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 1fsr_1_B DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ SHLHMGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.380 175.328 0.087 0.000 0.993 3 H CA 0.000 56.071 56.048 0.038 0.000 1.023 3 H CB 0.000 29.775 29.762 0.022 0.000 1.292 4 H N 3.807 122.761 119.070 -0.194 0.000 2.871 4 H HA 0.174 4.730 4.556 -0.000 0.000 0.355 4 H C 0.517 175.733 175.328 -0.186 0.000 1.092 4 H CA 0.297 56.142 56.048 -0.338 0.000 1.420 4 H CB 0.023 29.485 29.762 -0.499 0.000 1.400 4 H HN 0.455 nan 8.280 nan 0.000 0.604 5 W N 3.459 124.617 121.300 -0.236 0.000 2.073 5 W HA 0.421 5.081 4.660 -0.000 0.000 0.358 5 W C -0.224 176.104 176.519 -0.319 0.000 1.321 5 W CA -0.020 57.187 57.345 -0.230 0.000 1.317 5 W CB -0.426 28.770 29.460 -0.440 0.000 1.226 5 W HN 0.712 nan 8.180 nan 0.000 0.622 6 G N 0.365 109.342 108.800 0.295 0.000 2.529 6 G HA2 0.340 4.300 3.960 -0.000 0.000 0.238 6 G HA3 0.340 4.300 3.960 -0.000 0.000 0.238 6 G C -1.719 173.130 174.900 -0.085 0.000 1.207 6 G CA -0.669 44.392 45.100 -0.066 0.000 0.928 6 G HN 0.470 nan 8.290 nan 0.000 0.495 7 Y N 0.833 121.142 120.300 0.014 0.000 2.675 7 Y HA 0.469 5.019 4.550 -0.000 0.000 0.248 7 Y C 1.553 177.378 175.900 -0.125 0.000 1.161 7 Y CA -0.181 57.898 58.100 -0.034 0.000 1.203 7 Y CB 0.994 39.435 38.460 -0.031 0.000 1.262 7 Y HN 0.679 nan 8.280 nan 0.000 0.544 8 G N 0.171 108.951 108.800 -0.034 0.000 2.563 8 G HA2 0.146 4.105 3.960 -0.000 0.000 0.283 8 G HA3 0.146 4.105 3.960 -0.000 0.000 0.283 8 G C 0.837 175.673 174.900 -0.107 0.000 1.309 8 G CA -0.286 44.763 45.100 -0.085 0.000 1.022 8 G HN 0.092 nan 8.290 nan 0.000 0.501 9 K N -1.098 119.177 120.400 -0.208 0.000 2.155 9 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 9 K C 1.864 178.437 176.600 -0.046 0.000 1.052 9 K CA 1.529 57.721 56.287 -0.159 0.000 0.948 9 K CB -0.355 31.990 32.500 -0.258 0.000 0.728 9 K HN 0.693 nan 8.250 nan 0.000 0.448 10 H N -1.218 117.797 119.070 -0.091 0.000 2.539 10 H HA 0.151 4.707 4.556 -0.000 0.000 0.269 10 H C 0.166 175.245 175.328 -0.415 0.000 0.980 10 H CA 0.415 56.310 56.048 -0.256 0.000 1.152 10 H CB 0.264 29.947 29.762 -0.130 0.000 1.407 10 H HN 0.328 nan 8.280 nan 0.000 0.564 11 N N -0.377 118.252 118.700 -0.117 0.000 2.110 11 N HA 0.050 4.790 4.740 -0.000 0.000 0.230 11 N C 0.570 176.171 175.510 0.151 0.000 1.353 11 N CA 0.134 53.187 53.050 0.004 0.000 0.807 11 N CB -0.239 38.281 38.487 0.055 0.000 1.244 11 N HN 0.127 nan 8.380 nan 0.000 0.504 12 G N 1.500 110.318 108.800 0.030 0.000 2.683 12 G HA2 0.293 4.252 3.960 -0.000 0.000 0.260 12 G HA3 0.293 4.252 3.960 -0.000 0.000 0.260 12 G C -1.393 173.166 174.900 -0.569 0.000 1.238 12 G CA -0.889 44.133 45.100 -0.129 0.000 0.934 12 G HN -0.078 nan 8.290 nan 0.000 0.534 13 P HA -0.215 nan 4.420 nan 0.000 0.219 13 P C 1.701 178.515 177.300 -0.810 0.000 1.158 13 P CA 1.814 63.826 63.100 -1.813 0.000 0.895 13 P CB 0.087 31.122 31.700 -1.109 0.000 0.792 14 E N -1.625 118.338 120.200 -0.395 0.000 2.533 14 E HA -0.209 4.141 4.350 -0.000 0.000 0.201 14 E C 1.127 177.675 176.600 -0.087 0.000 1.097 14 E CA 1.165 57.455 56.400 -0.184 0.000 0.887 14 E CB -0.825 28.776 29.700 -0.165 0.000 0.855 14 E HN 0.462 nan 8.360 nan 0.000 0.540 15 H N -1.533 117.526 119.070 -0.017 0.000 2.800 15 H HA 0.044 4.600 4.556 -0.000 0.000 0.257 15 H C 0.982 176.437 175.328 0.211 0.000 0.967 15 H CA 0.150 56.270 56.048 0.119 0.000 1.192 15 H CB -0.032 29.799 29.762 0.115 0.000 1.441 15 H HN 0.163 nan 8.280 nan 0.000 0.461 16 W N 2.461 123.874 121.300 0.188 0.000 2.292 16 W HA -0.222 4.438 4.660 -0.000 0.000 0.304 16 W C 2.548 179.160 176.519 0.155 0.000 1.228 16 W CA 1.566 59.006 57.345 0.158 0.000 1.241 16 W CB -1.370 28.120 29.460 0.050 0.000 1.142 16 W HN 0.526 nan 8.180 nan 0.000 0.520 17 H N 0.117 119.365 119.070 0.297 0.000 2.489 17 H HA -0.083 4.472 4.556 -0.000 0.000 0.295 17 H C 1.530 176.929 175.328 0.118 0.000 1.082 17 H CA 1.699 57.855 56.048 0.180 0.000 1.295 17 H CB -0.541 29.277 29.762 0.094 0.000 1.380 17 H HN 0.179 nan 8.280 nan 0.000 0.548 18 K N 0.127 120.210 120.400 -0.528 0.000 2.155 18 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 18 K C 1.417 177.900 176.600 -0.195 0.000 1.052 18 K CA 1.203 57.250 56.287 -0.400 0.000 0.948 18 K CB 0.326 32.628 32.500 -0.330 0.000 0.728 18 K HN 0.316 nan 8.250 nan 0.000 0.448 19 D N -0.761 119.535 120.400 -0.173 0.000 2.338 19 D HA 0.047 4.687 4.640 -0.000 0.000 0.208 19 D C -0.350 175.471 176.300 -0.798 0.000 0.997 19 D CA 0.670 54.400 54.000 -0.450 0.000 0.880 19 D CB 0.522 41.041 40.800 -0.468 0.000 0.980 19 D HN 0.017 nan 8.370 nan 0.000 0.509 20 F N 0.212 120.158 119.950 -0.006 0.000 2.691 20 F HA 0.302 4.829 4.527 -0.000 0.000 0.371 20 F C -1.895 173.932 175.800 0.045 0.000 1.159 20 F CA -1.946 56.048 58.000 -0.010 0.000 1.174 20 F CB 1.941 40.897 39.000 -0.074 0.000 1.419 20 F HN -0.262 nan 8.300 nan 0.000 0.514 21 P HA -0.206 nan 4.420 nan 0.000 0.220 21 P C 1.824 179.209 177.300 0.142 0.000 1.144 21 P CA 1.070 64.250 63.100 0.133 0.000 0.800 21 P CB 0.312 32.056 31.700 0.074 0.000 0.772 22 I N -0.667 119.993 120.570 0.150 0.000 3.176 22 I HA -0.043 4.127 4.170 -0.000 0.000 0.275 22 I C 1.831 178.024 176.117 0.128 0.000 1.298 22 I CA 0.179 61.550 61.300 0.119 0.000 1.445 22 I CB -1.038 37.023 38.000 0.101 0.000 1.075 22 I HN -0.161 nan 8.210 nan 0.000 0.482 23 A N -0.034 122.893 122.820 0.179 0.000 2.125 23 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 23 A C 1.827 179.487 177.584 0.128 0.000 1.156 23 A CA 1.183 53.332 52.037 0.187 0.000 0.671 23 A CB -0.401 18.774 19.000 0.291 0.000 0.794 23 A HN 0.428 nan 8.150 nan 0.000 0.459 24 K N 0.039 120.501 120.400 0.104 0.000 2.514 24 K HA 0.209 4.528 4.320 -0.000 0.000 0.207 24 K C 0.895 177.525 176.600 0.050 0.000 1.035 24 K CA 0.306 56.625 56.287 0.053 0.000 1.113 24 K CB 0.471 32.985 32.500 0.023 0.000 0.846 24 K HN 0.315 nan 8.250 nan 0.000 0.491 25 G N 1.470 110.310 108.800 0.066 0.000 2.527 25 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.279 25 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.279 25 G C 0.610 175.543 174.900 0.055 0.000 1.374 25 G CA -0.185 44.952 45.100 0.061 0.000 1.053 25 G HN 0.097 nan 8.290 nan 0.000 0.539 26 E N -0.549 119.686 120.200 0.058 0.000 2.452 26 E HA 0.030 4.380 4.350 -0.000 0.000 0.197 26 E C 0.685 177.333 176.600 0.079 0.000 1.022 26 E CA 0.299 56.734 56.400 0.057 0.000 0.890 26 E CB 0.502 30.233 29.700 0.051 0.000 0.918 26 E HN 0.515 nan 8.360 nan 0.000 0.496 27 R N 1.071 121.631 120.500 0.099 0.000 2.653 27 R HA 0.277 4.617 4.340 -0.000 0.000 0.269 27 R C -0.101 176.301 176.300 0.169 0.000 1.603 27 R CA -0.303 55.885 56.100 0.146 0.000 1.671 27 R CB 0.770 31.158 30.300 0.148 0.000 1.300 27 R HN -0.172 nan 8.270 nan 0.000 0.668 28 Q N 0.724 120.612 119.800 0.146 0.000 2.214 28 Q HA 0.508 4.848 4.340 -0.000 0.000 0.251 28 Q C -0.272 175.822 176.000 0.156 0.000 0.936 28 Q CA -0.328 55.561 55.803 0.143 0.000 0.894 28 Q CB 2.344 31.140 28.738 0.097 0.000 1.252 28 Q HN 0.282 nan 8.270 nan 0.000 0.448 29 S N 1.951 117.738 115.700 0.145 0.000 2.600 29 S HA 0.680 5.150 4.470 -0.000 0.000 0.300 29 S C -2.365 172.199 174.600 -0.060 0.000 1.087 29 S CA -1.145 57.062 58.200 0.013 0.000 0.965 29 S CB 2.029 65.222 63.200 -0.012 0.000 1.089 29 S HN 0.445 nan 8.310 nan 0.000 0.496 30 P HA 0.530 nan 4.420 nan 0.000 0.282 30 P C -0.972 176.093 177.300 -0.392 0.000 1.287 30 P CA -0.469 62.218 63.100 -0.687 0.000 0.792 30 P CB 0.688 31.852 31.700 -0.894 0.000 1.163 31 V N -4.105 115.548 119.914 -0.435 0.000 3.160 31 V HA 0.592 4.712 4.120 -0.000 0.000 0.310 31 V C -0.915 175.071 176.094 -0.181 0.000 1.181 31 V CA -1.089 61.050 62.300 -0.269 0.000 1.047 31 V CB 1.510 33.101 31.823 -0.386 0.000 1.068 31 V HN 0.455 nan 8.190 nan 0.000 0.441 32 D N 0.627 120.933 120.400 -0.156 0.000 2.225 32 D HA 0.503 5.143 4.640 -0.000 0.000 0.248 32 D C -0.468 175.716 176.300 -0.193 0.000 1.096 32 D CA -0.291 53.632 54.000 -0.128 0.000 0.863 32 D CB 1.106 41.843 40.800 -0.105 0.000 1.156 32 D HN 0.656 nan 8.370 nan 0.000 0.450 33 I N 3.386 123.815 120.570 -0.236 0.000 2.301 33 I HA 0.124 4.294 4.170 -0.000 0.000 0.292 33 I C 0.014 175.910 176.117 -0.368 0.000 1.046 33 I CA -0.452 60.605 61.300 -0.406 0.000 1.282 33 I CB 1.004 38.575 38.000 -0.716 0.000 1.409 33 I HN 0.375 nan 8.210 nan 0.000 0.484 34 D N 5.547 125.781 120.400 -0.278 0.000 2.441 34 D HA 0.023 4.662 4.640 -0.000 0.000 0.221 34 D C 1.522 177.697 176.300 -0.208 0.000 1.156 34 D CA -0.194 53.700 54.000 -0.177 0.000 0.896 34 D CB 1.104 41.845 40.800 -0.099 0.000 1.028 34 D HN 0.679 nan 8.370 nan 0.000 0.509 35 T N 0.997 115.408 114.554 -0.238 0.000 2.869 35 T HA -0.217 4.133 4.350 -0.000 0.000 0.270 35 T C 1.052 175.506 174.700 -0.410 0.000 1.082 35 T CA 1.156 63.090 62.100 -0.276 0.000 1.123 35 T CB -0.215 68.514 68.868 -0.231 0.000 0.856 35 T HN 0.478 nan 8.240 nan 0.000 0.499 36 H N -0.556 118.518 119.070 0.006 0.000 2.486 36 H HA 0.374 4.930 4.556 -0.000 0.000 0.284 36 H C 0.988 176.315 175.328 -0.002 0.000 1.103 36 H CA 0.019 56.077 56.048 0.017 0.000 1.089 36 H CB 0.730 30.503 29.762 0.018 0.000 1.603 36 H HN 0.378 nan 8.280 nan 0.000 0.557 37 T N -0.538 114.028 114.554 0.019 0.000 3.075 37 T HA 0.247 4.597 4.350 -0.000 0.000 0.251 37 T C 1.089 175.781 174.700 -0.014 0.000 0.979 37 T CA 0.265 62.366 62.100 0.002 0.000 1.033 37 T CB 0.442 69.294 68.868 -0.027 0.000 1.104 37 T HN 0.366 nan 8.240 nan 0.000 0.473 38 A N 2.827 125.618 122.820 -0.048 0.000 2.483 38 A HA 0.491 4.811 4.320 -0.000 0.000 0.238 38 A C 0.197 177.786 177.584 0.009 0.000 1.070 38 A CA 0.074 52.100 52.037 -0.017 0.000 0.770 38 A CB 0.008 18.990 19.000 -0.029 0.000 1.008 38 A HN 0.529 nan 8.150 nan 0.000 0.497 39 K N 1.757 122.167 120.400 0.016 0.000 2.426 39 K HA 0.434 4.754 4.320 -0.000 0.000 0.251 39 K C -1.103 175.488 176.600 -0.015 0.000 0.941 39 K CA -0.750 55.543 56.287 0.010 0.000 0.808 39 K CB 1.177 33.690 32.500 0.022 0.000 1.265 39 K HN 0.561 nan 8.250 nan 0.000 0.432 40 Y N 1.976 122.192 120.300 -0.140 0.000 2.712 40 Y HA 0.004 4.554 4.550 -0.000 0.000 0.333 40 Y C -0.574 175.266 175.900 -0.101 0.000 1.225 40 Y CA 0.663 58.658 58.100 -0.174 0.000 1.499 40 Y CB 0.668 39.037 38.460 -0.151 0.000 1.288 40 Y HN 0.750 nan 8.280 nan 0.000 0.575 41 D N 8.798 128.700 120.400 -0.830 0.000 2.446 41 D HA 0.263 4.903 4.640 -0.000 0.000 0.251 41 D C -1.978 173.814 176.300 -0.847 0.000 1.137 41 D CA -2.396 51.224 54.000 -0.634 0.000 0.890 41 D CB 1.376 41.995 40.800 -0.301 0.000 1.071 41 D HN 0.377 nan 8.370 nan 0.000 0.528 42 P HA -0.159 nan 4.420 nan 0.000 0.222 42 P C 1.095 178.278 177.300 -0.195 0.000 1.142 42 P CA 0.753 63.605 63.100 -0.414 0.000 0.788 42 P CB 0.244 31.887 31.700 -0.096 0.000 0.767 43 S N -1.319 114.272 115.700 -0.181 0.000 2.528 43 S HA 0.030 4.500 4.470 -0.000 0.000 0.219 43 S C 0.954 175.508 174.600 -0.075 0.000 0.985 43 S CA -0.272 57.872 58.200 -0.093 0.000 0.914 43 S CB -1.019 62.140 63.200 -0.068 0.000 0.776 43 S HN 0.027 nan 8.310 nan 0.000 0.526 44 L N 2.932 124.090 121.223 -0.110 0.000 2.455 44 L HA 0.201 4.541 4.340 -0.000 0.000 0.272 44 L C 0.690 177.554 176.870 -0.010 0.000 1.174 44 L CA -0.198 54.616 54.840 -0.043 0.000 0.869 44 L CB 0.430 42.462 42.059 -0.046 0.000 1.130 44 L HN 0.231 nan 8.230 nan 0.000 0.474 45 K N 3.774 124.182 120.400 0.013 0.000 2.155 45 K HA 0.418 4.738 4.320 -0.000 0.000 0.237 45 K C -2.285 174.340 176.600 0.042 0.000 1.040 45 K CA -1.672 54.624 56.287 0.016 0.000 0.912 45 K CB -0.052 32.449 32.500 0.001 0.000 1.137 45 K HN 0.260 nan 8.250 nan 0.000 0.498 46 P HA 0.126 nan 4.420 nan 0.000 0.275 46 P C -0.328 176.981 177.300 0.014 0.000 1.227 46 P CA -0.329 62.795 63.100 0.040 0.000 0.781 46 P CB 0.484 32.193 31.700 0.015 0.000 0.906 47 L N 2.148 123.388 121.223 0.028 0.000 2.367 47 L HA 0.190 4.530 4.340 -0.000 0.000 0.275 47 L C 0.280 177.078 176.870 -0.119 0.000 1.129 47 L CA 0.237 55.026 54.840 -0.086 0.000 0.839 47 L CB 0.618 42.592 42.059 -0.143 0.000 1.133 47 L HN 0.372 nan 8.230 nan 0.000 0.453 48 S N 3.984 119.588 115.700 -0.160 0.000 2.520 48 S HA 0.389 4.859 4.470 -0.000 0.000 0.324 48 S C -0.387 174.068 174.600 -0.242 0.000 1.069 48 S CA -0.622 57.481 58.200 -0.162 0.000 1.121 48 S CB 0.722 63.849 63.200 -0.120 0.000 0.971 48 S HN 0.399 nan 8.310 nan 0.000 0.463 49 V N 5.493 125.231 119.914 -0.294 0.000 2.180 49 V HA 0.258 4.377 4.120 -0.000 0.000 0.265 49 V C 0.099 175.904 176.094 -0.481 0.000 1.214 49 V CA -0.629 61.370 62.300 -0.502 0.000 1.130 49 V CB 0.215 31.686 31.823 -0.587 0.000 1.266 49 V HN 0.874 nan 8.190 nan 0.000 0.473 50 S N 3.098 118.628 115.700 -0.284 0.000 3.065 50 S HA 0.288 4.758 4.470 -0.000 0.000 0.311 50 S C 0.051 174.683 174.600 0.053 0.000 1.204 50 S CA -0.274 57.857 58.200 -0.115 0.000 1.040 50 S CB -0.329 62.839 63.200 -0.053 0.000 1.436 50 S HN 0.556 nan 8.310 nan 0.000 0.532 51 Y N 2.235 122.505 120.300 -0.050 0.000 2.801 51 Y HA 0.149 4.699 4.550 -0.000 0.000 0.318 51 Y C 0.991 176.871 175.900 -0.034 0.000 1.073 51 Y CA -2.155 55.914 58.100 -0.051 0.000 1.360 51 Y CB -1.169 37.255 38.460 -0.060 0.000 1.220 51 Y HN 0.523 nan 8.280 nan 0.000 0.536 52 D N 0.010 120.481 120.400 0.118 0.000 2.157 52 D HA -0.226 4.414 4.640 -0.000 0.000 0.197 52 D C 0.360 176.695 176.300 0.058 0.000 0.995 52 D CA 1.264 55.303 54.000 0.065 0.000 0.860 52 D CB -0.561 40.261 40.800 0.036 0.000 1.016 52 D HN 0.246 nan 8.370 nan 0.000 0.452 53 Q N 0.655 120.485 119.800 0.049 0.000 2.300 53 Q HA 0.475 4.815 4.340 -0.000 0.000 0.262 53 Q C -0.475 175.553 176.000 0.046 0.000 1.109 53 Q CA -0.462 55.367 55.803 0.043 0.000 0.905 53 Q CB 1.022 29.782 28.738 0.036 0.000 1.280 53 Q HN 0.413 nan 8.270 nan 0.000 0.426 54 A N 2.478 125.331 122.820 0.054 0.000 2.520 54 A HA 0.187 4.507 4.320 -0.000 0.000 0.235 54 A C 0.771 178.421 177.584 0.110 0.000 1.065 54 A CA 0.372 52.456 52.037 0.078 0.000 0.764 54 A CB 0.203 19.258 19.000 0.093 0.000 1.002 54 A HN 0.828 nan 8.150 nan 0.000 0.502 55 T N -1.486 113.182 114.554 0.189 0.000 3.332 55 T HA 0.282 4.632 4.350 -0.000 0.000 0.304 55 T C 0.419 175.320 174.700 0.336 0.000 0.971 55 T CA 0.393 62.627 62.100 0.223 0.000 0.954 55 T CB -0.972 68.006 68.868 0.183 0.000 1.175 55 T HN 1.295 nan 8.240 nan 0.000 0.519 56 S N 1.199 117.136 115.700 0.395 0.000 2.549 56 S HA 0.447 4.917 4.470 -0.000 0.000 0.286 56 S C 0.747 175.380 174.600 0.056 0.000 1.314 56 S CA -0.515 57.789 58.200 0.172 0.000 1.062 56 S CB 0.521 63.901 63.200 0.301 0.000 0.865 56 S HN 0.428 nan 8.310 nan 0.000 0.498 57 L N 2.358 123.533 121.223 -0.079 0.000 2.738 57 L HA 0.437 4.777 4.340 -0.000 0.000 0.175 57 L C 0.983 177.831 176.870 -0.036 0.000 1.125 57 L CA -0.253 54.567 54.840 -0.034 0.000 0.857 57 L CB -0.031 42.004 42.059 -0.039 0.000 1.300 57 L HN 0.528 nan 8.230 nan 0.000 0.499 58 R N -0.379 120.050 120.500 -0.118 0.000 2.892 58 R HA 0.700 5.039 4.340 -0.000 0.000 0.265 58 R C -1.497 174.678 176.300 -0.209 0.000 1.025 58 R CA -0.672 55.367 56.100 -0.103 0.000 0.982 58 R CB 2.479 32.714 30.300 -0.109 0.000 1.185 58 R HN -0.098 nan 8.270 nan 0.000 0.484 59 I N 1.868 122.336 120.570 -0.170 0.000 2.533 59 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 59 I C -1.730 174.260 176.117 -0.211 0.000 1.056 59 I CA -0.542 60.580 61.300 -0.297 0.000 1.057 59 I CB 1.856 39.714 38.000 -0.237 0.000 1.240 59 I HN 0.551 nan 8.210 nan 0.000 0.423 60 L N 4.544 125.593 121.223 -0.289 0.000 2.600 60 L HA 0.721 5.061 4.340 -0.000 0.000 0.257 60 L C -1.342 175.443 176.870 -0.142 0.000 1.048 60 L CA -0.687 54.056 54.840 -0.163 0.000 0.869 60 L CB 1.566 43.547 42.059 -0.130 0.000 1.482 60 L HN 0.417 nan 8.230 nan 0.000 0.408 61 N N 1.355 120.020 118.700 -0.059 0.000 2.476 61 N HA 0.309 5.048 4.740 -0.000 0.000 0.257 61 N C -0.761 174.742 175.510 -0.012 0.000 0.970 61 N CA -0.329 52.709 53.050 -0.020 0.000 0.938 61 N CB 0.878 39.374 38.487 0.015 0.000 1.144 61 N HN 0.862 nan 8.380 nan 0.000 0.500 62 N N 3.071 121.769 118.700 -0.004 0.000 2.279 62 N HA 0.167 4.907 4.740 -0.000 0.000 0.226 62 N C 1.002 176.554 175.510 0.070 0.000 1.126 62 N CA 0.285 53.349 53.050 0.023 0.000 0.846 62 N CB -0.034 38.469 38.487 0.026 0.000 1.050 62 N HN 0.692 nan 8.380 nan 0.000 0.502 63 G N 0.468 109.329 108.800 0.103 0.000 2.267 63 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.257 63 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.257 63 G C 0.778 175.871 174.900 0.321 0.000 0.998 63 G CA 0.693 45.898 45.100 0.175 0.000 0.620 63 G HN 0.676 nan 8.290 nan 0.000 0.529 64 H N 0.379 119.560 119.070 0.185 0.000 2.506 64 H HA 0.649 5.205 4.556 -0.000 0.000 0.289 64 H C 0.897 176.464 175.328 0.398 0.000 1.009 64 H CA 1.511 57.756 56.048 0.328 0.000 1.303 64 H CB 0.569 30.488 29.762 0.263 0.000 1.453 64 H HN 1.320 nan 8.280 nan 0.000 0.526 65 A N 0.549 123.239 122.820 -0.216 0.000 2.515 65 A HA 0.321 4.641 4.320 -0.000 0.000 0.292 65 A C -1.801 175.704 177.584 -0.133 0.000 1.065 65 A CA -0.581 51.279 52.037 -0.295 0.000 0.641 65 A CB -0.230 18.343 19.000 -0.711 0.000 1.306 65 A HN 0.275 nan 8.150 nan 0.000 0.441 66 F N 2.121 121.967 119.950 -0.174 0.000 2.495 66 F HA 0.523 5.049 4.527 -0.000 0.000 0.365 66 F C 0.095 175.821 175.800 -0.122 0.000 1.090 66 F CA 0.296 58.235 58.000 -0.101 0.000 1.235 66 F CB 0.412 39.398 39.000 -0.024 0.000 1.119 66 F HN 0.531 nan 8.300 nan 0.000 0.562 67 N N 4.205 122.292 118.700 -1.021 0.000 2.262 67 N HA 0.601 5.341 4.740 -0.000 0.000 0.295 67 N C -1.807 173.071 175.510 -1.053 0.000 1.161 67 N CA -0.582 51.964 53.050 -0.841 0.000 0.767 67 N CB 2.591 40.839 38.487 -0.398 0.000 1.499 67 N HN 0.409 nan 8.380 nan 0.000 0.476 68 V N 1.313 120.762 119.914 -0.777 0.000 2.686 68 V HA 0.335 4.455 4.120 -0.000 0.000 0.306 68 V C -0.588 175.091 176.094 -0.692 0.000 1.065 68 V CA -0.671 61.136 62.300 -0.822 0.000 0.894 68 V CB 2.143 33.325 31.823 -1.069 0.000 1.004 68 V HN 0.619 nan 8.190 nan 0.000 0.424 69 E N 2.720 122.528 120.200 -0.654 0.000 2.195 69 E HA 0.721 5.071 4.350 -0.000 0.000 0.271 69 E C -1.553 174.683 176.600 -0.606 0.000 0.923 69 E CA -0.349 55.775 56.400 -0.460 0.000 0.790 69 E CB 1.891 31.441 29.700 -0.250 0.000 1.155 69 E HN 0.509 nan 8.360 nan 0.000 0.402 70 F N 0.691 120.615 119.950 -0.043 0.000 2.575 70 F HA 0.242 4.769 4.527 -0.000 0.000 0.330 70 F C 0.181 175.990 175.800 0.014 0.000 1.056 70 F CA -1.131 56.866 58.000 -0.005 0.000 0.964 70 F CB 1.063 40.053 39.000 -0.018 0.000 1.258 70 F HN 0.284 nan 8.300 nan 0.000 0.484 71 D N 1.243 121.778 120.400 0.224 0.000 2.336 71 D HA 0.089 4.728 4.640 -0.000 0.000 0.249 71 D C -0.242 176.157 176.300 0.164 0.000 1.213 71 D CA -0.367 53.723 54.000 0.149 0.000 0.870 71 D CB 0.474 41.342 40.800 0.113 0.000 1.076 71 D HN 0.531 nan 8.370 nan 0.000 0.483 72 D N 1.445 121.956 120.400 0.186 0.000 2.643 72 D HA -0.020 4.620 4.640 -0.000 0.000 0.244 72 D C 0.881 177.317 176.300 0.225 0.000 1.257 72 D CA -0.262 53.870 54.000 0.219 0.000 0.831 72 D CB -0.211 40.827 40.800 0.396 0.000 1.043 72 D HN 0.233 nan 8.370 nan 0.000 0.488 73 S N -0.680 115.112 115.700 0.154 0.000 2.414 73 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 73 S C 0.958 175.618 174.600 0.100 0.000 1.022 73 S CA 0.458 58.739 58.200 0.135 0.000 0.958 73 S CB -0.113 63.144 63.200 0.095 0.000 0.797 73 S HN 0.230 nan 8.310 nan 0.000 0.493 74 Q N 0.491 120.330 119.800 0.066 0.000 2.633 74 Q HA 0.435 4.775 4.340 -0.000 0.000 0.292 74 Q C -1.606 174.391 176.000 -0.005 0.000 1.089 74 Q CA -0.739 55.081 55.803 0.029 0.000 0.811 74 Q CB 0.384 29.138 28.738 0.027 0.000 1.472 74 Q HN 0.096 nan 8.270 nan 0.000 0.464 75 D N 1.120 121.506 120.400 -0.024 0.000 2.631 75 D HA 0.177 4.816 4.640 -0.000 0.000 0.227 75 D C 0.269 176.562 176.300 -0.012 0.000 1.146 75 D CA 0.145 54.119 54.000 -0.043 0.000 1.009 75 D CB 0.321 41.087 40.800 -0.056 0.000 1.057 75 D HN 0.312 nan 8.370 nan 0.000 0.509 76 K N -0.013 120.389 120.400 0.003 0.000 2.348 76 K HA 0.292 4.612 4.320 -0.000 0.000 0.194 76 K C 0.455 177.076 176.600 0.036 0.000 1.052 76 K CA 0.129 56.428 56.287 0.021 0.000 1.004 76 K CB 1.047 33.565 32.500 0.029 0.000 0.873 76 K HN 0.112 nan 8.250 nan 0.000 0.523 77 A N 1.613 124.449 122.820 0.027 0.000 2.651 77 A HA 0.456 4.776 4.320 -0.000 0.000 0.290 77 A C -0.548 177.116 177.584 0.134 0.000 1.185 77 A CA -0.724 51.363 52.037 0.083 0.000 0.746 77 A CB 0.459 19.353 19.000 -0.177 0.000 1.213 77 A HN -0.009 nan 8.150 nan 0.000 0.429 78 V N -0.432 119.585 119.914 0.172 0.000 3.155 78 V HA 0.952 5.071 4.120 -0.000 0.000 0.313 78 V C -1.071 175.041 176.094 0.031 0.000 1.162 78 V CA -1.135 61.221 62.300 0.095 0.000 1.048 78 V CB 1.829 33.643 31.823 -0.014 0.000 1.092 78 V HN 0.714 nan 8.190 nan 0.000 0.447 79 L N 1.471 122.646 121.223 -0.080 0.000 2.410 79 L HA 0.801 5.141 4.340 -0.000 0.000 0.270 79 L C -0.328 176.451 176.870 -0.153 0.000 0.983 79 L CA -0.063 54.628 54.840 -0.248 0.000 0.822 79 L CB 1.713 43.440 42.059 -0.554 0.000 1.285 79 L HN 0.989 nan 8.230 nan 0.000 0.409 80 K N 2.261 122.562 120.400 -0.166 0.000 2.466 80 K HA 0.891 5.211 4.320 -0.000 0.000 0.277 80 K C -0.257 176.266 176.600 -0.129 0.000 1.039 80 K CA -0.690 55.535 56.287 -0.102 0.000 0.904 80 K CB 1.560 34.019 32.500 -0.069 0.000 1.506 80 K HN 0.791 nan 8.250 nan 0.000 0.441 81 G N -0.093 108.656 108.800 -0.084 0.000 2.645 81 G HA2 0.079 4.039 3.960 -0.000 0.000 0.239 81 G HA3 0.079 4.039 3.960 -0.000 0.000 0.239 81 G C 0.507 175.353 174.900 -0.090 0.000 1.331 81 G CA 0.136 45.193 45.100 -0.073 0.000 0.890 81 G HN 1.389 nan 8.290 nan 0.000 0.572 82 G N -0.891 107.884 108.800 -0.042 0.000 2.596 82 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.295 82 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.295 82 G C -0.352 174.553 174.900 0.009 0.000 1.240 82 G CA 1.706 46.813 45.100 0.012 0.000 0.985 82 G HN 1.540 nan 8.290 nan 0.000 0.555 83 P HA 0.210 nan 4.420 nan 0.000 0.245 83 P C 0.930 178.203 177.300 -0.045 0.000 1.206 83 P CA 0.335 63.432 63.100 -0.005 0.000 0.781 83 P CB -0.002 31.712 31.700 0.024 0.000 0.994 84 L N 0.559 121.721 121.223 -0.101 0.000 2.426 84 L HA 0.216 4.556 4.340 -0.000 0.000 0.271 84 L C 0.064 176.947 176.870 0.021 0.000 1.169 84 L CA 0.282 55.075 54.840 -0.079 0.000 0.836 84 L CB -0.182 41.761 42.059 -0.192 0.000 1.112 84 L HN -0.221 nan 8.230 nan 0.000 0.465 85 D N 2.059 122.519 120.400 0.099 0.000 2.461 85 D HA 0.592 5.232 4.640 -0.000 0.000 0.240 85 D C 0.235 176.585 176.300 0.082 0.000 1.094 85 D CA 0.563 54.602 54.000 0.065 0.000 0.868 85 D CB 1.367 42.194 40.800 0.045 0.000 1.062 85 D HN 0.788 nan 8.370 nan 0.000 0.530 86 G N 1.432 110.258 108.800 0.043 0.000 2.409 86 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.421 86 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.421 86 G C -0.674 174.237 174.900 0.018 0.000 1.259 86 G CA -0.935 44.154 45.100 -0.018 0.000 1.011 86 G HN 0.320 nan 8.290 nan 0.000 0.497 87 T N 0.613 115.110 114.554 -0.095 0.000 2.794 87 T HA 0.642 4.992 4.350 -0.000 0.000 0.280 87 T C -1.232 173.348 174.700 -0.199 0.000 0.987 87 T CA 0.012 62.064 62.100 -0.080 0.000 0.993 87 T CB 1.277 70.067 68.868 -0.131 0.000 0.939 87 T HN 0.483 nan 8.240 nan 0.000 0.449 88 Y N 1.542 121.730 120.300 -0.186 0.000 2.341 88 Y HA 0.467 5.016 4.550 -0.000 0.000 0.338 88 Y C 0.673 176.454 175.900 -0.198 0.000 0.965 88 Y CA -1.004 56.985 58.100 -0.185 0.000 1.108 88 Y CB 1.336 39.725 38.460 -0.119 0.000 1.180 88 Y HN 0.370 nan 8.280 nan 0.000 0.458 89 R N 2.910 123.211 120.500 -0.332 0.000 2.254 89 R HA 0.346 4.686 4.340 -0.000 0.000 0.318 89 R C -0.913 175.318 176.300 -0.115 0.000 1.031 89 R CA -1.005 54.876 56.100 -0.364 0.000 0.905 89 R CB 0.766 30.544 30.300 -0.870 0.000 1.050 89 R HN 0.627 nan 8.270 nan 0.000 0.456 90 L N 5.190 126.418 121.223 0.009 0.000 2.462 90 L HA 0.086 4.426 4.340 -0.000 0.000 0.272 90 L C 0.445 177.286 176.870 -0.048 0.000 1.166 90 L CA 0.924 55.664 54.840 -0.166 0.000 0.880 90 L CB 0.557 42.384 42.059 -0.388 0.000 1.142 90 L HN 0.813 nan 8.230 nan 0.000 0.473 91 I N 2.581 123.183 120.570 0.054 0.000 4.244 91 I HA 0.206 4.376 4.170 -0.000 0.000 0.318 91 I C -0.228 176.029 176.117 0.233 0.000 1.282 91 I CA 0.042 61.457 61.300 0.192 0.000 1.276 91 I CB 0.280 38.397 38.000 0.195 0.000 1.183 91 I HN 0.906 nan 8.210 nan 0.000 0.431 92 Q N -0.438 119.493 119.800 0.218 0.000 2.756 92 Q HA 0.487 4.826 4.340 -0.000 0.000 0.295 92 Q C -1.237 174.927 176.000 0.274 0.000 0.903 92 Q CA -0.732 55.229 55.803 0.264 0.000 0.768 92 Q CB 1.394 30.146 28.738 0.024 0.000 1.472 92 Q HN -0.049 nan 8.270 nan 0.000 0.416 93 S N 0.260 116.107 115.700 0.245 0.000 2.546 93 S HA 0.763 5.232 4.470 -0.000 0.000 0.274 93 S C -1.810 172.844 174.600 0.089 0.000 1.121 93 S CA -0.443 57.874 58.200 0.195 0.000 0.887 93 S CB 1.002 64.384 63.200 0.303 0.000 1.094 93 S HN 0.862 nan 8.310 nan 0.000 0.474 94 H N 2.087 121.180 119.070 0.038 0.000 2.961 94 H HA 0.672 5.228 4.556 -0.000 0.000 0.371 94 H C -1.817 173.481 175.328 -0.049 0.000 1.190 94 H CA -0.934 55.067 56.048 -0.079 0.000 1.138 94 H CB 1.076 30.776 29.762 -0.103 0.000 1.816 94 H HN 0.510 nan 8.280 nan 0.000 0.551 95 L N 2.355 123.565 121.223 -0.021 0.000 2.307 95 L HA 0.314 4.654 4.340 -0.000 0.000 0.284 95 L C -0.650 176.087 176.870 -0.221 0.000 1.023 95 L CA -0.362 54.394 54.840 -0.139 0.000 0.810 95 L CB 0.978 42.894 42.059 -0.239 0.000 1.231 95 L HN 0.624 nan 8.230 nan 0.000 0.423 96 H N 5.731 124.797 119.070 -0.006 0.000 2.594 96 H HA 0.393 4.949 4.556 -0.000 0.000 0.304 96 H C -0.691 174.656 175.328 0.032 0.000 1.068 96 H CA -0.454 55.651 56.048 0.095 0.000 1.308 96 H CB 1.698 31.559 29.762 0.166 0.000 1.409 96 H HN 0.569 nan 8.280 nan 0.000 0.460 97 M N 2.113 121.786 119.600 0.122 0.000 2.598 97 M HA 0.499 4.979 4.480 -0.000 0.000 0.317 97 M C -0.179 176.226 176.300 0.175 0.000 1.179 97 M CA -0.481 54.862 55.300 0.072 0.000 0.936 97 M CB 1.916 34.509 32.600 -0.011 0.000 1.713 97 M HN 0.553 nan 8.290 nan 0.000 0.460 98 G N 0.444 109.314 108.800 0.116 0.000 2.471 98 G HA2 0.479 4.439 3.960 -0.000 0.000 0.332 98 G HA3 0.479 4.439 3.960 -0.000 0.000 0.332 98 G C 0.175 175.160 174.900 0.142 0.000 1.176 98 G CA -0.125 45.076 45.100 0.168 0.000 0.949 98 G HN 0.925 nan 8.290 nan 0.000 0.488 99 S N -0.455 115.350 115.700 0.175 0.000 2.501 99 S HA 0.260 4.729 4.470 -0.000 0.000 0.220 99 S C 0.632 175.284 174.600 0.086 0.000 0.997 99 S CA 0.097 58.370 58.200 0.122 0.000 0.919 99 S CB -0.282 62.999 63.200 0.136 0.000 0.778 99 S HN 0.322 nan 8.310 nan 0.000 0.523 100 L N 0.886 122.157 121.223 0.080 0.000 2.409 100 L HA 0.488 4.828 4.340 -0.000 0.000 0.262 100 L C -0.139 176.744 176.870 0.020 0.000 0.992 100 L CA -0.866 54.002 54.840 0.046 0.000 0.817 100 L CB 1.839 43.926 42.059 0.047 0.000 1.350 100 L HN -0.166 nan 8.230 nan 0.000 0.411 101 D N 1.482 121.887 120.400 0.008 0.000 2.311 101 D HA -0.101 4.539 4.640 -0.000 0.000 0.212 101 D C 1.682 177.956 176.300 -0.042 0.000 0.972 101 D CA 1.300 55.295 54.000 -0.008 0.000 0.887 101 D CB 0.128 40.925 40.800 -0.005 0.000 0.915 101 D HN 0.789 nan 8.370 nan 0.000 0.497 102 G N -0.469 108.301 108.800 -0.049 0.000 2.985 102 G HA2 0.017 3.976 3.960 -0.000 0.000 0.209 102 G HA3 0.017 3.976 3.960 -0.000 0.000 0.209 102 G C 0.395 175.213 174.900 -0.136 0.000 1.165 102 G CA -0.124 44.922 45.100 -0.090 0.000 0.776 102 G HN 0.344 nan 8.290 nan 0.000 0.541 103 Q N -2.971 116.746 119.800 -0.139 0.000 2.511 103 Q HA 0.634 4.974 4.340 -0.000 0.000 0.289 103 Q C 0.125 175.920 176.000 -0.343 0.000 1.021 103 Q CA -0.514 55.113 55.803 -0.292 0.000 0.785 103 Q CB 1.659 30.301 28.738 -0.160 0.000 1.472 103 Q HN 0.341 nan 8.270 nan 0.000 0.411 104 G N 0.652 108.984 108.800 -0.780 0.000 3.675 104 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.206 104 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.206 104 G C 0.057 174.673 174.900 -0.474 0.000 1.086 104 G CA 0.051 44.816 45.100 -0.559 0.000 0.894 104 G HN 1.152 nan 8.290 nan 0.000 0.412 105 S N 0.806 116.314 115.700 -0.319 0.000 2.576 105 S HA 0.506 4.976 4.470 -0.000 0.000 0.276 105 S C 0.938 175.483 174.600 -0.091 0.000 1.339 105 S CA 0.820 58.996 58.200 -0.039 0.000 1.039 105 S CB 1.857 65.153 63.200 0.161 0.000 0.902 105 S HN 0.416 nan 8.310 nan 0.000 0.516 106 E N 1.564 121.830 120.200 0.110 0.000 2.042 106 E HA -0.005 4.345 4.350 -0.000 0.000 0.189 106 E C -0.013 176.612 176.600 0.042 0.000 0.974 106 E CA 0.727 57.191 56.400 0.107 0.000 0.806 106 E CB -0.190 29.537 29.700 0.046 0.000 0.769 106 E HN 0.805 nan 8.360 nan 0.000 0.451 107 H N 0.421 119.587 119.070 0.161 0.000 2.615 107 H HA 0.147 4.703 4.556 -0.000 0.000 0.363 107 H C 0.054 175.486 175.328 0.173 0.000 1.148 107 H CA 0.387 56.527 56.048 0.154 0.000 1.401 107 H CB 1.037 30.940 29.762 0.235 0.000 1.461 107 H HN 0.023 nan 8.280 nan 0.000 0.588 108 T N -1.055 113.593 114.554 0.157 0.000 2.906 108 T HA 0.599 4.949 4.350 -0.000 0.000 0.295 108 T C -0.926 173.747 174.700 -0.045 0.000 1.075 108 T CA -1.023 61.075 62.100 -0.004 0.000 1.005 108 T CB 1.210 70.035 68.868 -0.072 0.000 1.136 108 T HN 0.268 nan 8.240 nan 0.000 0.498 109 V N 2.298 122.151 119.914 -0.102 0.000 2.350 109 V HA 0.376 4.496 4.120 -0.000 0.000 0.285 109 V C -0.484 175.535 176.094 -0.125 0.000 1.014 109 V CA -0.596 61.618 62.300 -0.143 0.000 0.831 109 V CB 0.582 32.380 31.823 -0.041 0.000 1.000 109 V HN 1.111 nan 8.190 nan 0.000 0.433 110 D N 4.781 125.099 120.400 -0.137 0.000 2.723 110 D HA -0.169 4.471 4.640 -0.000 0.000 0.236 110 D C 1.048 177.297 176.300 -0.085 0.000 1.138 110 D CA 0.935 54.883 54.000 -0.086 0.000 0.676 110 D CB -0.461 40.316 40.800 -0.038 0.000 1.069 110 D HN 0.794 nan 8.370 nan 0.000 0.430 111 K N -2.677 117.664 120.400 -0.097 0.000 3.587 111 K HA -0.245 4.074 4.320 -0.000 0.000 0.294 111 K C 0.547 177.070 176.600 -0.128 0.000 1.279 111 K CA 1.312 57.543 56.287 -0.094 0.000 1.004 111 K CB -1.299 31.158 32.500 -0.072 0.000 1.276 111 K HN 0.571 nan 8.250 nan 0.000 0.459 112 K N 2.403 122.704 120.400 -0.166 0.000 2.339 112 K HA 0.147 4.467 4.320 -0.000 0.000 0.286 112 K C -0.336 176.072 176.600 -0.321 0.000 1.050 112 K CA 0.159 56.288 56.287 -0.264 0.000 0.956 112 K CB 0.506 32.805 32.500 -0.335 0.000 0.990 112 K HN 0.007 nan 8.250 nan 0.000 0.475 113 K N 2.941 123.135 120.400 -0.343 0.000 2.123 113 K HA 0.253 4.573 4.320 -0.000 0.000 0.259 113 K C -0.869 175.492 176.600 -0.397 0.000 0.960 113 K CA -0.634 55.461 56.287 -0.320 0.000 0.872 113 K CB 1.049 33.344 32.500 -0.342 0.000 1.079 113 K HN 0.402 nan 8.250 nan 0.000 0.440 114 Y N -0.581 119.530 120.300 -0.316 0.000 2.618 114 Y HA 0.274 4.824 4.550 -0.000 0.000 0.326 114 Y C 1.271 177.072 175.900 -0.165 0.000 1.168 114 Y CA -0.562 57.407 58.100 -0.219 0.000 1.269 114 Y CB 1.240 39.584 38.460 -0.194 0.000 1.388 114 Y HN 0.715 nan 8.280 nan 0.000 0.528 115 A N 0.563 123.435 122.820 0.087 0.000 2.015 115 A HA 0.371 4.691 4.320 -0.000 0.000 0.219 115 A C 0.695 178.289 177.584 0.017 0.000 1.163 115 A CA 1.652 53.703 52.037 0.023 0.000 0.646 115 A CB -0.557 18.470 19.000 0.046 0.000 0.806 115 A HN 0.771 nan 8.150 nan 0.000 0.448 116 A N -1.765 121.094 122.820 0.066 0.000 2.515 116 A HA 0.628 4.948 4.320 -0.000 0.000 0.292 116 A C -1.102 176.547 177.584 0.109 0.000 1.065 116 A CA -0.092 51.974 52.037 0.050 0.000 0.641 116 A CB 0.512 19.509 19.000 -0.005 0.000 1.306 116 A HN 0.257 nan 8.150 nan 0.000 0.441 117 E N 0.174 120.425 120.200 0.085 0.000 2.274 117 E HA 0.570 4.920 4.350 -0.000 0.000 0.269 117 E C -1.994 174.549 176.600 -0.094 0.000 0.891 117 E CA -0.506 55.922 56.400 0.046 0.000 0.784 117 E CB 1.582 31.328 29.700 0.077 0.000 1.225 117 E HN 0.698 nan 8.360 nan 0.000 0.412 118 L N 4.254 125.420 121.223 -0.095 0.000 2.325 118 L HA 0.471 4.811 4.340 -0.000 0.000 0.279 118 L C -1.148 175.688 176.870 -0.056 0.000 1.054 118 L CA -0.170 54.618 54.840 -0.087 0.000 0.804 118 L CB 1.049 43.120 42.059 0.020 0.000 1.200 118 L HN 0.676 nan 8.230 nan 0.000 0.436 119 H N 4.874 123.928 119.070 -0.027 0.000 2.609 119 H HA 0.498 5.054 4.556 -0.000 0.000 0.344 119 H C -1.117 174.167 175.328 -0.074 0.000 1.040 119 H CA -0.932 55.092 56.048 -0.040 0.000 1.216 119 H CB 1.533 31.225 29.762 -0.117 0.000 1.529 119 H HN 0.353 nan 8.280 nan 0.000 0.519 120 L N 4.604 125.919 121.223 0.154 0.000 2.294 120 L HA 0.367 4.707 4.340 -0.000 0.000 0.283 120 L C -0.540 176.254 176.870 -0.126 0.000 1.015 120 L CA -0.973 53.882 54.840 0.026 0.000 0.831 120 L CB 1.464 43.585 42.059 0.103 0.000 1.217 120 L HN 0.358 nan 8.230 nan 0.000 0.420 121 V N 2.462 122.283 119.914 -0.155 0.000 2.407 121 V HA 0.358 4.478 4.120 -0.000 0.000 0.278 121 V C -0.406 175.546 176.094 -0.237 0.000 1.037 121 V CA -0.606 61.647 62.300 -0.078 0.000 0.900 121 V CB 0.998 32.909 31.823 0.147 0.000 0.983 121 V HN 0.654 nan 8.190 nan 0.000 0.459 122 H N 3.215 122.398 119.070 0.189 0.000 2.679 122 H HA 0.692 5.248 4.556 -0.000 0.000 0.367 122 H C -0.720 174.874 175.328 0.445 0.000 1.162 122 H CA -0.803 55.383 56.048 0.229 0.000 1.181 122 H CB 1.608 31.450 29.762 0.134 0.000 1.693 122 H HN 0.803 nan 8.280 nan 0.000 0.538 123 W N 0.751 122.301 121.300 0.417 0.000 2.844 123 W HA 0.418 5.078 4.660 -0.000 0.000 0.340 123 W C -0.730 175.792 176.519 0.005 0.000 1.093 123 W CA -0.921 56.605 57.345 0.303 0.000 1.212 123 W CB 1.046 30.701 29.460 0.325 0.000 1.422 123 W HN 0.453 nan 8.180 nan 0.000 0.515 124 N N 3.403 122.068 118.700 -0.059 0.000 2.417 124 N HA -0.044 4.696 4.740 -0.000 0.000 0.272 124 N C 0.677 176.082 175.510 -0.174 0.000 1.304 124 N CA 0.783 53.451 53.050 -0.637 0.000 0.906 124 N CB 0.784 38.948 38.487 -0.539 0.000 1.135 124 N HN 0.539 nan 8.380 nan 0.000 0.483 128 Y N 1.053 121.431 120.300 0.129 0.000 2.555 128 Y HA 0.344 4.894 4.550 -0.000 0.000 0.259 128 Y C 1.648 177.591 175.900 0.071 0.000 1.179 128 Y CA 0.513 58.663 58.100 0.083 0.000 1.230 128 Y CB 1.197 39.685 38.460 0.046 0.000 1.146 128 Y HN 0.439 nan 8.280 nan 0.000 0.526 129 G N 0.804 109.772 108.800 0.279 0.000 4.039 129 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.220 129 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.220 129 G C -0.015 174.911 174.900 0.042 0.000 1.391 129 G CA 0.679 45.881 45.100 0.170 0.000 0.920 129 G HN 0.475 nan 8.290 nan 0.000 0.599 130 D N -1.724 118.505 120.400 -0.286 0.000 2.643 130 D HA 0.571 5.211 4.640 -0.000 0.000 0.283 130 D C 0.634 176.275 176.300 -1.099 0.000 1.242 130 D CA -0.152 53.314 54.000 -0.891 0.000 0.863 130 D CB -0.096 40.465 40.800 -0.400 0.000 1.382 130 D HN 0.380 nan 8.370 nan 0.000 0.444 131 F N 1.009 120.074 119.950 -1.474 0.000 2.091 131 F HA 0.027 4.554 4.527 -0.000 0.000 0.299 131 F C 2.220 177.767 175.800 -0.421 0.000 1.103 131 F CA 2.747 60.176 58.000 -0.952 0.000 1.228 131 F CB -0.607 37.993 39.000 -0.667 0.000 0.984 131 F HN 0.523 nan 8.300 nan 0.000 0.477 132 G N 0.054 108.673 108.800 -0.301 0.000 2.505 132 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.220 132 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.220 132 G C 1.671 176.384 174.900 -0.311 0.000 1.145 132 G CA 1.237 46.185 45.100 -0.254 0.000 0.761 132 G HN 0.422 nan 8.290 nan 0.000 0.571 133 K N 0.567 120.792 120.400 -0.291 0.000 2.365 133 K HA 0.365 4.685 4.320 -0.000 0.000 0.197 133 K C 2.771 179.120 176.600 -0.418 0.000 1.042 133 K CA 0.542 56.661 56.287 -0.280 0.000 0.987 133 K CB 0.030 32.426 32.500 -0.173 0.000 0.779 133 K HN 0.275 nan 8.250 nan 0.000 0.484 134 A N 1.524 124.115 122.820 -0.383 0.000 1.841 134 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 134 A C 2.376 179.738 177.584 -0.370 0.000 1.195 134 A CA 1.727 53.581 52.037 -0.306 0.000 0.611 134 A CB -1.019 17.951 19.000 -0.050 0.000 0.835 134 A HN 0.172 nan 8.150 nan 0.000 0.443 135 V N -2.116 117.513 119.914 -0.474 0.000 2.688 135 V HA -0.243 3.877 4.120 -0.000 0.000 0.256 135 V C 1.695 177.634 176.094 -0.258 0.000 1.084 135 V CA 2.216 64.297 62.300 -0.365 0.000 1.103 135 V CB -1.013 30.544 31.823 -0.442 0.000 0.688 135 V HN 0.541 nan 8.190 nan 0.000 0.480 136 Q N 0.133 119.757 119.800 -0.293 0.000 2.472 136 Q HA 0.156 4.496 4.340 -0.000 0.000 0.208 136 Q C 0.417 176.274 176.000 -0.238 0.000 0.958 136 Q CA 0.585 56.249 55.803 -0.232 0.000 0.932 136 Q CB -0.035 28.563 28.738 -0.233 0.000 1.007 136 Q HN 0.741 nan 8.270 nan 0.000 0.508 137 Q N 0.195 119.818 119.800 -0.296 0.000 2.345 137 Q HA 0.254 4.593 4.340 -0.000 0.000 0.268 137 Q C -1.782 174.172 176.000 -0.076 0.000 1.054 137 Q CA -2.088 53.572 55.803 -0.238 0.000 0.835 137 Q CB 1.504 29.929 28.738 -0.521 0.000 1.339 137 Q HN -0.110 nan 8.270 nan 0.000 0.447 138 P HA -0.145 nan 4.420 nan 0.000 0.218 138 P C 0.233 177.580 177.300 0.079 0.000 1.149 138 P CA 1.416 64.537 63.100 0.035 0.000 0.817 138 P CB 0.342 32.068 31.700 0.044 0.000 0.785 139 D N -1.237 119.251 120.400 0.147 0.000 2.772 139 D HA 0.152 4.792 4.640 -0.000 0.000 0.272 139 D C 1.398 177.921 176.300 0.371 0.000 1.314 139 D CA -0.509 53.629 54.000 0.230 0.000 0.835 139 D CB -0.772 40.162 40.800 0.224 0.000 1.080 139 D HN 0.043 nan 8.370 nan 0.000 0.482 140 G N 0.071 109.043 108.800 0.287 0.000 2.539 140 G HA2 0.187 4.147 3.960 -0.000 0.000 0.215 140 G HA3 0.187 4.147 3.960 -0.000 0.000 0.215 140 G C 0.649 175.780 174.900 0.384 0.000 1.141 140 G CA 0.075 45.376 45.100 0.336 0.000 0.806 140 G HN 0.260 nan 8.290 nan 0.000 0.533 141 L N 0.022 121.428 121.223 0.305 0.000 2.319 141 L HA 0.768 5.107 4.340 -0.000 0.000 0.267 141 L C -0.666 176.260 176.870 0.093 0.000 1.011 141 L CA -1.099 53.910 54.840 0.281 0.000 0.818 141 L CB 2.339 44.451 42.059 0.089 0.000 1.316 141 L HN 0.034 nan 8.230 nan 0.000 0.432 142 A N 1.886 124.711 122.820 0.008 0.000 2.446 142 A HA 0.678 4.997 4.320 -0.000 0.000 0.282 142 A C -1.223 176.296 177.584 -0.109 0.000 1.102 142 A CA -0.378 51.470 52.037 -0.315 0.000 0.737 142 A CB 1.436 20.000 19.000 -0.728 0.000 1.212 142 A HN 0.317 nan 8.150 nan 0.000 0.434 143 V N 3.261 122.934 119.914 -0.402 0.000 2.448 143 V HA 0.426 4.546 4.120 -0.000 0.000 0.295 143 V C -0.520 175.455 176.094 -0.198 0.000 1.025 143 V CA -0.579 61.498 62.300 -0.372 0.000 0.859 143 V CB 1.447 32.657 31.823 -1.021 0.000 0.988 143 V HN 0.806 nan 8.190 nan 0.000 0.431 144 L N 4.959 126.230 121.223 0.079 0.000 2.265 144 L HA 0.781 5.121 4.340 -0.000 0.000 0.288 144 L C 0.604 177.606 176.870 0.220 0.000 1.058 144 L CA 0.369 55.271 54.840 0.102 0.000 0.809 144 L CB 0.880 43.020 42.059 0.135 0.000 1.179 144 L HN 0.726 nan 8.230 nan 0.000 0.429 145 G N 6.279 115.223 108.800 0.241 0.000 2.343 145 G HA2 0.624 4.584 3.960 -0.000 0.000 0.319 145 G HA3 0.624 4.584 3.960 -0.000 0.000 0.319 145 G C -0.893 173.966 174.900 -0.068 0.000 1.126 145 G CA -0.422 44.850 45.100 0.286 0.000 0.889 145 G HN 0.586 nan 8.290 nan 0.000 0.457 146 I N 1.874 122.390 120.570 -0.089 0.000 2.447 146 I HA 0.305 4.475 4.170 -0.000 0.000 0.287 146 I C -0.747 175.254 176.117 -0.193 0.000 1.023 146 I CA -0.690 60.505 61.300 -0.175 0.000 1.083 146 I CB 1.890 39.874 38.000 -0.027 0.000 1.245 146 I HN 0.223 nan 8.210 nan 0.000 0.434 147 F N 6.069 125.933 119.950 -0.143 0.000 2.418 147 F HA 0.402 4.929 4.527 -0.000 0.000 0.341 147 F C 0.020 175.710 175.800 -0.182 0.000 1.120 147 F CA -0.412 57.394 58.000 -0.323 0.000 1.232 147 F CB 0.562 39.002 39.000 -0.933 0.000 1.175 147 F HN 0.182 nan 8.300 nan 0.000 0.569 148 L N 3.169 124.473 121.223 0.136 0.000 2.381 148 L HA 0.464 4.804 4.340 -0.000 0.000 0.274 148 L C -0.783 176.205 176.870 0.197 0.000 0.988 148 L CA -0.585 54.331 54.840 0.127 0.000 0.824 148 L CB 1.791 43.897 42.059 0.078 0.000 1.263 148 L HN 0.571 nan 8.230 nan 0.000 0.410 149 K N 2.003 122.514 120.400 0.184 0.000 2.350 149 K HA 0.808 5.127 4.320 -0.000 0.000 0.241 149 K C -1.028 175.631 176.600 0.100 0.000 0.994 149 K CA -0.859 55.531 56.287 0.173 0.000 0.839 149 K CB 1.648 34.267 32.500 0.198 0.000 1.244 149 K HN 0.093 nan 8.250 nan 0.000 0.443 150 V N 1.040 120.994 119.914 0.067 0.000 2.607 150 V HA 0.656 4.776 4.120 -0.000 0.000 0.289 150 V C 0.659 176.778 176.094 0.042 0.000 1.053 150 V CA 0.906 63.236 62.300 0.050 0.000 0.996 150 V CB 0.597 32.441 31.823 0.034 0.000 0.995 150 V HN 1.056 nan 8.190 nan 0.000 0.476 151 G N 3.283 112.106 108.800 0.040 0.000 2.492 151 G HA2 0.058 4.018 3.960 -0.000 0.000 0.065 151 G HA3 0.058 4.018 3.960 -0.000 0.000 0.065 151 G C -0.168 174.750 174.900 0.031 0.000 0.956 151 G CA -0.034 45.085 45.100 0.032 0.000 1.223 151 G HN 0.590 nan 8.290 nan 0.000 0.511 152 S N 1.013 116.732 115.700 0.031 0.000 2.572 152 S HA 0.562 5.032 4.470 -0.000 0.000 0.279 152 S C 0.777 175.396 174.600 0.033 0.000 1.341 152 S CA 0.332 58.549 58.200 0.028 0.000 1.043 152 S CB 0.968 64.183 63.200 0.026 0.000 0.887 152 S HN 1.362 nan 8.310 nan 0.000 0.516 153 A N 2.582 125.420 122.820 0.029 0.000 2.425 153 A HA 0.410 4.730 4.320 -0.000 0.000 0.249 153 A C 0.107 177.713 177.584 0.037 0.000 1.084 153 A CA -0.189 51.868 52.037 0.033 0.000 0.781 153 A CB 0.128 19.142 19.000 0.024 0.000 1.019 153 A HN 0.597 nan 8.150 nan 0.000 0.490 154 K N 2.978 123.406 120.400 0.047 0.000 2.253 154 K HA 0.461 4.781 4.320 -0.000 0.000 0.277 154 K C -2.197 174.431 176.600 0.046 0.000 1.053 154 K CA -2.137 54.179 56.287 0.049 0.000 0.892 154 K CB 1.188 33.728 32.500 0.066 0.000 1.102 154 K HN 0.295 nan 8.250 nan 0.000 0.469 155 P HA -0.095 nan 4.420 nan 0.000 0.215 155 P C 0.911 178.237 177.300 0.043 0.000 1.157 155 P CA 1.171 64.291 63.100 0.034 0.000 0.868 155 P CB 0.139 31.854 31.700 0.024 0.000 0.788 156 G N -1.066 107.753 108.800 0.031 0.000 2.586 156 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.215 156 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.215 156 G C 1.241 176.183 174.900 0.071 0.000 1.128 156 G CA 0.327 45.438 45.100 0.018 0.000 0.774 156 G HN 0.174 nan 8.290 nan 0.000 0.543 157 L N -0.847 120.435 121.223 0.099 0.000 2.515 157 L HA 0.284 4.624 4.340 -0.000 0.000 0.223 157 L C 2.522 179.442 176.870 0.083 0.000 1.079 157 L CA 0.590 55.518 54.840 0.145 0.000 0.857 157 L CB -0.057 42.101 42.059 0.164 0.000 1.050 157 L HN 0.072 nan 8.230 nan 0.000 0.476 158 Q N 1.078 120.914 119.800 0.061 0.000 2.045 158 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 158 Q C 2.103 178.135 176.000 0.052 0.000 0.991 158 Q CA 2.137 57.958 55.803 0.030 0.000 0.851 158 Q CB -0.239 28.518 28.738 0.032 0.000 0.911 158 Q HN 0.528 nan 8.270 nan 0.000 0.418 159 K N -0.775 119.701 120.400 0.128 0.000 2.160 159 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 159 K C 1.969 178.752 176.600 0.306 0.000 1.047 159 K CA 1.697 58.120 56.287 0.227 0.000 0.930 159 K CB -0.740 31.946 32.500 0.309 0.000 0.720 159 K HN 0.144 nan 8.250 nan 0.000 0.450 160 V N 1.792 121.810 119.914 0.172 0.000 2.302 160 V HA -0.171 3.948 4.120 -0.000 0.000 0.243 160 V C 2.567 178.545 176.094 -0.194 0.000 1.036 160 V CA 1.126 63.374 62.300 -0.087 0.000 1.020 160 V CB -0.079 31.696 31.823 -0.080 0.000 0.657 160 V HN 0.090 nan 8.190 nan 0.000 0.453 161 V N 0.457 120.213 119.914 -0.264 0.000 2.469 161 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 161 V C 2.169 178.132 176.094 -0.219 0.000 1.064 161 V CA 2.092 64.148 62.300 -0.407 0.000 1.066 161 V CB -0.740 30.870 31.823 -0.354 0.000 0.667 161 V HN 0.592 nan 8.190 nan 0.000 0.461 162 D N 0.142 120.491 120.400 -0.086 0.000 2.219 162 D HA -0.082 4.557 4.640 -0.000 0.000 0.205 162 D C 1.635 177.927 176.300 -0.014 0.000 0.970 162 D CA 1.653 55.635 54.000 -0.031 0.000 0.851 162 D CB 0.058 40.872 40.800 0.024 0.000 0.943 162 D HN 0.584 nan 8.370 nan 0.000 0.488 163 V N -1.649 118.271 119.914 0.009 0.000 3.085 163 V HA 0.247 4.366 4.120 -0.000 0.000 0.345 163 V C 1.565 177.650 176.094 -0.014 0.000 1.397 163 V CA -0.164 62.157 62.300 0.036 0.000 1.165 163 V CB -0.414 31.499 31.823 0.150 0.000 1.153 163 V HN -0.004 nan 8.190 nan 0.000 0.495 164 L N 0.662 121.825 121.223 -0.099 0.000 2.131 164 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 164 L C 2.083 178.919 176.870 -0.057 0.000 1.092 164 L CA 2.245 57.012 54.840 -0.121 0.000 0.759 164 L CB -0.421 41.480 42.059 -0.264 0.000 0.903 164 L HN 0.466 nan 8.230 nan 0.000 0.435 165 D N -0.966 119.404 120.400 -0.050 0.000 2.351 165 D HA -0.158 4.481 4.640 -0.000 0.000 0.216 165 D C 2.014 178.309 176.300 -0.008 0.000 0.968 165 D CA 1.059 55.042 54.000 -0.028 0.000 0.899 165 D CB -0.096 40.688 40.800 -0.026 0.000 0.907 165 D HN 0.283 nan 8.370 nan 0.000 0.514 166 S N 0.376 116.078 115.700 0.003 0.000 2.593 166 S HA 0.021 4.490 4.470 -0.000 0.000 0.217 166 S C 1.137 175.748 174.600 0.018 0.000 0.966 166 S CA -0.308 57.902 58.200 0.016 0.000 0.914 166 S CB -0.666 62.554 63.200 0.034 0.000 0.776 166 S HN 0.551 nan 8.310 nan 0.000 0.523 167 I N -3.031 117.549 120.570 0.017 0.000 3.064 167 I HA 0.476 4.646 4.170 -0.000 0.000 0.323 167 I C 0.876 177.005 176.117 0.020 0.000 1.501 167 I CA -0.694 60.618 61.300 0.020 0.000 0.890 167 I CB 0.184 38.204 38.000 0.034 0.000 1.602 167 I HN -0.025 nan 8.210 nan 0.000 0.586 168 K N 2.041 122.445 120.400 0.007 0.000 2.103 168 K HA -0.042 4.277 4.320 -0.000 0.000 0.207 168 K C 0.800 177.402 176.600 0.003 0.000 1.048 168 K CA 1.976 58.262 56.287 -0.001 0.000 0.930 168 K CB 0.089 32.584 32.500 -0.008 0.000 0.716 168 K HN 0.686 nan 8.250 nan 0.000 0.444 169 T N -0.878 113.682 114.554 0.010 0.000 2.940 169 T HA 0.212 4.562 4.350 -0.000 0.000 0.288 169 T C -0.589 174.124 174.700 0.022 0.000 1.033 169 T CA -1.208 60.903 62.100 0.018 0.000 1.033 169 T CB 1.679 70.558 68.868 0.019 0.000 1.079 169 T HN 0.058 nan 8.240 nan 0.000 0.496 170 K N 0.412 120.834 120.400 0.036 0.000 2.489 170 K HA 0.270 4.590 4.320 -0.000 0.000 0.278 170 K C 1.149 177.756 176.600 0.013 0.000 1.000 170 K CA 1.066 57.373 56.287 0.034 0.000 1.012 170 K CB -0.166 32.367 32.500 0.055 0.000 0.903 170 K HN 1.332 nan 8.250 nan 0.000 0.485 171 G N 2.726 111.527 108.800 0.002 0.000 2.213 171 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.236 171 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.236 171 G C -0.323 174.570 174.900 -0.011 0.000 0.991 171 G CA -0.020 45.075 45.100 -0.009 0.000 0.629 171 G HN 0.603 nan 8.290 nan 0.000 0.517 172 K N 1.111 121.506 120.400 -0.007 0.000 2.118 172 K HA 0.740 5.060 4.320 -0.000 0.000 0.264 172 K C 0.303 176.892 176.600 -0.017 0.000 1.000 172 K CA 0.381 56.663 56.287 -0.007 0.000 0.929 172 K CB 1.667 34.168 32.500 0.001 0.000 1.021 172 K HN 0.931 nan 8.250 nan 0.000 0.463 173 S N -1.096 114.595 115.700 -0.015 0.000 2.547 173 S HA 0.799 5.269 4.470 -0.000 0.000 0.270 173 S C -1.442 173.157 174.600 -0.001 0.000 1.150 173 S CA -1.068 57.117 58.200 -0.024 0.000 0.850 173 S CB 1.910 65.085 63.200 -0.041 0.000 1.118 173 S HN 0.661 nan 8.310 nan 0.000 0.461 174 A N 1.218 124.046 122.820 0.014 0.000 2.486 174 A HA 0.741 5.060 4.320 -0.000 0.000 0.300 174 A C -1.296 176.337 177.584 0.081 0.000 1.048 174 A CA -0.763 51.306 52.037 0.053 0.000 0.696 174 A CB 0.929 19.983 19.000 0.090 0.000 1.278 174 A HN 0.757 nan 8.150 nan 0.000 0.405 175 D N 0.241 120.681 120.400 0.067 0.000 2.443 175 D HA 0.411 5.050 4.640 -0.000 0.000 0.239 175 D C -1.095 175.296 176.300 0.152 0.000 1.136 175 D CA 1.423 55.463 54.000 0.066 0.000 0.879 175 D CB 0.326 41.137 40.800 0.019 0.000 1.195 175 D HN 0.333 nan 8.370 nan 0.000 0.443 176 F N 0.563 120.495 119.950 -0.029 0.000 3.361 176 F HA 0.082 4.609 4.527 0.000 0.000 0.390 176 F C 0.692 176.503 175.800 0.018 0.000 1.251 176 F CA -0.383 57.619 58.000 0.003 0.000 1.260 176 F CB 0.836 39.834 39.000 -0.004 0.000 1.847 176 F HN 0.245 nan 8.300 nan 0.000 0.673 177 T N -1.497 113.038 114.554 -0.032 0.000 3.107 177 T HA 0.088 4.438 4.350 -0.000 0.000 0.249 177 T C 1.229 175.970 174.700 0.067 0.000 1.096 177 T CA 0.404 62.530 62.100 0.043 0.000 1.012 177 T CB -0.213 68.654 68.868 -0.002 0.000 0.977 177 T HN 0.594 nan 8.240 nan 0.000 0.527 178 N N -0.160 118.513 118.700 -0.045 0.000 2.463 178 N HA 0.161 4.900 4.740 -0.000 0.000 0.181 178 N C -0.447 175.288 175.510 0.374 0.000 1.078 178 N CA -0.200 52.859 53.050 0.014 0.000 0.902 178 N CB 0.005 38.271 38.487 -0.367 0.000 0.970 178 N HN 0.286 nan 8.380 nan 0.000 0.451 179 F N 1.776 122.006 119.950 0.466 0.000 2.506 179 F HA 0.043 4.570 4.527 -0.000 0.000 0.371 179 F C 0.115 176.097 175.800 0.302 0.000 1.078 179 F CA -0.234 58.008 58.000 0.405 0.000 1.195 179 F CB 0.387 39.576 39.000 0.316 0.000 1.099 179 F HN -0.102 nan 8.300 nan 0.000 0.548 180 D N 8.684 128.909 120.400 -0.292 0.000 2.414 180 D HA 0.270 4.910 4.640 -0.000 0.000 0.232 180 D C -1.877 174.192 176.300 -0.384 0.000 1.070 180 D CA -2.232 51.651 54.000 -0.196 0.000 0.839 180 D CB 1.894 42.638 40.800 -0.094 0.000 1.079 180 D HN 0.242 nan 8.370 nan 0.000 0.521 181 P HA -0.026 nan 4.420 nan 0.000 0.234 181 P C 1.033 178.371 177.300 0.064 0.000 1.167 181 P CA 0.335 63.343 63.100 -0.153 0.000 0.763 181 P CB 0.536 31.967 31.700 -0.449 0.000 0.835 182 R N -0.297 120.242 120.500 0.066 0.000 2.119 182 R HA 0.057 4.397 4.340 -0.000 0.000 0.222 182 R C 2.396 178.711 176.300 0.025 0.000 1.088 182 R CA 1.242 57.408 56.100 0.109 0.000 0.984 182 R CB -0.894 29.456 30.300 0.082 0.000 0.884 182 R HN 0.209 nan 8.270 nan 0.000 0.447 183 G N 0.420 109.195 108.800 -0.041 0.000 2.776 183 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.209 183 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.209 183 G C 1.155 176.041 174.900 -0.024 0.000 1.145 183 G CA 0.095 45.170 45.100 -0.042 0.000 0.791 183 G HN 0.144 nan 8.290 nan 0.000 0.530 184 L N -0.362 120.858 121.223 -0.004 0.000 2.638 184 L HA 0.371 4.711 4.340 -0.000 0.000 0.232 184 L C 0.685 177.587 176.870 0.053 0.000 1.099 184 L CA -0.179 54.688 54.840 0.045 0.000 0.883 184 L CB 0.135 42.251 42.059 0.094 0.000 1.136 184 L HN 0.064 nan 8.230 nan 0.000 0.492 185 L N 1.400 122.650 121.223 0.045 0.000 2.417 185 L HA 0.265 4.605 4.340 -0.000 0.000 0.268 185 L C -1.826 175.050 176.870 0.010 0.000 1.158 185 L CA -1.714 53.141 54.840 0.026 0.000 0.819 185 L CB -0.028 42.037 42.059 0.010 0.000 1.112 185 L HN -0.137 nan 8.230 nan 0.000 0.458 186 P HA 0.159 nan 4.420 nan 0.000 0.302 186 P C 0.043 177.333 177.300 -0.016 0.000 1.307 186 P CA -0.417 62.681 63.100 -0.003 0.000 0.754 186 P CB 0.966 32.662 31.700 -0.007 0.000 1.298 187 E N -0.875 119.314 120.200 -0.019 0.000 2.072 187 E HA -0.034 4.316 4.350 -0.000 0.000 0.190 187 E C 0.799 177.374 176.600 -0.041 0.000 0.982 187 E CA 0.856 57.240 56.400 -0.027 0.000 0.803 187 E CB -0.102 29.584 29.700 -0.024 0.000 0.755 187 E HN 0.306 nan 8.360 nan 0.000 0.453 188 S N -0.106 115.562 115.700 -0.054 0.000 2.554 188 S HA 0.264 4.734 4.470 -0.000 0.000 0.278 188 S C 0.259 174.816 174.600 -0.071 0.000 1.242 188 S CA -0.562 57.593 58.200 -0.076 0.000 1.051 188 S CB 0.704 63.833 63.200 -0.119 0.000 0.986 188 S HN 0.153 nan 8.310 nan 0.000 0.502 189 L N 2.979 124.169 121.223 -0.055 0.000 3.017 189 L HA 0.336 4.676 4.340 -0.000 0.000 0.255 189 L C -0.304 176.611 176.870 0.075 0.000 1.247 189 L CA -0.308 54.527 54.840 -0.008 0.000 1.038 189 L CB 0.057 42.109 42.059 -0.012 0.000 1.380 189 L HN 0.547 nan 8.230 nan 0.000 0.548 190 D N 0.939 121.295 120.400 -0.073 0.000 2.372 190 D HA 0.312 4.952 4.640 -0.000 0.000 0.243 190 D C -0.443 175.791 176.300 -0.110 0.000 1.121 190 D CA 0.625 54.526 54.000 -0.166 0.000 0.898 190 D CB 0.877 41.316 40.800 -0.602 0.000 1.202 190 D HN 0.125 nan 8.370 nan 0.000 0.428 191 Y N -1.930 118.294 120.300 -0.126 0.000 2.725 191 Y HA 0.590 5.139 4.550 -0.000 0.000 0.333 191 Y C -1.720 174.024 175.900 -0.259 0.000 1.242 191 Y CA -1.442 56.529 58.100 -0.216 0.000 1.059 191 Y CB 1.053 39.464 38.460 -0.081 0.000 1.306 191 Y HN 0.238 nan 8.280 nan 0.000 0.454 192 W N 0.894 122.379 121.300 0.308 0.000 2.666 192 W HA 0.615 5.275 4.660 -0.000 0.000 0.334 192 W C -0.837 175.903 176.519 0.368 0.000 1.051 192 W CA -0.764 56.699 57.345 0.195 0.000 1.224 192 W CB 2.391 31.953 29.460 0.170 0.000 1.405 192 W HN 0.707 nan 8.180 nan 0.000 0.513 193 T N 3.139 118.005 114.554 0.520 0.000 2.893 193 T HA 0.699 5.049 4.350 -0.000 0.000 0.293 193 T C -1.570 173.389 174.700 0.431 0.000 1.027 193 T CA -0.176 62.189 62.100 0.443 0.000 0.988 193 T CB 1.274 70.361 68.868 0.364 0.000 1.043 193 T HN 0.309 nan 8.240 nan 0.000 0.461 194 Y N 1.920 122.364 120.300 0.241 0.000 2.624 194 Y HA 0.738 5.288 4.550 -0.000 0.000 0.334 194 Y C -3.275 172.764 175.900 0.233 0.000 1.155 194 Y CA -2.733 55.485 58.100 0.197 0.000 1.046 194 Y CB 0.567 39.131 38.460 0.173 0.000 1.316 194 Y HN 0.385 nan 8.280 nan 0.000 0.457 195 P HA 0.472 nan 4.420 nan 0.000 0.287 195 P C -0.322 177.054 177.300 0.128 0.000 1.294 195 P CA 0.393 63.539 63.100 0.077 0.000 0.776 195 P CB 1.596 33.367 31.700 0.120 0.000 0.889 196 G N 1.659 110.522 108.800 0.104 0.000 3.214 196 G HA2 0.702 4.662 3.960 -0.000 0.000 0.188 196 G HA3 0.702 4.662 3.960 -0.000 0.000 0.188 196 G C -0.834 174.249 174.900 0.306 0.000 1.126 196 G CA -0.375 44.908 45.100 0.306 0.000 0.796 196 G HN 0.623 nan 8.290 nan 0.000 0.631 197 S N -1.750 114.228 115.700 0.464 0.000 2.776 197 S HA 0.689 5.159 4.470 -0.000 0.000 0.292 197 S C -0.747 174.088 174.600 0.391 0.000 1.187 197 S CA -0.736 57.644 58.200 0.300 0.000 0.834 197 S CB 0.831 64.146 63.200 0.192 0.000 1.199 197 S HN 0.554 nan 8.310 nan 0.000 0.514 198 L N 1.139 122.480 121.223 0.197 0.000 2.464 198 L HA 0.318 4.658 4.340 -0.000 0.000 0.264 198 L C 1.239 178.241 176.870 0.220 0.000 1.199 198 L CA -0.107 54.848 54.840 0.192 0.000 0.818 198 L CB 0.803 42.879 42.059 0.028 0.000 1.102 198 L HN 1.039 nan 8.230 nan 0.000 0.473 199 T N -3.296 111.431 114.554 0.289 0.000 3.105 199 T HA 0.114 4.463 4.350 -0.000 0.000 0.253 199 T C 0.308 175.125 174.700 0.195 0.000 1.047 199 T CA -0.078 62.194 62.100 0.287 0.000 0.944 199 T CB -0.320 68.768 68.868 0.367 0.000 1.016 199 T HN 0.733 nan 8.240 nan 0.000 0.544 200 T N -0.912 113.546 114.554 -0.159 0.000 2.903 200 T HA 0.587 4.936 4.350 -0.000 0.000 0.299 200 T C -3.432 170.557 174.700 -1.186 0.000 1.093 200 T CA -2.532 59.049 62.100 -0.866 0.000 1.002 200 T CB 1.927 70.303 68.868 -0.820 0.000 1.127 200 T HN -0.304 nan 8.240 nan 0.000 0.488 201 P HA 0.081 nan 4.420 nan 0.000 0.266 201 P C -1.577 175.022 177.300 -1.168 0.000 1.186 201 P CA -0.914 61.028 63.100 -1.930 0.000 0.767 201 P CB 0.038 30.079 31.700 -2.765 0.000 0.820 202 P HA -0.013 nan 4.420 nan 0.000 0.239 202 P C 0.386 177.371 177.300 -0.525 0.000 1.184 202 P CA 0.525 63.130 63.100 -0.823 0.000 0.760 202 P CB -0.052 31.490 31.700 -0.263 0.000 0.884 203 L N -3.294 117.658 121.223 -0.453 0.000 4.040 203 L HA -0.197 4.142 4.340 -0.000 0.000 0.410 203 L C -0.082 176.744 176.870 -0.073 0.000 1.187 203 L CA -0.279 54.437 54.840 -0.206 0.000 0.956 203 L CB -1.908 40.058 42.059 -0.155 0.000 2.022 203 L HN 0.018 nan 8.230 nan 0.000 0.897 204 L N 1.219 122.392 121.223 -0.083 0.000 2.540 204 L HA -0.024 4.316 4.340 -0.000 0.000 0.276 204 L C 1.406 178.281 176.870 0.008 0.000 1.212 204 L CA 0.732 55.551 54.840 -0.036 0.000 0.893 204 L CB 0.064 42.084 42.059 -0.065 0.000 1.138 204 L HN 0.140 nan 8.230 nan 0.000 0.491 205 E N 2.933 123.148 120.200 0.026 0.000 1.979 205 E HA 0.089 4.438 4.350 -0.000 0.000 0.285 205 E C 0.234 176.852 176.600 0.031 0.000 1.188 205 E CA -0.092 56.341 56.400 0.056 0.000 1.214 205 E CB -0.060 29.680 29.700 0.066 0.000 1.210 205 E HN 0.730 nan 8.360 nan 0.000 0.477 206 C N -1.092 118.215 119.300 0.011 0.000 3.240 206 C HA 0.421 4.881 4.460 -0.000 0.000 0.271 206 C C 0.380 175.360 174.990 -0.016 0.000 1.534 206 C CA -0.696 58.317 59.018 -0.009 0.000 1.796 206 C CB -1.098 26.610 27.740 -0.053 0.000 2.892 206 C HN 0.141 nan 8.230 nan 0.000 0.566 207 V N 1.505 121.395 119.914 -0.040 0.000 2.513 207 V HA 0.521 4.641 4.120 -0.000 0.000 0.299 207 V C 0.049 176.016 176.094 -0.212 0.000 1.035 207 V CA 0.210 62.397 62.300 -0.189 0.000 0.889 207 V CB 1.814 33.388 31.823 -0.416 0.000 0.988 207 V HN 0.415 nan 8.190 nan 0.000 0.440 208 T N 4.060 118.443 114.554 -0.285 0.000 2.753 208 T HA 0.357 4.706 4.350 -0.000 0.000 0.297 208 T C -0.680 173.811 174.700 -0.349 0.000 0.981 208 T CA -0.045 61.912 62.100 -0.238 0.000 0.956 208 T CB 0.191 68.917 68.868 -0.237 0.000 0.936 208 T HN 0.571 nan 8.240 nan 0.000 0.463 209 W N 3.592 124.686 121.300 -0.342 0.000 2.365 209 W HA 0.608 5.268 4.660 -0.000 0.000 0.316 209 W C -0.031 176.394 176.519 -0.156 0.000 1.164 209 W CA -0.825 56.339 57.345 -0.302 0.000 1.204 209 W CB 0.729 29.874 29.460 -0.524 0.000 1.213 209 W HN 0.428 nan 8.180 nan 0.000 0.539 210 I N 4.630 125.281 120.570 0.134 0.000 2.493 210 I HA 0.212 4.382 4.170 -0.000 0.000 0.279 210 I C -0.849 175.341 176.117 0.123 0.000 1.045 210 I CA -0.883 60.442 61.300 0.041 0.000 1.106 210 I CB 0.870 38.695 38.000 -0.292 0.000 1.216 210 I HN -0.082 nan 8.210 nan 0.000 0.459 211 V N 6.817 126.861 119.914 0.216 0.000 2.398 211 V HA 0.390 4.510 4.120 -0.000 0.000 0.286 211 V C 0.307 176.475 176.094 0.123 0.000 1.026 211 V CA -0.549 61.799 62.300 0.079 0.000 0.868 211 V CB 2.089 33.923 31.823 0.019 0.000 0.982 211 V HN 0.495 nan 8.190 nan 0.000 0.443 212 L N 4.941 126.133 121.223 -0.051 0.000 2.331 212 L HA 0.327 4.667 4.340 -0.000 0.000 0.278 212 L C 1.671 178.534 176.870 -0.011 0.000 1.106 212 L CA -0.079 54.739 54.840 -0.036 0.000 0.824 212 L CB 0.740 42.759 42.059 -0.068 0.000 1.142 212 L HN 0.707 nan 8.230 nan 0.000 0.443 213 K N 2.962 123.286 120.400 -0.127 0.000 2.097 213 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 213 K C 0.582 177.233 176.600 0.086 0.000 1.050 213 K CA 0.977 57.212 56.287 -0.088 0.000 0.938 213 K CB 0.289 32.437 32.500 -0.586 0.000 0.718 213 K HN 0.646 nan 8.250 nan 0.000 0.442 214 E N 2.627 122.817 120.200 -0.016 0.000 2.130 214 E HA 0.176 4.526 4.350 -0.000 0.000 0.284 214 E C -2.365 174.268 176.600 0.055 0.000 1.018 214 E CA -2.604 53.810 56.400 0.023 0.000 0.817 214 E CB 1.102 30.782 29.700 -0.034 0.000 1.078 214 E HN 0.126 nan 8.360 nan 0.000 0.396 215 P HA 0.145 nan 4.420 nan 0.000 0.276 215 P C -0.205 177.140 177.300 0.075 0.000 1.252 215 P CA -0.213 62.939 63.100 0.086 0.000 0.802 215 P CB 0.835 32.610 31.700 0.125 0.000 1.035 216 I N -2.695 117.917 120.570 0.070 0.000 2.822 216 I HA 0.614 4.784 4.170 -0.000 0.000 0.312 216 I C -0.123 176.041 176.117 0.078 0.000 1.011 216 I CA -0.873 60.465 61.300 0.062 0.000 1.105 216 I CB 1.782 39.813 38.000 0.052 0.000 1.291 216 I HN 0.072 nan 8.210 nan 0.000 0.474 217 S N 1.928 117.668 115.700 0.066 0.000 2.549 217 S HA 0.799 5.269 4.470 -0.000 0.000 0.297 217 S C -0.525 174.114 174.600 0.065 0.000 1.115 217 S CA -0.590 57.650 58.200 0.068 0.000 1.059 217 S CB 1.858 65.091 63.200 0.055 0.000 1.046 217 S HN 0.668 nan 8.310 nan 0.000 0.506 218 V N 0.438 120.392 119.914 0.067 0.000 2.971 218 V HA 0.835 4.955 4.120 -0.000 0.000 0.309 218 V C -0.007 176.122 176.094 0.059 0.000 1.130 218 V CA -1.111 61.231 62.300 0.071 0.000 0.964 218 V CB 1.384 33.263 31.823 0.092 0.000 1.029 218 V HN 0.870 nan 8.190 nan 0.000 0.427 219 S N 1.763 117.493 115.700 0.050 0.000 2.624 219 S HA 0.294 4.764 4.470 -0.000 0.000 0.263 219 S C 1.383 176.006 174.600 0.040 0.000 1.287 219 S CA 0.226 58.448 58.200 0.037 0.000 0.990 219 S CB 1.214 64.430 63.200 0.026 0.000 0.950 219 S HN 2.051 nan 8.310 nan 0.000 0.561 220 S N 0.396 116.113 115.700 0.030 0.000 2.428 220 S HA -0.078 4.392 4.470 -0.000 0.000 0.230 220 S C 1.243 175.856 174.600 0.022 0.000 1.014 220 S CA 0.830 59.047 58.200 0.029 0.000 0.957 220 S CB -0.719 62.493 63.200 0.021 0.000 0.784 220 S HN 0.772 nan 8.310 nan 0.000 0.499 221 E N 2.045 122.252 120.200 0.012 0.000 2.072 221 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 221 E C 2.311 178.901 176.600 -0.017 0.000 0.985 221 E CA 1.456 57.853 56.400 -0.005 0.000 0.801 221 E CB -0.500 29.194 29.700 -0.010 0.000 0.750 221 E HN 0.682 nan 8.360 nan 0.000 0.452 222 Q N 0.078 119.877 119.800 -0.000 0.000 2.046 222 Q HA -0.105 4.235 4.340 -0.000 0.000 0.200 222 Q C 2.287 178.327 176.000 0.067 0.000 0.975 222 Q CA 1.281 57.080 55.803 -0.008 0.000 0.836 222 Q CB -0.150 28.616 28.738 0.046 0.000 0.896 222 Q HN 0.125 nan 8.270 nan 0.000 0.428 223 V N 0.833 120.816 119.914 0.115 0.000 2.220 223 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 223 V C 2.170 178.333 176.094 0.115 0.000 1.049 223 V CA 1.511 63.904 62.300 0.155 0.000 1.003 223 V CB -0.521 31.357 31.823 0.091 0.000 0.634 223 V HN 0.347 nan 8.190 nan 0.000 0.444 224 L N -0.061 121.192 121.223 0.050 0.000 2.051 224 L HA -0.239 4.101 4.340 -0.000 0.000 0.214 224 L C 2.402 179.269 176.870 -0.004 0.000 1.076 224 L CA 1.895 56.748 54.840 0.023 0.000 0.758 224 L CB -1.234 40.829 42.059 0.005 0.000 0.890 224 L HN 0.368 nan 8.230 nan 0.000 0.433 225 K N -1.817 118.550 120.400 -0.056 0.000 2.211 225 K HA -0.139 4.180 4.320 -0.000 0.000 0.203 225 K C 2.179 178.677 176.600 -0.169 0.000 1.050 225 K CA 1.097 57.297 56.287 -0.145 0.000 0.945 225 K CB -0.217 32.137 32.500 -0.244 0.000 0.732 225 K HN 0.254 nan 8.250 nan 0.000 0.451 226 F N 1.051 120.935 119.950 -0.109 0.000 2.367 226 F HA -0.032 4.495 4.527 -0.000 0.000 0.298 226 F C 2.128 177.865 175.800 -0.106 0.000 1.094 226 F CA 0.588 58.504 58.000 -0.141 0.000 1.409 226 F CB 0.197 39.103 39.000 -0.156 0.000 1.064 226 F HN -0.100 nan 8.300 nan 0.000 0.528 227 R N 0.287 120.850 120.500 0.105 0.000 2.316 227 R HA -0.037 4.303 4.340 -0.000 0.000 0.202 227 R C 1.232 177.527 176.300 -0.009 0.000 1.029 227 R CA 0.529 56.650 56.100 0.036 0.000 1.018 227 R CB -0.143 30.180 30.300 0.038 0.000 0.888 227 R HN 0.228 nan 8.270 nan 0.000 0.471 228 K N 0.583 120.973 120.400 -0.018 0.000 2.404 228 K HA 0.150 4.470 4.320 -0.000 0.000 0.194 228 K C 0.605 177.176 176.600 -0.048 0.000 1.023 228 K CA 0.123 56.388 56.287 -0.036 0.000 1.094 228 K CB 0.373 32.849 32.500 -0.040 0.000 0.841 228 K HN 0.128 nan 8.250 nan 0.000 0.523 229 L N 1.306 122.498 121.223 -0.052 0.000 2.476 229 L HA 0.054 4.393 4.340 -0.000 0.000 0.255 229 L C 0.249 177.048 176.870 -0.117 0.000 1.218 229 L CA -0.004 54.801 54.840 -0.058 0.000 0.819 229 L CB 0.223 42.269 42.059 -0.023 0.000 1.119 229 L HN 0.100 nan 8.230 nan 0.000 0.485 230 N N -0.577 118.068 118.700 -0.093 0.000 2.314 230 N HA 0.267 5.007 4.740 -0.000 0.000 0.304 230 N C -0.039 175.436 175.510 -0.059 0.000 1.073 230 N CA -0.725 52.274 53.050 -0.085 0.000 0.822 230 N CB 1.714 40.200 38.487 -0.003 0.000 1.280 230 N HN 0.354 nan 8.380 nan 0.000 0.489 231 F N 0.690 120.671 119.950 0.052 0.000 2.206 231 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 231 F C 1.687 177.507 175.800 0.034 0.000 1.090 231 F CA 0.411 58.444 58.000 0.055 0.000 1.323 231 F CB -0.282 38.762 39.000 0.072 0.000 1.028 231 F HN 0.512 nan 8.300 nan 0.000 0.492 232 N N 0.723 119.552 118.700 0.215 0.000 2.399 232 N HA 0.163 4.903 4.740 -0.000 0.000 0.250 232 N C 0.402 175.958 175.510 0.077 0.000 1.272 232 N CA 0.394 53.518 53.050 0.124 0.000 0.928 232 N CB 0.716 39.264 38.487 0.101 0.000 1.158 232 N HN 0.112 nan 8.380 nan 0.000 0.463 233 G N -0.662 108.171 108.800 0.054 0.000 2.502 233 G HA2 0.157 4.117 3.960 -0.000 0.000 0.305 233 G HA3 0.157 4.117 3.960 -0.000 0.000 0.305 233 G C -0.486 174.431 174.900 0.028 0.000 1.190 233 G CA -0.615 44.505 45.100 0.034 0.000 0.933 233 G HN 0.723 nan 8.290 nan 0.000 0.503 234 E N -0.603 119.608 120.200 0.020 0.000 2.502 234 E HA 0.294 4.644 4.350 -0.000 0.000 0.261 234 E C 1.087 177.697 176.600 0.017 0.000 0.974 234 E CA 1.118 57.528 56.400 0.016 0.000 0.936 234 E CB 0.100 29.806 29.700 0.011 0.000 0.926 234 E HN 1.072 nan 8.360 nan 0.000 0.459 235 G N 3.613 112.423 108.800 0.017 0.000 2.353 235 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.294 235 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.294 235 G C -0.394 174.518 174.900 0.021 0.000 1.077 235 G CA 0.605 45.714 45.100 0.017 0.000 1.098 235 G HN 0.544 nan 8.290 nan 0.000 0.511 236 E N -0.715 119.501 120.200 0.026 0.000 2.412 236 E HA 0.373 4.723 4.350 -0.000 0.000 0.279 236 E C -2.806 173.816 176.600 0.037 0.000 0.984 236 E CA -2.086 54.333 56.400 0.033 0.000 0.788 236 E CB 1.896 31.619 29.700 0.039 0.000 1.277 236 E HN 0.089 nan 8.360 nan 0.000 0.455 237 P HA -0.010 nan 4.420 nan 0.000 0.267 237 P C -0.727 176.605 177.300 0.054 0.000 1.205 237 P CA 0.140 63.266 63.100 0.043 0.000 0.765 237 P CB 0.365 32.092 31.700 0.045 0.000 0.828 238 E N 2.701 122.930 120.200 0.047 0.000 2.417 238 E HA -0.030 4.319 4.350 -0.000 0.000 0.261 238 E C -0.603 176.041 176.600 0.073 0.000 1.000 238 E CA 0.240 56.671 56.400 0.051 0.000 0.919 238 E CB 0.202 29.922 29.700 0.035 0.000 0.955 238 E HN 0.362 nan 8.360 nan 0.000 0.455 239 E N 4.780 125.040 120.200 0.099 0.000 2.402 239 E HA 0.196 4.546 4.350 -0.000 0.000 0.244 239 E C -0.755 175.919 176.600 0.122 0.000 0.945 239 E CA -0.403 56.095 56.400 0.163 0.000 0.774 239 E CB 1.029 30.882 29.700 0.255 0.000 1.296 239 E HN 0.533 nan 8.360 nan 0.000 0.414 240 L N 2.869 124.123 121.223 0.051 0.000 2.559 240 L HA 0.043 4.382 4.340 -0.000 0.000 0.282 240 L C 0.864 177.551 176.870 -0.305 0.000 1.232 240 L CA 0.550 55.347 54.840 -0.071 0.000 0.885 240 L CB 0.198 42.247 42.059 -0.016 0.000 1.131 240 L HN 0.559 nan 8.230 nan 0.000 0.498 241 M N 5.834 125.083 119.600 -0.585 0.000 3.596 241 M HA 0.206 4.686 4.480 -0.000 0.000 0.219 241 M C -0.555 175.461 176.300 -0.474 0.000 1.471 241 M CA -0.301 54.301 55.300 -1.164 0.000 1.644 241 M CB -0.289 31.839 32.600 -0.786 0.000 1.083 241 M HN 0.451 nan 8.290 nan 0.000 0.579 242 V N -1.422 118.386 119.914 -0.178 0.000 2.960 242 V HA 0.600 4.719 4.120 -0.000 0.000 0.315 242 V C -0.067 176.161 176.094 0.224 0.000 1.087 242 V CA -0.875 61.463 62.300 0.064 0.000 0.982 242 V CB 1.857 33.730 31.823 0.084 0.000 1.039 242 V HN 0.586 nan 8.190 nan 0.000 0.437 243 D N 1.988 122.558 120.400 0.285 0.000 2.723 243 D HA -0.153 4.487 4.640 -0.000 0.000 0.236 243 D C 0.164 176.449 176.300 -0.024 0.000 1.138 243 D CA 1.373 55.567 54.000 0.323 0.000 0.676 243 D CB -1.015 39.909 40.800 0.208 0.000 1.069 243 D HN 1.061 nan 8.370 nan 0.000 0.430 244 N N 0.550 119.260 118.700 0.017 0.000 3.209 244 N HA 0.110 4.850 4.740 -0.000 0.000 0.309 244 N C -0.188 175.124 175.510 -0.329 0.000 1.384 244 N CA -0.572 52.042 53.050 -0.726 0.000 1.173 244 N CB -0.402 37.983 38.487 -0.170 0.000 1.460 244 N HN 0.414 nan 8.380 nan 0.000 0.534 245 W N -0.318 120.889 121.300 -0.155 0.000 2.936 245 W HA 0.519 5.179 4.660 -0.000 0.000 0.338 245 W C -0.683 175.990 176.519 0.257 0.000 1.121 245 W CA -1.019 56.424 57.345 0.163 0.000 1.209 245 W CB 0.832 30.357 29.460 0.109 0.000 1.420 245 W HN -0.087 nan 8.180 nan 0.000 0.516 246 R N 3.799 124.570 120.500 0.452 0.000 2.312 246 R HA 0.406 4.746 4.340 -0.000 0.000 0.311 246 R C -2.136 174.319 176.300 0.258 0.000 1.004 246 R CA -1.530 54.699 56.100 0.214 0.000 0.902 246 R CB 1.357 31.800 30.300 0.238 0.000 1.073 246 R HN 0.121 nan 8.270 nan 0.000 0.457 247 P HA 0.023 nan 4.420 nan 0.000 0.271 247 P C -0.867 176.492 177.300 0.098 0.000 1.233 247 P CA -0.243 62.999 63.100 0.238 0.000 0.789 247 P CB 0.452 32.216 31.700 0.106 0.000 0.951 248 A N 1.827 124.688 122.820 0.069 0.000 2.531 248 A HA 0.094 4.414 4.320 -0.000 0.000 0.236 248 A C 0.464 178.026 177.584 -0.037 0.000 1.062 248 A CA 0.324 52.344 52.037 -0.029 0.000 0.760 248 A CB -0.475 18.500 19.000 -0.041 0.000 0.995 248 A HN 0.437 nan 8.150 nan 0.000 0.501 249 Q N 0.694 120.457 119.800 -0.061 0.000 2.241 249 Q HA 0.489 4.829 4.340 -0.000 0.000 0.262 249 Q C -2.540 173.434 176.000 -0.045 0.000 1.014 249 Q CA -2.144 53.636 55.803 -0.038 0.000 0.885 249 Q CB 0.308 29.038 28.738 -0.013 0.000 1.311 249 Q HN 0.475 nan 8.270 nan 0.000 0.461 250 P HA -0.003 nan 4.420 nan 0.000 0.267 250 P C 0.401 177.686 177.300 -0.025 0.000 1.209 250 P CA -0.075 63.008 63.100 -0.029 0.000 0.763 250 P CB 0.406 32.096 31.700 -0.018 0.000 0.816 251 L N 3.268 124.464 121.223 -0.045 0.000 2.395 251 L HA -0.058 4.282 4.340 -0.000 0.000 0.218 251 L C 0.949 177.816 176.870 -0.006 0.000 1.130 251 L CA 1.394 56.206 54.840 -0.047 0.000 0.826 251 L CB -0.715 41.293 42.059 -0.085 0.000 0.941 251 L HN 0.250 nan 8.230 nan 0.000 0.451 252 K N -0.249 120.148 120.400 -0.004 0.000 1.791 252 K HA -0.342 3.978 4.320 -0.000 0.000 0.140 252 K C 0.545 177.148 176.600 0.005 0.000 1.312 252 K CA 2.128 58.420 56.287 0.007 0.000 0.382 252 K CB -1.658 30.857 32.500 0.025 0.000 0.635 252 K HN 0.444 nan 8.250 nan 0.000 0.838 253 N N 0.939 119.650 118.700 0.018 0.000 2.351 253 N HA 0.149 4.889 4.740 -0.000 0.000 0.254 253 N C -0.609 174.918 175.510 0.028 0.000 1.241 253 N CA -0.262 52.797 53.050 0.016 0.000 0.883 253 N CB 0.626 39.122 38.487 0.015 0.000 1.202 253 N HN 0.173 nan 8.380 nan 0.000 0.512 254 R N 0.935 121.460 120.500 0.041 0.000 2.734 254 R HA 0.116 4.456 4.340 -0.000 0.000 0.266 254 R C 0.030 176.364 176.300 0.058 0.000 1.044 254 R CA 0.361 56.505 56.100 0.073 0.000 1.128 254 R CB 0.435 30.810 30.300 0.125 0.000 1.010 254 R HN 0.204 nan 8.270 nan 0.000 0.461 255 Q N 2.305 122.154 119.800 0.082 0.000 2.290 255 Q HA 0.337 4.677 4.340 -0.000 0.000 0.259 255 Q C -0.421 175.643 176.000 0.107 0.000 0.941 255 Q CA -0.335 55.508 55.803 0.067 0.000 0.912 255 Q CB 1.779 30.550 28.738 0.056 0.000 1.244 255 Q HN 0.438 nan 8.270 nan 0.000 0.441 256 I N 3.154 123.768 120.570 0.072 0.000 2.315 256 I HA 0.270 4.439 4.170 -0.000 0.000 0.291 256 I C 0.104 176.296 176.117 0.125 0.000 1.006 256 I CA -0.582 60.792 61.300 0.122 0.000 1.265 256 I CB 0.681 38.685 38.000 0.006 0.000 1.387 256 I HN 0.284 nan 8.210 nan 0.000 0.475 257 K N 5.385 125.884 120.400 0.165 0.000 2.164 257 K HA 0.744 5.064 4.320 -0.000 0.000 0.258 257 K C -0.576 176.057 176.600 0.055 0.000 0.951 257 K CA -0.679 55.652 56.287 0.074 0.000 0.844 257 K CB 2.501 35.012 32.500 0.019 0.000 1.099 257 K HN 0.647 nan 8.250 nan 0.000 0.435 258 A N 0.941 123.696 122.820 -0.109 0.000 2.303 258 A HA 0.268 4.587 4.320 -0.000 0.000 0.317 258 A C 0.915 178.213 177.584 -0.475 0.000 1.149 258 A CA -0.507 51.261 52.037 -0.448 0.000 0.822 258 A CB 0.667 19.241 19.000 -0.709 0.000 1.131 258 A HN 0.788 nan 8.150 nan 0.000 0.493 259 S N 0.626 115.953 115.700 -0.621 0.000 2.548 259 S HA 0.237 4.706 4.470 -0.000 0.000 0.215 259 S C 0.120 174.755 174.600 0.057 0.000 0.976 259 S CA 0.016 57.967 58.200 -0.414 0.000 0.908 259 S CB -0.661 61.987 63.200 -0.920 0.000 0.781 259 S HN 0.827 nan 8.310 nan 0.000 0.519 260 F N 0.158 120.081 119.950 -0.045 0.000 2.508 260 F HA 0.732 5.258 4.527 -0.000 0.000 0.325 260 F C 0.124 175.875 175.800 -0.082 0.000 1.090 260 F CA -1.591 56.384 58.000 -0.042 0.000 0.945 260 F CB 1.112 40.017 39.000 -0.159 0.000 1.156 260 F HN -0.311 nan 8.300 nan 0.000 0.463 261 K N 0.000 120.189 120.400 -0.352 0.000 2.780 261 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 261 K CA 0.000 55.938 56.287 -0.582 0.000 0.838 261 K CB 0.000 32.098 32.500 -0.670 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543