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 1rqf_1_B DATA FIRST_RESID 6 DATA SEQUENCE EVSWISWFCG LRGNEFFCEV DEDYIQDKFN LTGLNEQVPH YRQALDMILD DATA SEQUENCE LEPXXXXXXX XNQSDLIEQA AEMLYGLIHA RYILTNRGIA QMLEKYQQGD DATA SEQUENCE FGYCPRVYCE NQPMLPIGLS DIPGEAMVKL YCPKCMDVYT PKSSRHHHTD DATA SEQUENCE GAYFGTGFPH MLFMVHPEYR PKR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.608 176.600 0.014 0.000 1.382 6 E CA 0.000 56.401 56.400 0.002 0.000 0.976 6 E CB 0.000 29.704 29.700 0.006 0.000 0.812 7 V N 1.785 121.714 119.914 0.024 0.000 2.964 7 V HA -0.084 4.036 4.120 0.000 0.000 0.286 7 V C 0.755 176.887 176.094 0.064 0.000 1.363 7 V CA 0.093 62.421 62.300 0.047 0.000 1.411 7 V CB -0.482 31.378 31.823 0.063 0.000 0.835 7 V HN 0.331 nan 8.190 nan 0.000 0.487 8 S N 3.448 119.197 115.700 0.082 0.000 2.576 8 S HA 0.070 4.540 4.470 0.000 0.000 0.272 8 S C 0.437 175.150 174.600 0.188 0.000 1.352 8 S CA 0.301 58.573 58.200 0.120 0.000 1.021 8 S CB 0.363 63.632 63.200 0.114 0.000 0.887 8 S HN 1.137 nan 8.310 nan 0.000 0.542 9 W N 2.471 123.796 121.300 0.041 0.000 2.318 9 W HA -0.160 4.500 4.660 0.000 0.000 0.313 9 W C 1.696 178.303 176.519 0.147 0.000 1.221 9 W CA 1.486 58.900 57.345 0.114 0.000 1.266 9 W CB -0.358 29.108 29.460 0.010 0.000 1.150 9 W HN 0.736 nan 8.180 nan 0.000 0.496 10 I N -0.331 120.434 120.570 0.325 0.000 2.163 10 I HA -0.373 3.797 4.170 0.000 0.000 0.243 10 I C 2.735 178.785 176.117 -0.111 0.000 1.085 10 I CA 1.807 63.111 61.300 0.005 0.000 1.347 10 I CB -1.090 36.979 38.000 0.114 0.000 1.044 10 I HN -0.042 nan 8.210 nan 0.000 0.408 11 S N -0.108 115.597 115.700 0.008 0.000 2.382 11 S HA -0.256 4.214 4.470 0.000 0.000 0.228 11 S C 1.747 176.308 174.600 -0.065 0.000 1.027 11 S CA 1.492 59.687 58.200 -0.008 0.000 0.991 11 S CB -0.440 62.785 63.200 0.041 0.000 0.823 11 S HN 0.576 nan 8.310 nan 0.000 0.469 12 W N 1.140 122.299 121.300 -0.235 0.000 2.355 12 W HA -0.100 4.560 4.660 0.000 0.000 0.309 12 W C 1.749 178.023 176.519 -0.409 0.000 1.206 12 W CA 1.393 58.561 57.345 -0.294 0.000 1.284 12 W CB -0.951 28.317 29.460 -0.319 0.000 1.145 12 W HN 0.344 nan 8.180 nan 0.000 0.502 13 F N 1.306 120.597 119.950 -1.098 0.000 2.026 13 F HA -0.270 4.257 4.527 0.000 0.000 0.296 13 F C 2.354 177.584 175.800 -0.950 0.000 1.133 13 F CA 2.694 59.800 58.000 -1.490 0.000 1.188 13 F CB -1.141 36.835 39.000 -1.708 0.000 0.968 13 F HN -0.128 nan 8.300 nan 0.000 0.476 14 C N 0.925 119.890 119.300 -0.559 0.000 2.409 14 C HA -0.070 4.390 4.460 0.000 0.000 0.288 14 C C 2.838 177.619 174.990 -0.348 0.000 1.395 14 C CA 1.095 59.904 59.018 -0.348 0.000 1.792 14 C CB -2.157 25.558 27.740 -0.042 0.000 1.847 14 C HN 0.751 nan 8.230 nan 0.000 0.534 15 G N -0.484 108.050 108.800 -0.443 0.000 2.744 15 G HA2 0.217 4.177 3.960 0.000 0.000 0.211 15 G HA3 0.217 4.177 3.960 0.000 0.000 0.211 15 G C 0.609 175.262 174.900 -0.413 0.000 1.146 15 G CA -0.151 44.746 45.100 -0.338 0.000 0.787 15 G HN 0.461 nan 8.290 nan 0.000 0.534 16 L N 0.328 121.161 121.223 -0.650 0.000 2.482 16 L HA 0.208 4.548 4.340 0.000 0.000 0.273 16 L C 1.116 177.747 176.870 -0.397 0.000 1.228 16 L CA -0.628 53.863 54.840 -0.582 0.000 0.827 16 L CB 0.457 42.032 42.059 -0.807 0.000 1.099 16 L HN 0.075 nan 8.230 nan 0.000 0.494 17 R N 0.642 120.959 120.500 -0.304 0.000 2.449 17 R HA 0.215 4.555 4.340 0.000 0.000 0.296 17 R C 0.861 177.005 176.300 -0.260 0.000 1.047 17 R CA 1.076 57.029 56.100 -0.244 0.000 1.018 17 R CB 0.116 30.294 30.300 -0.202 0.000 0.962 17 R HN 0.884 nan 8.270 nan 0.000 0.428 18 G N 3.487 112.131 108.800 -0.260 0.000 2.232 18 G HA2 -0.239 3.721 3.960 0.000 0.000 0.226 18 G HA3 -0.239 3.721 3.960 0.000 0.000 0.226 18 G C 0.173 175.028 174.900 -0.073 0.000 0.996 18 G CA 0.019 44.978 45.100 -0.235 0.000 0.626 18 G HN 0.642 nan 8.290 nan 0.000 0.509 19 N N 1.038 119.668 118.700 -0.117 0.000 2.327 19 N HA 0.329 5.069 4.740 0.000 0.000 0.231 19 N C 1.308 176.914 175.510 0.161 0.000 1.130 19 N CA 0.538 53.631 53.050 0.072 0.000 0.845 19 N CB 0.483 38.709 38.487 -0.434 0.000 1.073 19 N HN 0.525 nan 8.380 nan 0.000 0.496 20 E N -0.334 119.900 120.200 0.056 0.000 2.204 20 E HA -0.031 4.319 4.350 0.000 0.000 0.194 20 E C 0.734 177.526 176.600 0.320 0.000 0.989 20 E CA 0.813 57.281 56.400 0.113 0.000 0.824 20 E CB -0.158 29.601 29.700 0.098 0.000 0.756 20 E HN 0.262 nan 8.360 nan 0.000 0.477 21 F N -0.305 119.757 119.950 0.187 0.000 2.407 21 F HA 0.097 4.624 4.527 0.000 0.000 0.299 21 F C 0.649 176.743 175.800 0.489 0.000 1.097 21 F CA -0.183 57.998 58.000 0.301 0.000 1.422 21 F CB -0.766 38.211 39.000 -0.040 0.000 1.067 21 F HN -0.110 nan 8.300 nan 0.000 0.539 22 F N -0.020 120.249 119.950 0.531 0.000 2.406 22 F HA 0.294 4.821 4.527 0.000 0.000 0.327 22 F C 0.969 176.979 175.800 0.350 0.000 1.153 22 F CA -1.068 57.072 58.000 0.233 0.000 1.218 22 F CB 0.466 39.511 39.000 0.075 0.000 1.215 22 F HN -0.053 nan 8.300 nan 0.000 0.570 23 C N -0.309 119.432 119.300 0.735 0.000 2.719 23 C HA 0.612 5.072 4.460 0.000 0.000 0.327 23 C C -0.658 174.643 174.990 0.518 0.000 1.238 23 C CA -1.104 58.230 59.018 0.526 0.000 1.727 23 C CB 1.236 29.249 27.740 0.454 0.000 2.256 23 C HN 0.827 nan 8.230 nan 0.000 0.489 24 E N 1.383 121.797 120.200 0.356 0.000 2.180 24 E HA 0.374 4.724 4.350 0.000 0.000 0.283 24 E C -0.463 176.263 176.600 0.210 0.000 1.061 24 E CA -0.224 56.357 56.400 0.301 0.000 0.861 24 E CB 1.246 31.057 29.700 0.185 0.000 1.056 24 E HN 0.552 nan 8.360 nan 0.000 0.407 25 V N 4.290 124.261 119.914 0.094 0.000 2.521 25 V HA -0.049 4.071 4.120 0.000 0.000 0.286 25 V C 0.311 176.230 176.094 -0.292 0.000 1.034 25 V CA -0.336 61.612 62.300 -0.587 0.000 1.045 25 V CB 0.555 31.999 31.823 -0.632 0.000 0.974 25 V HN 0.615 nan 8.190 nan 0.000 0.480 26 D N 3.795 124.015 120.400 -0.301 0.000 2.487 26 D HA -0.029 4.611 4.640 0.000 0.000 0.243 26 D C 1.148 177.473 176.300 0.042 0.000 1.154 26 D CA 0.362 54.370 54.000 0.013 0.000 0.876 26 D CB 0.838 41.734 40.800 0.159 0.000 1.161 26 D HN 0.746 nan 8.370 nan 0.000 0.478 27 E N 2.070 122.310 120.200 0.067 0.000 2.070 27 E HA -0.253 4.097 4.350 0.000 0.000 0.197 27 E C 1.236 177.883 176.600 0.078 0.000 1.004 27 E CA 1.429 57.870 56.400 0.068 0.000 0.805 27 E CB 0.235 29.971 29.700 0.061 0.000 0.744 27 E HN 0.556 nan 8.360 nan 0.000 0.451 28 D N -0.247 120.210 120.400 0.095 0.000 2.182 28 D HA -0.246 4.394 4.640 0.000 0.000 0.201 28 D C 1.969 178.338 176.300 0.115 0.000 0.986 28 D CA 1.015 55.072 54.000 0.093 0.000 0.847 28 D CB -0.862 39.998 40.800 0.099 0.000 0.942 28 D HN 0.389 nan 8.370 nan 0.000 0.467 29 Y N 1.563 121.889 120.300 0.044 0.000 2.181 29 Y HA -0.109 4.441 4.550 0.000 0.000 0.288 29 Y C 2.369 178.283 175.900 0.023 0.000 1.146 29 Y CA 1.393 59.531 58.100 0.063 0.000 1.164 29 Y CB -0.251 38.259 38.460 0.083 0.000 0.982 29 Y HN -0.128 nan 8.280 nan 0.000 0.515 30 I N 0.058 120.684 120.570 0.093 0.000 2.353 30 I HA -0.296 3.874 4.170 0.000 0.000 0.248 30 I C 2.173 178.264 176.117 -0.043 0.000 1.119 30 I CA 1.349 62.654 61.300 0.007 0.000 1.417 30 I CB -0.513 37.514 38.000 0.044 0.000 1.078 30 I HN 0.319 nan 8.210 nan 0.000 0.421 31 Q N 0.103 119.894 119.800 -0.015 0.000 2.291 31 Q HA -0.149 4.191 4.340 0.000 0.000 0.205 31 Q C 0.724 176.711 176.000 -0.020 0.000 0.970 31 Q CA 0.595 56.389 55.803 -0.014 0.000 0.876 31 Q CB -0.155 28.586 28.738 0.005 0.000 0.935 31 Q HN 0.369 nan 8.270 nan 0.000 0.455 32 D N 1.019 121.392 120.400 -0.045 0.000 2.344 32 D HA -0.006 4.634 4.640 0.000 0.000 0.253 32 D C 0.325 176.605 176.300 -0.033 0.000 1.255 32 D CA 0.179 54.161 54.000 -0.029 0.000 0.894 32 D CB 0.774 41.550 40.800 -0.040 0.000 1.067 32 D HN 0.038 nan 8.370 nan 0.000 0.492 33 K N 2.815 123.226 120.400 0.019 0.000 2.113 33 K HA -0.204 4.116 4.320 0.000 0.000 0.208 33 K C 1.720 178.347 176.600 0.045 0.000 1.047 33 K CA 0.922 57.230 56.287 0.034 0.000 0.928 33 K CB -0.131 32.401 32.500 0.055 0.000 0.716 33 K HN 0.418 nan 8.250 nan 0.000 0.446 34 F N 2.817 122.722 119.950 -0.074 0.000 2.250 34 F HA -0.178 4.349 4.527 0.000 0.000 0.301 34 F C 1.497 177.237 175.800 -0.101 0.000 1.077 34 F CA 1.300 59.256 58.000 -0.073 0.000 1.348 34 F CB -0.135 38.829 39.000 -0.060 0.000 1.040 34 F HN 0.052 nan 8.300 nan 0.000 0.509 35 N N 0.384 118.917 118.700 -0.278 0.000 2.409 35 N HA -0.021 4.719 4.740 0.000 0.000 0.179 35 N C 1.553 176.877 175.510 -0.310 0.000 1.032 35 N CA 1.001 53.785 53.050 -0.444 0.000 0.898 35 N CB -0.138 37.870 38.487 -0.798 0.000 0.971 35 N HN 0.374 nan 8.380 nan 0.000 0.441 36 L N 1.025 122.125 121.223 -0.204 0.000 2.667 36 L HA 0.142 4.482 4.340 0.000 0.000 0.232 36 L C 0.303 177.101 176.870 -0.121 0.000 1.138 36 L CA -0.127 54.653 54.840 -0.100 0.000 0.921 36 L CB -0.559 41.507 42.059 0.012 0.000 1.180 36 L HN -0.010 nan 8.230 nan 0.000 0.487 37 T N -1.079 113.370 114.554 -0.175 0.000 2.822 37 T HA 0.291 4.641 4.350 0.000 0.000 0.288 37 T C 1.337 175.949 174.700 -0.148 0.000 0.991 37 T CA 0.592 62.599 62.100 -0.154 0.000 1.176 37 T CB 1.139 69.907 68.868 -0.167 0.000 0.951 37 T HN 0.537 nan 8.240 nan 0.000 0.526 38 G N 2.684 111.396 108.800 -0.148 0.000 2.279 38 G HA2 -0.264 3.696 3.960 0.000 0.000 0.223 38 G HA3 -0.264 3.696 3.960 0.000 0.000 0.223 38 G C 0.763 175.576 174.900 -0.146 0.000 1.015 38 G CA 0.124 45.146 45.100 -0.129 0.000 0.621 38 G HN 0.680 nan 8.290 nan 0.000 0.506 39 L N 2.073 123.203 121.223 -0.155 0.000 2.109 39 L HA -0.012 4.328 4.340 0.000 0.000 0.207 39 L C 2.833 179.537 176.870 -0.277 0.000 1.086 39 L CA 1.637 56.402 54.840 -0.124 0.000 0.760 39 L CB -0.636 41.410 42.059 -0.020 0.000 0.910 39 L HN 0.641 nan 8.230 nan 0.000 0.437 40 N N 0.845 119.132 118.700 -0.688 0.000 2.503 40 N HA -0.221 4.519 4.740 0.000 0.000 0.189 40 N C 0.791 175.968 175.510 -0.555 0.000 1.048 40 N CA 1.275 53.489 53.050 -1.393 0.000 0.905 40 N CB -0.156 37.329 38.487 -1.671 0.000 0.951 40 N HN 0.541 nan 8.380 nan 0.000 0.446 41 E N -0.151 119.868 120.200 -0.303 0.000 2.499 41 E HA 0.087 4.437 4.350 0.000 0.000 0.199 41 E C 0.616 177.162 176.600 -0.090 0.000 1.016 41 E CA -0.054 56.249 56.400 -0.160 0.000 0.933 41 E CB 0.219 29.843 29.700 -0.127 0.000 1.050 41 E HN 0.547 nan 8.360 nan 0.000 0.462 42 Q N 0.351 120.108 119.800 -0.071 0.000 2.280 42 Q HA 0.155 4.495 4.340 0.000 0.000 0.244 42 Q C 0.699 176.711 176.000 0.019 0.000 0.847 42 Q CA 0.232 56.027 55.803 -0.014 0.000 0.945 42 Q CB 1.811 30.552 28.738 0.005 0.000 1.115 42 Q HN 0.211 nan 8.270 nan 0.000 0.513 43 V N -0.677 119.258 119.914 0.035 0.000 2.680 43 V HA 0.638 4.758 4.120 0.000 0.000 0.309 43 V C -2.749 173.363 176.094 0.029 0.000 1.052 43 V CA -2.580 59.758 62.300 0.063 0.000 0.908 43 V CB 1.708 33.602 31.823 0.118 0.000 1.001 43 V HN -0.081 nan 8.190 nan 0.000 0.431 44 P HA 0.331 nan 4.420 nan 0.000 0.278 44 P C -0.480 176.685 177.300 -0.224 0.000 1.238 44 P CA 0.294 63.241 63.100 -0.255 0.000 0.794 44 P CB 0.202 31.677 31.700 -0.375 0.000 0.955 45 H N -0.572 118.531 119.070 0.054 0.000 2.862 45 H HA -0.221 4.335 4.556 0.000 0.000 0.290 45 H C 0.890 176.229 175.328 0.018 0.000 1.211 45 H CA 0.737 56.801 56.048 0.026 0.000 1.140 45 H CB -2.641 27.119 29.762 -0.005 0.000 1.341 45 H HN 0.578 nan 8.280 nan 0.000 0.392 46 Y N 1.568 121.869 120.300 0.001 0.000 2.132 46 Y HA -0.332 4.218 4.550 0.000 0.000 0.280 46 Y C 2.630 178.514 175.900 -0.027 0.000 1.193 46 Y CA 2.857 60.943 58.100 -0.023 0.000 1.157 46 Y CB -0.208 38.230 38.460 -0.036 0.000 0.966 46 Y HN 0.390 nan 8.280 nan 0.000 0.511 47 R N -0.113 120.346 120.500 -0.068 0.000 2.070 47 R HA -0.218 4.122 4.340 0.000 0.000 0.232 47 R C 2.274 178.456 176.300 -0.198 0.000 1.138 47 R CA 2.243 58.254 56.100 -0.148 0.000 0.936 47 R CB -0.340 29.956 30.300 -0.008 0.000 0.839 47 R HN 0.472 nan 8.270 nan 0.000 0.429 48 Q N -0.252 119.483 119.800 -0.110 0.000 2.170 48 Q HA -0.082 4.258 4.340 0.000 0.000 0.203 48 Q C 2.056 177.940 176.000 -0.192 0.000 0.976 48 Q CA 1.655 57.382 55.803 -0.126 0.000 0.858 48 Q CB -0.099 28.591 28.738 -0.081 0.000 0.907 48 Q HN 0.454 nan 8.270 nan 0.000 0.433 49 A N 0.755 123.455 122.820 -0.200 0.000 1.898 49 A HA -0.143 4.177 4.320 0.000 0.000 0.216 49 A C 2.010 179.354 177.584 -0.401 0.000 1.181 49 A CA 1.113 52.992 52.037 -0.265 0.000 0.620 49 A CB -0.544 18.350 19.000 -0.177 0.000 0.819 49 A HN 0.357 nan 8.150 nan 0.000 0.442 50 L N 0.141 121.077 121.223 -0.479 0.000 2.201 50 L HA -0.099 4.241 4.340 0.000 0.000 0.212 50 L C 1.426 178.083 176.870 -0.355 0.000 1.105 50 L CA 2.365 56.917 54.840 -0.480 0.000 0.775 50 L CB -0.795 40.867 42.059 -0.661 0.000 0.913 50 L HN 0.362 nan 8.230 nan 0.000 0.440 51 D N -0.984 119.233 120.400 -0.306 0.000 2.117 51 D HA -0.219 4.421 4.640 0.000 0.000 0.198 51 D C 2.209 178.355 176.300 -0.257 0.000 0.982 51 D CA 1.618 55.481 54.000 -0.227 0.000 0.828 51 D CB -0.123 40.572 40.800 -0.174 0.000 0.967 51 D HN 0.361 nan 8.370 nan 0.000 0.464 52 M N -0.021 119.379 119.600 -0.334 0.000 2.159 52 M HA -0.127 4.353 4.480 0.000 0.000 0.263 52 M C 1.669 177.571 176.300 -0.664 0.000 1.063 52 M CA 1.347 56.391 55.300 -0.427 0.000 1.110 52 M CB 0.022 32.346 32.600 -0.459 0.000 1.374 52 M HN 0.032 nan 8.290 nan 0.000 0.411 53 I N 0.082 120.181 120.570 -0.785 0.000 2.315 53 I HA -0.277 3.893 4.170 0.000 0.000 0.248 53 I C 1.663 177.633 176.117 -0.244 0.000 1.117 53 I CA 1.070 61.897 61.300 -0.788 0.000 1.404 53 I CB -0.234 37.407 38.000 -0.598 0.000 1.071 53 I HN 0.334 nan 8.210 nan 0.000 0.419 54 L N 0.110 121.214 121.223 -0.197 0.000 2.611 54 L HA 0.078 4.418 4.340 0.000 0.000 0.229 54 L C -0.298 176.542 176.870 -0.050 0.000 1.137 54 L CA 0.038 54.829 54.840 -0.081 0.000 0.901 54 L CB -0.269 41.739 42.059 -0.086 0.000 1.098 54 L HN 0.239 nan 8.230 nan 0.000 0.456 55 D N 1.559 121.920 120.400 -0.064 0.000 2.956 55 D HA -0.146 4.494 4.640 0.000 0.000 0.240 55 D C -0.492 175.781 176.300 -0.046 0.000 1.141 55 D CA 0.847 54.829 54.000 -0.031 0.000 0.820 55 D CB -0.909 39.903 40.800 0.020 0.000 0.988 55 D HN 0.238 nan 8.370 nan 0.000 0.417 56 L N -0.172 121.007 121.223 -0.074 0.000 2.323 56 L HA 0.402 4.742 4.340 0.000 0.000 0.265 56 L C 0.851 177.681 176.870 -0.066 0.000 1.012 56 L CA -1.192 53.609 54.840 -0.065 0.000 0.820 56 L CB 1.457 43.471 42.059 -0.074 0.000 1.334 56 L HN -0.126 nan 8.230 nan 0.000 0.427 57 E N 3.475 123.643 120.200 -0.053 0.000 2.729 57 E HA 0.016 4.366 4.350 0.000 0.000 0.246 57 E C -1.997 174.567 176.600 -0.060 0.000 0.984 57 E CA -0.646 55.724 56.400 -0.050 0.000 0.951 57 E CB 0.104 29.780 29.700 -0.040 0.000 0.914 57 E HN 0.195 nan 8.360 nan 0.000 0.509 68 Q N 0.651 120.428 119.800 -0.038 0.000 2.491 68 Q HA 0.127 4.467 4.340 0.000 0.000 0.214 68 Q C 0.895 176.844 176.000 -0.084 0.000 0.970 68 Q CA 0.739 56.504 55.803 -0.065 0.000 0.960 68 Q CB -0.028 28.651 28.738 -0.098 0.000 0.996 68 Q HN 0.498 nan 8.270 nan 0.000 0.524 69 S N 0.820 116.488 115.700 -0.053 0.000 2.338 69 S HA -0.162 4.308 4.470 0.000 0.000 0.218 69 S C 0.976 175.564 174.600 -0.021 0.000 1.032 69 S CA 1.784 59.956 58.200 -0.047 0.000 0.999 69 S CB -0.061 63.119 63.200 -0.034 0.000 0.905 69 S HN 0.508 nan 8.310 nan 0.000 0.439 70 D N 1.352 121.755 120.400 0.005 0.000 2.190 70 D HA -0.088 4.552 4.640 0.000 0.000 0.200 70 D C 1.825 178.157 176.300 0.053 0.000 0.992 70 D CA 1.018 55.041 54.000 0.038 0.000 0.854 70 D CB -0.308 40.517 40.800 0.043 0.000 0.936 70 D HN 0.379 nan 8.370 nan 0.000 0.462 71 L N 0.027 121.268 121.223 0.031 0.000 2.201 71 L HA -0.088 4.252 4.340 0.000 0.000 0.212 71 L C 2.189 179.100 176.870 0.068 0.000 1.105 71 L CA 0.660 55.536 54.840 0.060 0.000 0.775 71 L CB -0.234 41.856 42.059 0.051 0.000 0.913 71 L HN 0.127 nan 8.230 nan 0.000 0.440 72 I N -0.533 120.031 120.570 -0.010 0.000 2.406 72 I HA -0.182 3.988 4.170 0.000 0.000 0.249 72 I C 2.276 178.412 176.117 0.031 0.000 1.122 72 I CA 0.882 62.171 61.300 -0.019 0.000 1.431 72 I CB -0.114 37.823 38.000 -0.105 0.000 1.087 72 I HN 0.255 nan 8.210 nan 0.000 0.424 73 E N 0.667 120.908 120.200 0.068 0.000 2.110 73 E HA -0.259 4.092 4.350 0.000 0.000 0.193 73 E C 2.133 178.855 176.600 0.202 0.000 0.988 73 E CA 1.034 57.530 56.400 0.160 0.000 0.804 73 E CB -0.069 29.739 29.700 0.179 0.000 0.745 73 E HN 0.540 nan 8.360 nan 0.000 0.458 74 Q N 0.050 119.947 119.800 0.161 0.000 2.119 74 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 74 Q C 2.196 178.289 176.000 0.154 0.000 0.972 74 Q CA 1.169 57.076 55.803 0.173 0.000 0.847 74 Q CB -0.065 28.763 28.738 0.151 0.000 0.903 74 Q HN 0.236 nan 8.270 nan 0.000 0.433 75 A N 0.897 123.791 122.820 0.124 0.000 1.929 75 A HA -0.013 4.307 4.320 0.000 0.000 0.216 75 A C 2.259 179.851 177.584 0.014 0.000 1.176 75 A CA 1.312 53.405 52.037 0.094 0.000 0.628 75 A CB -0.559 18.517 19.000 0.127 0.000 0.816 75 A HN 0.370 nan 8.150 nan 0.000 0.444 76 A N -0.294 122.505 122.820 -0.036 0.000 1.930 76 A HA -0.160 4.161 4.320 0.000 0.000 0.217 76 A C 1.990 179.510 177.584 -0.107 0.000 1.175 76 A CA 1.746 53.648 52.037 -0.225 0.000 0.627 76 A CB -0.473 18.281 19.000 -0.411 0.000 0.815 76 A HN 0.657 nan 8.150 nan 0.000 0.443 77 E N -0.782 119.485 120.200 0.113 0.000 2.077 77 E HA -0.206 4.144 4.350 0.000 0.000 0.193 77 E C 2.029 178.596 176.600 -0.055 0.000 0.989 77 E CA 1.399 57.854 56.400 0.091 0.000 0.800 77 E CB -0.188 29.685 29.700 0.289 0.000 0.746 77 E HN 0.670 nan 8.360 nan 0.000 0.452 78 M N 0.321 119.939 119.600 0.030 0.000 2.132 78 M HA -0.131 4.349 4.480 0.000 0.000 0.263 78 M C 2.204 178.437 176.300 -0.113 0.000 1.065 78 M CA 1.016 56.329 55.300 0.022 0.000 1.122 78 M CB -0.019 32.680 32.600 0.165 0.000 1.365 78 M HN 0.271 nan 8.290 nan 0.000 0.411 79 L N -0.048 121.135 121.223 -0.067 0.000 2.083 79 L HA -0.197 4.143 4.340 0.000 0.000 0.209 79 L C 2.170 178.955 176.870 -0.142 0.000 1.083 79 L CA 1.922 56.721 54.840 -0.067 0.000 0.752 79 L CB -1.272 40.749 42.059 -0.063 0.000 0.899 79 L HN 0.468 nan 8.230 nan 0.000 0.433 80 Y N 0.207 120.314 120.300 -0.323 0.000 2.224 80 Y HA -0.044 4.506 4.550 0.000 0.000 0.289 80 Y C 2.266 177.971 175.900 -0.325 0.000 1.146 80 Y CA 1.614 59.515 58.100 -0.332 0.000 1.182 80 Y CB -0.769 37.425 38.460 -0.444 0.000 0.983 80 Y HN 0.202 nan 8.280 nan 0.000 0.524 81 G N 0.484 108.931 108.800 -0.588 0.000 2.459 81 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 81 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 81 G C 1.694 176.399 174.900 -0.325 0.000 1.183 81 G CA 1.285 45.875 45.100 -0.850 0.000 0.776 81 G HN 0.446 nan 8.290 nan 0.000 0.552 82 L N 0.119 121.230 121.223 -0.186 0.000 2.079 82 L HA -0.065 4.276 4.340 0.000 0.000 0.210 82 L C 2.875 179.739 176.870 -0.009 0.000 1.081 82 L CA 0.744 55.608 54.840 0.038 0.000 0.752 82 L CB -0.408 41.691 42.059 0.067 0.000 0.896 82 L HN 0.221 nan 8.230 nan 0.000 0.433 83 I N -1.247 119.269 120.570 -0.090 0.000 2.252 83 I HA -0.312 3.858 4.170 0.000 0.000 0.245 83 I C 2.691 178.756 176.117 -0.087 0.000 1.102 83 I CA 1.088 62.357 61.300 -0.052 0.000 1.385 83 I CB -0.596 37.341 38.000 -0.105 0.000 1.064 83 I HN 0.361 nan 8.210 nan 0.000 0.414 84 H N 1.587 120.446 119.070 -0.352 0.000 2.319 84 H HA -0.210 4.346 4.556 0.000 0.000 0.299 84 H C 2.230 177.459 175.328 -0.164 0.000 1.092 84 H CA 1.902 57.773 56.048 -0.295 0.000 1.302 84 H CB 0.229 29.802 29.762 -0.315 0.000 1.373 84 H HN 0.344 nan 8.280 nan 0.000 0.497 85 A N 1.530 124.301 122.820 -0.082 0.000 1.892 85 A HA -0.220 4.100 4.320 0.000 0.000 0.218 85 A C 2.648 180.179 177.584 -0.088 0.000 1.188 85 A CA 1.837 53.823 52.037 -0.085 0.000 0.631 85 A CB -0.523 18.507 19.000 0.050 0.000 0.822 85 A HN 0.483 nan 8.150 nan 0.000 0.447 86 R N -2.458 118.031 120.500 -0.018 0.000 2.062 86 R HA -0.102 4.238 4.340 0.000 0.000 0.229 86 R C 2.213 178.498 176.300 -0.025 0.000 1.128 86 R CA 1.440 57.557 56.100 0.029 0.000 0.960 86 R CB -0.700 29.675 30.300 0.124 0.000 0.855 86 R HN 0.607 nan 8.270 nan 0.000 0.432 87 Y N 2.748 122.881 120.300 -0.279 0.000 2.102 87 Y HA -0.235 4.315 4.550 0.000 0.000 0.280 87 Y C 1.964 177.603 175.900 -0.435 0.000 1.178 87 Y CA 1.814 59.552 58.100 -0.604 0.000 1.146 87 Y CB -0.370 37.672 38.460 -0.697 0.000 0.968 87 Y HN 0.110 nan 8.280 nan 0.000 0.504 88 I N -1.856 118.414 120.570 -0.501 0.000 3.528 88 I HA -0.043 4.127 4.170 0.000 0.000 0.298 88 I C 0.977 176.985 176.117 -0.183 0.000 1.281 88 I CA 0.846 61.852 61.300 -0.489 0.000 1.269 88 I CB -0.556 37.008 38.000 -0.726 0.000 1.013 88 I HN 0.226 nan 8.210 nan 0.000 0.512 89 L N 0.777 121.902 121.223 -0.163 0.000 2.609 89 L HA 0.174 4.514 4.340 0.000 0.000 0.230 89 L C 1.306 178.126 176.870 -0.084 0.000 1.087 89 L CA 0.133 54.945 54.840 -0.046 0.000 0.874 89 L CB 0.074 42.126 42.059 -0.013 0.000 1.114 89 L HN 0.409 nan 8.230 nan 0.000 0.488 90 T N -3.579 110.871 114.554 -0.174 0.000 2.904 90 T HA 0.106 4.456 4.350 0.000 0.000 0.290 90 T C 1.132 175.734 174.700 -0.162 0.000 1.018 90 T CA -0.568 61.448 62.100 -0.140 0.000 1.075 90 T CB 0.922 69.693 68.868 -0.162 0.000 0.986 90 T HN 0.024 nan 8.240 nan 0.000 0.523 91 N N 0.870 119.520 118.700 -0.083 0.000 2.205 91 N HA -0.139 4.602 4.740 0.000 0.000 0.186 91 N C 1.870 177.334 175.510 -0.076 0.000 1.015 91 N CA 0.701 53.716 53.050 -0.059 0.000 0.862 91 N CB -0.265 38.208 38.487 -0.024 0.000 0.986 91 N HN 0.506 nan 8.380 nan 0.000 0.429 92 R N 1.149 121.572 120.500 -0.129 0.000 2.062 92 R HA -0.006 4.334 4.340 0.000 0.000 0.229 92 R C 2.127 178.249 176.300 -0.297 0.000 1.128 92 R CA 1.276 57.296 56.100 -0.132 0.000 0.960 92 R CB -0.961 29.308 30.300 -0.051 0.000 0.855 92 R HN 0.214 nan 8.270 nan 0.000 0.432 93 G N 1.372 109.756 108.800 -0.693 0.000 2.421 93 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 93 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 93 G C 1.734 176.438 174.900 -0.327 0.000 1.171 93 G CA 0.794 45.363 45.100 -0.885 0.000 0.775 93 G HN 0.308 nan 8.290 nan 0.000 0.543 94 I N 1.522 121.973 120.570 -0.199 0.000 2.194 94 I HA -0.255 3.915 4.170 0.000 0.000 0.246 94 I C 3.311 179.406 176.117 -0.035 0.000 1.093 94 I CA 1.003 62.288 61.300 -0.025 0.000 1.355 94 I CB -0.280 37.722 38.000 0.004 0.000 1.046 94 I HN 0.264 nan 8.210 nan 0.000 0.413 95 A N 0.361 123.161 122.820 -0.033 0.000 1.883 95 A HA -0.278 4.043 4.320 0.000 0.000 0.217 95 A C 2.267 179.837 177.584 -0.024 0.000 1.186 95 A CA 1.742 53.764 52.037 -0.024 0.000 0.624 95 A CB -0.681 18.327 19.000 0.015 0.000 0.822 95 A HN 0.489 nan 8.150 nan 0.000 0.444 96 Q N -1.377 118.424 119.800 0.001 0.000 2.084 96 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 96 Q C 2.221 178.280 176.000 0.099 0.000 0.978 96 Q CA 1.475 57.315 55.803 0.061 0.000 0.844 96 Q CB -0.287 28.517 28.738 0.110 0.000 0.898 96 Q HN 0.560 nan 8.270 nan 0.000 0.426 97 M N 0.250 119.914 119.600 0.107 0.000 2.175 97 M HA -0.118 4.362 4.480 0.000 0.000 0.264 97 M C 2.224 178.660 176.300 0.225 0.000 1.063 97 M CA 0.936 56.382 55.300 0.244 0.000 1.119 97 M CB -0.923 31.834 32.600 0.262 0.000 1.377 97 M HN 0.240 nan 8.290 nan 0.000 0.415 98 L N 0.837 122.070 121.223 0.017 0.000 2.127 98 L HA -0.179 4.161 4.340 0.000 0.000 0.211 98 L C 2.259 179.134 176.870 0.009 0.000 1.089 98 L CA 1.972 56.732 54.840 -0.132 0.000 0.757 98 L CB -0.787 40.990 42.059 -0.470 0.000 0.899 98 L HN 0.218 nan 8.230 nan 0.000 0.434 99 E N 0.336 120.551 120.200 0.026 0.000 2.017 99 E HA -0.236 4.114 4.350 0.000 0.000 0.193 99 E C 2.123 178.759 176.600 0.059 0.000 0.997 99 E CA 1.959 58.384 56.400 0.041 0.000 0.804 99 E CB -0.216 29.509 29.700 0.043 0.000 0.757 99 E HN 0.528 nan 8.360 nan 0.000 0.448 100 K N -0.694 119.746 120.400 0.067 0.000 2.113 100 K HA -0.224 4.096 4.320 0.000 0.000 0.208 100 K C 2.319 178.887 176.600 -0.055 0.000 1.047 100 K CA 1.534 57.777 56.287 -0.073 0.000 0.928 100 K CB -0.562 31.814 32.500 -0.206 0.000 0.716 100 K HN 0.203 nan 8.250 nan 0.000 0.446 101 Y N 2.506 122.860 120.300 0.090 0.000 2.128 101 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 101 Y C 2.040 177.976 175.900 0.061 0.000 1.154 101 Y CA 1.694 59.895 58.100 0.168 0.000 1.149 101 Y CB -0.333 38.207 38.460 0.134 0.000 0.976 101 Y HN 0.091 nan 8.280 nan 0.000 0.505 102 Q N -0.674 119.134 119.800 0.013 0.000 2.291 102 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 102 Q C 1.599 177.568 176.000 -0.052 0.000 0.976 102 Q CA 1.223 56.995 55.803 -0.053 0.000 0.875 102 Q CB 0.002 28.779 28.738 0.065 0.000 0.927 102 Q HN 0.516 nan 8.270 nan 0.000 0.450 103 Q N -1.128 118.639 119.800 -0.056 0.000 2.360 103 Q HA 0.121 4.461 4.340 0.000 0.000 0.202 103 Q C 0.903 176.866 176.000 -0.062 0.000 0.915 103 Q CA 0.726 56.502 55.803 -0.045 0.000 0.943 103 Q CB 0.864 29.569 28.738 -0.055 0.000 1.064 103 Q HN 0.462 nan 8.270 nan 0.000 0.511 104 G N 1.893 110.604 108.800 -0.148 0.000 2.198 104 G HA2 -0.296 3.665 3.960 0.000 0.000 0.260 104 G HA3 -0.296 3.665 3.960 0.000 0.000 0.260 104 G C 0.314 175.004 174.900 -0.350 0.000 1.025 104 G CA 0.564 45.479 45.100 -0.310 0.000 0.769 104 G HN 0.282 nan 8.290 nan 0.000 0.507 105 D N -0.622 119.544 120.400 -0.389 0.000 2.263 105 D HA -0.002 4.638 4.640 0.000 0.000 0.208 105 D C 1.833 177.831 176.300 -0.503 0.000 0.971 105 D CA 0.986 54.698 54.000 -0.481 0.000 0.867 105 D CB -0.188 40.188 40.800 -0.707 0.000 0.929 105 D HN 0.538 nan 8.370 nan 0.000 0.492 106 F N -0.507 119.338 119.950 -0.174 0.000 2.749 106 F HA 0.392 4.919 4.527 0.000 0.000 0.300 106 F C 1.565 177.166 175.800 -0.332 0.000 1.103 106 F CA 0.348 58.127 58.000 -0.367 0.000 1.342 106 F CB 0.190 38.929 39.000 -0.436 0.000 1.098 106 F HN -0.063 nan 8.300 nan 0.000 0.586 107 G N -0.373 108.257 108.800 -0.283 0.000 2.525 107 G HA2 -0.095 3.865 3.960 0.000 0.000 0.685 107 G HA3 -0.095 3.865 3.960 0.000 0.000 0.685 107 G C -1.568 172.954 174.900 -0.630 0.000 1.290 107 G CA -1.285 43.608 45.100 -0.345 0.000 0.915 107 G HN 0.010 nan 8.290 nan 0.000 0.548 108 Y N -1.199 119.097 120.300 -0.007 0.000 2.524 108 Y HA 0.595 5.145 4.550 0.000 0.000 0.344 108 Y C 1.162 176.999 175.900 -0.105 0.000 1.012 108 Y CA -0.559 57.516 58.100 -0.043 0.000 1.068 108 Y CB 1.710 40.141 38.460 -0.048 0.000 1.249 108 Y HN 0.887 nan 8.280 nan 0.000 0.468 109 C N 5.837 125.130 119.300 -0.010 0.000 2.596 109 C HA 0.070 4.530 4.460 0.000 0.000 0.414 109 C C -0.639 174.223 174.990 -0.213 0.000 1.396 109 C CA -1.074 57.813 59.018 -0.219 0.000 1.698 109 C CB -0.047 27.579 27.740 -0.190 0.000 2.572 109 C HN 0.714 nan 8.230 nan 0.000 0.604 110 P HA -0.036 nan 4.420 nan 0.000 0.231 110 P C 0.213 177.404 177.300 -0.182 0.000 1.168 110 P CA 0.635 63.604 63.100 -0.218 0.000 0.779 110 P CB -0.017 31.562 31.700 -0.203 0.000 0.844 111 R N 0.252 120.622 120.500 -0.216 0.000 2.538 111 R HA 0.069 4.409 4.340 0.000 0.000 0.282 111 R C 1.466 177.680 176.300 -0.145 0.000 1.009 111 R CA -0.329 55.702 56.100 -0.114 0.000 1.063 111 R CB 0.655 30.936 30.300 -0.031 0.000 0.945 111 R HN -0.078 nan 8.270 nan 0.000 0.414 112 V N 3.977 123.749 119.914 -0.237 0.000 2.392 112 V HA -0.269 3.851 4.120 0.000 0.000 0.249 112 V C 1.188 177.061 176.094 -0.369 0.000 1.059 112 V CA 1.738 63.820 62.300 -0.363 0.000 1.051 112 V CB -0.491 30.991 31.823 -0.568 0.000 0.658 112 V HN 0.719 nan 8.190 nan 0.000 0.455 113 Y N -2.219 118.072 120.300 -0.015 0.000 2.546 113 Y HA 0.038 4.588 4.550 0.000 0.000 0.287 113 Y C 2.297 178.187 175.900 -0.017 0.000 1.158 113 Y CA -0.041 58.051 58.100 -0.013 0.000 1.307 113 Y CB -0.880 37.577 38.460 -0.006 0.000 1.036 113 Y HN 0.219 nan 8.280 nan 0.000 0.532 114 C N -0.054 119.284 119.300 0.063 0.000 2.562 114 C HA 0.003 4.463 4.460 0.000 0.000 0.266 114 C C 0.777 175.777 174.990 0.017 0.000 1.382 114 C CA 0.242 59.279 59.018 0.033 0.000 1.742 114 C CB -1.412 26.319 27.740 -0.014 0.000 1.812 114 C HN 0.548 nan 8.230 nan 0.000 0.559 115 E N 1.284 121.484 120.200 0.001 0.000 2.210 115 E HA -0.213 4.137 4.350 0.000 0.000 0.201 115 E C -0.160 176.425 176.600 -0.026 0.000 1.339 115 E CA 0.205 56.595 56.400 -0.017 0.000 0.699 115 E CB -1.594 28.109 29.700 0.006 0.000 1.126 115 E HN 0.660 nan 8.360 nan 0.000 0.355 116 N N 0.009 118.691 118.700 -0.029 0.000 2.725 116 N HA -0.213 4.527 4.740 0.000 0.000 0.251 116 N C -0.052 175.535 175.510 0.128 0.000 1.031 116 N CA 1.547 54.598 53.050 0.003 0.000 0.720 116 N CB -0.429 37.942 38.487 -0.193 0.000 0.930 116 N HN 0.578 nan 8.380 nan 0.000 0.543 117 Q N 1.511 121.374 119.800 0.105 0.000 2.297 117 Q HA 0.247 4.587 4.340 0.000 0.000 0.267 117 Q C -2.277 173.825 176.000 0.170 0.000 1.006 117 Q CA -1.034 54.840 55.803 0.119 0.000 0.896 117 Q CB 0.782 29.558 28.738 0.062 0.000 1.186 117 Q HN 0.216 nan 8.270 nan 0.000 0.392 118 P HA 0.000 nan 4.420 nan 0.000 0.271 118 P C -0.807 176.596 177.300 0.171 0.000 1.218 118 P CA 0.323 63.414 63.100 -0.015 0.000 0.780 118 P CB 0.746 32.281 31.700 -0.275 0.000 0.901 119 M N 1.684 121.351 119.600 0.111 0.000 2.706 119 M HA 0.459 4.939 4.480 0.000 0.000 0.304 119 M C -0.153 176.259 176.300 0.188 0.000 1.217 119 M CA -1.187 54.208 55.300 0.158 0.000 0.922 119 M CB 1.060 33.665 32.600 0.010 0.000 1.637 119 M HN 0.112 nan 8.290 nan 0.000 0.492 120 L N 1.952 123.183 121.223 0.013 0.000 2.330 120 L HA 0.651 4.991 4.340 0.000 0.000 0.271 120 L C -2.225 174.394 176.870 -0.419 0.000 1.013 120 L CA -1.940 52.711 54.840 -0.315 0.000 0.816 120 L CB 1.330 43.229 42.059 -0.268 0.000 1.287 120 L HN 0.371 nan 8.230 nan 0.000 0.435 121 P HA 0.411 nan 4.420 nan 0.000 0.276 121 P C -0.834 176.320 177.300 -0.244 0.000 1.244 121 P CA -0.301 62.385 63.100 -0.691 0.000 0.801 121 P CB 2.360 33.387 31.700 -1.121 0.000 1.006 122 I N -0.562 119.895 120.570 -0.189 0.000 2.984 122 I HA 0.582 4.752 4.170 0.000 0.000 0.303 122 I C -1.015 175.107 176.117 0.009 0.000 1.381 122 I CA -0.865 60.436 61.300 0.001 0.000 0.988 122 I CB 2.332 40.342 38.000 0.017 0.000 1.307 122 I HN 0.464 nan 8.210 nan 0.000 0.460 123 G N 4.622 113.470 108.800 0.080 0.000 2.420 123 G HA2 0.527 4.487 3.960 0.000 0.000 0.331 123 G HA3 0.527 4.487 3.960 0.000 0.000 0.331 123 G C 0.066 174.993 174.900 0.045 0.000 1.168 123 G CA -0.522 44.621 45.100 0.072 0.000 0.936 123 G HN 0.646 nan 8.290 nan 0.000 0.479 124 L N 0.550 121.789 121.223 0.027 0.000 2.492 124 L HA 0.222 4.562 4.340 0.000 0.000 0.223 124 L C 1.314 178.193 176.870 0.014 0.000 1.132 124 L CA 0.524 55.373 54.840 0.016 0.000 0.850 124 L CB 0.262 42.324 42.059 0.005 0.000 0.966 124 L HN 0.486 nan 8.230 nan 0.000 0.454 125 S N -1.668 114.044 115.700 0.020 0.000 2.570 125 S HA 0.261 4.731 4.470 0.000 0.000 0.270 125 S C -0.483 174.134 174.600 0.028 0.000 1.149 125 S CA -0.730 57.480 58.200 0.018 0.000 0.837 125 S CB 1.578 64.783 63.200 0.009 0.000 1.124 125 S HN 0.060 nan 8.310 nan 0.000 0.465 126 D N 1.747 122.164 120.400 0.028 0.000 2.349 126 D HA 0.252 4.892 4.640 0.000 0.000 0.214 126 D C 0.032 176.355 176.300 0.037 0.000 1.063 126 D CA 0.368 54.392 54.000 0.040 0.000 0.847 126 D CB 0.279 41.102 40.800 0.038 0.000 0.933 126 D HN 0.497 nan 8.370 nan 0.000 0.513 127 I N 2.567 123.152 120.570 0.024 0.000 2.325 127 I HA 0.176 4.346 4.170 0.000 0.000 0.291 127 I C -2.261 173.865 176.117 0.016 0.000 1.019 127 I CA -1.981 59.334 61.300 0.025 0.000 1.302 127 I CB 1.196 39.207 38.000 0.018 0.000 1.401 127 I HN -0.421 nan 8.210 nan 0.000 0.485 128 P HA 0.023 nan 4.420 nan 0.000 0.266 128 P C 0.901 178.208 177.300 0.011 0.000 1.193 128 P CA 0.651 63.756 63.100 0.008 0.000 0.770 128 P CB 0.606 32.361 31.700 0.092 0.000 0.836 129 G N 1.363 110.159 108.800 -0.007 0.000 2.205 129 G HA2 -0.275 3.685 3.960 0.000 0.000 0.261 129 G HA3 -0.275 3.685 3.960 0.000 0.000 0.261 129 G C 1.161 176.066 174.900 0.009 0.000 0.980 129 G CA 0.153 45.263 45.100 0.017 0.000 0.632 129 G HN 0.485 nan 8.290 nan 0.000 0.533 130 E N 0.248 120.447 120.200 -0.001 0.000 2.008 130 E HA 0.395 4.745 4.350 0.000 0.000 0.191 130 E C 1.474 178.071 176.600 -0.005 0.000 0.986 130 E CA 1.577 57.977 56.400 -0.000 0.000 0.807 130 E CB -0.138 29.562 29.700 0.000 0.000 0.766 130 E HN 1.334 nan 8.360 nan 0.000 0.450 131 A N 0.063 122.877 122.820 -0.010 0.000 2.587 131 A HA 0.583 4.903 4.320 0.000 0.000 0.293 131 A C -0.429 177.149 177.584 -0.009 0.000 1.087 131 A CA -0.705 51.326 52.037 -0.011 0.000 0.692 131 A CB 1.246 20.241 19.000 -0.009 0.000 1.291 131 A HN -0.032 nan 8.150 nan 0.000 0.407 132 M N 0.915 120.513 119.600 -0.005 0.000 2.227 132 M HA 0.286 4.767 4.480 0.000 0.000 0.316 132 M C 0.615 176.932 176.300 0.028 0.000 1.144 132 M CA -0.520 54.791 55.300 0.019 0.000 1.121 132 M CB 0.994 33.604 32.600 0.016 0.000 1.440 132 M HN 0.592 nan 8.290 nan 0.000 0.473 133 V N 3.613 123.555 119.914 0.047 0.000 2.788 133 V HA 0.029 4.149 4.120 0.000 0.000 0.307 133 V C 0.209 176.303 176.094 -0.001 0.000 1.069 133 V CA 0.531 62.817 62.300 -0.023 0.000 1.173 133 V CB 0.133 31.849 31.823 -0.178 0.000 0.925 133 V HN 0.691 nan 8.190 nan 0.000 0.492 134 K N 5.495 125.866 120.400 -0.048 0.000 2.346 134 K HA 0.647 4.967 4.320 0.000 0.000 0.238 134 K C -1.161 175.402 176.600 -0.061 0.000 1.039 134 K CA -0.702 55.581 56.287 -0.005 0.000 0.861 134 K CB 1.861 34.370 32.500 0.016 0.000 1.278 134 K HN 0.607 nan 8.250 nan 0.000 0.460 135 L N 1.229 122.462 121.223 0.018 0.000 2.341 135 L HA 0.405 4.745 4.340 0.000 0.000 0.278 135 L C -0.958 176.002 176.870 0.151 0.000 1.005 135 L CA -1.115 53.724 54.840 -0.001 0.000 0.818 135 L CB 1.230 43.280 42.059 -0.014 0.000 1.259 135 L HN 0.482 nan 8.230 nan 0.000 0.418 136 Y N 3.487 123.780 120.300 -0.012 0.000 2.331 136 Y HA 0.383 4.933 4.550 0.000 0.000 0.338 136 Y C -0.225 175.724 175.900 0.081 0.000 0.976 136 Y CA -0.855 57.273 58.100 0.046 0.000 1.137 136 Y CB 1.352 39.799 38.460 -0.021 0.000 1.172 136 Y HN 0.668 nan 8.280 nan 0.000 0.478 137 C N 10.579 129.618 119.300 -0.436 0.000 2.303 137 C HA 0.408 4.868 4.460 0.000 0.000 0.341 137 C C -1.139 173.410 174.990 -0.735 0.000 1.244 137 C CA -2.157 56.650 59.018 -0.351 0.000 1.765 137 C CB 0.228 27.890 27.740 -0.130 0.000 2.379 137 C HN 0.846 nan 8.230 nan 0.000 0.530 138 P HA -0.093 nan 4.420 nan 0.000 0.230 138 P C 1.117 178.279 177.300 -0.230 0.000 1.158 138 P CA 1.194 64.100 63.100 -0.324 0.000 0.769 138 P CB 0.138 31.758 31.700 -0.133 0.000 0.807 139 K N 0.549 120.859 120.400 -0.150 0.000 2.029 139 K HA -0.054 4.266 4.320 0.000 0.000 0.205 139 K C 1.988 178.551 176.600 -0.063 0.000 1.042 139 K CA 1.682 57.922 56.287 -0.079 0.000 0.949 139 K CB -0.291 32.193 32.500 -0.026 0.000 0.740 139 K HN 0.209 nan 8.250 nan 0.000 0.442 140 C N 0.479 119.747 119.300 -0.054 0.000 2.626 140 C HA 0.406 4.867 4.460 0.000 0.000 0.266 140 C C 0.992 175.967 174.990 -0.026 0.000 1.317 140 C CA -0.571 58.445 59.018 -0.003 0.000 1.716 140 C CB -1.108 26.671 27.740 0.065 0.000 1.819 140 C HN 0.629 nan 8.230 nan 0.000 0.578 141 M N 1.378 120.896 119.600 -0.137 0.000 2.302 141 M HA -0.167 4.313 4.480 0.000 0.000 0.200 141 M C -0.532 175.763 176.300 -0.008 0.000 0.366 141 M CA 1.097 56.320 55.300 -0.128 0.000 0.440 141 M CB -1.779 30.872 32.600 0.086 0.000 1.475 141 M HN 0.651 nan 8.290 nan 0.000 0.905 142 D N -0.680 119.679 120.400 -0.068 0.000 2.497 142 D HA 0.745 5.385 4.640 0.000 0.000 0.243 142 D C -0.876 175.384 176.300 -0.066 0.000 1.039 142 D CA -0.358 53.614 54.000 -0.045 0.000 1.052 142 D CB 2.345 43.071 40.800 -0.125 0.000 1.344 142 D HN -0.032 nan 8.370 nan 0.000 0.553 143 V N 2.124 121.903 119.914 -0.225 0.000 2.448 143 V HA 0.391 4.511 4.120 0.000 0.000 0.295 143 V C -0.952 174.884 176.094 -0.430 0.000 1.025 143 V CA -0.511 61.710 62.300 -0.132 0.000 0.859 143 V CB 1.024 32.846 31.823 -0.002 0.000 0.988 143 V HN 0.405 nan 8.190 nan 0.000 0.431 144 Y N 1.153 121.465 120.300 0.021 0.000 2.598 144 Y HA 0.575 5.125 4.550 0.000 0.000 0.340 144 Y C 0.726 176.644 175.900 0.030 0.000 1.038 144 Y CA -0.936 57.176 58.100 0.020 0.000 1.100 144 Y CB 1.772 40.242 38.460 0.016 0.000 1.281 144 Y HN 0.463 nan 8.280 nan 0.000 0.488 145 T N 3.767 118.439 114.554 0.198 0.000 2.806 145 T HA 0.323 4.673 4.350 0.000 0.000 0.290 145 T C -2.542 172.295 174.700 0.229 0.000 0.966 145 T CA -1.344 60.848 62.100 0.154 0.000 1.060 145 T CB 0.676 69.590 68.868 0.077 0.000 0.927 145 T HN 0.223 nan 8.240 nan 0.000 0.485 146 P HA 0.046 nan 4.420 nan 0.000 0.262 146 P C 0.892 178.385 177.300 0.321 0.000 1.182 146 P CA -0.202 63.086 63.100 0.315 0.000 0.761 146 P CB 0.559 32.501 31.700 0.403 0.000 0.795 147 K N 1.187 121.722 120.400 0.224 0.000 2.097 147 K HA -0.067 4.253 4.320 0.000 0.000 0.206 147 K C 0.870 177.541 176.600 0.117 0.000 1.049 147 K CA 0.958 57.345 56.287 0.167 0.000 0.933 147 K CB -0.239 32.333 32.500 0.119 0.000 0.717 147 K HN 0.290 nan 8.250 nan 0.000 0.442 148 S N 1.116 116.867 115.700 0.085 0.000 2.513 148 S HA 0.088 4.558 4.470 0.000 0.000 0.276 148 S C 0.896 175.235 174.600 -0.435 0.000 1.254 148 S CA -0.452 57.694 58.200 -0.091 0.000 1.053 148 S CB 1.290 64.437 63.200 -0.089 0.000 0.958 148 S HN 0.444 nan 8.310 nan 0.000 0.491 149 S N 4.974 120.393 115.700 -0.468 0.000 2.507 149 S HA -0.140 4.330 4.470 0.000 0.000 0.235 149 S C 1.726 176.049 174.600 -0.461 0.000 0.988 149 S CA 0.664 58.428 58.200 -0.728 0.000 0.944 149 S CB -0.422 62.698 63.200 -0.132 0.000 0.762 149 S HN 0.893 nan 8.310 nan 0.000 0.526 150 R N 1.025 121.272 120.500 -0.421 0.000 2.237 150 R HA -0.029 4.311 4.340 0.000 0.000 0.219 150 R C 0.953 177.000 176.300 -0.423 0.000 1.080 150 R CA 1.593 57.454 56.100 -0.399 0.000 0.995 150 R CB -0.666 29.316 30.300 -0.530 0.000 0.875 150 R HN 0.597 nan 8.270 nan 0.000 0.462 151 H N -1.017 117.907 119.070 -0.243 0.000 2.549 151 H HA 0.183 4.739 4.556 0.000 0.000 0.279 151 H C 0.317 175.670 175.328 0.042 0.000 1.018 151 H CA -0.059 55.883 56.048 -0.177 0.000 1.175 151 H CB 0.364 29.962 29.762 -0.273 0.000 1.485 151 H HN 0.458 nan 8.280 nan 0.000 0.543 152 H N -0.627 118.487 119.070 0.072 0.000 2.547 152 H HA 0.028 4.584 4.556 0.000 0.000 0.274 152 H C 0.429 175.517 175.328 -0.400 0.000 1.024 152 H CA 0.277 56.244 56.048 -0.135 0.000 1.155 152 H CB 0.333 29.965 29.762 -0.217 0.000 1.344 152 H HN 0.535 nan 8.280 nan 0.000 0.598 153 H N -1.519 117.655 119.070 0.173 0.000 3.052 153 H HA 0.151 4.707 4.556 0.000 0.000 0.257 153 H C -0.068 175.368 175.328 0.180 0.000 1.193 153 H CA -0.179 55.956 56.048 0.145 0.000 1.072 153 H CB 0.866 30.693 29.762 0.108 0.000 1.685 153 H HN -0.003 nan 8.280 nan 0.000 0.630 154 T N 1.728 116.448 114.554 0.277 0.000 2.728 154 T HA 0.019 4.369 4.350 0.000 0.000 0.296 154 T C -0.028 174.816 174.700 0.241 0.000 0.940 154 T CA -0.576 61.731 62.100 0.346 0.000 1.013 154 T CB 0.914 69.988 68.868 0.344 0.000 0.912 154 T HN 0.266 nan 8.240 nan 0.000 0.484 155 D N 2.513 123.006 120.400 0.154 0.000 2.458 155 D HA 0.034 4.674 4.640 0.000 0.000 0.243 155 D C 1.365 177.635 176.300 -0.050 0.000 1.146 155 D CA 0.146 54.074 54.000 -0.121 0.000 0.877 155 D CB 1.223 41.687 40.800 -0.560 0.000 1.176 155 D HN 0.692 nan 8.370 nan 0.000 0.461 156 G N 2.828 111.633 108.800 0.009 0.000 2.534 156 G HA2 -0.118 3.842 3.960 0.000 0.000 0.217 156 G HA3 -0.118 3.842 3.960 0.000 0.000 0.217 156 G C 1.365 176.357 174.900 0.153 0.000 1.128 156 G CA 0.717 45.891 45.100 0.124 0.000 0.784 156 G HN 0.585 nan 8.290 nan 0.000 0.542 157 A N 0.206 123.005 122.820 -0.034 0.000 2.121 157 A HA 0.080 4.400 4.320 0.000 0.000 0.218 157 A C 1.796 179.474 177.584 0.157 0.000 1.154 157 A CA 0.711 52.756 52.037 0.012 0.000 0.679 157 A CB -0.422 18.544 19.000 -0.057 0.000 0.795 157 A HN 0.375 nan 8.150 nan 0.000 0.458 158 Y N -1.959 118.447 120.300 0.177 0.000 2.578 158 Y HA 0.168 4.718 4.550 0.000 0.000 0.297 158 Y C 0.895 176.545 175.900 -0.418 0.000 1.176 158 Y CA -0.333 57.751 58.100 -0.028 0.000 1.315 158 Y CB -0.669 37.823 38.460 0.055 0.000 1.031 158 Y HN 0.406 nan 8.280 nan 0.000 0.524 159 F N -1.447 118.592 119.950 0.149 0.000 2.819 159 F HA 0.495 5.022 4.527 0.000 0.000 0.325 159 F C 1.485 177.293 175.800 0.012 0.000 1.041 159 F CA 0.062 58.062 58.000 0.000 0.000 1.184 159 F CB 0.119 39.071 39.000 -0.080 0.000 1.019 159 F HN -0.078 nan 8.300 nan 0.000 0.590 160 G N 0.886 109.809 108.800 0.204 0.000 2.787 160 G HA2 -0.214 3.747 3.960 0.000 0.000 0.685 160 G HA3 -0.214 3.747 3.960 0.000 0.000 0.685 160 G C 0.704 175.686 174.900 0.137 0.000 1.437 160 G CA -0.011 45.174 45.100 0.141 0.000 0.872 160 G HN 0.394 nan 8.290 nan 0.000 0.566 161 T N -2.320 112.288 114.554 0.090 0.000 3.067 161 T HA 0.359 4.709 4.350 0.000 0.000 0.257 161 T C 1.976 176.723 174.700 0.078 0.000 1.105 161 T CA 1.455 63.594 62.100 0.066 0.000 1.104 161 T CB 0.524 69.409 68.868 0.029 0.000 0.925 161 T HN 1.833 nan 8.240 nan 0.000 0.498 162 G N -0.159 108.695 108.800 0.090 0.000 3.324 162 G HA2 0.269 4.229 3.960 0.000 0.000 0.251 162 G HA3 0.269 4.229 3.960 0.000 0.000 0.251 162 G C 0.672 175.618 174.900 0.076 0.000 1.072 162 G CA -0.328 44.828 45.100 0.093 0.000 0.787 162 G HN 0.363 nan 8.290 nan 0.000 0.537 163 F N 3.052 122.970 119.950 -0.054 0.000 2.046 163 F HA 0.023 4.550 4.527 0.000 0.000 0.297 163 F C -0.288 175.373 175.800 -0.231 0.000 1.123 163 F CA 0.910 58.833 58.000 -0.129 0.000 1.199 163 F CB -0.921 38.009 39.000 -0.117 0.000 0.972 163 F HN 0.054 nan 8.300 nan 0.000 0.474 164 P HA -0.202 nan 4.420 nan 0.000 0.217 164 P C 1.429 178.219 177.300 -0.849 0.000 1.151 164 P CA 2.215 64.695 63.100 -1.034 0.000 0.849 164 P CB -0.334 30.814 31.700 -0.919 0.000 0.787 165 H N -2.507 116.354 119.070 -0.349 0.000 2.470 165 H HA 0.082 4.638 4.556 0.000 0.000 0.289 165 H C 1.919 177.150 175.328 -0.162 0.000 1.033 165 H CA 0.902 56.851 56.048 -0.166 0.000 1.331 165 H CB -0.457 29.214 29.762 -0.152 0.000 1.414 165 H HN 0.096 nan 8.280 nan 0.000 0.545 166 M N 0.859 120.352 119.600 -0.177 0.000 2.099 166 M HA -0.110 4.370 4.480 0.000 0.000 0.262 166 M C 2.526 178.678 176.300 -0.248 0.000 1.067 166 M CA 0.926 56.133 55.300 -0.155 0.000 1.124 166 M CB -0.885 31.648 32.600 -0.112 0.000 1.353 166 M HN 0.242 nan 8.290 nan 0.000 0.410 167 L N -0.419 120.488 121.223 -0.527 0.000 2.012 167 L HA -0.234 4.106 4.340 0.000 0.000 0.210 167 L C 1.989 178.593 176.870 -0.443 0.000 1.073 167 L CA 1.695 56.180 54.840 -0.591 0.000 0.748 167 L CB -0.450 40.951 42.059 -1.097 0.000 0.891 167 L HN 0.093 nan 8.230 nan 0.000 0.431 168 F N -1.139 118.676 119.950 -0.225 0.000 2.407 168 F HA -0.119 4.408 4.527 0.000 0.000 0.299 168 F C 2.246 178.021 175.800 -0.042 0.000 1.097 168 F CA 0.647 58.590 58.000 -0.095 0.000 1.422 168 F CB -0.456 38.483 39.000 -0.102 0.000 1.067 168 F HN 0.099 nan 8.300 nan 0.000 0.539 169 M N -0.687 118.954 119.600 0.068 0.000 2.156 169 M HA -0.090 4.390 4.480 0.000 0.000 0.264 169 M C 2.282 178.571 176.300 -0.019 0.000 1.067 169 M CA 1.134 56.455 55.300 0.035 0.000 1.131 169 M CB -1.030 31.574 32.600 0.006 0.000 1.368 169 M HN -0.037 nan 8.290 nan 0.000 0.416 170 V N -0.920 118.941 119.914 -0.088 0.000 2.809 170 V HA -0.164 3.956 4.120 0.000 0.000 0.256 170 V C 0.783 176.620 176.094 -0.428 0.000 1.080 170 V CA 1.123 63.282 62.300 -0.236 0.000 1.102 170 V CB -0.662 31.003 31.823 -0.263 0.000 0.705 170 V HN 0.391 nan 8.190 nan 0.000 0.475 171 H N -1.443 117.633 119.070 0.011 0.000 2.535 171 H HA 0.235 4.791 4.556 0.000 0.000 0.232 171 H C -1.909 173.572 175.328 0.255 0.000 1.405 171 H CA -1.450 54.668 56.048 0.117 0.000 1.224 171 H CB 0.826 30.594 29.762 0.011 0.000 1.763 171 H HN 0.290 nan 8.280 nan 0.000 0.529 172 P HA -0.233 nan 4.420 nan 0.000 0.217 172 P C 1.810 179.254 177.300 0.241 0.000 1.148 172 P CA 1.337 64.571 63.100 0.224 0.000 0.834 172 P CB 0.367 32.138 31.700 0.118 0.000 0.783 173 E N -1.096 119.254 120.200 0.250 0.000 2.265 173 E HA -0.204 4.146 4.350 0.000 0.000 0.196 173 E C 1.010 177.673 176.600 0.106 0.000 0.996 173 E CA 1.421 57.904 56.400 0.139 0.000 0.832 173 E CB -1.250 28.491 29.700 0.067 0.000 0.756 173 E HN 0.382 nan 8.360 nan 0.000 0.491 174 Y N 0.977 121.432 120.300 0.258 0.000 2.490 174 Y HA 0.163 4.713 4.550 0.000 0.000 0.281 174 Y C 1.044 177.146 175.900 0.337 0.000 1.174 174 Y CA -0.399 57.900 58.100 0.332 0.000 1.295 174 Y CB 0.049 38.748 38.460 0.397 0.000 1.062 174 Y HN -0.111 nan 8.280 nan 0.000 0.522 175 R N 2.960 123.623 120.500 0.273 0.000 2.402 175 R HA 0.127 4.467 4.340 0.000 0.000 0.331 175 R C -2.804 173.470 176.300 -0.042 0.000 1.040 175 R CA -1.701 54.346 56.100 -0.088 0.000 0.980 175 R CB -0.436 29.814 30.300 -0.083 0.000 0.967 175 R HN -0.030 nan 8.270 nan 0.000 0.440 176 P HA -0.035 nan 4.420 nan 0.000 0.265 176 P C -1.055 176.227 177.300 -0.030 0.000 1.187 176 P CA 0.169 63.264 63.100 -0.008 0.000 0.766 176 P CB 0.365 32.063 31.700 -0.003 0.000 0.820 177 K N 4.357 124.751 120.400 -0.010 0.000 2.310 177 K HA 0.199 4.519 4.320 0.000 0.000 0.290 177 K C 0.405 176.997 176.600 -0.013 0.000 1.077 177 K CA -0.242 56.036 56.287 -0.014 0.000 0.922 177 K CB 0.747 33.242 32.500 -0.008 0.000 1.057 177 K HN 0.541 nan 8.250 nan 0.000 0.479 178 R N 0.000 120.488 120.500 -0.020 0.000 2.786 178 R HA 0.000 4.340 4.340 0.000 0.000 0.208 178 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 178 R CB 0.000 30.287 30.300 -0.021 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535