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 2a9v_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHXLKIYVV DNGGQWTHRE WRVLRELGVD TKIVPNDIDS SELDGLDGLV DATA SEQUENCE LSGGAPNIDE ELDKLGSVGK YIDDHNYPIL GICVGAQFIA LHFGASVVKA DATA SEQUENCE KHPEFGKTKV SVXHSENIFG GLPSEITVWE NHNDEIINLP DDFTLAASSA DATA SEQUENCE TCQVQGFYHK TRPIYATQFH PEVEHTQYGR DIFRNFIGIC ASYREIQKE 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 174.987 175.328 -0.568 0.000 0.993 -2 H CA 0.000 55.876 56.048 -0.286 0.000 1.023 -2 H CB 0.000 29.631 29.762 -0.219 0.000 1.292 -1 H N 0.814 119.625 119.070 -0.431 0.000 2.538 -1 H HA 0.574 5.130 4.556 0.001 0.000 0.353 -1 H C -0.798 174.200 175.328 -0.550 0.000 1.109 -1 H CA -0.292 55.533 56.048 -0.371 0.000 1.192 -1 H CB 1.409 31.067 29.762 -0.173 0.000 1.555 -1 H HN 0.730 nan 8.280 nan 0.000 0.518 3 K N 4.091 124.459 120.400 -0.053 0.000 2.268 3 K HA 0.642 4.963 4.320 0.001 0.000 0.276 3 K C -0.986 175.546 176.600 -0.113 0.000 1.080 3 K CA -0.280 55.972 56.287 -0.059 0.000 0.910 3 K CB 1.289 33.691 32.500 -0.164 0.000 1.163 3 K HN 0.384 nan 8.250 nan 0.000 0.465 4 I N 4.212 124.811 120.570 0.048 0.000 2.448 4 I HA 0.215 4.385 4.170 0.001 0.000 0.281 4 I C -0.750 175.552 176.117 0.308 0.000 1.027 4 I CA -0.961 60.386 61.300 0.079 0.000 1.111 4 I CB 0.589 38.660 38.000 0.117 0.000 1.236 4 I HN 0.377 nan 8.210 nan 0.000 0.452 5 Y N 5.016 125.306 120.300 -0.017 0.000 2.354 5 Y HA 0.493 5.043 4.550 0.001 0.000 0.322 5 Y C 0.316 176.251 175.900 0.059 0.000 1.253 5 Y CA -1.251 56.859 58.100 0.017 0.000 1.272 5 Y CB 1.480 39.912 38.460 -0.046 0.000 1.255 5 Y HN 0.111 nan 8.280 nan 0.000 0.500 6 V N 3.047 123.074 119.914 0.187 0.000 2.384 6 V HA 0.293 4.413 4.120 0.001 0.000 0.287 6 V C -0.531 175.604 176.094 0.069 0.000 1.020 6 V CA -1.034 61.344 62.300 0.131 0.000 0.850 6 V CB 1.367 33.259 31.823 0.116 0.000 0.987 6 V HN 0.449 nan 8.190 nan 0.000 0.436 7 V N 3.819 123.797 119.914 0.107 0.000 2.408 7 V HA 0.185 4.306 4.120 0.001 0.000 0.267 7 V C 0.174 176.338 176.094 0.116 0.000 1.047 7 V CA -0.299 62.071 62.300 0.116 0.000 0.937 7 V CB 1.314 33.256 31.823 0.198 0.000 0.999 7 V HN 0.931 nan 8.190 nan 0.000 0.472 8 D N 4.458 124.900 120.400 0.070 0.000 2.336 8 D HA 0.127 4.768 4.640 0.001 0.000 0.249 8 D C 0.576 176.962 176.300 0.144 0.000 1.213 8 D CA -0.019 54.022 54.000 0.069 0.000 0.870 8 D CB 0.491 41.278 40.800 -0.022 0.000 1.076 8 D HN 0.427 nan 8.370 nan 0.000 0.483 9 N N 3.128 121.931 118.700 0.173 0.000 2.376 9 N HA 0.231 4.972 4.740 0.001 0.000 0.249 9 N C 0.603 176.210 175.510 0.162 0.000 1.140 9 N CA 0.159 53.326 53.050 0.196 0.000 0.870 9 N CB 0.929 39.536 38.487 0.199 0.000 1.124 9 N HN 0.657 nan 8.380 nan 0.000 0.505 10 G N -0.275 108.624 108.800 0.165 0.000 2.203 10 G HA2 -0.185 3.775 3.960 0.001 0.000 0.231 10 G HA3 -0.185 3.775 3.960 0.001 0.000 0.231 10 G C 0.489 175.491 174.900 0.170 0.000 1.058 10 G CA -0.240 44.954 45.100 0.157 0.000 0.781 10 G HN 0.547 nan 8.290 nan 0.000 0.496 11 G N -1.133 107.798 108.800 0.218 0.000 2.653 11 G HA2 0.506 4.467 3.960 0.001 0.000 0.265 11 G HA3 0.506 4.467 3.960 0.001 0.000 0.265 11 G C 0.313 175.280 174.900 0.111 0.000 1.237 11 G CA 0.339 45.560 45.100 0.202 0.000 0.946 11 G HN 0.720 nan 8.290 nan 0.000 0.522 12 Q N -0.156 119.650 119.800 0.009 0.000 2.392 12 Q HA 0.012 4.353 4.340 0.001 0.000 0.262 12 Q C 1.367 177.129 176.000 -0.396 0.000 1.003 12 Q CA -0.603 55.130 55.803 -0.117 0.000 0.888 12 Q CB 0.362 28.998 28.738 -0.169 0.000 1.260 12 Q HN 0.764 nan 8.270 nan 0.000 0.435 13 W N 4.038 125.134 121.300 -0.341 0.000 2.538 13 W HA -0.105 4.556 4.660 0.001 0.000 0.254 13 W C 0.820 177.035 176.519 -0.506 0.000 1.249 13 W CA 1.285 58.335 57.345 -0.492 0.000 1.253 13 W CB -0.864 28.474 29.460 -0.204 0.000 1.130 13 W HN 0.694 nan 8.180 nan 0.000 0.618 14 T N -2.367 111.588 114.554 -0.998 0.000 3.055 14 T HA -0.153 4.197 4.350 0.001 0.000 0.265 14 T C 0.597 175.146 174.700 -0.252 0.000 1.111 14 T CA 0.939 62.578 62.100 -0.768 0.000 1.118 14 T CB -0.941 67.430 68.868 -0.828 0.000 0.909 14 T HN 0.240 nan 8.240 nan 0.000 0.501 15 H N 1.252 120.270 119.070 -0.087 0.000 2.496 15 H HA -0.117 4.440 4.556 0.001 0.000 0.323 15 H C 1.164 176.576 175.328 0.140 0.000 1.054 15 H CA 0.662 56.736 56.048 0.042 0.000 1.095 15 H CB -1.266 28.488 29.762 -0.013 0.000 1.595 15 H HN 0.543 nan 8.280 nan 0.000 0.388 16 R N 0.540 121.112 120.500 0.120 0.000 2.115 16 R HA -0.124 4.217 4.340 0.001 0.000 0.230 16 R C 1.731 178.038 176.300 0.012 0.000 1.111 16 R CA 1.670 57.793 56.100 0.039 0.000 0.976 16 R CB 0.222 30.501 30.300 -0.034 0.000 0.870 16 R HN 0.446 nan 8.270 nan 0.000 0.445 17 E N -0.198 120.065 120.200 0.105 0.000 2.058 17 E HA -0.250 4.101 4.350 0.001 0.000 0.194 17 E C 1.470 178.072 176.600 0.002 0.000 0.997 17 E CA 1.306 57.732 56.400 0.043 0.000 0.801 17 E CB -0.616 29.246 29.700 0.269 0.000 0.746 17 E HN 0.450 nan 8.360 nan 0.000 0.450 18 W N 2.063 123.329 121.300 -0.056 0.000 2.358 18 W HA -0.113 4.547 4.660 0.001 0.000 0.303 18 W C 2.402 178.860 176.519 -0.102 0.000 1.208 18 W CA 1.892 59.197 57.345 -0.068 0.000 1.274 18 W CB -0.037 29.395 29.460 -0.046 0.000 1.138 18 W HN -0.053 nan 8.180 nan 0.000 0.515 19 R N 0.058 120.507 120.500 -0.086 0.000 2.096 19 R HA -0.152 4.188 4.340 0.001 0.000 0.235 19 R C 1.864 177.935 176.300 -0.382 0.000 1.127 19 R CA 2.010 57.880 56.100 -0.384 0.000 0.968 19 R CB -0.547 29.672 30.300 -0.134 0.000 0.861 19 R HN 0.220 nan 8.270 nan 0.000 0.440 20 V N 1.331 121.025 119.914 -0.366 0.000 2.307 20 V HA -0.234 3.887 4.120 0.001 0.000 0.245 20 V C 2.377 178.234 176.094 -0.396 0.000 1.045 20 V CA 1.568 63.607 62.300 -0.435 0.000 1.024 20 V CB -0.410 30.984 31.823 -0.714 0.000 0.651 20 V HN 0.319 nan 8.190 nan 0.000 0.449 21 L N -0.590 120.396 121.223 -0.395 0.000 2.042 21 L HA -0.193 4.147 4.340 0.001 0.000 0.210 21 L C 2.866 179.590 176.870 -0.243 0.000 1.076 21 L CA 1.654 56.361 54.840 -0.222 0.000 0.749 21 L CB -0.645 41.354 42.059 -0.100 0.000 0.893 21 L HN 0.230 nan 8.230 nan 0.000 0.432 22 R N 0.147 120.407 120.500 -0.399 0.000 2.081 22 R HA -0.170 4.170 4.340 0.001 0.000 0.235 22 R C 2.081 178.217 176.300 -0.273 0.000 1.131 22 R CA 1.459 57.314 56.100 -0.408 0.000 0.960 22 R CB -0.313 29.573 30.300 -0.691 0.000 0.856 22 R HN 0.516 nan 8.270 nan 0.000 0.436 23 E N 0.365 120.407 120.200 -0.262 0.000 2.274 23 E HA -0.070 4.281 4.350 0.001 0.000 0.194 23 E C 1.333 177.853 176.600 -0.134 0.000 0.996 23 E CA 0.534 56.823 56.400 -0.185 0.000 0.840 23 E CB 0.110 29.703 29.700 -0.178 0.000 0.772 23 E HN 0.261 nan 8.360 nan 0.000 0.491 24 L N -0.145 121.000 121.223 -0.129 0.000 2.653 24 L HA 0.217 4.558 4.340 0.001 0.000 0.232 24 L C 0.949 177.780 176.870 -0.065 0.000 1.169 24 L CA 0.073 54.866 54.840 -0.078 0.000 0.951 24 L CB 0.130 42.160 42.059 -0.048 0.000 1.181 24 L HN 0.201 nan 8.230 nan 0.000 0.460 25 G N 0.219 108.969 108.800 -0.083 0.000 2.149 25 G HA2 -0.219 3.741 3.960 0.001 0.000 0.235 25 G HA3 -0.219 3.741 3.960 0.001 0.000 0.235 25 G C -0.060 174.812 174.900 -0.046 0.000 1.018 25 G CA -0.031 45.032 45.100 -0.062 0.000 0.728 25 G HN 0.128 nan 8.290 nan 0.000 0.508 26 V N 0.314 120.194 119.914 -0.058 0.000 2.630 26 V HA 0.544 4.664 4.120 0.001 0.000 0.305 26 V C 0.176 176.258 176.094 -0.020 0.000 1.046 26 V CA -0.679 61.605 62.300 -0.027 0.000 0.934 26 V CB 1.940 33.756 31.823 -0.012 0.000 1.003 26 V HN 0.333 nan 8.190 nan 0.000 0.451 27 D N 2.668 123.085 120.400 0.028 0.000 2.352 27 D HA 0.309 4.950 4.640 0.001 0.000 0.245 27 D C -0.285 176.111 176.300 0.160 0.000 1.224 27 D CA 0.442 54.487 54.000 0.075 0.000 0.879 27 D CB 0.888 41.742 40.800 0.090 0.000 1.057 27 D HN 0.645 nan 8.370 nan 0.000 0.491 28 T N 3.040 117.671 114.554 0.129 0.000 2.912 28 T HA 0.514 4.864 4.350 0.001 0.000 0.299 28 T C -1.223 173.537 174.700 0.100 0.000 1.052 28 T CA -0.791 61.413 62.100 0.173 0.000 0.996 28 T CB 1.092 70.031 68.868 0.119 0.000 1.070 28 T HN 0.371 nan 8.240 nan 0.000 0.465 29 K N 3.809 124.004 120.400 -0.342 0.000 2.477 29 K HA 0.700 5.020 4.320 0.001 0.000 0.255 29 K C -1.145 175.182 176.600 -0.455 0.000 0.952 29 K CA -0.901 55.075 56.287 -0.518 0.000 0.826 29 K CB 1.525 33.367 32.500 -1.098 0.000 1.331 29 K HN 0.589 nan 8.250 nan 0.000 0.437 30 I N 3.677 123.982 120.570 -0.443 0.000 2.353 30 I HA 0.291 4.462 4.170 0.001 0.000 0.293 30 I C -0.188 175.758 176.117 -0.285 0.000 0.992 30 I CA -0.935 60.136 61.300 -0.381 0.000 1.268 30 I CB 1.501 39.140 38.000 -0.601 0.000 1.387 30 I HN 0.313 nan 8.210 nan 0.000 0.478 31 V N 3.954 123.771 119.914 -0.162 0.000 2.914 31 V HA 0.713 4.834 4.120 0.001 0.000 0.314 31 V C -2.733 173.344 176.094 -0.028 0.000 1.084 31 V CA -2.502 59.749 62.300 -0.081 0.000 0.963 31 V CB 1.541 33.353 31.823 -0.019 0.000 1.025 31 V HN 0.447 nan 8.190 nan 0.000 0.432 32 P HA 0.256 nan 4.420 nan 0.000 0.274 32 P C -0.087 177.290 177.300 0.128 0.000 1.237 32 P CA -0.201 62.932 63.100 0.056 0.000 0.793 32 P CB 0.409 32.139 31.700 0.051 0.000 0.977 33 N N 0.429 119.227 118.700 0.164 0.000 2.434 33 N HA -0.084 4.656 4.740 0.001 0.000 0.196 33 N C -0.040 175.598 175.510 0.214 0.000 1.183 33 N CA 0.244 53.444 53.050 0.250 0.000 0.849 33 N CB -0.802 37.819 38.487 0.225 0.000 0.992 33 N HN 0.325 nan 8.380 nan 0.000 0.460 34 D N -1.061 119.449 120.400 0.183 0.000 2.535 34 D HA 0.138 4.779 4.640 0.001 0.000 0.229 34 D C 0.239 176.646 176.300 0.179 0.000 1.238 34 D CA -0.661 53.426 54.000 0.144 0.000 0.824 34 D CB -0.465 40.379 40.800 0.072 0.000 1.045 34 D HN 0.286 nan 8.370 nan 0.000 0.500 35 I N 0.814 121.521 120.570 0.229 0.000 2.836 35 I HA -0.006 4.165 4.170 0.001 0.000 0.285 35 I C 0.451 176.697 176.117 0.214 0.000 1.174 35 I CA -0.096 61.294 61.300 0.150 0.000 1.405 35 I CB 0.682 38.716 38.000 0.056 0.000 1.385 35 I HN -0.051 nan 8.210 nan 0.000 0.594 36 D N 4.396 124.880 120.400 0.140 0.000 2.458 36 D HA -0.085 4.555 4.640 0.001 0.000 0.243 36 D C 0.968 177.381 176.300 0.188 0.000 1.146 36 D CA 0.343 54.437 54.000 0.157 0.000 0.877 36 D CB 1.373 42.230 40.800 0.095 0.000 1.176 36 D HN 0.650 nan 8.370 nan 0.000 0.461 37 S N 2.345 118.230 115.700 0.308 0.000 2.387 37 S HA -0.223 4.248 4.470 0.001 0.000 0.230 37 S C 2.077 176.836 174.600 0.266 0.000 1.035 37 S CA 2.026 60.449 58.200 0.372 0.000 1.014 37 S CB -0.123 63.305 63.200 0.381 0.000 0.836 37 S HN 0.636 nan 8.310 nan 0.000 0.466 38 S N 1.011 116.812 115.700 0.169 0.000 2.419 38 S HA -0.079 4.392 4.470 0.001 0.000 0.235 38 S C 1.546 176.209 174.600 0.106 0.000 1.019 38 S CA 1.030 59.315 58.200 0.141 0.000 0.982 38 S CB -0.604 62.646 63.200 0.083 0.000 0.789 38 S HN 0.575 nan 8.310 nan 0.000 0.490 39 E N 1.242 121.482 120.200 0.068 0.000 2.333 39 E HA 0.040 4.390 4.350 0.001 0.000 0.198 39 E C 1.463 178.042 176.600 -0.035 0.000 1.007 39 E CA 0.649 57.063 56.400 0.024 0.000 0.845 39 E CB -0.252 29.462 29.700 0.024 0.000 0.766 39 E HN 0.646 nan 8.360 nan 0.000 0.507 40 L N 0.954 122.136 121.223 -0.068 0.000 2.667 40 L HA 0.134 4.475 4.340 0.001 0.000 0.232 40 L C -0.010 176.720 176.870 -0.234 0.000 1.138 40 L CA -0.361 54.336 54.840 -0.239 0.000 0.921 40 L CB 0.157 41.992 42.059 -0.374 0.000 1.180 40 L HN -0.236 nan 8.230 nan 0.000 0.487 41 D N 1.228 121.655 120.400 0.044 0.000 2.414 41 D HA 0.292 4.933 4.640 0.001 0.000 0.242 41 D C 1.264 177.587 176.300 0.039 0.000 1.129 41 D CA 1.162 55.259 54.000 0.161 0.000 0.885 41 D CB 1.059 41.962 40.800 0.173 0.000 1.198 41 D HN 0.230 nan 8.370 nan 0.000 0.437 42 G N 0.991 109.846 108.800 0.092 0.000 2.160 42 G HA2 -0.252 3.709 3.960 0.001 0.000 0.251 42 G HA3 -0.252 3.709 3.960 0.001 0.000 0.251 42 G C 0.189 175.007 174.900 -0.137 0.000 1.008 42 G CA -0.033 45.069 45.100 0.002 0.000 0.724 42 G HN 0.403 nan 8.290 nan 0.000 0.514 43 L N -0.519 120.548 121.223 -0.260 0.000 2.431 43 L HA 0.465 4.806 4.340 0.001 0.000 0.260 43 L C 0.963 177.521 176.870 -0.519 0.000 1.098 43 L CA -0.794 53.728 54.840 -0.530 0.000 0.800 43 L CB 0.563 42.120 42.059 -0.837 0.000 1.210 43 L HN -0.040 nan 8.230 nan 0.000 0.465 44 D N 0.156 120.279 120.400 -0.461 0.000 2.360 44 D HA 0.231 4.872 4.640 0.001 0.000 0.210 44 D C 0.446 176.490 176.300 -0.428 0.000 1.047 44 D CA 0.390 54.206 54.000 -0.306 0.000 0.854 44 D CB 1.291 42.001 40.800 -0.150 0.000 0.936 44 D HN 0.662 nan 8.370 nan 0.000 0.514 45 G N 0.288 108.682 108.800 -0.675 0.000 2.387 45 G HA2 0.418 4.379 3.960 0.001 0.000 0.294 45 G HA3 0.418 4.379 3.960 0.001 0.000 0.294 45 G C -2.400 172.361 174.900 -0.231 0.000 1.509 45 G CA -0.650 44.226 45.100 -0.373 0.000 0.806 45 G HN -0.010 nan 8.290 nan 0.000 0.546 46 L N 0.202 121.528 121.223 0.172 0.000 2.464 46 L HA 0.724 5.065 4.340 0.001 0.000 0.266 46 L C -0.556 176.468 176.870 0.256 0.000 0.965 46 L CA -0.831 54.133 54.840 0.206 0.000 0.833 46 L CB 2.220 44.435 42.059 0.259 0.000 1.296 46 L HN 0.493 nan 8.230 nan 0.000 0.405 47 V N 5.439 125.471 119.914 0.197 0.000 2.370 47 V HA 0.422 4.542 4.120 0.001 0.000 0.283 47 V C -0.039 176.124 176.094 0.114 0.000 1.023 47 V CA -0.586 61.770 62.300 0.093 0.000 0.857 47 V CB 1.458 33.381 31.823 0.166 0.000 0.985 47 V HN 0.496 nan 8.190 nan 0.000 0.443 48 L N 5.331 126.604 121.223 0.083 0.000 2.268 48 L HA 0.383 4.723 4.340 0.001 0.000 0.289 48 L C 0.952 177.879 176.870 0.095 0.000 1.064 48 L CA 0.055 54.975 54.840 0.134 0.000 0.824 48 L CB 1.078 43.243 42.059 0.176 0.000 1.202 48 L HN 0.809 nan 8.230 nan 0.000 0.433 49 S N 2.417 118.194 115.700 0.128 0.000 2.600 49 S HA 0.462 4.932 4.470 0.001 0.000 0.265 49 S C 0.603 175.265 174.600 0.104 0.000 1.325 49 S CA -0.267 58.012 58.200 0.131 0.000 1.002 49 S CB 1.411 64.711 63.200 0.167 0.000 0.921 49 S HN 0.614 nan 8.310 nan 0.000 0.554 50 G N -0.265 108.620 108.800 0.141 0.000 2.653 50 G HA2 0.574 4.535 3.960 0.001 0.000 0.265 50 G HA3 0.574 4.535 3.960 0.001 0.000 0.265 50 G C 0.356 175.368 174.900 0.186 0.000 1.237 50 G CA -0.326 44.873 45.100 0.165 0.000 0.946 50 G HN 1.300 nan 8.290 nan 0.000 0.522 51 G N -1.495 107.415 108.800 0.184 0.000 2.696 51 G HA2 0.661 4.621 3.960 0.001 0.000 0.151 51 G HA3 0.661 4.621 3.960 0.001 0.000 0.151 51 G C -0.167 174.821 174.900 0.148 0.000 1.197 51 G CA 0.337 45.526 45.100 0.148 0.000 1.053 51 G HN 1.368 nan 8.290 nan 0.000 0.546 52 A N 0.909 123.794 122.820 0.107 0.000 2.466 52 A HA 0.560 4.881 4.320 0.001 0.000 0.238 52 A C -0.684 176.966 177.584 0.110 0.000 1.074 52 A CA -0.079 52.018 52.037 0.100 0.000 0.774 52 A CB 0.116 19.161 19.000 0.075 0.000 1.015 52 A HN 0.381 nan 8.150 nan 0.000 0.498 53 P HA -0.022 nan 4.420 nan 0.000 0.234 53 P C -0.402 176.955 177.300 0.094 0.000 1.167 53 P CA 0.722 63.900 63.100 0.130 0.000 0.763 53 P CB 0.035 31.796 31.700 0.101 0.000 0.835 54 N N 0.336 119.074 118.700 0.064 0.000 2.407 54 N HA 0.165 4.906 4.740 0.001 0.000 0.277 54 N C 0.837 176.367 175.510 0.033 0.000 0.995 54 N CA -0.564 52.514 53.050 0.047 0.000 0.903 54 N CB 2.192 40.702 38.487 0.039 0.000 1.218 54 N HN -0.075 nan 8.380 nan 0.000 0.487 55 I N 1.542 122.124 120.570 0.020 0.000 2.361 55 I HA -0.263 3.908 4.170 0.001 0.000 0.251 55 I C 1.478 177.630 176.117 0.059 0.000 1.133 55 I CA 1.426 62.726 61.300 -0.001 0.000 1.413 55 I CB 0.206 38.203 38.000 -0.005 0.000 1.073 55 I HN 0.491 nan 8.210 nan 0.000 0.424 56 D N 0.309 120.745 120.400 0.060 0.000 2.311 56 D HA -0.261 4.379 4.640 0.001 0.000 0.212 56 D C 1.524 177.869 176.300 0.075 0.000 0.972 56 D CA 1.055 55.096 54.000 0.069 0.000 0.887 56 D CB -0.519 40.311 40.800 0.050 0.000 0.915 56 D HN 0.563 nan 8.370 nan 0.000 0.497 57 E N 0.299 120.542 120.200 0.072 0.000 2.107 57 E HA -0.081 4.269 4.350 0.001 0.000 0.191 57 E C 1.257 177.920 176.600 0.105 0.000 0.982 57 E CA 0.685 57.131 56.400 0.076 0.000 0.809 57 E CB 0.121 29.860 29.700 0.066 0.000 0.756 57 E HN 0.312 nan 8.360 nan 0.000 0.459 58 E N 0.357 120.644 120.200 0.146 0.000 2.548 58 E HA 0.029 4.379 4.350 0.001 0.000 0.206 58 E C 1.446 178.254 176.600 0.347 0.000 1.005 58 E CA -0.129 56.415 56.400 0.239 0.000 0.951 58 E CB 0.519 30.389 29.700 0.284 0.000 1.035 58 E HN 0.097 nan 8.360 nan 0.000 0.470 59 L N 2.297 123.676 121.223 0.259 0.000 2.275 59 L HA -0.119 4.221 4.340 0.001 0.000 0.215 59 L C 1.680 178.617 176.870 0.111 0.000 1.119 59 L CA 1.635 56.633 54.840 0.263 0.000 0.790 59 L CB -0.201 41.964 42.059 0.176 0.000 0.919 59 L HN 0.048 nan 8.230 nan 0.000 0.443 60 D N -1.391 119.055 120.400 0.076 0.000 2.378 60 D HA -0.187 4.454 4.640 0.001 0.000 0.222 60 D C 1.054 177.329 176.300 -0.043 0.000 0.980 60 D CA 0.637 54.646 54.000 0.015 0.000 0.907 60 D CB -0.044 40.770 40.800 0.024 0.000 0.899 60 D HN 0.328 nan 8.370 nan 0.000 0.527 61 K N -0.018 120.338 120.400 -0.073 0.000 2.358 61 K HA 0.095 4.415 4.320 0.001 0.000 0.200 61 K C 1.783 178.066 176.600 -0.529 0.000 1.030 61 K CA -0.353 55.813 56.287 -0.202 0.000 1.097 61 K CB 0.328 32.785 32.500 -0.071 0.000 0.862 61 K HN 0.117 nan 8.250 nan 0.000 0.534 62 L N 1.472 122.330 121.223 -0.609 0.000 2.042 62 L HA -0.087 4.253 4.340 0.001 0.000 0.210 62 L C 1.918 178.512 176.870 -0.459 0.000 1.076 62 L CA 2.224 56.618 54.840 -0.743 0.000 0.749 62 L CB -1.041 40.826 42.059 -0.321 0.000 0.893 62 L HN 0.217 nan 8.230 nan 0.000 0.432 63 G N -1.889 106.735 108.800 -0.294 0.000 2.422 63 G HA2 -0.290 3.671 3.960 0.001 0.000 0.218 63 G HA3 -0.290 3.671 3.960 0.001 0.000 0.218 63 G C 1.692 176.405 174.900 -0.311 0.000 1.146 63 G CA 0.948 45.912 45.100 -0.227 0.000 0.769 63 G HN 0.510 nan 8.290 nan 0.000 0.547 64 S N -0.382 115.093 115.700 -0.374 0.000 2.355 64 S HA -0.075 4.395 4.470 0.001 0.000 0.222 64 S C 2.484 176.513 174.600 -0.951 0.000 1.031 64 S CA 1.450 59.340 58.200 -0.517 0.000 0.993 64 S CB -0.277 62.702 63.200 -0.368 0.000 0.859 64 S HN 0.098 nan 8.310 nan 0.000 0.453 65 V N 1.607 121.047 119.914 -0.789 0.000 2.515 65 V HA -0.011 4.110 4.120 0.001 0.000 0.250 65 V C 2.715 178.481 176.094 -0.545 0.000 1.058 65 V CA 1.698 63.592 62.300 -0.677 0.000 1.064 65 V CB -1.417 30.161 31.823 -0.408 0.000 0.675 65 V HN 0.635 nan 8.190 nan 0.000 0.461 66 G N -0.591 107.848 108.800 -0.602 0.000 2.443 66 G HA2 -0.266 3.695 3.960 0.001 0.000 0.219 66 G HA3 -0.266 3.695 3.960 0.001 0.000 0.219 66 G C 1.627 176.185 174.900 -0.570 0.000 1.131 66 G CA 0.852 45.422 45.100 -0.883 0.000 0.775 66 G HN 0.491 nan 8.290 nan 0.000 0.547 67 K N -0.730 119.434 120.400 -0.394 0.000 2.155 67 K HA -0.041 4.279 4.320 0.001 0.000 0.203 67 K C 2.083 178.646 176.600 -0.062 0.000 1.052 67 K CA 0.662 56.820 56.287 -0.215 0.000 0.948 67 K CB -0.147 32.234 32.500 -0.198 0.000 0.728 67 K HN 0.338 nan 8.250 nan 0.000 0.448 68 Y N 0.848 121.119 120.300 -0.049 0.000 2.242 68 Y HA -0.119 4.431 4.550 0.001 0.000 0.291 68 Y C 1.936 177.891 175.900 0.092 0.000 1.137 68 Y CA 0.470 58.638 58.100 0.113 0.000 1.181 68 Y CB -0.543 37.994 38.460 0.128 0.000 0.989 68 Y HN 0.019 nan 8.280 nan 0.000 0.527 69 I N -0.058 120.563 120.570 0.084 0.000 2.202 69 I HA -0.266 3.905 4.170 0.001 0.000 0.242 69 I C 1.787 177.911 176.117 0.012 0.000 1.091 69 I CA 1.607 62.935 61.300 0.046 0.000 1.368 69 I CB -0.326 37.661 38.000 -0.022 0.000 1.058 69 I HN 0.064 nan 8.210 nan 0.000 0.410 70 D N 0.638 121.016 120.400 -0.036 0.000 2.178 70 D HA -0.148 4.493 4.640 0.001 0.000 0.202 70 D C 1.616 177.847 176.300 -0.114 0.000 0.974 70 D CA 1.118 55.100 54.000 -0.030 0.000 0.841 70 D CB -0.309 40.485 40.800 -0.010 0.000 0.953 70 D HN 0.273 nan 8.370 nan 0.000 0.478 71 D N -0.809 119.459 120.400 -0.220 0.000 2.347 71 D HA 0.009 4.649 4.640 0.001 0.000 0.213 71 D C -0.101 175.816 176.300 -0.637 0.000 0.985 71 D CA 0.567 54.296 54.000 -0.452 0.000 0.879 71 D CB 0.150 40.552 40.800 -0.664 0.000 0.919 71 D HN 0.370 nan 8.370 nan 0.000 0.526 72 H N -0.742 118.205 119.070 -0.205 0.000 2.689 72 H HA 0.358 4.915 4.556 0.001 0.000 0.346 72 H C 0.385 175.430 175.328 -0.472 0.000 1.037 72 H CA -0.628 55.135 56.048 -0.475 0.000 1.234 72 H CB 1.247 30.449 29.762 -0.933 0.000 1.572 72 H HN -0.269 nan 8.280 nan 0.000 0.524 73 N N 1.615 120.165 118.700 -0.250 0.000 2.299 73 N HA -0.040 4.700 4.740 0.001 0.000 0.187 73 N C -0.236 175.096 175.510 -0.297 0.000 1.099 73 N CA 0.065 53.044 53.050 -0.119 0.000 0.867 73 N CB 0.314 38.860 38.487 0.098 0.000 0.974 73 N HN 0.504 nan 8.380 nan 0.000 0.477 74 Y N 0.699 120.829 120.300 -0.283 0.000 2.335 74 Y HA 0.459 5.009 4.550 0.001 0.000 0.348 74 Y C -2.392 173.240 175.900 -0.447 0.000 1.280 74 Y CA -3.297 54.373 58.100 -0.717 0.000 1.504 74 Y CB -1.431 36.843 38.460 -0.311 0.000 1.366 74 Y HN -0.159 nan 8.280 nan 0.000 0.621 75 P HA 0.261 nan 4.420 nan 0.000 0.271 75 P C -0.879 176.709 177.300 0.480 0.000 1.216 75 P CA 0.278 63.481 63.100 0.172 0.000 0.776 75 P CB 0.550 32.319 31.700 0.115 0.000 0.881 76 I N 2.787 123.629 120.570 0.454 0.000 2.498 76 I HA 0.364 4.535 4.170 0.001 0.000 0.290 76 I C -0.710 175.476 176.117 0.116 0.000 1.032 76 I CA -0.946 60.554 61.300 0.333 0.000 1.073 76 I CB 1.927 40.058 38.000 0.218 0.000 1.251 76 I HN 0.123 nan 8.210 nan 0.000 0.426 77 L N 5.834 126.891 121.223 -0.276 0.000 2.325 77 L HA 0.815 5.155 4.340 0.001 0.000 0.281 77 L C -0.124 176.573 176.870 -0.289 0.000 1.004 77 L CA 0.052 54.572 54.840 -0.532 0.000 0.823 77 L CB 1.556 42.854 42.059 -1.269 0.000 1.236 77 L HN 0.616 nan 8.230 nan 0.000 0.415 78 G N 6.044 114.707 108.800 -0.229 0.000 2.416 78 G HA2 0.626 4.587 3.960 0.001 0.000 0.324 78 G HA3 0.626 4.587 3.960 0.001 0.000 0.324 78 G C -0.976 173.781 174.900 -0.239 0.000 1.194 78 G CA -0.439 44.571 45.100 -0.150 0.000 0.922 78 G HN 0.588 nan 8.290 nan 0.000 0.467 79 I N 2.193 122.645 120.570 -0.196 0.000 2.378 79 I HA 0.242 4.413 4.170 0.001 0.000 0.291 79 I C 1.141 177.108 176.117 -0.249 0.000 0.992 79 I CA -0.435 60.707 61.300 -0.264 0.000 1.154 79 I CB 1.327 39.219 38.000 -0.180 0.000 1.315 79 I HN 0.837 nan 8.210 nan 0.000 0.448 80 C N 4.272 123.375 119.300 -0.328 0.000 5.479 80 C HA -0.319 4.142 4.460 0.001 0.000 0.305 80 C C 2.350 177.228 174.990 -0.187 0.000 2.266 80 C CA 1.526 60.381 59.018 -0.271 0.000 2.053 80 C CB -1.462 26.074 27.740 -0.341 0.000 3.233 80 C HN 0.726 nan 8.230 nan 0.000 0.475 81 V N 2.176 121.989 119.914 -0.167 0.000 2.392 81 V HA 0.001 4.121 4.120 0.001 0.000 0.249 81 V C 2.466 178.298 176.094 -0.437 0.000 1.059 81 V CA 3.483 65.590 62.300 -0.321 0.000 1.051 81 V CB -1.079 30.552 31.823 -0.320 0.000 0.658 81 V HN 1.095 nan 8.190 nan 0.000 0.455 82 G N -1.061 107.615 108.800 -0.207 0.000 2.422 82 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 82 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 82 G C 1.773 176.673 174.900 0.000 0.000 1.146 82 G CA 0.983 46.061 45.100 -0.037 0.000 0.769 82 G HN 0.691 nan 8.290 nan 0.000 0.547 83 A N 0.600 123.372 122.820 -0.079 0.000 1.883 83 A HA -0.134 4.186 4.320 0.001 0.000 0.217 83 A C 2.348 179.998 177.584 0.111 0.000 1.186 83 A CA 2.014 54.031 52.037 -0.033 0.000 0.624 83 A CB -0.463 18.482 19.000 -0.093 0.000 0.822 83 A HN 0.469 nan 8.150 nan 0.000 0.444 84 Q N -1.683 118.121 119.800 0.007 0.000 2.119 84 Q HA -0.105 4.236 4.340 0.001 0.000 0.201 84 Q C 1.843 177.938 176.000 0.158 0.000 0.972 84 Q CA 1.264 57.082 55.803 0.026 0.000 0.847 84 Q CB -0.264 28.424 28.738 -0.084 0.000 0.903 84 Q HN 0.661 nan 8.270 nan 0.000 0.433 85 F N 0.717 120.716 119.950 0.082 0.000 2.146 85 F HA -0.139 4.389 4.527 0.001 0.000 0.298 85 F C 2.056 177.949 175.800 0.156 0.000 1.096 85 F CA 0.527 58.580 58.000 0.089 0.000 1.275 85 F CB -0.603 38.430 39.000 0.056 0.000 1.008 85 F HN 0.033 nan 8.300 nan 0.000 0.480 86 I N -0.238 120.562 120.570 0.384 0.000 2.163 86 I HA -0.341 3.830 4.170 0.001 0.000 0.243 86 I C 2.630 179.027 176.117 0.466 0.000 1.085 86 I CA 1.379 62.942 61.300 0.438 0.000 1.347 86 I CB -0.798 37.404 38.000 0.337 0.000 1.044 86 I HN 0.068 nan 8.210 nan 0.000 0.408 87 A N 0.858 123.848 122.820 0.283 0.000 1.858 87 A HA -0.188 4.133 4.320 0.001 0.000 0.216 87 A C 2.317 179.984 177.584 0.139 0.000 1.190 87 A CA 1.510 53.583 52.037 0.059 0.000 0.617 87 A CB -1.010 17.936 19.000 -0.090 0.000 0.827 87 A HN 0.375 nan 8.150 nan 0.000 0.443 88 L N -1.494 119.833 121.223 0.173 0.000 2.042 88 L HA -0.258 4.082 4.340 0.001 0.000 0.210 88 L C 2.671 179.646 176.870 0.174 0.000 1.076 88 L CA 1.921 56.856 54.840 0.159 0.000 0.749 88 L CB -0.603 41.567 42.059 0.185 0.000 0.893 88 L HN 0.663 nan 8.230 nan 0.000 0.432 89 H N -0.599 118.545 119.070 0.124 0.000 2.421 89 H HA -0.154 4.403 4.556 0.001 0.000 0.298 89 H C 1.387 176.643 175.328 -0.119 0.000 1.087 89 H CA 1.538 57.574 56.048 -0.020 0.000 1.330 89 H CB 0.033 29.762 29.762 -0.054 0.000 1.388 89 H HN 0.238 nan 8.280 nan 0.000 0.526 90 F N -0.966 119.048 119.950 0.106 0.000 2.660 90 F HA 0.283 4.811 4.527 0.001 0.000 0.302 90 F C 1.697 177.546 175.800 0.082 0.000 1.103 90 F CA 0.514 58.589 58.000 0.125 0.000 1.340 90 F CB 0.753 40.033 39.000 0.467 0.000 1.048 90 F HN 0.345 nan 8.300 nan 0.000 0.551 91 G N 0.193 109.074 108.800 0.135 0.000 2.144 91 G HA2 -0.114 3.847 3.960 0.001 0.000 0.218 91 G HA3 -0.114 3.847 3.960 0.001 0.000 0.218 91 G C 0.447 175.378 174.900 0.052 0.000 0.988 91 G CA -0.210 44.933 45.100 0.072 0.000 0.659 91 G HN 0.606 nan 8.290 nan 0.000 0.522 92 A N -0.180 122.662 122.820 0.036 0.000 2.310 92 A HA 0.803 5.124 4.320 0.001 0.000 0.260 92 A C 0.843 178.418 177.584 -0.015 0.000 1.112 92 A CA 0.919 52.935 52.037 -0.036 0.000 0.804 92 A CB 0.475 19.391 19.000 -0.139 0.000 1.081 92 A HN 1.212 nan 8.150 nan 0.000 0.499 93 S N -1.342 114.339 115.700 -0.032 0.000 2.578 93 S HA 0.589 5.059 4.470 0.001 0.000 0.301 93 S C -0.781 173.810 174.600 -0.015 0.000 1.091 93 S CA -0.588 57.605 58.200 -0.012 0.000 1.032 93 S CB 1.669 64.862 63.200 -0.012 0.000 1.064 93 S HN 0.587 nan 8.310 nan 0.000 0.508 94 V N 2.785 122.704 119.914 0.007 0.000 2.444 94 V HA 0.627 4.748 4.120 0.001 0.000 0.294 94 V C -0.166 175.938 176.094 0.017 0.000 1.022 94 V CA -0.603 61.704 62.300 0.012 0.000 0.850 94 V CB 1.212 33.051 31.823 0.028 0.000 0.992 94 V HN 0.797 nan 8.190 nan 0.000 0.426 95 V N 1.790 121.712 119.914 0.013 0.000 3.074 95 V HA 0.642 4.763 4.120 0.001 0.000 0.314 95 V C -0.150 175.955 176.094 0.019 0.000 1.117 95 V CA -1.316 60.991 62.300 0.012 0.000 1.014 95 V CB 1.920 33.743 31.823 0.000 0.000 1.057 95 V HN 0.743 nan 8.190 nan 0.000 0.438 96 K N 1.766 122.173 120.400 0.011 0.000 2.447 96 K HA 0.475 4.795 4.320 0.001 0.000 0.281 96 K C 0.341 176.940 176.600 -0.001 0.000 1.031 96 K CA 0.366 56.658 56.287 0.008 0.000 1.019 96 K CB 0.710 33.208 32.500 -0.004 0.000 0.918 96 K HN 1.169 nan 8.250 nan 0.000 0.476 97 A N 4.535 127.361 122.820 0.012 0.000 2.462 97 A HA 0.050 4.370 4.320 0.001 0.000 0.243 97 A C 0.974 178.515 177.584 -0.073 0.000 1.076 97 A CA -0.017 52.020 52.037 0.001 0.000 0.773 97 A CB 0.486 19.513 19.000 0.044 0.000 1.010 97 A HN 0.970 nan 8.150 nan 0.000 0.493 98 K N 0.030 120.343 120.400 -0.145 0.000 2.057 98 K HA -0.118 4.202 4.320 0.001 0.000 0.207 98 K C -0.311 175.998 176.600 -0.486 0.000 1.049 98 K CA 1.519 57.593 56.287 -0.356 0.000 0.931 98 K CB -0.146 32.052 32.500 -0.504 0.000 0.714 98 K HN 0.873 nan 8.250 nan 0.000 0.440 99 H N 0.028 119.092 119.070 -0.009 0.000 2.675 99 H HA 0.252 4.809 4.556 0.001 0.000 0.258 99 H C -2.572 172.720 175.328 -0.059 0.000 1.271 99 H CA -2.154 53.878 56.048 -0.027 0.000 1.462 99 H CB 1.011 30.762 29.762 -0.018 0.000 1.467 99 H HN 0.018 nan 8.280 nan 0.000 0.501 100 P HA -0.043 nan 4.420 nan 0.000 0.266 100 P C -0.258 176.951 177.300 -0.152 0.000 1.193 100 P CA 0.291 63.318 63.100 -0.122 0.000 0.770 100 P CB 1.000 32.652 31.700 -0.080 0.000 0.836 101 E N 1.380 121.363 120.200 -0.363 0.000 2.199 101 E HA 0.556 4.907 4.350 0.001 0.000 0.269 101 E C -1.275 175.239 176.600 -0.143 0.000 0.899 101 E CA -0.495 55.758 56.400 -0.245 0.000 0.772 101 E CB 1.552 31.113 29.700 -0.230 0.000 1.155 101 E HN 0.297 nan 8.360 nan 0.000 0.408 102 F N 1.723 121.509 119.950 -0.274 0.000 2.573 102 F HA 0.550 5.078 4.527 0.001 0.000 0.316 102 F C 0.156 175.650 175.800 -0.509 0.000 1.148 102 F CA 0.410 58.197 58.000 -0.354 0.000 0.940 102 F CB 1.446 40.304 39.000 -0.237 0.000 1.214 102 F HN 0.671 nan 8.300 nan 0.000 0.448 103 G N 4.638 112.288 108.800 -1.916 0.000 2.548 103 G HA2 -0.121 3.839 3.960 0.001 0.000 0.208 103 G HA3 -0.121 3.839 3.960 0.001 0.000 0.208 103 G C -1.176 173.085 174.900 -1.065 0.000 1.308 103 G CA -0.884 43.009 45.100 -2.012 0.000 0.924 103 G HN 0.758 nan 8.290 nan 0.000 0.540 104 K N 0.784 120.869 120.400 -0.525 0.000 2.368 104 K HA 0.504 4.824 4.320 0.001 0.000 0.282 104 K C -0.406 176.096 176.600 -0.162 0.000 1.035 104 K CA 0.608 56.796 56.287 -0.165 0.000 0.973 104 K CB 0.654 33.143 32.500 -0.017 0.000 0.957 104 K HN 0.534 nan 8.250 nan 0.000 0.474 105 T N 3.047 117.534 114.554 -0.112 0.000 2.971 105 T HA 0.193 4.544 4.350 0.001 0.000 0.304 105 T C -0.689 173.963 174.700 -0.079 0.000 1.038 105 T CA -0.865 61.176 62.100 -0.098 0.000 1.007 105 T CB 1.528 70.338 68.868 -0.097 0.000 1.055 105 T HN 0.328 nan 8.240 nan 0.000 0.451 106 K N 1.965 122.326 120.400 -0.065 0.000 2.322 106 K HA 0.523 4.844 4.320 0.001 0.000 0.283 106 K C -0.774 175.781 176.600 -0.075 0.000 1.042 106 K CA -0.352 55.898 56.287 -0.062 0.000 0.958 106 K CB 0.706 33.178 32.500 -0.046 0.000 0.984 106 K HN 0.268 nan 8.250 nan 0.000 0.473 107 V N 2.697 122.551 119.914 -0.101 0.000 2.487 107 V HA 0.149 4.270 4.120 0.001 0.000 0.298 107 V C -0.433 175.606 176.094 -0.092 0.000 1.028 107 V CA -0.799 61.438 62.300 -0.106 0.000 0.860 107 V CB 2.010 33.717 31.823 -0.193 0.000 0.991 107 V HN 0.751 nan 8.190 nan 0.000 0.427 108 S N 3.678 119.333 115.700 -0.075 0.000 2.499 108 S HA 0.512 4.982 4.470 0.001 0.000 0.275 108 S C 0.066 174.603 174.600 -0.104 0.000 1.257 108 S CA -0.358 57.794 58.200 -0.081 0.000 1.050 108 S CB 1.264 64.423 63.200 -0.069 0.000 0.937 108 S HN 0.469 nan 8.310 nan 0.000 0.490 112 S N 2.580 118.388 115.700 0.180 0.000 4.175 112 S HA 0.099 4.570 4.470 0.001 0.000 0.193 112 S C 0.278 174.976 174.600 0.164 0.000 1.373 112 S CA 0.137 58.436 58.200 0.166 0.000 0.908 112 S CB -0.294 62.953 63.200 0.078 0.000 1.547 112 S HN 0.480 nan 8.310 nan 0.000 0.440 113 E N 1.126 121.449 120.200 0.205 0.000 2.369 113 E HA 0.430 4.780 4.350 0.001 0.000 0.270 113 E C 0.576 177.155 176.600 -0.036 0.000 0.909 113 E CA -0.696 55.740 56.400 0.060 0.000 0.775 113 E CB 1.344 31.047 29.700 0.005 0.000 1.270 113 E HN 0.463 nan 8.360 nan 0.000 0.445 114 N N 0.718 119.334 118.700 -0.139 0.000 1.414 114 N HA -0.436 4.304 4.740 0.001 0.000 0.142 114 N C 1.186 176.518 175.510 -0.297 0.000 0.587 114 N CA 2.266 55.167 53.050 -0.247 0.000 1.068 114 N CB -1.222 37.066 38.487 -0.333 0.000 1.317 114 N HN 0.539 nan 8.380 nan 0.000 0.463 115 I N -3.942 116.324 120.570 -0.506 0.000 2.756 115 I HA 0.087 4.257 4.170 0.001 0.000 0.262 115 I C 0.951 176.774 176.117 -0.490 0.000 1.225 115 I CA 1.267 62.222 61.300 -0.574 0.000 1.472 115 I CB -0.515 37.013 38.000 -0.787 0.000 1.094 115 I HN 0.323 nan 8.210 nan 0.000 0.454 116 F N 2.404 122.338 119.950 -0.026 0.000 2.641 116 F HA 0.457 4.985 4.527 0.001 0.000 0.302 116 F C 1.704 177.506 175.800 0.004 0.000 1.098 116 F CA -0.563 57.454 58.000 0.029 0.000 1.318 116 F CB -0.487 38.571 39.000 0.096 0.000 1.035 116 F HN -0.011 nan 8.300 nan 0.000 0.551 117 G N -0.084 108.765 108.800 0.083 0.000 2.340 117 G HA2 0.354 4.314 3.960 0.001 0.000 0.245 117 G HA3 0.354 4.314 3.960 0.001 0.000 0.245 117 G C 1.146 176.078 174.900 0.054 0.000 1.294 117 G CA 0.240 45.372 45.100 0.053 0.000 0.896 117 G HN 0.661 nan 8.290 nan 0.000 0.522 118 G N 0.652 109.478 108.800 0.044 0.000 2.189 118 G HA2 -0.240 3.721 3.960 0.001 0.000 0.267 118 G HA3 -0.240 3.721 3.960 0.001 0.000 0.267 118 G C 0.395 175.283 174.900 -0.020 0.000 0.975 118 G CA 0.508 45.629 45.100 0.034 0.000 0.644 118 G HN 0.739 nan 8.290 nan 0.000 0.537 119 L N 2.445 123.633 121.223 -0.057 0.000 2.397 119 L HA 0.481 4.821 4.340 0.001 0.000 0.271 119 L C -0.813 175.908 176.870 -0.249 0.000 1.148 119 L CA -1.722 52.951 54.840 -0.278 0.000 0.825 119 L CB 0.327 42.302 42.059 -0.141 0.000 1.117 119 L HN 0.028 nan 8.230 nan 0.000 0.456 120 P HA 0.132 nan 4.420 nan 0.000 0.275 120 P C 0.281 177.491 177.300 -0.149 0.000 1.266 120 P CA -0.405 62.576 63.100 -0.199 0.000 0.793 120 P CB 0.437 32.034 31.700 -0.172 0.000 1.074 121 S N -2.036 113.607 115.700 -0.094 0.000 2.481 121 S HA -0.061 4.410 4.470 0.001 0.000 0.231 121 S C 0.550 175.101 174.600 -0.082 0.000 0.996 121 S CA 0.495 58.646 58.200 -0.082 0.000 0.942 121 S CB -0.410 62.752 63.200 -0.062 0.000 0.768 121 S HN 0.673 nan 8.310 nan 0.000 0.520 122 E N 0.350 120.503 120.200 -0.079 0.000 2.290 122 E HA 0.623 4.974 4.350 0.001 0.000 0.274 122 E C -1.104 175.461 176.600 -0.057 0.000 0.889 122 E CA -0.897 55.463 56.400 -0.066 0.000 0.760 122 E CB 1.671 31.345 29.700 -0.044 0.000 1.206 122 E HN 0.497 nan 8.360 nan 0.000 0.419 123 I N -0.314 120.220 120.570 -0.060 0.000 2.969 123 I HA 0.602 4.772 4.170 0.001 0.000 0.307 123 I C -0.820 175.277 176.117 -0.034 0.000 1.149 123 I CA -0.811 60.481 61.300 -0.014 0.000 1.008 123 I CB 2.510 40.504 38.000 -0.011 0.000 1.232 123 I HN 0.255 nan 8.210 nan 0.000 0.435 124 T N 4.312 118.876 114.554 0.017 0.000 2.744 124 T HA 0.541 4.892 4.350 0.001 0.000 0.291 124 T C -0.031 174.666 174.700 -0.005 0.000 0.957 124 T CA -0.450 61.651 62.100 0.001 0.000 1.002 124 T CB 1.162 70.057 68.868 0.045 0.000 0.919 124 T HN 0.608 nan 8.240 nan 0.000 0.468 125 V N 0.981 120.849 119.914 -0.076 0.000 3.046 125 V HA 0.692 4.813 4.120 0.001 0.000 0.316 125 V C -0.827 175.344 176.094 0.129 0.000 1.104 125 V CA -1.395 60.866 62.300 -0.064 0.000 1.006 125 V CB 2.124 33.613 31.823 -0.557 0.000 1.058 125 V HN 0.925 nan 8.190 nan 0.000 0.440 126 W N 2.405 123.769 121.300 0.107 0.000 2.331 126 W HA 0.519 5.179 4.660 0.000 0.000 0.306 126 W C -0.687 175.973 176.519 0.235 0.000 1.162 126 W CA -0.151 57.258 57.345 0.106 0.000 1.232 126 W CB 1.490 31.031 29.460 0.135 0.000 1.235 126 W HN 0.748 nan 8.180 nan 0.000 0.479 127 E N 4.070 124.026 120.200 -0.408 0.000 2.207 127 E HA 0.185 4.536 4.350 0.001 0.000 0.270 127 E C -0.881 175.590 176.600 -0.215 0.000 0.927 127 E CA -0.755 55.601 56.400 -0.075 0.000 0.799 127 E CB 2.117 31.802 29.700 -0.025 0.000 1.172 127 E HN 0.350 nan 8.360 nan 0.000 0.404 128 N N 1.800 120.660 118.700 0.267 0.000 2.839 128 N HA 0.075 4.815 4.740 0.001 0.000 0.230 128 N C -2.109 173.617 175.510 0.359 0.000 1.388 128 N CA -0.330 52.919 53.050 0.332 0.000 0.747 128 N CB 0.012 38.761 38.487 0.437 0.000 1.411 128 N HN 0.632 nan 8.380 nan 0.000 0.556 129 H N -0.738 118.425 119.070 0.156 0.000 2.974 129 H HA 0.567 5.123 4.556 0.001 0.000 0.366 129 H C -0.528 174.844 175.328 0.073 0.000 1.155 129 H CA -0.818 55.294 56.048 0.108 0.000 1.186 129 H CB 0.916 30.730 29.762 0.088 0.000 1.799 129 H HN -0.053 nan 8.280 nan 0.000 0.541 130 N N 1.151 119.897 118.700 0.077 0.000 2.282 130 N HA 0.045 4.786 4.740 0.001 0.000 0.185 130 N C -0.672 174.883 175.510 0.075 0.000 1.099 130 N CA 0.238 53.301 53.050 0.023 0.000 0.878 130 N CB 0.524 39.022 38.487 0.018 0.000 0.993 130 N HN 0.628 nan 8.380 nan 0.000 0.481 131 D N 0.556 121.051 120.400 0.157 0.000 2.340 131 D HA 0.290 4.931 4.640 0.001 0.000 0.243 131 D C 0.099 176.522 176.300 0.206 0.000 0.988 131 D CA -0.273 53.806 54.000 0.131 0.000 0.959 131 D CB 2.093 42.939 40.800 0.075 0.000 1.226 131 D HN 0.200 nan 8.370 nan 0.000 0.509 132 E N -0.461 119.804 120.200 0.108 0.000 2.413 132 E HA 0.541 4.892 4.350 0.001 0.000 0.277 132 E C -1.243 175.360 176.600 0.004 0.000 0.958 132 E CA -0.810 55.633 56.400 0.073 0.000 0.779 132 E CB 1.378 31.149 29.700 0.118 0.000 1.278 132 E HN 0.237 nan 8.360 nan 0.000 0.456 133 I N 3.085 123.632 120.570 -0.039 0.000 2.342 133 I HA 0.338 4.509 4.170 0.001 0.000 0.291 133 I C 0.147 176.205 176.117 -0.098 0.000 1.010 133 I CA -0.566 60.681 61.300 -0.088 0.000 1.308 133 I CB 0.670 38.572 38.000 -0.162 0.000 1.400 133 I HN 0.491 nan 8.210 nan 0.000 0.488 134 I N 2.946 123.464 120.570 -0.088 0.000 3.067 134 I HA 0.592 4.763 4.170 0.001 0.000 0.312 134 I C -0.307 175.751 176.117 -0.099 0.000 1.073 134 I CA -0.968 60.283 61.300 -0.083 0.000 1.016 134 I CB 1.732 39.704 38.000 -0.046 0.000 1.227 134 I HN 0.509 nan 8.210 nan 0.000 0.456 135 N N 1.467 120.117 118.700 -0.084 0.000 2.714 135 N HA -0.178 4.562 4.740 0.001 0.000 0.253 135 N C -0.758 174.692 175.510 -0.100 0.000 1.024 135 N CA 0.462 53.468 53.050 -0.072 0.000 0.726 135 N CB -1.446 37.015 38.487 -0.044 0.000 0.908 135 N HN 0.603 nan 8.380 nan 0.000 0.542 136 L N 1.077 122.203 121.223 -0.162 0.000 2.455 136 L HA 0.231 4.572 4.340 0.001 0.000 0.272 136 L C -1.374 175.446 176.870 -0.084 0.000 1.174 136 L CA -0.788 53.910 54.840 -0.236 0.000 0.869 136 L CB 0.091 41.919 42.059 -0.384 0.000 1.130 136 L HN 0.141 nan 8.230 nan 0.000 0.474 137 P HA 0.134 nan 4.420 nan 0.000 0.272 137 P C -0.135 177.208 177.300 0.073 0.000 1.240 137 P CA -0.304 62.847 63.100 0.085 0.000 0.791 137 P CB 0.514 32.324 31.700 0.184 0.000 0.978 138 D N -0.323 120.082 120.400 0.009 0.000 2.351 138 D HA -0.120 4.520 4.640 0.001 0.000 0.216 138 D C 0.833 177.057 176.300 -0.127 0.000 0.968 138 D CA 1.011 54.984 54.000 -0.046 0.000 0.899 138 D CB -0.298 40.475 40.800 -0.044 0.000 0.907 138 D HN 0.430 nan 8.370 nan 0.000 0.514 139 D N -0.436 119.847 120.400 -0.195 0.000 2.348 139 D HA -0.067 4.574 4.640 0.001 0.000 0.216 139 D C 0.228 176.010 176.300 -0.863 0.000 0.970 139 D CA 0.493 54.156 54.000 -0.562 0.000 0.889 139 D CB 0.203 40.595 40.800 -0.679 0.000 0.912 139 D HN 0.210 nan 8.370 nan 0.000 0.524 140 F N 0.428 120.176 119.950 -0.337 0.000 2.458 140 F HA 0.253 4.781 4.527 0.001 0.000 0.330 140 F C 0.781 176.409 175.800 -0.286 0.000 1.082 140 F CA -0.621 57.211 58.000 -0.279 0.000 0.995 140 F CB 1.804 40.702 39.000 -0.170 0.000 1.170 140 F HN -0.463 nan 8.300 nan 0.000 0.478 141 T N 4.024 118.427 114.554 -0.252 0.000 2.767 141 T HA 0.338 4.688 4.350 0.001 0.000 0.284 141 T C -0.755 173.777 174.700 -0.280 0.000 0.973 141 T CA -0.438 61.415 62.100 -0.411 0.000 0.996 141 T CB 0.917 69.302 68.868 -0.804 0.000 0.927 141 T HN 0.325 nan 8.240 nan 0.000 0.456 142 L N 3.932 125.094 121.223 -0.101 0.000 2.369 142 L HA 0.521 4.862 4.340 0.001 0.000 0.279 142 L C 0.902 177.814 176.870 0.070 0.000 1.108 142 L CA 0.274 55.115 54.840 0.002 0.000 0.852 142 L CB 0.133 42.189 42.059 -0.006 0.000 1.169 142 L HN 0.786 nan 8.230 nan 0.000 0.452 143 A N 4.431 127.280 122.820 0.048 0.000 2.167 143 A HA 0.801 5.122 4.320 0.001 0.000 0.208 143 A C 0.651 178.101 177.584 -0.224 0.000 1.198 143 A CA 0.619 52.660 52.037 0.006 0.000 0.863 143 A CB 0.026 18.992 19.000 -0.056 0.000 0.904 143 A HN 0.897 nan 8.150 nan 0.000 0.484 144 A N -1.174 121.530 122.820 -0.193 0.000 2.574 144 A HA 0.724 5.045 4.320 0.001 0.000 0.297 144 A C -0.664 176.900 177.584 -0.033 0.000 1.062 144 A CA -0.195 51.744 52.037 -0.162 0.000 0.686 144 A CB 1.085 19.942 19.000 -0.238 0.000 1.285 144 A HN 0.328 nan 8.150 nan 0.000 0.403 145 S N -0.336 115.348 115.700 -0.028 0.000 2.579 145 S HA 0.860 5.331 4.470 0.001 0.000 0.272 145 S C -0.291 174.307 174.600 -0.003 0.000 1.141 145 S CA 0.009 58.211 58.200 0.002 0.000 0.843 145 S CB 1.874 65.066 63.200 -0.013 0.000 1.122 145 S HN 1.778 nan 8.310 nan 0.000 0.468 146 S N 0.406 116.116 115.700 0.017 0.000 2.677 146 S HA 0.805 5.276 4.470 0.001 0.000 0.304 146 S C 0.989 175.588 174.600 -0.001 0.000 1.108 146 S CA -0.187 58.013 58.200 0.001 0.000 0.944 146 S CB 1.243 64.450 63.200 0.012 0.000 1.127 146 S HN 0.942 nan 8.310 nan 0.000 0.511 147 A N 0.803 123.609 122.820 -0.023 0.000 2.019 147 A HA 0.041 4.361 4.320 0.001 0.000 0.219 147 A C 1.995 179.557 177.584 -0.036 0.000 1.164 147 A CA 1.989 54.005 52.037 -0.035 0.000 0.644 147 A CB -1.477 17.488 19.000 -0.059 0.000 0.805 147 A HN 1.195 nan 8.150 nan 0.000 0.449 148 T N -5.579 108.960 114.554 -0.025 0.000 3.022 148 T HA 0.292 4.642 4.350 0.001 0.000 0.250 148 T C 0.281 175.060 174.700 0.131 0.000 1.060 148 T CA 0.350 62.452 62.100 0.002 0.000 1.013 148 T CB -0.457 68.375 68.868 -0.059 0.000 0.982 148 T HN 0.637 nan 8.240 nan 0.000 0.508 149 C N 1.473 120.838 119.300 0.107 0.000 2.833 149 C HA 0.454 4.914 4.460 0.001 0.000 0.383 149 C C 1.327 176.368 174.990 0.085 0.000 1.058 149 C CA -0.643 58.455 59.018 0.133 0.000 1.259 149 C CB 0.897 28.769 27.740 0.220 0.000 1.726 149 C HN 0.552 nan 8.230 nan 0.000 0.484 150 Q N 2.794 122.628 119.800 0.056 0.000 2.084 150 Q HA -0.032 4.309 4.340 0.001 0.000 0.202 150 Q C 0.501 176.514 176.000 0.021 0.000 0.978 150 Q CA 1.632 57.451 55.803 0.026 0.000 0.844 150 Q CB 0.272 29.013 28.738 0.005 0.000 0.898 150 Q HN 0.743 nan 8.270 nan 0.000 0.426 151 V N 2.629 122.552 119.914 0.015 0.000 2.299 151 V HA 0.058 4.179 4.120 0.001 0.000 0.255 151 V C 0.461 176.609 176.094 0.091 0.000 1.100 151 V CA -0.107 62.200 62.300 0.013 0.000 0.938 151 V CB 0.999 32.760 31.823 -0.105 0.000 1.139 151 V HN 0.336 nan 8.190 nan 0.000 0.490 152 Q N 2.677 122.561 119.800 0.140 0.000 2.394 152 Q HA 0.277 4.618 4.340 0.001 0.000 0.218 152 Q C 0.984 177.158 176.000 0.291 0.000 0.907 152 Q CA 0.676 56.616 55.803 0.228 0.000 0.919 152 Q CB 1.601 30.484 28.738 0.242 0.000 1.051 152 Q HN 0.780 nan 8.270 nan 0.000 0.538 153 G N 0.960 109.916 108.800 0.260 0.000 2.753 153 G HA2 0.529 4.489 3.960 0.001 0.000 0.295 153 G HA3 0.529 4.489 3.960 0.001 0.000 0.295 153 G C -1.272 173.855 174.900 0.379 0.000 1.437 153 G CA -0.570 44.718 45.100 0.314 0.000 1.094 153 G HN 0.063 nan 8.290 nan 0.000 0.540 154 F N 0.203 120.341 119.950 0.312 0.000 2.711 154 F HA 0.876 5.403 4.527 0.001 0.000 0.313 154 F C -1.493 174.571 175.800 0.439 0.000 1.141 154 F CA -2.201 55.930 58.000 0.218 0.000 0.941 154 F CB 1.378 40.385 39.000 0.013 0.000 1.349 154 F HN 0.754 nan 8.300 nan 0.000 0.464 155 Y N -1.370 119.242 120.300 0.520 0.000 2.571 155 Y HA 0.507 5.057 4.550 0.001 0.000 0.341 155 Y C -1.074 175.026 175.900 0.333 0.000 1.076 155 Y CA -1.408 56.907 58.100 0.358 0.000 1.029 155 Y CB 0.789 39.478 38.460 0.382 0.000 1.308 155 Y HN 0.995 nan 8.280 nan 0.000 0.461 156 H N 3.192 122.323 119.070 0.102 0.000 2.732 156 H HA 0.240 4.796 4.556 0.001 0.000 0.351 156 H C 0.164 175.432 175.328 -0.099 0.000 1.090 156 H CA 0.496 56.286 56.048 -0.430 0.000 1.431 156 H CB 1.637 30.995 29.762 -0.674 0.000 1.447 156 H HN 0.948 nan 8.280 nan 0.000 0.582 157 K N 1.467 121.688 120.400 -0.298 0.000 2.217 157 K HA -0.061 4.260 4.320 0.001 0.000 0.202 157 K C 1.485 178.140 176.600 0.091 0.000 1.051 157 K CA 1.580 57.845 56.287 -0.037 0.000 0.952 157 K CB 0.431 32.830 32.500 -0.169 0.000 0.736 157 K HN 0.665 nan 8.250 nan 0.000 0.453 158 T N -2.826 111.856 114.554 0.214 0.000 2.958 158 T HA 0.222 4.572 4.350 0.001 0.000 0.256 158 T C 0.609 175.384 174.700 0.126 0.000 0.983 158 T CA -0.535 61.666 62.100 0.169 0.000 0.924 158 T CB 0.381 69.325 68.868 0.127 0.000 1.136 158 T HN -0.109 nan 8.240 nan 0.000 0.506 159 R N 2.182 122.723 120.500 0.070 0.000 2.664 159 R HA 0.495 4.835 4.340 0.001 0.000 0.286 159 R C -2.799 173.410 176.300 -0.150 0.000 0.967 159 R CA -2.440 53.578 56.100 -0.137 0.000 0.933 159 R CB 1.106 31.140 30.300 -0.443 0.000 1.146 159 R HN 0.041 nan 8.270 nan 0.000 0.468 160 P HA 0.126 nan 4.420 nan 0.000 0.237 160 P C -0.828 176.230 177.300 -0.404 0.000 1.788 160 P CA 0.405 63.425 63.100 -0.132 0.000 1.061 160 P CB -0.109 31.678 31.700 0.145 0.000 1.967 161 I N 3.258 123.372 120.570 -0.761 0.000 2.447 161 I HA 0.379 4.549 4.170 0.001 0.000 0.287 161 I C -0.487 175.237 176.117 -0.654 0.000 1.023 161 I CA -0.974 60.047 61.300 -0.465 0.000 1.083 161 I CB 1.443 39.347 38.000 -0.159 0.000 1.245 161 I HN 0.062 nan 8.210 nan 0.000 0.434 162 Y N 4.264 124.568 120.300 0.006 0.000 2.545 162 Y HA 0.860 5.410 4.550 0.001 0.000 0.348 162 Y C -0.013 175.672 175.900 -0.358 0.000 1.002 162 Y CA -1.099 56.926 58.100 -0.125 0.000 1.039 162 Y CB 2.227 40.589 38.460 -0.164 0.000 1.271 162 Y HN 0.567 nan 8.280 nan 0.000 0.467 163 A N 0.855 123.440 122.820 -0.392 0.000 2.540 163 A HA 0.734 5.055 4.320 0.001 0.000 0.297 163 A C -1.051 176.254 177.584 -0.464 0.000 1.056 163 A CA -0.671 50.992 52.037 -0.624 0.000 0.700 163 A CB 1.147 19.424 19.000 -1.204 0.000 1.280 163 A HN 0.801 nan 8.150 nan 0.000 0.398 164 T N -0.568 113.714 114.554 -0.454 0.000 2.841 164 T HA 0.460 4.811 4.350 0.001 0.000 0.285 164 T C 0.482 174.901 174.700 -0.469 0.000 0.991 164 T CA -0.445 61.326 62.100 -0.548 0.000 0.966 164 T CB 1.770 69.967 68.868 -1.118 0.000 0.962 164 T HN 0.557 nan 8.240 nan 0.000 0.438 165 Q N 1.820 121.468 119.800 -0.253 0.000 2.224 165 Q HA 0.111 4.452 4.340 0.001 0.000 0.203 165 Q C 0.307 176.197 176.000 -0.183 0.000 0.970 165 Q CA 1.100 56.779 55.803 -0.207 0.000 0.865 165 Q CB -0.514 28.127 28.738 -0.161 0.000 0.922 165 Q HN 0.826 nan 8.270 nan 0.000 0.445 166 F N -1.660 118.252 119.950 -0.064 0.000 2.321 166 F HA 0.482 5.010 4.527 0.002 0.000 0.318 166 F C 0.123 175.884 175.800 -0.064 0.000 1.129 166 F CA -1.044 56.967 58.000 0.017 0.000 1.074 166 F CB 0.326 39.403 39.000 0.129 0.000 1.432 166 F HN -0.136 nan 8.300 nan 0.000 0.502 167 H N 1.586 120.949 119.070 0.488 0.000 2.690 167 H HA 0.209 4.766 4.556 0.001 0.000 0.280 167 H C -1.932 173.653 175.328 0.428 0.000 1.138 167 H CA -1.552 54.713 56.048 0.361 0.000 1.241 167 H CB 1.026 31.035 29.762 0.411 0.000 1.394 167 H HN 0.400 nan 8.280 nan 0.000 0.489 168 P HA -0.140 nan 4.420 nan 0.000 0.226 168 P C 1.240 178.842 177.300 0.504 0.000 1.153 168 P CA 0.863 64.214 63.100 0.418 0.000 0.777 168 P CB 0.428 32.198 31.700 0.116 0.000 0.794 169 E N 0.199 120.714 120.200 0.526 0.000 2.481 169 E HA 0.013 4.364 4.350 0.001 0.000 0.195 169 E C 0.188 176.880 176.600 0.153 0.000 1.047 169 E CA 0.248 56.862 56.400 0.356 0.000 0.867 169 E CB -0.405 29.486 29.700 0.319 0.000 0.858 169 E HN 0.050 nan 8.360 nan 0.000 0.513 170 V N 2.660 122.680 119.914 0.177 0.000 2.481 170 V HA 0.012 4.132 4.120 0.001 0.000 0.286 170 V C 0.840 176.923 176.094 -0.018 0.000 1.042 170 V CA -0.376 61.929 62.300 0.009 0.000 0.928 170 V CB 1.607 33.395 31.823 -0.059 0.000 0.986 170 V HN 0.035 nan 8.190 nan 0.000 0.462 171 E N 2.017 122.104 120.200 -0.188 0.000 2.171 171 E HA -0.210 4.140 4.350 0.001 0.000 0.197 171 E C 1.691 178.155 176.600 -0.226 0.000 0.997 171 E CA 1.627 57.874 56.400 -0.254 0.000 0.810 171 E CB -0.231 29.214 29.700 -0.426 0.000 0.738 171 E HN 0.746 nan 8.360 nan 0.000 0.467 172 H N -0.134 118.898 119.070 -0.063 0.000 2.546 172 H HA 0.076 4.633 4.556 0.000 0.000 0.277 172 H C 0.140 175.543 175.328 0.124 0.000 1.004 172 H CA 0.936 57.003 56.048 0.032 0.000 1.231 172 H CB -0.095 29.713 29.762 0.077 0.000 1.382 172 H HN 0.015 nan 8.280 nan 0.000 0.580 173 T N 3.432 118.132 114.554 0.242 0.000 2.723 173 T HA 0.096 4.446 4.350 0.001 0.000 0.297 173 T C 0.567 175.370 174.700 0.172 0.000 0.925 173 T CA -0.357 61.889 62.100 0.243 0.000 1.030 173 T CB 0.944 70.023 68.868 0.351 0.000 0.905 173 T HN 0.253 nan 8.240 nan 0.000 0.502 174 Q N 2.127 122.020 119.800 0.154 0.000 2.330 174 Q HA 0.058 4.399 4.340 0.001 0.000 0.279 174 Q C -0.098 176.073 176.000 0.285 0.000 1.024 174 Q CA 0.187 56.073 55.803 0.139 0.000 0.900 174 Q CB 0.179 29.060 28.738 0.238 0.000 1.221 174 Q HN 0.818 nan 8.270 nan 0.000 0.396 175 Y N -0.286 120.067 120.300 0.088 0.000 4.798 175 Y HA -0.306 4.244 4.550 0.000 0.000 0.237 175 Y C 1.452 177.444 175.900 0.153 0.000 1.017 175 Y CA 0.569 58.733 58.100 0.107 0.000 2.010 175 Y CB -1.947 36.576 38.460 0.106 0.000 1.582 175 Y HN 0.925 nan 8.280 nan 0.000 0.621 176 G N -0.003 108.955 108.800 0.263 0.000 2.418 176 G HA2 -0.255 3.706 3.960 0.001 0.000 0.217 176 G HA3 -0.255 3.706 3.960 0.001 0.000 0.217 176 G C 1.603 176.713 174.900 0.351 0.000 1.158 176 G CA 1.142 46.431 45.100 0.314 0.000 0.771 176 G HN 0.504 nan 8.290 nan 0.000 0.545 177 R N 0.437 121.084 120.500 0.245 0.000 2.096 177 R HA -0.034 4.306 4.340 0.001 0.000 0.235 177 R C 2.246 178.679 176.300 0.222 0.000 1.127 177 R CA 1.535 57.772 56.100 0.229 0.000 0.968 177 R CB -0.284 30.064 30.300 0.080 0.000 0.861 177 R HN 0.385 nan 8.270 nan 0.000 0.440 178 D N 0.442 120.951 120.400 0.182 0.000 2.178 178 D HA -0.111 4.529 4.640 0.001 0.000 0.202 178 D C 1.672 178.048 176.300 0.127 0.000 0.974 178 D CA 0.898 54.996 54.000 0.164 0.000 0.841 178 D CB -0.001 40.937 40.800 0.230 0.000 0.953 178 D HN 0.182 nan 8.370 nan 0.000 0.478 179 I N -0.106 120.532 120.570 0.113 0.000 2.226 179 I HA -0.252 3.919 4.170 0.001 0.000 0.245 179 I C 1.571 177.621 176.117 -0.113 0.000 1.100 179 I CA 0.927 62.186 61.300 -0.068 0.000 1.374 179 I CB -0.139 37.776 38.000 -0.142 0.000 1.057 179 I HN -0.010 nan 8.210 nan 0.000 0.413 180 F N 0.843 120.812 119.950 0.031 0.000 2.146 180 F HA -0.125 4.403 4.527 0.001 0.000 0.298 180 F C 2.667 178.506 175.800 0.065 0.000 1.096 180 F CA 1.264 59.303 58.000 0.065 0.000 1.275 180 F CB -0.470 38.561 39.000 0.052 0.000 1.008 180 F HN -0.130 nan 8.300 nan 0.000 0.480 181 R N 0.169 120.797 120.500 0.214 0.000 2.091 181 R HA -0.173 4.168 4.340 0.001 0.000 0.238 181 R C 1.952 178.281 176.300 0.048 0.000 1.136 181 R CA 1.534 57.697 56.100 0.105 0.000 0.959 181 R CB -0.607 29.737 30.300 0.073 0.000 0.856 181 R HN 0.267 nan 8.270 nan 0.000 0.437 182 N N 0.539 119.252 118.700 0.023 0.000 2.069 182 N HA -0.191 4.549 4.740 0.001 0.000 0.191 182 N C 1.528 176.991 175.510 -0.077 0.000 1.031 182 N CA 1.175 54.195 53.050 -0.050 0.000 0.852 182 N CB -0.425 38.003 38.487 -0.099 0.000 1.018 182 N HN 0.113 nan 8.380 nan 0.000 0.423 183 F N 1.682 121.511 119.950 -0.201 0.000 2.134 183 F HA -0.002 4.525 4.527 0.001 0.000 0.299 183 F C 2.098 177.846 175.800 -0.087 0.000 1.097 183 F CA 0.821 58.694 58.000 -0.212 0.000 1.264 183 F CB -0.345 38.525 39.000 -0.218 0.000 1.001 183 F HN -0.070 nan 8.300 nan 0.000 0.479 184 I N -0.021 120.477 120.570 -0.120 0.000 2.179 184 I HA -0.241 3.930 4.170 0.001 0.000 0.242 184 I C 2.797 178.815 176.117 -0.165 0.000 1.088 184 I CA 1.475 62.680 61.300 -0.158 0.000 1.357 184 I CB -1.366 36.623 38.000 -0.018 0.000 1.051 184 I HN 0.259 nan 8.210 nan 0.000 0.409 185 G N 1.154 109.889 108.800 -0.108 0.000 2.440 185 G HA2 -0.241 3.720 3.960 0.001 0.000 0.218 185 G HA3 -0.241 3.720 3.960 0.001 0.000 0.218 185 G C 1.698 176.534 174.900 -0.107 0.000 1.154 185 G CA 0.867 45.915 45.100 -0.087 0.000 0.767 185 G HN 0.324 nan 8.290 nan 0.000 0.552 186 I N 0.417 120.886 120.570 -0.168 0.000 2.179 186 I HA -0.213 3.958 4.170 0.001 0.000 0.242 186 I C 2.832 178.877 176.117 -0.121 0.000 1.088 186 I CA 0.829 62.044 61.300 -0.142 0.000 1.357 186 I CB -0.274 37.600 38.000 -0.210 0.000 1.051 186 I HN 0.198 nan 8.210 nan 0.000 0.409 187 C N 0.574 119.699 119.300 -0.290 0.000 2.425 187 C HA -0.135 4.325 4.460 0.001 0.000 0.277 187 C C 3.157 178.117 174.990 -0.050 0.000 1.280 187 C CA 0.736 59.629 59.018 -0.207 0.000 1.744 187 C CB -1.424 26.090 27.740 -0.377 0.000 1.989 187 C HN 0.600 nan 8.230 nan 0.000 0.491 188 A N 0.505 123.286 122.820 -0.065 0.000 1.877 188 A HA -0.190 4.131 4.320 0.001 0.000 0.216 188 A C 2.357 179.950 177.584 0.015 0.000 1.186 188 A CA 2.322 54.349 52.037 -0.017 0.000 0.620 188 A CB -0.993 17.992 19.000 -0.026 0.000 0.822 188 A HN 0.578 nan 8.150 nan 0.000 0.443 189 S N -1.977 113.732 115.700 0.014 0.000 2.368 189 S HA -0.209 4.262 4.470 0.001 0.000 0.224 189 S C 1.941 176.576 174.600 0.058 0.000 1.029 189 S CA 1.541 59.758 58.200 0.028 0.000 0.988 189 S CB -0.639 62.572 63.200 0.018 0.000 0.838 189 S HN 0.604 nan 8.310 nan 0.000 0.462 190 Y N 2.413 122.706 120.300 -0.012 0.000 2.165 190 Y HA -0.108 4.442 4.550 0.001 0.000 0.286 190 Y C 2.671 178.580 175.900 0.015 0.000 1.155 190 Y CA 2.235 60.343 58.100 0.014 0.000 1.164 190 Y CB -0.423 38.056 38.460 0.032 0.000 0.978 190 Y HN 0.261 nan 8.280 nan 0.000 0.513 191 R N 0.463 121.053 120.500 0.151 0.000 2.091 191 R HA -0.203 4.137 4.340 0.001 0.000 0.238 191 R C 2.053 178.346 176.300 -0.012 0.000 1.136 191 R CA 2.132 58.277 56.100 0.076 0.000 0.959 191 R CB -0.293 30.050 30.300 0.072 0.000 0.856 191 R HN 0.491 nan 8.270 nan 0.000 0.437 192 E N 0.213 120.406 120.200 -0.012 0.000 2.077 192 E HA -0.187 4.164 4.350 0.001 0.000 0.193 192 E C 2.070 178.633 176.600 -0.061 0.000 0.989 192 E CA 1.552 57.937 56.400 -0.024 0.000 0.800 192 E CB -0.131 29.565 29.700 -0.007 0.000 0.746 192 E HN 0.430 nan 8.360 nan 0.000 0.452 193 I N 1.319 121.827 120.570 -0.104 0.000 2.286 193 I HA -0.279 3.892 4.170 0.001 0.000 0.248 193 I C 2.338 178.351 176.117 -0.173 0.000 1.115 193 I CA 0.843 62.058 61.300 -0.141 0.000 1.392 193 I CB -0.201 37.690 38.000 -0.182 0.000 1.065 193 I HN 0.070 nan 8.210 nan 0.000 0.418 194 Q N 0.921 120.585 119.800 -0.226 0.000 2.123 194 Q HA -0.110 4.230 4.340 0.001 0.000 0.199 194 Q C 2.101 178.053 176.000 -0.080 0.000 0.966 194 Q CA 1.173 56.874 55.803 -0.170 0.000 0.845 194 Q CB -0.359 28.281 28.738 -0.163 0.000 0.907 194 Q HN 0.499 nan 8.270 nan 0.000 0.439 195 K N 1.040 121.404 120.400 -0.060 0.000 2.097 195 K HA -0.060 4.261 4.320 0.001 0.000 0.205 195 K C 0.862 177.440 176.600 -0.036 0.000 1.050 195 K CA 0.445 56.710 56.287 -0.036 0.000 0.938 195 K CB 0.010 32.495 32.500 -0.026 0.000 0.718 195 K HN 0.366 nan 8.250 nan 0.000 0.442 196 E N 0.000 120.173 120.200 -0.044 0.000 2.725 196 E HA 0.000 4.351 4.350 0.001 0.000 0.291 196 E CA 0.000 56.377 56.400 -0.037 0.000 0.976 196 E CB 0.000 29.676 29.700 -0.041 0.000 0.812 196 E HN 0.000 nan 8.360 nan 0.000 0.440