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 1viq_1_C DATA FIRST_RESID 6 DATA SEQUENCE LPVTFGKNDV EIIARETLYR GFSSLDLYRF RHRLFNGQMS HEVRREIFER DATA SEQUENCE GHAAVLLPFD PVRDEVVLIE QIRIAAYDTS ETPWLLEMVA GMIEEGESVE DATA SEQUENCE DVARREAIEE AGLIVKRTKP VLSFLASPGG TSERSSIMVG EVDATTAXXX DATA SEQUENCE XXXXXXNEDI RVHVVSREQA YQWVEEGKID NAASVIALQW LQLHHQALKN DATA SEQUENCE EWA 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.869 176.870 -0.002 0.000 1.165 6 L CA 0.000 54.842 54.840 0.004 0.000 0.813 6 L CB 0.000 42.062 42.059 0.006 0.000 0.961 7 P HA 0.320 nan 4.420 nan 0.000 0.230 7 P C -0.031 177.268 177.300 -0.001 0.000 1.168 7 P CA 0.960 64.058 63.100 -0.004 0.000 0.793 7 P CB 0.560 32.261 31.700 0.001 0.000 0.851 8 V N 0.476 120.398 119.914 0.014 0.000 2.417 8 V HA 0.242 4.362 4.120 -0.000 0.000 0.291 8 V C 0.853 176.956 176.094 0.016 0.000 1.024 8 V CA -0.071 62.247 62.300 0.031 0.000 0.861 8 V CB 1.707 33.565 31.823 0.058 0.000 0.985 8 V HN 0.013 nan 8.190 nan 0.000 0.436 9 T N 2.542 117.083 114.554 -0.021 0.000 2.987 9 T HA 0.327 4.676 4.350 -0.000 0.000 0.248 9 T C 0.569 175.304 174.700 0.058 0.000 0.997 9 T CA 0.065 62.147 62.100 -0.029 0.000 1.013 9 T CB 0.075 68.885 68.868 -0.097 0.000 1.077 9 T HN 0.327 nan 8.240 nan 0.000 0.483 10 F N 1.930 121.907 119.950 0.045 0.000 2.595 10 F HA 0.431 4.958 4.527 -0.000 0.000 0.359 10 F C 1.432 177.232 175.800 0.001 0.000 1.147 10 F CA -0.214 57.787 58.000 0.002 0.000 1.341 10 F CB 0.479 39.443 39.000 -0.060 0.000 1.104 10 F HN 0.203 nan 8.300 nan 0.000 0.603 11 G N 1.523 110.443 108.800 0.201 0.000 2.975 11 G HA2 0.285 4.245 3.960 -0.000 0.000 0.291 11 G HA3 0.285 4.245 3.960 -0.000 0.000 0.291 11 G C -0.288 174.640 174.900 0.047 0.000 1.334 11 G CA -0.801 44.357 45.100 0.096 0.000 0.843 11 G HN 0.511 nan 8.290 nan 0.000 0.548 12 K N 0.379 120.795 120.400 0.027 0.000 2.288 12 K HA -0.066 4.254 4.320 -0.000 0.000 0.201 12 K C 1.797 178.402 176.600 0.009 0.000 1.048 12 K CA 1.114 57.406 56.287 0.009 0.000 0.956 12 K CB -0.007 32.495 32.500 0.004 0.000 0.746 12 K HN 0.496 nan 8.250 nan 0.000 0.461 13 N N 1.483 120.194 118.700 0.017 0.000 2.520 13 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 13 N C 0.451 175.961 175.510 -0.000 0.000 1.068 13 N CA 0.979 54.037 53.050 0.014 0.000 0.911 13 N CB -0.071 38.431 38.487 0.025 0.000 0.961 13 N HN 0.244 nan 8.380 nan 0.000 0.446 14 D N 0.461 120.851 120.400 -0.016 0.000 2.369 14 D HA 0.116 4.756 4.640 -0.000 0.000 0.211 14 D C -0.039 176.212 176.300 -0.081 0.000 1.077 14 D CA 0.092 54.036 54.000 -0.093 0.000 0.842 14 D CB 1.237 41.917 40.800 -0.200 0.000 0.947 14 D HN 0.083 nan 8.370 nan 0.000 0.509 15 V N 0.867 120.773 119.914 -0.014 0.000 2.555 15 V HA 0.335 4.455 4.120 -0.000 0.000 0.302 15 V C -0.038 176.089 176.094 0.054 0.000 1.038 15 V CA -0.911 61.418 62.300 0.048 0.000 0.887 15 V CB 2.692 34.538 31.823 0.038 0.000 0.991 15 V HN -0.109 nan 8.190 nan 0.000 0.434 16 E N 4.061 124.319 120.200 0.097 0.000 2.149 16 E HA 0.444 4.794 4.350 -0.000 0.000 0.255 16 E C -1.061 175.624 176.600 0.141 0.000 0.888 16 E CA -0.539 55.908 56.400 0.080 0.000 0.742 16 E CB 1.088 30.814 29.700 0.045 0.000 1.164 16 E HN 0.713 nan 8.360 nan 0.000 0.422 17 I N 6.416 127.050 120.570 0.106 0.000 2.347 17 I HA 0.054 4.224 4.170 -0.000 0.000 0.294 17 I C 1.102 177.269 176.117 0.083 0.000 1.090 17 I CA -0.065 61.311 61.300 0.126 0.000 1.314 17 I CB 0.626 38.650 38.000 0.042 0.000 1.423 17 I HN 0.709 nan 8.210 nan 0.000 0.503 18 I N 5.638 126.277 120.570 0.115 0.000 2.277 18 I HA -0.004 4.166 4.170 -0.000 0.000 0.243 18 I C 1.015 177.147 176.117 0.024 0.000 1.094 18 I CA 1.010 62.344 61.300 0.058 0.000 1.393 18 I CB 0.179 38.213 38.000 0.057 0.000 1.078 18 I HN 0.712 nan 8.210 nan 0.000 0.417 19 A N -0.103 122.732 122.820 0.026 0.000 2.605 19 A HA 0.725 5.045 4.320 -0.000 0.000 0.294 19 A C -1.019 176.527 177.584 -0.063 0.000 1.062 19 A CA -0.739 51.287 52.037 -0.018 0.000 0.682 19 A CB 1.159 20.161 19.000 0.004 0.000 1.278 19 A HN 0.047 nan 8.150 nan 0.000 0.410 20 R N 1.542 121.966 120.500 -0.128 0.000 2.451 20 R HA 0.456 4.796 4.340 -0.000 0.000 0.307 20 R C -1.392 174.860 176.300 -0.080 0.000 0.965 20 R CA -0.387 55.595 56.100 -0.197 0.000 0.865 20 R CB 1.996 32.068 30.300 -0.380 0.000 1.174 20 R HN 0.777 nan 8.270 nan 0.000 0.455 21 E N 2.461 122.656 120.200 -0.009 0.000 2.149 21 E HA 0.141 4.491 4.350 -0.000 0.000 0.255 21 E C -0.662 175.963 176.600 0.042 0.000 0.888 21 E CA -0.575 55.834 56.400 0.016 0.000 0.742 21 E CB 1.603 31.320 29.700 0.029 0.000 1.164 21 E HN 0.357 nan 8.360 nan 0.000 0.422 22 T N 3.409 117.979 114.554 0.026 0.000 2.656 22 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 22 T C 1.238 175.977 174.700 0.064 0.000 1.017 22 T CA 0.490 62.615 62.100 0.042 0.000 1.216 22 T CB 0.164 69.036 68.868 0.006 0.000 0.989 22 T HN 0.432 nan 8.240 nan 0.000 0.507 23 L N 1.997 123.287 121.223 0.110 0.000 2.408 23 L HA 0.344 4.684 4.340 -0.000 0.000 0.215 23 L C 0.369 177.357 176.870 0.196 0.000 1.081 23 L CA 0.274 55.193 54.840 0.131 0.000 0.840 23 L CB 0.114 42.257 42.059 0.138 0.000 1.002 23 L HN 0.680 nan 8.230 nan 0.000 0.468 24 Y N -0.041 120.296 120.300 0.061 0.000 2.521 24 Y HA 0.491 5.041 4.550 -0.000 0.000 0.332 24 Y C -1.099 174.839 175.900 0.064 0.000 1.121 24 Y CA -1.252 56.885 58.100 0.061 0.000 1.037 24 Y CB 1.386 39.889 38.460 0.072 0.000 1.330 24 Y HN -0.110 nan 8.280 nan 0.000 0.452 25 R N 4.172 124.181 120.500 -0.819 0.000 2.631 25 R HA 0.607 4.947 4.340 -0.000 0.000 0.289 25 R C -1.032 174.861 176.300 -0.679 0.000 1.303 25 R CA -0.056 55.750 56.100 -0.490 0.000 0.989 25 R CB 0.853 31.013 30.300 -0.233 0.000 1.208 25 R HN 0.947 nan 8.270 nan 0.000 0.461 26 G N 1.618 110.209 108.800 -0.349 0.000 3.356 26 G HA2 0.087 4.046 3.960 -0.000 0.000 0.178 26 G HA3 0.087 4.046 3.960 -0.000 0.000 0.178 26 G C 0.028 175.016 174.900 0.146 0.000 1.175 26 G CA -0.348 44.760 45.100 0.013 0.000 0.840 26 G HN 0.410 nan 8.290 nan 0.000 0.658 27 F N 1.436 121.460 119.950 0.124 0.000 2.102 27 F HA 0.130 4.657 4.527 -0.000 0.000 0.298 27 F C 1.461 177.299 175.800 0.063 0.000 1.105 27 F CA 1.549 59.594 58.000 0.074 0.000 1.239 27 F CB 0.059 39.105 39.000 0.077 0.000 0.991 27 F HN 0.177 nan 8.300 nan 0.000 0.474 28 S N -1.255 114.645 115.700 0.332 0.000 2.739 28 S HA 0.553 5.023 4.470 -0.000 0.000 0.306 28 S C -0.615 174.141 174.600 0.260 0.000 1.115 28 S CA -0.289 58.013 58.200 0.170 0.000 0.985 28 S CB 1.622 64.953 63.200 0.218 0.000 1.133 28 S HN 0.279 nan 8.310 nan 0.000 0.541 29 S N 0.277 116.073 115.700 0.160 0.000 2.541 29 S HA 0.703 5.173 4.470 -0.000 0.000 0.280 29 S C -1.604 173.177 174.600 0.301 0.000 1.112 29 S CA -0.712 57.628 58.200 0.233 0.000 0.925 29 S CB 1.112 64.352 63.200 0.066 0.000 1.067 29 S HN 0.506 nan 8.310 nan 0.000 0.479 30 L N 3.164 124.602 121.223 0.358 0.000 2.305 30 L HA 0.695 5.035 4.340 -0.000 0.000 0.284 30 L C -1.253 175.755 176.870 0.230 0.000 1.013 30 L CA 0.007 55.039 54.840 0.321 0.000 0.819 30 L CB 1.408 43.639 42.059 0.287 0.000 1.227 30 L HN 0.765 nan 8.230 nan 0.000 0.417 31 D N 3.685 124.223 120.400 0.231 0.000 2.350 31 D HA 0.452 5.092 4.640 -0.000 0.000 0.238 31 D C -1.176 175.278 176.300 0.256 0.000 0.989 31 D CA -0.230 53.897 54.000 0.212 0.000 0.921 31 D CB 2.660 43.577 40.800 0.194 0.000 1.297 31 D HN 0.318 nan 8.370 nan 0.000 0.490 32 L N 1.851 123.204 121.223 0.216 0.000 2.294 32 L HA 0.319 4.659 4.340 -0.000 0.000 0.283 32 L C -1.149 175.902 176.870 0.302 0.000 1.015 32 L CA -0.483 54.505 54.840 0.247 0.000 0.831 32 L CB 0.423 42.577 42.059 0.158 0.000 1.217 32 L HN 0.289 nan 8.230 nan 0.000 0.420 33 Y N 5.013 125.397 120.300 0.141 0.000 2.402 33 Y HA 0.342 4.891 4.550 -0.000 0.000 0.333 33 Y C 0.451 176.528 175.900 0.295 0.000 1.076 33 Y CA -0.695 57.519 58.100 0.189 0.000 1.299 33 Y CB 0.612 39.163 38.460 0.152 0.000 1.197 33 Y HN 0.380 nan 8.280 nan 0.000 0.517 34 R N 5.639 126.342 120.500 0.339 0.000 2.294 34 R HA 0.510 4.850 4.340 -0.000 0.000 0.319 34 R C -1.255 175.263 176.300 0.363 0.000 0.984 34 R CA -0.617 55.636 56.100 0.255 0.000 0.861 34 R CB 1.087 31.457 30.300 0.117 0.000 1.104 34 R HN 0.711 nan 8.270 nan 0.000 0.451 35 F N -0.643 119.363 119.950 0.093 0.000 2.741 35 F HA 0.592 5.119 4.527 -0.000 0.000 0.311 35 F C -1.348 174.487 175.800 0.059 0.000 1.149 35 F CA -1.576 56.474 58.000 0.084 0.000 0.930 35 F CB 1.354 40.434 39.000 0.133 0.000 1.312 35 F HN 0.405 nan 8.300 nan 0.000 0.450 36 R N 0.681 121.249 120.500 0.114 0.000 2.795 36 R HA 0.840 5.180 4.340 -0.000 0.000 0.275 36 R C -1.938 174.432 176.300 0.117 0.000 0.981 36 R CA -0.947 55.117 56.100 -0.060 0.000 0.917 36 R CB 2.059 32.292 30.300 -0.111 0.000 1.202 36 R HN 0.999 nan 8.270 nan 0.000 0.469 37 H N -1.388 117.698 119.070 0.026 0.000 2.980 37 H HA 0.540 5.096 4.556 -0.000 0.000 0.367 37 H C -0.995 174.233 175.328 -0.167 0.000 1.206 37 H CA -1.399 54.635 56.048 -0.025 0.000 1.126 37 H CB 0.986 30.785 29.762 0.062 0.000 1.838 37 H HN 0.524 nan 8.280 nan 0.000 0.552 38 R N 1.042 121.432 120.500 -0.183 0.000 2.583 38 R HA 0.152 4.492 4.340 -0.000 0.000 0.274 38 R C -0.761 175.371 176.300 -0.280 0.000 0.998 38 R CA 0.032 55.895 56.100 -0.396 0.000 1.081 38 R CB -0.308 29.450 30.300 -0.904 0.000 0.940 38 R HN 0.706 nan 8.270 nan 0.000 0.413 39 L N 4.525 125.644 121.223 -0.173 0.000 2.399 39 L HA 0.270 4.610 4.340 -0.000 0.000 0.265 39 L C 1.146 178.083 176.870 0.112 0.000 1.089 39 L CA -0.546 54.285 54.840 -0.016 0.000 0.802 39 L CB 0.618 42.709 42.059 0.053 0.000 1.180 39 L HN 0.674 nan 8.230 nan 0.000 0.454 40 F N 0.890 121.049 119.950 0.350 0.000 2.202 40 F HA -0.238 4.289 4.527 -0.000 0.000 0.301 40 F C 2.221 178.178 175.800 0.262 0.000 1.082 40 F CA 1.417 59.660 58.000 0.405 0.000 1.313 40 F CB -0.218 38.924 39.000 0.236 0.000 1.024 40 F HN 0.729 nan 8.300 nan 0.000 0.495 41 N N -0.112 118.793 118.700 0.341 0.000 2.309 41 N HA 0.010 4.750 4.740 -0.000 0.000 0.182 41 N C 1.537 177.159 175.510 0.186 0.000 1.018 41 N CA 1.445 54.624 53.050 0.216 0.000 0.876 41 N CB -0.465 38.112 38.487 0.149 0.000 0.972 41 N HN 0.295 nan 8.380 nan 0.000 0.434 42 G N -3.115 105.797 108.800 0.186 0.000 2.260 42 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.179 42 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.179 42 G C 0.175 175.106 174.900 0.052 0.000 1.002 42 G CA 0.263 45.445 45.100 0.135 0.000 0.677 42 G HN 0.809 nan 8.290 nan 0.000 0.486 43 Q N 1.459 121.283 119.800 0.041 0.000 2.443 43 Q HA 0.794 5.134 4.340 -0.000 0.000 0.232 43 Q C 0.560 176.529 176.000 -0.052 0.000 1.026 43 Q CA 0.180 55.984 55.803 0.001 0.000 0.924 43 Q CB 0.318 29.067 28.738 0.019 0.000 1.256 43 Q HN 0.433 nan 8.270 nan 0.000 0.519 44 M N 1.916 121.470 119.600 -0.077 0.000 2.318 44 M HA 0.357 4.837 4.480 -0.000 0.000 0.347 44 M C 0.565 176.779 176.300 -0.142 0.000 1.175 44 M CA -0.513 54.709 55.300 -0.131 0.000 1.075 44 M CB 1.529 34.057 32.600 -0.120 0.000 1.614 44 M HN 1.024 nan 8.290 nan 0.000 0.456 45 S N 1.684 117.235 115.700 -0.248 0.000 2.608 45 S HA 0.248 4.718 4.470 -0.000 0.000 0.261 45 S C 0.006 174.534 174.600 -0.120 0.000 1.314 45 S CA -0.226 57.838 58.200 -0.227 0.000 0.992 45 S CB 0.431 63.273 63.200 -0.596 0.000 0.935 45 S HN 0.632 nan 8.310 nan 0.000 0.564 46 H N 0.482 119.430 119.070 -0.203 0.000 2.639 46 H HA 0.310 4.866 4.556 -0.000 0.000 0.373 46 H C 0.476 175.678 175.328 -0.210 0.000 1.372 46 H CA -0.259 55.692 56.048 -0.161 0.000 1.448 46 H CB 0.160 29.851 29.762 -0.119 0.000 1.544 46 H HN 0.812 nan 8.280 nan 0.000 0.615 47 E N 0.798 120.968 120.200 -0.051 0.000 2.415 47 E HA 0.117 4.467 4.350 -0.000 0.000 0.263 47 E C -1.009 175.473 176.600 -0.197 0.000 0.995 47 E CA -0.199 56.124 56.400 -0.127 0.000 0.915 47 E CB 0.388 30.048 29.700 -0.067 0.000 0.951 47 E HN 0.225 nan 8.360 nan 0.000 0.449 48 V N 3.474 123.133 119.914 -0.425 0.000 2.459 48 V HA 0.594 4.714 4.120 -0.000 0.000 0.295 48 V C 0.464 176.342 176.094 -0.360 0.000 1.029 48 V CA -0.490 61.503 62.300 -0.511 0.000 0.874 48 V CB 1.284 32.578 31.823 -0.883 0.000 0.985 48 V HN 0.745 nan 8.190 nan 0.000 0.438 49 R N 2.954 123.394 120.500 -0.101 0.000 2.343 49 R HA 0.883 5.223 4.340 -0.000 0.000 0.320 49 R C -0.497 175.889 176.300 0.144 0.000 0.956 49 R CA -0.856 55.285 56.100 0.068 0.000 0.836 49 R CB 1.116 31.449 30.300 0.055 0.000 1.151 49 R HN 0.767 nan 8.270 nan 0.000 0.450 50 R N 0.765 121.426 120.500 0.268 0.000 2.686 50 R HA 0.354 4.694 4.340 -0.000 0.000 0.286 50 R C -0.992 175.417 176.300 0.182 0.000 0.969 50 R CA -0.621 55.608 56.100 0.215 0.000 0.898 50 R CB 2.026 32.480 30.300 0.257 0.000 1.183 50 R HN 0.822 nan 8.270 nan 0.000 0.456 51 E N 3.396 123.669 120.200 0.122 0.000 2.001 51 E HA 0.243 4.593 4.350 -0.000 0.000 0.279 51 E C -0.418 176.245 176.600 0.105 0.000 1.045 51 E CA -0.261 56.214 56.400 0.125 0.000 0.833 51 E CB 0.688 30.442 29.700 0.091 0.000 1.077 51 E HN 0.215 nan 8.360 nan 0.000 0.397 52 I N 3.938 124.591 120.570 0.139 0.000 2.339 52 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 52 I C -0.097 176.161 176.117 0.235 0.000 0.994 52 I CA -0.927 60.433 61.300 0.100 0.000 1.191 52 I CB 0.252 38.172 38.000 -0.134 0.000 1.343 52 I HN 0.406 nan 8.210 nan 0.000 0.458 53 F N 6.657 126.629 119.950 0.038 0.000 2.467 53 F HA 0.257 4.784 4.527 -0.000 0.000 0.362 53 F C 0.540 176.365 175.800 0.041 0.000 1.090 53 F CA -0.055 57.973 58.000 0.046 0.000 1.202 53 F CB 0.444 39.459 39.000 0.026 0.000 1.113 53 F HN 0.387 nan 8.300 nan 0.000 0.541 54 E N 6.770 126.798 120.200 -0.287 0.000 2.155 54 E HA 0.242 4.592 4.350 -0.000 0.000 0.264 54 E C 0.108 176.313 176.600 -0.657 0.000 0.886 54 E CA -0.387 55.792 56.400 -0.368 0.000 0.752 54 E CB 1.550 31.166 29.700 -0.139 0.000 1.133 54 E HN 0.786 nan 8.360 nan 0.000 0.414 55 R N 1.622 121.727 120.500 -0.658 0.000 2.549 55 R HA 0.354 4.694 4.340 -0.000 0.000 0.361 55 R C 0.645 176.716 176.300 -0.382 0.000 0.969 55 R CA 0.223 56.015 56.100 -0.512 0.000 1.158 55 R CB 0.440 30.417 30.300 -0.539 0.000 1.456 55 R HN 0.578 nan 8.270 nan 0.000 0.540 56 G N 1.010 109.509 108.800 -0.502 0.000 2.545 56 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 56 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 56 G C -1.281 173.117 174.900 -0.837 0.000 1.314 56 G CA -0.318 44.403 45.100 -0.632 0.000 0.906 56 G HN 0.386 nan 8.290 nan 0.000 0.563 57 H N -0.478 118.538 119.070 -0.090 0.000 2.946 57 H HA 0.799 5.355 4.556 -0.000 0.000 0.365 57 H C 0.350 175.631 175.328 -0.078 0.000 1.197 57 H CA 0.089 56.079 56.048 -0.095 0.000 1.131 57 H CB 1.605 31.310 29.762 -0.096 0.000 1.849 57 H HN 1.446 nan 8.280 nan 0.000 0.555 58 A N 0.549 123.390 122.820 0.035 0.000 2.413 58 A HA 0.769 5.089 4.320 -0.000 0.000 0.307 58 A C -0.828 176.747 177.584 -0.015 0.000 1.087 58 A CA -0.375 51.660 52.037 -0.003 0.000 0.750 58 A CB 1.471 20.460 19.000 -0.018 0.000 1.296 58 A HN 0.756 nan 8.150 nan 0.000 0.423 59 A N 0.828 123.648 122.820 0.000 0.000 2.317 59 A HA 0.695 5.015 4.320 -0.000 0.000 0.327 59 A C -0.840 176.754 177.584 0.016 0.000 1.178 59 A CA -0.454 51.582 52.037 -0.001 0.000 0.817 59 A CB 0.925 19.928 19.000 0.005 0.000 1.189 59 A HN 1.253 nan 8.150 nan 0.000 0.489 60 V N 3.114 123.040 119.914 0.020 0.000 2.531 60 V HA 0.450 4.570 4.120 -0.000 0.000 0.301 60 V C -0.657 175.459 176.094 0.037 0.000 1.034 60 V CA -0.392 61.935 62.300 0.046 0.000 0.865 60 V CB 1.360 33.232 31.823 0.082 0.000 0.995 60 V HN 0.834 nan 8.190 nan 0.000 0.424 61 L N 5.686 126.940 121.223 0.051 0.000 2.307 61 L HA 0.709 5.049 4.340 -0.000 0.000 0.284 61 L C -0.732 176.187 176.870 0.081 0.000 1.023 61 L CA -0.513 54.362 54.840 0.058 0.000 0.810 61 L CB 1.573 43.670 42.059 0.064 0.000 1.231 61 L HN 0.695 nan 8.230 nan 0.000 0.423 62 L N 7.666 128.941 121.223 0.086 0.000 2.276 62 L HA 0.688 5.028 4.340 -0.000 0.000 0.286 62 L C -2.541 174.444 176.870 0.192 0.000 1.024 62 L CA -1.621 53.295 54.840 0.126 0.000 0.826 62 L CB 0.995 43.113 42.059 0.099 0.000 1.211 62 L HN 0.402 nan 8.230 nan 0.000 0.422 63 P HA 0.285 nan 4.420 nan 0.000 0.292 63 P C -1.535 175.954 177.300 0.315 0.000 1.326 63 P CA 0.012 63.243 63.100 0.219 0.000 0.787 63 P CB 0.519 32.310 31.700 0.151 0.000 0.903 64 F N 3.108 123.171 119.950 0.189 0.000 2.520 64 F HA 0.468 4.995 4.527 -0.000 0.000 0.322 64 F C -0.672 175.254 175.800 0.211 0.000 1.103 64 F CA -1.187 56.945 58.000 0.220 0.000 0.926 64 F CB 1.701 40.884 39.000 0.304 0.000 1.154 64 F HN 0.120 nan 8.300 nan 0.000 0.453 65 D N 8.342 128.397 120.400 -0.574 0.000 2.477 65 D HA 0.306 4.946 4.640 -0.000 0.000 0.239 65 D C -1.937 173.856 176.300 -0.844 0.000 1.102 65 D CA -2.369 51.327 54.000 -0.506 0.000 0.901 65 D CB 1.809 42.486 40.800 -0.204 0.000 1.026 65 D HN 0.222 nan 8.370 nan 0.000 0.515 66 P HA -0.188 nan 4.420 nan 0.000 0.216 66 P C 1.608 178.824 177.300 -0.141 0.000 1.154 66 P CA 0.808 63.702 63.100 -0.343 0.000 0.865 66 P CB 0.429 32.208 31.700 0.132 0.000 0.789 67 V N 0.145 119.993 119.914 -0.109 0.000 2.323 67 V HA -0.116 4.004 4.120 -0.000 0.000 0.244 67 V C 2.696 178.763 176.094 -0.045 0.000 1.041 67 V CA 1.668 63.942 62.300 -0.044 0.000 1.025 67 V CB -1.091 30.710 31.823 -0.037 0.000 0.656 67 V HN 0.029 nan 8.190 nan 0.000 0.451 68 R N -0.501 119.951 120.500 -0.081 0.000 2.193 68 R HA -0.024 4.316 4.340 -0.000 0.000 0.213 68 R C 0.579 176.862 176.300 -0.029 0.000 1.055 68 R CA 0.689 56.760 56.100 -0.048 0.000 0.995 68 R CB -0.120 30.152 30.300 -0.048 0.000 0.893 68 R HN 0.510 nan 8.270 nan 0.000 0.459 69 D N 1.190 121.552 120.400 -0.063 0.000 2.760 69 D HA -0.152 4.488 4.640 -0.000 0.000 0.244 69 D C -1.154 175.213 176.300 0.112 0.000 1.123 69 D CA 1.031 55.072 54.000 0.068 0.000 0.719 69 D CB -0.860 40.009 40.800 0.115 0.000 1.045 69 D HN 0.344 nan 8.370 nan 0.000 0.426 70 E N -0.955 119.288 120.200 0.071 0.000 2.383 70 E HA 0.656 5.006 4.350 -0.000 0.000 0.275 70 E C -0.834 175.884 176.600 0.197 0.000 0.918 70 E CA -1.064 55.399 56.400 0.105 0.000 0.764 70 E CB 2.339 32.062 29.700 0.038 0.000 1.252 70 E HN -0.020 nan 8.360 nan 0.000 0.449 71 V N 1.765 121.803 119.914 0.206 0.000 2.864 71 V HA 0.449 4.569 4.120 -0.000 0.000 0.314 71 V C -0.663 175.542 176.094 0.185 0.000 1.073 71 V CA -0.788 61.657 62.300 0.242 0.000 0.956 71 V CB 2.131 34.103 31.823 0.248 0.000 1.023 71 V HN 0.406 nan 8.190 nan 0.000 0.435 72 V N 4.866 124.890 119.914 0.184 0.000 2.417 72 V HA 0.536 4.656 4.120 -0.000 0.000 0.291 72 V C -0.368 175.834 176.094 0.180 0.000 1.024 72 V CA -0.369 62.030 62.300 0.164 0.000 0.861 72 V CB 1.462 33.362 31.823 0.128 0.000 0.985 72 V HN 0.578 nan 8.190 nan 0.000 0.436 73 L N 5.855 127.202 121.223 0.206 0.000 2.341 73 L HA 0.720 5.060 4.340 -0.000 0.000 0.267 73 L C -0.500 176.506 176.870 0.227 0.000 1.009 73 L CA -0.783 54.181 54.840 0.207 0.000 0.819 73 L CB 2.184 44.375 42.059 0.220 0.000 1.323 73 L HN 0.663 nan 8.230 nan 0.000 0.425 74 I N -1.330 119.355 120.570 0.192 0.000 2.509 74 I HA 0.571 4.741 4.170 -0.000 0.000 0.293 74 I C -0.815 175.421 176.117 0.198 0.000 1.020 74 I CA -0.442 60.977 61.300 0.197 0.000 1.088 74 I CB 2.161 40.244 38.000 0.137 0.000 1.267 74 I HN 0.623 nan 8.210 nan 0.000 0.430 75 E N 6.443 126.792 120.200 0.248 0.000 2.158 75 E HA 0.479 4.829 4.350 -0.000 0.000 0.271 75 E C -1.493 175.260 176.600 0.254 0.000 0.911 75 E CA -0.465 56.080 56.400 0.241 0.000 0.767 75 E CB 1.377 31.280 29.700 0.338 0.000 1.120 75 E HN 0.827 nan 8.360 nan 0.000 0.405 76 Q N 3.647 123.593 119.800 0.245 0.000 2.578 76 Q HA 0.322 4.662 4.340 -0.000 0.000 0.284 76 Q C -1.331 174.672 176.000 0.005 0.000 0.960 76 Q CA -0.843 55.080 55.803 0.199 0.000 0.809 76 Q CB 0.968 29.767 28.738 0.101 0.000 1.462 76 Q HN 0.645 nan 8.270 nan 0.000 0.392 77 I N 1.573 121.949 120.570 -0.323 0.000 2.529 77 I HA 0.263 4.433 4.170 -0.000 0.000 0.284 77 I C -0.741 175.185 176.117 -0.317 0.000 1.082 77 I CA -0.462 60.432 61.300 -0.677 0.000 1.406 77 I CB 0.416 37.712 38.000 -1.173 0.000 1.405 77 I HN 0.518 nan 8.210 nan 0.000 0.548 78 R N 7.632 127.990 120.500 -0.237 0.000 2.335 78 R HA 0.200 4.540 4.340 -0.000 0.000 0.302 78 R C 0.613 176.842 176.300 -0.119 0.000 1.147 78 R CA -0.569 55.453 56.100 -0.130 0.000 1.111 78 R CB 0.879 31.146 30.300 -0.055 0.000 1.122 78 R HN 0.769 nan 8.270 nan 0.000 0.557 79 I N 2.679 123.168 120.570 -0.134 0.000 2.248 79 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 79 I C 1.893 177.999 176.117 -0.018 0.000 1.107 79 I CA 1.848 63.094 61.300 -0.089 0.000 1.373 79 I CB 0.142 38.065 38.000 -0.128 0.000 1.055 79 I HN 0.687 nan 8.210 nan 0.000 0.418 80 A N -0.002 122.802 122.820 -0.027 0.000 2.125 80 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 80 A C 2.367 179.963 177.584 0.020 0.000 1.156 80 A CA 1.345 53.378 52.037 -0.007 0.000 0.671 80 A CB -0.991 18.001 19.000 -0.014 0.000 0.794 80 A HN 0.510 nan 8.150 nan 0.000 0.459 81 A N -1.812 121.019 122.820 0.018 0.000 2.167 81 A HA 0.053 4.373 4.320 -0.000 0.000 0.214 81 A C 1.789 179.395 177.584 0.037 0.000 1.151 81 A CA 1.000 53.047 52.037 0.016 0.000 0.735 81 A CB -0.696 18.301 19.000 -0.005 0.000 0.802 81 A HN 0.676 nan 8.150 nan 0.000 0.467 82 Y N 1.268 121.534 120.300 -0.056 0.000 2.069 82 Y HA -0.310 4.240 4.550 -0.000 0.000 0.278 82 Y C 1.760 177.643 175.900 -0.028 0.000 1.175 82 Y CA 2.361 60.434 58.100 -0.046 0.000 1.134 82 Y CB -0.020 38.404 38.460 -0.059 0.000 0.965 82 Y HN 0.366 nan 8.280 nan 0.000 0.498 83 D N -1.138 119.378 120.400 0.193 0.000 2.264 83 D HA -0.100 4.539 4.640 -0.000 0.000 0.208 83 D C 1.660 177.964 176.300 0.006 0.000 0.966 83 D CA 1.778 55.847 54.000 0.114 0.000 0.864 83 D CB -0.188 40.679 40.800 0.111 0.000 0.933 83 D HN 0.567 nan 8.370 nan 0.000 0.499 84 T N -3.467 111.078 114.554 -0.015 0.000 3.091 84 T HA 0.281 4.631 4.350 -0.000 0.000 0.277 84 T C 0.521 175.193 174.700 -0.047 0.000 0.996 84 T CA -0.477 61.608 62.100 -0.026 0.000 0.897 84 T CB 0.607 69.469 68.868 -0.011 0.000 1.109 84 T HN -0.232 nan 8.240 nan 0.000 0.534 85 S N 0.895 116.548 115.700 -0.077 0.000 2.600 85 S HA 0.479 4.949 4.470 -0.000 0.000 0.300 85 S C 0.467 174.995 174.600 -0.121 0.000 1.087 85 S CA -0.791 57.360 58.200 -0.082 0.000 0.965 85 S CB 2.573 65.735 63.200 -0.063 0.000 1.089 85 S HN 0.211 nan 8.310 nan 0.000 0.496 86 E N 0.826 120.971 120.200 -0.092 0.000 2.152 86 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 86 E C 0.547 177.093 176.600 -0.090 0.000 0.983 86 E CA 0.790 57.134 56.400 -0.094 0.000 0.818 86 E CB 0.334 29.993 29.700 -0.069 0.000 0.758 86 E HN 0.508 nan 8.360 nan 0.000 0.467 87 T N -0.918 113.605 114.554 -0.051 0.000 2.952 87 T HA 0.233 4.583 4.350 -0.000 0.000 0.305 87 T C -2.492 172.239 174.700 0.051 0.000 1.064 87 T CA -2.050 60.069 62.100 0.031 0.000 1.008 87 T CB 1.488 70.419 68.868 0.106 0.000 1.078 87 T HN -0.200 nan 8.240 nan 0.000 0.459 88 P HA 0.117 nan 4.420 nan 0.000 0.242 88 P C -0.048 177.228 177.300 -0.039 0.000 1.197 88 P CA -0.008 63.081 63.100 -0.018 0.000 0.765 88 P CB 0.166 31.825 31.700 -0.069 0.000 0.936 89 W N 1.418 122.708 121.300 -0.018 0.000 2.335 89 W HA 0.337 4.997 4.660 -0.000 0.000 0.306 89 W C 0.034 176.527 176.519 -0.043 0.000 1.216 89 W CA -0.119 57.216 57.345 -0.017 0.000 1.237 89 W CB 1.017 30.467 29.460 -0.015 0.000 1.243 89 W HN -0.186 nan 8.180 nan 0.000 0.493 90 L N 4.306 125.614 121.223 0.142 0.000 2.334 90 L HA 0.452 4.792 4.340 -0.000 0.000 0.273 90 L C -0.378 176.523 176.870 0.052 0.000 1.013 90 L CA -1.488 53.387 54.840 0.058 0.000 0.816 90 L CB 1.348 43.426 42.059 0.033 0.000 1.278 90 L HN 0.022 nan 8.230 nan 0.000 0.431 91 L N 2.549 123.768 121.223 -0.007 0.000 2.261 91 L HA 0.366 4.706 4.340 -0.000 0.000 0.289 91 L C 0.065 176.967 176.870 0.054 0.000 1.059 91 L CA 0.415 55.253 54.840 -0.002 0.000 0.816 91 L CB 0.516 42.520 42.059 -0.091 0.000 1.191 91 L HN 0.616 nan 8.230 nan 0.000 0.431 92 E N 2.720 122.972 120.200 0.086 0.000 2.447 92 E HA 0.570 4.920 4.350 -0.000 0.000 0.251 92 E C -0.817 175.851 176.600 0.113 0.000 0.910 92 E CA -1.123 55.334 56.400 0.095 0.000 0.841 92 E CB 1.442 31.194 29.700 0.087 0.000 1.403 92 E HN 0.287 nan 8.360 nan 0.000 0.400 93 M N 1.291 120.957 119.600 0.110 0.000 2.314 93 M HA 0.257 4.737 4.480 -0.000 0.000 0.342 93 M C -0.139 176.222 176.300 0.101 0.000 1.171 93 M CA -0.783 54.585 55.300 0.112 0.000 1.098 93 M CB 1.136 33.801 32.600 0.109 0.000 1.559 93 M HN 0.282 nan 8.290 nan 0.000 0.459 94 V N 2.517 122.489 119.914 0.098 0.000 2.720 94 V HA 0.297 4.417 4.120 -0.000 0.000 0.307 94 V C 0.462 176.599 176.094 0.073 0.000 1.071 94 V CA 0.436 62.786 62.300 0.082 0.000 1.199 94 V CB 0.218 32.088 31.823 0.078 0.000 0.900 94 V HN 1.014 nan 8.190 nan 0.000 0.494 95 A N 3.788 126.646 122.820 0.064 0.000 2.599 95 A HA 0.881 5.201 4.320 -0.000 0.000 0.294 95 A C -0.375 177.237 177.584 0.047 0.000 1.055 95 A CA 0.014 52.085 52.037 0.056 0.000 0.683 95 A CB 1.773 20.811 19.000 0.065 0.000 1.278 95 A HN 1.469 nan 8.150 nan 0.000 0.412 96 G N 0.572 109.395 108.800 0.038 0.000 2.698 96 G HA2 0.596 4.556 3.960 -0.000 0.000 0.293 96 G HA3 0.596 4.556 3.960 -0.000 0.000 0.293 96 G C -0.856 174.060 174.900 0.027 0.000 1.437 96 G CA -0.828 44.293 45.100 0.035 0.000 0.852 96 G HN 0.569 nan 8.290 nan 0.000 0.499 97 M N 0.513 120.130 119.600 0.028 0.000 2.243 97 M HA 0.358 4.838 4.480 -0.000 0.000 0.341 97 M C 0.216 176.522 176.300 0.009 0.000 1.130 97 M CA -0.484 54.824 55.300 0.013 0.000 1.162 97 M CB 0.470 33.077 32.600 0.012 0.000 1.497 97 M HN 0.301 nan 8.290 nan 0.000 0.456 98 I N 1.519 122.091 120.570 0.004 0.000 2.315 98 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 98 I C 0.172 176.285 176.117 -0.007 0.000 1.006 98 I CA -0.351 60.953 61.300 0.006 0.000 1.265 98 I CB 0.964 38.976 38.000 0.019 0.000 1.387 98 I HN 0.587 nan 8.210 nan 0.000 0.475 99 E N 4.137 124.331 120.200 -0.010 0.000 2.222 99 E HA 0.487 4.837 4.350 -0.000 0.000 0.272 99 E C 0.846 177.436 176.600 -0.016 0.000 0.982 99 E CA 0.586 56.972 56.400 -0.022 0.000 0.842 99 E CB 1.220 30.907 29.700 -0.023 0.000 1.144 99 E HN 0.624 nan 8.360 nan 0.000 0.397 100 E N 1.363 121.549 120.200 -0.024 0.000 3.601 100 E HA -0.319 4.030 4.350 -0.000 0.000 0.482 100 E C 1.084 177.678 176.600 -0.011 0.000 1.651 100 E CA 2.089 58.477 56.400 -0.019 0.000 1.195 100 E CB -1.820 27.867 29.700 -0.021 0.000 1.154 100 E HN 0.779 nan 8.360 nan 0.000 0.376 101 G N 0.951 109.745 108.800 -0.010 0.000 4.044 101 G HA2 0.467 4.427 3.960 -0.000 0.000 0.297 101 G HA3 0.467 4.427 3.960 -0.000 0.000 0.297 101 G C -0.042 174.855 174.900 -0.006 0.000 1.101 101 G CA 0.649 45.744 45.100 -0.008 0.000 0.884 101 G HN 0.558 nan 8.290 nan 0.000 0.538 102 E N 0.858 121.055 120.200 -0.004 0.000 2.277 102 E HA 0.439 4.789 4.350 -0.000 0.000 0.274 102 E C 0.456 177.054 176.600 -0.002 0.000 1.022 102 E CA -0.425 55.974 56.400 -0.002 0.000 0.853 102 E CB 1.423 31.123 29.700 0.000 0.000 1.086 102 E HN 0.269 nan 8.360 nan 0.000 0.397 103 S N 0.741 116.440 115.700 -0.002 0.000 2.614 103 S HA 0.075 4.545 4.470 -0.000 0.000 0.265 103 S C 1.105 175.703 174.600 -0.002 0.000 1.303 103 S CA -0.851 57.347 58.200 -0.004 0.000 1.000 103 S CB 1.160 64.359 63.200 -0.002 0.000 0.935 103 S HN 0.314 nan 8.310 nan 0.000 0.551 104 V N 1.530 121.440 119.914 -0.007 0.000 2.427 104 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 104 V C 2.763 178.857 176.094 -0.000 0.000 1.051 104 V CA 2.281 64.577 62.300 -0.007 0.000 1.048 104 V CB -1.340 30.471 31.823 -0.019 0.000 0.666 104 V HN 1.064 nan 8.190 nan 0.000 0.456 105 E N 0.334 120.535 120.200 0.002 0.000 2.106 105 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 105 E C 1.674 178.281 176.600 0.012 0.000 0.984 105 E CA 1.690 58.095 56.400 0.010 0.000 0.806 105 E CB -0.171 29.537 29.700 0.013 0.000 0.750 105 E HN 0.563 nan 8.360 nan 0.000 0.458 106 D N 0.095 120.500 120.400 0.008 0.000 2.123 106 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 106 D C 2.076 178.382 176.300 0.011 0.000 0.976 106 D CA 1.126 55.132 54.000 0.009 0.000 0.831 106 D CB -0.058 40.746 40.800 0.006 0.000 0.974 106 D HN 0.145 nan 8.370 nan 0.000 0.469 107 V N 1.456 121.376 119.914 0.010 0.000 2.427 107 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 107 V C 2.516 178.621 176.094 0.019 0.000 1.051 107 V CA 1.607 63.915 62.300 0.014 0.000 1.048 107 V CB -0.794 31.036 31.823 0.012 0.000 0.666 107 V HN 0.160 nan 8.190 nan 0.000 0.456 108 A N -0.176 122.655 122.820 0.019 0.000 1.972 108 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 108 A C 2.419 180.020 177.584 0.029 0.000 1.169 108 A CA 1.854 53.907 52.037 0.026 0.000 0.635 108 A CB -0.417 18.598 19.000 0.025 0.000 0.810 108 A HN 0.506 nan 8.150 nan 0.000 0.446 109 R N -1.498 119.015 120.500 0.023 0.000 2.080 109 R HA 0.067 4.407 4.340 -0.000 0.000 0.222 109 R C 2.521 178.833 176.300 0.019 0.000 1.107 109 R CA 0.775 56.887 56.100 0.020 0.000 0.980 109 R CB -0.232 30.077 30.300 0.014 0.000 0.879 109 R HN 0.445 nan 8.270 nan 0.000 0.439 110 R N 0.827 121.338 120.500 0.018 0.000 2.083 110 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 110 R C 1.678 177.992 176.300 0.023 0.000 1.137 110 R CA 1.481 57.592 56.100 0.018 0.000 0.951 110 R CB 0.039 30.349 30.300 0.017 0.000 0.851 110 R HN 0.091 nan 8.270 nan 0.000 0.434 111 E N 0.288 120.504 120.200 0.028 0.000 2.077 111 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 111 E C 1.822 178.445 176.600 0.038 0.000 0.989 111 E CA 1.310 57.730 56.400 0.034 0.000 0.800 111 E CB -0.408 29.315 29.700 0.038 0.000 0.746 111 E HN 0.401 nan 8.360 nan 0.000 0.452 112 A N 1.386 124.229 122.820 0.038 0.000 1.917 112 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 112 A C 2.226 179.830 177.584 0.033 0.000 1.182 112 A CA 1.425 53.487 52.037 0.040 0.000 0.633 112 A CB -0.535 18.488 19.000 0.038 0.000 0.819 112 A HN 0.173 nan 8.150 nan 0.000 0.448 113 I N -0.101 120.485 120.570 0.026 0.000 2.133 113 I HA -0.221 3.949 4.170 -0.000 0.000 0.238 113 I C 2.386 178.517 176.117 0.024 0.000 1.074 113 I CA 1.777 63.090 61.300 0.021 0.000 1.342 113 I CB -1.661 36.349 38.000 0.016 0.000 1.053 113 I HN 0.488 nan 8.210 nan 0.000 0.404 114 E N 0.580 120.795 120.200 0.026 0.000 2.150 114 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 114 E C 1.890 178.510 176.600 0.033 0.000 0.985 114 E CA 1.008 57.424 56.400 0.027 0.000 0.814 114 E CB -0.029 29.687 29.700 0.027 0.000 0.752 114 E HN 0.594 nan 8.360 nan 0.000 0.466 115 E N -0.484 119.739 120.200 0.039 0.000 2.307 115 E HA 0.108 4.458 4.350 -0.000 0.000 0.195 115 E C 1.104 177.734 176.600 0.049 0.000 0.975 115 E CA 0.497 56.926 56.400 0.048 0.000 0.878 115 E CB 0.654 30.387 29.700 0.056 0.000 0.845 115 E HN 0.137 nan 8.360 nan 0.000 0.488 116 A N 0.131 122.978 122.820 0.044 0.000 2.671 116 A HA 0.394 4.714 4.320 -0.000 0.000 0.265 116 A C 1.109 178.711 177.584 0.031 0.000 1.148 116 A CA 0.276 52.339 52.037 0.043 0.000 0.977 116 A CB 0.417 19.451 19.000 0.057 0.000 1.242 116 A HN 0.158 nan 8.150 nan 0.000 0.591 117 G N 0.472 109.288 108.800 0.026 0.000 2.424 117 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.294 117 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.294 117 G C -0.067 174.842 174.900 0.016 0.000 0.939 117 G CA 0.991 46.102 45.100 0.018 0.000 1.143 117 G HN 0.580 nan 8.290 nan 0.000 0.507 118 L N -0.691 120.543 121.223 0.019 0.000 2.334 118 L HA 0.687 5.027 4.340 -0.000 0.000 0.276 118 L C 0.174 177.049 176.870 0.008 0.000 1.014 118 L CA -1.293 53.556 54.840 0.015 0.000 0.815 118 L CB 1.805 43.880 42.059 0.027 0.000 1.268 118 L HN 0.118 nan 8.230 nan 0.000 0.428 119 I N 2.687 123.255 120.570 -0.003 0.000 2.330 119 I HA 0.236 4.406 4.170 -0.000 0.000 0.289 119 I C -0.368 175.736 176.117 -0.023 0.000 1.001 119 I CA -0.206 61.087 61.300 -0.011 0.000 1.193 119 I CB 1.683 39.674 38.000 -0.016 0.000 1.345 119 I HN 0.119 nan 8.210 nan 0.000 0.461 120 V N 8.529 128.432 119.914 -0.018 0.000 2.406 120 V HA 0.275 4.395 4.120 -0.000 0.000 0.272 120 V C 0.924 176.983 176.094 -0.059 0.000 1.043 120 V CA -0.578 61.704 62.300 -0.030 0.000 0.915 120 V CB 0.802 32.625 31.823 0.001 0.000 0.988 120 V HN 0.709 nan 8.190 nan 0.000 0.466 121 K N 3.725 124.057 120.400 -0.114 0.000 2.057 121 K HA 0.166 4.486 4.320 -0.000 0.000 0.197 121 K C 0.542 177.055 176.600 -0.145 0.000 1.055 121 K CA 0.172 56.367 56.287 -0.153 0.000 1.028 121 K CB 0.040 32.393 32.500 -0.245 0.000 1.289 121 K HN 0.464 nan 8.250 nan 0.000 0.462 122 R N 1.435 121.783 120.500 -0.253 0.000 2.594 122 R HA 0.072 4.412 4.340 -0.000 0.000 0.272 122 R C -0.299 176.016 176.300 0.025 0.000 1.074 122 R CA 0.151 56.171 56.100 -0.134 0.000 1.105 122 R CB 0.758 30.941 30.300 -0.196 0.000 1.008 122 R HN 0.541 nan 8.270 nan 0.000 0.472 123 T N -0.358 114.285 114.554 0.148 0.000 2.887 123 T HA 0.518 4.868 4.350 -0.000 0.000 0.288 123 T C -0.457 174.397 174.700 0.255 0.000 1.021 123 T CA -1.150 61.075 62.100 0.209 0.000 1.000 123 T CB 2.067 70.997 68.868 0.104 0.000 1.034 123 T HN 0.333 nan 8.240 nan 0.000 0.467 124 K N 2.002 122.539 120.400 0.228 0.000 2.427 124 K HA 0.492 4.812 4.320 -0.000 0.000 0.252 124 K C -3.058 173.533 176.600 -0.015 0.000 0.931 124 K CA -2.282 54.073 56.287 0.115 0.000 0.793 124 K CB 2.406 34.964 32.500 0.097 0.000 1.211 124 K HN 0.352 nan 8.250 nan 0.000 0.426 125 P HA -0.002 nan 4.420 nan 0.000 0.268 125 P C 0.048 177.192 177.300 -0.261 0.000 1.204 125 P CA -0.219 62.813 63.100 -0.114 0.000 0.768 125 P CB 0.897 32.559 31.700 -0.062 0.000 0.842 126 V N 3.773 123.430 119.914 -0.429 0.000 2.804 126 V HA 0.232 4.352 4.120 -0.000 0.000 0.218 126 V C 0.772 176.597 176.094 -0.449 0.000 1.159 126 V CA 0.751 62.544 62.300 -0.846 0.000 1.223 126 V CB -0.530 30.626 31.823 -1.113 0.000 0.917 126 V HN 0.344 nan 8.190 nan 0.000 0.510 127 L N -1.047 120.005 121.223 -0.285 0.000 2.568 127 L HA 0.579 4.919 4.340 -0.000 0.000 0.257 127 L C -1.005 175.875 176.870 0.016 0.000 1.024 127 L CA -0.202 54.590 54.840 -0.079 0.000 0.854 127 L CB 2.175 44.226 42.059 -0.013 0.000 1.460 127 L HN 0.197 nan 8.230 nan 0.000 0.409 128 S N 1.080 116.817 115.700 0.062 0.000 2.647 128 S HA 0.807 5.277 4.470 -0.000 0.000 0.300 128 S C -1.226 173.432 174.600 0.096 0.000 1.129 128 S CA -0.488 57.734 58.200 0.037 0.000 1.029 128 S CB 0.742 63.916 63.200 -0.043 0.000 1.007 128 S HN 0.425 nan 8.310 nan 0.000 0.484 129 F N 2.957 122.896 119.950 -0.018 0.000 2.563 129 F HA 0.750 5.277 4.527 -0.000 0.000 0.316 129 F C -1.430 174.374 175.800 0.007 0.000 1.076 129 F CA -1.364 56.636 58.000 -0.001 0.000 0.921 129 F CB 0.910 39.917 39.000 0.011 0.000 1.209 129 F HN 0.331 nan 8.300 nan 0.000 0.462 130 L N 3.351 124.631 121.223 0.095 0.000 2.290 130 L HA 0.488 4.828 4.340 -0.000 0.000 0.284 130 L C 1.204 178.188 176.870 0.190 0.000 1.078 130 L CA -0.421 54.438 54.840 0.030 0.000 0.815 130 L CB 1.587 43.670 42.059 0.040 0.000 1.162 130 L HN 1.070 nan 8.230 nan 0.000 0.435 131 A N 2.356 125.247 122.820 0.117 0.000 1.873 131 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 131 A C 1.233 178.936 177.584 0.199 0.000 1.186 131 A CA 1.520 53.715 52.037 0.263 0.000 0.616 131 A CB -0.007 19.097 19.000 0.173 0.000 0.823 131 A HN 0.599 nan 8.150 nan 0.000 0.442 132 S N -1.270 114.507 115.700 0.129 0.000 2.689 132 S HA 0.328 4.798 4.470 -0.000 0.000 0.151 132 S C -2.471 172.171 174.600 0.070 0.000 1.155 132 S CA -0.416 57.843 58.200 0.098 0.000 1.144 132 S CB 0.925 64.182 63.200 0.095 0.000 1.526 132 S HN 0.175 nan 8.310 nan 0.000 0.419 133 P HA 0.092 nan 4.420 nan 0.000 0.228 133 P C 1.367 178.667 177.300 -0.000 0.000 1.151 133 P CA 0.779 63.891 63.100 0.020 0.000 0.770 133 P CB -0.285 31.425 31.700 0.016 0.000 0.786 134 G N -0.508 108.304 108.800 0.019 0.000 2.813 134 G HA2 0.101 4.061 3.960 -0.000 0.000 0.209 134 G HA3 0.101 4.061 3.960 -0.000 0.000 0.209 134 G C 1.348 176.257 174.900 0.015 0.000 1.150 134 G CA 0.623 45.732 45.100 0.014 0.000 0.785 134 G HN 0.423 nan 8.290 nan 0.000 0.535 135 G N -1.657 107.160 108.800 0.028 0.000 2.659 135 G HA2 0.372 4.332 3.960 -0.000 0.000 0.197 135 G HA3 0.372 4.332 3.960 -0.000 0.000 0.197 135 G C 0.188 175.140 174.900 0.085 0.000 1.099 135 G CA 0.896 46.026 45.100 0.049 0.000 0.759 135 G HN 0.407 nan 8.290 nan 0.000 0.715 136 T N -0.683 113.920 114.554 0.082 0.000 2.853 136 T HA 0.419 4.769 4.350 -0.000 0.000 0.311 136 T C 0.991 175.717 174.700 0.044 0.000 1.307 136 T CA 0.448 62.618 62.100 0.117 0.000 1.019 136 T CB 1.543 70.548 68.868 0.229 0.000 1.264 136 T HN 0.210 nan 8.240 nan 0.000 0.497 137 S N 1.227 116.943 115.700 0.027 0.000 2.558 137 S HA 0.167 4.637 4.470 -0.000 0.000 0.217 137 S C 0.601 175.281 174.600 0.133 0.000 0.975 137 S CA -0.083 58.155 58.200 0.062 0.000 0.912 137 S CB -0.290 62.963 63.200 0.089 0.000 0.776 137 S HN 0.748 nan 8.310 nan 0.000 0.526 138 E N 1.923 122.158 120.200 0.058 0.000 2.452 138 E HA 0.064 4.414 4.350 -0.000 0.000 0.261 138 E C -0.067 176.584 176.600 0.085 0.000 0.987 138 E CA -0.039 56.405 56.400 0.074 0.000 0.926 138 E CB 0.450 30.151 29.700 0.001 0.000 0.934 138 E HN 0.447 nan 8.360 nan 0.000 0.452 139 R N 1.934 122.536 120.500 0.169 0.000 2.740 139 R HA 0.415 4.755 4.340 -0.000 0.000 0.282 139 R C -1.491 174.667 176.300 -0.236 0.000 0.969 139 R CA -0.562 55.448 56.100 -0.151 0.000 0.918 139 R CB 1.780 31.931 30.300 -0.248 0.000 1.175 139 R HN 0.374 nan 8.270 nan 0.000 0.464 140 S N 1.244 116.614 115.700 -0.550 0.000 2.594 140 S HA 0.373 4.843 4.470 -0.000 0.000 0.296 140 S C -1.412 172.971 174.600 -0.361 0.000 1.124 140 S CA -0.746 57.170 58.200 -0.474 0.000 1.011 140 S CB 1.952 64.748 63.200 -0.674 0.000 1.016 140 S HN 0.593 nan 8.310 nan 0.000 0.485 141 S N 3.011 118.619 115.700 -0.153 0.000 2.438 141 S HA 0.526 4.996 4.470 -0.000 0.000 0.316 141 S C -0.250 174.328 174.600 -0.037 0.000 1.084 141 S CA -0.578 57.573 58.200 -0.082 0.000 1.107 141 S CB 0.331 63.485 63.200 -0.076 0.000 0.981 141 S HN 0.580 nan 8.310 nan 0.000 0.466 142 I N 3.683 124.239 120.570 -0.024 0.000 2.353 142 I HA 0.383 4.553 4.170 -0.000 0.000 0.293 142 I C 0.030 176.071 176.117 -0.127 0.000 0.992 142 I CA -0.069 61.202 61.300 -0.048 0.000 1.268 142 I CB 0.958 38.929 38.000 -0.048 0.000 1.387 142 I HN 0.398 nan 8.210 nan 0.000 0.478 143 M N 5.772 125.317 119.600 -0.090 0.000 2.598 143 M HA 0.478 4.958 4.480 -0.000 0.000 0.317 143 M C -0.792 175.461 176.300 -0.079 0.000 1.179 143 M CA -0.962 54.277 55.300 -0.101 0.000 0.936 143 M CB 2.628 35.213 32.600 -0.025 0.000 1.713 143 M HN 0.310 nan 8.290 nan 0.000 0.460 144 V N 1.210 121.076 119.914 -0.079 0.000 2.539 144 V HA 0.876 4.996 4.120 -0.000 0.000 0.292 144 V C -0.223 176.044 176.094 0.287 0.000 1.045 144 V CA -0.051 62.301 62.300 0.088 0.000 0.945 144 V CB 1.620 33.478 31.823 0.058 0.000 0.993 144 V HN 0.933 nan 8.190 nan 0.000 0.464 145 G N 4.375 113.382 108.800 0.345 0.000 2.683 145 G HA2 0.424 4.384 3.960 -0.000 0.000 0.299 145 G HA3 0.424 4.384 3.960 -0.000 0.000 0.299 145 G C -0.745 174.292 174.900 0.229 0.000 1.432 145 G CA -0.476 44.776 45.100 0.253 0.000 0.978 145 G HN 0.845 nan 8.290 nan 0.000 0.513 146 E N 1.429 121.575 120.200 -0.091 0.000 2.415 146 E HA 0.359 4.709 4.350 -0.000 0.000 0.263 146 E C -0.637 175.857 176.600 -0.176 0.000 0.995 146 E CA 0.076 56.236 56.400 -0.400 0.000 0.915 146 E CB 0.965 30.015 29.700 -1.084 0.000 0.951 146 E HN 0.185 nan 8.360 nan 0.000 0.449 147 V N 3.631 123.477 119.914 -0.114 0.000 3.087 147 V HA 0.082 4.202 4.120 -0.000 0.000 0.306 147 V C -1.210 174.836 176.094 -0.079 0.000 1.187 147 V CA -0.901 61.360 62.300 -0.065 0.000 0.999 147 V CB 2.314 34.143 31.823 0.011 0.000 1.049 147 V HN 0.747 nan 8.190 nan 0.000 0.431 148 D N 2.675 123.040 120.400 -0.059 0.000 2.479 148 D HA 0.495 5.135 4.640 -0.000 0.000 0.218 148 D C 1.056 177.340 176.300 -0.028 0.000 1.131 148 D CA 0.349 54.318 54.000 -0.052 0.000 0.916 148 D CB 1.421 42.194 40.800 -0.046 0.000 1.022 148 D HN 0.660 nan 8.370 nan 0.000 0.515 149 A N 2.862 125.666 122.820 -0.026 0.000 1.985 149 A HA -0.300 4.020 4.320 -0.000 0.000 0.223 149 A C 2.168 179.754 177.584 0.004 0.000 1.189 149 A CA 2.652 54.689 52.037 0.001 0.000 0.658 149 A CB -1.158 17.843 19.000 0.002 0.000 0.820 149 A HN 0.644 nan 8.150 nan 0.000 0.464 150 T N -2.253 112.297 114.554 -0.006 0.000 2.881 150 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 150 T C 1.534 176.232 174.700 -0.003 0.000 1.068 150 T CA 2.064 64.162 62.100 -0.003 0.000 1.131 150 T CB -1.328 67.535 68.868 -0.008 0.000 0.871 150 T HN 0.769 nan 8.240 nan 0.000 0.479 151 T N -0.805 113.746 114.554 -0.005 0.000 3.215 151 T HA 0.629 4.979 4.350 -0.000 0.000 0.254 151 T C 0.580 175.283 174.700 0.004 0.000 1.149 151 T CA -0.026 62.072 62.100 -0.003 0.000 1.042 151 T CB -0.404 68.460 68.868 -0.008 0.000 0.966 151 T HN 0.694 nan 8.240 nan 0.000 0.534 163 E N 0.657 120.863 120.200 0.010 0.000 2.197 163 E HA 0.516 4.866 4.350 -0.000 0.000 0.281 163 E C -1.874 174.751 176.600 0.042 0.000 0.995 163 E CA -0.421 55.994 56.400 0.024 0.000 0.808 163 E CB 1.488 31.206 29.700 0.029 0.000 1.093 163 E HN 0.445 nan 8.360 nan 0.000 0.394 164 D N 3.803 124.240 120.400 0.062 0.000 2.476 164 D HA 0.357 4.997 4.640 -0.000 0.000 0.251 164 D C -1.470 174.901 176.300 0.119 0.000 1.291 164 D CA -0.319 53.735 54.000 0.090 0.000 0.939 164 D CB 0.560 41.428 40.800 0.113 0.000 1.221 164 D HN 0.286 nan 8.370 nan 0.000 0.567 165 I N 2.840 123.469 120.570 0.098 0.000 2.466 165 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 165 I C -0.199 175.970 176.117 0.086 0.000 1.026 165 I CA -0.895 60.470 61.300 0.107 0.000 1.078 165 I CB 2.053 40.104 38.000 0.085 0.000 1.249 165 I HN 0.147 nan 8.210 nan 0.000 0.429 166 R N 5.205 125.768 120.500 0.105 0.000 2.532 166 R HA 0.745 5.085 4.340 -0.000 0.000 0.295 166 R C -1.504 174.803 176.300 0.011 0.000 0.968 166 R CA -0.553 55.559 56.100 0.019 0.000 0.916 166 R CB 1.933 32.235 30.300 0.003 0.000 1.124 166 R HN 0.421 nan 8.270 nan 0.000 0.463 167 V N 4.519 124.368 119.914 -0.107 0.000 2.472 167 V HA 0.361 4.481 4.120 -0.000 0.000 0.290 167 V C -0.252 175.711 176.094 -0.219 0.000 1.037 167 V CA -0.437 61.839 62.300 -0.040 0.000 0.908 167 V CB 1.484 33.301 31.823 -0.010 0.000 0.985 167 V HN 0.766 nan 8.190 nan 0.000 0.454 168 H N 2.718 121.839 119.070 0.086 0.000 2.637 168 H HA 0.578 5.134 4.556 -0.000 0.000 0.363 168 H C -1.229 174.165 175.328 0.109 0.000 1.131 168 H CA -0.573 55.536 56.048 0.102 0.000 1.183 168 H CB 2.478 32.318 29.762 0.130 0.000 1.637 168 H HN 0.366 nan 8.280 nan 0.000 0.531 169 V N 3.931 123.963 119.914 0.197 0.000 2.378 169 V HA 0.256 4.376 4.120 -0.000 0.000 0.288 169 V C 0.087 176.269 176.094 0.147 0.000 1.016 169 V CA -0.684 61.704 62.300 0.146 0.000 0.840 169 V CB 1.446 33.321 31.823 0.087 0.000 0.994 169 V HN 0.565 nan 8.190 nan 0.000 0.431 170 V N 2.300 122.298 119.914 0.140 0.000 3.001 170 V HA 0.826 4.946 4.120 -0.000 0.000 0.314 170 V C 0.192 176.312 176.094 0.043 0.000 1.099 170 V CA -0.745 61.603 62.300 0.081 0.000 0.989 170 V CB 2.143 34.003 31.823 0.062 0.000 1.040 170 V HN 0.875 nan 8.190 nan 0.000 0.434 171 S N 2.421 118.112 115.700 -0.015 0.000 2.549 171 S HA 0.169 4.639 4.470 -0.000 0.000 0.286 171 S C 1.125 175.715 174.600 -0.017 0.000 1.314 171 S CA 0.474 58.666 58.200 -0.014 0.000 1.062 171 S CB 0.625 63.797 63.200 -0.046 0.000 0.865 171 S HN 1.163 nan 8.310 nan 0.000 0.498 172 R N 1.396 121.923 120.500 0.045 0.000 2.117 172 R HA -0.187 4.153 4.340 -0.000 0.000 0.243 172 R C 1.781 178.068 176.300 -0.022 0.000 1.143 172 R CA 1.974 58.105 56.100 0.051 0.000 0.968 172 R CB -0.520 29.826 30.300 0.076 0.000 0.863 172 R HN 0.812 nan 8.270 nan 0.000 0.444 173 E N 0.935 121.097 120.200 -0.062 0.000 2.085 173 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 173 E C 1.913 178.446 176.600 -0.112 0.000 0.994 173 E CA 2.081 58.442 56.400 -0.065 0.000 0.801 173 E CB -0.129 29.528 29.700 -0.073 0.000 0.743 173 E HN 0.641 nan 8.360 nan 0.000 0.453 174 Q N -0.785 118.867 119.800 -0.246 0.000 2.187 174 Q HA 0.056 4.396 4.340 -0.000 0.000 0.199 174 Q C 1.980 177.575 176.000 -0.675 0.000 0.957 174 Q CA 1.308 56.778 55.803 -0.555 0.000 0.857 174 Q CB -0.217 28.108 28.738 -0.687 0.000 0.929 174 Q HN 0.209 nan 8.270 nan 0.000 0.453 175 A N 0.277 122.918 122.820 -0.298 0.000 1.902 175 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 175 A C 1.943 179.585 177.584 0.098 0.000 1.181 175 A CA 1.329 53.370 52.037 0.007 0.000 0.623 175 A CB -1.051 18.026 19.000 0.129 0.000 0.818 175 A HN 0.681 nan 8.150 nan 0.000 0.443 176 Y N 0.372 120.641 120.300 -0.051 0.000 2.200 176 Y HA -0.190 4.360 4.550 -0.000 0.000 0.290 176 Y C 2.440 178.338 175.900 -0.002 0.000 1.137 176 Y CA 2.077 60.166 58.100 -0.017 0.000 1.163 176 Y CB -0.264 38.163 38.460 -0.056 0.000 0.988 176 Y HN 0.285 nan 8.280 nan 0.000 0.518 177 Q N -0.731 118.914 119.800 -0.259 0.000 2.124 177 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 177 Q C 2.059 177.988 176.000 -0.118 0.000 0.977 177 Q CA 1.426 57.062 55.803 -0.278 0.000 0.850 177 Q CB -0.866 27.755 28.738 -0.195 0.000 0.901 177 Q HN 0.616 nan 8.270 nan 0.000 0.429 178 W N 0.180 121.401 121.300 -0.132 0.000 2.363 178 W HA -0.091 4.569 4.660 -0.000 0.000 0.296 178 W C 2.193 178.637 176.519 -0.125 0.000 1.212 178 W CA 0.432 57.717 57.345 -0.100 0.000 1.260 178 W CB -0.936 28.492 29.460 -0.054 0.000 1.131 178 W HN -0.050 nan 8.180 nan 0.000 0.530 179 V N 0.177 120.131 119.914 0.066 0.000 2.270 179 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 179 V C 2.413 178.419 176.094 -0.146 0.000 1.043 179 V CA 1.832 64.111 62.300 -0.034 0.000 1.014 179 V CB -0.770 31.036 31.823 -0.029 0.000 0.645 179 V HN -0.032 nan 8.190 nan 0.000 0.447 180 E N 0.058 120.031 120.200 -0.379 0.000 2.147 180 E HA -0.266 4.084 4.350 -0.000 0.000 0.199 180 E C 2.043 178.565 176.600 -0.131 0.000 1.005 180 E CA 1.563 57.768 56.400 -0.325 0.000 0.810 180 E CB -0.101 29.314 29.700 -0.474 0.000 0.736 180 E HN 0.550 nan 8.360 nan 0.000 0.460 181 E N -1.042 119.114 120.200 -0.072 0.000 2.463 181 E HA 0.115 4.465 4.350 -0.000 0.000 0.193 181 E C 0.699 177.293 176.600 -0.009 0.000 1.041 181 E CA 0.567 56.958 56.400 -0.016 0.000 0.879 181 E CB 0.167 29.887 29.700 0.032 0.000 0.997 181 E HN 0.306 nan 8.360 nan 0.000 0.478 182 G N 1.145 109.935 108.800 -0.017 0.000 2.143 182 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.248 182 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.248 182 G C 1.011 175.894 174.900 -0.028 0.000 0.991 182 G CA 0.819 45.908 45.100 -0.019 0.000 0.689 182 G HN 0.390 nan 8.290 nan 0.000 0.522 183 K N -0.834 119.549 120.400 -0.029 0.000 2.137 183 K HA 0.249 4.569 4.320 -0.000 0.000 0.202 183 K C 1.031 177.565 176.600 -0.111 0.000 1.052 183 K CA 0.566 56.789 56.287 -0.106 0.000 0.961 183 K CB 0.549 32.919 32.500 -0.217 0.000 0.741 183 K HN 0.456 nan 8.250 nan 0.000 0.452 184 I N 2.985 123.541 120.570 -0.024 0.000 2.304 184 I HA -0.011 4.159 4.170 -0.000 0.000 0.291 184 I C -0.323 175.801 176.117 0.012 0.000 1.018 184 I CA -0.209 61.094 61.300 0.005 0.000 1.260 184 I CB 1.036 39.089 38.000 0.087 0.000 1.390 184 I HN 0.160 nan 8.210 nan 0.000 0.475 185 D N 3.869 124.270 120.400 0.001 0.000 2.636 185 D HA 0.042 4.682 4.640 -0.000 0.000 0.270 185 D C -0.370 175.936 176.300 0.010 0.000 1.430 185 D CA -0.488 53.513 54.000 0.002 0.000 0.796 185 D CB -0.496 40.298 40.800 -0.010 0.000 1.117 185 D HN 0.507 nan 8.370 nan 0.000 0.480 186 N N -0.283 118.430 118.700 0.023 0.000 2.499 186 N HA 0.464 5.204 4.740 -0.000 0.000 0.281 186 N C 1.333 176.860 175.510 0.028 0.000 1.098 186 N CA -0.284 52.789 53.050 0.038 0.000 0.979 186 N CB 1.831 40.352 38.487 0.056 0.000 1.121 186 N HN -0.059 nan 8.380 nan 0.000 0.466 187 A N 2.712 125.548 122.820 0.027 0.000 1.884 187 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 187 A C 2.279 179.762 177.584 -0.170 0.000 1.197 187 A CA 2.316 54.310 52.037 -0.070 0.000 0.637 187 A CB -1.615 17.386 19.000 0.002 0.000 0.827 187 A HN 0.910 nan 8.150 nan 0.000 0.450 188 A N -1.196 121.648 122.820 0.040 0.000 1.902 188 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 188 A C 2.473 180.090 177.584 0.055 0.000 1.181 188 A CA 2.159 54.273 52.037 0.128 0.000 0.623 188 A CB -0.866 18.323 19.000 0.315 0.000 0.818 188 A HN 0.480 nan 8.150 nan 0.000 0.443 189 S N -0.614 115.125 115.700 0.065 0.000 2.355 189 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 189 S C 1.939 176.577 174.600 0.065 0.000 1.031 189 S CA 1.302 59.549 58.200 0.077 0.000 0.993 189 S CB -0.448 62.804 63.200 0.086 0.000 0.859 189 S HN 0.331 nan 8.310 nan 0.000 0.453 190 V N 2.116 122.045 119.914 0.026 0.000 2.255 190 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 190 V C 2.084 178.193 176.094 0.026 0.000 1.051 190 V CA 1.787 64.104 62.300 0.028 0.000 1.018 190 V CB -0.608 31.211 31.823 -0.007 0.000 0.641 190 V HN 0.430 nan 8.190 nan 0.000 0.445 191 I N 0.142 120.668 120.570 -0.074 0.000 2.208 191 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 191 I C 2.608 178.761 176.117 0.059 0.000 1.097 191 I CA 1.580 62.834 61.300 -0.078 0.000 1.363 191 I CB -0.545 37.256 38.000 -0.332 0.000 1.051 191 I HN 0.300 nan 8.210 nan 0.000 0.413 192 A N 0.479 123.330 122.820 0.052 0.000 1.902 192 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 192 A C 2.251 179.963 177.584 0.214 0.000 1.181 192 A CA 1.490 53.584 52.037 0.096 0.000 0.623 192 A CB -0.727 18.309 19.000 0.060 0.000 0.818 192 A HN 0.381 nan 8.150 nan 0.000 0.443 193 L N -1.017 120.317 121.223 0.185 0.000 2.131 193 L HA -0.155 4.185 4.340 -0.000 0.000 0.206 193 L C 2.825 179.812 176.870 0.195 0.000 1.087 193 L CA 1.095 56.055 54.840 0.201 0.000 0.767 193 L CB -0.459 41.733 42.059 0.221 0.000 0.917 193 L HN 0.430 nan 8.230 nan 0.000 0.441 194 Q N -1.078 118.854 119.800 0.220 0.000 2.096 194 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 194 Q C 1.952 178.018 176.000 0.110 0.000 0.982 194 Q CA 2.234 58.129 55.803 0.153 0.000 0.850 194 Q CB -0.350 28.490 28.738 0.170 0.000 0.901 194 Q HN 0.575 nan 8.270 nan 0.000 0.422 195 W N 1.318 122.635 121.300 0.028 0.000 2.353 195 W HA -0.251 4.409 4.660 0.000 0.000 0.319 195 W C 1.913 178.499 176.519 0.112 0.000 1.207 195 W CA 1.177 58.584 57.345 0.105 0.000 1.291 195 W CB -0.524 28.959 29.460 0.038 0.000 1.159 195 W HN 0.145 nan 8.180 nan 0.000 0.478 196 L N 1.510 122.978 121.223 0.409 0.000 2.034 196 L HA -0.319 4.021 4.340 -0.000 0.000 0.217 196 L C 2.454 179.212 176.870 -0.187 0.000 1.077 196 L CA 2.839 57.707 54.840 0.047 0.000 0.769 196 L CB -1.538 40.537 42.059 0.027 0.000 0.890 196 L HN 0.291 nan 8.230 nan 0.000 0.435 197 Q N -1.134 118.549 119.800 -0.196 0.000 2.291 197 Q HA -0.112 4.228 4.340 -0.000 0.000 0.205 197 Q C 1.970 177.833 176.000 -0.228 0.000 0.970 197 Q CA 1.533 57.155 55.803 -0.302 0.000 0.876 197 Q CB -0.173 28.122 28.738 -0.737 0.000 0.935 197 Q HN 0.645 nan 8.270 nan 0.000 0.455 198 L N -1.572 119.438 121.223 -0.355 0.000 2.477 198 L HA 0.048 4.388 4.340 -0.000 0.000 0.220 198 L C 0.896 177.310 176.870 -0.759 0.000 1.106 198 L CA 0.586 55.109 54.840 -0.529 0.000 0.851 198 L CB 0.133 41.818 42.059 -0.623 0.000 0.994 198 L HN 0.266 nan 8.230 nan 0.000 0.462 199 H N -2.676 116.021 119.070 -0.622 0.000 3.058 199 H HA 0.071 4.627 4.556 -0.000 0.000 0.266 199 H C 1.809 176.796 175.328 -0.568 0.000 1.135 199 H CA -0.023 55.581 56.048 -0.739 0.000 1.174 199 H CB 0.339 29.283 29.762 -1.364 0.000 1.581 199 H HN 0.274 nan 8.280 nan 0.000 0.553 200 H N 0.232 119.081 119.070 -0.369 0.000 2.326 200 H HA -0.121 4.435 4.556 -0.000 0.000 0.301 200 H C 1.852 177.106 175.328 -0.124 0.000 1.081 200 H CA 1.534 57.409 56.048 -0.288 0.000 1.334 200 H CB 0.045 29.649 29.762 -0.263 0.000 1.385 200 H HN 0.334 nan 8.280 nan 0.000 0.504 201 Q N 1.943 121.341 119.800 -0.670 0.000 2.046 201 Q HA -0.018 4.322 4.340 -0.000 0.000 0.200 201 Q C 2.667 178.557 176.000 -0.184 0.000 0.975 201 Q CA 2.273 57.867 55.803 -0.349 0.000 0.836 201 Q CB -0.768 27.717 28.738 -0.423 0.000 0.896 201 Q HN 0.502 nan 8.270 nan 0.000 0.428 202 A N 0.341 123.025 122.820 -0.227 0.000 1.948 202 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 202 A C 2.037 179.542 177.584 -0.132 0.000 1.177 202 A CA 1.779 53.723 52.037 -0.155 0.000 0.636 202 A CB -0.891 18.011 19.000 -0.163 0.000 0.815 202 A HN 0.517 nan 8.150 nan 0.000 0.449 203 L N -1.429 119.698 121.223 -0.161 0.000 2.341 203 L HA 0.114 4.454 4.340 -0.000 0.000 0.214 203 L C 1.965 178.809 176.870 -0.043 0.000 1.115 203 L CA 1.746 56.455 54.840 -0.217 0.000 0.820 203 L CB -0.299 41.585 42.059 -0.292 0.000 0.944 203 L HN 0.214 nan 8.230 nan 0.000 0.452 204 K N 0.083 120.541 120.400 0.098 0.000 1.973 204 K HA -0.117 4.203 4.320 -0.000 0.000 0.212 204 K C 1.917 178.599 176.600 0.137 0.000 1.047 204 K CA 1.855 58.259 56.287 0.194 0.000 0.937 204 K CB -0.289 32.313 32.500 0.171 0.000 0.721 204 K HN 0.280 nan 8.250 nan 0.000 0.440 205 N N 0.848 119.584 118.700 0.061 0.000 2.060 205 N HA -0.255 4.485 4.740 -0.000 0.000 0.195 205 N C 1.692 177.244 175.510 0.070 0.000 1.028 205 N CA 1.591 54.670 53.050 0.049 0.000 0.861 205 N CB -0.393 38.097 38.487 0.006 0.000 1.029 205 N HN 0.373 nan 8.380 nan 0.000 0.428 206 E N -0.629 119.587 120.200 0.028 0.000 2.070 206 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 206 E C 1.158 177.898 176.600 0.233 0.000 1.004 206 E CA 1.201 57.629 56.400 0.046 0.000 0.805 206 E CB -0.097 29.537 29.700 -0.110 0.000 0.744 206 E HN 0.393 nan 8.360 nan 0.000 0.451 207 W N 0.565 121.911 121.300 0.078 0.000 2.863 207 W HA 0.390 5.050 4.660 0.000 0.000 0.258 207 W C 1.042 177.587 176.519 0.044 0.000 1.298 207 W CA 0.030 57.416 57.345 0.070 0.000 1.451 207 W CB -0.870 28.649 29.460 0.098 0.000 1.107 207 W HN 0.069 nan 8.180 nan 0.000 0.641 208 A N 0.000 122.968 122.820 0.246 0.000 2.254 208 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 208 A CA 0.000 52.121 52.037 0.140 0.000 0.836 208 A CB 0.000 19.062 19.000 0.104 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486