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 2nx3_1_B DATA FIRST_RESID 3 DATA SEQUENCE KFLVIAGPNA IESEELLLKV GEEIKRLSEK FKEVEFVFKS SFDKANRSSI DATA SEQUENCE HSFRGHGLEY GVKALRKVKE EFGLKITTDI HESWQAEPVA EVADIIQIPA DATA SEQUENCE FLCRQTDLLL AAAKTGRAVN VKKGQFLAPW DTKNVVEKLK FGGAKEIYLT DATA SEQUENCE ERGTTFGYNN LVVDFRSLPI MKQWAKVIYD ATHSVQLPGG LGDKSGGMRE DATA SEQUENCE FIFPLIRAAV AVGCDGVFME THPEPEKALS DAPTALPLSQ LEGIIEAILE DATA SEQUENCE IREVASKYYE TI 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.677 176.600 0.128 0.000 0.988 3 K CA 0.000 56.352 56.287 0.108 0.000 0.838 3 K CB 0.000 32.551 32.500 0.085 0.000 1.064 4 F N 2.023 121.962 119.950 -0.018 0.000 2.529 4 F HA 0.281 4.808 4.527 0.001 0.000 0.365 4 F C -0.193 175.540 175.800 -0.112 0.000 1.102 4 F CA -0.402 57.572 58.000 -0.044 0.000 1.271 4 F CB 0.648 39.615 39.000 -0.055 0.000 1.120 4 F HN 0.499 nan 8.300 nan 0.000 0.579 5 L N 6.243 127.053 121.223 -0.688 0.000 2.307 5 L HA 0.556 4.897 4.340 0.001 0.000 0.282 5 L C -1.181 175.312 176.870 -0.629 0.000 1.051 5 L CA -0.341 54.175 54.840 -0.539 0.000 0.804 5 L CB 1.335 43.140 42.059 -0.423 0.000 1.197 5 L HN 0.375 nan 8.230 nan 0.000 0.431 6 V N 6.912 126.540 119.914 -0.477 0.000 2.380 6 V HA 0.412 4.532 4.120 0.001 0.000 0.286 6 V C -0.070 175.889 176.094 -0.224 0.000 1.015 6 V CA -0.420 61.660 62.300 -0.366 0.000 0.834 6 V CB 1.398 32.929 31.823 -0.486 0.000 1.009 6 V HN 0.568 nan 8.190 nan 0.000 0.428 7 I N 4.667 125.117 120.570 -0.201 0.000 2.315 7 I HA 0.786 4.957 4.170 0.001 0.000 0.291 7 I C 0.374 176.275 176.117 -0.360 0.000 1.006 7 I CA -0.013 61.155 61.300 -0.220 0.000 1.265 7 I CB 1.449 39.359 38.000 -0.151 0.000 1.387 7 I HN 0.691 nan 8.210 nan 0.000 0.475 8 A N 4.559 127.179 122.820 -0.332 0.000 2.606 8 A HA 0.998 5.318 4.320 0.001 0.000 0.293 8 A C -0.454 176.809 177.584 -0.535 0.000 1.082 8 A CA -0.241 51.559 52.037 -0.394 0.000 0.685 8 A CB 1.987 20.881 19.000 -0.175 0.000 1.284 8 A HN 0.922 nan 8.150 nan 0.000 0.408 9 G N -0.192 108.281 108.800 -0.545 0.000 2.337 9 G HA2 0.530 4.490 3.960 0.001 0.000 0.298 9 G HA3 0.530 4.490 3.960 0.001 0.000 0.298 9 G C -3.586 171.078 174.900 -0.393 0.000 1.335 9 G CA -0.223 44.444 45.100 -0.722 0.000 0.875 9 G HN 0.731 nan 8.290 nan 0.000 0.579 10 P HA 0.191 nan 4.420 nan 0.000 0.279 10 P C 0.542 177.822 177.300 -0.033 0.000 1.239 10 P CA -0.184 62.879 63.100 -0.062 0.000 0.789 10 P CB 1.815 33.522 31.700 0.012 0.000 0.933 11 N N 2.414 121.132 118.700 0.030 0.000 2.060 11 N HA -0.168 4.573 4.740 0.001 0.000 0.195 11 N C 0.353 175.926 175.510 0.104 0.000 1.028 11 N CA 1.745 54.840 53.050 0.075 0.000 0.861 11 N CB -0.165 38.384 38.487 0.103 0.000 1.029 11 N HN 0.598 nan 8.380 nan 0.000 0.428 12 A N -0.700 122.202 122.820 0.136 0.000 2.380 12 A HA 0.547 4.868 4.320 0.001 0.000 0.315 12 A C -0.571 177.150 177.584 0.228 0.000 1.101 12 A CA -0.680 51.474 52.037 0.196 0.000 0.771 12 A CB 1.029 20.194 19.000 0.276 0.000 1.287 12 A HN 0.233 nan 8.150 nan 0.000 0.436 13 I N 2.357 123.108 120.570 0.301 0.000 2.268 13 I HA 0.023 4.194 4.170 0.001 0.000 0.298 13 I C 0.866 177.230 176.117 0.411 0.000 1.185 13 I CA 0.280 61.796 61.300 0.360 0.000 1.548 13 I CB -0.287 37.973 38.000 0.434 0.000 1.492 13 I HN 0.857 nan 8.210 nan 0.000 0.711 14 E N 2.529 122.884 120.200 0.257 0.000 2.150 14 E HA -0.096 4.255 4.350 0.001 0.000 0.193 14 E C 0.491 177.283 176.600 0.319 0.000 0.985 14 E CA 0.715 57.202 56.400 0.144 0.000 0.814 14 E CB 0.145 29.822 29.700 -0.037 0.000 0.752 14 E HN 0.708 nan 8.360 nan 0.000 0.466 15 S N -0.987 114.895 115.700 0.304 0.000 2.597 15 S HA 0.051 4.522 4.470 0.001 0.000 0.274 15 S C 0.155 174.919 174.600 0.274 0.000 1.132 15 S CA -0.765 57.610 58.200 0.290 0.000 0.835 15 S CB 1.079 64.374 63.200 0.159 0.000 1.092 15 S HN 0.211 nan 8.310 nan 0.000 0.457 16 E N 0.367 120.718 120.200 0.251 0.000 2.358 16 E HA 0.002 4.353 4.350 0.001 0.000 0.195 16 E C 1.072 177.726 176.600 0.091 0.000 1.010 16 E CA 0.599 57.078 56.400 0.131 0.000 0.856 16 E CB -0.174 29.534 29.700 0.013 0.000 0.795 16 E HN 0.692 nan 8.360 nan 0.000 0.504 17 E N 0.677 120.931 120.200 0.090 0.000 2.072 17 E HA -0.160 4.190 4.350 0.001 0.000 0.191 17 E C 2.063 178.698 176.600 0.057 0.000 0.985 17 E CA 0.935 57.372 56.400 0.060 0.000 0.801 17 E CB -0.079 29.651 29.700 0.049 0.000 0.750 17 E HN 0.274 nan 8.360 nan 0.000 0.452 18 L N 0.893 122.155 121.223 0.065 0.000 2.017 18 L HA -0.181 4.159 4.340 0.001 0.000 0.208 18 L C 2.192 179.111 176.870 0.080 0.000 1.073 18 L CA 1.346 56.203 54.840 0.029 0.000 0.745 18 L CB -0.411 41.663 42.059 0.025 0.000 0.894 18 L HN 0.045 nan 8.230 nan 0.000 0.432 19 L N -0.731 120.583 121.223 0.152 0.000 2.042 19 L HA -0.246 4.095 4.340 0.001 0.000 0.210 19 L C 2.426 179.371 176.870 0.125 0.000 1.076 19 L CA 1.838 56.816 54.840 0.230 0.000 0.749 19 L CB -0.830 41.341 42.059 0.187 0.000 0.893 19 L HN 0.268 nan 8.230 nan 0.000 0.432 20 L N -1.000 120.287 121.223 0.107 0.000 2.056 20 L HA -0.242 4.099 4.340 0.001 0.000 0.207 20 L C 2.561 179.516 176.870 0.143 0.000 1.078 20 L CA 1.387 56.343 54.840 0.192 0.000 0.749 20 L CB -0.533 41.609 42.059 0.139 0.000 0.901 20 L HN 0.279 nan 8.230 nan 0.000 0.433 21 K N 0.220 120.660 120.400 0.067 0.000 2.057 21 K HA -0.137 4.184 4.320 0.001 0.000 0.207 21 K C 1.897 178.476 176.600 -0.035 0.000 1.049 21 K CA 1.332 57.626 56.287 0.011 0.000 0.931 21 K CB -0.009 32.484 32.500 -0.012 0.000 0.714 21 K HN 0.038 nan 8.250 nan 0.000 0.440 22 V N 0.629 120.549 119.914 0.009 0.000 2.453 22 V HA -0.089 4.032 4.120 0.001 0.000 0.247 22 V C 2.375 178.486 176.094 0.029 0.000 1.048 22 V CA 1.938 64.257 62.300 0.032 0.000 1.049 22 V CB -0.704 31.181 31.823 0.104 0.000 0.672 22 V HN 0.631 nan 8.190 nan 0.000 0.457 23 G N -0.523 108.273 108.800 -0.007 0.000 2.432 23 G HA2 -0.290 3.671 3.960 0.001 0.000 0.219 23 G HA3 -0.290 3.671 3.960 0.001 0.000 0.219 23 G C 1.492 175.783 174.900 -1.015 0.000 1.135 23 G CA 0.961 45.825 45.100 -0.394 0.000 0.767 23 G HN 0.582 nan 8.290 nan 0.000 0.550 24 E N 0.193 119.849 120.200 -0.906 0.000 2.058 24 E HA -0.202 4.149 4.350 0.001 0.000 0.194 24 E C 2.289 178.623 176.600 -0.444 0.000 0.997 24 E CA 1.451 57.386 56.400 -0.775 0.000 0.801 24 E CB -0.122 29.432 29.700 -0.243 0.000 0.746 24 E HN 0.397 nan 8.360 nan 0.000 0.450 25 E N 0.443 120.476 120.200 -0.279 0.000 2.106 25 E HA -0.153 4.198 4.350 0.001 0.000 0.192 25 E C 1.876 178.343 176.600 -0.223 0.000 0.984 25 E CA 1.035 57.320 56.400 -0.190 0.000 0.806 25 E CB -0.155 29.474 29.700 -0.118 0.000 0.750 25 E HN 0.323 nan 8.360 nan 0.000 0.458 26 I N 0.837 121.264 120.570 -0.239 0.000 2.315 26 I HA -0.174 3.997 4.170 0.001 0.000 0.248 26 I C 2.168 178.046 176.117 -0.398 0.000 1.117 26 I CA 1.098 62.238 61.300 -0.267 0.000 1.404 26 I CB -1.174 36.783 38.000 -0.071 0.000 1.071 26 I HN 0.145 nan 8.210 nan 0.000 0.419 27 K N 1.586 121.760 120.400 -0.376 0.000 2.057 27 K HA -0.161 4.159 4.320 0.001 0.000 0.206 27 K C 2.296 178.749 176.600 -0.245 0.000 1.050 27 K CA 1.382 57.492 56.287 -0.294 0.000 0.935 27 K CB -0.391 31.924 32.500 -0.308 0.000 0.715 27 K HN 0.098 nan 8.250 nan 0.000 0.439 28 R N 0.085 120.444 120.500 -0.234 0.000 2.091 28 R HA -0.077 4.263 4.340 0.001 0.000 0.238 28 R C 2.223 178.406 176.300 -0.195 0.000 1.136 28 R CA 1.688 57.684 56.100 -0.172 0.000 0.959 28 R CB -0.337 29.878 30.300 -0.142 0.000 0.856 28 R HN 0.242 nan 8.270 nan 0.000 0.437 29 L N 0.494 121.561 121.223 -0.260 0.000 2.093 29 L HA -0.147 4.193 4.340 0.001 0.000 0.208 29 L C 2.603 179.269 176.870 -0.340 0.000 1.085 29 L CA 1.517 56.222 54.840 -0.224 0.000 0.755 29 L CB -0.408 41.486 42.059 -0.274 0.000 0.904 29 L HN 0.338 nan 8.230 nan 0.000 0.435 30 S N -1.095 114.226 115.700 -0.632 0.000 2.402 30 S HA -0.127 4.343 4.470 0.001 0.000 0.229 30 S C 1.777 176.376 174.600 -0.001 0.000 1.021 30 S CA 0.689 58.701 58.200 -0.313 0.000 0.974 30 S CB -0.214 62.861 63.200 -0.209 0.000 0.800 30 S HN 0.366 nan 8.310 nan 0.000 0.484 31 E N 1.609 121.763 120.200 -0.076 0.000 2.152 31 E HA -0.001 4.349 4.350 0.001 0.000 0.192 31 E C 1.947 178.509 176.600 -0.064 0.000 0.983 31 E CA 0.827 57.202 56.400 -0.042 0.000 0.818 31 E CB -0.211 29.453 29.700 -0.061 0.000 0.758 31 E HN 0.721 nan 8.360 nan 0.000 0.467 32 K N -0.309 120.004 120.400 -0.146 0.000 2.186 32 K HA -0.009 4.312 4.320 0.001 0.000 0.202 32 K C 0.067 176.460 176.600 -0.345 0.000 1.052 32 K CA 0.432 56.525 56.287 -0.323 0.000 0.965 32 K CB 0.193 32.355 32.500 -0.563 0.000 0.746 32 K HN -0.081 nan 8.250 nan 0.000 0.457 33 F N 1.978 122.008 119.950 0.133 0.000 2.434 33 F HA 0.293 4.821 4.527 0.001 0.000 0.316 33 F C 0.640 176.579 175.800 0.232 0.000 1.222 33 F CA -0.709 57.417 58.000 0.211 0.000 1.207 33 F CB 1.139 40.348 39.000 0.348 0.000 1.466 33 F HN -0.216 nan 8.300 nan 0.000 0.545 34 K N 0.249 120.807 120.400 0.264 0.000 2.286 34 K HA -0.129 4.191 4.320 0.001 0.000 0.203 34 K C 1.068 177.784 176.600 0.194 0.000 1.045 34 K CA 0.976 57.384 56.287 0.202 0.000 0.935 34 K CB 0.118 32.689 32.500 0.119 0.000 0.737 34 K HN 0.416 nan 8.250 nan 0.000 0.460 35 E N 0.677 120.999 120.200 0.202 0.000 2.403 35 E HA 0.054 4.405 4.350 0.001 0.000 0.187 35 E C -0.155 176.523 176.600 0.131 0.000 1.073 35 E CA -0.014 56.475 56.400 0.148 0.000 0.888 35 E CB 0.187 29.964 29.700 0.128 0.000 1.035 35 E HN -0.090 nan 8.360 nan 0.000 0.471 36 V N 0.847 120.845 119.914 0.141 0.000 2.680 36 V HA 0.223 4.344 4.120 0.001 0.000 0.309 36 V C 0.010 176.067 176.094 -0.061 0.000 1.052 36 V CA -0.985 61.294 62.300 -0.035 0.000 0.908 36 V CB 2.610 34.256 31.823 -0.295 0.000 1.001 36 V HN -0.001 nan 8.190 nan 0.000 0.431 37 E N 3.149 123.263 120.200 -0.143 0.000 2.081 37 E HA 0.429 4.780 4.350 0.001 0.000 0.281 37 E C -1.578 174.916 176.600 -0.176 0.000 0.986 37 E CA -0.434 55.935 56.400 -0.051 0.000 0.796 37 E CB 0.674 30.360 29.700 -0.025 0.000 1.085 37 E HN 0.518 nan 8.360 nan 0.000 0.398 38 F N 3.311 123.280 119.950 0.033 0.000 2.408 38 F HA 0.310 4.838 4.527 0.001 0.000 0.344 38 F C -0.078 175.734 175.800 0.020 0.000 1.112 38 F CA -0.644 57.366 58.000 0.017 0.000 1.096 38 F CB 1.505 40.531 39.000 0.043 0.000 1.129 38 F HN 0.141 nan 8.300 nan 0.000 0.486 39 V N 4.737 124.737 119.914 0.143 0.000 2.444 39 V HA 0.242 4.362 4.120 0.001 0.000 0.294 39 V C -0.665 175.493 176.094 0.107 0.000 1.022 39 V CA -1.043 61.321 62.300 0.106 0.000 0.850 39 V CB 1.578 33.403 31.823 0.004 0.000 0.992 39 V HN 0.542 nan 8.190 nan 0.000 0.426 40 F N 5.912 125.881 119.950 0.032 0.000 2.438 40 F HA 0.510 5.038 4.527 0.001 0.000 0.356 40 F C 0.281 176.081 175.800 0.001 0.000 1.099 40 F CA 0.197 58.202 58.000 0.009 0.000 1.185 40 F CB 0.497 39.516 39.000 0.031 0.000 1.115 40 F HN 0.382 nan 8.300 nan 0.000 0.526 41 K N 4.735 124.820 120.400 -0.524 0.000 2.316 41 K HA 0.610 4.930 4.320 0.001 0.000 0.251 41 K C -1.669 174.718 176.600 -0.355 0.000 0.934 41 K CA -0.456 55.657 56.287 -0.289 0.000 0.802 41 K CB 1.846 34.176 32.500 -0.282 0.000 1.171 41 K HN 0.671 nan 8.250 nan 0.000 0.426 42 S N 1.358 117.036 115.700 -0.037 0.000 2.583 42 S HA 0.262 4.733 4.470 0.001 0.000 0.294 42 S C -1.706 172.975 174.600 0.136 0.000 1.121 42 S CA -0.540 57.691 58.200 0.052 0.000 0.910 42 S CB 0.930 64.228 63.200 0.164 0.000 1.102 42 S HN 0.514 nan 8.310 nan 0.000 0.451 43 S N 3.805 119.566 115.700 0.101 0.000 2.499 43 S HA 0.305 4.776 4.470 0.001 0.000 0.275 43 S C 0.961 175.614 174.600 0.087 0.000 1.257 43 S CA -0.525 57.690 58.200 0.025 0.000 1.050 43 S CB 0.061 63.245 63.200 -0.028 0.000 0.937 43 S HN 0.688 nan 8.310 nan 0.000 0.490 44 F N 0.659 120.709 119.950 0.167 0.000 2.661 44 F HA 0.389 4.917 4.527 0.001 0.000 0.298 44 F C 0.420 176.285 175.800 0.109 0.000 1.137 44 F CA -0.266 57.836 58.000 0.171 0.000 1.454 44 F CB -0.078 39.019 39.000 0.161 0.000 1.103 44 F HN 0.439 nan 8.300 nan 0.000 0.577 45 D N 0.134 120.358 120.400 -0.292 0.000 2.878 45 D HA 0.217 4.858 4.640 0.001 0.000 0.211 45 D C -1.532 174.561 176.300 -0.345 0.000 1.271 45 D CA -0.648 53.201 54.000 -0.251 0.000 0.845 45 D CB 1.246 41.943 40.800 -0.171 0.000 1.679 45 D HN -0.164 nan 8.370 nan 0.000 0.536 46 K N 2.864 123.106 120.400 -0.263 0.000 2.231 46 K HA 0.540 4.861 4.320 0.001 0.000 0.255 46 K C 0.334 176.765 176.600 -0.281 0.000 1.108 46 K CA -0.361 55.797 56.287 -0.215 0.000 0.997 46 K CB 0.982 33.429 32.500 -0.087 0.000 1.549 46 K HN 0.443 nan 8.250 nan 0.000 0.419 47 A N 2.614 125.156 122.820 -0.463 0.000 2.208 47 A HA -0.087 4.233 4.320 0.001 0.000 0.209 47 A C 0.960 178.455 177.584 -0.149 0.000 1.161 47 A CA 0.511 52.323 52.037 -0.375 0.000 0.782 47 A CB -0.255 18.358 19.000 -0.646 0.000 0.816 47 A HN 0.639 nan 8.150 nan 0.000 0.477 48 N N -0.663 117.990 118.700 -0.079 0.000 2.351 48 N HA 0.060 4.801 4.740 0.001 0.000 0.254 48 N C -0.333 175.219 175.510 0.069 0.000 1.241 48 N CA -0.445 52.639 53.050 0.057 0.000 0.883 48 N CB 0.012 38.603 38.487 0.174 0.000 1.202 48 N HN 0.005 nan 8.380 nan 0.000 0.512 49 R N 0.506 121.013 120.500 0.011 0.000 2.698 49 R HA 0.093 4.433 4.340 0.001 0.000 0.266 49 R C 0.931 177.259 176.300 0.047 0.000 1.026 49 R CA 0.102 56.219 56.100 0.030 0.000 1.102 49 R CB 0.374 30.679 30.300 0.008 0.000 0.978 49 R HN 0.171 nan 8.270 nan 0.000 0.436 50 S N 0.404 116.140 115.700 0.061 0.000 2.383 50 S HA -0.092 4.378 4.470 0.001 0.000 0.227 50 S C 1.031 175.652 174.600 0.034 0.000 1.026 50 S CA 1.028 59.260 58.200 0.054 0.000 0.981 50 S CB 0.068 63.304 63.200 0.060 0.000 0.818 50 S HN 0.636 nan 8.310 nan 0.000 0.472 51 S N -0.206 115.518 115.700 0.040 0.000 2.501 51 S HA 0.434 4.905 4.470 0.001 0.000 0.301 51 S C 0.537 175.135 174.600 -0.004 0.000 1.096 51 S CA -0.725 57.498 58.200 0.038 0.000 1.063 51 S CB 1.100 64.359 63.200 0.098 0.000 1.042 51 S HN 0.146 nan 8.310 nan 0.000 0.494 52 I N 3.832 124.354 120.570 -0.081 0.000 2.916 52 I HA -0.023 4.148 4.170 0.001 0.000 0.267 52 I C 1.555 177.553 176.117 -0.198 0.000 1.263 52 I CA 1.490 62.693 61.300 -0.161 0.000 1.471 52 I CB -0.188 37.671 38.000 -0.235 0.000 1.089 52 I HN 0.754 nan 8.210 nan 0.000 0.468 53 H N -0.920 118.153 119.070 0.004 0.000 2.551 53 H HA 0.289 4.846 4.556 0.001 0.000 0.266 53 H C 1.144 176.488 175.328 0.026 0.000 0.964 53 H CA 0.182 56.238 56.048 0.013 0.000 1.180 53 H CB 0.016 29.788 29.762 0.017 0.000 1.408 53 H HN 0.250 nan 8.280 nan 0.000 0.563 54 S N 0.888 116.662 115.700 0.123 0.000 2.603 54 S HA 0.058 4.529 4.470 0.001 0.000 0.268 54 S C -0.053 174.604 174.600 0.095 0.000 1.317 54 S CA -0.666 57.602 58.200 0.114 0.000 1.012 54 S CB 0.781 64.036 63.200 0.092 0.000 0.926 54 S HN 0.176 nan 8.310 nan 0.000 0.539 55 F N 1.823 121.771 119.950 -0.004 0.000 2.572 55 F HA 0.141 4.669 4.527 0.001 0.000 0.370 55 F C 1.345 177.112 175.800 -0.055 0.000 1.103 55 F CA 0.382 58.361 58.000 -0.035 0.000 1.286 55 F CB 0.418 39.396 39.000 -0.036 0.000 1.105 55 F HN 0.556 nan 8.300 nan 0.000 0.583 56 R N 2.918 122.861 120.500 -0.928 0.000 2.144 56 R HA 0.471 4.811 4.340 0.001 0.000 0.195 56 R C 0.455 176.227 176.300 -0.879 0.000 1.077 56 R CA 0.182 55.890 56.100 -0.653 0.000 1.120 56 R CB 0.302 30.361 30.300 -0.401 0.000 1.060 56 R HN 0.880 nan 8.270 nan 0.000 0.520 57 G N -0.778 107.214 108.800 -1.347 0.000 2.359 57 G HA2 -0.006 3.955 3.960 0.001 0.000 0.293 57 G HA3 -0.006 3.955 3.960 0.001 0.000 0.293 57 G C -1.061 173.455 174.900 -0.639 0.000 1.300 57 G CA -0.843 43.751 45.100 -0.844 0.000 0.888 57 G HN 0.223 nan 8.290 nan 0.000 0.541 58 H N 0.358 119.400 119.070 -0.046 0.000 2.505 58 H HA 0.457 5.014 4.556 0.001 0.000 0.286 58 H C 1.272 176.601 175.328 0.003 0.000 1.072 58 H CA 0.742 56.714 56.048 -0.128 0.000 1.141 58 H CB 0.441 29.897 29.762 -0.510 0.000 1.550 58 H HN 1.854 nan 8.280 nan 0.000 0.547 59 G N 0.660 109.563 108.800 0.172 0.000 2.712 59 G HA2 -0.205 3.755 3.960 0.001 0.000 0.686 59 G HA3 -0.205 3.755 3.960 0.001 0.000 0.686 59 G C 0.521 175.575 174.900 0.257 0.000 1.181 59 G CA -0.149 45.081 45.100 0.215 0.000 0.762 59 G HN 0.334 nan 8.290 nan 0.000 0.641 60 L N 0.665 121.974 121.223 0.143 0.000 1.989 60 L HA -0.061 4.279 4.340 0.001 0.000 0.211 60 L C 2.754 179.541 176.870 -0.137 0.000 1.071 60 L CA 2.790 57.468 54.840 -0.271 0.000 0.749 60 L CB -0.284 41.535 42.059 -0.400 0.000 0.890 60 L HN 0.874 nan 8.230 nan 0.000 0.431 61 E N -1.159 119.051 120.200 0.017 0.000 2.058 61 E HA -0.313 4.038 4.350 0.001 0.000 0.194 61 E C 1.999 178.658 176.600 0.098 0.000 0.997 61 E CA 1.853 58.279 56.400 0.043 0.000 0.801 61 E CB -0.420 29.323 29.700 0.072 0.000 0.746 61 E HN 0.621 nan 8.360 nan 0.000 0.450 62 Y N 1.219 121.555 120.300 0.061 0.000 2.165 62 Y HA -0.207 4.343 4.550 0.001 0.000 0.286 62 Y C 2.343 178.307 175.900 0.108 0.000 1.155 62 Y CA 1.858 60.011 58.100 0.089 0.000 1.164 62 Y CB -0.557 37.988 38.460 0.141 0.000 0.978 62 Y HN 0.007 nan 8.280 nan 0.000 0.513 63 G N -0.516 108.511 108.800 0.378 0.000 2.446 63 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 63 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 63 G C 1.694 176.678 174.900 0.141 0.000 1.168 63 G CA 1.346 46.644 45.100 0.331 0.000 0.771 63 G HN 0.366 nan 8.290 nan 0.000 0.551 64 V N 0.435 120.366 119.914 0.029 0.000 2.490 64 V HA -0.129 3.992 4.120 0.001 0.000 0.250 64 V C 2.817 178.897 176.094 -0.022 0.000 1.061 64 V CA 2.179 64.474 62.300 -0.008 0.000 1.064 64 V CB -0.283 31.503 31.823 -0.062 0.000 0.670 64 V HN 0.220 nan 8.190 nan 0.000 0.461 65 K N 0.445 120.807 120.400 -0.063 0.000 2.025 65 K HA -0.004 4.317 4.320 0.001 0.000 0.207 65 K C 2.188 178.701 176.600 -0.145 0.000 1.049 65 K CA 1.507 57.723 56.287 -0.118 0.000 0.933 65 K CB -0.776 31.617 32.500 -0.178 0.000 0.714 65 K HN 0.430 nan 8.250 nan 0.000 0.438 66 A N 0.421 123.133 122.820 -0.181 0.000 1.902 66 A HA -0.114 4.206 4.320 0.001 0.000 0.217 66 A C 2.142 179.703 177.584 -0.039 0.000 1.181 66 A CA 1.349 53.307 52.037 -0.131 0.000 0.623 66 A CB -0.653 18.307 19.000 -0.066 0.000 0.818 66 A HN 0.235 nan 8.150 nan 0.000 0.443 67 L N -1.117 120.120 121.223 0.025 0.000 2.093 67 L HA -0.151 4.189 4.340 0.001 0.000 0.208 67 L C 2.786 179.646 176.870 -0.018 0.000 1.085 67 L CA 1.653 56.521 54.840 0.047 0.000 0.755 67 L CB -0.449 41.689 42.059 0.131 0.000 0.904 67 L HN 0.494 nan 8.230 nan 0.000 0.435 68 R N 0.793 121.276 120.500 -0.028 0.000 2.081 68 R HA -0.236 4.105 4.340 0.001 0.000 0.235 68 R C 2.329 178.581 176.300 -0.079 0.000 1.131 68 R CA 1.657 57.731 56.100 -0.043 0.000 0.960 68 R CB -0.051 30.223 30.300 -0.044 0.000 0.856 68 R HN 0.017 nan 8.270 nan 0.000 0.436 69 K N 0.257 120.596 120.400 -0.102 0.000 2.103 69 K HA -0.082 4.238 4.320 0.001 0.000 0.207 69 K C 1.771 178.266 176.600 -0.175 0.000 1.048 69 K CA 1.646 57.851 56.287 -0.136 0.000 0.930 69 K CB -0.365 32.054 32.500 -0.136 0.000 0.716 69 K HN 0.109 nan 8.250 nan 0.000 0.444 70 V N 1.156 120.974 119.914 -0.161 0.000 2.307 70 V HA -0.205 3.916 4.120 0.001 0.000 0.245 70 V C 2.455 178.485 176.094 -0.107 0.000 1.045 70 V CA 2.103 64.300 62.300 -0.172 0.000 1.024 70 V CB -0.499 31.061 31.823 -0.440 0.000 0.651 70 V HN 0.476 nan 8.190 nan 0.000 0.449 71 K N 0.221 120.566 120.400 -0.092 0.000 2.063 71 K HA -0.234 4.086 4.320 0.001 0.000 0.208 71 K C 1.979 178.551 176.600 -0.047 0.000 1.048 71 K CA 2.060 58.327 56.287 -0.034 0.000 0.928 71 K CB -0.110 32.384 32.500 -0.010 0.000 0.713 71 K HN 0.606 nan 8.250 nan 0.000 0.442 72 E N 0.066 120.211 120.200 -0.092 0.000 2.122 72 E HA -0.136 4.215 4.350 0.001 0.000 0.190 72 E C 1.931 178.428 176.600 -0.171 0.000 0.977 72 E CA 0.666 57.003 56.400 -0.105 0.000 0.820 72 E CB 0.098 29.737 29.700 -0.102 0.000 0.770 72 E HN 0.418 nan 8.360 nan 0.000 0.462 73 E N -0.193 119.824 120.200 -0.304 0.000 2.152 73 E HA -0.102 4.249 4.350 0.001 0.000 0.192 73 E C 0.747 176.980 176.600 -0.612 0.000 0.983 73 E CA 0.770 56.841 56.400 -0.548 0.000 0.818 73 E CB 0.236 29.410 29.700 -0.876 0.000 0.758 73 E HN 0.170 nan 8.360 nan 0.000 0.467 74 F N -1.315 118.581 119.950 -0.089 0.000 2.706 74 F HA 0.352 4.880 4.527 0.001 0.000 0.313 74 F C 1.274 177.043 175.800 -0.050 0.000 1.096 74 F CA 0.349 58.303 58.000 -0.077 0.000 1.219 74 F CB 1.116 40.053 39.000 -0.106 0.000 1.051 74 F HN 0.054 nan 8.300 nan 0.000 0.568 75 G N 1.646 110.498 108.800 0.088 0.000 2.179 75 G HA2 -0.306 3.654 3.960 0.001 0.000 0.257 75 G HA3 -0.306 3.654 3.960 0.001 0.000 0.257 75 G C 0.084 175.037 174.900 0.088 0.000 1.010 75 G CA 0.089 45.229 45.100 0.066 0.000 0.736 75 G HN 0.300 nan 8.290 nan 0.000 0.513 76 L N -0.416 120.870 121.223 0.105 0.000 2.357 76 L HA 0.451 4.792 4.340 0.001 0.000 0.273 76 L C 1.094 178.033 176.870 0.115 0.000 1.080 76 L CA -0.812 54.100 54.840 0.120 0.000 0.803 76 L CB 0.940 43.079 42.059 0.135 0.000 1.174 76 L HN 0.023 nan 8.230 nan 0.000 0.443 77 K N 2.245 122.724 120.400 0.133 0.000 2.202 77 K HA 0.443 4.763 4.320 0.001 0.000 0.264 77 K C -0.682 176.011 176.600 0.154 0.000 1.010 77 K CA -0.425 55.933 56.287 0.119 0.000 0.940 77 K CB 0.950 33.513 32.500 0.105 0.000 0.983 77 K HN 0.301 nan 8.250 nan 0.000 0.475 78 I N 0.863 121.515 120.570 0.136 0.000 2.740 78 I HA 0.305 4.475 4.170 0.001 0.000 0.303 78 I C 0.057 176.253 176.117 0.133 0.000 1.044 78 I CA -0.432 60.971 61.300 0.172 0.000 1.064 78 I CB 1.879 39.973 38.000 0.158 0.000 1.249 78 I HN 0.567 nan 8.210 nan 0.000 0.433 79 T N 2.746 117.385 114.554 0.141 0.000 2.956 79 T HA 0.612 4.963 4.350 0.001 0.000 0.312 79 T C -1.020 173.753 174.700 0.122 0.000 1.151 79 T CA -0.206 61.957 62.100 0.104 0.000 1.024 79 T CB 1.623 70.531 68.868 0.066 0.000 1.140 79 T HN 0.841 nan 8.240 nan 0.000 0.473 80 T N 2.408 117.032 114.554 0.116 0.000 2.853 80 T HA 0.548 4.898 4.350 0.001 0.000 0.311 80 T C -1.930 172.798 174.700 0.047 0.000 1.307 80 T CA -0.716 61.456 62.100 0.121 0.000 1.019 80 T CB 1.423 70.441 68.868 0.251 0.000 1.264 80 T HN 0.794 nan 8.240 nan 0.000 0.497 81 D N 2.446 122.805 120.400 -0.070 0.000 2.277 81 D HA 0.560 5.200 4.640 0.001 0.000 0.250 81 D C 0.273 176.329 176.300 -0.405 0.000 1.032 81 D CA -0.628 53.239 54.000 -0.221 0.000 0.947 81 D CB 0.958 41.601 40.800 -0.263 0.000 1.159 81 D HN 0.768 nan 8.370 nan 0.000 0.460 82 I N -3.068 117.218 120.570 -0.474 0.000 2.797 82 I HA 0.502 4.673 4.170 0.001 0.000 0.307 82 I C -0.457 175.152 176.117 -0.847 0.000 1.033 82 I CA -1.004 60.005 61.300 -0.484 0.000 1.071 82 I CB 2.111 40.005 38.000 -0.176 0.000 1.255 82 I HN 0.307 nan 8.210 nan 0.000 0.445 83 H N 0.160 119.179 119.070 -0.084 0.000 3.255 83 H HA 0.439 4.995 4.556 0.001 0.000 0.256 83 H C -0.573 174.732 175.328 -0.039 0.000 1.049 83 H CA -0.203 55.809 56.048 -0.061 0.000 1.202 83 H CB 0.809 30.539 29.762 -0.053 0.000 1.497 83 H HN 0.578 nan 8.280 nan 0.000 0.503 84 E N -0.300 119.872 120.200 -0.047 0.000 2.383 84 E HA 0.271 4.621 4.350 0.001 0.000 0.275 84 E C 0.047 176.569 176.600 -0.130 0.000 0.918 84 E CA -0.319 56.072 56.400 -0.014 0.000 0.764 84 E CB 2.485 32.269 29.700 0.140 0.000 1.252 84 E HN -0.042 nan 8.360 nan 0.000 0.449 85 S N 1.349 117.059 115.700 0.016 0.000 2.392 85 S HA -0.179 4.292 4.470 0.001 0.000 0.232 85 S C 1.531 176.153 174.600 0.037 0.000 1.041 85 S CA 1.842 60.061 58.200 0.032 0.000 1.026 85 S CB -0.263 62.996 63.200 0.097 0.000 0.845 85 S HN 0.726 nan 8.310 nan 0.000 0.465 86 W N 1.836 123.167 121.300 0.051 0.000 2.468 86 W HA -0.055 4.605 4.660 0.001 0.000 0.262 86 W C 1.147 177.691 176.519 0.043 0.000 1.241 86 W CA 0.660 58.031 57.345 0.042 0.000 1.232 86 W CB -0.803 28.680 29.460 0.039 0.000 1.124 86 W HN 0.418 nan 8.180 nan 0.000 0.597 87 Q N 0.895 120.275 119.800 -0.701 0.000 2.311 87 Q HA 0.024 4.365 4.340 0.001 0.000 0.203 87 Q C 2.677 178.533 176.000 -0.241 0.000 0.954 87 Q CA 1.156 56.557 55.803 -0.670 0.000 0.885 87 Q CB -0.293 27.992 28.738 -0.755 0.000 0.963 87 Q HN 0.289 nan 8.270 nan 0.000 0.471 88 A N 1.985 124.723 122.820 -0.137 0.000 1.859 88 A HA -0.323 3.997 4.320 0.001 0.000 0.217 88 A C 1.981 179.552 177.584 -0.022 0.000 1.198 88 A CA 1.940 53.945 52.037 -0.054 0.000 0.629 88 A CB -0.651 18.337 19.000 -0.021 0.000 0.830 88 A HN 0.444 nan 8.150 nan 0.000 0.446 89 E N -0.406 119.799 120.200 0.008 0.000 2.038 89 E HA -0.162 4.189 4.350 0.001 0.000 0.195 89 E C -0.520 176.089 176.600 0.015 0.000 1.000 89 E CA 1.623 58.039 56.400 0.026 0.000 0.803 89 E CB -0.574 29.159 29.700 0.055 0.000 0.750 89 E HN 0.514 nan 8.360 nan 0.000 0.448 90 P HA -0.112 nan 4.420 nan 0.000 0.218 90 P C 1.493 178.765 177.300 -0.047 0.000 1.149 90 P CA 0.963 64.060 63.100 -0.005 0.000 0.817 90 P CB 0.070 31.780 31.700 0.017 0.000 0.785 91 V N 0.912 120.783 119.914 -0.072 0.000 2.453 91 V HA -0.133 3.988 4.120 0.001 0.000 0.247 91 V C 2.756 178.850 176.094 0.000 0.000 1.048 91 V CA 1.845 64.114 62.300 -0.051 0.000 1.049 91 V CB -1.608 30.202 31.823 -0.023 0.000 0.672 91 V HN 0.084 nan 8.190 nan 0.000 0.457 92 A N -0.410 122.412 122.820 0.004 0.000 2.131 92 A HA -0.187 4.133 4.320 0.001 0.000 0.220 92 A C 2.092 179.687 177.584 0.019 0.000 1.158 92 A CA 1.326 53.374 52.037 0.018 0.000 0.665 92 A CB -0.340 18.671 19.000 0.018 0.000 0.795 92 A HN 0.555 nan 8.150 nan 0.000 0.460 93 E N -0.815 119.391 120.200 0.010 0.000 2.110 93 E HA -0.107 4.243 4.350 0.001 0.000 0.193 93 E C 1.843 178.452 176.600 0.014 0.000 0.988 93 E CA 1.471 57.877 56.400 0.009 0.000 0.804 93 E CB -0.247 29.454 29.700 0.001 0.000 0.745 93 E HN 0.454 nan 8.360 nan 0.000 0.458 94 V N -0.257 119.669 119.914 0.019 0.000 3.484 94 V HA 0.314 4.434 4.120 0.001 0.000 0.252 94 V C 0.309 176.435 176.094 0.052 0.000 1.282 94 V CA 0.533 62.851 62.300 0.030 0.000 1.104 94 V CB 0.554 32.394 31.823 0.028 0.000 0.868 94 V HN 0.089 nan 8.190 nan 0.000 0.457 95 A N 0.502 123.358 122.820 0.059 0.000 2.354 95 A HA 0.278 4.598 4.320 0.001 0.000 0.281 95 A C 0.849 178.473 177.584 0.067 0.000 1.174 95 A CA 0.103 52.186 52.037 0.076 0.000 0.828 95 A CB -0.020 19.031 19.000 0.084 0.000 1.099 95 A HN 0.522 nan 8.150 nan 0.000 0.516 96 D N 1.749 122.193 120.400 0.074 0.000 2.183 96 D HA 0.016 4.657 4.640 0.001 0.000 0.203 96 D C 0.172 176.520 176.300 0.079 0.000 0.969 96 D CA 1.428 55.471 54.000 0.072 0.000 0.842 96 D CB 0.252 41.097 40.800 0.076 0.000 0.957 96 D HN 0.562 nan 8.370 nan 0.000 0.484 97 I N 1.610 122.226 120.570 0.078 0.000 2.447 97 I HA 0.267 4.437 4.170 0.001 0.000 0.287 97 I C -0.410 175.747 176.117 0.067 0.000 1.023 97 I CA -0.576 60.773 61.300 0.081 0.000 1.083 97 I CB 2.580 40.612 38.000 0.054 0.000 1.245 97 I HN -0.282 nan 8.210 nan 0.000 0.434 98 I N 5.972 126.579 120.570 0.061 0.000 2.325 98 I HA 0.209 4.379 4.170 0.001 0.000 0.291 98 I C 0.188 176.314 176.117 0.016 0.000 1.019 98 I CA -0.230 61.092 61.300 0.036 0.000 1.302 98 I CB 1.236 39.251 38.000 0.024 0.000 1.401 98 I HN 0.590 nan 8.210 nan 0.000 0.485 99 Q N 6.419 126.213 119.800 -0.011 0.000 2.243 99 Q HA 0.419 4.760 4.340 0.001 0.000 0.252 99 Q C -1.094 174.844 176.000 -0.105 0.000 0.909 99 Q CA -0.666 55.105 55.803 -0.052 0.000 0.922 99 Q CB 1.392 30.099 28.738 -0.051 0.000 1.215 99 Q HN 0.480 nan 8.270 nan 0.000 0.427 100 I N 6.233 126.739 120.570 -0.107 0.000 2.355 100 I HA 0.344 4.515 4.170 0.001 0.000 0.288 100 I C -2.222 173.808 176.117 -0.146 0.000 0.999 100 I CA -2.666 58.564 61.300 -0.117 0.000 1.163 100 I CB 0.979 38.940 38.000 -0.066 0.000 1.316 100 I HN 0.516 nan 8.210 nan 0.000 0.454 101 P HA 0.065 nan 4.420 nan 0.000 0.266 101 P C 0.697 177.905 177.300 -0.154 0.000 1.195 101 P CA 0.085 63.078 63.100 -0.178 0.000 0.768 101 P CB 0.890 32.528 31.700 -0.104 0.000 0.838 102 A N 2.926 125.586 122.820 -0.267 0.000 1.917 102 A HA -0.236 4.085 4.320 0.001 0.000 0.219 102 A C 1.679 179.267 177.584 0.005 0.000 1.182 102 A CA 1.806 53.699 52.037 -0.241 0.000 0.633 102 A CB -1.612 17.158 19.000 -0.382 0.000 0.819 102 A HN 0.501 nan 8.150 nan 0.000 0.448 103 F N -0.360 119.618 119.950 0.047 0.000 2.365 103 F HA 0.013 4.540 4.527 0.001 0.000 0.300 103 F C 1.609 177.533 175.800 0.208 0.000 1.090 103 F CA 0.439 58.569 58.000 0.218 0.000 1.408 103 F CB -0.575 38.503 39.000 0.130 0.000 1.060 103 F HN 0.107 nan 8.300 nan 0.000 0.534 104 L N -0.371 121.015 121.223 0.271 0.000 2.700 104 L HA 0.096 4.437 4.340 0.001 0.000 0.234 104 L C 1.909 178.851 176.870 0.120 0.000 1.156 104 L CA -0.086 54.856 54.840 0.170 0.000 0.946 104 L CB -0.723 41.397 42.059 0.101 0.000 1.216 104 L HN 0.231 nan 8.230 nan 0.000 0.493 105 C N -1.294 118.091 119.300 0.140 0.000 2.430 105 C HA 0.006 4.467 4.460 0.001 0.000 0.288 105 C C 2.186 177.233 174.990 0.096 0.000 1.448 105 C CA -0.038 59.024 59.018 0.074 0.000 1.784 105 C CB -0.795 26.948 27.740 0.006 0.000 1.776 105 C HN 0.470 nan 8.230 nan 0.000 0.547 106 R N 0.078 120.665 120.500 0.145 0.000 2.397 106 R HA 0.154 4.495 4.340 0.001 0.000 0.241 106 R C 0.079 176.411 176.300 0.053 0.000 0.914 106 R CA 0.058 56.216 56.100 0.097 0.000 1.071 106 R CB -0.094 30.275 30.300 0.115 0.000 1.116 106 R HN 0.575 nan 8.270 nan 0.000 0.524 107 Q N 1.436 121.270 119.800 0.056 0.000 2.452 107 Q HA 0.093 4.434 4.340 0.001 0.000 0.230 107 Q C 0.814 176.831 176.000 0.029 0.000 1.180 107 Q CA 0.213 56.039 55.803 0.038 0.000 0.914 107 Q CB 0.695 29.461 28.738 0.046 0.000 1.408 107 Q HN 0.054 nan 8.270 nan 0.000 0.520 108 T N 1.479 116.044 114.554 0.019 0.000 2.594 108 T HA -0.219 4.131 4.350 0.001 0.000 0.266 108 T C 0.964 175.680 174.700 0.027 0.000 1.070 108 T CA 1.958 64.067 62.100 0.015 0.000 1.166 108 T CB 0.025 68.893 68.868 -0.001 0.000 0.862 108 T HN 0.502 nan 8.240 nan 0.000 0.436 109 D N 0.639 121.058 120.400 0.031 0.000 2.182 109 D HA -0.043 4.597 4.640 0.001 0.000 0.201 109 D C 2.040 178.363 176.300 0.038 0.000 0.986 109 D CA 0.578 54.602 54.000 0.041 0.000 0.847 109 D CB -0.401 40.427 40.800 0.047 0.000 0.942 109 D HN 0.200 nan 8.370 nan 0.000 0.467 110 L N 0.488 121.729 121.223 0.030 0.000 2.056 110 L HA -0.072 4.269 4.340 0.001 0.000 0.207 110 L C 2.215 179.092 176.870 0.011 0.000 1.078 110 L CA 1.166 56.014 54.840 0.013 0.000 0.749 110 L CB -0.366 41.696 42.059 0.005 0.000 0.901 110 L HN -0.021 nan 8.230 nan 0.000 0.433 111 L N -1.404 119.830 121.223 0.019 0.000 2.027 111 L HA -0.229 4.111 4.340 0.001 0.000 0.206 111 L C 2.461 179.353 176.870 0.037 0.000 1.074 111 L CA 1.286 56.139 54.840 0.023 0.000 0.745 111 L CB -0.637 41.438 42.059 0.026 0.000 0.898 111 L HN 0.249 nan 8.230 nan 0.000 0.433 112 L N -0.332 120.921 121.223 0.050 0.000 2.079 112 L HA -0.213 4.127 4.340 0.001 0.000 0.210 112 L C 2.875 179.776 176.870 0.052 0.000 1.081 112 L CA 1.188 56.070 54.840 0.069 0.000 0.752 112 L CB -0.862 41.251 42.059 0.089 0.000 0.896 112 L HN 0.270 nan 8.230 nan 0.000 0.433 113 A N 0.059 122.903 122.820 0.041 0.000 1.933 113 A HA -0.118 4.202 4.320 0.001 0.000 0.218 113 A C 2.535 180.132 177.584 0.022 0.000 1.175 113 A CA 1.678 53.735 52.037 0.034 0.000 0.628 113 A CB -0.541 18.477 19.000 0.031 0.000 0.814 113 A HN 0.406 nan 8.150 nan 0.000 0.444 114 A N -0.139 122.690 122.820 0.015 0.000 1.872 114 A HA 0.242 4.562 4.320 0.001 0.000 0.214 114 A C 2.514 180.110 177.584 0.021 0.000 1.187 114 A CA 1.833 53.877 52.037 0.011 0.000 0.614 114 A CB -1.062 17.940 19.000 0.004 0.000 0.826 114 A HN 1.038 nan 8.150 nan 0.000 0.442 115 A N 0.122 122.958 122.820 0.026 0.000 1.908 115 A HA -0.228 4.093 4.320 0.001 0.000 0.218 115 A C 2.127 179.723 177.584 0.020 0.000 1.181 115 A CA 2.112 54.165 52.037 0.026 0.000 0.627 115 A CB -0.524 18.497 19.000 0.036 0.000 0.818 115 A HN 0.565 nan 8.150 nan 0.000 0.445 116 K N -0.031 120.382 120.400 0.022 0.000 2.281 116 K HA -0.161 4.160 4.320 0.001 0.000 0.203 116 K C 1.832 178.441 176.600 0.016 0.000 1.046 116 K CA 1.866 58.163 56.287 0.017 0.000 0.938 116 K CB -0.359 32.156 32.500 0.025 0.000 0.737 116 K HN 0.647 nan 8.250 nan 0.000 0.458 117 T N -3.400 111.165 114.554 0.018 0.000 3.035 117 T HA 0.079 4.430 4.350 0.001 0.000 0.268 117 T C 1.492 176.202 174.700 0.018 0.000 1.109 117 T CA 0.978 63.089 62.100 0.019 0.000 1.119 117 T CB -0.151 68.729 68.868 0.020 0.000 0.900 117 T HN 0.431 nan 8.240 nan 0.000 0.503 118 G N 1.291 110.101 108.800 0.016 0.000 2.225 118 G HA2 -0.233 3.727 3.960 0.001 0.000 0.254 118 G HA3 -0.233 3.727 3.960 0.001 0.000 0.254 118 G C 0.354 175.268 174.900 0.023 0.000 0.988 118 G CA -0.092 45.017 45.100 0.015 0.000 0.625 118 G HN 0.614 nan 8.290 nan 0.000 0.527 119 R N 0.811 121.329 120.500 0.029 0.000 2.649 119 R HA 0.700 5.041 4.340 0.001 0.000 0.270 119 R C 0.914 177.244 176.300 0.051 0.000 1.105 119 R CA 0.266 56.391 56.100 0.042 0.000 1.193 119 R CB 0.029 30.355 30.300 0.044 0.000 1.120 119 R HN 0.715 nan 8.270 nan 0.000 0.561 120 A N 0.799 123.665 122.820 0.077 0.000 2.386 120 A HA 0.422 4.743 4.320 0.001 0.000 0.248 120 A C -0.331 177.322 177.584 0.117 0.000 1.082 120 A CA -0.366 51.736 52.037 0.108 0.000 0.789 120 A CB 0.600 19.718 19.000 0.196 0.000 1.025 120 A HN 0.330 nan 8.150 nan 0.000 0.490 121 V N 2.228 122.216 119.914 0.124 0.000 2.588 121 V HA 0.410 4.531 4.120 0.001 0.000 0.304 121 V C -0.584 175.612 176.094 0.170 0.000 1.042 121 V CA -0.805 61.559 62.300 0.107 0.000 0.877 121 V CB 1.875 33.731 31.823 0.054 0.000 0.996 121 V HN 0.942 nan 8.190 nan 0.000 0.425 122 N N 3.522 122.300 118.700 0.130 0.000 2.442 122 N HA 0.518 5.259 4.740 0.001 0.000 0.274 122 N C -1.278 174.238 175.510 0.011 0.000 1.002 122 N CA -0.277 52.846 53.050 0.121 0.000 0.910 122 N CB 1.949 40.465 38.487 0.049 0.000 1.244 122 N HN 0.369 nan 8.380 nan 0.000 0.492 123 V N 4.119 124.036 119.914 0.005 0.000 2.394 123 V HA 0.386 4.507 4.120 0.001 0.000 0.282 123 V C 0.208 176.241 176.094 -0.102 0.000 1.031 123 V CA -0.847 61.423 62.300 -0.049 0.000 0.881 123 V CB 1.204 33.013 31.823 -0.024 0.000 0.982 123 V HN 0.483 nan 8.190 nan 0.000 0.451 124 K N 3.699 123.998 120.400 -0.169 0.000 2.322 124 K HA 0.234 4.555 4.320 0.001 0.000 0.283 124 K C -0.007 176.466 176.600 -0.211 0.000 1.042 124 K CA -0.360 55.784 56.287 -0.239 0.000 0.958 124 K CB 0.986 33.291 32.500 -0.325 0.000 0.984 124 K HN 0.624 nan 8.250 nan 0.000 0.473 125 K N 1.427 121.700 120.400 -0.212 0.000 2.379 125 K HA 0.112 4.433 4.320 0.001 0.000 0.284 125 K C 0.281 176.676 176.600 -0.342 0.000 1.044 125 K CA -0.162 55.987 56.287 -0.230 0.000 0.974 125 K CB 0.492 32.877 32.500 -0.191 0.000 0.962 125 K HN 0.701 nan 8.250 nan 0.000 0.474 126 G N 3.034 111.536 108.800 -0.497 0.000 2.484 126 G HA2 -0.077 3.884 3.960 0.001 0.000 0.235 126 G HA3 -0.077 3.884 3.960 0.001 0.000 0.235 126 G C 0.151 174.566 174.900 -0.807 0.000 1.282 126 G CA -0.405 44.143 45.100 -0.919 0.000 0.857 126 G HN 0.813 nan 8.290 nan 0.000 0.571 127 Q N 0.612 120.084 119.800 -0.546 0.000 2.439 127 Q HA -0.034 4.306 4.340 0.001 0.000 0.211 127 Q C 1.548 177.470 176.000 -0.130 0.000 0.978 127 Q CA 1.295 56.973 55.803 -0.208 0.000 0.897 127 Q CB -0.159 28.602 28.738 0.038 0.000 0.956 127 Q HN 0.813 nan 8.270 nan 0.000 0.483 128 F N -3.077 116.888 119.950 0.025 0.000 2.704 128 F HA 0.358 4.885 4.527 0.001 0.000 0.304 128 F C 0.211 175.991 175.800 -0.032 0.000 1.094 128 F CA -0.928 57.075 58.000 0.004 0.000 1.275 128 F CB 0.023 39.031 39.000 0.014 0.000 1.073 128 F HN -0.131 nan 8.300 nan 0.000 0.586 129 L N 2.060 123.145 121.223 -0.231 0.000 2.312 129 L HA 0.742 5.083 4.340 0.001 0.000 0.281 129 L C 0.228 176.962 176.870 -0.226 0.000 1.070 129 L CA -1.050 53.707 54.840 -0.140 0.000 0.805 129 L CB 0.979 42.890 42.059 -0.248 0.000 1.174 129 L HN 0.218 nan 8.230 nan 0.000 0.434 130 A N 6.997 129.646 122.820 -0.286 0.000 2.340 130 A HA 0.522 4.843 4.320 0.001 0.000 0.268 130 A C -1.679 175.515 177.584 -0.652 0.000 1.100 130 A CA -1.054 50.601 52.037 -0.638 0.000 0.803 130 A CB -0.108 18.324 19.000 -0.946 0.000 1.043 130 A HN 0.737 nan 8.150 nan 0.000 0.488 131 P HA -0.198 nan 4.420 nan 0.000 0.216 131 P C 0.988 178.303 177.300 0.025 0.000 1.150 131 P CA 2.020 64.955 63.100 -0.275 0.000 0.843 131 P CB -0.232 31.349 31.700 -0.198 0.000 0.787 132 W N 0.914 122.342 121.300 0.214 0.000 2.425 132 W HA -0.006 4.655 4.660 0.001 0.000 0.277 132 W C 1.138 177.669 176.519 0.020 0.000 1.231 132 W CA 0.701 58.211 57.345 0.275 0.000 1.248 132 W CB -1.964 27.616 29.460 0.200 0.000 1.117 132 W HN -0.139 nan 8.180 nan 0.000 0.568 133 D N 0.930 121.337 120.400 0.013 0.000 2.371 133 D HA -0.118 4.522 4.640 0.001 0.000 0.221 133 D C 2.066 178.311 176.300 -0.091 0.000 0.986 133 D CA 1.849 55.839 54.000 -0.016 0.000 0.899 133 D CB -0.483 40.304 40.800 -0.021 0.000 0.902 133 D HN 0.412 nan 8.370 nan 0.000 0.530 134 T N -2.028 112.479 114.554 -0.078 0.000 3.055 134 T HA -0.048 4.303 4.350 0.001 0.000 0.265 134 T C 1.739 176.306 174.700 -0.221 0.000 1.111 134 T CA 0.426 62.492 62.100 -0.057 0.000 1.118 134 T CB 0.171 69.103 68.868 0.107 0.000 0.909 134 T HN 0.049 nan 8.240 nan 0.000 0.501 135 K N 1.356 121.334 120.400 -0.704 0.000 2.063 135 K HA -0.142 4.178 4.320 0.001 0.000 0.208 135 K C 2.051 178.368 176.600 -0.471 0.000 1.048 135 K CA 1.479 57.118 56.287 -1.080 0.000 0.928 135 K CB -0.199 31.269 32.500 -1.720 0.000 0.713 135 K HN 0.263 nan 8.250 nan 0.000 0.442 136 N N 0.452 118.964 118.700 -0.312 0.000 2.223 136 N HA -0.132 4.609 4.740 0.001 0.000 0.185 136 N C 1.807 177.252 175.510 -0.108 0.000 1.016 136 N CA 1.070 54.016 53.050 -0.172 0.000 0.863 136 N CB -0.159 38.257 38.487 -0.117 0.000 0.983 136 N HN 0.029 nan 8.380 nan 0.000 0.429 137 V N 0.975 120.835 119.914 -0.091 0.000 2.295 137 V HA -0.162 3.958 4.120 0.001 0.000 0.246 137 V C 2.460 178.541 176.094 -0.022 0.000 1.049 137 V CA 1.158 63.435 62.300 -0.038 0.000 1.024 137 V CB -0.479 31.331 31.823 -0.021 0.000 0.648 137 V HN 0.051 nan 8.190 nan 0.000 0.447 138 V N 0.062 119.958 119.914 -0.030 0.000 2.407 138 V HA -0.289 3.832 4.120 0.001 0.000 0.248 138 V C 2.443 178.539 176.094 0.004 0.000 1.055 138 V CA 2.248 64.552 62.300 0.007 0.000 1.049 138 V CB -0.617 31.236 31.823 0.049 0.000 0.662 138 V HN 0.708 nan 8.190 nan 0.000 0.455 139 E N 0.417 120.595 120.200 -0.036 0.000 2.077 139 E HA -0.265 4.086 4.350 0.001 0.000 0.193 139 E C 2.225 178.852 176.600 0.045 0.000 0.989 139 E CA 1.472 57.868 56.400 -0.008 0.000 0.800 139 E CB -0.046 29.620 29.700 -0.056 0.000 0.746 139 E HN 0.598 nan 8.360 nan 0.000 0.452 140 K N 0.170 120.583 120.400 0.021 0.000 2.025 140 K HA -0.112 4.209 4.320 0.001 0.000 0.207 140 K C 2.318 178.986 176.600 0.113 0.000 1.049 140 K CA 1.328 57.647 56.287 0.053 0.000 0.933 140 K CB -0.143 32.366 32.500 0.015 0.000 0.714 140 K HN 0.195 nan 8.250 nan 0.000 0.438 141 L N 1.232 122.497 121.223 0.070 0.000 2.046 141 L HA -0.217 4.124 4.340 0.001 0.000 0.208 141 L C 2.368 179.280 176.870 0.070 0.000 1.077 141 L CA 1.441 56.319 54.840 0.064 0.000 0.747 141 L CB -0.375 41.706 42.059 0.038 0.000 0.896 141 L HN 0.150 nan 8.230 nan 0.000 0.432 142 K N -0.416 120.027 120.400 0.072 0.000 2.009 142 K HA -0.231 4.089 4.320 0.001 0.000 0.210 142 K C 2.091 178.735 176.600 0.073 0.000 1.049 142 K CA 1.807 58.129 56.287 0.058 0.000 0.929 142 K CB -0.444 32.092 32.500 0.060 0.000 0.714 142 K HN 0.054 nan 8.250 nan 0.000 0.440 143 F N 1.445 121.391 119.950 -0.005 0.000 2.115 143 F HA -0.206 4.322 4.527 0.001 0.000 0.300 143 F C 1.934 177.734 175.800 -0.000 0.000 1.092 143 F CA 1.939 59.937 58.000 -0.003 0.000 1.245 143 F CB -0.517 38.479 39.000 -0.006 0.000 0.995 143 F HN 0.060 nan 8.300 nan 0.000 0.481 144 G N -1.374 107.516 108.800 0.150 0.000 2.776 144 G HA2 0.242 4.202 3.960 0.001 0.000 0.209 144 G HA3 0.242 4.202 3.960 0.001 0.000 0.209 144 G C 1.333 176.217 174.900 -0.027 0.000 1.145 144 G CA 0.471 45.610 45.100 0.064 0.000 0.791 144 G HN 1.059 nan 8.290 nan 0.000 0.530 145 G N -1.621 107.149 108.800 -0.051 0.000 2.179 145 G HA2 0.143 4.103 3.960 0.001 0.000 0.220 145 G HA3 0.143 4.103 3.960 0.001 0.000 0.220 145 G C 0.503 175.392 174.900 -0.019 0.000 0.990 145 G CA 0.158 45.227 45.100 -0.051 0.000 0.646 145 G HN 1.297 nan 8.290 nan 0.000 0.517 146 A N -0.048 122.772 122.820 -0.001 0.000 2.462 146 A HA 0.699 5.019 4.320 0.001 0.000 0.243 146 A C 1.136 178.715 177.584 -0.008 0.000 1.076 146 A CA 1.200 53.239 52.037 0.002 0.000 0.773 146 A CB 0.418 19.426 19.000 0.012 0.000 1.010 146 A HN 0.391 nan 8.150 nan 0.000 0.493 147 K N 0.566 120.958 120.400 -0.013 0.000 2.367 147 K HA 0.108 4.429 4.320 0.001 0.000 0.198 147 K C 0.279 176.848 176.600 -0.051 0.000 1.132 147 K CA 0.282 56.555 56.287 -0.023 0.000 0.941 147 K CB 0.479 32.969 32.500 -0.015 0.000 1.052 147 K HN 0.796 nan 8.250 nan 0.000 0.507 148 E N 2.016 122.181 120.200 -0.058 0.000 2.055 148 E HA 0.282 4.632 4.350 0.001 0.000 0.274 148 E C -1.207 175.278 176.600 -0.191 0.000 0.949 148 E CA -0.208 56.111 56.400 -0.136 0.000 0.775 148 E CB 0.586 30.253 29.700 -0.054 0.000 1.097 148 E HN 0.104 nan 8.360 nan 0.000 0.404 149 I N 4.386 124.775 120.570 -0.302 0.000 2.433 149 I HA 0.337 4.508 4.170 0.001 0.000 0.292 149 I C -1.055 174.828 176.117 -0.391 0.000 1.001 149 I CA -0.879 60.285 61.300 -0.226 0.000 1.119 149 I CB 1.140 39.090 38.000 -0.083 0.000 1.289 149 I HN 0.467 nan 8.210 nan 0.000 0.438 150 Y N 5.603 125.907 120.300 0.006 0.000 2.499 150 Y HA 0.642 5.192 4.550 0.001 0.000 0.347 150 Y C -0.497 175.395 175.900 -0.013 0.000 0.987 150 Y CA -0.793 57.303 58.100 -0.006 0.000 1.044 150 Y CB 1.986 40.433 38.460 -0.022 0.000 1.245 150 Y HN 0.276 nan 8.280 nan 0.000 0.461 151 L N 2.592 123.907 121.223 0.153 0.000 2.356 151 L HA 0.584 4.925 4.340 0.001 0.000 0.277 151 L C -0.694 176.192 176.870 0.027 0.000 0.996 151 L CA -0.530 54.350 54.840 0.067 0.000 0.822 151 L CB 2.129 44.233 42.059 0.075 0.000 1.256 151 L HN 0.647 nan 8.230 nan 0.000 0.413 152 T N 1.259 115.781 114.554 -0.054 0.000 2.797 152 T HA 0.244 4.595 4.350 0.001 0.000 0.279 152 T C -0.391 174.225 174.700 -0.140 0.000 0.991 152 T CA -0.442 61.588 62.100 -0.117 0.000 0.979 152 T CB 1.706 70.424 68.868 -0.249 0.000 0.943 152 T HN 0.406 nan 8.240 nan 0.000 0.444 153 E N 2.524 122.669 120.200 -0.093 0.000 2.194 153 E HA 0.287 4.637 4.350 0.001 0.000 0.284 153 E C 0.501 176.995 176.600 -0.176 0.000 1.035 153 E CA -0.541 55.807 56.400 -0.088 0.000 0.836 153 E CB 0.396 30.123 29.700 0.044 0.000 1.070 153 E HN 0.676 nan 8.360 nan 0.000 0.401 154 R N 3.097 123.478 120.500 -0.199 0.000 2.592 154 R HA 0.488 4.829 4.340 0.001 0.000 0.439 154 R C 0.193 176.405 176.300 -0.147 0.000 0.995 154 R CA -0.206 55.766 56.100 -0.214 0.000 1.141 154 R CB 0.106 30.244 30.300 -0.269 0.000 1.495 154 R HN 0.634 nan 8.270 nan 0.000 0.579 155 G N 0.253 108.972 108.800 -0.135 0.000 2.699 155 G HA2 -0.094 3.866 3.960 0.001 0.000 0.686 155 G HA3 -0.094 3.866 3.960 0.001 0.000 0.686 155 G C -0.853 173.978 174.900 -0.115 0.000 1.301 155 G CA -0.426 44.606 45.100 -0.113 0.000 0.816 155 G HN 0.149 nan 8.290 nan 0.000 0.595 156 T N 0.771 115.274 114.554 -0.085 0.000 2.893 156 T HA 0.640 4.991 4.350 0.001 0.000 0.291 156 T C 0.408 175.129 174.700 0.035 0.000 1.028 156 T CA -0.018 62.049 62.100 -0.056 0.000 0.995 156 T CB 1.683 70.502 68.868 -0.083 0.000 1.051 156 T HN 0.877 nan 8.240 nan 0.000 0.470 157 T N 3.168 117.761 114.554 0.065 0.000 2.792 157 T HA 0.134 4.485 4.350 0.001 0.000 0.286 157 T C -0.705 174.099 174.700 0.173 0.000 0.970 157 T CA 0.462 62.633 62.100 0.119 0.000 1.187 157 T CB -0.582 68.359 68.868 0.120 0.000 0.915 157 T HN 0.397 nan 8.240 nan 0.000 0.529 158 F N 4.303 124.246 119.950 -0.011 0.000 2.564 158 F HA 0.532 5.059 4.527 0.001 0.000 0.368 158 F C 0.765 176.535 175.800 -0.050 0.000 1.127 158 F CA -0.133 57.847 58.000 -0.033 0.000 1.170 158 F CB -0.181 38.800 39.000 -0.031 0.000 1.397 158 F HN 0.907 nan 8.300 nan 0.000 0.493 159 G N 2.977 111.553 108.800 -0.372 0.000 2.698 159 G HA2 -0.288 3.672 3.960 0.001 0.000 0.233 159 G HA3 -0.288 3.672 3.960 0.001 0.000 0.233 159 G C -1.270 173.479 174.900 -0.252 0.000 1.352 159 G CA -0.489 44.328 45.100 -0.472 0.000 0.879 159 G HN 0.509 nan 8.290 nan 0.000 0.567 160 Y N 1.114 121.376 120.300 -0.064 0.000 2.301 160 Y HA 0.437 4.987 4.550 0.001 0.000 0.325 160 Y C 1.437 177.345 175.900 0.013 0.000 1.203 160 Y CA -0.248 57.843 58.100 -0.014 0.000 1.255 160 Y CB 0.766 39.217 38.460 -0.015 0.000 1.232 160 Y HN 0.788 nan 8.280 nan 0.000 0.501 161 N N 0.848 119.680 118.700 0.221 0.000 2.727 161 N HA -0.296 4.445 4.740 0.001 0.000 0.249 161 N C -1.281 174.309 175.510 0.133 0.000 1.048 161 N CA 0.757 53.896 53.050 0.148 0.000 0.714 161 N CB -0.964 37.595 38.487 0.121 0.000 0.959 161 N HN 0.594 nan 8.380 nan 0.000 0.544 162 N N -0.279 118.506 118.700 0.141 0.000 2.504 162 N HA 0.617 5.358 4.740 0.001 0.000 0.268 162 N C -1.891 173.719 175.510 0.168 0.000 1.184 162 N CA -0.573 52.567 53.050 0.151 0.000 0.875 162 N CB 1.247 39.837 38.487 0.172 0.000 1.630 162 N HN 0.098 nan 8.380 nan 0.000 0.486 163 L N 1.045 122.351 121.223 0.137 0.000 2.370 163 L HA 0.755 5.095 4.340 0.001 0.000 0.266 163 L C -0.716 176.173 176.870 0.030 0.000 1.002 163 L CA -1.223 53.675 54.840 0.096 0.000 0.818 163 L CB 2.143 44.233 42.059 0.051 0.000 1.325 163 L HN 0.321 nan 8.230 nan 0.000 0.418 164 V N 2.659 122.546 119.914 -0.045 0.000 2.735 164 V HA 0.533 4.653 4.120 0.001 0.000 0.310 164 V C -0.756 175.221 176.094 -0.194 0.000 1.061 164 V CA -0.525 61.654 62.300 -0.201 0.000 0.913 164 V CB 2.574 34.095 31.823 -0.503 0.000 1.005 164 V HN 0.412 nan 8.190 nan 0.000 0.428 165 V N 5.278 125.052 119.914 -0.233 0.000 2.348 165 V HA 0.341 4.462 4.120 0.001 0.000 0.270 165 V C -0.133 175.710 176.094 -0.418 0.000 1.037 165 V CA -0.434 61.645 62.300 -0.370 0.000 0.872 165 V CB 1.339 32.832 31.823 -0.551 0.000 1.002 165 V HN 0.897 nan 8.190 nan 0.000 0.464 166 D N 4.196 124.399 120.400 -0.329 0.000 2.422 166 D HA 0.206 4.846 4.640 0.001 0.000 0.227 166 D C 0.712 176.877 176.300 -0.225 0.000 1.190 166 D CA -0.311 53.567 54.000 -0.204 0.000 0.905 166 D CB 0.545 41.260 40.800 -0.142 0.000 1.034 166 D HN 0.403 nan 8.370 nan 0.000 0.507 167 F N 2.015 121.921 119.950 -0.073 0.000 2.583 167 F HA -0.014 4.513 4.527 0.001 0.000 0.297 167 F C 2.226 177.991 175.800 -0.057 0.000 1.131 167 F CA 0.513 58.466 58.000 -0.079 0.000 1.467 167 F CB 0.006 38.942 39.000 -0.105 0.000 1.097 167 F HN 0.294 nan 8.300 nan 0.000 0.586 168 R N -0.389 120.164 120.500 0.088 0.000 2.189 168 R HA -0.115 4.225 4.340 0.001 0.000 0.223 168 R C 2.440 178.765 176.300 0.040 0.000 1.092 168 R CA 1.242 57.385 56.100 0.070 0.000 0.989 168 R CB -0.492 29.858 30.300 0.084 0.000 0.876 168 R HN 0.337 nan 8.270 nan 0.000 0.457 169 S N 0.477 116.171 115.700 -0.010 0.000 2.423 169 S HA -0.093 4.377 4.470 0.001 0.000 0.231 169 S C 1.830 176.418 174.600 -0.021 0.000 1.014 169 S CA 0.665 58.845 58.200 -0.034 0.000 0.965 169 S CB -0.112 63.029 63.200 -0.097 0.000 0.785 169 S HN 0.063 nan 8.310 nan 0.000 0.495 170 L N 2.691 123.914 121.223 -0.001 0.000 1.976 170 L HA 0.058 4.398 4.340 0.001 0.000 0.209 170 L C -0.359 176.482 176.870 -0.049 0.000 1.071 170 L CA 1.839 56.677 54.840 -0.003 0.000 0.746 170 L CB -1.547 40.533 42.059 0.034 0.000 0.890 170 L HN 0.277 nan 8.230 nan 0.000 0.432 171 P HA -0.110 nan 4.420 nan 0.000 0.220 171 P C 2.087 179.301 177.300 -0.143 0.000 1.152 171 P CA 1.402 64.451 63.100 -0.085 0.000 0.812 171 P CB 0.155 31.825 31.700 -0.050 0.000 0.792 172 I N -0.569 119.937 120.570 -0.108 0.000 2.142 172 I HA -0.217 3.954 4.170 0.001 0.000 0.240 172 I C 2.721 178.561 176.117 -0.462 0.000 1.078 172 I CA 1.662 62.857 61.300 -0.174 0.000 1.343 172 I CB -0.560 37.473 38.000 0.054 0.000 1.046 172 I HN -0.148 nan 8.210 nan 0.000 0.405 173 M N -0.023 119.438 119.600 -0.231 0.000 2.319 173 M HA -0.158 4.322 4.480 0.001 0.000 0.265 173 M C 2.065 178.216 176.300 -0.249 0.000 1.068 173 M CA 1.120 56.319 55.300 -0.168 0.000 1.118 173 M CB -0.212 32.412 32.600 0.040 0.000 1.395 173 M HN -0.037 nan 8.290 nan 0.000 0.435 174 K N 0.905 121.161 120.400 -0.240 0.000 2.442 174 K HA -0.124 4.197 4.320 0.001 0.000 0.198 174 K C 1.591 178.018 176.600 -0.289 0.000 1.042 174 K CA 1.338 57.511 56.287 -0.189 0.000 0.958 174 K CB -0.111 32.306 32.500 -0.139 0.000 0.766 174 K HN 0.420 nan 8.250 nan 0.000 0.474 175 Q N -1.361 118.088 119.800 -0.584 0.000 2.167 175 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 175 Q C 0.810 176.460 176.000 -0.583 0.000 0.970 175 Q CA 1.242 56.623 55.803 -0.702 0.000 0.855 175 Q CB 0.017 28.070 28.738 -1.140 0.000 0.911 175 Q HN 0.455 nan 8.270 nan 0.000 0.438 176 W N -1.325 119.984 121.300 0.015 0.000 2.868 176 W HA 0.634 5.294 4.660 0.001 0.000 0.320 176 W C 0.292 176.803 176.519 -0.014 0.000 1.076 176 W CA 0.049 57.397 57.345 0.005 0.000 1.576 176 W CB 0.521 29.989 29.460 0.015 0.000 1.030 176 W HN -0.094 nan 8.180 nan 0.000 0.558 177 A N 0.595 123.477 122.820 0.104 0.000 2.566 177 A HA 0.492 4.813 4.320 0.001 0.000 0.290 177 A C -0.896 176.685 177.584 -0.005 0.000 1.071 177 A CA -0.910 51.151 52.037 0.041 0.000 0.658 177 A CB 0.857 19.901 19.000 0.074 0.000 1.285 177 A HN -0.092 nan 8.150 nan 0.000 0.427 178 K N 0.253 120.623 120.400 -0.051 0.000 2.382 178 K HA 0.456 4.777 4.320 0.001 0.000 0.275 178 K C -0.782 175.886 176.600 0.114 0.000 1.009 178 K CA 0.001 56.297 56.287 0.016 0.000 0.970 178 K CB 0.912 33.395 32.500 -0.029 0.000 0.934 178 K HN 0.376 nan 8.250 nan 0.000 0.479 179 V N 4.894 124.868 119.914 0.100 0.000 2.417 179 V HA 0.328 4.448 4.120 0.001 0.000 0.291 179 V C -0.234 175.913 176.094 0.088 0.000 1.024 179 V CA -0.884 61.469 62.300 0.088 0.000 0.861 179 V CB 1.363 33.212 31.823 0.044 0.000 0.985 179 V HN 0.572 nan 8.190 nan 0.000 0.436 180 I N 4.420 125.031 120.570 0.068 0.000 2.441 180 I HA 0.356 4.527 4.170 0.001 0.000 0.295 180 I C -0.760 175.404 176.117 0.078 0.000 0.994 180 I CA -0.823 60.491 61.300 0.023 0.000 1.144 180 I CB 1.628 39.590 38.000 -0.063 0.000 1.314 180 I HN 0.670 nan 8.210 nan 0.000 0.445 181 Y N 5.330 125.643 120.300 0.021 0.000 2.353 181 Y HA 0.291 4.841 4.550 0.001 0.000 0.340 181 Y C 0.096 176.040 175.900 0.074 0.000 0.972 181 Y CA -0.942 57.187 58.100 0.047 0.000 1.157 181 Y CB 0.655 39.192 38.460 0.128 0.000 1.157 181 Y HN 0.505 nan 8.280 nan 0.000 0.495 182 D N 5.349 125.355 120.400 -0.656 0.000 2.402 182 D HA 0.192 4.832 4.640 0.001 0.000 0.235 182 D C 0.735 176.563 176.300 -0.787 0.000 1.226 182 D CA 0.418 54.125 54.000 -0.488 0.000 0.918 182 D CB 1.091 41.619 40.800 -0.453 0.000 1.043 182 D HN 0.796 nan 8.370 nan 0.000 0.506 183 A N 2.998 125.507 122.820 -0.519 0.000 2.015 183 A HA -0.130 4.191 4.320 0.001 0.000 0.219 183 A C 2.063 179.608 177.584 -0.065 0.000 1.163 183 A CA 1.845 53.733 52.037 -0.248 0.000 0.646 183 A CB -0.357 18.711 19.000 0.113 0.000 0.806 183 A HN 0.613 nan 8.150 nan 0.000 0.448 184 T N -3.030 111.483 114.554 -0.068 0.000 2.939 184 T HA -0.053 4.297 4.350 0.001 0.000 0.254 184 T C 1.647 176.217 174.700 -0.216 0.000 1.041 184 T CA 1.363 63.381 62.100 -0.137 0.000 1.142 184 T CB -0.564 68.170 68.868 -0.223 0.000 0.874 184 T HN 0.566 nan 8.240 nan 0.000 0.452 185 H N 0.712 119.759 119.070 -0.038 0.000 2.547 185 H HA 0.358 4.914 4.556 0.001 0.000 0.272 185 H C 2.364 177.645 175.328 -0.078 0.000 0.989 185 H CA 0.869 56.875 56.048 -0.070 0.000 1.214 185 H CB 0.100 29.781 29.762 -0.134 0.000 1.389 185 H HN 0.331 nan 8.280 nan 0.000 0.577 186 S N 0.110 115.799 115.700 -0.017 0.000 2.489 186 S HA -0.061 4.409 4.470 0.001 0.000 0.228 186 S C 1.769 176.404 174.600 0.057 0.000 0.995 186 S CA 0.967 59.165 58.200 -0.003 0.000 0.934 186 S CB 0.121 63.320 63.200 -0.001 0.000 0.771 186 S HN 0.444 nan 8.310 nan 0.000 0.522 187 V N -0.110 119.853 119.914 0.080 0.000 3.319 187 V HA 0.301 4.422 4.120 0.001 0.000 0.317 187 V C 0.304 176.462 176.094 0.107 0.000 1.411 187 V CA -0.526 61.850 62.300 0.127 0.000 1.112 187 V CB -0.668 31.274 31.823 0.198 0.000 1.031 187 V HN 0.378 nan 8.190 nan 0.000 0.448 188 Q N 1.652 121.497 119.800 0.075 0.000 2.314 188 Q HA 0.460 4.800 4.340 0.001 0.000 0.258 188 Q C -0.937 175.117 176.000 0.091 0.000 0.954 188 Q CA -0.480 55.368 55.803 0.076 0.000 0.890 188 Q CB 1.357 30.148 28.738 0.089 0.000 1.210 188 Q HN 0.658 nan 8.270 nan 0.000 0.410 189 L N 7.025 128.304 121.223 0.093 0.000 2.287 189 L HA 0.396 4.737 4.340 0.001 0.000 0.280 189 L C -2.016 174.912 176.870 0.097 0.000 1.055 189 L CA -2.312 52.588 54.840 0.099 0.000 0.863 189 L CB 0.949 43.067 42.059 0.098 0.000 1.245 189 L HN 0.592 nan 8.230 nan 0.000 0.432 190 P HA -0.088 nan 4.420 nan 0.000 0.260 190 P C 0.897 178.258 177.300 0.103 0.000 1.172 190 P CA 0.693 63.863 63.100 0.117 0.000 0.760 190 P CB 0.741 32.529 31.700 0.146 0.000 0.773 191 G N 3.354 112.210 108.800 0.093 0.000 2.402 191 G HA2 -0.287 3.673 3.960 0.001 0.000 0.300 191 G HA3 -0.287 3.673 3.960 0.001 0.000 0.300 191 G C 1.124 176.059 174.900 0.058 0.000 0.987 191 G CA 0.352 45.494 45.100 0.070 0.000 0.881 191 G HN 0.761 nan 8.290 nan 0.000 0.512 192 G N -0.829 108.010 108.800 0.064 0.000 2.551 192 G HA2 0.226 4.187 3.960 0.001 0.000 0.216 192 G HA3 0.226 4.187 3.960 0.001 0.000 0.216 192 G C 1.114 176.042 174.900 0.046 0.000 1.137 192 G CA 0.424 45.559 45.100 0.059 0.000 0.798 192 G HN 0.612 nan 8.290 nan 0.000 0.536 193 L N 1.222 122.471 121.223 0.042 0.000 3.064 193 L HA 0.362 4.703 4.340 0.001 0.000 0.233 193 L C 1.669 178.557 176.870 0.028 0.000 1.333 193 L CA 0.064 54.924 54.840 0.033 0.000 1.140 193 L CB -0.163 41.914 42.059 0.031 0.000 1.519 193 L HN 0.346 nan 8.230 nan 0.000 0.493 194 G N 1.793 110.609 108.800 0.027 0.000 3.377 194 G HA2 -0.388 3.573 3.960 0.001 0.000 0.304 194 G HA3 -0.388 3.573 3.960 0.001 0.000 0.304 194 G C 0.574 175.490 174.900 0.027 0.000 1.366 194 G CA 0.371 45.483 45.100 0.021 0.000 1.020 194 G HN 0.600 nan 8.290 nan 0.000 0.621 195 D N 1.935 122.355 120.400 0.032 0.000 2.395 195 D HA 0.350 4.991 4.640 0.001 0.000 0.226 195 D C 0.648 176.979 176.300 0.051 0.000 1.146 195 D CA 0.557 54.583 54.000 0.044 0.000 0.830 195 D CB 0.250 41.084 40.800 0.056 0.000 0.958 195 D HN 0.662 nan 8.370 nan 0.000 0.501 196 K N -0.865 119.563 120.400 0.047 0.000 2.578 196 K HA 0.405 4.725 4.320 0.001 0.000 0.287 196 K C -0.998 175.635 176.600 0.055 0.000 1.010 196 K CA -0.778 55.540 56.287 0.053 0.000 0.889 196 K CB 2.017 34.545 32.500 0.046 0.000 1.514 196 K HN -0.183 nan 8.250 nan 0.000 0.424 197 S N -0.315 115.422 115.700 0.061 0.000 2.687 197 S HA 0.618 5.088 4.470 0.001 0.000 0.283 197 S C 0.015 174.649 174.600 0.056 0.000 1.170 197 S CA -0.712 57.528 58.200 0.067 0.000 1.008 197 S CB 1.571 64.820 63.200 0.082 0.000 1.026 197 S HN 0.696 nan 8.310 nan 0.000 0.541 198 G N -0.667 108.169 108.800 0.061 0.000 2.971 198 G HA2 0.814 4.774 3.960 0.001 0.000 0.235 198 G HA3 0.814 4.774 3.960 0.001 0.000 0.235 198 G C -0.366 174.567 174.900 0.055 0.000 1.351 198 G CA -0.561 44.571 45.100 0.053 0.000 1.039 198 G HN 1.023 nan 8.290 nan 0.000 0.563 199 G N -1.661 107.173 108.800 0.056 0.000 2.519 199 G HA2 0.474 4.434 3.960 0.001 0.000 0.292 199 G HA3 0.474 4.434 3.960 0.001 0.000 0.292 199 G C -1.151 173.793 174.900 0.073 0.000 1.507 199 G CA -0.806 44.332 45.100 0.062 0.000 0.806 199 G HN 0.523 nan 8.290 nan 0.000 0.523 200 M N 1.852 121.520 119.600 0.113 0.000 1.998 200 M HA 0.313 4.794 4.480 0.001 0.000 0.289 200 M C 1.299 177.626 176.300 0.045 0.000 0.886 200 M CA -0.673 54.691 55.300 0.107 0.000 0.853 200 M CB 1.944 34.739 32.600 0.325 0.000 1.462 200 M HN 0.675 nan 8.290 nan 0.000 0.375 201 R N 2.019 122.508 120.500 -0.018 0.000 2.139 201 R HA -0.188 4.153 4.340 0.001 0.000 0.243 201 R C 1.773 178.033 176.300 -0.066 0.000 1.145 201 R CA 2.438 58.525 56.100 -0.022 0.000 0.976 201 R CB 0.124 30.405 30.300 -0.031 0.000 0.866 201 R HN 0.769 nan 8.270 nan 0.000 0.449 202 E N -0.827 119.236 120.200 -0.228 0.000 2.267 202 E HA -0.196 4.154 4.350 0.001 0.000 0.197 202 E C 0.804 177.199 176.600 -0.343 0.000 0.998 202 E CA 1.036 57.230 56.400 -0.342 0.000 0.830 202 E CB -0.187 29.180 29.700 -0.554 0.000 0.751 202 E HN 0.383 nan 8.360 nan 0.000 0.491 203 F N 0.567 120.567 119.950 0.084 0.000 2.749 203 F HA 0.316 4.844 4.527 0.001 0.000 0.300 203 F C 1.791 177.675 175.800 0.141 0.000 1.103 203 F CA -0.580 57.478 58.000 0.096 0.000 1.342 203 F CB -0.076 38.975 39.000 0.085 0.000 1.098 203 F HN -0.049 nan 8.300 nan 0.000 0.586 204 I N -0.538 120.189 120.570 0.260 0.000 2.069 204 I HA -0.364 3.807 4.170 0.001 0.000 0.237 204 I C 2.527 178.851 176.117 0.344 0.000 1.053 204 I CA 1.549 63.004 61.300 0.259 0.000 1.311 204 I CB -0.518 37.575 38.000 0.155 0.000 1.030 204 I HN 0.065 nan 8.210 nan 0.000 0.398 205 F N 2.947 122.964 119.950 0.111 0.000 2.069 205 F HA -0.099 4.428 4.527 0.001 0.000 0.298 205 F C -0.406 175.454 175.800 0.099 0.000 1.113 205 F CA 1.137 59.193 58.000 0.093 0.000 1.214 205 F CB -2.229 36.802 39.000 0.052 0.000 0.978 205 F HN 0.016 nan 8.300 nan 0.000 0.474 206 P HA -0.202 nan 4.420 nan 0.000 0.215 206 P C 2.270 179.581 177.300 0.018 0.000 1.153 206 P CA 1.791 64.859 63.100 -0.054 0.000 0.853 206 P CB -0.271 31.446 31.700 0.027 0.000 0.788 207 L N -1.222 120.100 121.223 0.165 0.000 2.141 207 L HA -0.094 4.247 4.340 0.001 0.000 0.209 207 L C 2.801 179.736 176.870 0.109 0.000 1.094 207 L CA 1.005 55.958 54.840 0.188 0.000 0.763 207 L CB -0.730 41.562 42.059 0.387 0.000 0.908 207 L HN -0.122 nan 8.230 nan 0.000 0.437 208 I N -0.334 120.396 120.570 0.267 0.000 2.226 208 I HA -0.278 3.893 4.170 0.001 0.000 0.245 208 I C 2.773 178.947 176.117 0.095 0.000 1.100 208 I CA 1.213 62.683 61.300 0.284 0.000 1.374 208 I CB -0.290 37.957 38.000 0.412 0.000 1.057 208 I HN 0.242 nan 8.210 nan 0.000 0.413 209 R N 0.794 121.319 120.500 0.042 0.000 2.091 209 R HA -0.166 4.175 4.340 0.001 0.000 0.238 209 R C 2.449 178.653 176.300 -0.161 0.000 1.136 209 R CA 1.553 57.612 56.100 -0.068 0.000 0.959 209 R CB -0.563 29.624 30.300 -0.189 0.000 0.856 209 R HN 0.370 nan 8.270 nan 0.000 0.437 210 A N 1.583 124.240 122.820 -0.271 0.000 1.883 210 A HA -0.155 4.166 4.320 0.001 0.000 0.217 210 A C 2.458 179.713 177.584 -0.549 0.000 1.186 210 A CA 1.821 53.540 52.037 -0.530 0.000 0.624 210 A CB -0.771 17.691 19.000 -0.895 0.000 0.822 210 A HN 0.403 nan 8.150 nan 0.000 0.444 211 A N -0.076 122.488 122.820 -0.426 0.000 1.892 211 A HA -0.109 4.212 4.320 0.001 0.000 0.218 211 A C 2.337 179.872 177.584 -0.082 0.000 1.188 211 A CA 2.804 54.715 52.037 -0.209 0.000 0.631 211 A CB -1.413 17.388 19.000 -0.331 0.000 0.822 211 A HN 1.199 nan 8.150 nan 0.000 0.447 212 V N -2.656 117.237 119.914 -0.035 0.000 2.667 212 V HA 0.059 4.179 4.120 0.001 0.000 0.252 212 V C 2.484 178.609 176.094 0.051 0.000 1.065 212 V CA 1.618 63.921 62.300 0.005 0.000 1.083 212 V CB -1.423 30.367 31.823 -0.054 0.000 0.692 212 V HN 0.533 nan 8.190 nan 0.000 0.468 213 A N 0.597 123.406 122.820 -0.018 0.000 1.898 213 A HA -0.031 4.289 4.320 0.001 0.000 0.216 213 A C 2.363 179.991 177.584 0.074 0.000 1.181 213 A CA 2.009 54.063 52.037 0.029 0.000 0.620 213 A CB -0.771 18.180 19.000 -0.082 0.000 0.819 213 A HN 0.407 nan 8.150 nan 0.000 0.442 214 V N -0.791 119.078 119.914 -0.074 0.000 2.307 214 V HA 0.223 4.344 4.120 0.001 0.000 0.245 214 V C 1.355 177.342 176.094 -0.178 0.000 1.045 214 V CA 1.454 63.705 62.300 -0.081 0.000 1.024 214 V CB -1.291 30.471 31.823 -0.102 0.000 0.651 214 V HN 1.311 nan 8.190 nan 0.000 0.449 215 G N -0.465 108.150 108.800 -0.308 0.000 3.393 215 G HA2 0.109 4.070 3.960 0.001 0.000 0.676 215 G HA3 0.109 4.070 3.960 0.001 0.000 0.676 215 G C -0.765 173.921 174.900 -0.358 0.000 1.224 215 G CA -0.639 43.980 45.100 -0.802 0.000 1.109 215 G HN 1.030 nan 8.290 nan 0.000 0.519 216 C N 0.288 119.500 119.300 -0.147 0.000 3.323 216 C HA 0.883 5.344 4.460 0.001 0.000 0.324 216 C C 0.563 175.662 174.990 0.181 0.000 1.428 216 C CA -0.475 58.570 59.018 0.044 0.000 1.368 216 C CB 1.855 29.684 27.740 0.149 0.000 1.731 216 C HN 0.617 nan 8.230 nan 0.000 0.455 217 D N 0.271 120.739 120.400 0.113 0.000 2.360 217 D HA 0.393 5.033 4.640 0.001 0.000 0.210 217 D C 0.744 176.829 176.300 -0.358 0.000 1.047 217 D CA 1.243 55.279 54.000 0.059 0.000 0.854 217 D CB 0.977 41.821 40.800 0.073 0.000 0.936 217 D HN 1.079 nan 8.370 nan 0.000 0.514 218 G N -0.344 108.176 108.800 -0.467 0.000 2.466 218 G HA2 0.398 4.358 3.960 0.001 0.000 0.291 218 G HA3 0.398 4.358 3.960 0.001 0.000 0.291 218 G C -1.847 172.865 174.900 -0.314 0.000 1.460 218 G CA -0.513 43.978 45.100 -1.016 0.000 0.791 218 G HN -0.060 nan 8.290 nan 0.000 0.505 219 V N 0.335 120.107 119.914 -0.236 0.000 2.735 219 V HA 0.699 4.819 4.120 0.001 0.000 0.310 219 V C -1.196 174.922 176.094 0.040 0.000 1.061 219 V CA -0.688 61.672 62.300 0.099 0.000 0.913 219 V CB 1.891 33.888 31.823 0.290 0.000 1.005 219 V HN 0.784 nan 8.190 nan 0.000 0.428 220 F N 6.987 126.874 119.950 -0.106 0.000 2.426 220 F HA 0.808 5.335 4.527 0.001 0.000 0.348 220 F C -0.209 175.524 175.800 -0.112 0.000 1.124 220 F CA -0.655 57.266 58.000 -0.131 0.000 1.008 220 F CB 1.200 40.108 39.000 -0.153 0.000 1.139 220 F HN 0.548 nan 8.300 nan 0.000 0.452 221 M N 4.629 124.038 119.600 -0.318 0.000 2.277 221 M HA 0.507 4.987 4.480 0.001 0.000 0.282 221 M C -1.847 174.250 176.300 -0.338 0.000 1.074 221 M CA -0.688 54.488 55.300 -0.207 0.000 0.954 221 M CB 2.213 34.764 32.600 -0.081 0.000 1.672 221 M HN 0.448 nan 8.290 nan 0.000 0.471 222 E N 1.588 121.630 120.200 -0.264 0.000 2.313 222 E HA 0.572 4.922 4.350 0.001 0.000 0.272 222 E C -0.607 175.908 176.600 -0.142 0.000 1.038 222 E CA -0.450 55.809 56.400 -0.234 0.000 0.863 222 E CB 2.085 31.695 29.700 -0.149 0.000 1.060 222 E HN 0.704 nan 8.360 nan 0.000 0.402 223 T N 0.994 115.478 114.554 -0.116 0.000 2.864 223 T HA 0.293 4.644 4.350 0.001 0.000 0.299 223 T C -1.809 172.908 174.700 0.029 0.000 1.166 223 T CA -0.595 61.475 62.100 -0.051 0.000 1.007 223 T CB 1.459 70.281 68.868 -0.076 0.000 1.219 223 T HN 0.494 nan 8.240 nan 0.000 0.506 224 H N 1.946 120.979 119.070 -0.062 0.000 3.112 224 H HA 0.321 4.877 4.556 0.001 0.000 0.347 224 H C -2.412 172.897 175.328 -0.032 0.000 1.188 224 H CA -1.405 54.619 56.048 -0.041 0.000 1.240 224 H CB 2.681 32.419 29.762 -0.040 0.000 1.920 224 H HN 0.375 nan 8.280 nan 0.000 0.535 225 P HA -0.076 nan 4.420 nan 0.000 0.218 225 P C -0.365 177.027 177.300 0.153 0.000 1.149 225 P CA 1.168 64.277 63.100 0.014 0.000 0.817 225 P CB 0.760 32.413 31.700 -0.078 0.000 0.785 226 E N -1.067 119.391 120.200 0.430 0.000 3.132 226 E HA 0.190 4.541 4.350 0.001 0.000 0.241 226 E C -2.193 174.428 176.600 0.034 0.000 1.196 226 E CA -1.980 54.544 56.400 0.207 0.000 0.869 226 E CB 1.284 31.069 29.700 0.142 0.000 1.387 226 E HN 0.024 nan 8.360 nan 0.000 0.393 227 P HA -0.319 nan 4.420 nan 0.000 0.219 227 P C 1.396 178.579 177.300 -0.196 0.000 1.161 227 P CA 1.459 64.479 63.100 -0.134 0.000 0.909 227 P CB 0.229 31.901 31.700 -0.047 0.000 0.793 228 E N 0.373 120.503 120.200 -0.117 0.000 2.333 228 E HA -0.190 4.160 4.350 0.001 0.000 0.198 228 E C 1.188 177.711 176.600 -0.129 0.000 1.007 228 E CA 1.398 57.738 56.400 -0.099 0.000 0.845 228 E CB -0.867 28.799 29.700 -0.056 0.000 0.766 228 E HN 0.340 nan 8.360 nan 0.000 0.507 229 K N 0.573 120.862 120.400 -0.184 0.000 2.374 229 K HA 0.305 4.625 4.320 0.001 0.000 0.196 229 K C 0.450 176.877 176.600 -0.289 0.000 1.023 229 K CA 0.273 56.455 56.287 -0.174 0.000 1.103 229 K CB 0.678 33.130 32.500 -0.080 0.000 0.848 229 K HN 0.098 nan 8.250 nan 0.000 0.528 230 A N 1.386 123.912 122.820 -0.491 0.000 2.520 230 A HA 0.054 4.374 4.320 0.001 0.000 0.245 230 A C 1.006 178.462 177.584 -0.212 0.000 1.072 230 A CA -0.025 51.727 52.037 -0.476 0.000 0.761 230 A CB -0.007 18.720 19.000 -0.454 0.000 1.004 230 A HN 0.298 nan 8.150 nan 0.000 0.499 231 L N 1.637 122.746 121.223 -0.190 0.000 2.622 231 L HA 0.060 4.401 4.340 0.001 0.000 0.233 231 L C 0.999 177.855 176.870 -0.023 0.000 1.156 231 L CA 0.727 55.460 54.840 -0.179 0.000 0.866 231 L CB -0.372 41.371 42.059 -0.527 0.000 0.980 231 L HN 0.632 nan 8.230 nan 0.000 0.448 232 S N -0.691 115.006 115.700 -0.005 0.000 2.543 232 S HA 0.216 4.686 4.470 0.001 0.000 0.271 232 S C -0.445 174.173 174.600 0.030 0.000 1.148 232 S CA -0.722 57.515 58.200 0.062 0.000 0.914 232 S CB 0.938 64.219 63.200 0.134 0.000 1.096 232 S HN 0.351 nan 8.310 nan 0.000 0.471 233 D N 1.918 122.341 120.400 0.040 0.000 2.911 233 D HA -0.229 4.412 4.640 0.001 0.000 0.227 233 D C 1.239 177.522 176.300 -0.029 0.000 1.164 233 D CA 0.837 54.849 54.000 0.021 0.000 0.782 233 D CB -1.066 39.759 40.800 0.041 0.000 1.094 233 D HN 0.675 nan 8.370 nan 0.000 0.425 234 A N 0.320 123.113 122.820 -0.046 0.000 1.915 234 A HA -0.184 4.137 4.320 0.001 0.000 0.220 234 A C -0.196 177.352 177.584 -0.061 0.000 1.198 234 A CA 1.952 53.940 52.037 -0.082 0.000 0.647 234 A CB -1.283 17.670 19.000 -0.079 0.000 0.825 234 A HN 0.299 nan 8.150 nan 0.000 0.456 235 P HA -0.092 nan 4.420 nan 0.000 0.226 235 P C 1.182 178.465 177.300 -0.029 0.000 1.146 235 P CA 1.865 64.952 63.100 -0.022 0.000 0.773 235 P CB -0.096 31.605 31.700 0.002 0.000 0.772 236 T N -5.919 108.605 114.554 -0.049 0.000 2.954 236 T HA 0.403 4.754 4.350 0.001 0.000 0.252 236 T C 0.913 175.568 174.700 -0.074 0.000 0.983 236 T CA -0.048 62.012 62.100 -0.066 0.000 0.941 236 T CB -0.430 68.368 68.868 -0.117 0.000 1.141 236 T HN 0.002 nan 8.240 nan 0.000 0.500 237 A N 2.005 124.782 122.820 -0.072 0.000 2.540 237 A HA 0.550 4.870 4.320 0.001 0.000 0.239 237 A C 0.158 177.720 177.584 -0.037 0.000 1.061 237 A CA -0.219 51.786 52.037 -0.054 0.000 0.758 237 A CB -0.264 18.721 19.000 -0.026 0.000 0.991 237 A HN 0.614 nan 8.150 nan 0.000 0.502 238 L N 3.865 125.066 121.223 -0.038 0.000 2.326 238 L HA 0.299 4.640 4.340 0.001 0.000 0.278 238 L C -2.042 174.816 176.870 -0.019 0.000 1.092 238 L CA -1.946 52.873 54.840 -0.035 0.000 0.810 238 L CB 1.429 43.456 42.059 -0.053 0.000 1.153 238 L HN 0.450 nan 8.230 nan 0.000 0.439 239 P HA 0.003 nan 4.420 nan 0.000 0.266 239 P C 0.850 178.140 177.300 -0.017 0.000 1.195 239 P CA 0.002 63.101 63.100 -0.003 0.000 0.768 239 P CB 0.655 32.350 31.700 -0.009 0.000 0.838 240 L N 2.271 123.487 121.223 -0.013 0.000 2.043 240 L HA -0.273 4.067 4.340 0.001 0.000 0.212 240 L C 2.195 179.048 176.870 -0.030 0.000 1.075 240 L CA 2.409 57.231 54.840 -0.029 0.000 0.752 240 L CB -0.740 41.298 42.059 -0.035 0.000 0.891 240 L HN 0.475 nan 8.230 nan 0.000 0.432 241 S N -1.369 114.317 115.700 -0.024 0.000 2.474 241 S HA -0.204 4.267 4.470 0.001 0.000 0.235 241 S C 1.653 176.237 174.600 -0.026 0.000 0.997 241 S CA 0.733 58.921 58.200 -0.021 0.000 0.949 241 S CB -0.256 62.935 63.200 -0.016 0.000 0.766 241 S HN 0.546 nan 8.310 nan 0.000 0.517 242 Q N 0.117 119.893 119.800 -0.041 0.000 2.389 242 Q HA 0.189 4.529 4.340 0.001 0.000 0.204 242 Q C 1.553 177.498 176.000 -0.091 0.000 0.944 242 Q CA 0.265 56.025 55.803 -0.071 0.000 0.908 242 Q CB -0.366 28.319 28.738 -0.089 0.000 1.002 242 Q HN 0.420 nan 8.270 nan 0.000 0.493 243 L N 1.302 122.491 121.223 -0.056 0.000 2.012 243 L HA -0.239 4.101 4.340 0.001 0.000 0.210 243 L C 2.457 179.328 176.870 0.001 0.000 1.073 243 L CA 1.744 56.561 54.840 -0.039 0.000 0.748 243 L CB -0.786 41.269 42.059 -0.007 0.000 0.891 243 L HN 0.220 nan 8.230 nan 0.000 0.431 244 E N 0.143 120.382 120.200 0.064 0.000 2.049 244 E HA -0.229 4.121 4.350 0.001 0.000 0.198 244 E C 2.186 178.864 176.600 0.130 0.000 1.007 244 E CA 1.683 58.195 56.400 0.187 0.000 0.809 244 E CB -0.504 29.289 29.700 0.155 0.000 0.749 244 E HN 0.472 nan 8.360 nan 0.000 0.450 245 G N 1.275 110.091 108.800 0.026 0.000 2.440 245 G HA2 -0.225 3.736 3.960 0.001 0.000 0.218 245 G HA3 -0.225 3.736 3.960 0.001 0.000 0.218 245 G C 1.877 176.712 174.900 -0.108 0.000 1.154 245 G CA 0.985 46.077 45.100 -0.014 0.000 0.767 245 G HN 0.314 nan 8.290 nan 0.000 0.552 246 I N 0.708 121.122 120.570 -0.259 0.000 2.315 246 I HA -0.103 4.067 4.170 0.001 0.000 0.248 246 I C 2.484 178.506 176.117 -0.159 0.000 1.117 246 I CA 0.395 61.456 61.300 -0.399 0.000 1.404 246 I CB -0.138 37.574 38.000 -0.480 0.000 1.071 246 I HN 0.075 nan 8.210 nan 0.000 0.419 247 I N 0.780 121.257 120.570 -0.155 0.000 2.226 247 I HA -0.257 3.913 4.170 0.001 0.000 0.245 247 I C 2.579 178.515 176.117 -0.302 0.000 1.100 247 I CA 1.505 62.635 61.300 -0.284 0.000 1.374 247 I CB -1.337 36.337 38.000 -0.543 0.000 1.057 247 I HN 0.260 nan 8.210 nan 0.000 0.413 248 E N 1.604 121.730 120.200 -0.123 0.000 2.058 248 E HA -0.197 4.153 4.350 0.001 0.000 0.194 248 E C 2.219 178.839 176.600 0.034 0.000 0.997 248 E CA 1.984 58.416 56.400 0.055 0.000 0.801 248 E CB -0.267 29.554 29.700 0.202 0.000 0.746 248 E HN 0.378 nan 8.360 nan 0.000 0.450 249 A N 0.609 123.470 122.820 0.069 0.000 1.883 249 A HA -0.167 4.153 4.320 0.001 0.000 0.217 249 A C 2.448 180.067 177.584 0.059 0.000 1.186 249 A CA 1.665 53.782 52.037 0.133 0.000 0.624 249 A CB -0.835 18.386 19.000 0.368 0.000 0.822 249 A HN 0.380 nan 8.150 nan 0.000 0.444 250 I N -0.275 120.305 120.570 0.016 0.000 2.091 250 I HA -0.325 3.846 4.170 0.001 0.000 0.239 250 I C 2.472 178.475 176.117 -0.189 0.000 1.061 250 I CA 1.620 62.869 61.300 -0.085 0.000 1.317 250 I CB -0.430 37.499 38.000 -0.118 0.000 1.031 250 I HN 0.327 nan 8.210 nan 0.000 0.401 251 L N 0.097 121.208 121.223 -0.187 0.000 2.042 251 L HA -0.243 4.098 4.340 0.001 0.000 0.210 251 L C 2.517 179.331 176.870 -0.093 0.000 1.076 251 L CA 1.566 56.308 54.840 -0.163 0.000 0.749 251 L CB -0.708 41.295 42.059 -0.093 0.000 0.893 251 L HN 0.299 nan 8.230 nan 0.000 0.432 252 E N 0.162 120.337 120.200 -0.041 0.000 2.110 252 E HA -0.193 4.158 4.350 0.001 0.000 0.193 252 E C 2.295 178.871 176.600 -0.039 0.000 0.988 252 E CA 1.124 57.512 56.400 -0.020 0.000 0.804 252 E CB -0.042 29.666 29.700 0.014 0.000 0.745 252 E HN 0.516 nan 8.360 nan 0.000 0.458 253 I N 0.538 121.081 120.570 -0.046 0.000 2.286 253 I HA -0.214 3.956 4.170 0.001 0.000 0.245 253 I C 2.701 178.779 176.117 -0.065 0.000 1.104 253 I CA 0.721 61.994 61.300 -0.046 0.000 1.397 253 I CB -0.163 37.815 38.000 -0.037 0.000 1.072 253 I HN 0.004 nan 8.210 nan 0.000 0.417 254 R N 1.287 121.723 120.500 -0.107 0.000 2.091 254 R HA -0.252 4.089 4.340 0.001 0.000 0.238 254 R C 2.212 178.417 176.300 -0.157 0.000 1.136 254 R CA 1.960 57.990 56.100 -0.116 0.000 0.959 254 R CB -0.225 29.932 30.300 -0.238 0.000 0.856 254 R HN 0.329 nan 8.270 nan 0.000 0.437 255 E N -0.441 119.681 120.200 -0.129 0.000 2.118 255 E HA -0.176 4.175 4.350 0.001 0.000 0.195 255 E C 1.684 178.195 176.600 -0.148 0.000 0.992 255 E CA 1.366 57.691 56.400 -0.124 0.000 0.804 255 E CB 0.078 29.732 29.700 -0.076 0.000 0.741 255 E HN 0.277 nan 8.360 nan 0.000 0.458 256 V N -0.562 119.282 119.914 -0.117 0.000 3.354 256 V HA 0.164 4.285 4.120 0.001 0.000 0.258 256 V C 1.561 177.590 176.094 -0.108 0.000 1.159 256 V CA 1.260 63.502 62.300 -0.097 0.000 1.125 256 V CB 0.528 32.333 31.823 -0.029 0.000 0.774 256 V HN 0.392 nan 8.190 nan 0.000 0.464 257 A N -0.270 122.461 122.820 -0.149 0.000 2.140 257 A HA 0.070 4.391 4.320 0.001 0.000 0.209 257 A C 2.344 179.555 177.584 -0.622 0.000 1.181 257 A CA 1.071 53.035 52.037 -0.121 0.000 0.824 257 A CB -0.352 18.669 19.000 0.035 0.000 0.879 257 A HN 0.707 nan 8.150 nan 0.000 0.480 258 S N 1.749 116.881 115.700 -0.946 0.000 2.402 258 S HA -0.299 4.172 4.470 0.001 0.000 0.233 258 S C 1.883 175.981 174.600 -0.837 0.000 1.030 258 S CA 1.688 58.996 58.200 -1.486 0.000 1.003 258 S CB -0.588 62.201 63.200 -0.686 0.000 0.813 258 S HN 0.760 nan 8.310 nan 0.000 0.477 259 K N 0.167 120.187 120.400 -0.633 0.000 2.280 259 K HA -0.107 4.214 4.320 0.001 0.000 0.202 259 K C 1.047 177.338 176.600 -0.516 0.000 1.047 259 K CA 1.260 57.211 56.287 -0.559 0.000 0.942 259 K CB -0.442 31.650 32.500 -0.679 0.000 0.739 259 K HN 0.506 nan 8.250 nan 0.000 0.457 260 Y N -0.082 120.106 120.300 -0.186 0.000 2.457 260 Y HA 0.181 4.732 4.550 0.001 0.000 0.263 260 Y C -0.074 175.872 175.900 0.077 0.000 1.164 260 Y CA -1.015 57.054 58.100 -0.053 0.000 1.274 260 Y CB -0.185 38.252 38.460 -0.038 0.000 1.097 260 Y HN -0.117 nan 8.280 nan 0.000 0.523 261 Y N 1.951 122.295 120.300 0.074 0.000 2.620 261 Y HA 0.098 4.649 4.550 0.001 0.000 0.330 261 Y C 0.762 176.683 175.900 0.035 0.000 1.186 261 Y CA -0.976 57.151 58.100 0.046 0.000 1.467 261 Y CB -0.056 38.416 38.460 0.021 0.000 1.262 261 Y HN 0.084 nan 8.280 nan 0.000 0.550 262 E N 1.013 121.322 120.200 0.182 0.000 2.373 262 E HA 0.159 4.510 4.350 0.001 0.000 0.267 262 E C -0.006 176.635 176.600 0.069 0.000 1.032 262 E CA -0.032 56.426 56.400 0.096 0.000 0.889 262 E CB 0.331 30.062 29.700 0.053 0.000 0.984 262 E HN 0.465 nan 8.360 nan 0.000 0.425 263 T N 2.984 117.567 114.554 0.048 0.000 2.899 263 T HA 0.388 4.738 4.350 0.001 0.000 0.295 263 T C 0.745 175.449 174.700 0.006 0.000 1.033 263 T CA -0.474 61.644 62.100 0.031 0.000 1.084 263 T CB 0.055 68.938 68.868 0.025 0.000 0.979 263 T HN 0.466 nan 8.240 nan 0.000 0.532 264 I N 0.000 120.567 120.570 -0.005 0.000 2.984 264 I HA 0.000 4.171 4.170 0.001 0.000 0.288 264 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 264 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494