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 1qf8_1_B DATA FIRST_RESID 6 DATA SEQUENCE EVSWISWFCG LRGNEFFCEV DEDYIQDKFN LTGLNEQVPH YRQALDXILD DATA SEQUENCE LEPXXXXXXX XNQSDLIEQA AEXLYGLIHA RYILTNRGIA QXLEKYQQGD DATA SEQUENCE FGYCPRVYCE NQPXLPIGLS DIPGEAXVKL YCPKCXDVYT PKSSRHHHTD DATA SEQUENCE GAYFGTGFPH XLFXVHPEYR P 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 0.000 176.605 176.600 0.009 0.000 1.382 6 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 6 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 7 V N 1.652 121.573 119.914 0.012 0.000 2.630 7 V HA 0.400 4.520 4.120 -0.000 0.000 0.305 7 V C 0.442 176.568 176.094 0.055 0.000 1.046 7 V CA -0.691 61.632 62.300 0.039 0.000 0.934 7 V CB 1.724 33.583 31.823 0.060 0.000 1.003 7 V HN 0.807 nan 8.190 nan 0.000 0.451 8 S N 2.469 118.216 115.700 0.077 0.000 2.579 8 S HA 0.012 4.482 4.470 -0.000 0.000 0.275 8 S C 0.591 175.292 174.600 0.169 0.000 1.345 8 S CA -0.098 58.171 58.200 0.114 0.000 1.031 8 S CB 0.339 63.606 63.200 0.112 0.000 0.892 8 S HN 0.859 nan 8.310 nan 0.000 0.529 9 W N 2.971 124.296 121.300 0.042 0.000 2.338 9 W HA -0.123 4.537 4.660 -0.000 0.000 0.304 9 W C 1.676 178.285 176.519 0.151 0.000 1.212 9 W CA 1.417 58.822 57.345 0.101 0.000 1.264 9 W CB -0.327 29.133 29.460 -0.000 0.000 1.142 9 W HN 0.764 nan 8.180 nan 0.000 0.512 10 I N 0.567 121.308 120.570 0.285 0.000 2.179 10 I HA -0.366 3.804 4.170 -0.000 0.000 0.242 10 I C 2.680 178.750 176.117 -0.079 0.000 1.088 10 I CA 1.838 63.157 61.300 0.032 0.000 1.357 10 I CB -0.935 37.160 38.000 0.158 0.000 1.051 10 I HN 0.038 nan 8.210 nan 0.000 0.409 11 S N 0.056 115.766 115.700 0.016 0.000 2.383 11 S HA -0.246 4.224 4.470 -0.000 0.000 0.227 11 S C 1.704 176.263 174.600 -0.068 0.000 1.026 11 S CA 0.766 58.963 58.200 -0.005 0.000 0.981 11 S CB -1.004 62.219 63.200 0.039 0.000 0.818 11 S HN 0.667 nan 8.310 nan 0.000 0.472 12 W N 2.005 123.160 121.300 -0.242 0.000 2.354 12 W HA -0.066 4.594 4.660 -0.000 0.000 0.315 12 W C 1.909 178.171 176.519 -0.428 0.000 1.206 12 W CA 1.106 58.267 57.345 -0.307 0.000 1.290 12 W CB -0.860 28.394 29.460 -0.343 0.000 1.152 12 W HN 0.246 nan 8.180 nan 0.000 0.489 13 F N 1.154 120.499 119.950 -1.007 0.000 2.095 13 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 13 F C 2.264 177.514 175.800 -0.916 0.000 1.104 13 F CA 2.597 59.751 58.000 -1.410 0.000 1.232 13 F CB -0.999 36.998 39.000 -1.672 0.000 0.987 13 F HN -0.104 nan 8.300 nan 0.000 0.475 14 C N 0.513 119.490 119.300 -0.538 0.000 2.432 14 C HA 0.030 4.490 4.460 -0.000 0.000 0.282 14 C C 2.821 177.616 174.990 -0.324 0.000 1.388 14 C CA 1.054 59.875 59.018 -0.328 0.000 1.777 14 C CB -1.954 25.774 27.740 -0.020 0.000 1.882 14 C HN 0.715 nan 8.230 nan 0.000 0.520 15 G N -0.341 108.221 108.800 -0.397 0.000 2.985 15 G HA2 0.239 4.199 3.960 -0.000 0.000 0.209 15 G HA3 0.239 4.199 3.960 -0.000 0.000 0.209 15 G C 0.517 175.184 174.900 -0.388 0.000 1.165 15 G CA -0.118 44.800 45.100 -0.305 0.000 0.776 15 G HN 0.452 nan 8.290 nan 0.000 0.541 16 L N 0.631 121.486 121.223 -0.612 0.000 2.439 16 L HA 0.244 4.584 4.340 -0.000 0.000 0.269 16 L C 1.185 177.824 176.870 -0.384 0.000 1.179 16 L CA -0.778 53.715 54.840 -0.578 0.000 0.828 16 L CB 0.712 42.264 42.059 -0.844 0.000 1.106 16 L HN 0.095 nan 8.230 nan 0.000 0.467 17 R N 1.611 121.939 120.500 -0.287 0.000 2.502 17 R HA 0.123 4.463 4.340 -0.000 0.000 0.292 17 R C 0.907 177.070 176.300 -0.228 0.000 0.998 17 R CA 1.093 57.061 56.100 -0.220 0.000 1.056 17 R CB 0.045 30.235 30.300 -0.183 0.000 0.939 17 R HN 0.914 nan 8.270 nan 0.000 0.411 18 G N 3.559 112.237 108.800 -0.205 0.000 2.213 18 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.236 18 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.236 18 G C 0.180 175.065 174.900 -0.025 0.000 0.991 18 G CA 0.146 45.149 45.100 -0.162 0.000 0.629 18 G HN 0.657 nan 8.290 nan 0.000 0.517 19 N N 0.814 119.457 118.700 -0.095 0.000 2.279 19 N HA 0.323 5.063 4.740 -0.000 0.000 0.226 19 N C 1.343 176.959 175.510 0.177 0.000 1.126 19 N CA 0.473 53.556 53.050 0.056 0.000 0.846 19 N CB 0.436 38.654 38.487 -0.447 0.000 1.050 19 N HN 0.496 nan 8.380 nan 0.000 0.502 20 E N -0.386 119.858 120.200 0.072 0.000 2.265 20 E HA -0.053 4.297 4.350 -0.000 0.000 0.196 20 E C 0.619 177.408 176.600 0.315 0.000 0.996 20 E CA 0.864 57.342 56.400 0.129 0.000 0.832 20 E CB -0.166 29.612 29.700 0.131 0.000 0.756 20 E HN 0.281 nan 8.360 nan 0.000 0.491 21 F N -0.572 119.460 119.950 0.136 0.000 2.710 21 F HA 0.148 4.674 4.527 -0.000 0.000 0.298 21 F C 0.449 176.501 175.800 0.420 0.000 1.137 21 F CA -0.402 57.743 58.000 0.241 0.000 1.444 21 F CB -0.697 38.237 39.000 -0.111 0.000 1.111 21 F HN -0.126 nan 8.300 nan 0.000 0.580 22 F N 0.341 120.613 119.950 0.537 0.000 2.399 22 F HA 0.283 4.810 4.527 -0.000 0.000 0.342 22 F C 1.074 177.119 175.800 0.408 0.000 1.106 22 F CA -1.261 56.946 58.000 0.344 0.000 1.196 22 F CB 0.416 39.523 39.000 0.178 0.000 1.163 22 F HN -0.065 nan 8.300 nan 0.000 0.547 23 C N 0.487 120.254 119.300 0.777 0.000 2.349 23 C HA 0.569 5.029 4.460 -0.000 0.000 0.361 23 C C -0.264 175.044 174.990 0.530 0.000 1.189 23 C CA -1.057 58.279 59.018 0.531 0.000 2.155 23 C CB 0.866 28.866 27.740 0.434 0.000 2.336 23 C HN 0.833 nan 8.230 nan 0.000 0.540 24 E N 1.172 121.592 120.200 0.366 0.000 2.052 24 E HA 0.361 4.711 4.350 -0.000 0.000 0.283 24 E C -0.511 176.218 176.600 0.215 0.000 1.071 24 E CA -0.263 56.325 56.400 0.314 0.000 0.851 24 E CB 1.204 31.024 29.700 0.201 0.000 1.066 24 E HN 0.548 nan 8.360 nan 0.000 0.396 25 V N 4.296 124.289 119.914 0.132 0.000 2.529 25 V HA -0.078 4.042 4.120 -0.000 0.000 0.292 25 V C 0.387 176.365 176.094 -0.194 0.000 1.028 25 V CA 0.018 62.039 62.300 -0.464 0.000 1.074 25 V CB 0.340 31.828 31.823 -0.557 0.000 0.958 25 V HN 0.618 nan 8.190 nan 0.000 0.481 26 D N 4.130 124.412 120.400 -0.196 0.000 2.455 26 D HA 0.033 4.672 4.640 -0.000 0.000 0.241 26 D C 1.213 177.558 176.300 0.075 0.000 1.138 26 D CA 0.159 54.193 54.000 0.057 0.000 0.877 26 D CB 0.922 41.832 40.800 0.183 0.000 1.187 26 D HN 0.623 nan 8.370 nan 0.000 0.451 27 E N 1.098 121.354 120.200 0.093 0.000 2.085 27 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 27 E C 1.280 177.939 176.600 0.098 0.000 0.994 27 E CA 1.229 57.682 56.400 0.088 0.000 0.801 27 E CB 0.160 29.905 29.700 0.074 0.000 0.743 27 E HN 0.531 nan 8.360 nan 0.000 0.453 28 D N -0.004 120.466 120.400 0.116 0.000 2.221 28 D HA -0.240 4.399 4.640 -0.000 0.000 0.204 28 D C 1.811 178.199 176.300 0.148 0.000 0.982 28 D CA 1.007 55.077 54.000 0.117 0.000 0.857 28 D CB -0.726 40.142 40.800 0.112 0.000 0.934 28 D HN 0.318 nan 8.370 nan 0.000 0.475 29 Y N 0.995 121.337 120.300 0.069 0.000 2.220 29 Y HA 0.022 4.572 4.550 -0.000 0.000 0.291 29 Y C 2.169 178.098 175.900 0.048 0.000 1.129 29 Y CA 1.262 59.416 58.100 0.091 0.000 1.161 29 Y CB -0.160 38.377 38.460 0.128 0.000 0.997 29 Y HN -0.086 nan 8.280 nan 0.000 0.522 30 I N 0.072 120.693 120.570 0.085 0.000 2.439 30 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 30 I C 1.961 178.050 176.117 -0.046 0.000 1.139 30 I CA 1.203 62.495 61.300 -0.015 0.000 1.438 30 I CB -0.426 37.593 38.000 0.031 0.000 1.085 30 I HN 0.294 nan 8.210 nan 0.000 0.427 31 Q N 0.000 119.796 119.800 -0.007 0.000 2.436 31 Q HA -0.109 4.231 4.340 -0.000 0.000 0.209 31 Q C 0.447 176.449 176.000 0.004 0.000 0.965 31 Q CA 0.468 56.269 55.803 -0.003 0.000 0.910 31 Q CB -0.047 28.704 28.738 0.021 0.000 0.980 31 Q HN 0.301 nan 8.270 nan 0.000 0.491 32 D N 1.213 121.607 120.400 -0.010 0.000 2.441 32 D HA 0.020 4.660 4.640 -0.000 0.000 0.221 32 D C 0.581 176.887 176.300 0.009 0.000 1.156 32 D CA 0.008 54.039 54.000 0.051 0.000 0.896 32 D CB 0.713 41.538 40.800 0.041 0.000 1.028 32 D HN -0.011 nan 8.370 nan 0.000 0.509 33 K N 2.818 123.206 120.400 -0.020 0.000 2.228 33 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 33 K C 1.154 177.600 176.600 -0.257 0.000 1.045 33 K CA 1.261 57.439 56.287 -0.182 0.000 0.931 33 K CB -0.060 32.251 32.500 -0.314 0.000 0.727 33 K HN 0.323 nan 8.250 nan 0.000 0.458 34 F N 1.113 121.018 119.950 -0.075 0.000 2.365 34 F HA -0.079 4.448 4.527 -0.000 0.000 0.300 34 F C 1.900 177.641 175.800 -0.098 0.000 1.090 34 F CA 0.624 58.582 58.000 -0.069 0.000 1.408 34 F CB -0.285 38.685 39.000 -0.051 0.000 1.060 34 F HN 0.100 nan 8.300 nan 0.000 0.534 35 N N 0.190 118.869 118.700 -0.035 0.000 2.409 35 N HA 0.025 4.765 4.740 -0.000 0.000 0.179 35 N C 1.522 176.950 175.510 -0.137 0.000 1.032 35 N CA 0.746 53.680 53.050 -0.192 0.000 0.898 35 N CB -0.034 38.021 38.487 -0.720 0.000 0.971 35 N HN 0.321 nan 8.380 nan 0.000 0.441 36 L N 0.625 121.783 121.223 -0.108 0.000 2.628 36 L HA 0.160 4.500 4.340 -0.000 0.000 0.229 36 L C 0.119 176.959 176.870 -0.049 0.000 1.137 36 L CA -0.030 54.786 54.840 -0.039 0.000 0.909 36 L CB -0.419 41.650 42.059 0.017 0.000 1.137 36 L HN -0.166 nan 8.230 nan 0.000 0.470 37 T N 1.261 115.773 114.554 -0.069 0.000 2.819 37 T HA 0.143 4.493 4.350 -0.000 0.000 0.282 37 T C 1.329 175.983 174.700 -0.077 0.000 1.013 37 T CA 1.302 63.351 62.100 -0.085 0.000 1.159 37 T CB 0.655 69.496 68.868 -0.046 0.000 1.007 37 T HN 0.674 nan 8.240 nan 0.000 0.514 38 G N 2.487 111.215 108.800 -0.121 0.000 2.253 38 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.251 38 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.251 38 G C 0.943 175.762 174.900 -0.135 0.000 0.998 38 G CA 0.299 45.333 45.100 -0.111 0.000 0.621 38 G HN 0.661 nan 8.290 nan 0.000 0.524 39 L N 1.809 122.945 121.223 -0.145 0.000 2.201 39 L HA -0.048 4.292 4.340 -0.000 0.000 0.212 39 L C 2.880 179.577 176.870 -0.288 0.000 1.105 39 L CA 1.507 56.281 54.840 -0.109 0.000 0.775 39 L CB -0.567 41.521 42.059 0.049 0.000 0.913 39 L HN 0.619 nan 8.230 nan 0.000 0.440 40 N N 0.183 118.448 118.700 -0.725 0.000 2.272 40 N HA -0.251 4.489 4.740 -0.000 0.000 0.185 40 N C 1.207 176.510 175.510 -0.345 0.000 1.014 40 N CA 1.316 53.776 53.050 -0.983 0.000 0.870 40 N CB -0.294 37.585 38.487 -1.013 0.000 0.975 40 N HN 0.461 nan 8.380 nan 0.000 0.433 41 E N 0.020 120.085 120.200 -0.224 0.000 2.479 41 E HA 0.052 4.401 4.350 -0.000 0.000 0.193 41 E C 0.824 177.390 176.600 -0.058 0.000 1.049 41 E CA 0.084 56.415 56.400 -0.115 0.000 0.870 41 E CB 0.233 29.875 29.700 -0.096 0.000 0.944 41 E HN 0.640 nan 8.360 nan 0.000 0.492 42 Q N 0.131 119.906 119.800 -0.041 0.000 2.281 42 Q HA 0.096 4.436 4.340 -0.000 0.000 0.215 42 Q C 0.528 176.556 176.000 0.047 0.000 0.867 42 Q CA 0.055 55.865 55.803 0.012 0.000 0.940 42 Q CB 1.475 30.230 28.738 0.028 0.000 1.111 42 Q HN 0.040 nan 8.270 nan 0.000 0.513 43 V N -2.409 117.538 119.914 0.055 0.000 3.049 43 V HA 0.669 4.789 4.120 -0.000 0.000 0.309 43 V C -2.877 173.257 176.094 0.065 0.000 1.148 43 V CA -2.528 59.822 62.300 0.083 0.000 0.990 43 V CB 1.929 33.827 31.823 0.124 0.000 1.039 43 V HN -0.121 nan 8.190 nan 0.000 0.430 44 P HA 0.382 nan 4.420 nan 0.000 0.278 44 P C -0.413 176.908 177.300 0.036 0.000 1.258 44 P CA 0.114 63.188 63.100 -0.042 0.000 0.811 44 P CB 0.186 31.833 31.700 -0.090 0.000 1.063 45 H N -0.988 118.108 119.070 0.042 0.000 2.557 45 H HA -0.225 4.331 4.556 -0.000 0.000 0.319 45 H C 0.946 176.287 175.328 0.022 0.000 1.102 45 H CA 0.678 56.739 56.048 0.021 0.000 1.126 45 H CB -2.039 27.715 29.762 -0.013 0.000 1.498 45 H HN 0.566 nan 8.280 nan 0.000 0.411 46 Y N 1.571 121.887 120.300 0.026 0.000 2.040 46 Y HA -0.337 4.213 4.550 -0.000 0.000 0.275 46 Y C 2.612 178.490 175.900 -0.035 0.000 1.171 46 Y CA 2.777 60.867 58.100 -0.017 0.000 1.123 46 Y CB -0.101 38.338 38.460 -0.035 0.000 0.963 46 Y HN 0.219 nan 8.280 nan 0.000 0.493 47 R N 0.407 120.899 120.500 -0.013 0.000 2.091 47 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 47 R C 2.002 178.188 176.300 -0.190 0.000 1.136 47 R CA 2.161 58.179 56.100 -0.137 0.000 0.959 47 R CB -0.566 29.738 30.300 0.007 0.000 0.856 47 R HN 0.457 nan 8.270 nan 0.000 0.437 48 Q N -0.606 119.122 119.800 -0.118 0.000 2.172 48 Q HA 0.144 4.483 4.340 -0.000 0.000 0.200 48 Q C 1.981 177.849 176.000 -0.221 0.000 0.964 48 Q CA 1.640 57.351 55.803 -0.153 0.000 0.855 48 Q CB -0.345 28.312 28.738 -0.135 0.000 0.918 48 Q HN 0.418 nan 8.270 nan 0.000 0.444 49 A N 0.339 123.024 122.820 -0.227 0.000 1.898 49 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 49 A C 1.966 179.295 177.584 -0.426 0.000 1.181 49 A CA 1.183 53.041 52.037 -0.299 0.000 0.620 49 A CB -0.644 18.224 19.000 -0.219 0.000 0.819 49 A HN 0.356 nan 8.150 nan 0.000 0.442 50 L N 0.221 121.158 121.223 -0.477 0.000 2.046 50 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 50 L C 0.485 177.144 176.870 -0.351 0.000 1.077 50 L CA 1.301 55.857 54.840 -0.474 0.000 0.747 50 L CB -0.768 40.918 42.059 -0.622 0.000 0.896 50 L HN 0.277 nan 8.230 nan 0.000 0.432 54 L N 2.125 123.244 121.223 -0.175 0.000 2.629 54 L HA 0.192 4.532 4.340 -0.000 0.000 0.230 54 L C -0.109 176.739 176.870 -0.036 0.000 1.151 54 L CA 0.312 55.112 54.840 -0.066 0.000 0.924 54 L CB -0.134 41.876 42.059 -0.082 0.000 1.137 54 L HN 0.215 nan 8.230 nan 0.000 0.457 55 D N 0.510 120.885 120.400 -0.041 0.000 2.837 55 D HA -0.187 4.453 4.640 -0.000 0.000 0.230 55 D C 0.044 176.320 176.300 -0.040 0.000 1.152 55 D CA 0.823 54.814 54.000 -0.015 0.000 0.736 55 D CB -1.221 39.598 40.800 0.031 0.000 1.084 55 D HN 0.300 nan 8.370 nan 0.000 0.429 56 L N 0.468 121.648 121.223 -0.072 0.000 2.375 56 L HA 0.225 4.565 4.340 -0.000 0.000 0.271 56 L C 1.279 178.106 176.870 -0.071 0.000 1.107 56 L CA -0.461 54.339 54.840 -0.067 0.000 0.806 56 L CB 1.007 43.018 42.059 -0.079 0.000 1.146 56 L HN -0.034 nan 8.230 nan 0.000 0.447 57 E N 2.975 123.142 120.200 -0.056 0.000 2.417 57 E HA 0.111 4.461 4.350 -0.000 0.000 0.261 57 E C -1.985 174.576 176.600 -0.065 0.000 1.000 57 E CA -1.229 55.138 56.400 -0.055 0.000 0.919 57 E CB 0.641 30.316 29.700 -0.042 0.000 0.955 57 E HN 0.318 nan 8.360 nan 0.000 0.455 68 Q N 1.314 121.109 119.800 -0.008 0.000 2.124 68 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 68 Q C 1.776 177.724 176.000 -0.087 0.000 0.977 68 Q CA 1.536 57.314 55.803 -0.042 0.000 0.850 68 Q CB -0.441 28.257 28.738 -0.067 0.000 0.901 68 Q HN 0.370 nan 8.270 nan 0.000 0.429 69 S N 0.829 116.491 115.700 -0.064 0.000 2.356 69 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 69 S C 1.628 176.209 174.600 -0.032 0.000 1.032 69 S CA 1.760 59.920 58.200 -0.066 0.000 1.005 69 S CB -0.225 62.946 63.200 -0.048 0.000 0.867 69 S HN 0.411 nan 8.310 nan 0.000 0.449 70 D N 0.473 120.872 120.400 -0.001 0.000 2.123 70 D HA -0.071 4.569 4.640 -0.000 0.000 0.196 70 D C 1.952 178.283 176.300 0.053 0.000 0.992 70 D CA 1.241 55.261 54.000 0.034 0.000 0.833 70 D CB -0.258 40.566 40.800 0.040 0.000 0.954 70 D HN 0.444 nan 8.370 nan 0.000 0.455 71 L N -0.020 121.232 121.223 0.049 0.000 2.141 71 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 71 L C 2.441 179.372 176.870 0.101 0.000 1.094 71 L CA 0.556 55.456 54.840 0.099 0.000 0.763 71 L CB -0.275 41.876 42.059 0.152 0.000 0.908 71 L HN 0.189 nan 8.230 nan 0.000 0.437 72 I N -0.412 120.151 120.570 -0.012 0.000 2.353 72 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 72 I C 2.333 178.440 176.117 -0.016 0.000 1.119 72 I CA 1.101 62.362 61.300 -0.065 0.000 1.417 72 I CB -0.197 37.681 38.000 -0.203 0.000 1.078 72 I HN 0.260 nan 8.210 nan 0.000 0.421 73 E N 0.564 120.779 120.200 0.025 0.000 2.077 73 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 73 E C 2.206 178.901 176.600 0.159 0.000 0.989 73 E CA 1.157 57.621 56.400 0.107 0.000 0.800 73 E CB -0.061 29.723 29.700 0.140 0.000 0.746 73 E HN 0.542 nan 8.360 nan 0.000 0.452 74 Q N -0.007 119.875 119.800 0.137 0.000 2.119 74 Q HA -0.096 4.244 4.340 -0.000 0.000 0.201 74 Q C 2.203 178.279 176.000 0.127 0.000 0.972 74 Q CA 1.160 57.055 55.803 0.155 0.000 0.847 74 Q CB -0.076 28.746 28.738 0.140 0.000 0.903 74 Q HN 0.233 nan 8.270 nan 0.000 0.433 75 A N 1.083 123.960 122.820 0.095 0.000 1.898 75 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 75 A C 2.292 179.867 177.584 -0.016 0.000 1.181 75 A CA 1.514 53.590 52.037 0.066 0.000 0.620 75 A CB -0.769 18.287 19.000 0.093 0.000 0.819 75 A HN 0.392 nan 8.150 nan 0.000 0.442 76 A N -0.010 122.761 122.820 -0.083 0.000 1.902 76 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 76 A C 1.408 178.881 177.584 -0.185 0.000 1.181 76 A CA 1.411 53.282 52.037 -0.276 0.000 0.623 76 A CB -0.501 18.201 19.000 -0.497 0.000 0.818 76 A HN 0.730 nan 8.150 nan 0.000 0.443 80 Y N 1.084 121.179 120.300 -0.342 0.000 2.224 80 Y HA 0.093 4.642 4.550 -0.000 0.000 0.289 80 Y C 2.030 177.725 175.900 -0.341 0.000 1.146 80 Y CA 2.536 60.435 58.100 -0.336 0.000 1.182 80 Y CB -0.444 37.751 38.460 -0.442 0.000 0.983 80 Y HN 0.234 nan 8.280 nan 0.000 0.524 81 G N 0.269 108.729 108.800 -0.566 0.000 2.418 81 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 81 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 81 G C 1.650 176.303 174.900 -0.412 0.000 1.158 81 G CA 1.257 45.800 45.100 -0.929 0.000 0.771 81 G HN 0.452 nan 8.290 nan 0.000 0.545 82 L N -0.037 121.035 121.223 -0.251 0.000 2.093 82 L HA 0.069 4.409 4.340 -0.000 0.000 0.208 82 L C 2.814 179.679 176.870 -0.007 0.000 1.085 82 L CA 0.426 55.277 54.840 0.019 0.000 0.755 82 L CB -0.304 41.796 42.059 0.070 0.000 0.904 82 L HN 0.193 nan 8.230 nan 0.000 0.435 83 I N -0.969 119.547 120.570 -0.089 0.000 2.252 83 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 83 I C 2.702 178.776 176.117 -0.072 0.000 1.102 83 I CA 1.140 62.414 61.300 -0.043 0.000 1.385 83 I CB -0.541 37.391 38.000 -0.112 0.000 1.064 83 I HN 0.360 nan 8.210 nan 0.000 0.414 84 H N 1.489 120.346 119.070 -0.356 0.000 2.352 84 H HA -0.190 4.366 4.556 -0.000 0.000 0.299 84 H C 2.199 177.425 175.328 -0.170 0.000 1.097 84 H CA 1.847 57.707 56.048 -0.313 0.000 1.311 84 H CB 0.242 29.797 29.762 -0.344 0.000 1.377 84 H HN 0.347 nan 8.280 nan 0.000 0.504 85 A N 1.301 124.089 122.820 -0.054 0.000 1.933 85 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 85 A C 2.619 180.177 177.584 -0.044 0.000 1.175 85 A CA 1.469 53.470 52.037 -0.059 0.000 0.628 85 A CB -0.411 18.627 19.000 0.065 0.000 0.814 85 A HN 0.457 nan 8.150 nan 0.000 0.444 86 R N -2.556 117.956 120.500 0.021 0.000 2.093 86 R HA -0.040 4.300 4.340 -0.000 0.000 0.224 86 R C 2.148 178.474 176.300 0.044 0.000 1.101 86 R CA 1.309 57.459 56.100 0.083 0.000 0.979 86 R CB -0.476 29.938 30.300 0.189 0.000 0.877 86 R HN 0.636 nan 8.270 nan 0.000 0.441 87 Y N 2.463 122.624 120.300 -0.231 0.000 2.224 87 Y HA -0.133 4.417 4.550 -0.000 0.000 0.289 87 Y C 1.903 177.561 175.900 -0.404 0.000 1.146 87 Y CA 1.387 59.166 58.100 -0.535 0.000 1.182 87 Y CB -0.104 37.945 38.460 -0.684 0.000 0.983 87 Y HN 0.044 nan 8.280 nan 0.000 0.524 88 I N -1.994 118.363 120.570 -0.355 0.000 3.550 88 I HA -0.022 4.148 4.170 -0.000 0.000 0.295 88 I C 0.838 176.900 176.117 -0.093 0.000 1.291 88 I CA 0.810 61.884 61.300 -0.376 0.000 1.298 88 I CB -0.450 37.135 38.000 -0.692 0.000 1.026 88 I HN 0.168 nan 8.210 nan 0.000 0.491 89 L N 1.219 122.388 121.223 -0.090 0.000 2.640 89 L HA 0.193 4.533 4.340 -0.000 0.000 0.230 89 L C 1.148 177.975 176.870 -0.071 0.000 1.123 89 L CA 0.021 54.855 54.840 -0.009 0.000 0.900 89 L CB -0.128 41.946 42.059 0.025 0.000 1.146 89 L HN 0.407 nan 8.230 nan 0.000 0.484 90 T N -4.482 109.965 114.554 -0.177 0.000 2.918 90 T HA 0.189 4.538 4.350 -0.000 0.000 0.283 90 T C 1.095 175.676 174.700 -0.198 0.000 1.001 90 T CA -0.641 61.353 62.100 -0.177 0.000 1.041 90 T CB 1.211 69.938 68.868 -0.235 0.000 1.028 90 T HN 0.034 nan 8.240 nan 0.000 0.511 91 N N 0.598 119.222 118.700 -0.126 0.000 2.104 91 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 91 N C 1.969 177.407 175.510 -0.119 0.000 1.024 91 N CA 1.228 54.225 53.050 -0.089 0.000 0.853 91 N CB -0.258 38.200 38.487 -0.049 0.000 1.008 91 N HN 0.555 nan 8.380 nan 0.000 0.424 92 R N 1.159 121.545 120.500 -0.191 0.000 2.073 92 R HA -0.042 4.298 4.340 -0.000 0.000 0.234 92 R C 2.258 178.344 176.300 -0.357 0.000 1.134 92 R CA 1.844 57.819 56.100 -0.209 0.000 0.952 92 R CB -1.131 29.067 30.300 -0.170 0.000 0.850 92 R HN 0.203 nan 8.270 nan 0.000 0.433 93 G N 0.463 108.798 108.800 -0.776 0.000 2.418 93 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 93 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 93 G C 1.584 176.321 174.900 -0.272 0.000 1.158 93 G CA 1.004 45.625 45.100 -0.798 0.000 0.771 93 G HN 0.356 nan 8.290 nan 0.000 0.545 94 I N 1.444 121.910 120.570 -0.174 0.000 2.208 94 I HA -0.209 3.960 4.170 -0.000 0.000 0.245 94 I C 3.289 179.385 176.117 -0.034 0.000 1.097 94 I CA 1.051 62.349 61.300 -0.004 0.000 1.363 94 I CB -0.208 37.801 38.000 0.016 0.000 1.051 94 I HN 0.244 nan 8.210 nan 0.000 0.413 95 A N -0.095 122.698 122.820 -0.046 0.000 1.933 95 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 95 A C 1.584 179.148 177.584 -0.034 0.000 1.175 95 A CA 1.031 53.031 52.037 -0.062 0.000 0.628 95 A CB -0.532 18.458 19.000 -0.017 0.000 0.814 95 A HN 0.431 nan 8.150 nan 0.000 0.444 99 E N 1.053 121.265 120.200 0.019 0.000 2.051 99 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 99 E C 1.810 178.441 176.600 0.052 0.000 0.991 99 E CA 2.208 58.630 56.400 0.036 0.000 0.799 99 E CB 0.011 29.732 29.700 0.034 0.000 0.748 99 E HN 0.530 nan 8.360 nan 0.000 0.449 100 K N -0.852 119.586 120.400 0.064 0.000 2.097 100 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 100 K C 2.236 178.776 176.600 -0.100 0.000 1.049 100 K CA 1.410 57.647 56.287 -0.083 0.000 0.933 100 K CB -0.457 31.935 32.500 -0.180 0.000 0.717 100 K HN 0.206 nan 8.250 nan 0.000 0.442 101 Y N 2.407 122.742 120.300 0.059 0.000 2.128 101 Y HA -0.265 4.285 4.550 -0.000 0.000 0.284 101 Y C 2.062 177.978 175.900 0.027 0.000 1.154 101 Y CA 1.656 59.843 58.100 0.146 0.000 1.149 101 Y CB -0.165 38.385 38.460 0.150 0.000 0.976 101 Y HN 0.085 nan 8.280 nan 0.000 0.505 102 Q N -0.385 119.462 119.800 0.078 0.000 2.226 102 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 102 Q C 1.891 177.880 176.000 -0.018 0.000 0.975 102 Q CA 1.633 57.446 55.803 0.017 0.000 0.866 102 Q CB -0.135 28.665 28.738 0.102 0.000 0.915 102 Q HN 0.668 nan 8.270 nan 0.000 0.440 103 Q N -0.969 118.807 119.800 -0.040 0.000 2.425 103 Q HA 0.095 4.435 4.340 -0.000 0.000 0.204 103 Q C 0.729 176.685 176.000 -0.072 0.000 0.933 103 Q CA 0.390 56.170 55.803 -0.038 0.000 0.939 103 Q CB 0.758 29.466 28.738 -0.049 0.000 1.044 103 Q HN 0.502 nan 8.270 nan 0.000 0.513 104 G N 1.638 110.318 108.800 -0.201 0.000 2.160 104 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.251 104 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.251 104 G C 0.161 174.824 174.900 -0.396 0.000 1.008 104 G CA 0.439 45.284 45.100 -0.426 0.000 0.724 104 G HN 0.301 nan 8.290 nan 0.000 0.514 105 D N -0.344 119.790 120.400 -0.442 0.000 2.221 105 D HA -0.032 4.608 4.640 -0.000 0.000 0.204 105 D C 1.837 177.846 176.300 -0.485 0.000 0.982 105 D CA 1.008 54.717 54.000 -0.484 0.000 0.857 105 D CB -0.220 40.167 40.800 -0.688 0.000 0.934 105 D HN 0.549 nan 8.370 nan 0.000 0.475 106 F N -0.280 119.536 119.950 -0.222 0.000 2.727 106 F HA 0.387 4.913 4.527 -0.000 0.000 0.302 106 F C 1.627 177.220 175.800 -0.345 0.000 1.097 106 F CA 0.230 57.942 58.000 -0.481 0.000 1.330 106 F CB -0.023 38.621 39.000 -0.592 0.000 1.084 106 F HN -0.071 nan 8.300 nan 0.000 0.578 107 G N -0.241 108.415 108.800 -0.241 0.000 2.710 107 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.668 107 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.668 107 G C -1.396 173.193 174.900 -0.519 0.000 1.320 107 G CA -1.204 43.743 45.100 -0.255 0.000 0.860 107 G HN 0.065 nan 8.290 nan 0.000 0.538 108 Y N -1.248 119.040 120.300 -0.021 0.000 2.524 108 Y HA 0.599 5.149 4.550 -0.000 0.000 0.344 108 Y C 1.196 177.028 175.900 -0.114 0.000 1.012 108 Y CA -0.567 57.497 58.100 -0.059 0.000 1.068 108 Y CB 1.556 39.977 38.460 -0.064 0.000 1.249 108 Y HN 0.905 nan 8.280 nan 0.000 0.468 109 C N 5.594 124.890 119.300 -0.005 0.000 2.596 109 C HA 0.070 4.530 4.460 -0.000 0.000 0.414 109 C C -0.618 174.246 174.990 -0.210 0.000 1.396 109 C CA -1.030 57.863 59.018 -0.209 0.000 1.698 109 C CB -0.063 27.574 27.740 -0.171 0.000 2.572 109 C HN 0.719 nan 8.230 nan 0.000 0.604 110 P HA -0.027 nan 4.420 nan 0.000 0.231 110 P C 0.176 177.373 177.300 -0.171 0.000 1.168 110 P CA 0.615 63.584 63.100 -0.218 0.000 0.779 110 P CB -0.011 31.562 31.700 -0.212 0.000 0.844 111 R N 0.272 120.661 120.500 -0.186 0.000 2.484 111 R HA 0.081 4.421 4.340 -0.000 0.000 0.293 111 R C 1.487 177.707 176.300 -0.134 0.000 1.023 111 R CA -0.353 55.690 56.100 -0.095 0.000 1.037 111 R CB 0.720 31.015 30.300 -0.010 0.000 0.951 111 R HN -0.082 nan 8.270 nan 0.000 0.418 112 V N 3.921 123.695 119.914 -0.232 0.000 2.287 112 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 112 V C 1.202 177.102 176.094 -0.323 0.000 1.053 112 V CA 1.740 63.825 62.300 -0.358 0.000 1.027 112 V CB -0.490 30.965 31.823 -0.612 0.000 0.646 112 V HN 0.718 nan 8.190 nan 0.000 0.447 113 Y N -1.696 118.598 120.300 -0.010 0.000 2.553 113 Y HA 0.023 4.573 4.550 -0.000 0.000 0.303 113 Y C 2.056 177.950 175.900 -0.010 0.000 1.194 113 Y CA -0.125 57.970 58.100 -0.009 0.000 1.305 113 Y CB -0.995 37.463 38.460 -0.002 0.000 1.045 113 Y HN 0.245 nan 8.280 nan 0.000 0.514 114 C N -0.395 118.949 119.300 0.073 0.000 2.906 114 C HA 0.081 4.541 4.460 -0.000 0.000 0.274 114 C C 0.712 175.718 174.990 0.027 0.000 1.257 114 C CA -0.235 58.810 59.018 0.045 0.000 1.695 114 C CB -1.266 26.480 27.740 0.010 0.000 1.958 114 C HN 0.554 nan 8.230 nan 0.000 0.619 115 E N 1.966 122.175 120.200 0.015 0.000 2.183 115 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 115 E C -0.206 176.381 176.600 -0.022 0.000 1.364 115 E CA 0.316 56.712 56.400 -0.006 0.000 0.700 115 E CB -1.586 28.124 29.700 0.016 0.000 1.106 115 E HN 0.687 nan 8.360 nan 0.000 0.347 116 N N -0.446 118.235 118.700 -0.032 0.000 2.721 116 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 116 N C 0.148 175.733 175.510 0.125 0.000 1.072 116 N CA 1.652 54.694 53.050 -0.013 0.000 0.710 116 N CB -0.624 37.744 38.487 -0.198 0.000 0.993 116 N HN 0.639 nan 8.380 nan 0.000 0.547 117 Q N 1.527 121.384 119.800 0.094 0.000 2.263 117 Q HA 0.159 4.498 4.340 -0.000 0.000 0.289 117 Q C -1.989 174.090 176.000 0.133 0.000 1.061 117 Q CA -0.495 55.372 55.803 0.106 0.000 0.927 117 Q CB 0.747 29.522 28.738 0.061 0.000 1.154 117 Q HN 0.247 nan 8.270 nan 0.000 0.378 121 P HA 0.380 nan 4.420 nan 0.000 0.275 121 P C -1.205 176.018 177.300 -0.128 0.000 1.228 121 P CA -0.087 62.667 63.100 -0.577 0.000 0.786 121 P CB 2.108 33.178 31.700 -1.051 0.000 0.927 122 I N 0.228 120.757 120.570 -0.068 0.000 2.841 122 I HA 0.570 4.740 4.170 -0.000 0.000 0.298 122 I C -0.677 175.485 176.117 0.074 0.000 1.304 122 I CA -0.860 60.485 61.300 0.074 0.000 1.019 122 I CB 2.349 40.383 38.000 0.057 0.000 1.282 122 I HN 0.427 nan 8.210 nan 0.000 0.432 123 G N 5.371 114.243 108.800 0.119 0.000 2.371 123 G HA2 0.482 4.442 3.960 -0.000 0.000 0.326 123 G HA3 0.482 4.442 3.960 -0.000 0.000 0.326 123 G C 0.248 175.179 174.900 0.053 0.000 1.127 123 G CA -0.522 44.637 45.100 0.099 0.000 0.885 123 G HN 0.679 nan 8.290 nan 0.000 0.477 124 L N 0.600 121.843 121.223 0.033 0.000 2.418 124 L HA 0.185 4.525 4.340 -0.000 0.000 0.218 124 L C 1.390 178.268 176.870 0.014 0.000 1.125 124 L CA 0.583 55.432 54.840 0.016 0.000 0.835 124 L CB 0.242 42.304 42.059 0.005 0.000 0.953 124 L HN 0.492 nan 8.230 nan 0.000 0.454 125 S N -1.576 114.137 115.700 0.022 0.000 2.564 125 S HA 0.270 4.740 4.470 -0.000 0.000 0.274 125 S C -0.333 174.287 174.600 0.033 0.000 1.124 125 S CA -0.725 57.487 58.200 0.020 0.000 0.869 125 S CB 1.648 64.854 63.200 0.011 0.000 1.105 125 S HN 0.046 nan 8.310 nan 0.000 0.472 126 D N 1.907 122.327 120.400 0.034 0.000 2.349 126 D HA 0.263 4.903 4.640 -0.000 0.000 0.214 126 D C -0.024 176.304 176.300 0.048 0.000 1.063 126 D CA 0.390 54.420 54.000 0.049 0.000 0.847 126 D CB 0.265 41.093 40.800 0.047 0.000 0.933 126 D HN 0.494 nan 8.370 nan 0.000 0.513 127 I N 2.380 122.969 120.570 0.032 0.000 2.315 127 I HA 0.198 4.368 4.170 -0.000 0.000 0.291 127 I C -2.287 173.842 176.117 0.020 0.000 1.006 127 I CA -2.035 59.284 61.300 0.032 0.000 1.265 127 I CB 1.463 39.477 38.000 0.024 0.000 1.387 127 I HN -0.421 nan 8.210 nan 0.000 0.475 128 P HA 0.089 nan 4.420 nan 0.000 0.269 128 P C 0.785 178.090 177.300 0.009 0.000 1.209 128 P CA 0.493 63.592 63.100 -0.003 0.000 0.776 128 P CB 0.677 32.428 31.700 0.085 0.000 0.876 129 G N 1.633 110.426 108.800 -0.012 0.000 2.176 129 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 129 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 129 G C 0.815 175.719 174.900 0.007 0.000 0.979 129 G CA 0.097 45.204 45.100 0.013 0.000 0.641 129 G HN 0.573 nan 8.290 nan 0.000 0.530 130 E N -0.447 119.751 120.200 -0.004 0.000 2.201 130 E HA 0.522 4.872 4.350 -0.000 0.000 0.193 130 E C 1.205 177.800 176.600 -0.008 0.000 0.957 130 E CA 0.879 57.278 56.400 -0.002 0.000 0.858 130 E CB 0.526 30.227 29.700 0.001 0.000 0.816 130 E HN 0.969 nan 8.360 nan 0.000 0.475 134 K N 4.581 124.985 120.400 0.007 0.000 2.316 134 K HA 0.780 5.100 4.320 -0.000 0.000 0.234 134 K C -1.183 175.422 176.600 0.008 0.000 1.054 134 K CA -0.679 55.630 56.287 0.038 0.000 0.879 134 K CB 1.936 34.460 32.500 0.040 0.000 1.252 134 K HN 0.654 nan 8.250 nan 0.000 0.471 135 L N 0.959 122.227 121.223 0.075 0.000 2.386 135 L HA 0.407 4.747 4.340 -0.000 0.000 0.271 135 L C -1.096 175.898 176.870 0.205 0.000 0.993 135 L CA -1.126 53.751 54.840 0.063 0.000 0.819 135 L CB 1.475 43.556 42.059 0.037 0.000 1.294 135 L HN 0.468 nan 8.230 nan 0.000 0.414 136 Y N 3.017 123.349 120.300 0.054 0.000 2.341 136 Y HA 0.462 5.012 4.550 -0.000 0.000 0.337 136 Y C -0.452 175.544 175.900 0.159 0.000 1.014 136 Y CA -0.884 57.281 58.100 0.108 0.000 1.111 136 Y CB 1.541 40.039 38.460 0.063 0.000 1.194 136 Y HN 0.648 nan 8.280 nan 0.000 0.462 137 C N 10.283 129.315 119.300 -0.447 0.000 2.255 137 C HA 0.473 4.933 4.460 -0.000 0.000 0.326 137 C C -1.303 173.256 174.990 -0.717 0.000 1.258 137 C CA -2.273 56.546 59.018 -0.331 0.000 1.676 137 C CB 0.422 28.118 27.740 -0.072 0.000 2.314 137 C HN 0.847 nan 8.230 nan 0.000 0.509 138 P HA -0.078 nan 4.420 nan 0.000 0.230 138 P C 1.054 178.225 177.300 -0.214 0.000 1.158 138 P CA 1.121 64.021 63.100 -0.333 0.000 0.769 138 P CB 0.190 31.701 31.700 -0.315 0.000 0.807 139 K N 0.154 120.473 120.400 -0.135 0.000 2.029 139 K HA -0.020 4.300 4.320 -0.000 0.000 0.205 139 K C 1.236 177.805 176.600 -0.053 0.000 1.042 139 K CA 0.932 57.181 56.287 -0.065 0.000 0.949 139 K CB -0.151 32.341 32.500 -0.014 0.000 0.740 139 K HN 0.253 nan 8.250 nan 0.000 0.442 143 V N -0.320 119.434 119.914 -0.266 0.000 2.513 143 V HA 0.827 4.946 4.120 -0.000 0.000 0.299 143 V C -1.105 174.739 176.094 -0.417 0.000 1.035 143 V CA -0.354 61.861 62.300 -0.141 0.000 0.889 143 V CB 1.144 32.977 31.823 0.018 0.000 0.988 143 V HN 0.463 nan 8.190 nan 0.000 0.440 144 Y N 0.600 120.921 120.300 0.035 0.000 2.570 144 Y HA 0.679 5.228 4.550 -0.000 0.000 0.345 144 Y C 0.751 176.673 175.900 0.036 0.000 1.014 144 Y CA -0.879 57.238 58.100 0.029 0.000 1.063 144 Y CB 2.225 40.702 38.460 0.029 0.000 1.272 144 Y HN 0.673 nan 8.280 nan 0.000 0.477 145 T N 4.100 118.773 114.554 0.199 0.000 2.832 145 T HA 0.281 4.631 4.350 -0.000 0.000 0.296 145 T C -2.496 172.330 174.700 0.209 0.000 0.968 145 T CA -1.215 60.960 62.100 0.125 0.000 1.107 145 T CB 0.492 69.383 68.868 0.038 0.000 0.916 145 T HN 0.213 nan 8.240 nan 0.000 0.517 146 P HA 0.047 nan 4.420 nan 0.000 0.264 146 P C 0.834 178.359 177.300 0.376 0.000 1.183 146 P CA -0.220 63.094 63.100 0.357 0.000 0.763 146 P CB 0.543 32.532 31.700 0.481 0.000 0.807 147 K N 0.693 121.253 120.400 0.265 0.000 2.211 147 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 147 K C 0.767 177.446 176.600 0.131 0.000 1.050 147 K CA 0.758 57.159 56.287 0.189 0.000 0.945 147 K CB -0.049 32.528 32.500 0.128 0.000 0.732 147 K HN 0.257 nan 8.250 nan 0.000 0.451 148 S N 1.161 116.924 115.700 0.105 0.000 2.457 148 S HA 0.111 4.581 4.470 -0.000 0.000 0.289 148 S C 0.902 175.221 174.600 -0.470 0.000 1.163 148 S CA -0.559 57.573 58.200 -0.113 0.000 1.078 148 S CB 1.449 64.576 63.200 -0.121 0.000 0.987 148 S HN 0.417 nan 8.310 nan 0.000 0.482 149 S N 5.132 120.477 115.700 -0.592 0.000 2.469 149 S HA -0.182 4.288 4.470 -0.000 0.000 0.238 149 S C 1.738 176.043 174.600 -0.492 0.000 0.998 149 S CA 0.911 58.575 58.200 -0.893 0.000 0.957 149 S CB -0.498 62.502 63.200 -0.333 0.000 0.764 149 S HN 0.905 nan 8.310 nan 0.000 0.514 150 R N 0.679 120.916 120.500 -0.438 0.000 2.241 150 R HA -0.035 4.304 4.340 -0.000 0.000 0.224 150 R C 1.191 177.266 176.300 -0.374 0.000 1.101 150 R CA 1.767 57.628 56.100 -0.399 0.000 0.995 150 R CB -0.821 29.172 30.300 -0.512 0.000 0.870 150 R HN 0.628 nan 8.270 nan 0.000 0.463 151 H N -0.990 117.985 119.070 -0.158 0.000 2.586 151 H HA 0.193 4.749 4.556 -0.000 0.000 0.273 151 H C 0.539 175.945 175.328 0.130 0.000 0.997 151 H CA -0.068 55.916 56.048 -0.108 0.000 1.177 151 H CB 0.344 29.965 29.762 -0.234 0.000 1.471 151 H HN 0.447 nan 8.280 nan 0.000 0.538 152 H N -0.553 118.573 119.070 0.093 0.000 2.553 152 H HA -0.002 4.554 4.556 -0.000 0.000 0.269 152 H C 0.467 175.635 175.328 -0.268 0.000 1.011 152 H CA 0.361 56.386 56.048 -0.038 0.000 1.150 152 H CB 0.356 30.076 29.762 -0.070 0.000 1.339 152 H HN 0.522 nan 8.280 nan 0.000 0.604 153 H N -1.094 118.081 119.070 0.175 0.000 2.767 153 H HA 0.159 4.715 4.556 -0.000 0.000 0.260 153 H C -0.169 175.262 175.328 0.172 0.000 1.172 153 H CA -0.141 55.991 56.048 0.140 0.000 1.048 153 H CB 0.892 30.718 29.762 0.107 0.000 1.697 153 H HN -0.008 nan 8.280 nan 0.000 0.606 154 T N 1.300 116.004 114.554 0.250 0.000 2.733 154 T HA 0.032 4.382 4.350 -0.000 0.000 0.294 154 T C -0.089 174.753 174.700 0.236 0.000 0.956 154 T CA -0.649 61.647 62.100 0.326 0.000 0.987 154 T CB 1.060 70.114 68.868 0.310 0.000 0.920 154 T HN 0.248 nan 8.240 nan 0.000 0.470 155 D N 2.496 122.996 120.400 0.167 0.000 2.417 155 D HA 0.069 4.709 4.640 -0.000 0.000 0.250 155 D C 1.397 177.693 176.300 -0.006 0.000 1.166 155 D CA 0.122 54.059 54.000 -0.106 0.000 0.881 155 D CB 1.299 41.745 40.800 -0.589 0.000 1.164 155 D HN 0.699 nan 8.370 nan 0.000 0.467 156 G N 2.965 111.790 108.800 0.041 0.000 2.471 156 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 156 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 156 G C 1.364 176.365 174.900 0.169 0.000 1.125 156 G CA 0.760 45.955 45.100 0.159 0.000 0.775 156 G HN 0.589 nan 8.290 nan 0.000 0.548 157 A N 0.032 122.846 122.820 -0.010 0.000 2.121 157 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 157 A C 1.805 179.497 177.584 0.179 0.000 1.154 157 A CA 0.743 52.799 52.037 0.033 0.000 0.679 157 A CB -0.398 18.582 19.000 -0.033 0.000 0.795 157 A HN 0.383 nan 8.150 nan 0.000 0.458 158 Y N -2.149 118.239 120.300 0.148 0.000 2.529 158 Y HA 0.207 4.757 4.550 -0.000 0.000 0.290 158 Y C 1.140 176.770 175.900 -0.449 0.000 1.177 158 Y CA -0.441 57.633 58.100 -0.043 0.000 1.305 158 Y CB -0.600 37.903 38.460 0.072 0.000 1.047 158 Y HN 0.401 nan 8.280 nan 0.000 0.522 159 F N -1.096 118.965 119.950 0.185 0.000 2.577 159 F HA 0.520 5.047 4.527 -0.000 0.000 0.276 159 F C 1.443 177.273 175.800 0.049 0.000 1.032 159 F CA 0.408 58.431 58.000 0.037 0.000 1.297 159 F CB -0.008 38.969 39.000 -0.040 0.000 1.061 159 F HN -0.109 nan 8.300 nan 0.000 0.680 160 G N 0.220 109.160 108.800 0.233 0.000 2.692 160 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.686 160 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.686 160 G C 0.409 175.396 174.900 0.144 0.000 1.243 160 G CA -0.220 44.976 45.100 0.160 0.000 0.782 160 G HN 0.067 nan 8.290 nan 0.000 0.625 161 T N 0.389 114.995 114.554 0.087 0.000 2.915 161 T HA 0.129 4.479 4.350 -0.000 0.000 0.269 161 T C 2.176 176.887 174.700 0.019 0.000 1.071 161 T CA 2.576 64.701 62.100 0.042 0.000 1.132 161 T CB -0.236 68.645 68.868 0.021 0.000 0.878 161 T HN 1.543 nan 8.240 nan 0.000 0.479 162 G N -0.568 108.262 108.800 0.050 0.000 3.453 162 G HA2 0.180 4.140 3.960 -0.000 0.000 0.263 162 G HA3 0.180 4.140 3.960 -0.000 0.000 0.263 162 G C 0.884 175.822 174.900 0.063 0.000 1.060 162 G CA -0.342 44.779 45.100 0.035 0.000 0.793 162 G HN 0.422 nan 8.290 nan 0.000 0.532 163 F N 2.851 122.777 119.950 -0.041 0.000 2.075 163 F HA 0.073 4.600 4.527 -0.000 0.000 0.297 163 F C -0.296 175.422 175.800 -0.135 0.000 1.113 163 F CA 0.748 58.700 58.000 -0.080 0.000 1.218 163 F CB -0.783 38.178 39.000 -0.065 0.000 0.984 163 F HN 0.054 nan 8.300 nan 0.000 0.472 164 P HA -0.195 nan 4.420 nan 0.000 0.215 164 P C 0.684 177.757 177.300 -0.380 0.000 1.153 164 P CA 1.433 64.123 63.100 -0.683 0.000 0.853 164 P CB -0.426 31.029 31.700 -0.408 0.000 0.788 171 H N 1.950 121.007 119.070 -0.021 0.000 2.336 171 H HA 0.298 4.854 4.556 -0.000 0.000 0.230 171 H C -1.919 173.552 175.328 0.239 0.000 1.426 171 H CA -1.190 54.922 56.048 0.106 0.000 1.359 171 H CB 1.216 31.002 29.762 0.039 0.000 1.555 171 H HN 0.331 nan 8.280 nan 0.000 0.512 172 P HA -0.145 nan 4.420 nan 0.000 0.222 172 P C 0.812 178.233 177.300 0.201 0.000 1.147 172 P CA 0.937 64.155 63.100 0.196 0.000 0.790 172 P CB 0.588 32.335 31.700 0.079 0.000 0.780 173 E N -0.777 119.540 120.200 0.195 0.000 2.267 173 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 173 E C 1.424 178.023 176.600 -0.001 0.000 0.998 173 E CA 1.099 57.532 56.400 0.056 0.000 0.830 173 E CB -0.980 28.707 29.700 -0.021 0.000 0.751 173 E HN 0.461 nan 8.360 nan 0.000 0.491 174 Y N 0.110 120.550 120.300 0.233 0.000 2.511 174 Y HA 0.135 4.685 4.550 -0.000 0.000 0.279 174 Y C 0.631 176.684 175.900 0.254 0.000 1.157 174 Y CA 0.051 58.340 58.100 0.316 0.000 1.300 174 Y CB 0.267 38.988 38.460 0.435 0.000 1.052 174 Y HN -0.225 nan 8.280 nan 0.000 0.529 175 R N 1.481 122.083 120.500 0.171 0.000 2.298 175 R HA 0.183 4.523 4.340 -0.000 0.000 0.310 175 R C -2.119 174.144 176.300 -0.062 0.000 1.068 175 R CA -1.518 54.484 56.100 -0.162 0.000 0.957 175 R CB 0.247 30.405 30.300 -0.236 0.000 1.003 175 R HN 0.074 nan 8.270 nan 0.000 0.454 176 P HA 0.000 nan 4.420 nan 0.000 0.216 176 P CA 0.000 63.083 63.100 -0.029 0.000 0.800 176 P CB 0.000 31.688 31.700 -0.020 0.000 0.726