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 2ntf_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGSE LVRPGASVKL ScKASGYTFT TYWIHWVKQR PGQGLEWIGT DATA SEQUENCE IPGSDNTYYD EKFKNKATLT VDTSSSTAFM QLTSEDSAVY FcTRGSLYYF DATA SEQUENCE GYWGQGTLVT VSAAKTTPPS VYPLAPGSNA XXASQSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSXSG VHTFPAVXXL QSDLYTLTSS VTVPSSXTWP DATA SEQUENCE XSQTVTXcNV AHPASSTKVD KKIXXVPR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.982 176.000 -0.030 0.000 1.003 1 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 1 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 2 V N 1.983 121.834 119.914 -0.104 0.000 2.465 2 V HA 0.447 4.565 4.120 -0.004 0.000 0.279 2 V C -0.137 175.881 176.094 -0.126 0.000 1.045 2 V CA 0.089 62.250 62.300 -0.232 0.000 0.938 2 V CB 1.468 32.804 31.823 -0.812 0.000 0.986 2 V HN 0.232 nan 8.190 nan 0.000 0.467 3 Q N 4.088 123.875 119.800 -0.023 0.000 2.352 3 Q HA 0.636 4.973 4.340 -0.004 0.000 0.270 3 Q C -2.254 173.793 176.000 0.079 0.000 1.006 3 Q CA -0.675 55.157 55.803 0.048 0.000 0.880 3 Q CB 2.192 30.959 28.738 0.048 0.000 1.392 3 Q HN 0.733 nan 8.270 nan 0.000 0.401 4 L N 2.885 124.163 121.223 0.092 0.000 2.381 4 L HA 0.527 4.865 4.340 -0.004 0.000 0.274 4 L C -0.785 176.131 176.870 0.076 0.000 0.988 4 L CA -0.663 54.226 54.840 0.082 0.000 0.824 4 L CB 2.098 44.197 42.059 0.068 0.000 1.263 4 L HN 0.534 nan 8.230 nan 0.000 0.410 5 Q N 3.661 123.494 119.800 0.056 0.000 2.368 5 Q HA 0.405 4.743 4.340 -0.004 0.000 0.263 5 Q C -1.146 174.897 176.000 0.072 0.000 1.009 5 Q CA -0.449 55.393 55.803 0.065 0.000 0.818 5 Q CB 2.705 31.472 28.738 0.049 0.000 1.239 5 Q HN 0.541 nan 8.270 nan 0.000 0.464 6 Q N 1.406 121.262 119.800 0.093 0.000 2.325 6 Q HA 0.264 4.602 4.340 -0.004 0.000 0.262 6 Q C -0.564 175.497 176.000 0.103 0.000 0.968 6 Q CA -0.491 55.379 55.803 0.111 0.000 0.877 6 Q CB 1.689 30.502 28.738 0.123 0.000 1.253 6 Q HN 0.649 nan 8.270 nan 0.000 0.448 7 S N 1.214 116.977 115.700 0.106 0.000 2.546 7 S HA 0.038 4.505 4.470 -0.004 0.000 0.290 7 S C 1.222 175.873 174.600 0.086 0.000 1.290 7 S CA -0.219 58.035 58.200 0.090 0.000 1.069 7 S CB 1.083 64.338 63.200 0.092 0.000 0.846 7 S HN 0.860 nan 8.310 nan 0.000 0.495 8 G N 2.596 111.439 108.800 0.072 0.000 2.480 8 G HA2 0.010 3.967 3.960 -0.004 0.000 0.216 8 G HA3 0.010 3.967 3.960 -0.004 0.000 0.216 8 G C 0.600 175.540 174.900 0.066 0.000 1.200 8 G CA 0.795 45.934 45.100 0.065 0.000 0.782 8 G HN 1.120 nan 8.290 nan 0.000 0.554 9 S N -1.385 114.356 115.700 0.068 0.000 2.607 9 S HA 0.705 5.173 4.470 -0.004 0.000 0.303 9 S C -1.050 173.598 174.600 0.080 0.000 1.086 9 S CA -0.721 57.525 58.200 0.077 0.000 0.995 9 S CB 2.977 66.219 63.200 0.070 0.000 1.084 9 S HN 0.333 nan 8.310 nan 0.000 0.507 10 E N 0.759 121.013 120.200 0.091 0.000 2.311 10 E HA 0.457 4.804 4.350 -0.004 0.000 0.281 10 E C -1.873 174.783 176.600 0.094 0.000 0.905 10 E CA -0.585 55.864 56.400 0.081 0.000 0.778 10 E CB 1.660 31.400 29.700 0.067 0.000 1.240 10 E HN 0.760 nan 8.360 nan 0.000 0.410 11 L N 5.017 126.298 121.223 0.097 0.000 2.309 11 L HA 0.829 5.166 4.340 -0.004 0.000 0.282 11 L C -1.445 175.478 176.870 0.089 0.000 1.036 11 L CA -0.651 54.261 54.840 0.121 0.000 0.806 11 L CB 1.485 43.645 42.059 0.169 0.000 1.220 11 L HN 0.463 nan 8.230 nan 0.000 0.429 12 V N 4.674 124.633 119.914 0.075 0.000 3.120 12 V HA 0.583 4.700 4.120 -0.004 0.000 0.303 12 V C -1.042 175.064 176.094 0.021 0.000 1.238 12 V CA -0.819 61.505 62.300 0.040 0.000 1.008 12 V CB 2.588 34.423 31.823 0.020 0.000 1.064 12 V HN 0.793 nan 8.190 nan 0.000 0.434 13 R N 3.896 124.398 120.500 0.004 0.000 2.459 13 R HA 0.456 4.793 4.340 -0.004 0.000 0.281 13 R C -2.626 173.659 176.300 -0.025 0.000 1.050 13 R CA -2.260 53.830 56.100 -0.017 0.000 1.055 13 R CB 0.531 30.822 30.300 -0.016 0.000 1.045 13 R HN 0.460 nan 8.270 nan 0.000 0.495 14 P HA -0.056 nan 4.420 nan 0.000 0.263 14 P C 0.823 178.104 177.300 -0.031 0.000 1.175 14 P CA 1.188 64.266 63.100 -0.036 0.000 0.761 14 P CB 0.395 32.066 31.700 -0.048 0.000 0.794 15 G N 1.259 110.041 108.800 -0.029 0.000 2.284 15 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.247 15 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.247 15 G C 0.632 175.515 174.900 -0.028 0.000 1.012 15 G CA 0.266 45.349 45.100 -0.028 0.000 0.618 15 G HN 0.848 nan 8.290 nan 0.000 0.521 16 A N -0.194 122.610 122.820 -0.027 0.000 2.296 16 A HA 0.848 5.165 4.320 -0.004 0.000 0.276 16 A C 0.849 178.413 177.584 -0.035 0.000 1.356 16 A CA 1.200 53.220 52.037 -0.028 0.000 0.825 16 A CB 0.355 19.341 19.000 -0.023 0.000 1.308 16 A HN 1.291 nan 8.150 nan 0.000 0.515 17 S N -2.999 112.677 115.700 -0.041 0.000 2.704 17 S HA 0.714 5.181 4.470 -0.004 0.000 0.296 17 S C -1.066 173.497 174.600 -0.061 0.000 1.138 17 S CA -0.420 57.747 58.200 -0.055 0.000 0.875 17 S CB 1.639 64.803 63.200 -0.061 0.000 1.151 17 S HN 1.304 nan 8.310 nan 0.000 0.500 18 V N 0.761 120.623 119.914 -0.085 0.000 3.120 18 V HA 0.600 4.717 4.120 -0.004 0.000 0.303 18 V C -1.831 174.189 176.094 -0.123 0.000 1.238 18 V CA -0.655 61.592 62.300 -0.089 0.000 1.008 18 V CB 2.268 34.045 31.823 -0.078 0.000 1.064 18 V HN 0.813 nan 8.190 nan 0.000 0.434 19 K N 5.182 125.519 120.400 -0.106 0.000 2.507 19 K HA 0.594 4.911 4.320 -0.004 0.000 0.253 19 K C -1.238 175.341 176.600 -0.035 0.000 0.969 19 K CA -0.533 55.684 56.287 -0.116 0.000 0.908 19 K CB 1.119 33.521 32.500 -0.164 0.000 1.127 19 K HN 0.638 nan 8.250 nan 0.000 0.437 20 L N 2.371 123.563 121.223 -0.052 0.000 2.399 20 L HA 0.367 4.704 4.340 -0.004 0.000 0.266 20 L C 0.453 177.546 176.870 0.371 0.000 1.114 20 L CA -0.400 54.489 54.840 0.082 0.000 0.804 20 L CB 1.494 43.514 42.059 -0.066 0.000 1.146 20 L HN 0.656 nan 8.230 nan 0.000 0.451 21 S N 0.789 116.753 115.700 0.441 0.000 2.599 21 S HA 0.647 5.114 4.470 -0.004 0.000 0.287 21 S C -1.040 173.733 174.600 0.288 0.000 1.105 21 S CA -0.790 57.669 58.200 0.431 0.000 0.899 21 S CB 2.068 65.528 63.200 0.434 0.000 1.100 21 S HN 0.731 nan 8.310 nan 0.000 0.482 22 c N 2.616 121.276 118.600 0.100 0.000 2.679 22 c HA 0.559 5.126 4.570 -0.004 0.000 0.354 22 c C -1.184 172.884 174.090 -0.037 0.000 1.067 22 c CA -0.503 55.836 56.329 0.015 0.000 1.317 22 c CB -0.211 42.230 42.510 -0.115 0.000 1.843 22 c HN 0.989 nan 8.230 nan 0.000 0.459 23 K N 4.761 125.150 120.400 -0.018 0.000 2.296 23 K HA 0.565 4.883 4.320 -0.004 0.000 0.257 23 K C 0.166 176.748 176.600 -0.030 0.000 1.088 23 K CA 0.045 56.297 56.287 -0.059 0.000 0.980 23 K CB 1.217 33.694 32.500 -0.039 0.000 1.430 23 K HN 0.730 nan 8.250 nan 0.000 0.441 24 A N 2.137 124.946 122.820 -0.017 0.000 2.363 24 A HA 0.505 4.823 4.320 -0.004 0.000 0.270 24 A C 0.111 177.672 177.584 -0.039 0.000 1.121 24 A CA -0.323 51.771 52.037 0.094 0.000 0.800 24 A CB 0.449 19.671 19.000 0.370 0.000 1.052 24 A HN 0.688 nan 8.150 nan 0.000 0.493 25 S N 0.290 115.999 115.700 0.015 0.000 2.671 25 S HA 0.758 5.226 4.470 -0.004 0.000 0.277 25 S C 0.463 175.072 174.600 0.015 0.000 1.165 25 S CA 0.047 58.212 58.200 -0.057 0.000 0.822 25 S CB 1.115 64.288 63.200 -0.045 0.000 1.150 25 S HN 2.549 nan 8.310 nan 0.000 0.479 26 G N -0.169 108.610 108.800 -0.036 0.000 2.143 26 G HA2 -0.110 3.847 3.960 -0.004 0.000 0.249 26 G HA3 -0.110 3.847 3.960 -0.004 0.000 0.249 26 G C -0.280 174.645 174.900 0.042 0.000 0.981 26 G CA 1.119 46.216 45.100 -0.004 0.000 0.665 26 G HN 2.137 nan 8.290 nan 0.000 0.528 27 Y N -2.887 117.317 120.300 -0.161 0.000 2.788 27 Y HA 0.651 5.198 4.550 -0.004 0.000 0.335 27 Y C -0.110 175.687 175.900 -0.171 0.000 1.287 27 Y CA -0.743 57.223 58.100 -0.224 0.000 1.068 27 Y CB 0.251 38.477 38.460 -0.390 0.000 1.340 27 Y HN 0.184 nan 8.280 nan 0.000 0.449 28 T N 3.670 118.078 114.554 -0.243 0.000 2.987 28 T HA 0.094 4.441 4.350 -0.004 0.000 0.288 28 T C 0.640 175.134 174.700 -0.343 0.000 0.981 28 T CA -0.049 61.907 62.100 -0.240 0.000 1.031 28 T CB -0.604 68.236 68.868 -0.047 0.000 0.976 28 T HN 0.607 nan 8.240 nan 0.000 0.612 29 F N 3.706 123.206 119.950 -0.750 0.000 2.063 29 F HA -0.291 4.233 4.527 -0.005 0.000 0.297 29 F C 2.418 178.133 175.800 -0.141 0.000 1.099 29 F CA 2.133 59.813 58.000 -0.533 0.000 1.220 29 F CB -0.851 37.913 39.000 -0.394 0.000 0.972 29 F HN 0.461 nan 8.300 nan 0.000 0.487 30 T N -1.077 113.464 114.554 -0.021 0.000 2.778 30 T HA -0.214 4.133 4.350 -0.004 0.000 0.269 30 T C 1.797 176.438 174.700 -0.098 0.000 1.050 30 T CA 2.073 64.133 62.100 -0.066 0.000 1.137 30 T CB -0.773 68.102 68.868 0.012 0.000 0.860 30 T HN 0.575 nan 8.240 nan 0.000 0.468 31 T N -1.944 112.641 114.554 0.052 0.000 3.037 31 T HA 0.168 4.516 4.350 -0.004 0.000 0.251 31 T C 0.109 174.977 174.700 0.280 0.000 1.079 31 T CA -0.171 62.039 62.100 0.183 0.000 1.067 31 T CB -0.112 68.947 68.868 0.317 0.000 0.948 31 T HN 0.172 nan 8.240 nan 0.000 0.496 32 Y N 0.157 120.434 120.300 -0.039 0.000 2.387 32 Y HA 0.589 5.136 4.550 -0.004 0.000 0.336 32 Y C -0.185 175.637 175.900 -0.131 0.000 1.067 32 Y CA -2.915 55.178 58.100 -0.011 0.000 1.114 32 Y CB 0.519 38.997 38.460 0.031 0.000 1.208 32 Y HN 0.152 nan 8.280 nan 0.000 0.458 33 W N 3.255 124.544 121.300 -0.019 0.000 2.150 33 W HA 0.476 5.133 4.660 -0.005 0.000 0.341 33 W C -0.289 176.195 176.519 -0.059 0.000 1.276 33 W CA -0.029 57.261 57.345 -0.092 0.000 1.238 33 W CB 0.349 29.759 29.460 -0.084 0.000 1.128 33 W HN 0.181 nan 8.180 nan 0.000 0.581 34 I N 2.584 123.220 120.570 0.109 0.000 2.433 34 I HA 0.208 4.376 4.170 -0.004 0.000 0.292 34 I C -0.156 175.919 176.117 -0.070 0.000 1.001 34 I CA -0.978 60.329 61.300 0.011 0.000 1.119 34 I CB 1.384 39.313 38.000 -0.118 0.000 1.289 34 I HN 0.317 nan 8.210 nan 0.000 0.438 35 H N 4.216 123.237 119.070 -0.082 0.000 2.529 35 H HA 0.300 4.854 4.556 -0.004 0.000 0.348 35 H C -1.457 173.688 175.328 -0.305 0.000 1.152 35 H CA -0.445 55.580 56.048 -0.039 0.000 1.202 35 H CB 1.980 31.851 29.762 0.181 0.000 1.562 35 H HN 0.465 nan 8.280 nan 0.000 0.515 36 W N 1.406 122.607 121.300 -0.165 0.000 2.627 36 W HA 0.502 5.160 4.660 -0.003 0.000 0.339 36 W C -0.767 175.625 176.519 -0.211 0.000 1.058 36 W CA -0.522 56.730 57.345 -0.154 0.000 1.223 36 W CB 1.600 30.963 29.460 -0.161 0.000 1.389 36 W HN 0.155 nan 8.180 nan 0.000 0.541 37 V N 2.354 122.427 119.914 0.265 0.000 2.808 37 V HA 0.359 4.476 4.120 -0.004 0.000 0.308 37 V C -0.541 175.734 176.094 0.301 0.000 1.099 37 V CA -1.640 60.791 62.300 0.218 0.000 0.920 37 V CB 1.698 33.688 31.823 0.278 0.000 1.014 37 V HN 0.451 nan 8.190 nan 0.000 0.425 38 K N 3.117 123.618 120.400 0.167 0.000 2.159 38 K HA 0.614 4.931 4.320 -0.004 0.000 0.266 38 K C -0.819 175.808 176.600 0.046 0.000 0.975 38 K CA -0.528 55.756 56.287 -0.006 0.000 0.865 38 K CB 1.515 34.068 32.500 0.088 0.000 1.087 38 K HN 0.800 nan 8.250 nan 0.000 0.446 39 Q N 4.501 124.270 119.800 -0.052 0.000 2.414 39 Q HA 0.205 4.543 4.340 -0.004 0.000 0.256 39 Q C -1.233 174.757 176.000 -0.016 0.000 0.974 39 Q CA -0.642 55.195 55.803 0.057 0.000 0.723 39 Q CB 1.156 30.033 28.738 0.232 0.000 1.281 39 Q HN 0.566 nan 8.270 nan 0.000 0.470 40 R N 3.538 124.038 120.500 -0.001 0.000 2.438 40 R HA 0.275 4.613 4.340 -0.004 0.000 0.287 40 R C -2.307 174.015 176.300 0.038 0.000 1.077 40 R CA -1.634 54.473 56.100 0.010 0.000 1.034 40 R CB 0.190 30.504 30.300 0.024 0.000 0.993 40 R HN 0.393 nan 8.270 nan 0.000 0.459 41 P HA -0.122 nan 4.420 nan 0.000 0.263 41 P C 0.582 177.911 177.300 0.048 0.000 1.168 41 P CA 1.102 64.235 63.100 0.055 0.000 0.759 41 P CB 0.399 32.138 31.700 0.065 0.000 0.782 42 G N 1.319 110.145 108.800 0.044 0.000 2.153 42 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.252 42 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.252 42 G C -0.086 174.834 174.900 0.034 0.000 0.994 42 G CA -0.072 45.050 45.100 0.037 0.000 0.698 42 G HN 0.613 nan 8.290 nan 0.000 0.521 43 Q N -0.990 118.832 119.800 0.038 0.000 2.451 43 Q HA 0.613 4.950 4.340 -0.004 0.000 0.281 43 Q C 0.832 176.858 176.000 0.042 0.000 1.099 43 Q CA -0.621 55.206 55.803 0.040 0.000 0.806 43 Q CB 1.815 30.582 28.738 0.048 0.000 1.419 43 Q HN 0.367 nan 8.270 nan 0.000 0.427 44 G N 0.404 109.229 108.800 0.042 0.000 2.468 44 G HA2 0.397 4.354 3.960 -0.004 0.000 0.264 44 G HA3 0.397 4.354 3.960 -0.004 0.000 0.264 44 G C -0.407 174.530 174.900 0.063 0.000 1.460 44 G CA -0.511 44.611 45.100 0.037 0.000 1.060 44 G HN 0.378 nan 8.290 nan 0.000 0.543 45 L N -0.660 120.602 121.223 0.064 0.000 2.343 45 L HA 0.513 4.851 4.340 -0.004 0.000 0.275 45 L C 0.080 177.035 176.870 0.142 0.000 1.056 45 L CA -0.336 54.568 54.840 0.106 0.000 0.804 45 L CB 1.771 43.877 42.059 0.079 0.000 1.203 45 L HN 0.504 nan 8.230 nan 0.000 0.440 46 E N 1.209 121.517 120.200 0.181 0.000 2.244 46 E HA 0.149 4.497 4.350 -0.004 0.000 0.260 46 E C -1.664 175.059 176.600 0.206 0.000 0.884 46 E CA -0.718 55.818 56.400 0.227 0.000 0.777 46 E CB 1.257 31.126 29.700 0.282 0.000 1.197 46 E HN 0.437 nan 8.360 nan 0.000 0.416 47 W N 6.053 127.385 121.300 0.054 0.000 2.253 47 W HA 0.188 4.845 4.660 -0.004 0.000 0.322 47 W C -0.007 176.436 176.519 -0.127 0.000 1.342 47 W CA 0.154 57.506 57.345 0.010 0.000 1.218 47 W CB 0.484 29.976 29.460 0.053 0.000 1.205 47 W HN 0.655 nan 8.180 nan 0.000 0.551 48 I N 3.952 124.016 120.570 -0.842 0.000 2.899 48 I HA 0.418 4.585 4.170 -0.004 0.000 0.257 48 I C 1.287 176.780 176.117 -1.042 0.000 1.115 48 I CA 0.549 61.237 61.300 -1.021 0.000 1.451 48 I CB -0.238 37.266 38.000 -0.826 0.000 1.251 48 I HN 0.508 nan 8.210 nan 0.000 0.456 49 G N -0.352 107.525 108.800 -1.538 0.000 2.377 49 G HA2 0.385 4.342 3.960 -0.004 0.000 0.297 49 G HA3 0.385 4.342 3.960 -0.004 0.000 0.297 49 G C -1.476 172.992 174.900 -0.721 0.000 1.547 49 G CA -0.374 43.961 45.100 -1.274 0.000 0.833 49 G HN -0.139 nan 8.290 nan 0.000 0.583 50 T N 0.007 114.381 114.554 -0.299 0.000 2.907 50 T HA 0.792 5.140 4.350 -0.004 0.000 0.292 50 T C -0.227 174.526 174.700 0.087 0.000 1.043 50 T CA -0.365 61.665 62.100 -0.117 0.000 1.003 50 T CB 1.479 70.151 68.868 -0.326 0.000 1.084 50 T HN 0.739 nan 8.240 nan 0.000 0.483 51 I N 2.794 123.461 120.570 0.160 0.000 3.911 51 I HA 0.592 4.759 4.170 -0.004 0.000 0.262 51 I C -2.222 173.869 176.117 -0.043 0.000 1.097 51 I CA -2.393 58.981 61.300 0.123 0.000 1.318 51 I CB 2.469 40.494 38.000 0.041 0.000 1.350 51 I HN 0.494 nan 8.210 nan 0.000 0.439 52 P HA 0.214 nan 4.420 nan 0.000 0.427 52 P C -0.601 176.576 177.300 -0.205 0.000 1.088 52 P CA 0.131 63.057 63.100 -0.289 0.000 1.694 52 P CB 0.748 32.156 31.700 -0.486 0.000 1.305 53 G N 0.773 109.401 108.800 -0.286 0.000 2.346 53 G HA2 0.264 4.221 3.960 -0.004 0.000 0.275 53 G HA3 0.264 4.221 3.960 -0.004 0.000 0.275 53 G C 0.113 174.891 174.900 -0.204 0.000 1.190 53 G CA 0.457 45.433 45.100 -0.207 0.000 1.015 53 G HN 0.013 nan 8.290 nan 0.000 0.441 54 S N 1.580 117.225 115.700 -0.090 0.000 3.527 54 S HA -0.194 4.273 4.470 -0.004 0.000 0.409 54 S C 0.751 175.317 174.600 -0.056 0.000 0.900 54 S CA 1.014 59.188 58.200 -0.042 0.000 1.320 54 S CB -0.965 62.237 63.200 0.004 0.000 0.915 54 S HN 1.324 nan 8.310 nan 0.000 0.575 55 D N 0.771 121.139 120.400 -0.053 0.000 2.916 55 D HA -0.207 4.430 4.640 -0.004 0.000 0.211 55 D C -0.173 176.127 176.300 -0.001 0.000 1.260 55 D CA 1.504 55.494 54.000 -0.015 0.000 0.711 55 D CB -1.174 39.636 40.800 0.017 0.000 0.915 55 D HN 0.808 nan 8.370 nan 0.000 0.391 56 N N 0.179 118.862 118.700 -0.028 0.000 2.335 56 N HA 0.763 5.500 4.740 -0.004 0.000 0.304 56 N C -0.746 174.819 175.510 0.092 0.000 1.135 56 N CA -0.556 52.523 53.050 0.049 0.000 0.817 56 N CB 1.901 40.476 38.487 0.148 0.000 1.294 56 N HN 0.240 nan 8.380 nan 0.000 0.497 57 T N -1.855 112.759 114.554 0.100 0.000 2.923 57 T HA 0.501 4.848 4.350 -0.004 0.000 0.311 57 T C -1.794 172.927 174.700 0.035 0.000 1.183 57 T CA -0.664 61.480 62.100 0.073 0.000 1.020 57 T CB 0.781 69.603 68.868 -0.076 0.000 1.165 57 T HN 0.308 nan 8.240 nan 0.000 0.482 58 Y N 0.724 121.076 120.300 0.087 0.000 2.338 58 Y HA 0.623 5.170 4.550 -0.004 0.000 0.333 58 Y C -0.656 175.308 175.900 0.107 0.000 0.968 58 Y CA -1.128 57.085 58.100 0.188 0.000 1.123 58 Y CB 1.440 40.057 38.460 0.262 0.000 1.165 58 Y HN 0.694 nan 8.280 nan 0.000 0.452 59 Y N 0.782 121.284 120.300 0.336 0.000 2.488 59 Y HA 0.343 4.891 4.550 -0.004 0.000 0.325 59 Y C 0.095 176.225 175.900 0.383 0.000 1.204 59 Y CA -0.927 57.302 58.100 0.216 0.000 1.229 59 Y CB 1.041 39.583 38.460 0.136 0.000 1.274 59 Y HN 0.501 nan 8.280 nan 0.000 0.493 60 D N 0.437 121.153 120.400 0.527 0.000 2.198 60 D HA 0.120 4.757 4.640 -0.004 0.000 0.245 60 D C 0.807 177.366 176.300 0.432 0.000 1.079 60 D CA -0.121 54.199 54.000 0.534 0.000 0.854 60 D CB 1.052 42.217 40.800 0.608 0.000 1.148 60 D HN 0.668 nan 8.370 nan 0.000 0.456 61 E N 2.473 122.863 120.200 0.317 0.000 2.181 61 E HA -0.383 3.965 4.350 -0.004 0.000 0.225 61 E C 1.326 178.038 176.600 0.187 0.000 1.073 61 E CA 2.050 58.577 56.400 0.213 0.000 0.916 61 E CB 0.140 29.937 29.700 0.161 0.000 0.793 61 E HN 0.545 nan 8.360 nan 0.000 0.472 62 K N -0.859 119.662 120.400 0.202 0.000 2.160 62 K HA -0.167 4.151 4.320 -0.004 0.000 0.206 62 K C 1.367 177.907 176.600 -0.100 0.000 1.047 62 K CA 1.257 57.556 56.287 0.021 0.000 0.930 62 K CB -0.129 32.336 32.500 -0.058 0.000 0.720 62 K HN 0.178 nan 8.250 nan 0.000 0.450 63 F N 0.715 120.719 119.950 0.090 0.000 2.684 63 F HA 0.221 4.746 4.527 -0.004 0.000 0.298 63 F C 1.612 177.414 175.800 0.005 0.000 1.120 63 F CA -0.544 57.492 58.000 0.059 0.000 1.332 63 F CB 0.123 39.178 39.000 0.091 0.000 0.986 63 F HN -0.141 nan 8.300 nan 0.000 0.524 64 K N 1.641 122.120 120.400 0.132 0.000 2.077 64 K HA -0.262 4.055 4.320 -0.004 0.000 0.213 64 K C 0.921 177.437 176.600 -0.140 0.000 1.051 64 K CA 2.439 58.713 56.287 -0.022 0.000 0.929 64 K CB -0.022 32.474 32.500 -0.006 0.000 0.715 64 K HN 0.365 nan 8.250 nan 0.000 0.451 65 N N -0.971 117.687 118.700 -0.069 0.000 2.197 65 N HA 0.050 4.787 4.740 -0.004 0.000 0.228 65 N C 0.553 176.032 175.510 -0.050 0.000 1.212 65 N CA -0.248 52.752 53.050 -0.084 0.000 0.883 65 N CB 0.755 39.199 38.487 -0.072 0.000 1.107 65 N HN 0.016 nan 8.380 nan 0.000 0.519 66 K N 0.734 121.130 120.400 -0.007 0.000 2.021 66 K HA 0.232 4.549 4.320 -0.004 0.000 0.205 66 K C 0.343 176.950 176.600 0.011 0.000 1.047 66 K CA 0.717 57.015 56.287 0.018 0.000 0.943 66 K CB 0.015 32.569 32.500 0.089 0.000 0.725 66 K HN 0.309 nan 8.250 nan 0.000 0.439 67 A N 1.370 124.221 122.820 0.053 0.000 2.317 67 A HA 0.516 4.834 4.320 -0.004 0.000 0.327 67 A C -0.715 176.878 177.584 0.015 0.000 1.178 67 A CA -0.380 51.673 52.037 0.027 0.000 0.817 67 A CB 1.050 20.104 19.000 0.090 0.000 1.189 67 A HN 0.136 nan 8.150 nan 0.000 0.489 68 T N 2.209 116.771 114.554 0.013 0.000 2.886 68 T HA 0.603 4.950 4.350 -0.004 0.000 0.292 68 T C -0.717 174.043 174.700 0.100 0.000 1.012 68 T CA -0.309 61.840 62.100 0.082 0.000 0.982 68 T CB 1.057 69.920 68.868 -0.008 0.000 1.018 68 T HN 0.479 nan 8.240 nan 0.000 0.451 69 L N 3.278 124.640 121.223 0.231 0.000 2.362 69 L HA 0.766 5.104 4.340 -0.004 0.000 0.275 69 L C -0.101 176.865 176.870 0.160 0.000 0.998 69 L CA -0.654 54.258 54.840 0.120 0.000 0.820 69 L CB 2.079 44.145 42.059 0.012 0.000 1.270 69 L HN 0.915 nan 8.230 nan 0.000 0.415 70 T N -0.118 114.560 114.554 0.206 0.000 2.894 70 T HA 0.652 4.999 4.350 -0.004 0.000 0.309 70 T C -0.366 174.502 174.700 0.280 0.000 1.208 70 T CA -0.804 61.436 62.100 0.233 0.000 1.016 70 T CB 1.895 70.913 68.868 0.250 0.000 1.192 70 T HN 0.311 nan 8.240 nan 0.000 0.491 71 V N -1.477 118.575 119.914 0.230 0.000 3.211 71 V HA 0.885 5.003 4.120 -0.004 0.000 0.319 71 V C -0.870 175.357 176.094 0.222 0.000 1.096 71 V CA -0.750 61.688 62.300 0.230 0.000 1.029 71 V CB 1.601 33.549 31.823 0.207 0.000 1.137 71 V HN 1.017 nan 8.190 nan 0.000 0.453 72 D N 0.109 120.583 120.400 0.125 0.000 2.364 72 D HA 0.272 4.909 4.640 -0.004 0.000 0.251 72 D C 1.036 177.297 176.300 -0.066 0.000 1.282 72 D CA 0.343 54.380 54.000 0.062 0.000 0.927 72 D CB 1.269 42.112 40.800 0.071 0.000 1.267 72 D HN 0.885 nan 8.370 nan 0.000 0.531 73 T N -0.250 114.328 114.554 0.040 0.000 2.720 73 T HA -0.238 4.109 4.350 -0.004 0.000 0.268 73 T C 1.922 176.544 174.700 -0.129 0.000 1.037 73 T CA 1.849 63.966 62.100 0.029 0.000 1.144 73 T CB -0.394 68.529 68.868 0.092 0.000 0.864 73 T HN 0.286 nan 8.240 nan 0.000 0.444 74 S N 3.018 118.664 115.700 -0.090 0.000 2.354 74 S HA -0.189 4.278 4.470 -0.004 0.000 0.219 74 S C 2.350 176.848 174.600 -0.170 0.000 1.035 74 S CA 1.717 59.857 58.200 -0.101 0.000 1.037 74 S CB -1.283 61.885 63.200 -0.053 0.000 0.956 74 S HN 0.824 nan 8.310 nan 0.000 0.428 75 S N 0.601 116.189 115.700 -0.187 0.000 2.603 75 S HA 0.210 4.677 4.470 -0.004 0.000 0.220 75 S C 0.631 174.980 174.600 -0.418 0.000 0.967 75 S CA 0.381 58.446 58.200 -0.224 0.000 0.920 75 S CB -0.827 62.291 63.200 -0.136 0.000 0.773 75 S HN 0.635 nan 8.310 nan 0.000 0.529 76 S N 1.540 116.817 115.700 -0.706 0.000 3.524 76 S HA -0.124 4.343 4.470 -0.004 0.000 0.377 76 S C 0.226 174.142 174.600 -1.140 0.000 0.949 76 S CA 0.888 58.163 58.200 -1.542 0.000 1.264 76 S CB -2.443 60.069 63.200 -1.147 0.000 0.918 76 S HN 1.174 nan 8.310 nan 0.000 0.517 77 T N -2.098 111.997 114.554 -0.766 0.000 2.876 77 T HA 0.816 5.163 4.350 -0.004 0.000 0.289 77 T C -0.400 174.024 174.700 -0.460 0.000 1.014 77 T CA -0.245 61.562 62.100 -0.488 0.000 0.986 77 T CB 2.242 70.842 68.868 -0.448 0.000 1.021 77 T HN 0.821 nan 8.240 nan 0.000 0.458 78 A N 2.712 125.376 122.820 -0.260 0.000 2.324 78 A HA 0.837 5.154 4.320 -0.004 0.000 0.330 78 A C -1.189 176.362 177.584 -0.055 0.000 1.165 78 A CA -0.742 51.267 52.037 -0.047 0.000 0.813 78 A CB 0.491 19.594 19.000 0.172 0.000 1.197 78 A HN 0.706 nan 8.150 nan 0.000 0.484 79 F N 0.637 120.817 119.950 0.384 0.000 2.546 79 F HA 0.664 5.189 4.527 -0.004 0.000 0.320 79 F C 0.110 175.912 175.800 0.003 0.000 1.076 79 F CA -0.796 57.338 58.000 0.224 0.000 0.928 79 F CB 2.352 41.410 39.000 0.096 0.000 1.189 79 F HN 0.481 nan 8.300 nan 0.000 0.465 80 M N 2.936 122.466 119.600 -0.116 0.000 2.204 80 M HA 0.358 4.835 4.480 -0.004 0.000 0.293 80 M C -1.181 174.927 176.300 -0.319 0.000 0.994 80 M CA -0.715 54.255 55.300 -0.550 0.000 0.925 80 M CB 1.919 33.628 32.600 -1.485 0.000 1.577 80 M HN 0.780 nan 8.290 nan 0.000 0.439 81 Q N 3.748 123.421 119.800 -0.212 0.000 2.221 81 Q HA 0.847 5.185 4.340 -0.004 0.000 0.242 81 Q C -1.897 173.995 176.000 -0.179 0.000 0.940 81 Q CA -0.266 55.437 55.803 -0.167 0.000 0.896 81 Q CB 1.513 30.187 28.738 -0.107 0.000 1.226 81 Q HN 0.793 nan 8.270 nan 0.000 0.463 82 L N 1.832 123.039 121.223 -0.027 0.000 2.735 82 L HA 0.405 4.742 4.340 -0.004 0.000 0.258 82 L C -1.027 175.836 176.870 -0.012 0.000 0.920 82 L CA -0.620 54.211 54.840 -0.015 0.000 0.958 82 L CB 2.255 44.306 42.059 -0.014 0.000 1.499 82 L HN 0.916 nan 8.230 nan 0.000 0.441 83 T N -2.545 112.007 114.554 -0.003 0.000 2.926 83 T HA 0.288 4.635 4.350 -0.004 0.000 0.289 83 T C 0.978 175.677 174.700 -0.001 0.000 1.054 83 T CA 0.101 62.194 62.100 -0.011 0.000 1.015 83 T CB 1.908 70.766 68.868 -0.017 0.000 1.167 83 T HN 0.518 nan 8.240 nan 0.000 0.526 84 S N -0.044 115.646 115.700 -0.017 0.000 2.380 84 S HA -0.227 4.241 4.470 -0.004 0.000 0.229 84 S C 1.661 176.262 174.600 0.002 0.000 1.043 84 S CA 1.892 60.080 58.200 -0.020 0.000 1.038 84 S CB -0.883 62.294 63.200 -0.038 0.000 0.872 84 S HN 0.726 nan 8.310 nan 0.000 0.456 85 E N 0.450 120.653 120.200 0.005 0.000 2.333 85 E HA -0.109 4.239 4.350 -0.004 0.000 0.198 85 E C 0.868 177.501 176.600 0.055 0.000 1.007 85 E CA 0.958 57.369 56.400 0.017 0.000 0.845 85 E CB -0.272 29.428 29.700 -0.000 0.000 0.766 85 E HN 0.673 nan 8.360 nan 0.000 0.507 86 D N -0.179 120.269 120.400 0.080 0.000 2.339 86 D HA 0.003 4.641 4.640 -0.004 0.000 0.217 86 D C 0.085 176.518 176.300 0.221 0.000 1.050 86 D CA 0.167 54.270 54.000 0.172 0.000 0.856 86 D CB 0.139 41.026 40.800 0.146 0.000 0.922 86 D HN -0.171 nan 8.370 nan 0.000 0.518 87 S N 0.916 116.691 115.700 0.127 0.000 2.507 87 S HA 0.425 4.892 4.470 -0.004 0.000 0.299 87 S C 0.238 174.885 174.600 0.078 0.000 1.214 87 S CA -0.240 58.031 58.200 0.117 0.000 1.137 87 S CB 0.267 63.503 63.200 0.060 0.000 1.009 87 S HN 0.323 nan 8.310 nan 0.000 0.512 88 A N 3.535 126.389 122.820 0.056 0.000 2.599 88 A HA 0.712 5.029 4.320 -0.004 0.000 0.290 88 A C -0.854 176.578 177.584 -0.253 0.000 1.101 88 A CA -0.757 51.176 52.037 -0.174 0.000 0.674 88 A CB 0.841 19.596 19.000 -0.407 0.000 1.277 88 A HN 0.464 nan 8.150 nan 0.000 0.419 89 V N 0.475 120.219 119.914 -0.283 0.000 2.607 89 V HA 0.425 4.543 4.120 -0.004 0.000 0.289 89 V C -1.093 174.693 176.094 -0.514 0.000 1.053 89 V CA 0.057 62.189 62.300 -0.279 0.000 0.996 89 V CB 0.640 32.326 31.823 -0.228 0.000 0.995 89 V HN 0.664 nan 8.190 nan 0.000 0.476 90 Y N 3.525 123.711 120.300 -0.189 0.000 2.331 90 Y HA 0.630 5.178 4.550 -0.005 0.000 0.334 90 Y C -0.362 175.470 175.900 -0.113 0.000 0.960 90 Y CA -0.553 57.531 58.100 -0.028 0.000 1.130 90 Y CB 1.483 40.016 38.460 0.121 0.000 1.164 90 Y HN 0.478 nan 8.280 nan 0.000 0.458 91 F N 2.431 122.611 119.950 0.382 0.000 2.458 91 F HA 0.638 5.162 4.527 -0.004 0.000 0.330 91 F C 0.223 176.037 175.800 0.023 0.000 1.082 91 F CA -1.154 56.989 58.000 0.238 0.000 0.995 91 F CB 1.157 40.358 39.000 0.336 0.000 1.170 91 F HN 0.501 nan 8.300 nan 0.000 0.478 92 c N 0.244 118.747 118.600 -0.161 0.000 2.493 92 c HA 0.954 5.521 4.570 -0.004 0.000 0.326 92 c C -0.130 173.675 174.090 -0.475 0.000 1.200 92 c CA -0.683 55.207 56.329 -0.731 0.000 1.739 92 c CB 0.876 42.524 42.510 -1.438 0.000 2.300 92 c HN 0.994 nan 8.230 nan 0.000 0.500 93 T N 0.735 114.959 114.554 -0.550 0.000 2.894 93 T HA 0.536 4.883 4.350 -0.004 0.000 0.309 93 T C -1.116 173.449 174.700 -0.225 0.000 1.208 93 T CA -0.488 61.257 62.100 -0.592 0.000 1.016 93 T CB 1.594 69.557 68.868 -1.508 0.000 1.192 93 T HN 1.057 nan 8.240 nan 0.000 0.491 94 R N 1.651 122.084 120.500 -0.112 0.000 2.254 94 R HA 0.590 4.928 4.340 -0.004 0.000 0.318 94 R C 0.880 177.245 176.300 0.109 0.000 1.031 94 R CA -0.004 56.122 56.100 0.043 0.000 0.905 94 R CB 0.613 30.904 30.300 -0.016 0.000 1.050 94 R HN 0.887 nan 8.270 nan 0.000 0.456 95 G N 1.488 110.417 108.800 0.215 0.000 3.223 95 G HA2 0.074 4.031 3.960 -0.004 0.000 0.198 95 G HA3 0.074 4.031 3.960 -0.004 0.000 0.198 95 G C -0.492 174.379 174.900 -0.048 0.000 1.980 95 G CA -0.180 44.958 45.100 0.065 0.000 0.828 95 G HN 0.556 nan 8.290 nan 0.000 0.680 96 S N -1.001 114.695 115.700 -0.006 0.000 2.713 96 S HA 0.517 4.984 4.470 -0.004 0.000 0.283 96 S C -0.537 173.916 174.600 -0.246 0.000 1.161 96 S CA -0.484 57.640 58.200 -0.126 0.000 0.999 96 S CB 1.275 64.418 63.200 -0.095 0.000 1.039 96 S HN 0.402 nan 8.310 nan 0.000 0.548 97 L N 3.278 124.269 121.223 -0.386 0.000 2.255 97 L HA 0.459 4.797 4.340 -0.004 0.000 0.289 97 L C -1.063 175.856 176.870 0.082 0.000 1.046 97 L CA -0.211 54.413 54.840 -0.360 0.000 0.816 97 L CB -0.285 41.551 42.059 -0.371 0.000 1.197 97 L HN 0.830 nan 8.230 nan 0.000 0.427 98 Y N 3.102 123.362 120.300 -0.066 0.000 2.499 98 Y HA -0.366 4.182 4.550 -0.004 0.000 0.044 98 Y C -0.602 175.419 175.900 0.201 0.000 1.695 98 Y CA 0.447 58.515 58.100 -0.052 0.000 1.424 98 Y CB -0.488 37.977 38.460 0.008 0.000 2.069 98 Y HN 0.503 nan 8.280 nan 0.000 0.253 99 Y N 2.353 122.757 120.300 0.174 0.000 2.547 99 Y HA 0.189 4.736 4.550 -0.005 0.000 0.338 99 Y C -0.185 175.854 175.900 0.231 0.000 1.239 99 Y CA 0.417 58.691 58.100 0.290 0.000 1.897 99 Y CB -0.867 37.672 38.460 0.131 0.000 1.808 99 Y HN 0.243 nan 8.280 nan 0.000 0.428 100 F N 0.101 120.017 119.950 -0.057 0.000 2.451 100 F HA 0.401 4.926 4.527 -0.004 0.000 0.367 100 F C 1.157 177.018 175.800 0.102 0.000 1.100 100 F CA -1.255 56.735 58.000 -0.017 0.000 1.171 100 F CB 0.844 39.937 39.000 0.154 0.000 1.405 100 F HN 0.400 nan 8.300 nan 0.000 0.482 101 G N 1.182 110.062 108.800 0.134 0.000 2.424 101 G HA2 -0.094 3.863 3.960 -0.004 0.000 0.214 101 G HA3 -0.094 3.863 3.960 -0.004 0.000 0.214 101 G C -0.343 174.474 174.900 -0.137 0.000 1.202 101 G CA 0.827 45.934 45.100 0.012 0.000 0.793 101 G HN 0.359 nan 8.290 nan 0.000 0.534 102 Y N -2.233 118.145 120.300 0.130 0.000 2.477 102 Y HA 0.602 5.149 4.550 -0.004 0.000 0.347 102 Y C -1.340 174.609 175.900 0.082 0.000 0.981 102 Y CA -1.451 56.749 58.100 0.166 0.000 1.033 102 Y CB 1.712 40.199 38.460 0.044 0.000 1.245 102 Y HN 0.097 nan 8.280 nan 0.000 0.455 103 W N 1.145 122.525 121.300 0.134 0.000 2.739 103 W HA 0.661 5.318 4.660 -0.005 0.000 0.331 103 W C 0.449 177.045 176.519 0.128 0.000 1.049 103 W CA -1.118 56.275 57.345 0.081 0.000 1.234 103 W CB 1.740 31.178 29.460 -0.037 0.000 1.404 103 W HN 0.744 nan 8.180 nan 0.000 0.477 104 G N 1.519 110.498 108.800 0.298 0.000 2.744 104 G HA2 0.166 4.123 3.960 -0.004 0.000 0.257 104 G HA3 0.166 4.123 3.960 -0.004 0.000 0.257 104 G C 0.253 175.418 174.900 0.441 0.000 1.244 104 G CA -0.121 45.153 45.100 0.290 0.000 0.916 104 G HN 0.535 nan 8.290 nan 0.000 0.564 105 Q N -0.810 119.190 119.800 0.334 0.000 2.319 105 Q HA 0.440 4.777 4.340 -0.004 0.000 0.202 105 Q C 0.970 177.147 176.000 0.294 0.000 0.896 105 Q CA 0.177 56.196 55.803 0.359 0.000 0.942 105 Q CB 0.049 28.916 28.738 0.215 0.000 1.083 105 Q HN 1.569 nan 8.270 nan 0.000 0.510 106 G N -0.158 108.720 108.800 0.130 0.000 2.690 106 G HA2 -0.070 3.887 3.960 -0.004 0.000 0.686 106 G HA3 -0.070 3.887 3.960 -0.004 0.000 0.686 106 G C -0.736 174.116 174.900 -0.081 0.000 1.277 106 G CA -0.527 44.403 45.100 -0.283 0.000 0.799 106 G HN 0.114 nan 8.290 nan 0.000 0.613 107 T N 1.125 115.654 114.554 -0.042 0.000 2.792 107 T HA 0.528 4.875 4.350 -0.004 0.000 0.280 107 T C 0.023 174.767 174.700 0.072 0.000 0.990 107 T CA -0.449 61.691 62.100 0.067 0.000 0.960 107 T CB 1.756 70.713 68.868 0.149 0.000 0.939 107 T HN 1.038 nan 8.240 nan 0.000 0.439 108 L N 5.343 126.608 121.223 0.070 0.000 2.282 108 L HA 0.457 4.795 4.340 -0.004 0.000 0.287 108 L C -0.720 176.236 176.870 0.143 0.000 1.075 108 L CA -0.194 54.698 54.840 0.087 0.000 0.839 108 L CB 0.136 42.240 42.059 0.076 0.000 1.219 108 L HN 0.444 nan 8.230 nan 0.000 0.434 109 V N 4.245 124.285 119.914 0.210 0.000 2.348 109 V HA 0.377 4.494 4.120 -0.004 0.000 0.270 109 V C 0.424 176.628 176.094 0.182 0.000 1.037 109 V CA -0.379 62.051 62.300 0.216 0.000 0.872 109 V CB 1.068 33.070 31.823 0.298 0.000 1.002 109 V HN 0.802 nan 8.190 nan 0.000 0.464 110 T N 5.202 119.846 114.554 0.150 0.000 2.786 110 T HA 0.586 4.933 4.350 -0.004 0.000 0.283 110 T C -0.777 173.984 174.700 0.102 0.000 0.992 110 T CA -0.397 61.787 62.100 0.139 0.000 0.954 110 T CB 1.074 70.061 68.868 0.199 0.000 0.934 110 T HN 0.344 nan 8.240 nan 0.000 0.440 111 V N 5.038 124.982 119.914 0.049 0.000 2.313 111 V HA 0.742 4.859 4.120 -0.004 0.000 0.278 111 V C 0.063 176.123 176.094 -0.057 0.000 1.017 111 V CA -0.704 61.602 62.300 0.009 0.000 0.823 111 V CB 0.721 32.551 31.823 0.011 0.000 1.010 111 V HN 0.948 nan 8.190 nan 0.000 0.443 112 S N 3.609 119.255 115.700 -0.090 0.000 2.562 112 S HA 0.630 5.098 4.470 -0.004 0.000 0.274 112 S C 0.332 174.808 174.600 -0.207 0.000 1.160 112 S CA 0.188 58.261 58.200 -0.212 0.000 0.933 112 S CB 1.959 64.918 63.200 -0.400 0.000 1.100 112 S HN 1.069 nan 8.310 nan 0.000 0.468 113 A N 3.111 125.817 122.820 -0.190 0.000 2.291 113 A HA 0.647 4.965 4.320 -0.004 0.000 0.220 113 A C 1.101 178.553 177.584 -0.219 0.000 1.262 113 A CA 0.422 52.368 52.037 -0.151 0.000 0.867 113 A CB -0.969 17.968 19.000 -0.104 0.000 0.888 113 A HN 1.389 nan 8.150 nan 0.000 0.487 114 A N 0.960 123.516 122.820 -0.440 0.000 2.445 114 A HA 0.485 4.802 4.320 -0.004 0.000 0.242 114 A C 0.424 177.794 177.584 -0.356 0.000 1.075 114 A CA -0.106 51.575 52.037 -0.593 0.000 0.777 114 A CB 0.095 18.336 19.000 -1.265 0.000 1.013 114 A HN 0.624 nan 8.150 nan 0.000 0.493 115 K N 0.621 120.976 120.400 -0.075 0.000 2.281 115 K HA 0.585 4.902 4.320 -0.004 0.000 0.242 115 K C -0.688 176.094 176.600 0.303 0.000 0.971 115 K CA -0.675 55.706 56.287 0.156 0.000 0.834 115 K CB 0.846 33.396 32.500 0.084 0.000 1.181 115 K HN 0.378 nan 8.250 nan 0.000 0.435 116 T N 2.300 117.051 114.554 0.329 0.000 2.576 116 T HA -0.022 4.325 4.350 -0.004 0.000 0.251 116 T C -0.448 174.400 174.700 0.246 0.000 1.050 116 T CA 0.377 62.670 62.100 0.321 0.000 1.286 116 T CB -0.781 68.215 68.868 0.215 0.000 1.028 116 T HN 0.511 nan 8.240 nan 0.000 0.509 117 T N 6.723 121.431 114.554 0.257 0.000 2.779 117 T HA 0.437 4.784 4.350 -0.004 0.000 0.280 117 T C -2.309 172.386 174.700 -0.007 0.000 0.987 117 T CA -1.587 60.587 62.100 0.124 0.000 0.966 117 T CB 1.613 70.545 68.868 0.107 0.000 0.933 117 T HN 0.188 nan 8.240 nan 0.000 0.442 118 P HA 0.221 nan 4.420 nan 0.000 0.271 118 P C -2.525 174.695 177.300 -0.133 0.000 1.233 118 P CA -1.357 61.654 63.100 -0.149 0.000 0.789 118 P CB -0.349 31.335 31.700 -0.027 0.000 0.951 119 P HA 0.128 nan 4.420 nan 0.000 0.281 119 P C -0.899 176.336 177.300 -0.107 0.000 1.249 119 P CA -0.139 62.931 63.100 -0.051 0.000 0.810 119 P CB 0.626 32.249 31.700 -0.130 0.000 1.008 120 S N 1.041 116.654 115.700 -0.145 0.000 2.420 120 S HA 0.289 4.757 4.470 -0.004 0.000 0.313 120 S C 0.106 174.338 174.600 -0.612 0.000 1.079 120 S CA -0.619 57.367 58.200 -0.358 0.000 1.104 120 S CB 0.321 63.320 63.200 -0.336 0.000 0.969 120 S HN 0.186 nan 8.310 nan 0.000 0.471 121 V N 5.229 124.844 119.914 -0.498 0.000 2.385 121 V HA 0.346 4.463 4.120 -0.004 0.000 0.269 121 V C -0.988 174.845 176.094 -0.435 0.000 1.043 121 V CA -0.387 61.686 62.300 -0.379 0.000 0.906 121 V CB -0.130 31.569 31.823 -0.207 0.000 0.995 121 V HN 0.718 nan 8.190 nan 0.000 0.467 122 Y N 6.682 126.997 120.300 0.026 0.000 2.446 122 Y HA 0.587 5.134 4.550 -0.005 0.000 0.338 122 Y C -1.952 173.975 175.900 0.045 0.000 1.055 122 Y CA -3.126 54.995 58.100 0.035 0.000 1.101 122 Y CB 1.418 39.901 38.460 0.039 0.000 1.221 122 Y HN 0.415 nan 8.280 nan 0.000 0.460 123 P HA 0.327 nan 4.420 nan 0.000 0.277 123 P C -1.033 176.364 177.300 0.160 0.000 1.271 123 P CA -0.333 62.868 63.100 0.168 0.000 0.795 123 P CB 1.561 33.359 31.700 0.163 0.000 1.101 124 L N 0.116 121.425 121.223 0.144 0.000 2.490 124 L HA 0.501 4.838 4.340 -0.004 0.000 0.256 124 L C 0.021 176.931 176.870 0.066 0.000 1.089 124 L CA -0.673 54.230 54.840 0.105 0.000 0.916 124 L CB 1.222 43.344 42.059 0.105 0.000 1.188 124 L HN 0.348 nan 8.230 nan 0.000 0.476 125 A N 3.689 126.557 122.820 0.079 0.000 2.303 125 A HA 0.905 5.223 4.320 -0.004 0.000 0.317 125 A C -2.328 175.293 177.584 0.062 0.000 1.149 125 A CA -1.204 50.876 52.037 0.072 0.000 0.822 125 A CB 0.345 19.456 19.000 0.186 0.000 1.131 125 A HN 0.361 nan 8.150 nan 0.000 0.493 126 P HA 0.533 nan 4.420 nan 0.000 0.279 126 P C 0.129 177.492 177.300 0.105 0.000 1.239 126 P CA 0.681 63.815 63.100 0.057 0.000 0.789 126 P CB 1.064 32.787 31.700 0.039 0.000 0.933 127 G N 1.162 110.012 108.800 0.084 0.000 2.674 127 G HA2 0.023 3.980 3.960 -0.004 0.000 0.686 127 G HA3 0.023 3.980 3.960 -0.004 0.000 0.686 127 G C 0.336 175.273 174.900 0.063 0.000 1.195 127 G CA -0.045 45.089 45.100 0.057 0.000 0.776 127 G HN 0.629 nan 8.290 nan 0.000 0.654 128 S N -0.174 115.554 115.700 0.046 0.000 2.535 128 S HA 0.136 4.604 4.470 -0.004 0.000 0.214 128 S C 0.675 175.296 174.600 0.036 0.000 0.980 128 S CA 0.179 58.404 58.200 0.042 0.000 0.907 128 S CB 0.217 63.436 63.200 0.031 0.000 0.790 128 S HN 0.589 nan 8.310 nan 0.000 0.510 129 N N 3.394 122.114 118.700 0.033 0.000 2.466 129 N HA 0.466 5.204 4.740 -0.004 0.000 0.263 129 N C 0.085 175.614 175.510 0.032 0.000 1.178 129 N CA 0.221 53.287 53.050 0.027 0.000 0.983 129 N CB 0.797 39.296 38.487 0.020 0.000 1.331 129 N HN 0.588 nan 8.380 nan 0.000 0.500 134 S N 0.978 116.695 115.700 0.028 0.000 2.723 134 S HA -0.010 4.457 4.470 -0.004 0.000 0.231 134 S C 0.649 175.264 174.600 0.024 0.000 0.967 134 S CA 0.976 59.191 58.200 0.025 0.000 0.958 134 S CB -0.308 62.903 63.200 0.019 0.000 0.778 134 S HN 0.749 nan 8.310 nan 0.000 0.537 135 Q N -0.273 119.542 119.800 0.025 0.000 2.348 135 Q HA 0.486 4.824 4.340 -0.004 0.000 0.271 135 Q C 1.040 177.052 176.000 0.021 0.000 1.067 135 Q CA -0.553 55.261 55.803 0.019 0.000 0.839 135 Q CB 1.471 30.218 28.738 0.015 0.000 1.354 135 Q HN 0.139 nan 8.270 nan 0.000 0.447 136 S N 0.830 116.539 115.700 0.016 0.000 2.337 136 S HA -0.329 4.138 4.470 -0.004 0.000 0.399 136 S C 0.619 175.229 174.600 0.016 0.000 1.134 136 S CA 1.963 60.171 58.200 0.014 0.000 2.090 136 S CB -0.575 62.630 63.200 0.008 0.000 1.665 136 S HN 0.651 nan 8.310 nan 0.000 0.502 137 M N -0.272 119.333 119.600 0.009 0.000 2.796 137 M HA 0.723 5.201 4.480 -0.004 0.000 0.303 137 M C -1.265 175.033 176.300 -0.003 0.000 1.240 137 M CA -0.470 54.830 55.300 -0.000 0.000 0.831 137 M CB 2.504 35.096 32.600 -0.013 0.000 1.750 137 M HN 0.160 nan 8.290 nan 0.000 0.484 138 V N -0.051 119.845 119.914 -0.030 0.000 2.924 138 V HA 0.447 4.565 4.120 -0.004 0.000 0.300 138 V C -1.227 174.790 176.094 -0.127 0.000 1.227 138 V CA -0.672 61.597 62.300 -0.052 0.000 0.954 138 V CB 2.610 34.425 31.823 -0.014 0.000 1.055 138 V HN 0.878 nan 8.190 nan 0.000 0.429 139 T N 6.236 120.712 114.554 -0.131 0.000 2.797 139 T HA 0.847 5.194 4.350 -0.004 0.000 0.279 139 T C -0.664 173.911 174.700 -0.209 0.000 0.991 139 T CA -0.347 61.656 62.100 -0.161 0.000 0.979 139 T CB 1.154 69.972 68.868 -0.084 0.000 0.943 139 T HN 0.598 nan 8.240 nan 0.000 0.444 140 L N 0.473 121.526 121.223 -0.283 0.000 2.409 140 L HA 1.094 5.431 4.340 -0.004 0.000 0.255 140 L C -0.067 176.750 176.870 -0.089 0.000 1.027 140 L CA -0.917 53.785 54.840 -0.230 0.000 0.834 140 L CB 1.772 43.569 42.059 -0.438 0.000 1.426 140 L HN 0.783 nan 8.230 nan 0.000 0.411 141 G N -1.081 107.814 108.800 0.158 0.000 2.606 141 G HA2 0.632 4.589 3.960 -0.004 0.000 0.300 141 G HA3 0.632 4.589 3.960 -0.004 0.000 0.300 141 G C -1.799 173.323 174.900 0.369 0.000 1.360 141 G CA -0.415 44.937 45.100 0.420 0.000 0.783 141 G HN 0.966 nan 8.290 nan 0.000 0.484 142 c N -0.432 118.351 118.600 0.304 0.000 2.482 142 c HA 0.737 5.304 4.570 -0.004 0.000 0.317 142 c C -0.180 173.997 174.090 0.146 0.000 1.197 142 c CA -0.996 55.420 56.329 0.145 0.000 1.432 142 c CB 0.329 42.824 42.510 -0.026 0.000 2.062 142 c HN 0.802 nan 8.230 nan 0.000 0.471 143 L N 3.003 124.316 121.223 0.150 0.000 2.367 143 L HA 0.561 4.899 4.340 -0.004 0.000 0.275 143 L C -0.223 176.705 176.870 0.098 0.000 1.129 143 L CA 0.421 55.355 54.840 0.157 0.000 0.839 143 L CB 0.949 43.137 42.059 0.216 0.000 1.133 143 L HN 0.661 nan 8.230 nan 0.000 0.453 144 V N 6.001 125.983 119.914 0.114 0.000 2.266 144 V HA 0.348 4.466 4.120 -0.004 0.000 0.271 144 V C -0.050 176.173 176.094 0.215 0.000 1.032 144 V CA -0.711 61.640 62.300 0.085 0.000 0.806 144 V CB 0.746 32.594 31.823 0.043 0.000 1.052 144 V HN 0.753 nan 8.190 nan 0.000 0.449 145 K N 3.163 123.643 120.400 0.132 0.000 2.159 145 K HA 0.643 4.961 4.320 -0.004 0.000 0.266 145 K C 0.700 177.385 176.600 0.141 0.000 0.975 145 K CA 0.303 56.687 56.287 0.161 0.000 0.865 145 K CB 1.475 34.098 32.500 0.206 0.000 1.087 145 K HN 0.862 nan 8.250 nan 0.000 0.446 146 G N 3.565 112.420 108.800 0.091 0.000 2.326 146 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.286 146 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.286 146 G C -0.961 173.984 174.900 0.075 0.000 1.096 146 G CA 0.725 45.848 45.100 0.038 0.000 1.003 146 G HN 0.682 nan 8.290 nan 0.000 0.503 147 Y N -1.623 118.711 120.300 0.058 0.000 2.524 147 Y HA 0.889 5.436 4.550 -0.004 0.000 0.344 147 Y C -0.663 175.387 175.900 0.251 0.000 1.012 147 Y CA -3.361 54.733 58.100 -0.010 0.000 1.068 147 Y CB 1.674 40.016 38.460 -0.197 0.000 1.249 147 Y HN 0.729 nan 8.280 nan 0.000 0.468 148 F N 4.113 124.198 119.950 0.223 0.000 2.669 148 F HA 0.671 5.197 4.527 -0.003 0.000 0.315 148 F C -3.191 172.858 175.800 0.414 0.000 1.109 148 F CA -1.852 56.352 58.000 0.340 0.000 1.028 148 F CB 2.132 41.223 39.000 0.152 0.000 1.287 148 F HN 0.466 nan 8.300 nan 0.000 0.452 149 P HA 0.262 nan 4.420 nan 0.000 0.321 149 P C -0.995 176.342 177.300 0.061 0.000 1.304 149 P CA -0.235 62.528 63.100 -0.562 0.000 0.759 149 P CB 0.961 32.153 31.700 -0.846 0.000 1.385 150 E N 0.327 120.445 120.200 -0.138 0.000 2.398 150 E HA 0.216 4.563 4.350 -0.004 0.000 0.263 150 E C -1.709 174.836 176.600 -0.092 0.000 1.046 150 E CA -0.668 55.639 56.400 -0.155 0.000 0.908 150 E CB -0.212 29.270 29.700 -0.364 0.000 0.963 150 E HN 0.419 nan 8.360 nan 0.000 0.431 151 P HA 0.351 nan 4.420 nan 0.000 0.291 151 P C -0.705 176.543 177.300 -0.087 0.000 1.304 151 P CA -0.633 62.442 63.100 -0.042 0.000 0.929 151 P CB 1.226 32.883 31.700 -0.072 0.000 1.317 152 V N -3.150 116.643 119.914 -0.202 0.000 3.234 152 V HA 0.978 5.096 4.120 -0.004 0.000 0.317 152 V C -0.495 175.497 176.094 -0.169 0.000 1.147 152 V CA -0.604 61.545 62.300 -0.252 0.000 1.037 152 V CB 1.083 32.605 31.823 -0.501 0.000 1.148 152 V HN 0.881 nan 8.190 nan 0.000 0.455 153 T N -1.251 113.212 114.554 -0.151 0.000 3.032 153 T HA 0.768 5.116 4.350 -0.004 0.000 0.312 153 T C -0.768 173.857 174.700 -0.126 0.000 1.078 153 T CA -0.534 61.498 62.100 -0.114 0.000 1.028 153 T CB 1.064 69.878 68.868 -0.090 0.000 1.091 153 T HN 0.870 nan 8.240 nan 0.000 0.457 163 S N -0.841 114.884 115.700 0.041 0.000 3.380 163 S HA -0.159 4.308 4.470 -0.004 0.000 0.300 163 S C 1.293 175.911 174.600 0.029 0.000 1.255 163 S CA 2.015 60.225 58.200 0.016 0.000 0.963 163 S CB -1.333 61.871 63.200 0.006 0.000 1.106 163 S HN 1.091 nan 8.310 nan 0.000 0.629 164 G N -0.824 108.011 108.800 0.058 0.000 2.428 164 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.199 164 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.199 164 G C 0.843 175.773 174.900 0.049 0.000 1.005 164 G CA 0.593 45.723 45.100 0.049 0.000 0.671 164 G HN 0.663 nan 8.290 nan 0.000 0.485 165 S N -0.038 115.694 115.700 0.053 0.000 2.393 165 S HA -0.105 4.362 4.470 -0.004 0.000 0.235 165 S C 1.119 175.745 174.600 0.043 0.000 1.061 165 S CA 1.484 59.712 58.200 0.047 0.000 1.129 165 S CB -0.231 63.004 63.200 0.057 0.000 1.011 165 S HN 0.478 nan 8.310 nan 0.000 0.436 166 L N 1.687 122.950 121.223 0.066 0.000 2.265 166 L HA 0.402 4.739 4.340 -0.004 0.000 0.289 166 L C 0.021 176.916 176.870 0.041 0.000 1.033 166 L CA -0.500 54.362 54.840 0.037 0.000 0.814 166 L CB 1.313 43.390 42.059 0.030 0.000 1.203 166 L HN 0.252 nan 8.230 nan 0.000 0.423 170 G N 0.612 109.307 108.800 -0.175 0.000 2.283 170 G HA2 -0.183 3.774 3.960 -0.004 0.000 0.280 170 G HA3 -0.183 3.774 3.960 -0.004 0.000 0.280 170 G C 0.074 174.798 174.900 -0.294 0.000 1.029 170 G CA 0.303 45.278 45.100 -0.209 0.000 0.840 170 G HN 1.470 nan 8.290 nan 0.000 0.505 171 V N 0.240 119.945 119.914 -0.348 0.000 2.509 171 V HA 0.554 4.671 4.120 -0.004 0.000 0.284 171 V C 0.195 176.035 176.094 -0.422 0.000 1.047 171 V CA -0.498 61.621 62.300 -0.300 0.000 0.952 171 V CB 1.417 33.164 31.823 -0.126 0.000 0.988 171 V HN 0.444 nan 8.190 nan 0.000 0.469 172 H N 1.366 120.355 119.070 -0.134 0.000 2.727 172 H HA 0.500 5.054 4.556 -0.004 0.000 0.330 172 H C -0.198 174.874 175.328 -0.427 0.000 0.986 172 H CA -0.316 55.540 56.048 -0.320 0.000 1.251 172 H CB 1.533 31.051 29.762 -0.408 0.000 1.493 172 H HN 0.620 nan 8.280 nan 0.000 0.515 173 T N 3.971 118.348 114.554 -0.294 0.000 2.867 173 T HA 0.408 4.755 4.350 -0.004 0.000 0.282 173 T C -0.412 174.044 174.700 -0.406 0.000 1.000 173 T CA -0.507 61.463 62.100 -0.217 0.000 1.042 173 T CB 0.514 69.362 68.868 -0.034 0.000 0.973 173 T HN 0.210 nan 8.240 nan 0.000 0.465 174 F N 1.863 121.882 119.950 0.115 0.000 2.541 174 F HA 0.523 5.047 4.527 -0.004 0.000 0.331 174 F C -2.007 173.847 175.800 0.090 0.000 1.057 174 F CA -2.749 55.308 58.000 0.095 0.000 0.975 174 F CB 0.307 39.360 39.000 0.088 0.000 1.246 174 F HN 0.304 nan 8.300 nan 0.000 0.484 175 P HA 0.181 nan 4.420 nan 0.000 0.268 175 P C -0.851 176.565 177.300 0.194 0.000 1.204 175 P CA -0.246 62.964 63.100 0.183 0.000 0.768 175 P CB 0.371 32.164 31.700 0.155 0.000 0.842 176 A N 2.863 125.789 122.820 0.176 0.000 2.425 176 A HA 0.452 4.769 4.320 -0.004 0.000 0.242 176 A C 0.420 178.130 177.584 0.209 0.000 1.077 176 A CA 0.004 52.165 52.037 0.206 0.000 0.781 176 A CB -0.187 18.915 19.000 0.170 0.000 1.020 176 A HN 0.474 nan 8.150 nan 0.000 0.494 181 Q N 2.977 122.693 119.800 -0.140 0.000 2.394 181 Q HA 0.562 4.899 4.340 -0.004 0.000 0.261 181 Q C -0.244 175.688 176.000 -0.112 0.000 1.023 181 Q CA -0.120 55.629 55.803 -0.089 0.000 0.720 181 Q CB 1.671 30.378 28.738 -0.052 0.000 1.241 181 Q HN 0.670 nan 8.270 nan 0.000 0.483 182 S N 3.235 118.874 115.700 -0.102 0.000 3.572 182 S HA -0.195 4.272 4.470 -0.004 0.000 0.394 182 S C 0.077 174.589 174.600 -0.147 0.000 0.923 182 S CA 1.037 59.175 58.200 -0.103 0.000 1.291 182 S CB -0.802 62.354 63.200 -0.073 0.000 0.914 182 S HN 0.791 nan 8.310 nan 0.000 0.545 183 D N -1.830 118.453 120.400 -0.195 0.000 2.495 183 D HA -0.193 4.445 4.640 -0.004 0.000 0.175 183 D C 0.027 176.104 176.300 -0.373 0.000 1.040 183 D CA 2.080 55.910 54.000 -0.282 0.000 1.049 183 D CB -0.659 39.983 40.800 -0.263 0.000 1.105 183 D HN 0.633 nan 8.370 nan 0.000 0.457 184 L N 0.129 121.176 121.223 -0.293 0.000 2.354 184 L HA 0.493 4.831 4.340 -0.004 0.000 0.269 184 L C 0.076 176.756 176.870 -0.317 0.000 1.005 184 L CA -0.990 53.690 54.840 -0.266 0.000 0.819 184 L CB 1.208 43.184 42.059 -0.138 0.000 1.311 184 L HN -0.163 nan 8.230 nan 0.000 0.423 185 Y N 0.391 120.517 120.300 -0.290 0.000 2.300 185 Y HA 0.438 4.985 4.550 -0.003 0.000 0.328 185 Y C 0.545 176.129 175.900 -0.525 0.000 1.270 185 Y CA 0.000 57.824 58.100 -0.461 0.000 1.352 185 Y CB 1.459 39.448 38.460 -0.784 0.000 1.286 185 Y HN 0.421 nan 8.280 nan 0.000 0.536 186 T N 3.221 117.745 114.554 -0.050 0.000 3.097 186 T HA 0.580 4.927 4.350 -0.004 0.000 0.332 186 T C -1.473 173.352 174.700 0.208 0.000 1.269 186 T CA -0.765 61.394 62.100 0.099 0.000 1.076 186 T CB 1.073 69.988 68.868 0.079 0.000 1.209 186 T HN 0.552 nan 8.240 nan 0.000 0.474 187 L N 0.312 121.715 121.223 0.300 0.000 2.389 187 L HA 1.065 5.403 4.340 -0.004 0.000 0.249 187 L C -0.506 176.507 176.870 0.240 0.000 1.083 187 L CA -0.815 54.184 54.840 0.266 0.000 0.876 187 L CB 1.709 43.946 42.059 0.296 0.000 1.489 187 L HN 0.730 nan 8.230 nan 0.000 0.412 188 T N -2.627 112.096 114.554 0.281 0.000 2.816 188 T HA 0.789 5.136 4.350 -0.004 0.000 0.299 188 T C -0.780 174.198 174.700 0.463 0.000 1.230 188 T CA -0.434 61.845 62.100 0.299 0.000 1.007 188 T CB 1.283 70.289 68.868 0.230 0.000 1.289 188 T HN 0.979 nan 8.240 nan 0.000 0.508 189 S N 0.214 116.161 115.700 0.412 0.000 2.540 189 S HA 0.777 5.244 4.470 -0.004 0.000 0.275 189 S C -0.598 174.340 174.600 0.564 0.000 1.123 189 S CA -0.301 58.178 58.200 0.465 0.000 0.907 189 S CB 1.387 64.803 63.200 0.360 0.000 1.081 189 S HN 1.378 nan 8.310 nan 0.000 0.476 190 S N 2.325 118.319 115.700 0.490 0.000 2.726 190 S HA 0.920 5.387 4.470 -0.004 0.000 0.308 190 S C -0.820 173.730 174.600 -0.085 0.000 1.115 190 S CA -0.704 57.659 58.200 0.271 0.000 0.965 190 S CB 1.529 64.888 63.200 0.266 0.000 1.145 190 S HN 1.497 nan 8.310 nan 0.000 0.532 191 V N 0.724 120.388 119.914 -0.417 0.000 2.823 191 V HA 0.538 4.656 4.120 -0.004 0.000 0.296 191 V C -1.530 174.296 176.094 -0.447 0.000 1.250 191 V CA -0.189 61.726 62.300 -0.642 0.000 0.939 191 V CB 1.930 32.873 31.823 -1.467 0.000 1.062 191 V HN 1.134 nan 8.190 nan 0.000 0.433 192 T N 6.511 120.906 114.554 -0.267 0.000 2.821 192 T HA 0.584 4.931 4.350 -0.004 0.000 0.307 192 T C -0.152 174.453 174.700 -0.159 0.000 1.034 192 T CA 0.014 62.010 62.100 -0.173 0.000 0.953 192 T CB 1.066 69.893 68.868 -0.068 0.000 0.968 192 T HN 1.164 nan 8.240 nan 0.000 0.462 193 V N 2.301 122.117 119.914 -0.164 0.000 3.267 193 V HA 0.876 4.993 4.120 -0.004 0.000 0.317 193 V C -2.804 173.264 176.094 -0.044 0.000 1.131 193 V CA -2.959 59.281 62.300 -0.101 0.000 1.031 193 V CB 1.442 33.206 31.823 -0.097 0.000 1.159 193 V HN 0.435 nan 8.190 nan 0.000 0.454 194 P HA 0.429 nan 4.420 nan 0.000 0.278 194 P C 0.472 177.807 177.300 0.059 0.000 1.266 194 P CA -0.289 62.823 63.100 0.019 0.000 0.807 194 P CB 1.126 32.837 31.700 0.019 0.000 1.094 195 S N -0.159 115.578 115.700 0.061 0.000 2.343 195 S HA -0.087 4.380 4.470 -0.004 0.000 0.219 195 S C 1.162 175.825 174.600 0.105 0.000 1.033 195 S CA 1.348 59.603 58.200 0.092 0.000 1.014 195 S CB -1.021 62.218 63.200 0.065 0.000 0.915 195 S HN 0.773 nan 8.310 nan 0.000 0.435 199 W N 2.422 123.724 121.300 0.004 0.000 3.372 199 W HA 0.652 5.309 4.660 -0.005 0.000 0.315 199 W C -2.900 173.626 176.519 0.012 0.000 1.223 199 W CA -1.476 55.875 57.345 0.010 0.000 1.202 199 W CB 1.694 31.159 29.460 0.008 0.000 1.367 199 W HN -0.080 nan 8.180 nan 0.000 0.531 203 Q N 2.527 122.339 119.800 0.021 0.000 2.293 203 Q HA 0.499 4.837 4.340 -0.004 0.000 0.261 203 Q C -0.475 175.615 176.000 0.149 0.000 0.960 203 Q CA -0.368 55.477 55.803 0.071 0.000 0.882 203 Q CB 1.659 30.452 28.738 0.093 0.000 1.275 203 Q HN 0.545 nan 8.270 nan 0.000 0.445 204 T N -1.288 113.343 114.554 0.129 0.000 2.940 204 T HA 0.278 4.625 4.350 -0.004 0.000 0.309 204 T C -0.012 174.858 174.700 0.284 0.000 1.056 204 T CA -0.476 61.747 62.100 0.205 0.000 1.137 204 T CB 0.448 69.398 68.868 0.137 0.000 0.976 204 T HN 0.291 nan 8.240 nan 0.000 0.547 205 V N 4.112 124.261 119.914 0.393 0.000 2.443 205 V HA 0.486 4.604 4.120 -0.004 0.000 0.293 205 V C 0.362 176.665 176.094 0.348 0.000 1.021 205 V CA -0.676 61.822 62.300 0.330 0.000 0.848 205 V CB 1.649 33.606 31.823 0.225 0.000 0.998 205 V HN 1.213 nan 8.190 nan 0.000 0.424 209 N N 1.333 119.800 118.700 -0.388 0.000 2.417 209 N HA 0.674 5.412 4.740 -0.004 0.000 0.274 209 N C -1.088 174.278 175.510 -0.240 0.000 0.987 209 N CA -0.618 52.294 53.050 -0.230 0.000 0.912 209 N CB 2.178 40.575 38.487 -0.149 0.000 1.177 209 N HN 0.641 nan 8.380 nan 0.000 0.490 210 V N 1.461 121.260 119.914 -0.193 0.000 2.483 210 V HA 0.690 4.807 4.120 -0.004 0.000 0.297 210 V C -0.461 175.554 176.094 -0.132 0.000 1.027 210 V CA -0.722 61.469 62.300 -0.181 0.000 0.855 210 V CB 1.327 33.033 31.823 -0.195 0.000 0.995 210 V HN 0.793 nan 8.190 nan 0.000 0.424 211 A N 3.459 126.206 122.820 -0.121 0.000 2.318 211 A HA 0.689 5.007 4.320 -0.004 0.000 0.324 211 A C -0.577 176.963 177.584 -0.074 0.000 1.170 211 A CA -0.463 51.522 52.037 -0.087 0.000 0.810 211 A CB 0.645 19.594 19.000 -0.086 0.000 1.198 211 A HN 0.953 nan 8.150 nan 0.000 0.484 212 H N 5.201 124.181 119.070 -0.149 0.000 2.786 212 H HA 0.254 4.807 4.556 -0.004 0.000 0.284 212 H C -2.108 173.165 175.328 -0.093 0.000 1.104 212 H CA -1.852 54.104 56.048 -0.154 0.000 1.339 212 H CB 1.490 31.160 29.762 -0.154 0.000 1.427 212 H HN 0.390 nan 8.280 nan 0.000 0.497 213 P HA -0.302 nan 4.420 nan 0.000 0.214 213 P C 1.353 178.443 177.300 -0.350 0.000 1.099 213 P CA 2.686 65.594 63.100 -0.320 0.000 0.976 213 P CB -0.106 31.414 31.700 -0.300 0.000 0.774 214 A N -0.629 121.861 122.820 -0.550 0.000 2.024 214 A HA -0.177 4.140 4.320 -0.004 0.000 0.220 214 A C 2.188 179.723 177.584 -0.081 0.000 1.164 214 A CA 2.439 54.312 52.037 -0.273 0.000 0.643 214 A CB -1.398 17.465 19.000 -0.229 0.000 0.806 214 A HN 0.438 nan 8.150 nan 0.000 0.451 215 S N -2.101 113.602 115.700 0.006 0.000 2.575 215 S HA 0.213 4.680 4.470 -0.004 0.000 0.215 215 S C 0.703 175.349 174.600 0.076 0.000 0.966 215 S CA 0.742 59.042 58.200 0.168 0.000 0.911 215 S CB -0.277 63.148 63.200 0.375 0.000 0.780 215 S HN 0.836 nan 8.310 nan 0.000 0.514 216 S N 1.241 116.943 115.700 0.004 0.000 3.587 216 S HA -0.149 4.319 4.470 -0.004 0.000 0.337 216 S C 0.406 175.011 174.600 0.008 0.000 1.119 216 S CA 1.016 59.210 58.200 -0.011 0.000 0.976 216 S CB -2.693 60.504 63.200 -0.006 0.000 0.922 216 S HN 1.146 nan 8.310 nan 0.000 0.503 217 T N -1.401 113.173 114.554 0.034 0.000 2.950 217 T HA 0.764 5.111 4.350 -0.004 0.000 0.288 217 T C -0.785 173.917 174.700 0.004 0.000 1.035 217 T CA -0.754 61.363 62.100 0.028 0.000 1.028 217 T CB 2.514 71.413 68.868 0.052 0.000 1.109 217 T HN 0.429 nan 8.240 nan 0.000 0.514 218 K N 1.363 121.754 120.400 -0.016 0.000 2.582 218 K HA 0.533 4.850 4.320 -0.004 0.000 0.259 218 K C -2.183 174.390 176.600 -0.046 0.000 0.973 218 K CA -0.742 55.522 56.287 -0.038 0.000 0.880 218 K CB 1.875 34.349 32.500 -0.043 0.000 1.310 218 K HN 0.604 nan 8.250 nan 0.000 0.443 219 V N 2.173 122.047 119.914 -0.066 0.000 2.864 219 V HA 0.528 4.645 4.120 -0.004 0.000 0.314 219 V C -0.866 175.176 176.094 -0.086 0.000 1.073 219 V CA -0.862 61.397 62.300 -0.068 0.000 0.956 219 V CB 2.082 33.858 31.823 -0.079 0.000 1.023 219 V HN 0.782 nan 8.190 nan 0.000 0.435 220 D N 1.899 122.257 120.400 -0.069 0.000 2.350 220 D HA 0.583 5.220 4.640 -0.004 0.000 0.245 220 D C -0.757 175.508 176.300 -0.058 0.000 1.036 220 D CA -0.602 53.351 54.000 -0.077 0.000 0.848 220 D CB 2.622 43.393 40.800 -0.048 0.000 1.307 220 D HN 0.404 nan 8.370 nan 0.000 0.469 221 K N 1.189 121.548 120.400 -0.068 0.000 2.579 221 K HA 0.193 4.511 4.320 -0.004 0.000 0.250 221 K C -0.644 175.977 176.600 0.035 0.000 0.952 221 K CA -0.669 55.608 56.287 -0.016 0.000 0.857 221 K CB 1.269 33.754 32.500 -0.025 0.000 1.123 221 K HN 0.131 nan 8.250 nan 0.000 0.433 222 K N 5.288 125.732 120.400 0.074 0.000 2.412 222 K HA 0.154 4.472 4.320 -0.004 0.000 0.281 222 K C -0.169 176.541 176.600 0.183 0.000 1.027 222 K CA -0.110 56.256 56.287 0.132 0.000 0.989 222 K CB 0.409 32.978 32.500 0.115 0.000 0.935 222 K HN 0.581 nan 8.250 nan 0.000 0.475 227 P HA 0.274 nan 4.420 nan 0.000 0.267 227 P C 0.068 177.451 177.300 0.139 0.000 1.201 227 P CA 0.009 63.228 63.100 0.197 0.000 0.775 227 P CB 0.382 32.045 31.700 -0.062 0.000 0.854 228 R N 0.000 120.583 120.500 0.138 0.000 2.786 228 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 228 R CA 0.000 56.155 56.100 0.092 0.000 0.921 228 R CB 0.000 30.352 30.300 0.086 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535