.065 0.000 1.027 90 K HN 0.391 nan 8.250 nan 0.000 0.478 91 N N 2.579 121.350 118.700 0.119 0.000 2.301 91 N HA -0.113 4.629 4.740 0.003 0.000 0.267 91 N C 0.739 176.343 175.510 0.157 0.000 1.304 91 N CA 0.548 53.676 53.050 0.129 0.000 0.851 91 N CB 0.779 39.332 38.487 0.111 0.000 1.070 91 N HN 0.732 nan 8.380 nan 0.000 0.483 92 S N 3.489 119.267 115.700 0.130 0.000 2.440 92 S HA -0.125 4.347 4.470 0.003 0.000 0.238 92 S C 1.212 175.878 174.600 0.110 0.000 1.010 92 S CA 0.912 59.182 58.200 0.116 0.000 0.972 92 S CB 0.041 63.294 63.200 0.088 0.000 0.774 92 S HN 0.513 nan 8.310 nan 0.000 0.501 93 K N 0.398 120.865 120.400 0.112 0.000 2.459 93 K HA 0.236 4.558 4.320 0.003 0.000 0.193 93 K C 0.187 176.864 176.600 0.127 0.000 1.030 93 K CA -0.195 56.147 56.287 0.093 0.000 1.026 93 K CB -0.499 32.044 32.500 0.073 0.000 0.809 93 K HN 0.589 nan 8.250 nan 0.000 0.504 94 Y N 2.191 122.516 120.300 0.042 0.000 2.717 94 Y HA 0.022 4.574 4.550 0.003 0.000 0.330 94 Y C -0.151 175.772 175.900 0.039 0.000 1.217 94 Y CA -0.630 57.497 58.100 0.046 0.000 1.506 94 Y CB 0.145 38.640 38.460 0.058 0.000 1.268 94 Y HN -0.011 nan 8.280 nan 0.000 0.561 95 N N 3.754 122.147 118.700 -0.511 0.000 2.518 95 N HA 0.075 4.816 4.740 0.003 0.000 0.254 95 N C 0.204 175.228 175.510 -0.811 0.000 0.979 95 N CA 0.229 52.981 53.050 -0.497 0.000 0.930 95 N CB 1.136 39.495 38.487 -0.212 0.000 1.152 95 N HN 0.741 nan 8.380 nan 0.000 0.505 96 S N 2.864 118.049 115.700 -0.858 0.000 2.474 96 S HA -0.083 4.389 4.470 0.003 0.000 0.235 96 S C 1.611 176.081 174.600 -0.216 0.000 0.997 96 S CA 0.394 58.263 58.200 -0.552 0.000 0.949 96 S CB 0.015 63.085 63.200 -0.218 0.000 0.766 96 S HN 0.427 nan 8.310 nan 0.000 0.517 97 L N 2.187 123.298 121.223 -0.187 0.000 2.179 97 L HA 0.106 4.448 4.340 0.003 0.000 0.208 97 L C 2.738 179.558 176.870 -0.084 0.000 1.096 97 L CA 1.844 56.624 54.840 -0.101 0.000 0.779 97 L CB -0.897 41.114 42.059 -0.080 0.000 0.922 97 L HN 0.666 nan 8.230 nan 0.000 0.443 98 T N -4.892 109.600 114.554 -0.104 0.000 3.023 98 T HA 0.176 4.528 4.350 0.003 0.000 0.253 98 T C 0.917 175.592 174.700 -0.042 0.000 1.038 98 T CA -0.157 61.905 62.100 -0.063 0.000 0.962 98 T CB 0.310 69.146 68.868 -0.053 0.000 1.018 98 T HN 0.023 nan 8.240 nan 0.000 0.521 99 I N 1.264 121.797 120.570 -0.060 0.000 5.908 99 I HA -0.209 3.963 4.170 0.003 0.000 0.126 99 I C 0.117 176.310 176.117 0.127 0.000 1.818 99 I CA 0.271 61.614 61.300 0.071 0.000 2.044 99 I CB -3.156 34.882 38.000 0.063 0.000 3.408 99 I HN 0.605 nan 8.210 nan 0.000 0.171 100 N N 2.462 121.190 118.700 0.047 0.000 2.524 100 N HA 0.171 4.912 4.740 0.003 0.000 0.283 100 N C 0.597 176.216 175.510 0.181 0.000 1.142 100 N CA -0.261 52.839 53.050 0.083 0.000 0.984 100 N CB 0.595 39.098 38.487 0.027 0.000 1.155 100 N HN 0.263 nan 8.380 nan 0.000 0.467 101 N N 1.844 120.643 118.700 0.164 0.000 2.738 101 N HA -0.195 4.547 4.740 0.003 0.000 0.249 101 N C -1.285 174.384 175.510 0.264 0.000 1.047 101 N CA 0.597 53.753 53.050 0.177 0.000 0.707 101 N CB -0.953 37.627 38.487 0.154 0.000 0.937 101 N HN 0.654 nan 8.380 nan 0.000 0.545 102 D N 1.327 121.863 120.400 0.227 0.000 2.608 102 D HA 0.376 5.017 4.640 0.003 0.000 0.224 102 D C 0.013 176.309 176.300 -0.007 0.000 1.123 102 D CA 0.099 54.172 54.000 0.123 0.000 1.030 102 D CB -0.222 40.707 40.800 0.214 0.000 1.093 102 D HN 0.490 nan 8.370 nan 0.000 0.497 103 I N 0.843 121.381 120.570 -0.053 0.000 2.656 103 I HA 0.364 4.536 4.170 0.003 0.000 0.292 103 I C -1.266 174.827 176.117 -0.040 0.000 1.144 103 I CA -0.327 60.952 61.300 -0.035 0.000 1.038 103 I CB 2.186 40.191 38.000 0.008 0.000 1.244 103 I HN -0.080 nan 8.210 nan 0.000 0.420 104 T N 7.223 121.769 114.554 -0.013 0.000 2.916 104 T HA 0.533 4.885 4.350 0.003 0.000 0.298 104 T C -0.854 173.918 174.700 0.120 0.000 1.031 104 T CA -0.412 61.716 62.100 0.047 0.000 0.993 104 T CB 1.656 70.524 68.868 0.001 0.000 1.045 104 T HN 0.341 nan 8.240 nan 0.000 0.454 105 L N 3.471 124.834 121.223 0.233 0.000 2.322 105 L HA 0.640 4.981 4.340 0.003 0.000 0.279 105 L C -0.783 176.361 176.870 0.458 0.000 1.036 105 L CA -0.898 54.147 54.840 0.342 0.000 0.807 105 L CB 1.189 43.457 42.059 0.348 0.000 1.226 105 L HN 0.384 nan 8.230 nan 0.000 0.433 106 L N 3.336 124.791 121.223 0.386 0.000 2.325 106 L HA 0.451 4.793 4.340 0.003 0.000 0.281 106 L C -0.472 176.432 176.870 0.057 0.000 1.004 106 L CA -0.804 54.172 54.840 0.227 0.000 0.823 106 L CB 1.752 43.881 42.059 0.117 0.000 1.236 106 L HN 0.375 nan 8.230 nan 0.000 0.415 107 K N 4.396 124.687 120.400 -0.181 0.000 2.253 107 K HA 0.479 4.801 4.320 0.003 0.000 0.277 107 K C -0.846 175.539 176.600 -0.359 0.000 1.053 107 K CA -0.153 55.695 56.287 -0.731 0.000 0.892 107 K CB 0.583 32.594 32.500 -0.815 0.000 1.102 107 K HN 0.477 nan 8.250 nan 0.000 0.469 108 L N 3.885 124.907 121.223 -0.336 0.000 2.380 108 L HA 0.126 4.467 4.340 0.003 0.000 0.273 108 L C 1.269 178.044 176.870 -0.159 0.000 1.138 108 L CA -0.198 54.540 54.840 -0.171 0.000 0.832 108 L CB 1.200 43.194 42.059 -0.108 0.000 1.124 108 L HN 0.919 nan 8.230 nan 0.000 0.454 109 S N -0.202 115.439 115.700 -0.100 0.000 2.461 109 S HA -0.061 4.411 4.470 0.003 0.000 0.228 109 S C 0.865 175.427 174.600 -0.063 0.000 1.005 109 S CA 0.265 58.418 58.200 -0.079 0.000 0.942 109 S CB -0.000 63.167 63.200 -0.055 0.000 0.776 109 S HN 0.710 nan 8.310 nan 0.000 0.514 110 T N 1.572 116.094 114.554 -0.054 0.000 2.815 110 T HA 0.673 5.025 4.350 0.003 0.000 0.289 110 T C -0.271 174.405 174.700 -0.039 0.000 1.000 110 T CA -0.516 61.561 62.100 -0.038 0.000 0.958 110 T CB 0.927 69.783 68.868 -0.021 0.000 0.944 110 T HN 0.449 nan 8.240 nan 0.000 0.442 111 A N 4.027 126.818 122.820 -0.047 0.000 2.498 111 A HA 0.656 4.977 4.320 0.003 0.000 0.239 111 A C 0.988 178.558 177.584 -0.023 0.000 1.068 111 A CA -0.036 51.969 52.037 -0.053 0.000 0.766 111 A CB -0.260 18.693 19.000 -0.078 0.000 1.003 111 A HN 1.306 nan 8.150 nan 0.000 0.497 112 A N 1.978 124.801 122.820 0.005 0.000 2.386 112 A HA 0.507 4.829 4.320 0.003 0.000 0.248 112 A C 0.708 178.324 177.584 0.053 0.000 1.082 112 A CA 0.350 52.442 52.037 0.091 0.000 0.789 112 A CB 0.182 19.335 19.000 0.256 0.000 1.025 112 A HN 1.299 nan 8.150 nan 0.000 0.490 113 S N 1.483 117.262 115.700 0.131 0.000 2.420 113 S HA 0.554 5.025 4.470 0.003 0.000 0.313 113 S C -0.633 174.152 174.600 0.309 0.000 1.079 113 S CA -0.585 57.688 58.200 0.121 0.000 1.104 113 S CB -0.518 62.731 63.200 0.082 0.000 0.969 113 S HN 0.363 nan 8.310 nan 0.000 0.471 114 F N 3.832 123.808 119.950 0.044 0.000 2.484 114 F HA 0.407 4.935 4.527 0.002 0.000 0.360 114 F C 1.354 177.176 175.800 0.036 0.000 1.101 114 F CA -0.693 57.337 58.000 0.050 0.000 1.251 114 F CB 0.641 39.677 39.000 0.059 0.000 1.132 114 F HN 0.696 nan 8.300 nan 0.000 0.570 115 S N 2.092 117.892 115.700 0.167 0.000 2.880 115 S HA 0.312 4.784 4.470 0.003 0.000 0.308 115 S C 0.435 175.045 174.600 0.017 0.000 1.195 115 S CA -0.820 57.429 58.200 0.081 0.000 0.866 115 S CB 1.629 64.867 63.200 0.063 0.000 1.254 115 S HN 0.510 nan 8.310 nan 0.000 0.571 116 Q N 0.591 120.388 119.800 -0.005 0.000 2.170 116 Q HA -0.051 4.291 4.340 0.003 0.000 0.203 116 Q C 1.546 177.499 176.000 -0.078 0.000 0.976 116 Q CA 1.874 57.652 55.803 -0.041 0.000 0.858 116 Q CB -0.478 28.232 28.738 -0.045 0.000 0.907 116 Q HN 0.928 nan 8.270 nan 0.000 0.433 117 T N -3.603 110.914 114.554 -0.062 0.000 3.069 117 T HA 0.281 4.632 4.350 0.003 0.000 0.252 117 T C 0.248 174.899 174.700 -0.082 0.000 1.053 117 T CA -0.273 61.778 62.100 -0.082 0.000 0.964 117 T CB 0.448 69.287 68.868 -0.047 0.000 1.005 117 T HN -0.131 nan 8.240 nan 0.000 0.532 118 V N 2.330 122.191 119.914 -0.088 0.000 2.488 118 V HA 0.724 4.845 4.120 0.003 0.000 0.293 118 V C -0.505 175.338 176.094 -0.419 0.000 1.027 118 V CA -0.501 61.724 62.300 -0.125 0.000 0.862 118 V CB 1.438 33.285 31.823 0.040 0.000 1.008 118 V HN 0.691 nan 8.190 nan 0.000 0.428 119 S N 3.305 118.658 115.700 -0.578 0.000 2.727 119 S HA 0.943 5.415 4.470 0.003 0.000 0.278 119 S C -0.559 173.740 174.600 -0.502 0.000 1.186 119 S CA -0.335 57.255 58.200 -1.017 0.000 0.836 119 S CB 1.860 64.813 63.200 -0.411 0.000 1.186 119 S HN 1.396 nan 8.310 nan 0.000 0.499 120 A N 0.248 122.907 122.820 -0.268 0.000 2.303 120 A HA 0.814 5.135 4.320 0.003 0.000 0.317 120 A C -0.121 177.494 177.584 0.050 0.000 1.149 120 A CA -0.753 51.328 52.037 0.075 0.000 0.822 120 A CB 1.064 20.188 19.000 0.207 0.000 1.131 120 A HN 1.380 nan 8.150 nan 0.000 0.493 121 V N 1.460 121.269 119.914 -0.176 0.000 2.743 121 V HA 0.406 4.527 4.120 0.003 0.000 0.301 121 V C 0.168 176.054 176.094 -0.346 0.000 1.057 121 V CA -0.610 61.261 62.300 -0.715 0.000 1.006 121 V CB 1.094 32.166 31.823 -1.251 0.000 1.024 121 V HN 1.036 nan 8.190 nan 0.000 0.473 122 C N 5.623 124.724 119.300 -0.332 0.000 2.459 122 C HA 0.512 4.973 4.460 0.003 0.000 0.374 122 C C 0.195 175.092 174.990 -0.154 0.000 1.241 122 C CA -0.779 58.139 59.018 -0.167 0.000 2.352 122 C CB 0.059 27.733 27.740 -0.110 0.000 2.490 122 C HN 0.746 nan 8.230 nan 0.000 0.583 123 L N 4.004 125.173 121.223 -0.089 0.000 2.322 123 L HA 0.491 4.832 4.340 0.003 0.000 0.279 123 L C -1.533 175.325 176.870 -0.020 0.000 1.036 123 L CA -1.067 53.732 54.840 -0.069 0.000 0.807 123 L CB 1.122 43.144 42.059 -0.061 0.000 1.226 123 L HN 0.597 nan 8.230 nan 0.000 0.433 124 P HA 0.281 nan 4.420 nan 0.000 0.278 124 P C -0.849 176.483 177.300 0.053 0.000 1.266 124 P CA -0.533 62.626 63.100 0.099 0.000 0.807 124 P CB 1.205 33.049 31.700 0.240 0.000 1.094 125 S N -0.343 115.384 115.700 0.045 0.000 2.601 125 S HA 0.332 4.804 4.470 0.003 0.000 0.271 125 S C 1.496 176.109 174.600 0.022 0.000 1.305 125 S CA -0.048 58.159 58.200 0.012 0.000 1.022 125 S CB 1.021 64.216 63.200 -0.008 0.000 0.940 125 S HN 0.603 nan 8.310 nan 0.000 0.525 126 A N 1.755 124.580 122.820 0.008 0.000 2.131 126 A HA -0.075 4.246 4.320 0.003 0.000 0.220 126 A C 1.891 179.480 177.584 0.009 0.000 1.158 126 A CA 1.630 53.674 52.037 0.012 0.000 0.665 126 A CB -0.601 18.399 19.000 0.001 0.000 0.795 126 A HN 0.817 nan 8.150 nan 0.000 0.460 127 S N -0.810 114.885 115.700 -0.008 0.000 2.557 127 S HA 0.153 4.624 4.470 0.003 0.000 0.223 127 S C -0.289 174.276 174.600 -0.059 0.000 0.969 127 S CA -0.477 57.708 58.200 -0.026 0.000 0.927 127 S CB -0.157 63.025 63.200 -0.031 0.000 0.806 127 S HN 0.315 nan 8.310 nan 0.000 0.489 128 D N 2.958 123.321 120.400 -0.062 0.000 2.414 128 D HA 0.319 4.961 4.640 0.003 0.000 0.242 128 D C -0.636 175.485 176.300 -0.298 0.000 1.129 128 D CA 0.439 54.317 54.000 -0.203 0.000 0.885 128 D CB 1.028 41.731 40.800 -0.161 0.000 1.198 128 D HN 0.396 nan 8.370 nan 0.000 0.437 129 D N 1.049 121.159 120.400 -0.483 0.000 2.303 129 D HA 0.289 4.930 4.640 0.003 0.000 0.236 129 D C -1.365 174.561 176.300 -0.624 0.000 1.068 129 D CA -0.505 53.270 54.000 -0.374 0.000 0.830 129 D CB 0.292 40.967 40.800 -0.208 0.000 1.109 129 D HN 0.058 nan 8.370 nan 0.000 0.496 130 F N 2.797 122.741 119.950 -0.010 0.000 2.513 130 F HA 0.520 5.049 4.527 0.003 0.000 0.358 130 F C 0.605 176.401 175.800 -0.007 0.000 1.118 130 F CA -1.032 56.963 58.000 -0.009 0.000 1.037 130 F CB 1.357 40.350 39.000 -0.012 0.000 1.276 130 F HN 0.390 nan 8.300 nan 0.000 0.446 131 A N 2.087 124.968 122.820 0.102 0.000 2.445 131 A HA 0.625 4.946 4.320 0.003 0.000 0.242 131 A C 0.481 178.105 177.584 0.068 0.000 1.075 131 A CA -0.114 51.960 52.037 0.061 0.000 0.777 131 A CB 0.062 19.078 19.000 0.027 0.000 1.013 131 A HN 0.891 nan 8.150 nan 0.000 0.493 132 A N 0.885 123.733 122.820 0.046 0.000 2.498 132 A HA 0.497 4.819 4.320 0.003 0.000 0.239 132 A C 1.603 179.206 177.584 0.032 0.000 1.068 132 A CA 0.791 52.850 52.037 0.036 0.000 0.766 132 A CB -0.554 18.461 19.000 0.025 0.000 1.003 132 A HN 2.744 nan 8.150 nan 0.000 0.497 133 G N 1.483 110.300 108.800 0.029 0.000 2.234 133 G HA2 -0.209 3.753 3.960 0.003 0.000 0.235 133 G HA3 -0.209 3.753 3.960 0.003 0.000 0.235 133 G C 0.515 175.434 174.900 0.031 0.000 0.997 133 G CA 0.369 45.484 45.100 0.025 0.000 0.623 133 G HN 1.223 nan 8.290 nan 0.000 0.514 134 T N 2.536 117.117 114.554 0.044 0.000 2.916 134 T HA 0.458 4.810 4.350 0.003 0.000 0.303 134 T C 0.483 175.208 174.700 0.041 0.000 1.025 134 T CA 1.002 63.135 62.100 0.056 0.000 1.142 134 T CB 1.165 70.091 68.868 0.096 0.000 0.947 134 T HN 0.247 nan 8.240 nan 0.000 0.544 135 T N 3.841 118.418 114.554 0.039 0.000 2.743 135 T HA 0.411 4.762 4.350 0.003 0.000 0.293 135 T C 0.240 174.956 174.700 0.027 0.000 0.945 135 T CA -0.578 61.538 62.100 0.028 0.000 1.030 135 T CB 0.015 68.900 68.868 0.029 0.000 0.912 135 T HN 0.691 nan 8.240 nan 0.000 0.483 136 C N 2.679 121.981 119.300 0.003 0.000 2.857 136 C HA 0.876 5.338 4.460 0.003 0.000 0.397 136 C C -0.041 174.929 174.990 -0.033 0.000 1.558 136 C CA -0.648 58.361 59.018 -0.016 0.000 1.694 136 C CB 1.547 29.251 27.740 -0.059 0.000 2.120 136 C HN 0.607 nan 8.230 nan 0.000 0.475 137 V N 0.323 120.192 119.914 -0.074 0.000 2.789 137 V HA 0.713 4.834 4.120 0.003 0.000 0.311 137 V C -0.287 175.668 176.094 -0.230 0.000 1.073 137 V CA -0.147 62.065 62.300 -0.146 0.000 0.921 137 V CB 1.931 33.648 31.823 -0.177 0.000 1.009 137 V HN 0.955 nan 8.190 nan 0.000 0.426 138 T N 2.418 116.822 114.554 -0.250 0.000 2.893 138 T HA 0.793 5.145 4.350 0.003 0.000 0.291 138 T C -0.492 173.999 174.700 -0.349 0.000 1.028 138 T CA -0.085 61.864 62.100 -0.251 0.000 0.995 138 T CB 1.594 70.371 68.868 -0.151 0.000 1.051 138 T HN 1.053 nan 8.240 nan 0.000 0.470 139 T N 0.324 114.652 114.554 -0.377 0.000 2.901 139 T HA 0.940 5.292 4.350 0.003 0.000 0.293 139 T C 0.001 174.507 174.700 -0.322 0.000 1.084 139 T CA -0.411 61.416 62.100 -0.455 0.000 1.008 139 T CB 1.700 70.126 68.868 -0.736 0.000 1.170 139 T HN 1.203 nan 8.240 nan 0.000 0.509 140 G N -0.602 107.958 108.800 -0.401 0.000 2.321 140 G HA2 0.343 4.304 3.960 0.003 0.000 0.298 140 G HA3 0.343 4.304 3.960 0.003 0.000 0.298 140 G C -1.335 173.349 174.900 -0.361 0.000 1.385 140 G CA -0.875 44.044 45.100 -0.301 0.000 0.856 140 G HN 0.701 nan 8.290 nan 0.000 0.584 141 W N 1.262 122.435 121.300 -0.211 0.000 3.067 141 W HA 0.406 5.067 4.660 0.002 0.000 0.417 141 W C 1.073 177.464 176.519 -0.213 0.000 1.029 141 W CA -0.154 56.987 57.345 -0.339 0.000 1.992 141 W CB 0.957 29.974 29.460 -0.738 0.000 1.122 141 W HN 0.831 nan 8.180 nan 0.000 0.681 142 G N 0.781 109.645 108.800 0.106 0.000 2.653 142 G HA2 0.325 4.286 3.960 0.003 0.000 0.265 142 G HA3 0.325 4.286 3.960 0.003 0.000 0.265 142 G C -0.002 174.948 174.900 0.085 0.000 1.237 142 G CA -0.710 44.463 45.100 0.121 0.000 0.946 142 G HN -0.012 nan 8.290 nan 0.000 0.522 143 L N 0.055 121.343 121.223 0.108 0.000 2.559 143 L HA 0.027 4.368 4.340 0.003 0.000 0.282 143 L C 2.019 178.936 176.870 0.079 0.000 1.232 143 L CA 0.463 55.367 54.840 0.107 0.000 0.885 143 L CB 0.611 42.769 42.059 0.165 0.000 1.131 143 L HN 0.814 nan 8.230 nan 0.000 0.498 144 T N -0.403 114.188 114.554 0.061 0.000 3.037 144 T HA 0.169 4.520 4.350 0.003 0.000 0.251 144 T C 0.755 175.487 174.700 0.054 0.000 1.079 144 T CA -0.044 62.080 62.100 0.041 0.000 1.067 144 T CB 0.249 69.130 68.868 0.021 0.000 0.948 144 T HN 0.541 nan 8.240 nan 0.000 0.496 145 R N -0.123 120.421 120.500 0.073 0.000 2.564 145 R HA 0.559 4.901 4.340 0.003 0.000 0.284 145 R C -2.008 174.361 176.300 0.114 0.000 1.031 145 R CA -0.760 55.386 56.100 0.075 0.000 0.904 145 R CB 2.028 32.348 30.300 0.034 0.000 1.199 145 R HN 0.285 nan 8.270 nan 0.000 0.443 146 Y N 0.000 120.313 120.300 0.022 0.000 2.660 146 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 146 Y CA 0.000 58.115 58.100 0.026 0.000 1.940 146 Y CB 0.000 38.476 38.460 0.026 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758