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 2p97_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXKSLHRPDL YSWSTFNPAR NIDFNGFAWI RPEGNILIDP VALSNHDWKH DATA SEQUENCE LESLGGVVWI VLTNSDHVRS AKEIADQTYT KIAGPVAEKE NFPIYCDRWL DATA SEQUENCE SDGDELVPGL KVXELQGSKT PGELALLLEE TTLITGDLVR AYRAGGLEIL DATA SEQUENCE PDEKLXNKQK VVASVRRLAA LEKVEAVLVG DGWSVFRDGR DRLKELVATL DATA SEQUENCE A 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 175.043 174.900 0.238 0.000 0.946 0 G CA 0.000 45.163 45.100 0.105 0.000 0.502 3 S N 2.383 118.113 115.700 0.050 0.000 2.576 3 S HA 0.454 4.924 4.470 0.001 0.000 0.276 3 S C 0.596 175.084 174.600 -0.187 0.000 1.339 3 S CA -0.712 57.281 58.200 -0.345 0.000 1.039 3 S CB 0.711 63.675 63.200 -0.393 0.000 0.902 3 S HN 0.489 nan 8.310 nan 0.000 0.516 4 L N 0.754 121.849 121.223 -0.214 0.000 2.719 4 L HA 0.349 4.689 4.340 0.001 0.000 0.182 4 L C 2.201 178.951 176.870 -0.199 0.000 1.940 4 L CA -0.880 53.872 54.840 -0.147 0.000 2.839 4 L CB -0.404 41.747 42.059 0.154 0.000 2.949 4 L HN 0.904 nan 8.230 nan 0.000 0.669 5 H N 0.564 119.525 119.070 -0.182 0.000 2.548 5 H HA 0.117 4.673 4.556 0.001 0.000 0.268 5 H C -0.126 175.164 175.328 -0.063 0.000 0.975 5 H CA -0.104 55.875 56.048 -0.114 0.000 1.195 5 H CB -0.055 29.718 29.762 0.018 0.000 1.397 5 H HN 0.390 nan 8.280 nan 0.000 0.572 6 R N 0.586 120.789 120.500 -0.497 0.000 2.744 6 R HA 0.365 4.705 4.340 0.001 0.000 0.279 6 R C -2.594 173.566 176.300 -0.233 0.000 0.977 6 R CA -2.048 53.865 56.100 -0.313 0.000 0.906 6 R CB 1.351 31.452 30.300 -0.332 0.000 1.197 6 R HN -0.188 nan 8.270 nan 0.000 0.463 7 P HA -0.095 nan 4.420 nan 0.000 0.237 7 P C -0.242 177.008 177.300 -0.083 0.000 1.178 7 P CA 0.939 63.971 63.100 -0.113 0.000 0.766 7 P CB 0.127 31.810 31.700 -0.029 0.000 0.876 8 D N -1.195 119.204 120.400 -0.001 0.000 2.402 8 D HA 0.090 4.731 4.640 0.001 0.000 0.216 8 D C 0.275 176.731 176.300 0.260 0.000 1.128 8 D CA -0.182 53.930 54.000 0.187 0.000 0.833 8 D CB -0.328 40.642 40.800 0.285 0.000 0.971 8 D HN 0.184 nan 8.370 nan 0.000 0.503 9 L N 0.574 121.789 121.223 -0.013 0.000 2.365 9 L HA 0.484 4.824 4.340 0.001 0.000 0.273 9 L C -1.247 175.563 176.870 -0.099 0.000 1.000 9 L CA -1.040 53.850 54.840 0.083 0.000 0.819 9 L CB 1.590 43.637 42.059 -0.020 0.000 1.284 9 L HN -0.133 nan 8.230 nan 0.000 0.418 10 Y N 0.597 121.055 120.300 0.265 0.000 2.576 10 Y HA 0.593 5.143 4.550 0.001 0.000 0.346 10 Y C 0.028 176.161 175.900 0.389 0.000 1.018 10 Y CA -0.722 57.546 58.100 0.280 0.000 1.050 10 Y CB 2.467 41.054 38.460 0.212 0.000 1.280 10 Y HN 0.422 nan 8.280 nan 0.000 0.474 11 S N 1.666 117.654 115.700 0.480 0.000 2.541 11 S HA 0.734 5.205 4.470 0.001 0.000 0.280 11 S C -1.876 172.906 174.600 0.302 0.000 1.112 11 S CA -0.618 57.726 58.200 0.239 0.000 0.925 11 S CB 0.537 63.792 63.200 0.091 0.000 1.067 11 S HN 0.659 nan 8.310 nan 0.000 0.479 12 W N 2.213 123.457 121.300 -0.092 0.000 2.962 12 W HA 0.884 5.545 4.660 0.002 0.000 0.341 12 W C -0.997 175.453 176.519 -0.115 0.000 1.155 12 W CA -0.791 56.519 57.345 -0.058 0.000 1.165 12 W CB 0.858 30.297 29.460 -0.035 0.000 1.435 12 W HN 0.540 nan 8.180 nan 0.000 0.546 13 S N 0.484 116.127 115.700 -0.094 0.000 2.651 13 S HA 0.764 5.234 4.470 0.001 0.000 0.279 13 S C -0.831 173.768 174.600 -0.001 0.000 1.148 13 S CA -0.827 57.265 58.200 -0.180 0.000 0.837 13 S CB 1.891 65.009 63.200 -0.136 0.000 1.138 13 S HN 0.640 nan 8.310 nan 0.000 0.478 14 T N -0.580 114.002 114.554 0.046 0.000 2.893 14 T HA 0.727 5.078 4.350 0.001 0.000 0.291 14 T C -0.916 173.942 174.700 0.263 0.000 1.028 14 T CA -0.589 61.616 62.100 0.175 0.000 0.995 14 T CB 1.043 70.010 68.868 0.165 0.000 1.051 14 T HN 0.363 nan 8.240 nan 0.000 0.470 15 F N 2.438 122.437 119.950 0.082 0.000 2.375 15 F HA 0.496 5.025 4.527 0.003 0.000 0.333 15 F C 0.411 176.287 175.800 0.127 0.000 1.104 15 F CA -1.046 56.949 58.000 -0.007 0.000 1.149 15 F CB 0.932 39.923 39.000 -0.016 0.000 1.190 15 F HN 0.825 nan 8.300 nan 0.000 0.533 16 N N 6.698 124.856 118.700 -0.903 0.000 2.531 16 N HA 0.306 5.047 4.740 0.001 0.000 0.268 16 N C -2.487 172.315 175.510 -1.180 0.000 1.023 16 N CA -1.836 50.818 53.050 -0.660 0.000 0.896 16 N CB 2.167 40.197 38.487 -0.763 0.000 1.233 16 N HN 0.230 nan 8.380 nan 0.000 0.512 17 P HA -0.072 nan 4.420 nan 0.000 0.223 17 P C 0.957 178.150 177.300 -0.179 0.000 1.144 17 P CA 0.769 63.681 63.100 -0.314 0.000 0.783 17 P CB 0.288 32.015 31.700 0.045 0.000 0.771 18 A N 0.217 122.929 122.820 -0.180 0.000 1.835 18 A HA -0.118 4.202 4.320 0.001 0.000 0.215 18 A C 1.457 178.980 177.584 -0.102 0.000 1.199 18 A CA 1.375 53.358 52.037 -0.090 0.000 0.615 18 A CB -0.646 18.330 19.000 -0.040 0.000 0.838 18 A HN -0.007 nan 8.150 nan 0.000 0.444 19 R N 1.136 121.544 120.500 -0.153 0.000 3.785 19 R HA 0.176 4.516 4.340 0.001 0.000 0.255 19 R C -0.794 175.440 176.300 -0.110 0.000 1.485 19 R CA -0.725 55.323 56.100 -0.086 0.000 1.555 19 R CB -0.954 29.355 30.300 0.015 0.000 1.362 19 R HN 0.446 nan 8.270 nan 0.000 0.702 20 N N 2.048 120.716 118.700 -0.054 0.000 3.005 20 N HA -0.205 4.536 4.740 0.001 0.000 0.287 20 N C 0.305 175.901 175.510 0.145 0.000 1.057 20 N CA 1.147 54.273 53.050 0.126 0.000 0.885 20 N CB -0.693 37.937 38.487 0.239 0.000 0.904 20 N HN 0.578 nan 8.380 nan 0.000 0.615 21 I N -4.050 116.429 120.570 -0.150 0.000 3.354 21 I HA 0.523 4.694 4.170 0.001 0.000 0.316 21 I C -0.628 175.220 176.117 -0.449 0.000 1.182 21 I CA -1.150 60.017 61.300 -0.221 0.000 0.942 21 I CB 1.870 39.731 38.000 -0.231 0.000 1.299 21 I HN -0.340 nan 8.210 nan 0.000 0.473 22 D N 0.966 121.072 120.400 -0.490 0.000 2.228 22 D HA 0.486 5.126 4.640 0.001 0.000 0.247 22 D C -1.337 174.629 176.300 -0.556 0.000 0.995 22 D CA 0.056 53.777 54.000 -0.465 0.000 0.903 22 D CB 1.942 42.554 40.800 -0.314 0.000 1.205 22 D HN 0.253 nan 8.370 nan 0.000 0.459 23 F N 1.324 121.135 119.950 -0.232 0.000 2.410 23 F HA 0.298 4.824 4.527 -0.001 0.000 0.349 23 F C 0.794 176.370 175.800 -0.372 0.000 1.117 23 F CA -0.709 57.125 58.000 -0.276 0.000 1.104 23 F CB 0.745 39.591 39.000 -0.258 0.000 1.122 23 F HN -0.120 nan 8.300 nan 0.000 0.483 24 N N 1.852 120.376 118.700 -0.293 0.000 2.342 24 N HA 0.469 5.210 4.740 0.001 0.000 0.293 24 N C -0.070 174.879 175.510 -0.934 0.000 1.026 24 N CA -0.496 52.186 53.050 -0.614 0.000 0.857 24 N CB 2.250 40.395 38.487 -0.571 0.000 1.256 24 N HN 0.772 nan 8.380 nan 0.000 0.484 25 G N 0.532 108.516 108.800 -1.361 0.000 2.437 25 G HA2 0.707 4.668 3.960 0.001 0.000 0.319 25 G HA3 0.707 4.668 3.960 0.001 0.000 0.319 25 G C -1.138 172.780 174.900 -1.636 0.000 1.158 25 G CA -0.277 43.898 45.100 -1.542 0.000 0.899 25 G HN 0.332 nan 8.290 nan 0.000 0.502 26 F N -0.292 119.479 119.950 -0.299 0.000 2.576 26 F HA 0.710 5.238 4.527 0.001 0.000 0.313 26 F C 0.348 176.380 175.800 0.387 0.000 1.078 26 F CA -0.930 57.137 58.000 0.113 0.000 0.921 26 F CB 2.673 41.726 39.000 0.089 0.000 1.232 26 F HN 0.659 nan 8.300 nan 0.000 0.459 27 A N 1.736 124.943 122.820 0.645 0.000 2.356 27 A HA 0.631 4.951 4.320 0.001 0.000 0.310 27 A C -2.317 175.585 177.584 0.529 0.000 1.075 27 A CA -0.514 51.829 52.037 0.510 0.000 0.746 27 A CB 0.871 20.085 19.000 0.356 0.000 1.221 27 A HN 0.749 nan 8.150 nan 0.000 0.443 28 W N 5.368 126.802 121.300 0.224 0.000 2.318 28 W HA 0.577 5.237 4.660 0.001 0.000 0.315 28 W C -1.384 175.216 176.519 0.135 0.000 1.033 28 W CA -1.630 55.816 57.345 0.169 0.000 1.275 28 W CB 0.750 30.285 29.460 0.124 0.000 1.250 28 W HN 0.426 nan 8.180 nan 0.000 0.421 29 I N 7.497 128.202 120.570 0.225 0.000 2.325 29 I HA 0.363 4.534 4.170 0.001 0.000 0.291 29 I C 0.157 176.166 176.117 -0.181 0.000 1.019 29 I CA -0.637 60.673 61.300 0.017 0.000 1.302 29 I CB 0.474 38.551 38.000 0.129 0.000 1.401 29 I HN 0.386 nan 8.210 nan 0.000 0.485 30 R N 6.536 126.867 120.500 -0.282 0.000 2.651 30 R HA 0.373 4.713 4.340 0.001 0.000 0.278 30 R C -1.994 174.201 176.300 -0.175 0.000 1.010 30 R CA -1.377 54.528 56.100 -0.326 0.000 0.896 30 R CB 1.723 31.667 30.300 -0.593 0.000 1.211 30 R HN 0.194 nan 8.270 nan 0.000 0.456 31 P HA -0.167 nan 4.420 nan 0.000 0.218 31 P C 0.171 177.426 177.300 -0.074 0.000 1.148 31 P CA 1.229 64.287 63.100 -0.070 0.000 0.822 31 P CB 0.382 32.055 31.700 -0.045 0.000 0.784 32 E N -1.078 119.063 120.200 -0.098 0.000 2.427 32 E HA 0.280 4.631 4.350 0.001 0.000 0.196 32 E C 0.835 177.395 176.600 -0.067 0.000 1.028 32 E CA 0.595 56.950 56.400 -0.074 0.000 0.864 32 E CB -0.299 29.355 29.700 -0.076 0.000 0.813 32 E HN 0.193 nan 8.360 nan 0.000 0.514 33 G N 0.541 109.284 108.800 -0.096 0.000 2.380 33 G HA2 -0.053 3.907 3.960 0.001 0.000 0.250 33 G HA3 -0.053 3.907 3.960 0.001 0.000 0.250 33 G C -1.231 173.618 174.900 -0.085 0.000 1.578 33 G CA -1.140 43.924 45.100 -0.060 0.000 0.974 33 G HN -0.071 nan 8.290 nan 0.000 0.680 34 N N 0.685 119.349 118.700 -0.060 0.000 2.525 34 N HA 0.523 5.264 4.740 0.001 0.000 0.271 34 N C 0.311 175.854 175.510 0.055 0.000 1.194 34 N CA -0.132 52.888 53.050 -0.049 0.000 0.964 34 N CB 1.089 39.549 38.487 -0.045 0.000 1.126 34 N HN 0.432 nan 8.380 nan 0.000 0.452 35 I N 2.394 123.036 120.570 0.120 0.000 2.418 35 I HA 0.350 4.520 4.170 0.001 0.000 0.287 35 I C -0.026 176.261 176.117 0.284 0.000 1.008 35 I CA -0.405 61.044 61.300 0.248 0.000 1.104 35 I CB 1.031 39.228 38.000 0.328 0.000 1.264 35 I HN 0.201 nan 8.210 nan 0.000 0.438 36 L N 6.498 127.881 121.223 0.267 0.000 2.334 36 L HA 0.631 4.972 4.340 0.001 0.000 0.275 36 L C -0.342 176.702 176.870 0.290 0.000 1.036 36 L CA -0.743 54.282 54.840 0.308 0.000 0.807 36 L CB 2.094 44.324 42.059 0.284 0.000 1.231 36 L HN 0.394 nan 8.230 nan 0.000 0.438 37 I N 1.541 122.291 120.570 0.300 0.000 2.436 37 I HA 0.244 4.415 4.170 0.001 0.000 0.289 37 I C -0.722 175.505 176.117 0.182 0.000 1.010 37 I CA -0.596 60.855 61.300 0.251 0.000 1.098 37 I CB 1.793 39.963 38.000 0.282 0.000 1.266 37 I HN 0.572 nan 8.210 nan 0.000 0.434 38 D N 4.737 125.231 120.400 0.157 0.000 2.704 38 D HA -0.131 4.510 4.640 0.001 0.000 0.232 38 D C -2.261 173.988 176.300 -0.085 0.000 1.183 38 D CA 0.471 54.516 54.000 0.075 0.000 0.647 38 D CB -0.839 40.033 40.800 0.120 0.000 1.013 38 D HN 0.283 nan 8.370 nan 0.000 0.415 39 P HA 0.090 nan 4.420 nan 0.000 0.276 39 P C 0.566 177.862 177.300 -0.006 0.000 1.253 39 P CA -0.458 62.660 63.100 0.029 0.000 0.766 39 P CB 1.177 33.081 31.700 0.340 0.000 0.845 40 V N 1.782 121.582 119.914 -0.190 0.000 3.385 40 V HA 0.563 4.684 4.120 0.001 0.000 0.301 40 V C 0.611 176.859 176.094 0.257 0.000 1.082 40 V CA -0.884 61.369 62.300 -0.079 0.000 1.085 40 V CB -0.582 31.104 31.823 -0.228 0.000 1.152 40 V HN 0.646 nan 8.190 nan 0.000 0.465 41 A N 1.728 124.664 122.820 0.193 0.000 2.540 41 A HA 0.454 4.775 4.320 0.001 0.000 0.239 41 A C -0.049 177.713 177.584 0.297 0.000 1.061 41 A CA -0.180 51.990 52.037 0.222 0.000 0.758 41 A CB -0.701 18.389 19.000 0.149 0.000 0.991 41 A HN 0.847 nan 8.150 nan 0.000 0.502 42 L N 2.908 124.168 121.223 0.062 0.000 2.292 42 L HA 0.321 4.661 4.340 0.001 0.000 0.284 42 L C 1.138 177.999 176.870 -0.014 0.000 1.065 42 L CA -0.345 54.329 54.840 -0.277 0.000 0.806 42 L CB 1.459 42.929 42.059 -0.980 0.000 1.175 42 L HN 0.932 nan 8.230 nan 0.000 0.431 43 S N 1.283 116.995 115.700 0.020 0.000 2.608 43 S HA 0.043 4.514 4.470 0.001 0.000 0.261 43 S C 0.893 175.614 174.600 0.203 0.000 1.314 43 S CA -0.357 57.922 58.200 0.132 0.000 0.992 43 S CB 0.844 64.122 63.200 0.130 0.000 0.935 43 S HN 0.694 nan 8.310 nan 0.000 0.564 44 N N 0.957 119.777 118.700 0.200 0.000 2.069 44 N HA -0.265 4.476 4.740 0.001 0.000 0.191 44 N C 1.834 177.444 175.510 0.167 0.000 1.031 44 N CA 2.155 55.318 53.050 0.189 0.000 0.852 44 N CB -0.815 37.739 38.487 0.111 0.000 1.018 44 N HN 0.856 nan 8.380 nan 0.000 0.423 45 H N 0.078 119.187 119.070 0.066 0.000 2.352 45 H HA -0.111 4.445 4.556 0.001 0.000 0.299 45 H C 0.683 176.030 175.328 0.031 0.000 1.097 45 H CA 1.911 57.982 56.048 0.039 0.000 1.311 45 H CB -0.218 29.556 29.762 0.021 0.000 1.377 45 H HN 0.293 nan 8.280 nan 0.000 0.504 46 D N -0.027 120.412 120.400 0.067 0.000 2.117 46 D HA -0.146 4.495 4.640 0.001 0.000 0.198 46 D C 2.234 178.376 176.300 -0.263 0.000 0.982 46 D CA 0.806 54.723 54.000 -0.138 0.000 0.828 46 D CB -0.837 39.779 40.800 -0.307 0.000 0.967 46 D HN 0.480 nan 8.370 nan 0.000 0.464 47 W N 1.620 122.799 121.300 -0.202 0.000 2.358 47 W HA -0.101 4.559 4.660 0.000 0.000 0.303 47 W C 2.519 178.933 176.519 -0.176 0.000 1.208 47 W CA 0.765 57.996 57.345 -0.189 0.000 1.274 47 W CB 0.000 29.380 29.460 -0.134 0.000 1.138 47 W HN -0.047 nan 8.180 nan 0.000 0.515 48 K N -1.034 119.408 120.400 0.070 0.000 2.057 48 K HA -0.236 4.084 4.320 0.001 0.000 0.207 48 K C 1.798 178.369 176.600 -0.048 0.000 1.049 48 K CA 1.665 57.944 56.287 -0.013 0.000 0.931 48 K CB -0.650 31.810 32.500 -0.067 0.000 0.714 48 K HN 0.376 nan 8.250 nan 0.000 0.440 49 H N 0.364 119.248 119.070 -0.310 0.000 2.321 49 H HA -0.126 4.430 4.556 0.001 0.000 0.300 49 H C 2.242 177.413 175.328 -0.262 0.000 1.087 49 H CA 1.140 56.993 56.048 -0.324 0.000 1.319 49 H CB 0.159 29.649 29.762 -0.452 0.000 1.379 49 H HN 0.041 nan 8.280 nan 0.000 0.501 50 L N 1.486 122.534 121.223 -0.292 0.000 2.046 50 L HA -0.163 4.177 4.340 0.001 0.000 0.208 50 L C 2.099 178.879 176.870 -0.151 0.000 1.077 50 L CA 1.748 56.380 54.840 -0.346 0.000 0.747 50 L CB -0.489 41.298 42.059 -0.453 0.000 0.896 50 L HN 0.331 nan 8.230 nan 0.000 0.432 51 E N -0.783 119.400 120.200 -0.028 0.000 2.077 51 E HA -0.212 4.139 4.350 0.001 0.000 0.193 51 E C 2.207 178.801 176.600 -0.010 0.000 0.989 51 E CA 1.472 57.883 56.400 0.018 0.000 0.800 51 E CB -0.233 29.501 29.700 0.057 0.000 0.746 51 E HN 0.724 nan 8.360 nan 0.000 0.452 52 S N 0.865 116.559 115.700 -0.010 0.000 2.419 52 S HA -0.091 4.379 4.470 0.001 0.000 0.233 52 S C 1.913 176.509 174.600 -0.007 0.000 1.016 52 S CA 0.683 58.886 58.200 0.005 0.000 0.974 52 S CB -0.297 62.923 63.200 0.033 0.000 0.786 52 S HN 0.176 nan 8.310 nan 0.000 0.492 53 L N 0.870 122.058 121.223 -0.058 0.000 2.599 53 L HA 0.325 4.665 4.340 0.001 0.000 0.230 53 L C 1.804 178.632 176.870 -0.070 0.000 1.141 53 L CA 0.447 55.234 54.840 -0.088 0.000 0.877 53 L CB -0.298 41.626 42.059 -0.226 0.000 1.009 53 L HN 0.651 nan 8.230 nan 0.000 0.447 54 G N -1.220 107.549 108.800 -0.052 0.000 2.175 54 G HA2 0.010 3.970 3.960 0.001 0.000 0.182 54 G HA3 0.010 3.970 3.960 0.001 0.000 0.182 54 G C 0.608 175.493 174.900 -0.025 0.000 1.003 54 G CA -0.317 44.763 45.100 -0.034 0.000 0.666 54 G HN 0.719 nan 8.290 nan 0.000 0.506 55 G N -1.880 106.901 108.800 -0.032 0.000 2.542 55 G HA2 0.191 4.152 3.960 0.001 0.000 0.235 55 G HA3 0.191 4.152 3.960 0.001 0.000 0.235 55 G C -0.213 174.672 174.900 -0.024 0.000 1.286 55 G CA 0.315 45.414 45.100 -0.002 0.000 0.904 55 G HN 1.638 nan 8.290 nan 0.000 0.577 56 V N -0.203 119.717 119.914 0.011 0.000 2.623 56 V HA 0.567 4.688 4.120 0.001 0.000 0.304 56 V C 0.871 176.969 176.094 0.007 0.000 1.054 56 V CA -0.024 62.281 62.300 0.009 0.000 0.882 56 V CB 1.449 33.281 31.823 0.015 0.000 1.002 56 V HN 1.050 nan 8.190 nan 0.000 0.424 57 V N 1.986 121.899 119.914 -0.001 0.000 3.048 57 V HA 0.276 4.397 4.120 0.001 0.000 0.241 57 V C -0.120 175.827 176.094 -0.245 0.000 1.129 57 V CA 0.704 62.943 62.300 -0.102 0.000 1.128 57 V CB 0.484 32.265 31.823 -0.071 0.000 0.849 57 V HN 0.794 nan 8.190 nan 0.000 0.475 58 W N -0.759 120.557 121.300 0.027 0.000 2.915 58 W HA 0.706 5.367 4.660 0.000 0.000 0.337 58 W C -0.961 175.591 176.519 0.056 0.000 1.102 58 W CA -0.424 56.941 57.345 0.034 0.000 1.224 58 W CB 1.733 31.212 29.460 0.031 0.000 1.416 58 W HN -0.142 nan 8.180 nan 0.000 0.503 59 I N 3.521 124.311 120.570 0.367 0.000 2.406 59 I HA 0.401 4.572 4.170 0.001 0.000 0.290 59 I C -0.626 175.644 176.117 0.254 0.000 0.999 59 I CA -1.164 60.296 61.300 0.266 0.000 1.124 59 I CB 1.325 39.443 38.000 0.197 0.000 1.289 59 I HN -0.051 nan 8.210 nan 0.000 0.441 60 V N 7.348 127.380 119.914 0.196 0.000 2.435 60 V HA 0.453 4.573 4.120 0.001 0.000 0.290 60 V C -0.080 176.098 176.094 0.140 0.000 1.030 60 V CA -0.550 61.821 62.300 0.118 0.000 0.881 60 V CB 1.827 33.691 31.823 0.068 0.000 0.983 60 V HN 0.467 nan 8.190 nan 0.000 0.445 61 L N 4.234 125.535 121.223 0.130 0.000 2.313 61 L HA 0.407 4.748 4.340 0.001 0.000 0.283 61 L C 1.449 178.426 176.870 0.179 0.000 1.013 61 L CA -0.392 54.571 54.840 0.206 0.000 0.816 61 L CB 2.030 44.288 42.059 0.331 0.000 1.236 61 L HN 0.846 nan 8.230 nan 0.000 0.419 62 T N -0.756 113.907 114.554 0.182 0.000 2.985 62 T HA 0.024 4.375 4.350 0.001 0.000 0.266 62 T C 0.469 175.240 174.700 0.118 0.000 1.076 62 T CA 0.755 62.925 62.100 0.117 0.000 1.135 62 T CB -0.302 68.617 68.868 0.084 0.000 0.890 62 T HN 0.781 nan 8.240 nan 0.000 0.480 63 N N -0.602 118.204 118.700 0.178 0.000 2.961 63 N HA 0.303 5.044 4.740 0.001 0.000 0.245 63 N C 0.689 176.350 175.510 0.252 0.000 1.404 63 N CA -0.171 52.995 53.050 0.194 0.000 0.880 63 N CB 0.864 39.359 38.487 0.014 0.000 1.461 63 N HN -0.072 nan 8.380 nan 0.000 0.510 64 S N -0.948 114.870 115.700 0.197 0.000 2.419 64 S HA -0.185 4.285 4.470 0.001 0.000 0.235 64 S C 0.631 175.160 174.600 -0.118 0.000 1.019 64 S CA 1.292 59.389 58.200 -0.171 0.000 0.982 64 S CB -0.502 62.556 63.200 -0.236 0.000 0.789 64 S HN 0.636 nan 8.310 nan 0.000 0.490 65 D N 0.920 121.306 120.400 -0.023 0.000 2.363 65 D HA -0.005 4.636 4.640 0.001 0.000 0.220 65 D C 0.836 177.242 176.300 0.178 0.000 0.994 65 D CA 0.753 54.767 54.000 0.023 0.000 0.890 65 D CB -0.296 40.512 40.800 0.013 0.000 0.906 65 D HN 0.684 nan 8.370 nan 0.000 0.530 66 H N -0.009 119.059 119.070 -0.005 0.000 2.505 66 H HA 0.075 4.631 4.556 0.000 0.000 0.286 66 H C 2.003 177.345 175.328 0.022 0.000 1.072 66 H CA -0.346 55.706 56.048 0.007 0.000 1.141 66 H CB 0.879 30.669 29.762 0.046 0.000 1.550 66 H HN -0.029 nan 8.280 nan 0.000 0.547 67 V N -1.077 118.893 119.914 0.092 0.000 2.392 67 V HA -0.248 3.873 4.120 0.001 0.000 0.249 67 V C 1.524 177.642 176.094 0.041 0.000 1.059 67 V CA 1.129 63.468 62.300 0.065 0.000 1.051 67 V CB -0.421 31.381 31.823 -0.035 0.000 0.658 67 V HN 0.444 nan 8.190 nan 0.000 0.455 68 R N 0.112 120.602 120.500 -0.018 0.000 3.793 68 R HA -0.268 4.073 4.340 0.001 0.000 0.464 68 R C 1.501 177.799 176.300 -0.004 0.000 0.241 68 R CA 1.878 57.942 56.100 -0.059 0.000 1.464 68 R CB -2.076 28.159 30.300 -0.108 0.000 0.954 68 R HN 0.536 nan 8.270 nan 0.000 0.583 69 S N 0.395 116.113 115.700 0.030 0.000 2.614 69 S HA 0.288 4.759 4.470 0.001 0.000 0.230 69 S C 1.103 175.767 174.600 0.106 0.000 0.952 69 S CA 0.247 58.493 58.200 0.077 0.000 0.949 69 S CB 0.852 64.117 63.200 0.109 0.000 0.786 69 S HN 0.578 nan 8.310 nan 0.000 0.478 70 A N 2.287 125.170 122.820 0.105 0.000 1.902 70 A HA -0.156 4.165 4.320 0.001 0.000 0.217 70 A C 2.088 179.748 177.584 0.126 0.000 1.181 70 A CA 1.754 53.868 52.037 0.128 0.000 0.623 70 A CB -0.429 18.659 19.000 0.147 0.000 0.818 70 A HN 0.355 nan 8.150 nan 0.000 0.443 71 K N 0.182 120.649 120.400 0.112 0.000 2.057 71 K HA -0.150 4.171 4.320 0.001 0.000 0.207 71 K C 1.696 178.353 176.600 0.095 0.000 1.049 71 K CA 2.015 58.364 56.287 0.103 0.000 0.931 71 K CB -0.360 32.193 32.500 0.087 0.000 0.714 71 K HN 0.420 nan 8.250 nan 0.000 0.440 72 E N 0.271 120.532 120.200 0.101 0.000 2.077 72 E HA -0.100 4.251 4.350 0.001 0.000 0.193 72 E C 2.015 178.714 176.600 0.166 0.000 0.989 72 E CA 1.533 58.000 56.400 0.113 0.000 0.800 72 E CB -0.230 29.547 29.700 0.128 0.000 0.746 72 E HN 0.373 nan 8.360 nan 0.000 0.452 73 I N 0.434 121.131 120.570 0.211 0.000 2.315 73 I HA -0.244 3.927 4.170 0.001 0.000 0.248 73 I C 2.236 178.471 176.117 0.198 0.000 1.117 73 I CA 1.025 62.504 61.300 0.299 0.000 1.404 73 I CB -0.294 37.815 38.000 0.182 0.000 1.071 73 I HN 0.080 nan 8.210 nan 0.000 0.419 74 A N 0.417 123.311 122.820 0.123 0.000 1.933 74 A HA -0.217 4.104 4.320 0.001 0.000 0.218 74 A C 1.885 179.480 177.584 0.019 0.000 1.175 74 A CA 1.875 53.955 52.037 0.072 0.000 0.628 74 A CB -0.506 18.545 19.000 0.084 0.000 0.814 74 A HN 0.327 nan 8.150 nan 0.000 0.444 75 D N -0.485 119.928 120.400 0.021 0.000 2.264 75 D HA -0.077 4.564 4.640 0.001 0.000 0.208 75 D C 1.670 177.915 176.300 -0.093 0.000 0.966 75 D CA 0.837 54.819 54.000 -0.030 0.000 0.864 75 D CB -0.073 40.720 40.800 -0.013 0.000 0.933 75 D HN 0.406 nan 8.370 nan 0.000 0.499 76 Q N -0.262 119.489 119.800 -0.082 0.000 2.356 76 Q HA 0.094 4.435 4.340 0.001 0.000 0.205 76 Q C 0.963 176.828 176.000 -0.225 0.000 0.901 76 Q CA 0.327 56.014 55.803 -0.193 0.000 0.938 76 Q CB 1.055 29.629 28.738 -0.273 0.000 1.081 76 Q HN 0.406 nan 8.270 nan 0.000 0.517 77 T N -4.131 110.316 114.554 -0.178 0.000 2.626 77 T HA 0.415 4.765 4.350 0.001 0.000 0.279 77 T C -0.283 174.183 174.700 -0.391 0.000 0.983 77 T CA -0.603 61.354 62.100 -0.238 0.000 1.059 77 T CB 0.369 69.245 68.868 0.015 0.000 1.396 77 T HN -0.069 nan 8.240 nan 0.000 0.519 78 Y N 0.016 120.304 120.300 -0.020 0.000 2.681 78 Y HA 0.453 5.004 4.550 0.001 0.000 0.267 78 Y C 1.502 177.344 175.900 -0.096 0.000 1.166 78 Y CA -0.719 57.347 58.100 -0.056 0.000 1.209 78 Y CB 0.045 38.465 38.460 -0.066 0.000 1.161 78 Y HN 0.702 nan 8.280 nan 0.000 0.534 79 T N 1.485 116.050 114.554 0.017 0.000 2.926 79 T HA 0.171 4.522 4.350 0.001 0.000 0.307 79 T C 0.265 174.888 174.700 -0.127 0.000 1.059 79 T CA -0.210 61.849 62.100 -0.068 0.000 1.122 79 T CB 0.424 69.287 68.868 -0.007 0.000 0.972 79 T HN 0.199 nan 8.240 nan 0.000 0.545 80 K N 2.974 123.167 120.400 -0.343 0.000 2.090 80 K HA 0.597 4.918 4.320 0.001 0.000 0.249 80 K C -0.503 176.039 176.600 -0.097 0.000 0.995 80 K CA -0.682 55.368 56.287 -0.395 0.000 0.914 80 K CB 1.155 33.027 32.500 -1.047 0.000 1.057 80 K HN 0.522 nan 8.250 nan 0.000 0.462 81 I N 1.193 121.794 120.570 0.053 0.000 2.498 81 I HA 0.375 4.546 4.170 0.001 0.000 0.290 81 I C -0.742 175.435 176.117 0.100 0.000 1.032 81 I CA -0.859 60.529 61.300 0.146 0.000 1.073 81 I CB 2.064 40.102 38.000 0.062 0.000 1.251 81 I HN 0.571 nan 8.210 nan 0.000 0.426 82 A N 4.227 127.107 122.820 0.100 0.000 2.342 82 A HA 0.938 5.259 4.320 0.001 0.000 0.323 82 A C -0.189 177.250 177.584 -0.242 0.000 1.125 82 A CA -0.437 51.504 52.037 -0.160 0.000 0.785 82 A CB 1.499 20.366 19.000 -0.221 0.000 1.221 82 A HN 0.856 nan 8.150 nan 0.000 0.463 83 G N 0.669 109.198 108.800 -0.451 0.000 2.818 83 G HA2 0.776 4.737 3.960 0.001 0.000 0.286 83 G HA3 0.776 4.737 3.960 0.001 0.000 0.286 83 G C -3.315 171.544 174.900 -0.068 0.000 1.364 83 G CA -1.719 43.157 45.100 -0.374 0.000 0.938 83 G HN 0.463 nan 8.290 nan 0.000 0.490 84 P HA 0.168 nan 4.420 nan 0.000 0.282 84 P C 1.014 178.405 177.300 0.151 0.000 1.262 84 P CA -0.318 62.837 63.100 0.091 0.000 0.773 84 P CB 1.841 33.589 31.700 0.081 0.000 0.879 85 V N 3.857 123.847 119.914 0.125 0.000 2.469 85 V HA -0.267 3.854 4.120 0.001 0.000 0.251 85 V C 2.121 178.135 176.094 -0.133 0.000 1.064 85 V CA 2.679 64.984 62.300 0.009 0.000 1.066 85 V CB -1.178 30.668 31.823 0.037 0.000 0.667 85 V HN 0.635 nan 8.190 nan 0.000 0.461 86 A N -0.960 121.824 122.820 -0.059 0.000 2.121 86 A HA -0.125 4.195 4.320 0.001 0.000 0.218 86 A C 1.844 179.384 177.584 -0.072 0.000 1.154 86 A CA 1.535 53.535 52.037 -0.061 0.000 0.679 86 A CB -0.303 18.686 19.000 -0.019 0.000 0.795 86 A HN 0.723 nan 8.150 nan 0.000 0.458 87 E N -0.711 119.446 120.200 -0.070 0.000 2.558 87 E HA 0.009 4.360 4.350 0.001 0.000 0.205 87 E C 1.184 177.653 176.600 -0.218 0.000 1.006 87 E CA 0.138 56.539 56.400 0.002 0.000 0.961 87 E CB 0.258 30.134 29.700 0.293 0.000 1.044 87 E HN 0.826 nan 8.360 nan 0.000 0.465 88 K N 0.806 120.811 120.400 -0.658 0.000 2.211 88 K HA -0.091 4.230 4.320 0.001 0.000 0.203 88 K C 1.306 177.505 176.600 -0.668 0.000 1.050 88 K CA 1.031 56.478 56.287 -1.400 0.000 0.945 88 K CB 0.194 31.562 32.500 -1.886 0.000 0.732 88 K HN -0.089 nan 8.250 nan 0.000 0.451 89 E N 0.458 120.459 120.200 -0.332 0.000 2.371 89 E HA -0.073 4.278 4.350 0.001 0.000 0.194 89 E C 0.394 176.967 176.600 -0.044 0.000 1.012 89 E CA 1.046 57.351 56.400 -0.159 0.000 0.860 89 E CB 0.092 29.722 29.700 -0.116 0.000 0.811 89 E HN 0.667 nan 8.360 nan 0.000 0.502 90 N N 0.468 119.174 118.700 0.010 0.000 2.622 90 N HA 0.143 4.884 4.740 0.001 0.000 0.293 90 N C -0.885 174.716 175.510 0.152 0.000 1.788 90 N CA -0.405 52.687 53.050 0.070 0.000 0.860 90 N CB -0.402 38.105 38.487 0.034 0.000 1.388 90 N HN -0.104 nan 8.380 nan 0.000 0.496 91 F N 1.001 120.986 119.950 0.058 0.000 2.389 91 F HA 0.528 5.057 4.527 0.003 0.000 0.337 91 F C -1.282 174.601 175.800 0.138 0.000 1.112 91 F CA -1.682 56.401 58.000 0.139 0.000 1.192 91 F CB 2.032 41.224 39.000 0.319 0.000 1.185 91 F HN 0.077 nan 8.300 nan 0.000 0.552 92 P HA -0.011 nan 4.420 nan 0.000 0.222 92 P C -0.531 176.787 177.300 0.029 0.000 1.147 92 P CA 1.307 64.317 63.100 -0.151 0.000 0.790 92 P CB -0.073 31.463 31.700 -0.273 0.000 0.780 93 I N -7.249 113.427 120.570 0.176 0.000 3.074 93 I HA 0.451 4.622 4.170 0.001 0.000 0.310 93 I C -0.720 175.655 176.117 0.429 0.000 1.153 93 I CA -1.898 59.572 61.300 0.283 0.000 0.993 93 I CB 1.618 39.758 38.000 0.234 0.000 1.237 93 I HN -0.345 nan 8.210 nan 0.000 0.443 94 Y N 3.243 123.676 120.300 0.222 0.000 2.526 94 Y HA 0.405 4.955 4.550 0.001 0.000 0.330 94 Y C -0.599 175.356 175.900 0.092 0.000 1.156 94 Y CA 0.052 58.264 58.100 0.186 0.000 1.419 94 Y CB 0.655 39.184 38.460 0.114 0.000 1.250 94 Y HN 0.698 nan 8.280 nan 0.000 0.540 95 C N 7.066 125.928 119.300 -0.730 0.000 2.455 95 C HA 0.227 4.688 4.460 0.001 0.000 0.320 95 C C 1.042 175.338 174.990 -1.157 0.000 1.226 95 C CA -0.877 57.598 59.018 -0.905 0.000 1.569 95 C CB 1.455 28.342 27.740 -1.422 0.000 2.200 95 C HN 0.891 nan 8.230 nan 0.000 0.491 96 D N 0.452 120.484 120.400 -0.614 0.000 2.194 96 D HA -0.016 4.624 4.640 0.001 0.000 0.204 96 D C 0.819 176.940 176.300 -0.298 0.000 0.964 96 D CA 1.077 54.887 54.000 -0.316 0.000 0.846 96 D CB 0.537 41.311 40.800 -0.044 0.000 0.962 96 D HN 0.509 nan 8.370 nan 0.000 0.490 97 R N -0.458 119.790 120.500 -0.421 0.000 2.725 97 R HA 0.302 4.642 4.340 0.001 0.000 0.277 97 R C -1.893 173.971 176.300 -0.726 0.000 0.987 97 R CA -0.639 55.241 56.100 -0.367 0.000 0.901 97 R CB 1.702 31.958 30.300 -0.073 0.000 1.207 97 R HN -0.175 nan 8.270 nan 0.000 0.463 98 W N 4.800 126.042 121.300 -0.096 0.000 2.417 98 W HA 0.449 5.109 4.660 0.000 0.000 0.315 98 W C -0.568 175.883 176.519 -0.113 0.000 1.045 98 W CA -0.660 56.605 57.345 -0.134 0.000 1.221 98 W CB 1.245 30.630 29.460 -0.124 0.000 1.309 98 W HN 0.166 nan 8.180 nan 0.000 0.453 99 L N 3.288 124.554 121.223 0.073 0.000 2.325 99 L HA 0.615 4.956 4.340 0.001 0.000 0.279 99 L C 0.350 177.236 176.870 0.026 0.000 1.054 99 L CA -0.480 54.361 54.840 0.001 0.000 0.804 99 L CB 1.300 43.321 42.059 -0.065 0.000 1.200 99 L HN 0.321 nan 8.230 nan 0.000 0.436 100 S N 0.022 115.725 115.700 0.005 0.000 2.638 100 S HA 0.224 4.694 4.470 0.001 0.000 0.302 100 S C -0.910 173.684 174.600 -0.011 0.000 1.096 100 S CA -0.756 57.445 58.200 0.003 0.000 0.953 100 S CB 1.903 65.107 63.200 0.006 0.000 1.107 100 S HN 0.625 nan 8.310 nan 0.000 0.503 101 D N 0.284 120.678 120.400 -0.010 0.000 2.487 101 D HA 0.248 4.889 4.640 0.001 0.000 0.243 101 D C 1.116 177.407 176.300 -0.016 0.000 1.154 101 D CA 1.651 55.642 54.000 -0.015 0.000 0.876 101 D CB 0.463 41.255 40.800 -0.013 0.000 1.161 101 D HN 0.897 nan 8.370 nan 0.000 0.478 102 G N 3.710 112.499 108.800 -0.020 0.000 2.217 102 G HA2 -0.221 3.740 3.960 0.001 0.000 0.246 102 G HA3 -0.221 3.740 3.960 0.001 0.000 0.246 102 G C 0.222 175.109 174.900 -0.021 0.000 0.990 102 G CA 0.100 45.189 45.100 -0.018 0.000 0.627 102 G HN 0.592 nan 8.290 nan 0.000 0.522 103 D N 0.666 121.049 120.400 -0.027 0.000 2.368 103 D HA 0.486 5.127 4.640 0.001 0.000 0.240 103 D C 0.427 176.701 176.300 -0.044 0.000 1.169 103 D CA 0.356 54.334 54.000 -0.037 0.000 0.906 103 D CB 0.977 41.748 40.800 -0.050 0.000 1.187 103 D HN 0.457 nan 8.370 nan 0.000 0.435 104 E N 1.141 121.312 120.200 -0.049 0.000 2.279 104 E HA 0.124 4.474 4.350 0.001 0.000 0.252 104 E C 0.324 176.876 176.600 -0.079 0.000 0.894 104 E CA -0.511 55.863 56.400 -0.045 0.000 0.785 104 E CB 0.985 30.675 29.700 -0.017 0.000 1.237 104 E HN 0.186 nan 8.360 nan 0.000 0.418 105 L N 5.404 126.549 121.223 -0.130 0.000 1.994 105 L HA -0.022 4.319 4.340 0.001 0.000 0.208 105 L C 0.365 177.115 176.870 -0.200 0.000 1.071 105 L CA 1.865 56.544 54.840 -0.269 0.000 0.745 105 L CB 0.076 41.896 42.059 -0.399 0.000 0.892 105 L HN 0.434 nan 8.230 nan 0.000 0.431 106 V N -5.707 114.161 119.914 -0.077 0.000 3.102 106 V HA 0.618 4.738 4.120 0.001 0.000 0.312 106 V C -2.654 173.482 176.094 0.069 0.000 1.135 106 V CA -2.352 59.954 62.300 0.009 0.000 1.022 106 V CB 0.857 32.697 31.823 0.028 0.000 1.056 106 V HN -0.049 nan 8.190 nan 0.000 0.436 107 P HA 0.339 nan 4.420 nan 0.000 0.263 107 P C 0.933 178.332 177.300 0.164 0.000 1.195 107 P CA 1.986 65.139 63.100 0.089 0.000 0.762 107 P CB 0.616 32.358 31.700 0.071 0.000 0.799 108 G N 2.370 111.242 108.800 0.119 0.000 2.195 108 G HA2 -0.239 3.721 3.960 0.001 0.000 0.246 108 G HA3 -0.239 3.721 3.960 0.001 0.000 0.246 108 G C -0.269 174.668 174.900 0.061 0.000 0.984 108 G CA -0.270 44.898 45.100 0.115 0.000 0.633 108 G HN 0.563 nan 8.290 nan 0.000 0.525 109 L N 1.976 123.260 121.223 0.100 0.000 2.335 109 L HA 0.614 4.954 4.340 0.001 0.000 0.268 109 L C 0.196 177.061 176.870 -0.009 0.000 1.037 109 L CA -0.860 54.005 54.840 0.041 0.000 0.895 109 L CB 0.471 42.628 42.059 0.165 0.000 1.266 109 L HN 0.152 nan 8.230 nan 0.000 0.439 110 K N 2.918 123.297 120.400 -0.035 0.000 2.172 110 K HA 0.597 4.918 4.320 0.001 0.000 0.276 110 K C -0.520 176.053 176.600 -0.046 0.000 1.013 110 K CA -0.706 55.558 56.287 -0.038 0.000 0.913 110 K CB 2.101 34.580 32.500 -0.036 0.000 1.055 110 K HN 0.311 nan 8.250 nan 0.000 0.461 114 L N 2.124 123.340 121.223 -0.012 0.000 2.325 114 L HA 0.536 4.877 4.340 0.001 0.000 0.278 114 L C -0.377 176.487 176.870 -0.010 0.000 1.023 114 L CA -0.992 53.840 54.840 -0.014 0.000 0.811 114 L CB 1.314 43.362 42.059 -0.018 0.000 1.249 114 L HN 0.409 nan 8.230 nan 0.000 0.431 115 Q N 0.341 120.135 119.800 -0.010 0.000 2.301 115 Q HA 0.644 4.985 4.340 0.001 0.000 0.267 115 Q C 0.608 176.603 176.000 -0.008 0.000 1.035 115 Q CA 0.180 55.977 55.803 -0.008 0.000 0.856 115 Q CB 1.942 30.675 28.738 -0.009 0.000 1.337 115 Q HN 0.811 nan 8.270 nan 0.000 0.450 116 G N 0.144 108.940 108.800 -0.006 0.000 2.175 116 G HA2 -0.276 3.685 3.960 0.001 0.000 0.244 116 G HA3 -0.276 3.685 3.960 0.001 0.000 0.244 116 G C 0.558 175.455 174.900 -0.004 0.000 0.982 116 G CA 0.328 45.426 45.100 -0.004 0.000 0.641 116 G HN 0.606 nan 8.290 nan 0.000 0.527 117 S N 0.030 115.727 115.700 -0.005 0.000 2.625 117 S HA 0.444 4.915 4.470 0.001 0.000 0.262 117 S C 2.059 176.657 174.600 -0.003 0.000 1.223 117 S CA 0.787 58.984 58.200 -0.006 0.000 0.993 117 S CB 0.420 63.612 63.200 -0.013 0.000 1.051 117 S HN 0.673 nan 8.310 nan 0.000 0.562 118 K N -0.466 119.931 120.400 -0.005 0.000 2.288 118 K HA 0.023 4.344 4.320 0.001 0.000 0.201 118 K C 0.500 177.100 176.600 -0.000 0.000 1.048 118 K CA 0.929 57.215 56.287 -0.002 0.000 0.956 118 K CB -0.508 31.991 32.500 -0.001 0.000 0.746 118 K HN 0.549 nan 8.250 nan 0.000 0.461 119 T N -0.521 114.033 114.554 0.001 0.000 2.907 119 T HA 0.452 4.803 4.350 0.001 0.000 0.292 119 T C -2.970 171.738 174.700 0.013 0.000 1.043 119 T CA -2.398 59.710 62.100 0.013 0.000 1.003 119 T CB 2.215 71.100 68.868 0.028 0.000 1.084 119 T HN -0.123 nan 8.240 nan 0.000 0.483 120 P HA 0.370 nan 4.420 nan 0.000 0.278 120 P C 0.857 178.166 177.300 0.014 0.000 1.238 120 P CA 0.332 63.437 63.100 0.009 0.000 0.794 120 P CB 0.512 32.213 31.700 0.002 0.000 0.955 121 G N 1.046 109.849 108.800 0.006 0.000 2.305 121 G HA2 -0.293 3.668 3.960 0.001 0.000 0.287 121 G HA3 -0.293 3.668 3.960 0.001 0.000 0.287 121 G C 0.179 175.089 174.900 0.016 0.000 1.036 121 G CA 0.330 45.434 45.100 0.007 0.000 0.887 121 G HN 0.809 nan 8.290 nan 0.000 0.505 122 E N -0.394 119.813 120.200 0.012 0.000 2.465 122 E HA 0.272 4.623 4.350 0.001 0.000 0.260 122 E C 0.926 177.529 176.600 0.005 0.000 0.980 122 E CA -0.396 56.011 56.400 0.012 0.000 0.927 122 E CB 0.187 29.880 29.700 -0.011 0.000 0.934 122 E HN 0.439 nan 8.360 nan 0.000 0.459 123 L N 3.083 124.314 121.223 0.014 0.000 2.395 123 L HA 0.497 4.838 4.340 0.001 0.000 0.269 123 L C 0.191 177.058 176.870 -0.005 0.000 1.133 123 L CA -0.608 54.235 54.840 0.005 0.000 0.812 123 L CB 1.226 43.293 42.059 0.013 0.000 1.125 123 L HN 0.579 nan 8.230 nan 0.000 0.452 124 A N 3.970 126.779 122.820 -0.019 0.000 2.374 124 A HA 0.861 5.181 4.320 0.001 0.000 0.317 124 A C -0.916 176.644 177.584 -0.041 0.000 1.094 124 A CA -0.575 51.443 52.037 -0.033 0.000 0.765 124 A CB 1.388 20.362 19.000 -0.043 0.000 1.268 124 A HN 0.634 nan 8.150 nan 0.000 0.438 125 L N 1.485 122.674 121.223 -0.056 0.000 2.346 125 L HA 0.564 4.905 4.340 0.001 0.000 0.276 125 L C -1.074 175.739 176.870 -0.095 0.000 1.006 125 L CA -0.809 53.991 54.840 -0.067 0.000 0.817 125 L CB 1.838 43.863 42.059 -0.057 0.000 1.272 125 L HN 0.611 nan 8.230 nan 0.000 0.421 126 L N 4.265 125.433 121.223 -0.092 0.000 2.294 126 L HA 0.478 4.819 4.340 0.001 0.000 0.283 126 L C -0.884 175.904 176.870 -0.137 0.000 1.015 126 L CA -0.099 54.678 54.840 -0.106 0.000 0.831 126 L CB 1.365 43.377 42.059 -0.078 0.000 1.217 126 L HN 0.509 nan 8.230 nan 0.000 0.420 127 L N 5.388 126.491 121.223 -0.200 0.000 2.264 127 L HA 0.366 4.707 4.340 0.001 0.000 0.287 127 L C 0.245 176.956 176.870 -0.265 0.000 1.039 127 L CA -0.190 54.450 54.840 -0.332 0.000 0.829 127 L CB 0.073 41.821 42.059 -0.519 0.000 1.211 127 L HN 0.789 nan 8.230 nan 0.000 0.427 128 E N 3.917 124.002 120.200 -0.191 0.000 2.360 128 E HA -0.286 4.064 4.350 0.001 0.000 0.238 128 E C 0.320 176.876 176.600 -0.073 0.000 1.186 128 E CA 0.584 56.923 56.400 -0.101 0.000 0.719 128 E CB -0.610 29.036 29.700 -0.091 0.000 1.236 128 E HN 0.848 nan 8.360 nan 0.000 0.386 129 E N -3.751 116.407 120.200 -0.071 0.000 4.976 129 E HA -0.336 4.015 4.350 0.001 0.000 0.222 129 E C 1.358 177.925 176.600 -0.054 0.000 0.944 129 E CA 2.512 58.881 56.400 -0.053 0.000 1.778 129 E CB -1.948 27.733 29.700 -0.032 0.000 1.790 129 E HN 0.666 nan 8.360 nan 0.000 0.404 130 T N -2.294 112.230 114.554 -0.051 0.000 3.044 130 T HA 0.197 4.547 4.350 0.001 0.000 0.250 130 T C 0.777 175.456 174.700 -0.035 0.000 1.081 130 T CA 0.781 62.862 62.100 -0.032 0.000 1.040 130 T CB 0.342 69.209 68.868 -0.003 0.000 0.962 130 T HN 0.044 nan 8.240 nan 0.000 0.506 131 T N 2.733 117.252 114.554 -0.058 0.000 2.809 131 T HA 0.638 4.989 4.350 0.001 0.000 0.284 131 T C -1.257 173.365 174.700 -0.130 0.000 0.992 131 T CA -0.647 61.412 62.100 -0.068 0.000 0.957 131 T CB 1.795 70.662 68.868 -0.000 0.000 0.942 131 T HN 0.219 nan 8.240 nan 0.000 0.439 132 L N 4.868 126.003 121.223 -0.146 0.000 2.295 132 L HA 0.711 5.052 4.340 0.001 0.000 0.285 132 L C -1.244 175.507 176.870 -0.199 0.000 1.035 132 L CA -0.530 54.220 54.840 -0.150 0.000 0.806 132 L CB 0.682 42.666 42.059 -0.126 0.000 1.214 132 L HN 0.602 nan 8.230 nan 0.000 0.426 133 I N 4.113 124.567 120.570 -0.193 0.000 2.389 133 I HA 0.457 4.627 4.170 0.001 0.000 0.288 133 I C 0.028 176.065 176.117 -0.133 0.000 0.999 133 I CA -0.324 60.831 61.300 -0.242 0.000 1.129 133 I CB 1.895 39.734 38.000 -0.268 0.000 1.288 133 I HN 0.710 nan 8.210 nan 0.000 0.444 134 T N 1.289 115.776 114.554 -0.112 0.000 2.940 134 T HA 0.659 5.010 4.350 0.001 0.000 0.288 134 T C 0.690 175.407 174.700 0.030 0.000 1.033 134 T CA -0.384 61.688 62.100 -0.046 0.000 1.033 134 T CB 1.994 70.827 68.868 -0.058 0.000 1.079 134 T HN 0.606 nan 8.240 nan 0.000 0.496 135 G N 0.379 109.197 108.800 0.030 0.000 2.682 135 G HA2 0.166 4.126 3.960 0.001 0.000 0.221 135 G HA3 0.166 4.126 3.960 0.001 0.000 0.221 135 G C 0.596 175.505 174.900 0.014 0.000 1.386 135 G CA 0.230 45.367 45.100 0.062 0.000 0.909 135 G HN 0.714 nan 8.290 nan 0.000 0.558 136 D N -0.934 119.386 120.400 -0.134 0.000 2.531 136 D HA 0.088 4.728 4.640 0.001 0.000 0.263 136 D C 2.375 178.643 176.300 -0.054 0.000 1.057 136 D CA -0.248 53.693 54.000 -0.098 0.000 0.909 136 D CB 0.438 41.132 40.800 -0.176 0.000 1.236 136 D HN 0.093 nan 8.370 nan 0.000 0.494 137 L N 1.207 122.398 121.223 -0.053 0.000 2.042 137 L HA -0.049 4.291 4.340 0.001 0.000 0.210 137 L C 0.457 177.306 176.870 -0.036 0.000 1.076 137 L CA 1.404 56.223 54.840 -0.034 0.000 0.749 137 L CB 0.050 42.091 42.059 -0.030 0.000 0.893 137 L HN -0.252 nan 8.230 nan 0.000 0.432 138 V N 1.968 121.853 119.914 -0.048 0.000 2.398 138 V HA 0.497 4.618 4.120 0.001 0.000 0.286 138 V C 0.054 176.097 176.094 -0.085 0.000 1.026 138 V CA -0.566 61.697 62.300 -0.061 0.000 0.868 138 V CB 1.327 33.114 31.823 -0.060 0.000 0.982 138 V HN 0.527 nan 8.190 nan 0.000 0.443 139 R N 3.645 124.066 120.500 -0.132 0.000 2.844 139 R HA 0.937 5.278 4.340 0.001 0.000 0.264 139 R C -1.438 174.709 176.300 -0.254 0.000 1.077 139 R CA -0.957 55.014 56.100 -0.215 0.000 0.953 139 R CB 2.183 32.284 30.300 -0.332 0.000 1.272 139 R HN 0.704 nan 8.270 nan 0.000 0.447 140 A N 0.735 123.368 122.820 -0.312 0.000 2.684 140 A HA 0.452 4.772 4.320 0.001 0.000 0.289 140 A C -1.171 176.383 177.584 -0.048 0.000 1.139 140 A CA -0.775 51.172 52.037 -0.150 0.000 0.793 140 A CB 0.268 19.278 19.000 0.016 0.000 1.334 140 A HN 0.700 nan 8.150 nan 0.000 0.408 141 Y N 1.267 121.643 120.300 0.127 0.000 2.206 141 Y HA 0.114 4.665 4.550 0.002 0.000 0.292 141 Y C 1.575 177.621 175.900 0.244 0.000 1.123 141 Y CA 1.411 59.599 58.100 0.147 0.000 1.142 141 Y CB 0.081 38.582 38.460 0.068 0.000 1.006 141 Y HN 0.612 nan 8.280 nan 0.000 0.518 142 R N 1.715 122.402 120.500 0.311 0.000 2.216 142 R HA 0.514 4.855 4.340 0.001 0.000 0.332 142 R C -0.509 175.812 176.300 0.036 0.000 1.056 142 R CA -0.379 55.808 56.100 0.145 0.000 0.901 142 R CB 0.400 30.753 30.300 0.088 0.000 1.039 142 R HN 0.170 nan 8.270 nan 0.000 0.456 143 A N 3.055 125.739 122.820 -0.226 0.000 2.520 143 A HA 0.383 4.703 4.320 0.001 0.000 0.245 143 A C 1.233 178.670 177.584 -0.246 0.000 1.072 143 A CA 0.845 52.572 52.037 -0.516 0.000 0.761 143 A CB 0.052 18.334 19.000 -1.197 0.000 1.004 143 A HN 1.112 nan 8.150 nan 0.000 0.499 144 G N 1.283 109.997 108.800 -0.142 0.000 2.278 144 G HA2 0.111 4.071 3.960 0.001 0.000 0.210 144 G HA3 0.111 4.071 3.960 0.001 0.000 0.210 144 G C 0.750 175.615 174.900 -0.058 0.000 1.000 144 G CA 0.281 45.323 45.100 -0.097 0.000 0.635 144 G HN 1.941 nan 8.290 nan 0.000 0.495 145 G N -0.770 108.008 108.800 -0.038 0.000 3.108 145 G HA2 0.779 4.740 3.960 0.001 0.000 0.268 145 G HA3 0.779 4.740 3.960 0.001 0.000 0.268 145 G C -0.888 173.998 174.900 -0.024 0.000 1.361 145 G CA -0.919 44.165 45.100 -0.027 0.000 1.047 145 G HN 0.675 nan 8.290 nan 0.000 0.540 146 L N -0.419 120.788 121.223 -0.026 0.000 2.370 146 L HA 0.653 4.994 4.340 0.001 0.000 0.266 146 L C -0.444 176.416 176.870 -0.016 0.000 1.002 146 L CA -0.651 54.166 54.840 -0.037 0.000 0.818 146 L CB 2.537 44.564 42.059 -0.054 0.000 1.325 146 L HN 0.570 nan 8.230 nan 0.000 0.418 147 E N 1.547 121.732 120.200 -0.026 0.000 2.446 147 E HA 0.606 4.957 4.350 0.001 0.000 0.276 147 E C -1.321 175.275 176.600 -0.006 0.000 0.969 147 E CA -0.827 55.581 56.400 0.014 0.000 0.800 147 E CB 3.235 32.990 29.700 0.091 0.000 1.341 147 E HN 0.501 nan 8.360 nan 0.000 0.460 148 I N -1.715 118.875 120.570 0.034 0.000 2.863 148 I HA 0.461 4.631 4.170 0.001 0.000 0.311 148 I C -0.331 175.835 176.117 0.082 0.000 1.026 148 I CA -1.224 60.092 61.300 0.028 0.000 1.077 148 I CB 0.799 38.810 38.000 0.019 0.000 1.262 148 I HN 0.348 nan 8.210 nan 0.000 0.461 149 L N 3.340 124.602 121.223 0.065 0.000 2.529 149 L HA 0.131 4.472 4.340 0.001 0.000 0.287 149 L C -1.848 175.073 176.870 0.085 0.000 1.241 149 L CA -1.073 53.825 54.840 0.097 0.000 0.857 149 L CB -0.331 41.761 42.059 0.055 0.000 1.113 149 L HN 0.505 nan 8.230 nan 0.000 0.504 150 P HA 0.030 nan 4.420 nan 0.000 0.272 150 P C -0.302 177.016 177.300 0.031 0.000 1.230 150 P CA -0.384 62.745 63.100 0.050 0.000 0.788 150 P CB 0.683 32.400 31.700 0.029 0.000 0.949 151 D N 0.840 121.252 120.400 0.020 0.000 2.158 151 D HA -0.193 4.448 4.640 0.001 0.000 0.197 151 D C 1.704 178.010 176.300 0.011 0.000 0.995 151 D CA 1.426 55.434 54.000 0.013 0.000 0.846 151 D CB -0.250 40.554 40.800 0.008 0.000 0.941 151 D HN 0.578 nan 8.370 nan 0.000 0.456 152 E N 1.104 121.309 120.200 0.009 0.000 2.409 152 E HA -0.157 4.194 4.350 0.001 0.000 0.198 152 E C 1.003 177.609 176.600 0.010 0.000 1.024 152 E CA 0.724 57.129 56.400 0.007 0.000 0.861 152 E CB -0.232 29.470 29.700 0.004 0.000 0.788 152 E HN 0.246 nan 8.360 nan 0.000 0.521 153 K N 0.462 120.871 120.400 0.015 0.000 2.374 153 K HA 0.286 4.607 4.320 0.001 0.000 0.196 153 K C 0.763 177.370 176.600 0.012 0.000 1.023 153 K CA -0.126 56.171 56.287 0.016 0.000 1.103 153 K CB 0.563 33.079 32.500 0.027 0.000 0.848 153 K HN 0.070 nan 8.250 nan 0.000 0.528 157 K N 0.700 121.100 120.400 -0.000 0.000 2.097 157 K HA -0.166 4.154 4.320 0.001 0.000 0.206 157 K C 1.515 178.113 176.600 -0.002 0.000 1.049 157 K CA 1.798 58.085 56.287 0.000 0.000 0.933 157 K CB 0.241 32.742 32.500 0.002 0.000 0.717 157 K HN 0.445 nan 8.250 nan 0.000 0.442 158 Q N 0.988 120.786 119.800 -0.003 0.000 2.096 158 Q HA -0.177 4.164 4.340 0.001 0.000 0.204 158 Q C 1.779 177.776 176.000 -0.005 0.000 0.982 158 Q CA 2.035 57.836 55.803 -0.004 0.000 0.850 158 Q CB -0.132 28.604 28.738 -0.004 0.000 0.901 158 Q HN 0.471 nan 8.270 nan 0.000 0.422 159 K N -0.608 119.789 120.400 -0.005 0.000 2.148 159 K HA -0.049 4.271 4.320 0.001 0.000 0.204 159 K C 2.141 178.736 176.600 -0.007 0.000 1.050 159 K CA 1.361 57.645 56.287 -0.007 0.000 0.942 159 K CB -0.252 32.244 32.500 -0.006 0.000 0.724 159 K HN 0.252 nan 8.250 nan 0.000 0.446 160 V N 1.055 120.965 119.914 -0.006 0.000 2.295 160 V HA -0.229 3.891 4.120 0.001 0.000 0.246 160 V C 2.257 178.346 176.094 -0.008 0.000 1.049 160 V CA 1.524 63.819 62.300 -0.007 0.000 1.024 160 V CB -0.309 31.512 31.823 -0.004 0.000 0.648 160 V HN 0.076 nan 8.190 nan 0.000 0.447 161 V N 0.361 120.271 119.914 -0.007 0.000 2.332 161 V HA -0.272 3.849 4.120 0.001 0.000 0.248 161 V C 2.694 178.782 176.094 -0.010 0.000 1.055 161 V CA 2.025 64.320 62.300 -0.008 0.000 1.038 161 V CB -1.203 30.616 31.823 -0.006 0.000 0.651 161 V HN 0.565 nan 8.190 nan 0.000 0.450 162 A N -0.358 122.456 122.820 -0.010 0.000 1.902 162 A HA -0.205 4.116 4.320 0.001 0.000 0.217 162 A C 2.495 180.071 177.584 -0.014 0.000 1.181 162 A CA 2.231 54.261 52.037 -0.011 0.000 0.623 162 A CB -0.708 18.286 19.000 -0.010 0.000 0.818 162 A HN 0.507 nan 8.150 nan 0.000 0.443 163 S N -0.411 115.280 115.700 -0.014 0.000 2.356 163 S HA -0.139 4.332 4.470 0.001 0.000 0.223 163 S C 1.893 176.481 174.600 -0.021 0.000 1.032 163 S CA 1.528 59.718 58.200 -0.017 0.000 1.005 163 S CB -0.486 62.704 63.200 -0.017 0.000 0.867 163 S HN 0.352 nan 8.310 nan 0.000 0.449 164 V N 1.917 121.819 119.914 -0.020 0.000 2.427 164 V HA -0.137 3.984 4.120 0.001 0.000 0.248 164 V C 2.410 178.490 176.094 -0.023 0.000 1.051 164 V CA 1.520 63.806 62.300 -0.023 0.000 1.048 164 V CB -0.634 31.177 31.823 -0.020 0.000 0.666 164 V HN 0.366 nan 8.190 nan 0.000 0.456 165 R N -0.275 120.213 120.500 -0.019 0.000 2.105 165 R HA -0.181 4.160 4.340 0.001 0.000 0.239 165 R C 2.540 178.828 176.300 -0.021 0.000 1.135 165 R CA 1.633 57.722 56.100 -0.019 0.000 0.967 165 R CB -0.383 29.908 30.300 -0.015 0.000 0.861 165 R HN 0.434 nan 8.270 nan 0.000 0.442 166 R N 1.062 121.549 120.500 -0.021 0.000 2.075 166 R HA -0.094 4.246 4.340 0.001 0.000 0.232 166 R C 2.195 178.479 176.300 -0.028 0.000 1.126 166 R CA 1.177 57.263 56.100 -0.023 0.000 0.963 166 R CB -0.175 30.112 30.300 -0.022 0.000 0.858 166 R HN 0.188 nan 8.270 nan 0.000 0.435 167 L N 0.145 121.349 121.223 -0.032 0.000 2.046 167 L HA -0.103 4.238 4.340 0.001 0.000 0.208 167 L C 2.638 179.484 176.870 -0.040 0.000 1.077 167 L CA 1.299 56.115 54.840 -0.040 0.000 0.747 167 L CB -0.549 41.483 42.059 -0.045 0.000 0.896 167 L HN 0.279 nan 8.230 nan 0.000 0.432 168 A N -0.082 122.717 122.820 -0.035 0.000 2.121 168 A HA 0.002 4.323 4.320 0.001 0.000 0.218 168 A C 2.337 179.903 177.584 -0.029 0.000 1.154 168 A CA 1.342 53.359 52.037 -0.033 0.000 0.679 168 A CB -0.467 18.516 19.000 -0.028 0.000 0.795 168 A HN 0.392 nan 8.150 nan 0.000 0.458 169 A N -0.647 122.157 122.820 -0.027 0.000 2.208 169 A HA 0.388 4.708 4.320 0.001 0.000 0.209 169 A C 0.772 178.341 177.584 -0.026 0.000 1.161 169 A CA -0.194 51.829 52.037 -0.024 0.000 0.782 169 A CB -0.377 18.610 19.000 -0.021 0.000 0.816 169 A HN 0.410 nan 8.150 nan 0.000 0.477 170 L N 1.132 122.337 121.223 -0.031 0.000 2.456 170 L HA 0.065 4.406 4.340 0.001 0.000 0.277 170 L C 0.981 177.832 176.870 -0.032 0.000 1.124 170 L CA -0.242 54.578 54.840 -0.033 0.000 0.880 170 L CB 0.398 42.432 42.059 -0.042 0.000 1.192 170 L HN 0.420 nan 8.230 nan 0.000 0.463 171 E N 2.277 122.461 120.200 -0.026 0.000 2.274 171 E HA -0.131 4.219 4.350 0.001 0.000 0.194 171 E C 0.916 177.502 176.600 -0.023 0.000 0.996 171 E CA 0.931 57.317 56.400 -0.023 0.000 0.840 171 E CB 0.193 29.883 29.700 -0.018 0.000 0.772 171 E HN 0.563 nan 8.360 nan 0.000 0.491 172 K N 0.617 121.001 120.400 -0.026 0.000 2.358 172 K HA 0.158 4.478 4.320 0.001 0.000 0.200 172 K C -0.096 176.485 176.600 -0.032 0.000 1.030 172 K CA -0.130 56.142 56.287 -0.025 0.000 1.097 172 K CB 1.309 33.796 32.500 -0.021 0.000 0.862 172 K HN -0.119 nan 8.250 nan 0.000 0.534 173 V N 2.716 122.605 119.914 -0.042 0.000 2.493 173 V HA -0.075 4.046 4.120 0.001 0.000 0.292 173 V C 0.991 177.051 176.094 -0.057 0.000 1.016 173 V CA 0.985 63.251 62.300 -0.057 0.000 1.097 173 V CB 0.645 32.428 31.823 -0.068 0.000 0.947 173 V HN 0.322 nan 8.190 nan 0.000 0.479 174 E N 3.247 123.408 120.200 -0.064 0.000 2.332 174 E HA 0.367 4.718 4.350 0.001 0.000 0.202 174 E C 0.544 177.065 176.600 -0.131 0.000 0.877 174 E CA 0.478 56.837 56.400 -0.068 0.000 0.979 174 E CB 0.686 30.369 29.700 -0.029 0.000 0.969 174 E HN 0.746 nan 8.360 nan 0.000 0.495 175 A N 1.205 123.904 122.820 -0.202 0.000 2.350 175 A HA 0.581 4.902 4.320 0.001 0.000 0.324 175 A C -0.789 176.636 177.584 -0.265 0.000 1.118 175 A CA -0.522 51.316 52.037 -0.332 0.000 0.783 175 A CB 1.462 20.031 19.000 -0.718 0.000 1.236 175 A HN -0.004 nan 8.150 nan 0.000 0.457 176 V N 3.864 123.605 119.914 -0.288 0.000 2.349 176 V HA 0.293 4.413 4.120 0.001 0.000 0.284 176 V C -0.413 175.496 176.094 -0.308 0.000 1.014 176 V CA -0.161 61.989 62.300 -0.250 0.000 0.826 176 V CB 0.836 32.546 31.823 -0.188 0.000 1.009 176 V HN 0.749 nan 8.190 nan 0.000 0.431 177 L N 5.914 126.928 121.223 -0.347 0.000 2.276 177 L HA 0.656 4.997 4.340 0.001 0.000 0.286 177 L C -0.054 176.614 176.870 -0.338 0.000 1.061 177 L CA -0.656 53.912 54.840 -0.454 0.000 0.807 177 L CB 1.599 43.129 42.059 -0.882 0.000 1.177 177 L HN 0.568 nan 8.230 nan 0.000 0.429 178 V N -0.455 119.418 119.914 -0.069 0.000 2.555 178 V HA 0.588 4.708 4.120 0.001 0.000 0.302 178 V C 0.875 177.122 176.094 0.255 0.000 1.038 178 V CA -0.361 61.963 62.300 0.041 0.000 0.887 178 V CB 1.389 33.192 31.823 -0.034 0.000 0.991 178 V HN 0.809 nan 8.190 nan 0.000 0.434 179 G N 1.839 110.791 108.800 0.254 0.000 2.443 179 G HA2 -0.020 3.941 3.960 0.001 0.000 0.219 179 G HA3 -0.020 3.941 3.960 0.001 0.000 0.219 179 G C 0.320 175.270 174.900 0.083 0.000 1.131 179 G CA 0.697 45.948 45.100 0.251 0.000 0.775 179 G HN 0.795 nan 8.290 nan 0.000 0.547 180 D N -0.098 120.329 120.400 0.045 0.000 2.505 180 D HA 0.492 5.133 4.640 0.001 0.000 0.250 180 D C 0.655 176.835 176.300 -0.200 0.000 1.164 180 D CA 0.770 54.719 54.000 -0.085 0.000 0.870 180 D CB 1.677 42.453 40.800 -0.039 0.000 1.160 180 D HN 0.326 nan 8.370 nan 0.000 0.549 181 G N 2.015 110.640 108.800 -0.292 0.000 2.451 181 G HA2 -0.216 3.745 3.960 0.001 0.000 0.208 181 G HA3 -0.216 3.745 3.960 0.001 0.000 0.208 181 G C -1.359 173.332 174.900 -0.349 0.000 1.248 181 G CA -0.920 43.958 45.100 -0.371 0.000 0.989 181 G HN 0.384 nan 8.290 nan 0.000 0.559 182 W N 2.167 123.420 121.300 -0.079 0.000 2.416 182 W HA 0.620 5.281 4.660 0.001 0.000 0.318 182 W C 0.781 177.213 176.519 -0.145 0.000 1.150 182 W CA -0.044 57.261 57.345 -0.067 0.000 1.392 182 W CB 1.201 30.633 29.460 -0.046 0.000 1.311 182 W HN 0.567 nan 8.180 nan 0.000 0.436 183 S N 1.483 117.181 115.700 -0.005 0.000 2.579 183 S HA 0.266 4.737 4.470 0.001 0.000 0.275 183 S C -0.055 174.180 174.600 -0.609 0.000 1.345 183 S CA -0.685 57.332 58.200 -0.304 0.000 1.031 183 S CB 0.768 63.745 63.200 -0.371 0.000 0.892 183 S HN 0.216 nan 8.310 nan 0.000 0.529 184 V N 3.253 122.800 119.914 -0.612 0.000 2.394 184 V HA 0.329 4.450 4.120 0.001 0.000 0.282 184 V C -0.336 175.343 176.094 -0.691 0.000 1.031 184 V CA -0.214 61.767 62.300 -0.531 0.000 0.881 184 V CB 0.969 32.632 31.823 -0.267 0.000 0.982 184 V HN 0.900 nan 8.190 nan 0.000 0.451 185 F N 2.982 122.863 119.950 -0.114 0.000 2.717 185 F HA 0.419 4.946 4.527 0.001 0.000 0.297 185 F C 1.084 176.773 175.800 -0.185 0.000 1.113 185 F CA -0.181 57.692 58.000 -0.211 0.000 1.319 185 F CB 0.363 39.312 39.000 -0.084 0.000 1.097 185 F HN 0.311 nan 8.300 nan 0.000 0.595 186 R N 0.155 120.670 120.500 0.024 0.000 2.740 186 R HA 0.234 4.574 4.340 0.001 0.000 0.273 186 R C -0.622 175.659 176.300 -0.031 0.000 0.998 186 R CA -0.676 55.426 56.100 0.004 0.000 0.900 186 R CB 0.935 31.257 30.300 0.037 0.000 1.223 186 R HN 0.009 nan 8.270 nan 0.000 0.466 187 D N 0.634 121.016 120.400 -0.030 0.000 2.811 187 D HA -0.155 4.485 4.640 0.001 0.000 0.231 187 D C 1.064 177.332 176.300 -0.054 0.000 1.157 187 D CA 1.419 55.398 54.000 -0.035 0.000 0.716 187 D CB -0.959 39.826 40.800 -0.025 0.000 1.077 187 D HN 0.931 nan 8.370 nan 0.000 0.428 188 G N 0.509 109.264 108.800 -0.075 0.000 2.442 188 G HA2 -0.326 3.635 3.960 0.001 0.000 0.219 188 G HA3 -0.326 3.635 3.960 0.001 0.000 0.219 188 G C 1.506 176.363 174.900 -0.072 0.000 1.141 188 G CA 1.136 46.180 45.100 -0.093 0.000 0.763 188 G HN 0.430 nan 8.290 nan 0.000 0.554 189 R N 0.270 120.735 120.500 -0.058 0.000 2.081 189 R HA -0.096 4.245 4.340 0.001 0.000 0.235 189 R C 2.023 178.299 176.300 -0.041 0.000 1.131 189 R CA 1.736 57.808 56.100 -0.047 0.000 0.960 189 R CB -0.246 30.031 30.300 -0.039 0.000 0.856 189 R HN 0.204 nan 8.270 nan 0.000 0.436 190 D N 0.024 120.402 120.400 -0.038 0.000 2.144 190 D HA -0.145 4.496 4.640 0.001 0.000 0.199 190 D C 1.986 178.265 176.300 -0.035 0.000 0.984 190 D CA 0.924 54.905 54.000 -0.032 0.000 0.834 190 D CB -0.099 40.685 40.800 -0.028 0.000 0.955 190 D HN 0.165 nan 8.370 nan 0.000 0.465 191 R N 0.334 120.808 120.500 -0.044 0.000 2.092 191 R HA 0.007 4.348 4.340 0.001 0.000 0.231 191 R C 2.571 178.846 176.300 -0.043 0.000 1.119 191 R CA 0.261 56.333 56.100 -0.046 0.000 0.970 191 R CB -0.904 29.360 30.300 -0.060 0.000 0.864 191 R HN 0.311 nan 8.270 nan 0.000 0.440 192 L N 0.767 121.962 121.223 -0.047 0.000 2.056 192 L HA -0.132 4.209 4.340 0.001 0.000 0.207 192 L C 2.702 179.553 176.870 -0.032 0.000 1.078 192 L CA 1.313 56.127 54.840 -0.043 0.000 0.749 192 L CB -0.409 41.621 42.059 -0.048 0.000 0.901 192 L HN 0.157 nan 8.230 nan 0.000 0.433 193 K N 0.516 120.898 120.400 -0.030 0.000 2.063 193 K HA -0.227 4.093 4.320 0.001 0.000 0.208 193 K C 1.912 178.500 176.600 -0.020 0.000 1.048 193 K CA 1.690 57.963 56.287 -0.024 0.000 0.928 193 K CB 0.024 32.511 32.500 -0.023 0.000 0.713 193 K HN 0.322 nan 8.250 nan 0.000 0.442 194 E N 0.493 120.680 120.200 -0.021 0.000 2.077 194 E HA -0.212 4.138 4.350 0.001 0.000 0.193 194 E C 1.985 178.576 176.600 -0.014 0.000 0.989 194 E CA 1.123 57.512 56.400 -0.017 0.000 0.800 194 E CB -0.131 29.558 29.700 -0.018 0.000 0.746 194 E HN 0.190 nan 8.360 nan 0.000 0.452 195 L N 0.799 122.012 121.223 -0.017 0.000 2.012 195 L HA -0.173 4.168 4.340 0.001 0.000 0.210 195 L C 2.215 179.079 176.870 -0.011 0.000 1.073 195 L CA 1.478 56.311 54.840 -0.013 0.000 0.748 195 L CB -0.506 41.541 42.059 -0.019 0.000 0.891 195 L HN -0.036 nan 8.230 nan 0.000 0.431 196 V N 0.285 120.190 119.914 -0.014 0.000 2.332 196 V HA -0.335 3.786 4.120 0.001 0.000 0.248 196 V C 2.835 178.923 176.094 -0.009 0.000 1.055 196 V CA 1.734 64.026 62.300 -0.012 0.000 1.038 196 V CB -1.436 30.378 31.823 -0.015 0.000 0.651 196 V HN 0.644 nan 8.190 nan 0.000 0.450 197 A N 0.557 123.371 122.820 -0.010 0.000 1.978 197 A HA -0.244 4.077 4.320 0.001 0.000 0.220 197 A C 2.438 180.019 177.584 -0.005 0.000 1.170 197 A CA 2.445 54.478 52.037 -0.008 0.000 0.636 197 A CB -0.906 18.089 19.000 -0.009 0.000 0.810 197 A HN 0.675 nan 8.150 nan 0.000 0.448 198 T N -2.589 111.963 114.554 -0.003 0.000 3.035 198 T HA 0.132 4.483 4.350 0.001 0.000 0.268 198 T C 1.404 176.104 174.700 0.001 0.000 1.109 198 T CA 1.234 63.334 62.100 0.000 0.000 1.119 198 T CB -0.271 68.600 68.868 0.004 0.000 0.900 198 T HN 0.333 nan 8.240 nan 0.000 0.503 199 L N 0.051 121.274 121.223 -0.001 0.000 2.638 199 L HA 0.537 4.877 4.340 0.001 0.000 0.232 199 L C 1.759 178.628 176.870 -0.002 0.000 1.099 199 L CA -0.295 54.545 54.840 -0.000 0.000 0.883 199 L CB -0.310 41.748 42.059 -0.001 0.000 1.136 199 L HN 0.277 nan 8.230 nan 0.000 0.492 200 A N 0.000 122.818 122.820 -0.004 0.000 2.254 200 A HA 0.000 4.321 4.320 0.001 0.000 0.244 200 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 200 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486