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 1mtn_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 0.000 176.113 176.117 -0.006 0.000 1.063 16 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 16 I CB 0.000 37.964 38.000 -0.061 0.000 1.214 17 V N 6.521 126.436 119.914 0.001 0.000 2.406 17 V HA 0.370 4.489 4.120 -0.001 0.000 0.272 17 V C 0.910 177.006 176.094 0.004 0.000 1.043 17 V CA -0.010 62.298 62.300 0.014 0.000 0.915 17 V CB 1.054 32.893 31.823 0.027 0.000 0.988 17 V HN 0.983 nan 8.190 nan 0.000 0.466 18 N N 3.003 121.707 118.700 0.006 0.000 2.869 18 N HA -0.134 4.606 4.740 -0.001 0.000 0.249 18 N C 0.460 175.967 175.510 -0.004 0.000 1.104 18 N CA 0.718 53.770 53.050 0.003 0.000 0.760 18 N CB -0.403 38.087 38.487 0.005 0.000 1.108 18 N HN 0.876 nan 8.380 nan 0.000 0.555 19 G N 0.348 109.141 108.800 -0.013 0.000 2.537 19 G HA2 0.534 4.494 3.960 -0.001 0.000 0.297 19 G HA3 0.534 4.494 3.960 -0.001 0.000 0.297 19 G C -0.240 174.655 174.900 -0.008 0.000 1.310 19 G CA -0.278 44.809 45.100 -0.021 0.000 1.027 19 G HN 0.390 nan 8.290 nan 0.000 0.505 20 E N -0.918 119.281 120.200 -0.002 0.000 2.288 20 E HA 0.351 4.700 4.350 -0.001 0.000 0.268 20 E C -0.758 175.857 176.600 0.024 0.000 0.885 20 E CA -0.788 55.622 56.400 0.018 0.000 0.767 20 E CB 2.202 31.922 29.700 0.034 0.000 1.220 20 E HN 0.484 nan 8.360 nan 0.000 0.427 21 E N 1.774 121.995 120.200 0.035 0.000 2.414 21 E HA 0.227 4.576 4.350 -0.001 0.000 0.263 21 E C -0.809 175.869 176.600 0.129 0.000 1.000 21 E CA -0.152 56.283 56.400 0.058 0.000 0.914 21 E CB 0.745 30.491 29.700 0.076 0.000 0.948 21 E HN 0.572 nan 8.360 nan 0.000 0.444 22 A N 3.739 126.678 122.820 0.198 0.000 2.264 22 A HA 0.366 4.686 4.320 -0.001 0.000 0.304 22 A C -0.484 177.265 177.584 0.275 0.000 1.100 22 A CA -0.708 51.489 52.037 0.268 0.000 0.839 22 A CB 1.192 20.411 19.000 0.364 0.000 1.121 22 A HN 0.496 nan 8.150 nan 0.000 0.496 23 V N 2.985 122.931 119.914 0.054 0.000 2.470 23 V HA 0.195 4.315 4.120 -0.001 0.000 0.276 23 V C -1.970 173.949 176.094 -0.292 0.000 1.040 23 V CA -1.022 61.195 62.300 -0.138 0.000 1.008 23 V CB 0.560 32.275 31.823 -0.182 0.000 0.990 23 V HN 0.752 nan 8.190 nan 0.000 0.477 24 P HA 0.019 nan 4.420 nan 0.000 0.266 24 P C 1.063 178.128 177.300 -0.392 0.000 1.180 24 P CA 1.292 63.896 63.100 -0.826 0.000 0.765 24 P CB 0.335 31.398 31.700 -1.061 0.000 0.806 25 G N 2.160 110.807 108.800 -0.254 0.000 2.225 25 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.272 25 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.272 25 G C 0.993 175.697 174.900 -0.328 0.000 0.996 25 G CA 0.874 45.840 45.100 -0.224 0.000 0.710 25 G HN 0.626 nan 8.290 nan 0.000 0.522 26 S N -2.116 113.325 115.700 -0.432 0.000 2.527 26 S HA 0.160 4.629 4.470 -0.001 0.000 0.222 26 S C 0.719 174.707 174.600 -1.021 0.000 0.985 26 S CA 0.576 58.355 58.200 -0.701 0.000 0.921 26 S CB -0.125 62.598 63.200 -0.795 0.000 0.772 26 S HN 0.621 nan 8.310 nan 0.000 0.529 27 W N 2.256 123.237 121.300 -0.531 0.000 1.817 27 W HA 0.444 5.103 4.660 -0.001 0.000 0.289 27 W C -2.219 173.626 176.519 -1.124 0.000 0.841 27 W CA -2.271 54.460 57.345 -1.023 0.000 2.216 27 W CB 0.635 29.708 29.460 -0.646 0.000 2.396 27 W HN 0.088 nan 8.180 nan 0.000 0.421 28 P HA -0.233 nan 4.420 nan 0.000 0.220 28 P C 1.068 178.165 177.300 -0.338 0.000 1.144 28 P CA 1.855 64.667 63.100 -0.479 0.000 0.800 28 P CB -0.047 31.446 31.700 -0.345 0.000 0.772 29 W N 0.256 121.554 121.300 -0.004 0.000 2.518 29 W HA 0.154 4.814 4.660 -0.001 0.000 0.273 29 W C 0.923 177.452 176.519 0.017 0.000 1.247 29 W CA -0.298 57.030 57.345 -0.028 0.000 1.288 29 W CB -1.904 27.556 29.460 0.001 0.000 1.107 29 W HN -0.081 nan 8.180 nan 0.000 0.586 30 Q N 2.747 122.587 119.800 0.067 0.000 2.244 30 Q HA 0.251 4.591 4.340 -0.001 0.000 0.278 30 Q C -0.031 176.062 176.000 0.156 0.000 1.093 30 Q CA 0.085 55.959 55.803 0.118 0.000 0.916 30 Q CB 0.714 29.432 28.738 -0.033 0.000 1.159 30 Q HN 0.249 nan 8.270 nan 0.000 0.384 31 V N 0.805 120.838 119.914 0.200 0.000 3.204 31 V HA 0.849 4.969 4.120 -0.001 0.000 0.316 31 V C -0.542 175.731 176.094 0.298 0.000 1.160 31 V CA -0.627 61.803 62.300 0.217 0.000 1.044 31 V CB 1.839 33.743 31.823 0.135 0.000 1.136 31 V HN 0.715 nan 8.190 nan 0.000 0.455 32 S N 0.743 116.551 115.700 0.180 0.000 2.561 32 S HA 0.696 5.166 4.470 -0.001 0.000 0.303 32 S C -0.929 173.642 174.600 -0.048 0.000 1.110 32 S CA -0.733 57.535 58.200 0.113 0.000 1.034 32 S CB 0.669 63.800 63.200 -0.114 0.000 1.010 32 S HN 0.791 nan 8.310 nan 0.000 0.482 33 L N 4.640 125.717 121.223 -0.244 0.000 2.275 33 L HA 0.581 4.921 4.340 -0.001 0.000 0.288 33 L C 0.170 176.747 176.870 -0.488 0.000 1.046 33 L CA -0.570 54.035 54.840 -0.392 0.000 0.805 33 L CB 1.150 42.851 42.059 -0.596 0.000 1.193 33 L HN 0.678 nan 8.230 nan 0.000 0.426 34 Q N 1.100 120.863 119.800 -0.062 0.000 2.528 34 Q HA 0.382 4.721 4.340 -0.001 0.000 0.289 34 Q C -1.315 174.908 176.000 0.371 0.000 1.091 34 Q CA -1.085 54.830 55.803 0.187 0.000 0.797 34 Q CB 2.458 31.252 28.738 0.093 0.000 1.466 34 Q HN 0.673 nan 8.270 nan 0.000 0.436 35 D N -0.321 120.309 120.400 0.384 0.000 2.478 35 D HA 0.117 4.756 4.640 -0.001 0.000 0.269 35 D C 0.618 176.999 176.300 0.136 0.000 1.232 35 D CA -0.442 53.693 54.000 0.225 0.000 1.059 35 D CB 0.699 41.583 40.800 0.139 0.000 1.104 35 D HN 0.271 nan 8.370 nan 0.000 0.566 36 K N -1.114 119.332 120.400 0.077 0.000 2.044 36 K HA -0.146 4.174 4.320 -0.001 0.000 0.210 36 K C 1.897 178.532 176.600 0.059 0.000 1.049 36 K CA 2.079 58.398 56.287 0.052 0.000 0.927 36 K CB -0.754 31.761 32.500 0.024 0.000 0.713 36 K HN 0.749 nan 8.250 nan 0.000 0.443 37 T N -1.935 112.660 114.554 0.069 0.000 3.155 37 T HA 0.025 4.374 4.350 -0.001 0.000 0.264 37 T C 1.089 175.850 174.700 0.101 0.000 1.160 37 T CA 1.105 63.249 62.100 0.074 0.000 1.075 37 T CB -0.240 68.671 68.868 0.072 0.000 0.921 37 T HN 0.439 nan 8.240 nan 0.000 0.533 38 G N 0.662 109.531 108.800 0.114 0.000 2.136 38 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.242 38 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.242 38 G C -0.246 174.743 174.900 0.147 0.000 0.989 38 G CA -0.027 45.130 45.100 0.095 0.000 0.682 38 G HN 0.706 nan 8.290 nan 0.000 0.522 39 F N 2.098 122.089 119.950 0.068 0.000 2.427 39 F HA 0.643 5.170 4.527 -0.001 0.000 0.352 39 F C 0.573 176.486 175.800 0.188 0.000 1.100 39 F CA -1.537 56.525 58.000 0.103 0.000 1.191 39 F CB 0.651 39.702 39.000 0.084 0.000 1.128 39 F HN 0.286 nan 8.300 nan 0.000 0.533 40 H N 6.857 125.685 119.070 -0.403 0.000 2.604 40 H HA 0.277 4.833 4.556 -0.001 0.000 0.306 40 H C -0.169 175.056 175.328 -0.170 0.000 1.075 40 H CA -0.321 55.551 56.048 -0.294 0.000 1.357 40 H CB 0.395 29.900 29.762 -0.428 0.000 1.426 40 H HN 0.580 nan 8.280 nan 0.000 0.470 41 F N 1.159 120.840 119.950 -0.449 0.000 2.784 41 F HA 0.464 4.990 4.527 -0.001 0.000 0.323 41 F C -0.497 175.086 175.800 -0.362 0.000 1.085 41 F CA -0.766 57.102 58.000 -0.220 0.000 1.196 41 F CB -0.104 38.973 39.000 0.128 0.000 1.053 41 F HN 0.430 nan 8.300 nan 0.000 0.578 42 c N 0.488 118.402 118.600 -1.144 0.000 3.307 42 c HA 0.734 5.304 4.570 -0.001 0.000 0.333 42 c C 0.608 174.431 174.090 -0.444 0.000 1.291 42 c CA -0.648 55.312 56.329 -0.614 0.000 1.273 42 c CB 1.153 43.399 42.510 -0.439 0.000 1.580 42 c HN 0.691 nan 8.230 nan 0.000 0.481 43 G N 0.113 108.857 108.800 -0.093 0.000 2.531 43 G HA2 0.791 4.750 3.960 -0.001 0.000 0.313 43 G HA3 0.791 4.750 3.960 -0.001 0.000 0.313 43 G C -0.227 174.676 174.900 0.005 0.000 1.238 43 G CA 0.261 45.407 45.100 0.076 0.000 0.994 43 G HN 1.412 nan 8.290 nan 0.000 0.493 44 G N -1.784 107.055 108.800 0.065 0.000 2.608 44 G HA2 0.536 4.496 3.960 -0.001 0.000 0.291 44 G HA3 0.536 4.496 3.960 -0.001 0.000 0.291 44 G C -1.406 173.560 174.900 0.110 0.000 1.425 44 G CA -0.255 44.879 45.100 0.057 0.000 0.787 44 G HN 0.798 nan 8.290 nan 0.000 0.484 45 S N -0.822 114.947 115.700 0.115 0.000 2.536 45 S HA 0.608 5.077 4.470 -0.001 0.000 0.287 45 S C -0.505 174.197 174.600 0.171 0.000 1.101 45 S CA -0.499 57.801 58.200 0.166 0.000 0.950 45 S CB 1.542 64.806 63.200 0.106 0.000 1.056 45 S HN 0.528 nan 8.310 nan 0.000 0.481 46 L N 3.633 124.988 121.223 0.221 0.000 2.305 46 L HA 0.437 4.777 4.340 -0.001 0.000 0.281 46 L C 0.772 177.769 176.870 0.211 0.000 1.085 46 L CA -0.121 54.852 54.840 0.221 0.000 0.813 46 L CB 0.798 42.961 42.059 0.174 0.000 1.157 46 L HN 0.780 nan 8.230 nan 0.000 0.436 47 I N 0.027 120.741 120.570 0.239 0.000 4.139 47 I HA 0.341 4.511 4.170 -0.001 0.000 0.335 47 I C 0.005 176.270 176.117 0.248 0.000 1.327 47 I CA -0.265 61.145 61.300 0.183 0.000 1.112 47 I CB 0.354 38.416 38.000 0.103 0.000 1.058 47 I HN 0.721 nan 8.210 nan 0.000 0.396 48 N N -0.265 118.669 118.700 0.391 0.000 3.717 48 N HA 0.018 4.758 4.740 -0.001 0.000 0.239 48 N C -0.441 175.327 175.510 0.431 0.000 1.388 48 N CA -0.457 52.836 53.050 0.405 0.000 0.828 48 N CB 0.388 39.008 38.487 0.221 0.000 1.468 48 N HN -0.057 nan 8.380 nan 0.000 0.445 49 E N -0.703 119.464 120.200 -0.054 0.000 2.472 49 E HA 0.103 4.453 4.350 -0.001 0.000 0.200 49 E C 0.080 176.702 176.600 0.036 0.000 1.046 49 E CA 0.796 57.077 56.400 -0.199 0.000 0.871 49 E CB -0.323 29.017 29.700 -0.601 0.000 0.806 49 E HN 0.494 nan 8.360 nan 0.000 0.533 50 N N -1.043 117.731 118.700 0.123 0.000 2.143 50 N HA 0.078 4.817 4.740 -0.001 0.000 0.222 50 N C -0.877 174.473 175.510 -0.267 0.000 1.264 50 N CA 0.055 53.083 53.050 -0.036 0.000 0.897 50 N CB 0.576 39.044 38.487 -0.032 0.000 1.092 50 N HN 0.090 nan 8.380 nan 0.000 0.516 51 W N 0.836 122.189 121.300 0.089 0.000 2.883 51 W HA 0.551 5.211 4.660 -0.000 0.000 0.335 51 W C -0.682 175.895 176.519 0.097 0.000 1.083 51 W CA -0.556 56.836 57.345 0.077 0.000 1.233 51 W CB 1.470 30.950 29.460 0.035 0.000 1.412 51 W HN -0.418 nan 8.180 nan 0.000 0.490 52 V N 3.709 123.806 119.914 0.305 0.000 2.487 52 V HA 0.434 4.554 4.120 -0.001 0.000 0.298 52 V C -0.780 175.438 176.094 0.208 0.000 1.028 52 V CA -1.111 61.316 62.300 0.213 0.000 0.860 52 V CB 1.777 33.682 31.823 0.136 0.000 0.991 52 V HN 0.315 nan 8.190 nan 0.000 0.427 53 V N 5.281 125.284 119.914 0.150 0.000 2.383 53 V HA 0.688 4.808 4.120 -0.001 0.000 0.275 53 V C 0.242 176.370 176.094 0.057 0.000 1.036 53 V CA 0.546 62.903 62.300 0.096 0.000 0.889 53 V CB 1.716 33.571 31.823 0.054 0.000 0.985 53 V HN 1.070 nan 8.190 nan 0.000 0.459 54 T N 4.659 119.236 114.554 0.037 0.000 2.696 54 T HA 0.757 5.107 4.350 -0.001 0.000 0.291 54 T C -0.412 174.262 174.700 -0.043 0.000 1.095 54 T CA 0.131 62.227 62.100 -0.007 0.000 1.026 54 T CB 1.704 70.561 68.868 -0.018 0.000 1.390 54 T HN 0.953 nan 8.240 nan 0.000 0.513 55 A N 0.594 123.352 122.820 -0.103 0.000 2.371 55 A HA 0.682 5.002 4.320 -0.001 0.000 0.257 55 A C 1.538 178.978 177.584 -0.240 0.000 1.089 55 A CA 0.323 52.262 52.037 -0.164 0.000 0.794 55 A CB -0.042 18.819 19.000 -0.233 0.000 1.029 55 A HN 1.194 nan 8.150 nan 0.000 0.488 56 A N 1.049 123.700 122.820 -0.282 0.000 1.898 56 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 56 A C 1.708 179.057 177.584 -0.392 0.000 1.181 56 A CA 1.620 53.406 52.037 -0.419 0.000 0.620 56 A CB -0.917 17.539 19.000 -0.906 0.000 0.819 56 A HN 1.074 nan 8.150 nan 0.000 0.442 57 H N -1.707 117.158 119.070 -0.340 0.000 2.563 57 H HA 0.025 4.581 4.556 -0.001 0.000 0.272 57 H C 1.567 176.898 175.328 0.005 0.000 1.005 57 H CA 0.982 56.967 56.048 -0.104 0.000 1.171 57 H CB -1.003 28.774 29.762 0.025 0.000 1.351 57 H HN 0.397 nan 8.280 nan 0.000 0.602 58 c N 0.750 119.115 118.600 -0.392 0.000 2.448 58 c HA 0.160 4.730 4.570 -0.001 0.000 0.280 58 c C 2.004 176.126 174.090 0.054 0.000 1.398 58 c CA 0.968 57.227 56.329 -0.117 0.000 1.774 58 c CB -1.032 41.434 42.510 -0.074 0.000 1.888 58 c HN 0.921 nan 8.230 nan 0.000 0.519 59 G N 0.943 109.743 108.800 0.000 0.000 2.246 59 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.273 59 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.273 59 G C 0.037 174.950 174.900 0.022 0.000 1.055 59 G CA 0.289 45.392 45.100 0.006 0.000 0.851 59 G HN 0.420 nan 8.290 nan 0.000 0.500 60 V N 0.447 120.411 119.914 0.084 0.000 2.999 60 V HA 0.580 4.699 4.120 -0.001 0.000 0.307 60 V C 1.090 177.216 176.094 0.054 0.000 1.084 60 V CA 0.926 63.302 62.300 0.127 0.000 1.155 60 V CB 1.282 33.189 31.823 0.141 0.000 0.975 60 V HN 1.241 nan 8.190 nan 0.000 0.490 61 T N -0.713 113.873 114.554 0.054 0.000 2.900 61 T HA 0.227 4.577 4.350 -0.001 0.000 0.303 61 T C 0.691 175.402 174.700 0.019 0.000 1.142 61 T CA 0.163 62.271 62.100 0.014 0.000 1.007 61 T CB 1.613 70.473 68.868 -0.014 0.000 1.156 61 T HN 0.625 nan 8.240 nan 0.000 0.490 62 T N 1.320 115.871 114.554 -0.006 0.000 2.896 62 T HA -0.121 4.228 4.350 -0.001 0.000 0.270 62 T C 1.496 176.196 174.700 -0.000 0.000 1.104 62 T CA 2.252 64.345 62.100 -0.013 0.000 1.115 62 T CB -0.824 68.025 68.868 -0.031 0.000 0.843 62 T HN 0.848 nan 8.240 nan 0.000 0.523 63 S N -0.403 115.301 115.700 0.006 0.000 2.557 63 S HA 0.227 4.697 4.470 -0.001 0.000 0.223 63 S C 0.152 174.774 174.600 0.037 0.000 0.969 63 S CA -0.717 57.489 58.200 0.011 0.000 0.927 63 S CB 0.350 63.548 63.200 -0.004 0.000 0.806 63 S HN 0.364 nan 8.310 nan 0.000 0.489 64 D N 1.471 121.911 120.400 0.067 0.000 2.466 64 D HA 0.579 5.219 4.640 -0.001 0.000 0.262 64 D C -0.312 176.046 176.300 0.098 0.000 1.177 64 D CA -0.350 53.728 54.000 0.131 0.000 1.035 64 D CB 1.582 42.531 40.800 0.248 0.000 1.105 64 D HN 0.034 nan 8.370 nan 0.000 0.551 65 V N 0.383 120.361 119.914 0.107 0.000 2.735 65 V HA 0.324 4.444 4.120 -0.001 0.000 0.310 65 V C 0.007 176.121 176.094 0.034 0.000 1.061 65 V CA -0.940 61.395 62.300 0.058 0.000 0.913 65 V CB 2.180 34.032 31.823 0.048 0.000 1.005 65 V HN 0.220 nan 8.190 nan 0.000 0.428 66 V N 3.816 123.745 119.914 0.026 0.000 2.481 66 V HA 0.513 4.632 4.120 -0.001 0.000 0.286 66 V C -0.299 175.810 176.094 0.025 0.000 1.042 66 V CA -0.341 61.972 62.300 0.022 0.000 0.928 66 V CB 1.809 33.654 31.823 0.036 0.000 0.986 66 V HN 0.622 nan 8.190 nan 0.000 0.462 67 V N 4.430 124.357 119.914 0.021 0.000 2.482 67 V HA 0.753 4.873 4.120 -0.001 0.000 0.295 67 V C 0.156 176.280 176.094 0.051 0.000 1.026 67 V CA -0.440 61.872 62.300 0.019 0.000 0.856 67 V CB 1.586 33.394 31.823 -0.024 0.000 1.001 67 V HN 0.990 nan 8.190 nan 0.000 0.424 68 A N 3.205 126.062 122.820 0.062 0.000 2.320 68 A HA 0.894 5.213 4.320 -0.001 0.000 0.334 68 A C 1.088 178.714 177.584 0.069 0.000 1.147 68 A CA 0.257 52.341 52.037 0.079 0.000 0.820 68 A CB 1.425 20.473 19.000 0.082 0.000 1.218 68 A HN 1.948 nan 8.150 nan 0.000 0.482 69 G N 0.374 109.220 108.800 0.076 0.000 2.259 69 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.217 69 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.217 69 G C 0.341 175.306 174.900 0.108 0.000 1.001 69 G CA 0.411 45.551 45.100 0.066 0.000 0.627 69 G HN 0.878 nan 8.290 nan 0.000 0.501 70 E N -1.276 119.014 120.200 0.150 0.000 2.435 70 E HA 0.656 5.006 4.350 -0.001 0.000 0.254 70 E C 0.663 177.513 176.600 0.418 0.000 1.289 70 E CA 0.317 56.843 56.400 0.209 0.000 0.983 70 E CB 0.279 30.034 29.700 0.093 0.000 1.010 70 E HN 0.588 nan 8.360 nan 0.000 0.509 71 F N -1.190 118.899 119.950 0.231 0.000 2.114 71 F HA 0.112 4.638 4.527 -0.001 0.000 0.395 71 F C -1.081 174.894 175.800 0.291 0.000 0.875 71 F CA -0.276 57.891 58.000 0.279 0.000 0.973 71 F CB 0.767 39.832 39.000 0.109 0.000 1.227 71 F HN 0.356 nan 8.300 nan 0.000 0.558 72 D N 2.043 122.547 120.400 0.173 0.000 2.453 72 D HA 0.226 4.866 4.640 -0.001 0.000 0.238 72 D C 0.365 176.630 176.300 -0.057 0.000 1.088 72 D CA -0.066 53.936 54.000 0.003 0.000 0.854 72 D CB 1.771 42.653 40.800 0.137 0.000 1.076 72 D HN 0.387 nan 8.370 nan 0.000 0.533 73 Q N 1.880 121.557 119.800 -0.205 0.000 2.291 73 Q HA 0.012 4.352 4.340 -0.001 0.000 0.205 73 Q C 0.993 176.887 176.000 -0.176 0.000 0.970 73 Q CA 0.523 56.142 55.803 -0.307 0.000 0.876 73 Q CB 0.428 28.830 28.738 -0.560 0.000 0.935 73 Q HN 0.444 nan 8.270 nan 0.000 0.455 74 G N 0.558 109.289 108.800 -0.114 0.000 3.964 74 G HA2 0.265 4.225 3.960 -0.001 0.000 0.289 74 G HA3 0.265 4.225 3.960 -0.001 0.000 0.289 74 G C -0.699 174.183 174.900 -0.030 0.000 1.176 74 G CA -0.110 44.949 45.100 -0.068 0.000 1.553 74 G HN -0.099 nan 8.290 nan 0.000 0.588 75 S N 0.112 115.795 115.700 -0.028 0.000 2.746 75 S HA 0.287 4.757 4.470 -0.001 0.000 0.273 75 S C 1.496 176.091 174.600 -0.008 0.000 1.172 75 S CA -0.400 57.797 58.200 -0.004 0.000 1.116 75 S CB 1.142 64.353 63.200 0.018 0.000 1.057 75 S HN 0.576 nan 8.310 nan 0.000 0.483 76 S N 2.369 118.066 115.700 -0.005 0.000 2.465 76 S HA -0.160 4.309 4.470 -0.001 0.000 0.263 76 S C 0.845 175.443 174.600 -0.004 0.000 1.135 76 S CA 1.399 59.596 58.200 -0.005 0.000 1.118 76 S CB -0.183 63.017 63.200 -0.001 0.000 0.994 76 S HN 0.621 nan 8.310 nan 0.000 0.455 77 S N -0.451 115.249 115.700 0.000 0.000 2.570 77 S HA 0.458 4.927 4.470 -0.001 0.000 0.286 77 S C -0.931 173.674 174.600 0.008 0.000 1.143 77 S CA -0.762 57.439 58.200 0.002 0.000 0.921 77 S CB 1.693 64.894 63.200 0.002 0.000 1.108 77 S HN 0.451 nan 8.310 nan 0.000 0.456 78 E N 1.520 121.727 120.200 0.011 0.000 2.678 78 E HA 0.462 4.812 4.350 -0.001 0.000 0.204 78 E C -0.762 175.848 176.600 0.016 0.000 0.743 78 E CA -0.763 55.648 56.400 0.019 0.000 1.082 78 E CB 0.925 30.645 29.700 0.033 0.000 1.721 78 E HN 0.360 nan 8.360 nan 0.000 0.390 79 K N 2.152 122.565 120.400 0.020 0.000 2.901 79 K HA 0.279 4.599 4.320 -0.001 0.000 0.199 79 K C -0.659 175.955 176.600 0.024 0.000 1.140 79 K CA -0.031 56.267 56.287 0.018 0.000 1.030 79 K CB -0.179 32.328 32.500 0.012 0.000 1.437 79 K HN 0.335 nan 8.250 nan 0.000 0.552 80 I N -1.935 118.650 120.570 0.025 0.000 3.023 80 I HA 0.431 4.600 4.170 -0.001 0.000 0.312 80 I C -1.037 175.098 176.117 0.030 0.000 1.056 80 I CA -1.137 60.181 61.300 0.030 0.000 1.033 80 I CB 1.940 39.955 38.000 0.025 0.000 1.233 80 I HN 0.162 nan 8.210 nan 0.000 0.462 81 Q N 2.134 121.957 119.800 0.038 0.000 2.322 81 Q HA 0.485 4.824 4.340 -0.001 0.000 0.265 81 Q C -1.394 174.627 176.000 0.035 0.000 0.985 81 Q CA -0.841 54.987 55.803 0.041 0.000 0.849 81 Q CB 2.254 31.028 28.738 0.060 0.000 1.274 81 Q HN 0.457 nan 8.270 nan 0.000 0.449 82 K N 2.982 123.398 120.400 0.027 0.000 2.292 82 K HA 0.344 4.663 4.320 -0.001 0.000 0.270 82 K C -1.027 175.587 176.600 0.025 0.000 1.062 82 K CA -0.314 55.986 56.287 0.022 0.000 0.916 82 K CB 0.528 33.037 32.500 0.015 0.000 1.166 82 K HN 0.343 nan 8.250 nan 0.000 0.458 83 L N 1.388 122.628 121.223 0.028 0.000 2.352 83 L HA 0.512 4.851 4.340 -0.001 0.000 0.269 83 L C 0.100 176.979 176.870 0.014 0.000 1.034 83 L CA -0.764 54.090 54.840 0.023 0.000 0.806 83 L CB 0.630 42.708 42.059 0.031 0.000 1.244 83 L HN 0.255 nan 8.230 nan 0.000 0.447 84 K N 1.130 121.532 120.400 0.003 0.000 2.110 84 K HA 0.575 4.895 4.320 -0.001 0.000 0.263 84 K C -0.927 175.662 176.600 -0.018 0.000 0.975 84 K CA -0.674 55.611 56.287 -0.003 0.000 0.895 84 K CB 1.681 34.178 32.500 -0.005 0.000 1.060 84 K HN 0.411 nan 8.250 nan 0.000 0.448 85 I N 2.811 123.372 120.570 -0.015 0.000 2.363 85 I HA -0.015 4.155 4.170 -0.001 0.000 0.292 85 I C 1.136 177.224 176.117 -0.049 0.000 1.075 85 I CA 0.222 61.504 61.300 -0.031 0.000 1.333 85 I CB 1.332 39.326 38.000 -0.010 0.000 1.415 85 I HN 0.794 nan 8.210 nan 0.000 0.502 86 A N 6.576 129.349 122.820 -0.078 0.000 1.832 86 A HA 0.035 4.355 4.320 -0.001 0.000 0.214 86 A C 1.025 178.558 177.584 -0.085 0.000 1.204 86 A CA 1.232 53.219 52.037 -0.083 0.000 0.606 86 A CB 0.090 19.020 19.000 -0.118 0.000 0.849 86 A HN 0.651 nan 8.150 nan 0.000 0.445 87 K N -1.506 118.832 120.400 -0.102 0.000 2.546 87 K HA 0.534 4.854 4.320 -0.001 0.000 0.264 87 K C -1.990 174.530 176.600 -0.135 0.000 0.937 87 K CA -0.559 55.636 56.287 -0.153 0.000 0.833 87 K CB 2.331 34.704 32.500 -0.211 0.000 1.378 87 K HN 0.059 nan 8.250 nan 0.000 0.432 88 V N 3.521 123.300 119.914 -0.225 0.000 2.547 88 V HA 0.550 4.669 4.120 -0.001 0.000 0.299 88 V C -1.049 174.882 176.094 -0.272 0.000 1.040 88 V CA -0.543 61.701 62.300 -0.093 0.000 0.913 88 V CB 1.086 32.887 31.823 -0.036 0.000 0.992 88 V HN 0.557 nan 8.190 nan 0.000 0.449 89 F N 2.819 122.827 119.950 0.098 0.000 2.646 89 F HA 0.511 5.038 4.527 -0.001 0.000 0.364 89 F C 0.287 176.134 175.800 0.079 0.000 1.137 89 F CA -1.024 57.038 58.000 0.104 0.000 1.085 89 F CB 1.070 40.161 39.000 0.153 0.000 1.331 89 F HN 0.300 nan 8.300 nan 0.000 0.472 90 K N 1.769 122.283 120.400 0.190 0.000 2.295 90 K HA 0.108 4.427 4.320 -0.001 0.000 0.270 90 K C 0.445 177.144 176.600 0.166 0.000 1.011 90 K CA -0.527 55.842 56.287 0.137 0.000 0.953 90 K CB 0.502 33.065 32.500 0.105 0.000 0.956 90 K HN 0.486 nan 8.250 nan 0.000 0.477 91 N N 1.251 120.035 118.700 0.139 0.000 2.497 91 N HA -0.052 4.687 4.740 -0.001 0.000 0.271 91 N C 0.201 175.807 175.510 0.159 0.000 1.142 91 N CA 0.100 53.234 53.050 0.140 0.000 0.965 91 N CB 1.073 39.626 38.487 0.111 0.000 1.077 91 N HN 0.612 nan 8.380 nan 0.000 0.462 92 S N 4.049 119.828 115.700 0.131 0.000 2.402 92 S HA -0.169 4.301 4.470 -0.001 0.000 0.233 92 S C 1.054 175.719 174.600 0.109 0.000 1.030 92 S CA 1.103 59.371 58.200 0.113 0.000 1.003 92 S CB -0.154 63.099 63.200 0.087 0.000 0.813 92 S HN 0.731 nan 8.310 nan 0.000 0.477 93 K N 0.625 121.092 120.400 0.112 0.000 2.476 93 K HA 0.126 4.446 4.320 -0.001 0.000 0.196 93 K C -0.242 176.428 176.600 0.117 0.000 1.025 93 K CA -0.268 56.073 56.287 0.089 0.000 1.138 93 K CB -0.133 32.409 32.500 0.070 0.000 0.860 93 K HN 0.533 nan 8.250 nan 0.000 0.515 94 Y N 2.640 122.965 120.300 0.042 0.000 2.496 94 Y HA 0.033 4.582 4.550 -0.001 0.000 0.334 94 Y C -0.041 175.881 175.900 0.038 0.000 1.080 94 Y CA -0.851 57.277 58.100 0.046 0.000 1.355 94 Y CB 0.261 38.758 38.460 0.062 0.000 1.193 94 Y HN -0.033 nan 8.280 nan 0.000 0.523 95 N N 4.310 122.657 118.700 -0.590 0.000 2.500 95 N HA 0.027 4.767 4.740 -0.001 0.000 0.236 95 N C 0.420 175.450 175.510 -0.801 0.000 1.022 95 N CA 0.352 53.069 53.050 -0.556 0.000 0.935 95 N CB 1.035 39.383 38.487 -0.232 0.000 1.147 95 N HN 0.883 nan 8.380 nan 0.000 0.512 96 S N 3.399 118.650 115.700 -0.748 0.000 2.420 96 S HA -0.165 4.305 4.470 -0.001 0.000 0.237 96 S C 1.800 176.284 174.600 -0.193 0.000 1.023 96 S CA 0.970 58.923 58.200 -0.411 0.000 0.991 96 S CB -0.028 63.064 63.200 -0.180 0.000 0.792 96 S HN 0.582 nan 8.310 nan 0.000 0.488 97 L N 1.202 122.318 121.223 -0.178 0.000 2.221 97 L HA 0.070 4.409 4.340 -0.001 0.000 0.202 97 L C 2.760 179.581 176.870 -0.083 0.000 1.074 97 L CA 1.242 56.022 54.840 -0.099 0.000 0.795 97 L CB -0.936 41.076 42.059 -0.077 0.000 0.960 97 L HN 0.407 nan 8.230 nan 0.000 0.458 98 T N -3.153 111.341 114.554 -0.100 0.000 3.067 98 T HA 0.137 4.486 4.350 -0.001 0.000 0.257 98 T C 1.150 175.823 174.700 -0.044 0.000 1.105 98 T CA 0.021 62.083 62.100 -0.063 0.000 1.104 98 T CB 0.310 69.145 68.868 -0.054 0.000 0.925 98 T HN 0.122 nan 8.240 nan 0.000 0.498 99 I N -0.788 119.741 120.570 -0.067 0.000 5.512 99 I HA -0.188 3.981 4.170 -0.001 0.000 0.158 99 I C 0.091 176.290 176.117 0.137 0.000 1.814 99 I CA -0.195 61.137 61.300 0.054 0.000 2.036 99 I CB -3.230 34.800 38.000 0.050 0.000 3.352 99 I HN 0.370 nan 8.210 nan 0.000 0.169 100 N N 3.289 122.013 118.700 0.041 0.000 2.508 100 N HA 0.224 4.963 4.740 -0.001 0.000 0.264 100 N C 0.600 176.227 175.510 0.195 0.000 1.216 100 N CA 0.628 53.729 53.050 0.084 0.000 0.943 100 N CB 0.294 38.798 38.487 0.028 0.000 1.113 100 N HN 0.260 nan 8.380 nan 0.000 0.447 101 N N 0.748 119.557 118.700 0.182 0.000 2.696 101 N HA -0.227 4.512 4.740 -0.001 0.000 0.256 101 N C -1.371 174.324 175.510 0.309 0.000 1.031 101 N CA 0.399 53.569 53.050 0.199 0.000 0.730 101 N CB -1.009 37.575 38.487 0.162 0.000 0.894 101 N HN 0.613 nan 8.380 nan 0.000 0.544 102 D N 1.215 121.753 120.400 0.229 0.000 2.517 102 D HA 0.490 5.130 4.640 -0.001 0.000 0.220 102 D C -0.006 176.266 176.300 -0.046 0.000 1.158 102 D CA -0.065 53.951 54.000 0.027 0.000 0.992 102 D CB -0.126 40.765 40.800 0.151 0.000 1.058 102 D HN 0.541 nan 8.370 nan 0.000 0.516 103 I N 0.857 121.378 120.570 -0.083 0.000 2.827 103 I HA 0.424 4.593 4.170 -0.001 0.000 0.298 103 I C -1.350 174.752 176.117 -0.024 0.000 1.235 103 I CA -0.194 61.084 61.300 -0.036 0.000 1.021 103 I CB 2.279 40.283 38.000 0.007 0.000 1.259 103 I HN -0.000 nan 8.210 nan 0.000 0.427 104 T N 6.397 120.957 114.554 0.011 0.000 2.889 104 T HA 0.544 4.893 4.350 -0.001 0.000 0.315 104 T C -1.246 173.534 174.700 0.133 0.000 1.291 104 T CA -0.566 61.579 62.100 0.076 0.000 1.028 104 T CB 1.792 70.685 68.868 0.042 0.000 1.235 104 T HN 0.379 nan 8.240 nan 0.000 0.491 105 L N 2.278 123.648 121.223 0.245 0.000 2.346 105 L HA 0.650 4.990 4.340 -0.001 0.000 0.276 105 L C -0.935 176.198 176.870 0.438 0.000 1.006 105 L CA -0.997 54.047 54.840 0.340 0.000 0.817 105 L CB 1.586 43.856 42.059 0.352 0.000 1.272 105 L HN 0.362 nan 8.230 nan 0.000 0.421 106 L N 3.094 124.512 121.223 0.324 0.000 2.313 106 L HA 0.499 4.839 4.340 -0.001 0.000 0.283 106 L C -0.335 176.496 176.870 -0.064 0.000 1.013 106 L CA -0.642 54.299 54.840 0.169 0.000 0.816 106 L CB 1.941 44.056 42.059 0.094 0.000 1.236 106 L HN 0.508 nan 8.230 nan 0.000 0.419 107 K N 4.150 124.390 120.400 -0.266 0.000 2.213 107 K HA 0.526 4.845 4.320 -0.001 0.000 0.270 107 K C -0.845 175.492 176.600 -0.438 0.000 1.002 107 K CA -0.509 55.270 56.287 -0.847 0.000 0.868 107 K CB 1.063 32.994 32.500 -0.948 0.000 1.093 107 K HN 0.518 nan 8.250 nan 0.000 0.454 108 L N 3.499 124.460 121.223 -0.437 0.000 2.397 108 L HA 0.075 4.414 4.340 -0.001 0.000 0.271 108 L C 1.393 178.166 176.870 -0.162 0.000 1.148 108 L CA -0.184 54.531 54.840 -0.208 0.000 0.825 108 L CB 1.449 43.434 42.059 -0.123 0.000 1.117 108 L HN 0.903 nan 8.230 nan 0.000 0.456 109 S N 1.085 116.728 115.700 -0.095 0.000 2.371 109 S HA -0.057 4.412 4.470 -0.001 0.000 0.224 109 S C 0.764 175.335 174.600 -0.049 0.000 1.029 109 S CA 1.217 59.378 58.200 -0.065 0.000 0.978 109 S CB 0.080 63.255 63.200 -0.042 0.000 0.833 109 S HN 0.838 nan 8.310 nan 0.000 0.466 110 T N 0.319 114.851 114.554 -0.037 0.000 2.812 110 T HA 0.815 5.164 4.350 -0.001 0.000 0.282 110 T C -0.370 174.321 174.700 -0.016 0.000 0.990 110 T CA -0.541 61.546 62.100 -0.021 0.000 0.960 110 T CB 1.591 70.456 68.868 -0.006 0.000 0.948 110 T HN 0.315 nan 8.240 nan 0.000 0.438 111 A N 2.746 125.554 122.820 -0.020 0.000 2.466 111 A HA 0.671 4.991 4.320 -0.001 0.000 0.238 111 A C 0.892 178.490 177.584 0.022 0.000 1.074 111 A CA -0.327 51.699 52.037 -0.018 0.000 0.774 111 A CB -0.463 18.506 19.000 -0.052 0.000 1.015 111 A HN 1.507 nan 8.150 nan 0.000 0.498 112 A N 1.417 124.281 122.820 0.074 0.000 2.363 112 A HA 0.519 4.838 4.320 -0.001 0.000 0.270 112 A C 0.548 178.221 177.584 0.150 0.000 1.121 112 A CA -0.194 51.965 52.037 0.202 0.000 0.800 112 A CB -0.013 19.295 19.000 0.513 0.000 1.052 112 A HN 0.881 nan 8.150 nan 0.000 0.493 113 S N 2.942 118.748 115.700 0.178 0.000 2.416 113 S HA 0.350 4.820 4.470 -0.001 0.000 0.302 113 S C -0.234 174.561 174.600 0.324 0.000 1.120 113 S CA -0.234 58.053 58.200 0.146 0.000 1.067 113 S CB -0.605 62.654 63.200 0.098 0.000 1.057 113 S HN 0.410 nan 8.310 nan 0.000 0.518 114 F N 2.883 122.858 119.950 0.042 0.000 2.563 114 F HA 0.262 4.788 4.527 -0.001 0.000 0.363 114 F C 1.450 177.269 175.800 0.032 0.000 1.123 114 F CA -0.772 57.256 58.000 0.046 0.000 1.307 114 F CB 0.178 39.213 39.000 0.059 0.000 1.115 114 F HN 0.605 nan 8.300 nan 0.000 0.592 115 S N 1.962 117.779 115.700 0.195 0.000 4.199 115 S HA 0.266 4.736 4.470 -0.001 0.000 0.257 115 S C 0.557 175.180 174.600 0.038 0.000 1.079 115 S CA -0.078 58.178 58.200 0.094 0.000 1.498 115 S CB 1.100 64.336 63.200 0.060 0.000 1.260 115 S HN 0.562 nan 8.310 nan 0.000 0.749 116 Q N 0.071 119.871 119.800 -0.000 0.000 2.378 116 Q HA 0.201 4.541 4.340 -0.001 0.000 0.216 116 Q C 1.107 177.061 176.000 -0.076 0.000 0.892 116 Q CA 1.111 56.894 55.803 -0.033 0.000 0.931 116 Q CB 0.133 28.852 28.738 -0.032 0.000 1.086 116 Q HN 0.852 nan 8.270 nan 0.000 0.528 117 T N -2.950 111.563 114.554 -0.069 0.000 3.044 117 T HA 0.340 4.689 4.350 -0.001 0.000 0.260 117 T C 0.018 174.651 174.700 -0.112 0.000 1.019 117 T CA -0.253 61.790 62.100 -0.096 0.000 0.921 117 T CB 0.877 69.708 68.868 -0.062 0.000 1.053 117 T HN -0.029 nan 8.240 nan 0.000 0.533 118 V N 2.134 121.979 119.914 -0.115 0.000 2.445 118 V HA 0.615 4.734 4.120 -0.001 0.000 0.283 118 V C -0.706 175.119 176.094 -0.448 0.000 1.014 118 V CA -0.581 61.594 62.300 -0.208 0.000 0.852 118 V CB 1.301 33.081 31.823 -0.071 0.000 1.021 118 V HN 0.478 nan 8.190 nan 0.000 0.435 119 S N 2.397 117.762 115.700 -0.560 0.000 2.732 119 S HA 0.955 5.425 4.470 -0.001 0.000 0.293 119 S C -0.213 174.080 174.600 -0.513 0.000 1.159 119 S CA -0.501 57.333 58.200 -0.610 0.000 0.847 119 S CB 2.128 65.280 63.200 -0.080 0.000 1.169 119 S HN 0.976 nan 8.310 nan 0.000 0.501 120 A N 0.437 123.187 122.820 -0.116 0.000 2.330 120 A HA 0.847 5.166 4.320 -0.001 0.000 0.329 120 A C -0.507 177.186 177.584 0.182 0.000 1.135 120 A CA -0.770 51.356 52.037 0.148 0.000 0.817 120 A CB 1.108 20.307 19.000 0.331 0.000 1.269 120 A HN 0.698 nan 8.150 nan 0.000 0.469 121 V N 0.684 120.601 119.914 0.006 0.000 2.837 121 V HA 0.407 4.526 4.120 -0.001 0.000 0.310 121 V C 0.163 176.125 176.094 -0.221 0.000 1.059 121 V CA -0.629 61.436 62.300 -0.392 0.000 1.004 121 V CB 1.212 32.508 31.823 -0.879 0.000 1.045 121 V HN 1.029 nan 8.190 nan 0.000 0.465 122 C N 5.527 124.673 119.300 -0.256 0.000 2.601 122 C HA 0.414 4.874 4.460 -0.001 0.000 0.409 122 C C 0.255 175.173 174.990 -0.121 0.000 1.293 122 C CA -0.622 58.321 59.018 -0.126 0.000 2.101 122 C CB -0.352 27.336 27.740 -0.087 0.000 2.639 122 C HN 0.731 nan 8.230 nan 0.000 0.592 123 L N 5.404 126.587 121.223 -0.067 0.000 2.289 123 L HA 0.390 4.729 4.340 -0.001 0.000 0.285 123 L C -1.445 175.414 176.870 -0.018 0.000 1.049 123 L CA -1.106 53.699 54.840 -0.058 0.000 0.804 123 L CB 0.993 43.020 42.059 -0.053 0.000 1.195 123 L HN 0.611 nan 8.230 nan 0.000 0.428 124 P HA 0.116 nan 4.420 nan 0.000 0.273 124 P C -0.689 176.645 177.300 0.058 0.000 1.250 124 P CA -0.456 62.699 63.100 0.091 0.000 0.793 124 P CB 0.929 32.721 31.700 0.153 0.000 1.011 125 S N -1.128 114.615 115.700 0.071 0.000 2.617 125 S HA 0.484 4.954 4.470 -0.001 0.000 0.283 125 S C 1.377 175.999 174.600 0.037 0.000 1.189 125 S CA -0.095 58.123 58.200 0.029 0.000 1.036 125 S CB 0.740 63.944 63.200 0.007 0.000 1.014 125 S HN 0.522 nan 8.310 nan 0.000 0.522 126 A N 2.789 125.618 122.820 0.016 0.000 1.986 126 A HA -0.075 4.245 4.320 -0.001 0.000 0.220 126 A C 1.875 179.471 177.584 0.020 0.000 1.171 126 A CA 2.200 54.247 52.037 0.017 0.000 0.640 126 A CB -0.946 18.056 19.000 0.003 0.000 0.811 126 A HN 1.143 nan 8.150 nan 0.000 0.451 127 S N -0.332 115.372 115.700 0.005 0.000 2.597 127 S HA 0.153 4.623 4.470 -0.001 0.000 0.224 127 S C -0.272 174.311 174.600 -0.028 0.000 0.955 127 S CA -0.498 57.697 58.200 -0.008 0.000 0.933 127 S CB -0.170 63.018 63.200 -0.020 0.000 0.788 127 S HN 0.408 nan 8.310 nan 0.000 0.488 128 D N 3.063 123.457 120.400 -0.009 0.000 2.414 128 D HA 0.284 4.924 4.640 -0.001 0.000 0.242 128 D C -0.635 175.563 176.300 -0.170 0.000 1.129 128 D CA 0.470 54.403 54.000 -0.112 0.000 0.885 128 D CB 0.897 41.666 40.800 -0.053 0.000 1.198 128 D HN 0.300 nan 8.370 nan 0.000 0.437 129 D N 1.114 121.286 120.400 -0.380 0.000 2.425 129 D HA 0.250 4.889 4.640 -0.001 0.000 0.240 129 D C -1.267 174.742 176.300 -0.485 0.000 1.080 129 D CA -0.542 53.293 54.000 -0.276 0.000 0.836 129 D CB 0.290 41.005 40.800 -0.142 0.000 1.125 129 D HN 0.046 nan 8.370 nan 0.000 0.525 130 F N 2.737 122.679 119.950 -0.014 0.000 2.332 130 F HA 0.523 5.050 4.527 -0.000 0.000 0.368 130 F C 0.897 176.691 175.800 -0.010 0.000 1.110 130 F CA -1.062 56.930 58.000 -0.013 0.000 1.087 130 F CB 1.228 40.218 39.000 -0.017 0.000 1.235 130 F HN 0.358 nan 8.300 nan 0.000 0.470 131 A N 2.592 125.466 122.820 0.090 0.000 2.540 131 A HA 0.513 4.833 4.320 -0.001 0.000 0.239 131 A C 0.484 178.110 177.584 0.070 0.000 1.061 131 A CA -0.170 51.901 52.037 0.058 0.000 0.758 131 A CB -0.155 18.860 19.000 0.024 0.000 0.991 131 A HN 0.910 nan 8.150 nan 0.000 0.502 132 A N 1.660 124.509 122.820 0.048 0.000 2.477 132 A HA 0.515 4.835 4.320 -0.001 0.000 0.246 132 A C 1.569 179.172 177.584 0.031 0.000 1.078 132 A CA 0.712 52.772 52.037 0.038 0.000 0.770 132 A CB -0.468 18.547 19.000 0.026 0.000 1.011 132 A HN 2.732 nan 8.150 nan 0.000 0.494 133 G N 1.763 110.581 108.800 0.029 0.000 2.213 133 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.226 133 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.226 133 G C 0.531 175.449 174.900 0.030 0.000 0.992 133 G CA 0.284 45.398 45.100 0.024 0.000 0.632 133 G HN 1.134 nan 8.290 nan 0.000 0.511 134 T N 2.217 116.796 114.554 0.043 0.000 2.903 134 T HA 0.456 4.806 4.350 -0.001 0.000 0.314 134 T C 0.525 175.250 174.700 0.041 0.000 1.078 134 T CA 1.128 63.260 62.100 0.054 0.000 1.114 134 T CB 0.997 69.919 68.868 0.091 0.000 0.987 134 T HN 0.256 nan 8.240 nan 0.000 0.548 135 T N 2.990 117.569 114.554 0.042 0.000 2.749 135 T HA 0.469 4.818 4.350 -0.001 0.000 0.287 135 T C 0.073 174.791 174.700 0.030 0.000 0.970 135 T CA -0.631 61.488 62.100 0.031 0.000 0.980 135 T CB 0.117 69.005 68.868 0.033 0.000 0.924 135 T HN 0.671 nan 8.240 nan 0.000 0.456 136 C N 2.532 121.833 119.300 0.002 0.000 2.967 136 C HA 0.905 5.364 4.460 -0.001 0.000 0.372 136 C C 0.064 175.026 174.990 -0.047 0.000 1.455 136 C CA -0.617 58.388 59.018 -0.022 0.000 1.638 136 C CB 1.605 29.307 27.740 -0.064 0.000 2.096 136 C HN 0.637 nan 8.230 nan 0.000 0.466 137 V N 0.042 119.895 119.914 -0.101 0.000 3.040 137 V HA 0.785 4.904 4.120 -0.001 0.000 0.312 137 V C -0.351 175.586 176.094 -0.261 0.000 1.115 137 V CA -0.197 61.995 62.300 -0.180 0.000 0.998 137 V CB 2.210 33.882 31.823 -0.252 0.000 1.042 137 V HN 0.968 nan 8.190 nan 0.000 0.433 138 T N 1.644 116.030 114.554 -0.281 0.000 2.909 138 T HA 0.771 5.120 4.350 -0.001 0.000 0.299 138 T C -0.678 173.802 174.700 -0.368 0.000 1.073 138 T CA 0.035 61.964 62.100 -0.286 0.000 0.999 138 T CB 1.623 70.387 68.868 -0.174 0.000 1.098 138 T HN 1.116 nan 8.240 nan 0.000 0.477 139 T N 0.440 114.761 114.554 -0.389 0.000 2.906 139 T HA 0.939 5.288 4.350 -0.001 0.000 0.295 139 T C 0.008 174.507 174.700 -0.334 0.000 1.075 139 T CA -0.271 61.571 62.100 -0.430 0.000 1.005 139 T CB 1.701 70.182 68.868 -0.645 0.000 1.136 139 T HN 1.192 nan 8.240 nan 0.000 0.498 140 G N -0.462 108.096 108.800 -0.402 0.000 2.322 140 G HA2 0.413 4.372 3.960 -0.001 0.000 0.295 140 G HA3 0.413 4.372 3.960 -0.001 0.000 0.295 140 G C -1.636 173.009 174.900 -0.425 0.000 1.369 140 G CA -0.868 44.022 45.100 -0.350 0.000 0.821 140 G HN 0.699 nan 8.290 nan 0.000 0.536 141 W N 1.413 122.636 121.300 -0.129 0.000 2.164 141 W HA 0.478 5.137 4.660 -0.001 0.000 0.370 141 W C 0.660 177.107 176.519 -0.120 0.000 0.747 141 W CA -0.417 56.796 57.345 -0.221 0.000 2.688 141 W CB 1.183 30.352 29.460 -0.484 0.000 1.826 141 W HN 0.772 nan 8.180 nan 0.000 0.721 142 G N 0.573 109.448 108.800 0.126 0.000 2.451 142 G HA2 0.500 4.460 3.960 -0.001 0.000 0.303 142 G HA3 0.500 4.460 3.960 -0.001 0.000 0.303 142 G C 0.040 174.988 174.900 0.081 0.000 1.166 142 G CA -0.811 44.363 45.100 0.123 0.000 0.884 142 G HN 0.076 nan 8.290 nan 0.000 0.514 143 L N 0.159 121.439 121.223 0.096 0.000 2.685 143 L HA -0.137 4.202 4.340 -0.001 0.000 0.305 143 L C 1.931 178.841 176.870 0.067 0.000 1.258 143 L CA 0.713 55.607 54.840 0.090 0.000 0.876 143 L CB 0.014 42.153 42.059 0.133 0.000 1.124 143 L HN 0.808 nan 8.230 nan 0.000 0.507 144 T N -0.562 114.025 114.554 0.055 0.000 3.040 144 T HA 0.159 4.509 4.350 -0.001 0.000 0.252 144 T C 0.815 175.546 174.700 0.051 0.000 1.064 144 T CA 0.078 62.201 62.100 0.038 0.000 1.110 144 T CB 0.278 69.159 68.868 0.022 0.000 0.921 144 T HN 0.498 nan 8.240 nan 0.000 0.480 145 R N -0.148 120.392 120.500 0.068 0.000 2.795 145 R HA 0.584 4.924 4.340 -0.001 0.000 0.275 145 R C -1.608 174.775 176.300 0.137 0.000 0.981 145 R CA -0.824 55.323 56.100 0.078 0.000 0.917 145 R CB 1.821 32.143 30.300 0.038 0.000 1.202 145 R HN 0.178 nan 8.270 nan 0.000 0.469 146 Y N 0.000 120.310 120.300 0.017 0.000 2.660 146 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 146 Y CA 0.000 58.112 58.100 0.020 0.000 1.940 146 Y CB 0.000 38.471 38.460 0.019 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758