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 1ghb_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 0.000 176.120 176.117 0.005 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 16 I CB 0.000 37.969 38.000 -0.051 0.000 1.214 17 V N 6.484 126.407 119.914 0.015 0.000 2.432 17 V HA 0.333 4.453 4.120 0.000 0.000 0.271 17 V C 0.804 176.907 176.094 0.015 0.000 1.046 17 V CA 0.095 62.411 62.300 0.027 0.000 0.945 17 V CB 1.027 32.874 31.823 0.041 0.000 0.992 17 V HN 0.945 nan 8.190 nan 0.000 0.471 18 N N 3.284 121.993 118.700 0.015 0.000 2.869 18 N HA -0.131 4.609 4.740 0.000 0.000 0.249 18 N C 0.211 175.723 175.510 0.004 0.000 1.104 18 N CA 1.052 54.109 53.050 0.011 0.000 0.760 18 N CB -0.982 37.512 38.487 0.012 0.000 1.108 18 N HN 0.918 nan 8.380 nan 0.000 0.555 19 G N -0.683 108.116 108.800 -0.002 0.000 2.568 19 G HA2 0.655 4.615 3.960 0.000 0.000 0.293 19 G HA3 0.655 4.615 3.960 0.000 0.000 0.293 19 G C -0.523 174.377 174.900 0.000 0.000 1.347 19 G CA -0.384 44.710 45.100 -0.010 0.000 1.039 19 G HN 0.324 nan 8.290 nan 0.000 0.523 20 E N -1.007 119.196 120.200 0.005 0.000 2.336 20 E HA 0.346 4.696 4.350 0.000 0.000 0.267 20 E C -0.959 175.660 176.600 0.033 0.000 0.906 20 E CA -0.717 55.697 56.400 0.024 0.000 0.781 20 E CB 2.495 32.219 29.700 0.040 0.000 1.261 20 E HN 0.506 nan 8.360 nan 0.000 0.436 21 E N 1.090 121.322 120.200 0.055 0.000 2.324 21 E HA 0.304 4.654 4.350 0.000 0.000 0.271 21 E C -0.746 175.947 176.600 0.156 0.000 1.028 21 E CA -0.336 56.124 56.400 0.100 0.000 0.890 21 E CB 0.570 30.346 29.700 0.127 0.000 1.004 21 E HN 0.539 nan 8.360 nan 0.000 0.431 22 A N 3.544 126.499 122.820 0.224 0.000 2.346 22 A HA 0.238 4.558 4.320 0.000 0.000 0.252 22 A C -0.280 177.364 177.584 0.099 0.000 1.089 22 A CA -0.589 51.592 52.037 0.240 0.000 0.797 22 A CB 0.765 19.980 19.000 0.359 0.000 1.047 22 A HN 0.504 nan 8.150 nan 0.000 0.494 23 V N 2.547 122.398 119.914 -0.106 0.000 2.530 23 V HA 0.208 4.328 4.120 0.000 0.000 0.282 23 V C -2.072 173.733 176.094 -0.482 0.000 1.048 23 V CA -1.083 61.036 62.300 -0.301 0.000 0.997 23 V CB 0.903 32.559 31.823 -0.279 0.000 0.987 23 V HN 0.725 nan 8.190 nan 0.000 0.477 24 P HA 0.150 nan 4.420 nan 0.000 0.261 24 P C 0.971 178.034 177.300 -0.394 0.000 1.183 24 P CA 1.558 64.177 63.100 -0.802 0.000 0.761 24 P CB 0.418 31.623 31.700 -0.826 0.000 0.785 25 G N 3.019 111.662 108.800 -0.261 0.000 2.234 25 G HA2 -0.334 3.626 3.960 0.000 0.000 0.260 25 G HA3 -0.334 3.626 3.960 0.000 0.000 0.260 25 G C 1.356 176.059 174.900 -0.327 0.000 0.987 25 G CA 0.621 45.586 45.100 -0.224 0.000 0.625 25 G HN 0.587 nan 8.290 nan 0.000 0.532 26 S N -1.341 114.087 115.700 -0.454 0.000 2.447 26 S HA 0.052 4.522 4.470 0.000 0.000 0.233 26 S C 0.921 174.923 174.600 -0.997 0.000 1.006 26 S CA 1.099 58.866 58.200 -0.722 0.000 0.957 26 S CB -0.314 62.381 63.200 -0.842 0.000 0.773 26 S HN 0.706 nan 8.310 nan 0.000 0.507 27 W N 1.881 122.891 121.300 -0.484 0.000 1.993 27 W HA 0.468 5.128 4.660 0.000 0.000 0.288 27 W C -2.266 173.679 176.519 -0.956 0.000 0.844 27 W CA -2.419 54.405 57.345 -0.869 0.000 2.039 27 W CB 0.689 29.791 29.460 -0.596 0.000 2.270 27 W HN 0.161 nan 8.180 nan 0.000 0.389 28 P HA -0.272 nan 4.420 nan 0.000 0.217 28 P C 1.292 178.446 177.300 -0.245 0.000 1.158 28 P CA 2.417 65.270 63.100 -0.411 0.000 0.887 28 P CB -0.085 31.430 31.700 -0.310 0.000 0.792 29 W N -0.338 120.984 121.300 0.038 0.000 2.595 29 W HA 0.119 4.779 4.660 -0.000 0.000 0.257 29 W C 0.725 177.293 176.519 0.081 0.000 1.267 29 W CA -0.253 57.113 57.345 0.035 0.000 1.300 29 W CB -1.812 27.665 29.460 0.029 0.000 1.120 29 W HN -0.080 nan 8.180 nan 0.000 0.618 30 Q N 2.738 122.522 119.800 -0.026 0.000 2.289 30 Q HA 0.304 4.644 4.340 0.000 0.000 0.273 30 Q C -0.247 175.868 176.000 0.191 0.000 1.029 30 Q CA -0.059 55.813 55.803 0.114 0.000 0.896 30 Q CB 0.905 29.623 28.738 -0.034 0.000 1.182 30 Q HN 0.246 nan 8.270 nan 0.000 0.385 31 V N 0.710 120.766 119.914 0.237 0.000 3.001 31 V HA 0.810 4.930 4.120 0.000 0.000 0.314 31 V C -0.617 175.621 176.094 0.241 0.000 1.099 31 V CA -0.922 61.506 62.300 0.214 0.000 0.989 31 V CB 2.067 33.978 31.823 0.147 0.000 1.040 31 V HN 0.675 nan 8.190 nan 0.000 0.434 32 S N 1.925 117.691 115.700 0.109 0.000 2.449 32 S HA 0.741 5.211 4.470 0.000 0.000 0.310 32 S C -0.754 173.792 174.600 -0.091 0.000 1.096 32 S CA -0.638 57.580 58.200 0.031 0.000 1.095 32 S CB 0.566 63.556 63.200 -0.350 0.000 1.007 32 S HN 0.726 nan 8.310 nan 0.000 0.474 33 L N 5.051 126.114 121.223 -0.267 0.000 2.275 33 L HA 0.530 4.870 4.340 0.000 0.000 0.288 33 L C -0.128 176.257 176.870 -0.808 0.000 1.046 33 L CA -0.337 54.172 54.840 -0.551 0.000 0.805 33 L CB 1.296 42.871 42.059 -0.806 0.000 1.193 33 L HN 0.645 nan 8.230 nan 0.000 0.426 34 Q N 1.554 121.156 119.800 -0.329 0.000 2.359 34 Q HA 0.333 4.673 4.340 0.000 0.000 0.274 34 Q C -1.338 174.877 176.000 0.358 0.000 1.074 34 Q CA -1.124 54.686 55.803 0.011 0.000 0.810 34 Q CB 2.671 31.406 28.738 -0.005 0.000 1.342 34 Q HN 0.614 nan 8.270 nan 0.000 0.427 35 D N 0.591 121.300 120.400 0.515 0.000 2.398 35 D HA -0.018 4.622 4.640 0.000 0.000 0.264 35 D C 0.504 176.899 176.300 0.159 0.000 1.263 35 D CA -0.527 53.644 54.000 0.285 0.000 1.037 35 D CB 0.560 41.447 40.800 0.146 0.000 1.101 35 D HN 0.582 nan 8.370 nan 0.000 0.551 36 K N -1.730 118.724 120.400 0.090 0.000 2.551 36 K HA 0.028 4.348 4.320 0.000 0.000 0.192 36 K C 0.552 177.184 176.600 0.054 0.000 1.027 36 K CA 0.279 56.601 56.287 0.058 0.000 1.059 36 K CB -0.275 32.244 32.500 0.032 0.000 0.831 36 K HN 0.232 nan 8.250 nan 0.000 0.508 37 T N 0.244 114.845 114.554 0.079 0.000 3.044 37 T HA 0.153 4.503 4.350 0.000 0.000 0.250 37 T C 1.161 175.921 174.700 0.100 0.000 1.081 37 T CA 0.644 62.786 62.100 0.070 0.000 1.040 37 T CB 0.411 69.310 68.868 0.053 0.000 0.962 37 T HN 0.643 nan 8.240 nan 0.000 0.506 38 G N 1.400 110.273 108.800 0.121 0.000 2.213 38 G HA2 -0.224 3.736 3.960 0.000 0.000 0.236 38 G HA3 -0.224 3.736 3.960 0.000 0.000 0.236 38 G C 0.069 175.060 174.900 0.151 0.000 0.991 38 G CA -0.310 44.850 45.100 0.100 0.000 0.629 38 G HN 0.505 nan 8.290 nan 0.000 0.517 39 F N 3.131 123.116 119.950 0.058 0.000 2.504 39 F HA 0.572 5.099 4.527 0.000 0.000 0.369 39 F C 0.818 176.710 175.800 0.154 0.000 1.082 39 F CA -0.651 57.404 58.000 0.092 0.000 1.216 39 F CB 0.379 39.434 39.000 0.091 0.000 1.108 39 F HN 0.312 nan 8.300 nan 0.000 0.554 40 H N 7.280 126.013 119.070 -0.561 0.000 2.800 40 H HA 0.207 4.763 4.556 0.000 0.000 0.291 40 H C 0.045 174.928 175.328 -0.742 0.000 1.076 40 H CA -0.248 55.450 56.048 -0.584 0.000 1.452 40 H CB 0.216 29.653 29.762 -0.542 0.000 1.461 40 H HN 0.568 nan 8.280 nan 0.000 0.488 41 F N 1.114 120.547 119.950 -0.863 0.000 2.602 41 F HA 0.390 4.917 4.527 0.000 0.000 0.284 41 F C 0.073 175.531 175.800 -0.571 0.000 1.111 41 F CA -0.723 56.920 58.000 -0.595 0.000 1.405 41 F CB -0.127 38.774 39.000 -0.165 0.000 1.121 41 F HN 0.369 nan 8.300 nan 0.000 0.603 42 c N 0.401 118.365 118.600 -1.060 0.000 3.236 42 c HA 0.834 5.404 4.570 0.000 0.000 0.312 42 c C 0.769 174.587 174.090 -0.455 0.000 1.374 42 c CA -0.474 55.502 56.329 -0.588 0.000 1.455 42 c CB 1.192 43.487 42.510 -0.358 0.000 1.834 42 c HN 0.663 nan 8.230 nan 0.000 0.460 43 G N -0.473 108.279 108.800 -0.081 0.000 2.753 43 G HA2 0.840 4.800 3.960 0.000 0.000 0.285 43 G HA3 0.840 4.800 3.960 0.000 0.000 0.285 43 G C -0.362 174.563 174.900 0.042 0.000 1.344 43 G CA 0.098 45.272 45.100 0.123 0.000 1.050 43 G HN 1.423 nan 8.290 nan 0.000 0.532 44 G N -2.228 106.635 108.800 0.105 0.000 2.441 44 G HA2 0.515 4.475 3.960 0.000 0.000 0.294 44 G HA3 0.515 4.475 3.960 0.000 0.000 0.294 44 G C -1.580 173.416 174.900 0.161 0.000 1.393 44 G CA -0.099 45.060 45.100 0.097 0.000 0.796 44 G HN 0.994 nan 8.290 nan 0.000 0.494 45 S N -0.766 115.033 115.700 0.166 0.000 2.572 45 S HA 0.496 4.966 4.470 0.000 0.000 0.274 45 S C -0.607 174.121 174.600 0.214 0.000 1.150 45 S CA -0.518 57.820 58.200 0.229 0.000 0.944 45 S CB 1.320 64.616 63.200 0.159 0.000 1.071 45 S HN 0.592 nan 8.310 nan 0.000 0.479 46 L N 4.553 125.943 121.223 0.278 0.000 2.361 46 L HA 0.371 4.711 4.340 0.000 0.000 0.278 46 L C 1.357 178.371 176.870 0.240 0.000 1.113 46 L CA -0.030 54.981 54.840 0.285 0.000 0.849 46 L CB 0.374 42.629 42.059 0.326 0.000 1.155 46 L HN 0.769 nan 8.230 nan 0.000 0.452 47 I N 0.513 121.221 120.570 0.230 0.000 3.783 47 I HA 0.251 4.421 4.170 0.000 0.000 0.310 47 I C 0.490 176.740 176.117 0.221 0.000 1.274 47 I CA -0.065 61.327 61.300 0.153 0.000 1.294 47 I CB -0.062 37.993 38.000 0.092 0.000 1.051 47 I HN 0.787 nan 8.210 nan 0.000 0.435 48 N N 1.170 120.089 118.700 0.365 0.000 3.501 48 N HA -0.066 4.674 4.740 0.000 0.000 0.235 48 N C -0.145 175.608 175.510 0.405 0.000 1.442 48 N CA -0.229 53.083 53.050 0.436 0.000 0.872 48 N CB 0.427 39.064 38.487 0.250 0.000 1.414 48 N HN 0.089 nan 8.380 nan 0.000 0.485 49 E N 0.004 120.157 120.200 -0.079 0.000 2.510 49 E HA -0.100 4.250 4.350 0.000 0.000 0.202 49 E C -0.118 176.425 176.600 -0.095 0.000 1.072 49 E CA 1.068 57.227 56.400 -0.402 0.000 0.883 49 E CB -0.364 28.772 29.700 -0.939 0.000 0.818 49 E HN 0.503 nan 8.360 nan 0.000 0.548 50 N N -0.942 117.783 118.700 0.041 0.000 2.118 50 N HA 0.087 4.827 4.740 0.000 0.000 0.226 50 N C -1.225 174.168 175.510 -0.195 0.000 1.305 50 N CA -0.018 52.989 53.050 -0.070 0.000 0.890 50 N CB 0.605 39.040 38.487 -0.087 0.000 1.118 50 N HN 0.064 nan 8.380 nan 0.000 0.511 51 W N 0.748 122.085 121.300 0.062 0.000 2.839 51 W HA 0.542 5.202 4.660 -0.000 0.000 0.334 51 W C -0.657 175.919 176.519 0.096 0.000 1.064 51 W CA -0.543 56.843 57.345 0.069 0.000 1.236 51 W CB 1.504 30.984 29.460 0.034 0.000 1.405 51 W HN -0.420 nan 8.180 nan 0.000 0.478 52 V N 4.314 124.425 119.914 0.328 0.000 2.487 52 V HA 0.508 4.628 4.120 0.000 0.000 0.298 52 V C -0.318 175.912 176.094 0.226 0.000 1.028 52 V CA -1.150 61.291 62.300 0.236 0.000 0.860 52 V CB 1.567 33.484 31.823 0.156 0.000 0.991 52 V HN 0.341 nan 8.190 nan 0.000 0.427 53 V N 2.098 122.114 119.914 0.171 0.000 2.427 53 V HA 0.918 5.038 4.120 0.000 0.000 0.286 53 V C -0.119 176.026 176.094 0.085 0.000 1.034 53 V CA 0.036 62.409 62.300 0.122 0.000 0.893 53 V CB 1.173 33.040 31.823 0.074 0.000 0.982 53 V HN 0.919 nan 8.190 nan 0.000 0.452 54 T N 2.656 117.249 114.554 0.065 0.000 2.654 54 T HA 0.785 5.135 4.350 0.000 0.000 0.289 54 T C -0.422 174.281 174.700 0.005 0.000 1.062 54 T CA 0.027 62.143 62.100 0.027 0.000 1.041 54 T CB 1.758 70.634 68.868 0.012 0.000 1.417 54 T HN 1.518 nan 8.240 nan 0.000 0.510 55 A N 0.527 123.327 122.820 -0.033 0.000 2.310 55 A HA 0.731 5.051 4.320 0.000 0.000 0.299 55 A C 1.463 178.971 177.584 -0.127 0.000 1.147 55 A CA 0.202 52.212 52.037 -0.045 0.000 0.818 55 A CB 0.340 19.342 19.000 0.003 0.000 1.096 55 A HN 1.205 nan 8.150 nan 0.000 0.495 56 A N 1.256 123.945 122.820 -0.218 0.000 1.933 56 A HA -0.161 4.159 4.320 0.000 0.000 0.218 56 A C 1.813 179.183 177.584 -0.356 0.000 1.175 56 A CA 1.813 53.603 52.037 -0.412 0.000 0.628 56 A CB -0.963 17.476 19.000 -0.935 0.000 0.814 56 A HN 1.111 nan 8.150 nan 0.000 0.444 57 H N -1.541 117.319 119.070 -0.350 0.000 2.545 57 H HA -0.069 4.487 4.556 0.000 0.000 0.282 57 H C 1.814 177.140 175.328 -0.004 0.000 1.020 57 H CA 1.359 57.354 56.048 -0.088 0.000 1.243 57 H CB -0.927 28.854 29.762 0.030 0.000 1.377 57 H HN 0.401 nan 8.280 nan 0.000 0.581 58 c N 1.012 119.385 118.600 -0.377 0.000 2.419 58 c HA 0.086 4.656 4.570 0.000 0.000 0.281 58 c C 1.982 176.054 174.090 -0.031 0.000 1.336 58 c CA 1.258 57.462 56.329 -0.209 0.000 1.770 58 c CB -1.245 41.203 42.510 -0.103 0.000 1.929 58 c HN 0.941 nan 8.230 nan 0.000 0.509 59 G N 0.445 109.224 108.800 -0.034 0.000 2.256 59 G HA2 -0.204 3.756 3.960 0.000 0.000 0.272 59 G HA3 -0.204 3.756 3.960 0.000 0.000 0.272 59 G C -0.043 174.849 174.900 -0.014 0.000 1.076 59 G CA 0.253 45.339 45.100 -0.024 0.000 0.882 59 G HN 0.415 nan 8.290 nan 0.000 0.497 60 V N 1.502 121.447 119.914 0.051 0.000 2.521 60 V HA 0.482 4.602 4.120 0.000 0.000 0.286 60 V C 1.398 177.513 176.094 0.034 0.000 1.034 60 V CA 0.729 63.088 62.300 0.099 0.000 1.045 60 V CB 0.671 32.578 31.823 0.139 0.000 0.974 60 V HN 0.836 nan 8.190 nan 0.000 0.480 61 T N 1.103 115.671 114.554 0.023 0.000 2.876 61 T HA 0.310 4.660 4.350 0.000 0.000 0.277 61 T C 1.001 175.705 174.700 0.007 0.000 0.997 61 T CA 0.173 62.270 62.100 -0.005 0.000 0.966 61 T CB 1.411 70.264 68.868 -0.026 0.000 1.312 61 T HN 0.681 nan 8.240 nan 0.000 0.598 62 T N -2.485 112.062 114.554 -0.012 0.000 3.122 62 T HA 0.216 4.566 4.350 0.000 0.000 0.250 62 T C 1.504 176.204 174.700 0.000 0.000 1.067 62 T CA -0.106 61.987 62.100 -0.011 0.000 0.966 62 T CB -0.405 68.444 68.868 -0.031 0.000 1.002 62 T HN 0.387 nan 8.240 nan 0.000 0.542 63 S N 1.384 117.087 115.700 0.005 0.000 2.501 63 S HA 0.126 4.596 4.470 0.000 0.000 0.220 63 S C 0.451 175.073 174.600 0.037 0.000 0.997 63 S CA -0.147 58.059 58.200 0.010 0.000 0.919 63 S CB -0.034 63.164 63.200 -0.003 0.000 0.778 63 S HN 0.572 nan 8.310 nan 0.000 0.523 64 D N 1.498 121.936 120.400 0.064 0.000 2.329 64 D HA 0.375 5.015 4.640 0.000 0.000 0.246 64 D C -0.051 176.302 176.300 0.088 0.000 1.111 64 D CA -0.044 54.035 54.000 0.133 0.000 0.941 64 D CB 1.662 42.610 40.800 0.247 0.000 1.169 64 D HN 0.135 nan 8.370 nan 0.000 0.441 65 V N -0.885 119.079 119.914 0.083 0.000 2.823 65 V HA 0.540 4.660 4.120 0.000 0.000 0.312 65 V C -0.858 175.239 176.094 0.005 0.000 1.072 65 V CA -0.665 61.655 62.300 0.034 0.000 0.937 65 V CB 2.053 33.889 31.823 0.023 0.000 1.013 65 V HN 0.216 nan 8.190 nan 0.000 0.430 66 V N 5.329 125.244 119.914 0.003 0.000 2.407 66 V HA 0.472 4.592 4.120 0.000 0.000 0.278 66 V C -0.102 175.993 176.094 0.003 0.000 1.037 66 V CA -0.309 61.990 62.300 -0.001 0.000 0.900 66 V CB 1.556 33.394 31.823 0.025 0.000 0.983 66 V HN 0.775 nan 8.190 nan 0.000 0.459 67 V N 5.222 125.129 119.914 -0.011 0.000 2.313 67 V HA 0.720 4.840 4.120 0.000 0.000 0.278 67 V C 0.416 176.528 176.094 0.030 0.000 1.017 67 V CA -0.404 61.888 62.300 -0.012 0.000 0.823 67 V CB 1.246 33.024 31.823 -0.074 0.000 1.010 67 V HN 0.960 nan 8.190 nan 0.000 0.443 68 A N 3.250 126.107 122.820 0.061 0.000 2.294 68 A HA 0.823 5.143 4.320 0.000 0.000 0.330 68 A C 1.054 178.690 177.584 0.088 0.000 1.133 68 A CA 0.012 52.108 52.037 0.097 0.000 0.836 68 A CB 1.046 20.122 19.000 0.125 0.000 1.190 68 A HN 2.036 nan 8.150 nan 0.000 0.492 69 G N -0.178 108.681 108.800 0.098 0.000 2.212 69 G HA2 -0.161 3.799 3.960 0.000 0.000 0.255 69 G HA3 -0.161 3.799 3.960 0.000 0.000 0.255 69 G C -0.135 174.832 174.900 0.111 0.000 1.062 69 G CA 0.626 45.776 45.100 0.084 0.000 0.815 69 G HN 1.031 nan 8.290 nan 0.000 0.497 70 E N -1.623 118.682 120.200 0.174 0.000 2.256 70 E HA 0.765 5.115 4.350 0.000 0.000 0.267 70 E C 0.311 177.180 176.600 0.449 0.000 0.892 70 E CA -1.110 55.423 56.400 0.222 0.000 0.775 70 E CB 1.071 30.817 29.700 0.078 0.000 1.207 70 E HN 0.262 nan 8.360 nan 0.000 0.420 71 F N 2.109 122.212 119.950 0.254 0.000 2.212 71 F HA 0.308 4.835 4.527 0.000 0.000 0.262 71 F C -0.224 175.785 175.800 0.349 0.000 0.906 71 F CA -0.074 58.092 58.000 0.277 0.000 1.127 71 F CB 0.689 39.749 39.000 0.101 0.000 1.178 71 F HN 0.385 nan 8.300 nan 0.000 0.779 72 D N 1.532 121.953 120.400 0.035 0.000 2.412 72 D HA 0.183 4.824 4.640 0.000 0.000 0.224 72 D C 0.621 176.875 176.300 -0.077 0.000 1.093 72 D CA 0.073 54.002 54.000 -0.118 0.000 0.850 72 D CB 1.581 42.376 40.800 -0.008 0.000 1.046 72 D HN 0.408 nan 8.370 nan 0.000 0.507 73 Q N 1.841 121.535 119.800 -0.177 0.000 2.226 73 Q HA -0.065 4.275 4.340 0.000 0.000 0.204 73 Q C 1.448 177.357 176.000 -0.151 0.000 0.975 73 Q CA 1.010 56.647 55.803 -0.277 0.000 0.866 73 Q CB 0.278 28.729 28.738 -0.479 0.000 0.915 73 Q HN 0.500 nan 8.270 nan 0.000 0.440 74 G N 0.064 108.806 108.800 -0.096 0.000 3.284 74 G HA2 0.029 3.989 3.960 0.000 0.000 0.236 74 G HA3 0.029 3.989 3.960 0.000 0.000 0.236 74 G C -0.048 174.836 174.900 -0.027 0.000 1.158 74 G CA -0.206 44.862 45.100 -0.053 0.000 0.774 74 G HN 0.075 nan 8.290 nan 0.000 0.545 75 S N 0.456 116.144 115.700 -0.020 0.000 2.448 75 S HA 0.379 4.849 4.470 0.000 0.000 0.320 75 S C 1.562 176.164 174.600 0.004 0.000 1.071 75 S CA 0.048 58.253 58.200 0.008 0.000 1.113 75 S CB 1.074 64.299 63.200 0.042 0.000 0.972 75 S HN 0.275 nan 8.310 nan 0.000 0.465 76 S N 3.323 119.025 115.700 0.004 0.000 2.527 76 S HA -0.060 4.410 4.470 0.000 0.000 0.222 76 S C 1.674 176.279 174.600 0.009 0.000 0.985 76 S CA 0.657 58.859 58.200 0.002 0.000 0.921 76 S CB -0.351 62.850 63.200 0.000 0.000 0.772 76 S HN 0.826 nan 8.310 nan 0.000 0.529 77 S N 0.896 116.606 115.700 0.017 0.000 2.527 77 S HA 0.112 4.582 4.470 0.000 0.000 0.222 77 S C 0.402 175.017 174.600 0.024 0.000 0.985 77 S CA -0.350 57.861 58.200 0.019 0.000 0.921 77 S CB -0.465 62.747 63.200 0.021 0.000 0.772 77 S HN 0.583 nan 8.310 nan 0.000 0.529 78 E N 1.811 122.030 120.200 0.031 0.000 2.392 78 E HA 0.095 4.445 4.350 0.000 0.000 0.264 78 E C -0.249 176.368 176.600 0.028 0.000 1.024 78 E CA -0.110 56.313 56.400 0.039 0.000 0.903 78 E CB 0.502 30.238 29.700 0.059 0.000 0.963 78 E HN 0.275 nan 8.360 nan 0.000 0.432 79 K N 4.774 125.192 120.400 0.030 0.000 3.006 79 K HA 0.089 4.409 4.320 0.000 0.000 0.262 79 K C 0.290 176.909 176.600 0.031 0.000 1.289 79 K CA -0.208 56.094 56.287 0.026 0.000 1.245 79 K CB -0.686 31.828 32.500 0.023 0.000 1.614 79 K HN 0.437 nan 8.250 nan 0.000 0.322 80 I N -1.657 118.930 120.570 0.028 0.000 3.004 80 I HA 0.059 4.229 4.170 0.000 0.000 0.287 80 I C -0.498 175.636 176.117 0.027 0.000 1.144 80 I CA -0.432 60.885 61.300 0.028 0.000 1.353 80 I CB 0.641 38.646 38.000 0.009 0.000 1.417 80 I HN 0.225 nan 8.210 nan 0.000 0.602 81 Q N 3.628 123.449 119.800 0.034 0.000 2.363 81 Q HA 0.370 4.710 4.340 0.000 0.000 0.265 81 Q C -1.262 174.753 176.000 0.026 0.000 1.032 81 Q CA -0.614 55.210 55.803 0.036 0.000 0.746 81 Q CB 1.846 30.619 28.738 0.058 0.000 1.237 81 Q HN 0.513 nan 8.270 nan 0.000 0.475 82 K N 3.319 123.728 120.400 0.014 0.000 2.250 82 K HA 0.288 4.608 4.320 0.000 0.000 0.285 82 K C -0.673 175.933 176.600 0.010 0.000 1.097 82 K CA -0.049 56.242 56.287 0.007 0.000 0.913 82 K CB 0.468 32.969 32.500 0.001 0.000 1.179 82 K HN 0.382 nan 8.250 nan 0.000 0.462 83 L N 4.133 125.364 121.223 0.012 0.000 2.275 83 L HA 0.308 4.648 4.340 0.000 0.000 0.288 83 L C 0.001 176.871 176.870 0.000 0.000 1.046 83 L CA -0.756 54.088 54.840 0.008 0.000 0.805 83 L CB 1.016 43.087 42.059 0.018 0.000 1.193 83 L HN 0.343 nan 8.230 nan 0.000 0.426 84 K N 4.025 124.420 120.400 -0.009 0.000 2.249 84 K HA 0.436 4.756 4.320 0.000 0.000 0.280 84 K C -0.544 176.039 176.600 -0.028 0.000 1.033 84 K CA -0.233 56.046 56.287 -0.013 0.000 0.946 84 K CB 1.164 33.654 32.500 -0.015 0.000 1.005 84 K HN 0.432 nan 8.250 nan 0.000 0.469 85 I N 2.894 123.451 120.570 -0.023 0.000 2.396 85 I HA 0.015 4.185 4.170 0.000 0.000 0.289 85 I C 1.060 177.144 176.117 -0.054 0.000 1.056 85 I CA -0.018 61.259 61.300 -0.039 0.000 1.365 85 I CB 1.428 39.418 38.000 -0.015 0.000 1.407 85 I HN 0.823 nan 8.210 nan 0.000 0.509 86 A N 6.948 129.719 122.820 -0.081 0.000 1.871 86 A HA 0.189 4.509 4.320 0.000 0.000 0.211 86 A C 0.878 178.409 177.584 -0.088 0.000 1.207 86 A CA 0.915 52.907 52.037 -0.075 0.000 0.620 86 A CB 0.260 19.212 19.000 -0.079 0.000 0.860 86 A HN 0.666 nan 8.150 nan 0.000 0.450 87 K N -0.462 119.871 120.400 -0.111 0.000 2.469 87 K HA 0.564 4.884 4.320 0.000 0.000 0.254 87 K C -1.840 174.609 176.600 -0.252 0.000 0.939 87 K CA -0.620 55.530 56.287 -0.228 0.000 0.812 87 K CB 2.748 35.036 32.500 -0.353 0.000 1.301 87 K HN 0.018 nan 8.250 nan 0.000 0.433 88 V N 3.044 122.763 119.914 -0.325 0.000 2.370 88 V HA 0.375 4.495 4.120 0.000 0.000 0.279 88 V C -0.844 175.047 176.094 -0.338 0.000 1.029 88 V CA -0.619 61.575 62.300 -0.176 0.000 0.870 88 V CB 0.269 32.044 31.823 -0.080 0.000 0.984 88 V HN 0.554 nan 8.190 nan 0.000 0.451 89 F N 3.814 123.839 119.950 0.125 0.000 2.310 89 F HA 0.434 4.961 4.527 0.000 0.000 0.365 89 F C 0.560 176.422 175.800 0.104 0.000 1.080 89 F CA -0.568 57.516 58.000 0.140 0.000 1.187 89 F CB 0.971 40.110 39.000 0.230 0.000 1.465 89 F HN 0.371 nan 8.300 nan 0.000 0.496 90 K N 2.031 122.526 120.400 0.158 0.000 2.270 90 K HA 0.098 4.418 4.320 0.000 0.000 0.276 90 K C 0.287 176.980 176.600 0.156 0.000 1.023 90 K CA -0.532 55.828 56.287 0.122 0.000 0.955 90 K CB 0.517 33.069 32.500 0.088 0.000 0.975 90 K HN 0.372 nan 8.250 nan 0.000 0.471 91 N N 2.011 120.794 118.700 0.139 0.000 2.438 91 N HA -0.073 4.667 4.740 0.000 0.000 0.267 91 N C 0.564 176.177 175.510 0.172 0.000 1.222 91 N CA 0.297 53.434 53.050 0.144 0.000 0.930 91 N CB 0.927 39.490 38.487 0.127 0.000 1.083 91 N HN 0.648 nan 8.380 nan 0.000 0.476 92 S N 3.319 119.100 115.700 0.135 0.000 2.547 92 S HA -0.039 4.431 4.470 0.000 0.000 0.235 92 S C 0.880 175.540 174.600 0.100 0.000 0.980 92 S CA 0.671 58.941 58.200 0.117 0.000 0.941 92 S CB -0.058 63.195 63.200 0.088 0.000 0.763 92 S HN 0.507 nan 8.310 nan 0.000 0.532 93 K N 0.716 121.180 120.400 0.107 0.000 2.417 93 K HA 0.163 4.483 4.320 0.000 0.000 0.196 93 K C -0.163 176.501 176.600 0.108 0.000 1.023 93 K CA -0.275 56.059 56.287 0.079 0.000 1.122 93 K CB -0.403 32.136 32.500 0.065 0.000 0.850 93 K HN 0.622 nan 8.250 nan 0.000 0.521 94 Y N 2.555 122.877 120.300 0.037 0.000 2.442 94 Y HA 0.121 4.671 4.550 -0.000 0.000 0.330 94 Y C -0.183 175.735 175.900 0.031 0.000 1.129 94 Y CA -1.011 57.113 58.100 0.039 0.000 1.365 94 Y CB 0.377 38.869 38.460 0.054 0.000 1.233 94 Y HN -0.080 nan 8.280 nan 0.000 0.529 95 N N 3.979 122.281 118.700 -0.663 0.000 2.511 95 N HA 0.138 4.878 4.740 0.000 0.000 0.249 95 N C 0.029 175.007 175.510 -0.886 0.000 0.971 95 N CA -0.022 52.664 53.050 -0.606 0.000 0.938 95 N CB 1.442 39.779 38.487 -0.249 0.000 1.131 95 N HN 0.787 nan 8.380 nan 0.000 0.505 96 S N 2.576 117.773 115.700 -0.840 0.000 2.419 96 S HA -0.083 4.387 4.470 0.000 0.000 0.233 96 S C 1.634 176.130 174.600 -0.174 0.000 1.016 96 S CA 0.867 58.812 58.200 -0.425 0.000 0.974 96 S CB 0.106 63.212 63.200 -0.157 0.000 0.786 96 S HN 0.488 nan 8.310 nan 0.000 0.492 97 L N 1.122 122.244 121.223 -0.168 0.000 2.131 97 L HA 0.033 4.373 4.340 0.000 0.000 0.206 97 L C 2.573 179.398 176.870 -0.075 0.000 1.087 97 L CA 1.524 56.310 54.840 -0.090 0.000 0.767 97 L CB -1.368 40.645 42.059 -0.076 0.000 0.917 97 L HN 0.388 nan 8.230 nan 0.000 0.441 98 T N -4.250 110.246 114.554 -0.096 0.000 3.037 98 T HA 0.233 4.583 4.350 0.000 0.000 0.251 98 T C 1.063 175.740 174.700 -0.038 0.000 1.079 98 T CA -0.114 61.951 62.100 -0.059 0.000 1.067 98 T CB 0.034 68.872 68.868 -0.050 0.000 0.948 98 T HN 0.135 nan 8.240 nan 0.000 0.496 99 I N 1.478 122.021 120.570 -0.046 0.000 5.965 99 I HA -0.216 3.954 4.170 0.000 0.000 0.126 99 I C 0.086 176.285 176.117 0.137 0.000 1.819 99 I CA 0.020 61.375 61.300 0.093 0.000 2.039 99 I CB -1.989 36.029 38.000 0.030 0.000 3.417 99 I HN 0.517 nan 8.210 nan 0.000 0.170 100 N N 2.137 120.880 118.700 0.071 0.000 2.492 100 N HA 0.257 4.997 4.740 0.000 0.000 0.289 100 N C 0.450 176.082 175.510 0.203 0.000 1.133 100 N CA -0.371 52.734 53.050 0.092 0.000 0.961 100 N CB 0.709 39.211 38.487 0.024 0.000 1.186 100 N HN 0.271 nan 8.380 nan 0.000 0.493 101 N N 1.653 120.455 118.700 0.170 0.000 2.758 101 N HA -0.187 4.553 4.740 0.000 0.000 0.248 101 N C -1.254 174.416 175.510 0.266 0.000 1.076 101 N CA 0.621 53.782 53.050 0.185 0.000 0.696 101 N CB -1.068 37.516 38.487 0.161 0.000 0.979 101 N HN 0.652 nan 8.380 nan 0.000 0.550 102 D N 1.245 121.768 120.400 0.205 0.000 2.600 102 D HA 0.338 4.978 4.640 0.000 0.000 0.226 102 D C 0.041 176.333 176.300 -0.014 0.000 1.119 102 D CA 0.165 54.192 54.000 0.046 0.000 1.051 102 D CB -0.227 40.642 40.800 0.116 0.000 1.106 102 D HN 0.477 nan 8.370 nan 0.000 0.491 103 I N 1.265 121.813 120.570 -0.036 0.000 2.610 103 I HA 0.337 4.508 4.170 0.000 0.000 0.289 103 I C -1.269 174.850 176.117 0.002 0.000 1.163 103 I CA -0.380 60.917 61.300 -0.006 0.000 1.044 103 I CB 1.840 39.854 38.000 0.023 0.000 1.251 103 I HN 0.059 nan 8.210 nan 0.000 0.424 104 T N 5.425 119.992 114.554 0.022 0.000 2.893 104 T HA 0.623 4.973 4.350 0.000 0.000 0.293 104 T C -0.717 174.075 174.700 0.153 0.000 1.027 104 T CA -0.794 61.354 62.100 0.080 0.000 0.988 104 T CB 1.916 70.808 68.868 0.040 0.000 1.043 104 T HN 0.432 nan 8.240 nan 0.000 0.461 105 L N 2.342 123.727 121.223 0.270 0.000 2.334 105 L HA 0.615 4.955 4.340 0.000 0.000 0.275 105 L C -0.576 176.591 176.870 0.494 0.000 1.036 105 L CA -1.180 53.907 54.840 0.412 0.000 0.807 105 L CB 1.408 43.748 42.059 0.469 0.000 1.231 105 L HN 0.505 nan 8.230 nan 0.000 0.438 106 L N 3.125 124.598 121.223 0.417 0.000 2.342 106 L HA 0.402 4.742 4.340 0.000 0.000 0.276 106 L C -0.447 176.392 176.870 -0.051 0.000 0.997 106 L CA -0.793 54.171 54.840 0.206 0.000 0.838 106 L CB 1.693 43.818 42.059 0.111 0.000 1.224 106 L HN 0.408 nan 8.230 nan 0.000 0.416 107 K N 4.424 124.648 120.400 -0.294 0.000 2.312 107 K HA 0.444 4.764 4.320 0.000 0.000 0.287 107 K C -0.822 175.533 176.600 -0.410 0.000 1.062 107 K CA -0.037 55.714 56.287 -0.895 0.000 0.934 107 K CB 0.539 32.633 32.500 -0.678 0.000 1.027 107 K HN 0.492 nan 8.250 nan 0.000 0.478 108 L N 4.139 125.124 121.223 -0.398 0.000 2.349 108 L HA 0.156 4.496 4.340 0.000 0.000 0.275 108 L C 1.326 178.095 176.870 -0.168 0.000 1.115 108 L CA -0.280 54.442 54.840 -0.197 0.000 0.820 108 L CB 1.394 43.373 42.059 -0.134 0.000 1.135 108 L HN 0.967 nan 8.230 nan 0.000 0.445 109 S N 0.160 115.798 115.700 -0.104 0.000 2.461 109 S HA -0.064 4.406 4.470 0.000 0.000 0.228 109 S C 0.828 175.391 174.600 -0.062 0.000 1.005 109 S CA 0.342 58.496 58.200 -0.076 0.000 0.942 109 S CB 0.044 63.213 63.200 -0.052 0.000 0.776 109 S HN 0.699 nan 8.310 nan 0.000 0.514 110 T N 1.391 115.909 114.554 -0.059 0.000 2.890 110 T HA 0.666 5.017 4.350 0.000 0.000 0.295 110 T C -0.419 174.251 174.700 -0.050 0.000 0.993 110 T CA -0.410 61.664 62.100 -0.045 0.000 0.979 110 T CB 1.047 69.899 68.868 -0.027 0.000 0.967 110 T HN 0.484 nan 8.240 nan 0.000 0.441 111 A N 3.932 126.717 122.820 -0.059 0.000 2.477 111 A HA 0.666 4.986 4.320 0.000 0.000 0.246 111 A C 0.954 178.502 177.584 -0.060 0.000 1.078 111 A CA -0.065 51.927 52.037 -0.075 0.000 0.770 111 A CB -0.218 18.725 19.000 -0.096 0.000 1.011 111 A HN 1.293 nan 8.150 nan 0.000 0.494 112 A N 2.460 125.247 122.820 -0.055 0.000 2.462 112 A HA 0.481 4.801 4.320 0.000 0.000 0.243 112 A C 0.745 178.297 177.584 -0.052 0.000 1.076 112 A CA 0.324 52.371 52.037 0.016 0.000 0.773 112 A CB 0.092 19.197 19.000 0.174 0.000 1.010 112 A HN 1.176 nan 8.150 nan 0.000 0.493 113 S N 1.876 117.613 115.700 0.061 0.000 2.422 113 S HA 0.556 5.026 4.470 0.000 0.000 0.298 113 S C -0.566 174.195 174.600 0.268 0.000 1.118 113 S CA -0.526 57.715 58.200 0.069 0.000 1.083 113 S CB -0.418 62.819 63.200 0.061 0.000 0.971 113 S HN 0.368 nan 8.310 nan 0.000 0.478 114 F N 3.821 123.796 119.950 0.043 0.000 2.443 114 F HA 0.425 4.952 4.527 0.000 0.000 0.353 114 F C 1.315 177.135 175.800 0.035 0.000 1.101 114 F CA -0.836 57.193 58.000 0.048 0.000 1.226 114 F CB 0.848 39.883 39.000 0.058 0.000 1.140 114 F HN 0.713 nan 8.300 nan 0.000 0.557 115 S N 2.114 117.921 115.700 0.178 0.000 3.144 115 S HA 0.307 4.777 4.470 0.000 0.000 0.325 115 S C 0.535 175.147 174.600 0.021 0.000 1.161 115 S CA -0.596 57.656 58.200 0.086 0.000 0.920 115 S CB 1.434 64.676 63.200 0.069 0.000 1.340 115 S HN 0.358 nan 8.310 nan 0.000 0.681 116 Q N 0.703 120.502 119.800 -0.002 0.000 2.311 116 Q HA 0.099 4.439 4.340 0.000 0.000 0.203 116 Q C 1.593 177.550 176.000 -0.070 0.000 0.954 116 Q CA 1.978 57.759 55.803 -0.037 0.000 0.885 116 Q CB -0.283 28.432 28.738 -0.039 0.000 0.963 116 Q HN 0.909 nan 8.270 nan 0.000 0.471 117 T N -4.458 110.064 114.554 -0.053 0.000 2.985 117 T HA 0.311 4.661 4.350 0.000 0.000 0.254 117 T C 0.118 174.777 174.700 -0.068 0.000 1.021 117 T CA -0.260 61.796 62.100 -0.074 0.000 0.957 117 T CB 0.577 69.420 68.868 -0.041 0.000 1.047 117 T HN -0.091 nan 8.240 nan 0.000 0.511 118 V N 3.072 122.961 119.914 -0.040 0.000 2.378 118 V HA 0.769 4.889 4.120 0.000 0.000 0.288 118 V C -0.313 175.620 176.094 -0.268 0.000 1.016 118 V CA -0.418 61.859 62.300 -0.038 0.000 0.840 118 V CB 1.026 32.922 31.823 0.121 0.000 0.994 118 V HN 0.728 nan 8.190 nan 0.000 0.431 119 S N 3.567 119.008 115.700 -0.431 0.000 2.727 119 S HA 0.918 5.388 4.470 0.000 0.000 0.278 119 S C -0.630 173.696 174.600 -0.456 0.000 1.186 119 S CA -0.388 57.288 58.200 -0.874 0.000 0.836 119 S CB 1.828 64.783 63.200 -0.408 0.000 1.186 119 S HN 1.254 nan 8.310 nan 0.000 0.499 120 A N 0.375 122.981 122.820 -0.356 0.000 2.312 120 A HA 0.798 5.118 4.320 0.000 0.000 0.326 120 A C -0.142 177.480 177.584 0.063 0.000 1.172 120 A CA -0.766 51.284 52.037 0.022 0.000 0.821 120 A CB 1.054 20.121 19.000 0.112 0.000 1.166 120 A HN 1.366 nan 8.150 nan 0.000 0.493 121 V N 2.111 121.934 119.914 -0.152 0.000 2.743 121 V HA 0.367 4.487 4.120 0.000 0.000 0.301 121 V C 0.200 176.086 176.094 -0.346 0.000 1.057 121 V CA -0.584 61.293 62.300 -0.705 0.000 1.006 121 V CB 1.027 31.966 31.823 -1.474 0.000 1.024 121 V HN 1.016 nan 8.190 nan 0.000 0.473 122 C N 6.014 125.124 119.300 -0.317 0.000 2.539 122 C HA 0.478 4.938 4.460 0.000 0.000 0.392 122 C C 0.232 175.135 174.990 -0.144 0.000 1.269 122 C CA -0.713 58.211 59.018 -0.158 0.000 2.250 122 C CB -0.102 27.581 27.740 -0.095 0.000 2.584 122 C HN 0.752 nan 8.230 nan 0.000 0.589 123 L N 5.058 126.231 121.223 -0.084 0.000 2.325 123 L HA 0.461 4.801 4.340 0.000 0.000 0.279 123 L C -1.429 175.429 176.870 -0.020 0.000 1.054 123 L CA -0.964 53.837 54.840 -0.065 0.000 0.804 123 L CB 1.019 43.043 42.059 -0.058 0.000 1.200 123 L HN 0.608 nan 8.230 nan 0.000 0.436 124 P HA 0.288 nan 4.420 nan 0.000 0.278 124 P C -0.944 176.381 177.300 0.040 0.000 1.266 124 P CA -0.562 62.585 63.100 0.078 0.000 0.807 124 P CB 1.107 32.917 31.700 0.185 0.000 1.094 125 S N -0.429 115.295 115.700 0.040 0.000 2.632 125 S HA 0.368 4.838 4.470 0.000 0.000 0.271 125 S C 1.488 176.101 174.600 0.021 0.000 1.260 125 S CA -0.079 58.129 58.200 0.013 0.000 1.010 125 S CB 1.155 64.354 63.200 -0.002 0.000 0.965 125 S HN 0.619 nan 8.310 nan 0.000 0.534 126 A N 1.888 124.712 122.820 0.008 0.000 1.978 126 A HA -0.109 4.211 4.320 0.000 0.000 0.220 126 A C 2.098 179.690 177.584 0.013 0.000 1.170 126 A CA 1.904 53.947 52.037 0.011 0.000 0.636 126 A CB -1.022 17.978 19.000 0.001 0.000 0.810 126 A HN 0.823 nan 8.150 nan 0.000 0.448 127 S N -0.196 115.504 115.700 0.001 0.000 2.515 127 S HA 0.001 4.471 4.470 0.000 0.000 0.231 127 S C 0.263 174.849 174.600 -0.024 0.000 0.987 127 S CA 0.209 58.402 58.200 -0.011 0.000 0.936 127 S CB -0.504 62.684 63.200 -0.019 0.000 0.766 127 S HN 0.500 nan 8.310 nan 0.000 0.528 128 D N 2.453 122.846 120.400 -0.010 0.000 2.506 128 D HA 0.313 4.953 4.640 0.000 0.000 0.234 128 D C -0.601 175.650 176.300 -0.082 0.000 1.143 128 D CA 0.766 54.735 54.000 -0.052 0.000 0.871 128 D CB 0.429 41.271 40.800 0.070 0.000 1.190 128 D HN 0.264 nan 8.370 nan 0.000 0.459 129 D N 0.965 121.189 120.400 -0.293 0.000 2.502 129 D HA 0.358 4.998 4.640 0.000 0.000 0.249 129 D C -1.417 174.551 176.300 -0.554 0.000 1.092 129 D CA -0.564 53.281 54.000 -0.258 0.000 0.839 129 D CB 0.493 41.185 40.800 -0.181 0.000 1.264 129 D HN 0.116 nan 8.370 nan 0.000 0.511 130 F N 2.561 122.503 119.950 -0.012 0.000 2.646 130 F HA 0.529 5.056 4.527 0.000 0.000 0.364 130 F C 0.508 176.303 175.800 -0.009 0.000 1.137 130 F CA -0.882 57.111 58.000 -0.012 0.000 1.085 130 F CB 1.436 40.427 39.000 -0.015 0.000 1.331 130 F HN 0.367 nan 8.300 nan 0.000 0.472 131 A N 1.964 124.838 122.820 0.090 0.000 2.406 131 A HA 0.690 5.010 4.320 0.000 0.000 0.243 131 A C 0.446 178.073 177.584 0.072 0.000 1.082 131 A CA -0.029 52.044 52.037 0.060 0.000 0.786 131 A CB 0.144 19.156 19.000 0.020 0.000 1.029 131 A HN 0.855 nan 8.150 nan 0.000 0.495 132 A N -0.074 122.774 122.820 0.047 0.000 2.425 132 A HA 0.510 4.830 4.320 0.000 0.000 0.242 132 A C 1.606 179.210 177.584 0.033 0.000 1.077 132 A CA 0.677 52.737 52.037 0.037 0.000 0.781 132 A CB -0.557 18.458 19.000 0.025 0.000 1.020 132 A HN 2.748 nan 8.150 nan 0.000 0.494 133 G N 0.543 109.360 108.800 0.029 0.000 2.205 133 G HA2 -0.216 3.744 3.960 0.000 0.000 0.261 133 G HA3 -0.216 3.744 3.960 0.000 0.000 0.261 133 G C 0.447 175.367 174.900 0.033 0.000 0.980 133 G CA 0.623 45.738 45.100 0.025 0.000 0.632 133 G HN 1.250 nan 8.290 nan 0.000 0.533 134 T N 2.295 116.877 114.554 0.048 0.000 2.832 134 T HA 0.512 4.862 4.350 0.000 0.000 0.296 134 T C 0.410 175.141 174.700 0.052 0.000 0.968 134 T CA 0.565 62.703 62.100 0.063 0.000 1.107 134 T CB 1.433 70.366 68.868 0.109 0.000 0.916 134 T HN 0.211 nan 8.240 nan 0.000 0.517 135 T N 3.676 118.259 114.554 0.047 0.000 2.780 135 T HA 0.418 4.768 4.350 0.000 0.000 0.294 135 T C 0.236 174.958 174.700 0.038 0.000 0.949 135 T CA -0.558 61.563 62.100 0.035 0.000 1.074 135 T CB 0.036 68.924 68.868 0.033 0.000 0.910 135 T HN 0.709 nan 8.240 nan 0.000 0.501 136 C N 2.502 121.808 119.300 0.011 0.000 3.082 136 C HA 0.880 5.340 4.460 0.000 0.000 0.384 136 C C -0.189 174.783 174.990 -0.029 0.000 1.832 136 C CA -0.624 58.387 59.018 -0.011 0.000 1.605 136 C CB 1.454 29.156 27.740 -0.063 0.000 2.303 136 C HN 0.601 nan 8.230 nan 0.000 0.473 137 V N 0.376 120.243 119.914 -0.079 0.000 2.760 137 V HA 0.642 4.762 4.120 0.000 0.000 0.309 137 V C -0.419 175.531 176.094 -0.239 0.000 1.077 137 V CA -0.076 62.133 62.300 -0.152 0.000 0.910 137 V CB 1.936 33.642 31.823 -0.194 0.000 1.008 137 V HN 0.946 nan 8.190 nan 0.000 0.424 138 T N 2.960 117.373 114.554 -0.235 0.000 2.863 138 T HA 0.800 5.150 4.350 0.000 0.000 0.285 138 T C -0.297 174.212 174.700 -0.317 0.000 1.009 138 T CA -0.014 61.945 62.100 -0.235 0.000 0.989 138 T CB 1.425 70.209 68.868 -0.139 0.000 1.004 138 T HN 1.038 nan 8.240 nan 0.000 0.455 139 T N 0.471 114.820 114.554 -0.341 0.000 2.864 139 T HA 0.955 5.305 4.350 0.000 0.000 0.289 139 T C 0.119 174.650 174.700 -0.281 0.000 1.082 139 T CA -0.290 61.571 62.100 -0.398 0.000 1.009 139 T CB 1.570 70.047 68.868 -0.651 0.000 1.234 139 T HN 1.290 nan 8.240 nan 0.000 0.526 140 G N -0.861 107.708 108.800 -0.386 0.000 2.359 140 G HA2 0.216 4.176 3.960 0.000 0.000 0.314 140 G HA3 0.216 4.176 3.960 0.000 0.000 0.314 140 G C -1.268 173.424 174.900 -0.347 0.000 1.364 140 G CA -0.878 44.037 45.100 -0.309 0.000 0.978 140 G HN 0.755 nan 8.290 nan 0.000 0.615 141 W N 1.400 122.615 121.300 -0.143 0.000 2.987 141 W HA 0.458 5.118 4.660 0.000 0.000 0.441 141 W C 0.977 177.461 176.519 -0.059 0.000 0.853 141 W CA -0.149 57.074 57.345 -0.204 0.000 2.222 141 W CB 0.895 30.055 29.460 -0.501 0.000 1.139 141 W HN 0.830 nan 8.180 nan 0.000 0.819 142 G N 0.590 109.495 108.800 0.176 0.000 2.537 142 G HA2 0.434 4.394 3.960 0.000 0.000 0.273 142 G HA3 0.434 4.394 3.960 0.000 0.000 0.273 142 G C 0.040 175.007 174.900 0.112 0.000 1.189 142 G CA -0.832 44.362 45.100 0.157 0.000 0.881 142 G HN 0.068 nan 8.290 nan 0.000 0.535 143 L N 0.276 121.572 121.223 0.122 0.000 2.693 143 L HA -0.060 4.280 4.340 0.000 0.000 0.292 143 L C 1.972 178.894 176.870 0.086 0.000 1.243 143 L CA 0.535 55.444 54.840 0.115 0.000 0.903 143 L CB 0.005 42.158 42.059 0.156 0.000 1.160 143 L HN 0.796 nan 8.230 nan 0.000 0.496 144 T N -0.326 114.270 114.554 0.071 0.000 3.065 144 T HA 0.191 4.541 4.350 0.000 0.000 0.252 144 T C 0.805 175.540 174.700 0.058 0.000 1.099 144 T CA 0.015 62.145 62.100 0.049 0.000 1.063 144 T CB 0.303 69.190 68.868 0.033 0.000 0.948 144 T HN 0.608 nan 8.240 nan 0.000 0.506 145 R N -0.927 119.620 120.500 0.079 0.000 2.781 145 R HA 0.577 4.917 4.340 0.000 0.000 0.269 145 R C -1.869 174.521 176.300 0.150 0.000 1.025 145 R CA -0.902 55.252 56.100 0.089 0.000 0.914 145 R CB 1.421 31.750 30.300 0.049 0.000 1.236 145 R HN 0.200 nan 8.270 nan 0.000 0.465 146 Y N 0.000 120.317 120.300 0.028 0.000 2.660 146 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 146 Y CA 0.000 58.119 58.100 0.032 0.000 1.940 146 Y CB 0.000 38.478 38.460 0.029 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758