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 1ze8_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG 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 0.000 175.165 175.328 -0.272 0.000 0.993 3 H CA 0.000 55.835 56.048 -0.354 0.000 1.023 3 H CB 0.000 29.623 29.762 -0.232 0.000 1.292 4 H N 1.137 120.265 119.070 0.096 0.000 2.417 4 H HA 0.139 4.672 4.556 -0.038 0.000 0.325 4 H C 0.788 176.156 175.328 0.066 0.000 1.549 4 H CA -0.755 55.343 56.048 0.083 0.000 1.476 4 H CB 0.811 30.598 29.762 0.042 0.000 1.732 4 H HN 0.595 nan 8.280 nan 0.000 0.695 5 W N 0.320 121.768 121.300 0.247 0.000 2.187 5 W HA 0.418 5.088 4.660 0.016 0.000 0.348 5 W C -0.397 176.206 176.519 0.141 0.000 1.282 5 W CA 0.010 57.447 57.345 0.153 0.000 1.271 5 W CB -0.244 29.122 29.460 -0.158 0.000 1.170 5 W HN 0.781 nan 8.180 nan 0.000 0.583 6 G N 1.279 110.263 108.800 0.306 0.000 2.896 6 G HA2 0.444 4.391 3.960 -0.021 0.000 0.247 6 G HA3 0.444 4.391 3.960 -0.021 0.000 0.247 6 G C -1.706 173.197 174.900 0.005 0.000 1.187 6 G CA -0.688 44.389 45.100 -0.038 0.000 0.837 6 G HN 0.464 nan 8.290 nan 0.000 0.559 7 Y N 0.557 120.870 120.300 0.021 0.000 2.675 7 Y HA 0.429 4.958 4.550 -0.034 0.000 0.248 7 Y C 1.524 177.356 175.900 -0.113 0.000 1.161 7 Y CA -0.242 57.853 58.100 -0.008 0.000 1.203 7 Y CB 1.004 39.452 38.460 -0.020 0.000 1.262 7 Y HN 0.663 nan 8.280 nan 0.000 0.544 8 G N 0.203 108.995 108.800 -0.014 0.000 2.535 8 G HA2 0.126 4.073 3.960 -0.021 0.000 0.282 8 G HA3 0.126 4.073 3.960 -0.021 0.000 0.282 8 G C 0.910 175.773 174.900 -0.062 0.000 1.350 8 G CA -0.228 44.848 45.100 -0.041 0.000 1.039 8 G HN 0.110 nan 8.290 nan 0.000 0.509 9 K N -1.205 119.118 120.400 -0.127 0.000 2.155 9 K HA -0.034 4.274 4.320 -0.021 0.000 0.203 9 K C 1.801 178.227 176.600 -0.291 0.000 1.052 9 K CA 1.520 57.665 56.287 -0.238 0.000 0.948 9 K CB -0.182 32.091 32.500 -0.379 0.000 0.728 9 K HN 0.566 nan 8.250 nan 0.000 0.448 10 H N -0.842 118.179 119.070 -0.081 0.000 2.595 10 H HA 0.152 4.694 4.556 -0.023 0.000 0.265 10 H C 0.311 175.249 175.328 -0.650 0.000 0.953 10 H CA 0.970 56.827 56.048 -0.319 0.000 1.197 10 H CB 0.364 30.004 29.762 -0.205 0.000 1.438 10 H HN 0.398 nan 8.280 nan 0.000 0.531 11 N N 0.188 118.787 118.700 -0.168 0.000 2.184 11 N HA 0.074 4.801 4.740 -0.021 0.000 0.234 11 N C 0.809 176.440 175.510 0.201 0.000 1.282 11 N CA 0.032 53.076 53.050 -0.009 0.000 0.877 11 N CB 0.014 38.526 38.487 0.043 0.000 1.184 11 N HN 0.039 nan 8.380 nan 0.000 0.510 12 G N 1.285 110.143 108.800 0.098 0.000 2.553 12 G HA2 0.288 4.236 3.960 -0.021 0.000 0.278 12 G HA3 0.288 4.236 3.960 -0.021 0.000 0.278 12 G C -1.454 173.048 174.900 -0.663 0.000 1.349 12 G CA -1.144 43.881 45.100 -0.125 0.000 1.037 12 G HN -0.075 nan 8.290 nan 0.000 0.508 13 P HA -0.161 nan 4.420 nan 0.000 0.218 13 P C 1.483 178.343 177.300 -0.733 0.000 1.154 13 P CA 1.298 63.457 63.100 -1.568 0.000 0.872 13 P CB 0.225 31.349 31.700 -0.960 0.000 0.790 14 E N -2.216 117.728 120.200 -0.426 0.000 2.478 14 E HA -0.118 4.220 4.350 -0.021 0.000 0.198 14 E C 1.467 177.947 176.600 -0.199 0.000 1.046 14 E CA 0.836 57.078 56.400 -0.264 0.000 0.870 14 E CB -0.613 28.911 29.700 -0.293 0.000 0.818 14 E HN 0.550 nan 8.360 nan 0.000 0.527 15 H N -2.073 116.968 119.070 -0.049 0.000 2.729 15 H HA 0.029 4.573 4.556 -0.020 0.000 0.263 15 H C 1.237 176.661 175.328 0.160 0.000 0.961 15 H CA -0.054 56.028 56.048 0.057 0.000 1.217 15 H CB 0.189 29.997 29.762 0.077 0.000 1.447 15 H HN 0.190 nan 8.280 nan 0.000 0.496 16 W N 2.020 123.415 121.300 0.159 0.000 2.325 16 W HA -0.174 4.473 4.660 -0.021 0.000 0.299 16 W C 2.479 179.076 176.519 0.129 0.000 1.215 16 W CA 1.534 58.975 57.345 0.160 0.000 1.244 16 W CB -1.350 28.164 29.460 0.089 0.000 1.140 16 W HN 0.571 nan 8.180 nan 0.000 0.523 17 H N -0.670 118.581 119.070 0.302 0.000 2.457 17 H HA -0.081 4.463 4.556 -0.020 0.000 0.297 17 H C 1.865 177.265 175.328 0.120 0.000 1.092 17 H CA 1.975 58.133 56.048 0.183 0.000 1.309 17 H CB -0.674 29.148 29.762 0.099 0.000 1.382 17 H HN 0.053 nan 8.280 nan 0.000 0.535 18 K N -0.061 120.032 120.400 -0.511 0.000 2.026 18 K HA -0.118 4.190 4.320 -0.021 0.000 0.208 18 K C 1.242 177.724 176.600 -0.197 0.000 1.048 18 K CA 1.622 57.700 56.287 -0.348 0.000 0.929 18 K CB 0.103 32.421 32.500 -0.302 0.000 0.713 18 K HN 0.353 nan 8.250 nan 0.000 0.439 19 D N -1.027 119.222 120.400 -0.253 0.000 2.301 19 D HA 0.030 4.657 4.640 -0.021 0.000 0.206 19 D C -0.338 175.484 176.300 -0.797 0.000 0.979 19 D CA 0.695 54.359 54.000 -0.560 0.000 0.874 19 D CB 0.411 40.727 40.800 -0.807 0.000 0.968 19 D HN 0.011 nan 8.370 nan 0.000 0.510 20 F N -0.257 119.689 119.950 -0.007 0.000 2.550 20 F HA 0.327 4.840 4.527 -0.024 0.000 0.348 20 F C -1.818 174.009 175.800 0.045 0.000 1.219 20 F CA -2.192 55.799 58.000 -0.015 0.000 1.203 20 F CB 1.821 40.769 39.000 -0.088 0.000 1.436 20 F HN -0.231 nan 8.300 nan 0.000 0.541 21 P HA -0.219 nan 4.420 nan 0.000 0.217 21 P C 2.029 179.417 177.300 0.146 0.000 1.148 21 P CA 1.339 64.527 63.100 0.147 0.000 0.834 21 P CB 0.372 32.126 31.700 0.089 0.000 0.783 22 I N -1.264 119.388 120.570 0.137 0.000 3.010 22 I HA -0.188 3.969 4.170 -0.021 0.000 0.271 22 I C 1.706 177.893 176.117 0.116 0.000 1.293 22 I CA 0.479 61.842 61.300 0.105 0.000 1.452 22 I CB -0.186 37.864 38.000 0.083 0.000 1.082 22 I HN -0.099 nan 8.210 nan 0.000 0.484 23 A N 0.487 123.406 122.820 0.166 0.000 2.076 23 A HA -0.201 4.106 4.320 -0.021 0.000 0.220 23 A C 2.002 179.661 177.584 0.124 0.000 1.160 23 A CA 1.387 53.532 52.037 0.180 0.000 0.653 23 A CB -0.309 18.864 19.000 0.288 0.000 0.801 23 A HN 0.483 nan 8.150 nan 0.000 0.455 24 K N -0.120 120.339 120.400 0.099 0.000 2.498 24 K HA 0.226 4.534 4.320 -0.021 0.000 0.207 24 K C 1.028 177.655 176.600 0.046 0.000 1.033 24 K CA 0.078 56.394 56.287 0.047 0.000 1.138 24 K CB 0.482 32.991 32.500 0.014 0.000 0.860 24 K HN 0.402 nan 8.250 nan 0.000 0.490 25 G N 1.109 109.946 108.800 0.062 0.000 2.590 25 G HA2 -0.091 3.857 3.960 -0.021 0.000 0.276 25 G HA3 -0.091 3.857 3.960 -0.021 0.000 0.276 25 G C 0.579 175.510 174.900 0.052 0.000 1.337 25 G CA -0.244 44.890 45.100 0.056 0.000 1.030 25 G HN 0.121 nan 8.290 nan 0.000 0.534 26 E N -0.561 119.671 120.200 0.054 0.000 2.447 26 E HA 0.005 4.342 4.350 -0.021 0.000 0.195 26 E C 1.266 177.912 176.600 0.076 0.000 1.028 26 E CA 0.312 56.745 56.400 0.055 0.000 0.876 26 E CB 0.335 30.064 29.700 0.048 0.000 0.885 26 E HN 0.648 nan 8.360 nan 0.000 0.500 27 R N 0.517 121.073 120.500 0.093 0.000 2.638 27 R HA 0.286 4.613 4.340 -0.021 0.000 0.269 27 R C -0.114 176.281 176.300 0.157 0.000 1.393 27 R CA -0.419 55.762 56.100 0.135 0.000 1.531 27 R CB 0.364 30.743 30.300 0.131 0.000 1.327 27 R HN -0.234 nan 8.270 nan 0.000 0.709 28 Q N 0.880 120.762 119.800 0.136 0.000 2.260 28 Q HA 0.432 4.760 4.340 -0.021 0.000 0.238 28 Q C -0.406 175.686 176.000 0.154 0.000 0.948 28 Q CA -0.180 55.703 55.803 0.134 0.000 0.895 28 Q CB 2.096 30.891 28.738 0.095 0.000 1.218 28 Q HN 0.377 nan 8.270 nan 0.000 0.470 29 S N 1.692 117.472 115.700 0.134 0.000 2.599 29 S HA 0.652 5.109 4.470 -0.021 0.000 0.294 29 S C -2.374 172.198 174.600 -0.048 0.000 1.094 29 S CA -1.109 57.106 58.200 0.026 0.000 0.931 29 S CB 2.192 65.411 63.200 0.031 0.000 1.093 29 S HN 0.444 nan 8.310 nan 0.000 0.488 30 P HA 0.531 nan 4.420 nan 0.000 0.293 30 P C -0.993 176.115 177.300 -0.320 0.000 1.304 30 P CA -0.440 62.297 63.100 -0.605 0.000 0.767 30 P CB 0.596 31.779 31.700 -0.860 0.000 1.247 31 V N -4.543 115.161 119.914 -0.351 0.000 3.159 31 V HA 0.536 4.644 4.120 -0.021 0.000 0.308 31 V C -0.886 175.123 176.094 -0.141 0.000 1.190 31 V CA -1.092 61.080 62.300 -0.213 0.000 1.037 31 V CB 1.448 33.074 31.823 -0.330 0.000 1.060 31 V HN 0.441 nan 8.190 nan 0.000 0.437 32 D N 0.944 121.268 120.400 -0.125 0.000 2.304 32 D HA 0.438 5.066 4.640 -0.021 0.000 0.250 32 D C -0.368 175.833 176.300 -0.164 0.000 1.107 32 D CA -0.133 53.807 54.000 -0.101 0.000 0.885 32 D CB 1.032 41.779 40.800 -0.088 0.000 1.192 32 D HN 0.659 nan 8.370 nan 0.000 0.436 33 I N 3.490 123.943 120.570 -0.194 0.000 2.307 33 I HA 0.100 4.257 4.170 -0.021 0.000 0.287 33 I C 0.107 176.010 176.117 -0.357 0.000 1.054 33 I CA -0.504 60.584 61.300 -0.354 0.000 1.218 33 I CB 0.850 38.504 38.000 -0.577 0.000 1.398 33 I HN 0.377 nan 8.210 nan 0.000 0.475 34 D N 5.758 126.009 120.400 -0.248 0.000 2.402 34 D HA -0.012 4.616 4.640 -0.021 0.000 0.235 34 D C 1.532 177.723 176.300 -0.182 0.000 1.226 34 D CA -0.021 53.886 54.000 -0.155 0.000 0.918 34 D CB 1.138 41.894 40.800 -0.073 0.000 1.043 34 D HN 0.669 nan 8.370 nan 0.000 0.506 35 T N 1.574 115.987 114.554 -0.235 0.000 2.778 35 T HA -0.253 4.085 4.350 -0.021 0.000 0.269 35 T C 1.450 176.057 174.700 -0.155 0.000 1.050 35 T CA 1.348 63.328 62.100 -0.200 0.000 1.137 35 T CB -0.456 68.320 68.868 -0.153 0.000 0.860 35 T HN 0.513 nan 8.240 nan 0.000 0.468 36 H N 0.407 119.479 119.070 0.004 0.000 2.502 36 H HA 0.165 4.709 4.556 -0.021 0.000 0.283 36 H C 2.334 177.664 175.328 0.003 0.000 1.015 36 H CA 1.526 57.582 56.048 0.015 0.000 1.298 36 H CB -0.023 29.743 29.762 0.006 0.000 1.411 36 H HN 0.386 nan 8.280 nan 0.000 0.556 37 T N -0.220 114.379 114.554 0.075 0.000 3.051 37 T HA 0.234 4.572 4.350 -0.021 0.000 0.255 37 T C 1.074 175.786 174.700 0.019 0.000 1.085 37 T CA 0.399 62.522 62.100 0.037 0.000 1.109 37 T CB -0.037 68.838 68.868 0.010 0.000 0.921 37 T HN 0.357 nan 8.240 nan 0.000 0.488 38 A N 2.147 124.969 122.820 0.003 0.000 2.488 38 A HA 0.384 4.691 4.320 -0.021 0.000 0.249 38 A C 0.284 177.895 177.584 0.045 0.000 1.083 38 A CA 0.004 52.062 52.037 0.035 0.000 0.768 38 A CB 0.073 19.120 19.000 0.078 0.000 1.017 38 A HN 0.319 nan 8.150 nan 0.000 0.496 39 K N 2.350 122.774 120.400 0.041 0.000 2.182 39 K HA 0.350 4.657 4.320 -0.021 0.000 0.262 39 K C -0.908 175.699 176.600 0.011 0.000 0.957 39 K CA -0.663 55.641 56.287 0.029 0.000 0.842 39 K CB 0.797 33.310 32.500 0.022 0.000 1.099 39 K HN 0.672 nan 8.250 nan 0.000 0.438 40 Y N 2.945 123.175 120.300 -0.118 0.000 2.712 40 Y HA 0.003 4.540 4.550 -0.021 0.000 0.333 40 Y C -0.501 175.344 175.900 -0.092 0.000 1.225 40 Y CA 0.322 58.325 58.100 -0.162 0.000 1.499 40 Y CB 0.567 38.934 38.460 -0.155 0.000 1.288 40 Y HN 0.558 nan 8.280 nan 0.000 0.575 41 D N 8.607 128.534 120.400 -0.788 0.000 2.462 41 D HA 0.265 4.892 4.640 -0.021 0.000 0.245 41 D C -2.101 173.684 176.300 -0.858 0.000 1.122 41 D CA -2.315 51.309 54.000 -0.627 0.000 0.864 41 D CB 1.746 42.383 40.800 -0.272 0.000 1.098 41 D HN 0.397 nan 8.370 nan 0.000 0.541 42 P HA -0.081 nan 4.420 nan 0.000 0.229 42 P C 0.918 178.102 177.300 -0.195 0.000 1.160 42 P CA 0.428 63.266 63.100 -0.437 0.000 0.777 42 P CB 0.203 31.785 31.700 -0.196 0.000 0.814 43 S N -0.989 114.608 115.700 -0.172 0.000 2.607 43 S HA 0.054 4.511 4.470 -0.021 0.000 0.224 43 S C 0.837 175.400 174.600 -0.060 0.000 0.969 43 S CA -0.214 57.935 58.200 -0.086 0.000 0.927 43 S CB -1.139 62.022 63.200 -0.065 0.000 0.772 43 S HN 0.060 nan 8.310 nan 0.000 0.533 44 L N 2.073 123.248 121.223 -0.080 0.000 2.305 44 L HA 0.388 4.716 4.340 -0.021 0.000 0.281 44 L C 0.320 177.199 176.870 0.015 0.000 1.085 44 L CA -0.535 54.298 54.840 -0.012 0.000 0.813 44 L CB 0.923 42.983 42.059 0.003 0.000 1.157 44 L HN 0.107 nan 8.230 nan 0.000 0.436 45 K N 3.386 123.805 120.400 0.032 0.000 2.090 45 K HA 0.403 4.711 4.320 -0.021 0.000 0.250 45 K C -2.374 174.258 176.600 0.052 0.000 1.004 45 K CA -1.785 54.518 56.287 0.027 0.000 0.919 45 K CB 0.226 32.731 32.500 0.008 0.000 1.045 45 K HN 0.258 nan 8.250 nan 0.000 0.471 46 P HA -0.050 nan 4.420 nan 0.000 0.264 46 P C -0.810 176.507 177.300 0.029 0.000 1.193 46 P CA -0.249 62.879 63.100 0.046 0.000 0.763 46 P CB 0.338 32.049 31.700 0.018 0.000 0.810 47 L N 3.394 124.652 121.223 0.057 0.000 2.426 47 L HA 0.316 4.644 4.340 -0.021 0.000 0.271 47 L C 0.202 177.020 176.870 -0.086 0.000 1.169 47 L CA 0.672 55.487 54.840 -0.042 0.000 0.836 47 L CB 0.450 42.468 42.059 -0.068 0.000 1.112 47 L HN 0.249 nan 8.230 nan 0.000 0.465 48 S N 4.204 119.822 115.700 -0.136 0.000 2.707 48 S HA 0.651 5.109 4.470 -0.021 0.000 0.312 48 S C -1.168 173.306 174.600 -0.209 0.000 1.116 48 S CA -0.660 57.455 58.200 -0.141 0.000 1.078 48 S CB 0.720 63.858 63.200 -0.103 0.000 0.997 48 S HN 0.421 nan 8.310 nan 0.000 0.477 49 V N 5.017 124.775 119.914 -0.259 0.000 2.334 49 V HA 0.492 4.599 4.120 -0.021 0.000 0.281 49 V C -0.277 175.581 176.094 -0.392 0.000 1.016 49 V CA -0.613 61.429 62.300 -0.431 0.000 0.832 49 V CB 1.464 32.944 31.823 -0.572 0.000 0.999 49 V HN 0.878 nan 8.190 nan 0.000 0.439 50 S N 5.016 120.543 115.700 -0.289 0.000 2.516 50 S HA 0.453 4.910 4.470 -0.021 0.000 0.268 50 S C -0.305 174.345 174.600 0.083 0.000 1.251 50 S CA -0.405 57.729 58.200 -0.110 0.000 1.153 50 S CB 0.224 63.398 63.200 -0.044 0.000 1.009 50 S HN 0.643 nan 8.310 nan 0.000 0.479 51 Y N 1.409 121.691 120.300 -0.030 0.000 2.555 51 Y HA 0.110 4.649 4.550 -0.018 0.000 0.259 51 Y C 1.560 177.454 175.900 -0.010 0.000 1.179 51 Y CA -1.642 56.441 58.100 -0.028 0.000 1.230 51 Y CB -0.965 37.473 38.460 -0.037 0.000 1.146 51 Y HN 0.624 nan 8.280 nan 0.000 0.526 52 D N -0.145 120.333 120.400 0.130 0.000 2.116 52 D HA -0.251 4.376 4.640 -0.021 0.000 0.193 52 D C 1.346 177.688 176.300 0.070 0.000 0.998 52 D CA 1.731 55.775 54.000 0.073 0.000 0.836 52 D CB -0.275 40.547 40.800 0.038 0.000 0.951 52 D HN 0.305 nan 8.370 nan 0.000 0.449 53 Q N -0.070 119.776 119.800 0.075 0.000 2.320 53 Q HA 0.326 4.654 4.340 -0.021 0.000 0.201 53 Q C 0.036 176.089 176.000 0.089 0.000 0.910 53 Q CA -0.166 55.678 55.803 0.067 0.000 0.946 53 Q CB 0.540 29.310 28.738 0.053 0.000 1.062 53 Q HN 0.409 nan 8.270 nan 0.000 0.503 54 A N 1.565 124.449 122.820 0.106 0.000 2.565 54 A HA 0.121 4.428 4.320 -0.021 0.000 0.237 54 A C 0.369 178.094 177.584 0.236 0.000 1.053 54 A CA 0.519 52.643 52.037 0.145 0.000 0.755 54 A CB 0.058 19.095 19.000 0.061 0.000 0.980 54 A HN 0.247 nan 8.150 nan 0.000 0.506 55 T N 0.434 115.184 114.554 0.328 0.000 2.930 55 T HA 0.560 4.898 4.350 -0.021 0.000 0.313 55 T C -0.107 174.681 174.700 0.146 0.000 1.019 55 T CA -0.017 62.206 62.100 0.205 0.000 1.004 55 T CB 0.484 69.423 68.868 0.118 0.000 0.987 55 T HN 1.178 nan 8.240 nan 0.000 0.456 56 S N 3.440 119.073 115.700 -0.112 0.000 2.592 56 S HA 0.562 5.019 4.470 -0.021 0.000 0.271 56 S C 0.714 175.166 174.600 -0.247 0.000 1.326 56 S CA -0.902 56.950 58.200 -0.578 0.000 1.024 56 S CB 0.862 63.723 63.200 -0.566 0.000 0.921 56 S HN 0.697 nan 8.310 nan 0.000 0.527 57 L N 0.186 121.272 121.223 -0.228 0.000 2.641 57 L HA 0.494 4.822 4.340 -0.021 0.000 0.207 57 L C 1.149 177.991 176.870 -0.046 0.000 1.049 57 L CA -0.051 54.734 54.840 -0.092 0.000 0.866 57 L CB 0.211 42.239 42.059 -0.052 0.000 1.264 57 L HN 0.712 nan 8.230 nan 0.000 0.483 58 R N -0.033 120.431 120.500 -0.060 0.000 2.710 58 R HA 0.535 4.863 4.340 -0.021 0.000 0.270 58 R C -2.054 174.202 176.300 -0.073 0.000 1.021 58 R CA -0.589 55.499 56.100 -0.020 0.000 0.889 58 R CB 2.866 33.145 30.300 -0.035 0.000 1.243 58 R HN -0.004 nan 8.270 nan 0.000 0.464 59 I N 3.427 123.928 120.570 -0.115 0.000 2.509 59 I HA 0.480 4.637 4.170 -0.021 0.000 0.293 59 I C -1.708 174.318 176.117 -0.152 0.000 1.020 59 I CA -1.063 60.095 61.300 -0.237 0.000 1.088 59 I CB 1.717 39.377 38.000 -0.567 0.000 1.267 59 I HN 0.574 nan 8.210 nan 0.000 0.430 60 L N 7.805 128.976 121.223 -0.087 0.000 2.422 60 L HA 0.552 4.879 4.340 -0.021 0.000 0.264 60 L C -1.437 175.447 176.870 0.023 0.000 0.984 60 L CA -0.314 54.502 54.840 -0.041 0.000 0.819 60 L CB 1.870 43.910 42.059 -0.031 0.000 1.330 60 L HN 0.610 nan 8.230 nan 0.000 0.410 61 N N 2.496 121.202 118.700 0.010 0.000 2.527 61 N HA 0.187 4.915 4.740 -0.021 0.000 0.236 61 N C -0.354 175.171 175.510 0.025 0.000 0.999 61 N CA -0.280 52.800 53.050 0.050 0.000 0.935 61 N CB 0.579 39.072 38.487 0.011 0.000 1.132 61 N HN 0.795 nan 8.380 nan 0.000 0.511 62 N N 2.752 121.476 118.700 0.040 0.000 2.314 62 N HA 0.146 4.873 4.740 -0.021 0.000 0.200 62 N C 1.043 176.477 175.510 -0.126 0.000 1.135 62 N CA 0.292 53.344 53.050 0.004 0.000 0.835 62 N CB 0.027 38.555 38.487 0.069 0.000 0.989 62 N HN 0.594 nan 8.380 nan 0.000 0.478 63 G N -0.383 108.351 108.800 -0.110 0.000 2.179 63 G HA2 -0.308 3.639 3.960 -0.021 0.000 0.260 63 G HA3 -0.308 3.639 3.960 -0.021 0.000 0.260 63 G C 0.529 175.258 174.900 -0.285 0.000 0.977 63 G CA 0.658 45.627 45.100 -0.218 0.000 0.641 63 G HN 0.584 nan 8.290 nan 0.000 0.533 64 H N -1.020 118.186 119.070 0.227 0.000 3.400 64 H HA 0.631 5.211 4.556 0.040 0.000 0.251 64 H C 1.195 176.678 175.328 0.258 0.000 1.040 64 H CA 1.226 57.486 56.048 0.353 0.000 1.175 64 H CB 0.956 30.885 29.762 0.278 0.000 1.487 64 H HN 1.275 nan 8.280 nan 0.000 0.505 65 A N 0.805 123.762 122.820 0.228 0.000 2.696 65 A HA 0.432 4.739 4.320 -0.021 0.000 0.296 65 A C -1.934 175.772 177.584 0.204 0.000 1.043 65 A CA -0.599 51.519 52.037 0.135 0.000 0.574 65 A CB 0.073 19.076 19.000 0.005 0.000 1.509 65 A HN 0.094 nan 8.150 nan 0.000 0.670 66 F N 0.189 120.242 119.950 0.171 0.000 2.540 66 F HA 0.774 5.275 4.527 -0.043 0.000 0.317 66 F C -0.717 175.106 175.800 0.038 0.000 1.104 66 F CA -0.981 57.041 58.000 0.038 0.000 0.913 66 F CB 1.215 40.173 39.000 -0.071 0.000 1.170 66 F HN 0.480 nan 8.300 nan 0.000 0.450 67 N N 2.240 121.023 118.700 0.138 0.000 2.408 67 N HA 0.543 5.270 4.740 -0.021 0.000 0.280 67 N C -1.572 173.879 175.510 -0.098 0.000 1.002 67 N CA -0.976 52.080 53.050 0.009 0.000 0.907 67 N CB 2.515 40.992 38.487 -0.017 0.000 1.161 67 N HN 0.460 nan 8.380 nan 0.000 0.488 68 V N 2.689 122.402 119.914 -0.335 0.000 2.334 68 V HA 0.136 4.243 4.120 -0.021 0.000 0.267 68 V C -0.071 175.820 176.094 -0.339 0.000 1.040 68 V CA -0.408 61.583 62.300 -0.515 0.000 0.866 68 V CB 0.481 31.617 31.823 -1.144 0.000 1.019 68 V HN 0.663 nan 8.190 nan 0.000 0.468 69 E N 4.415 124.479 120.200 -0.227 0.000 2.277 69 E HA 0.597 4.934 4.350 -0.021 0.000 0.274 69 E C -1.203 175.288 176.600 -0.181 0.000 1.022 69 E CA -0.319 56.036 56.400 -0.075 0.000 0.853 69 E CB 1.469 31.139 29.700 -0.051 0.000 1.086 69 E HN 0.476 nan 8.360 nan 0.000 0.397 70 F N 0.440 120.390 119.950 -0.001 0.000 2.575 70 F HA 0.189 4.704 4.527 -0.021 0.000 0.330 70 F C 0.332 176.161 175.800 0.047 0.000 1.056 70 F CA -1.056 56.961 58.000 0.028 0.000 0.964 70 F CB 1.214 40.224 39.000 0.018 0.000 1.258 70 F HN 0.295 nan 8.300 nan 0.000 0.484 71 D N 1.697 122.237 120.400 0.233 0.000 2.352 71 D HA 0.077 4.704 4.640 -0.021 0.000 0.245 71 D C -0.295 176.123 176.300 0.197 0.000 1.224 71 D CA -0.030 54.070 54.000 0.166 0.000 0.879 71 D CB 0.537 41.407 40.800 0.117 0.000 1.057 71 D HN 0.570 nan 8.370 nan 0.000 0.491 72 D N 1.113 121.649 120.400 0.227 0.000 2.643 72 D HA -0.052 4.575 4.640 -0.021 0.000 0.244 72 D C 0.979 177.456 176.300 0.295 0.000 1.257 72 D CA -0.282 53.883 54.000 0.275 0.000 0.831 72 D CB -0.166 40.913 40.800 0.464 0.000 1.043 72 D HN 0.170 nan 8.370 nan 0.000 0.488 73 S N -1.141 114.677 115.700 0.197 0.000 2.562 73 S HA 0.024 4.481 4.470 -0.021 0.000 0.221 73 S C 0.707 175.389 174.600 0.135 0.000 0.975 73 S CA 0.026 58.327 58.200 0.167 0.000 0.918 73 S CB -0.073 63.194 63.200 0.113 0.000 0.772 73 S HN 0.299 nan 8.310 nan 0.000 0.531 74 Q N 0.310 120.177 119.800 0.112 0.000 2.553 74 Q HA 0.340 4.667 4.340 -0.021 0.000 0.293 74 Q C -1.959 174.064 176.000 0.037 0.000 1.038 74 Q CA -0.899 54.946 55.803 0.070 0.000 0.777 74 Q CB 1.178 29.950 28.738 0.056 0.000 1.487 74 Q HN 0.200 nan 8.270 nan 0.000 0.426 75 D N 1.632 122.037 120.400 0.010 0.000 2.383 75 D HA 0.126 4.754 4.640 -0.021 0.000 0.245 75 D C -1.253 175.048 176.300 0.002 0.000 1.263 75 D CA 0.380 54.368 54.000 -0.021 0.000 0.936 75 D CB 0.036 40.818 40.800 -0.030 0.000 1.053 75 D HN 0.242 nan 8.370 nan 0.000 0.507 76 K N 2.495 122.901 120.400 0.010 0.000 2.550 76 K HA 0.645 4.953 4.320 -0.021 0.000 0.252 76 K C -1.078 175.544 176.600 0.038 0.000 0.943 76 K CA -1.097 55.211 56.287 0.036 0.000 0.806 76 K CB 2.019 34.551 32.500 0.055 0.000 1.289 76 K HN 0.303 nan 8.250 nan 0.000 0.435 77 A N 0.678 123.547 122.820 0.082 0.000 2.171 77 A HA -0.050 4.258 4.320 -0.021 0.000 0.261 77 A C -0.321 177.367 177.584 0.174 0.000 1.376 77 A CA 0.263 52.399 52.037 0.164 0.000 0.712 77 A CB -1.991 16.963 19.000 -0.075 0.000 1.171 77 A HN 0.863 nan 8.150 nan 0.000 0.312 78 V N -0.025 119.991 119.914 0.171 0.000 2.914 78 V HA 0.944 5.052 4.120 -0.021 0.000 0.314 78 V C -0.152 175.964 176.094 0.036 0.000 1.084 78 V CA -0.967 61.392 62.300 0.098 0.000 0.963 78 V CB 2.010 33.832 31.823 -0.002 0.000 1.025 78 V HN 1.712 nan 8.190 nan 0.000 0.432 79 L N 3.282 124.478 121.223 -0.046 0.000 2.313 79 L HA 0.790 5.117 4.340 -0.021 0.000 0.283 79 L C -0.248 176.519 176.870 -0.171 0.000 1.013 79 L CA 0.162 54.855 54.840 -0.245 0.000 0.816 79 L CB 1.110 42.790 42.059 -0.633 0.000 1.236 79 L HN 0.944 nan 8.230 nan 0.000 0.419 80 K N 2.964 123.264 120.400 -0.166 0.000 2.399 80 K HA 0.882 5.189 4.320 -0.021 0.000 0.260 80 K C -0.176 176.347 176.600 -0.128 0.000 1.049 80 K CA -0.690 55.533 56.287 -0.107 0.000 0.890 80 K CB 1.546 34.007 32.500 -0.065 0.000 1.430 80 K HN 0.854 nan 8.250 nan 0.000 0.459 81 G N -0.050 108.701 108.800 -0.083 0.000 2.645 81 G HA2 0.041 3.989 3.960 -0.021 0.000 0.246 81 G HA3 0.041 3.989 3.960 -0.021 0.000 0.246 81 G C 0.517 175.367 174.900 -0.083 0.000 1.322 81 G CA 0.139 45.200 45.100 -0.065 0.000 0.898 81 G HN 1.323 nan 8.290 nan 0.000 0.573 82 G N -0.993 107.793 108.800 -0.023 0.000 2.583 82 G HA2 -0.061 3.886 3.960 -0.021 0.000 0.292 82 G HA3 -0.061 3.886 3.960 -0.021 0.000 0.292 82 G C -0.363 174.548 174.900 0.019 0.000 1.203 82 G CA 1.731 46.852 45.100 0.035 0.000 0.987 82 G HN 1.586 nan 8.290 nan 0.000 0.554 83 P HA 0.260 nan 4.420 nan 0.000 0.255 83 P C 0.768 178.036 177.300 -0.055 0.000 1.248 83 P CA 0.219 63.313 63.100 -0.010 0.000 0.807 83 P CB 0.095 31.805 31.700 0.016 0.000 1.150 84 L N 1.141 122.296 121.223 -0.113 0.000 2.371 84 L HA 0.305 4.632 4.340 -0.021 0.000 0.272 84 L C 0.539 177.418 176.870 0.014 0.000 1.124 84 L CA -0.369 54.412 54.840 -0.098 0.000 0.816 84 L CB 0.259 42.166 42.059 -0.255 0.000 1.129 84 L HN -0.116 nan 8.230 nan 0.000 0.448 85 D N 2.331 122.790 120.400 0.098 0.000 2.381 85 D HA 0.599 5.227 4.640 -0.021 0.000 0.235 85 D C 0.214 176.565 176.300 0.085 0.000 1.068 85 D CA 0.484 54.523 54.000 0.066 0.000 0.832 85 D CB 1.487 42.315 40.800 0.046 0.000 1.101 85 D HN 0.752 nan 8.370 nan 0.000 0.515 86 G N 2.608 111.425 108.800 0.029 0.000 2.545 86 G HA2 0.067 4.014 3.960 -0.021 0.000 0.216 86 G HA3 0.067 4.014 3.960 -0.021 0.000 0.216 86 G C -0.332 174.578 174.900 0.017 0.000 1.314 86 G CA -0.219 44.868 45.100 -0.022 0.000 0.906 86 G HN 1.212 nan 8.290 nan 0.000 0.563 87 T N -2.246 112.263 114.554 -0.075 0.000 2.829 87 T HA 0.696 5.033 4.350 -0.021 0.000 0.280 87 T C -1.009 173.597 174.700 -0.156 0.000 0.999 87 T CA -0.575 61.495 62.100 -0.051 0.000 0.983 87 T CB 1.942 70.749 68.868 -0.101 0.000 0.968 87 T HN 0.885 nan 8.240 nan 0.000 0.446 88 Y N 1.029 121.213 120.300 -0.192 0.000 2.393 88 Y HA 0.596 5.133 4.550 -0.022 0.000 0.341 88 Y C 0.583 176.348 175.900 -0.224 0.000 0.988 88 Y CA -1.275 56.700 58.100 -0.209 0.000 1.078 88 Y CB 1.897 40.265 38.460 -0.154 0.000 1.203 88 Y HN 0.680 nan 8.280 nan 0.000 0.453 89 R N 3.276 123.552 120.500 -0.374 0.000 2.346 89 R HA 0.479 4.807 4.340 -0.021 0.000 0.311 89 R C -1.157 174.992 176.300 -0.253 0.000 0.983 89 R CA -1.048 54.802 56.100 -0.418 0.000 0.880 89 R CB 0.800 30.575 30.300 -0.875 0.000 1.100 89 R HN 0.731 nan 8.270 nan 0.000 0.453 90 L N 5.817 126.965 121.223 -0.124 0.000 2.513 90 L HA 0.085 4.413 4.340 -0.021 0.000 0.272 90 L C 0.343 177.123 176.870 -0.149 0.000 1.187 90 L CA 0.899 55.500 54.840 -0.398 0.000 0.895 90 L CB 0.611 42.307 42.059 -0.604 0.000 1.147 90 L HN 0.894 nan 8.230 nan 0.000 0.483 91 I N 2.412 122.972 120.570 -0.017 0.000 4.124 91 I HA 0.190 4.348 4.170 -0.021 0.000 0.311 91 I C -0.362 175.867 176.117 0.186 0.000 1.259 91 I CA 0.084 61.507 61.300 0.204 0.000 1.315 91 I CB 0.273 38.492 38.000 0.365 0.000 1.223 91 I HN 0.915 nan 8.210 nan 0.000 0.441 92 Q N 0.512 120.383 119.800 0.118 0.000 2.776 92 Q HA 0.356 4.684 4.340 -0.021 0.000 0.289 92 Q C -1.381 174.745 176.000 0.211 0.000 0.912 92 Q CA -0.792 55.135 55.803 0.206 0.000 0.789 92 Q CB 1.212 30.015 28.738 0.108 0.000 1.498 92 Q HN 0.137 nan 8.270 nan 0.000 0.408 93 F N -0.668 119.391 119.950 0.183 0.000 2.601 93 F HA 0.925 5.443 4.527 -0.014 0.000 0.309 93 F C -1.136 174.655 175.800 -0.015 0.000 1.089 93 F CA -0.515 57.494 58.000 0.016 0.000 0.940 93 F CB 1.881 40.847 39.000 -0.057 0.000 1.273 93 F HN 0.904 nan 8.300 nan 0.000 0.450 94 H N 0.071 119.195 119.070 0.090 0.000 2.942 94 H HA 0.686 5.233 4.556 -0.016 0.000 0.316 94 H C -2.172 172.947 175.328 -0.348 0.000 1.323 94 H CA -1.149 54.800 56.048 -0.165 0.000 1.144 94 H CB 1.810 31.494 29.762 -0.129 0.000 1.866 94 H HN 0.643 nan 8.280 nan 0.000 0.545 95 F N -0.574 119.257 119.950 -0.199 0.000 2.640 95 F HA 0.512 5.022 4.527 -0.029 0.000 0.324 95 F C -0.010 175.731 175.800 -0.098 0.000 1.077 95 F CA -0.710 57.262 58.000 -0.046 0.000 0.965 95 F CB 1.779 40.917 39.000 0.229 0.000 1.351 95 F HN 0.427 nan 8.300 nan 0.000 0.487 96 H N -0.022 119.358 119.070 0.517 0.000 2.782 96 H HA 0.335 4.882 4.556 -0.016 0.000 0.347 96 H C -1.597 174.022 175.328 0.484 0.000 1.038 96 H CA -0.908 55.327 56.048 0.313 0.000 1.255 96 H CB 2.033 31.947 29.762 0.253 0.000 1.623 96 H HN 0.809 nan 8.280 nan 0.000 0.525 97 W N 1.970 123.505 121.300 0.392 0.000 3.018 97 W HA 0.710 5.347 4.660 -0.039 0.000 0.352 97 W C -0.732 175.982 176.519 0.326 0.000 1.230 97 W CA -1.308 56.222 57.345 0.307 0.000 1.162 97 W CB 0.509 30.162 29.460 0.320 0.000 1.483 97 W HN 0.669 nan 8.180 nan 0.000 0.584 98 G N -0.269 108.792 108.800 0.435 0.000 2.705 98 G HA2 0.423 4.370 3.960 -0.021 0.000 0.299 98 G HA3 0.423 4.370 3.960 -0.021 0.000 0.299 98 G C 0.176 175.312 174.900 0.393 0.000 1.315 98 G CA -0.412 44.911 45.100 0.371 0.000 1.045 98 G HN 0.954 nan 8.290 nan 0.000 0.517 99 S N -1.552 114.331 115.700 0.304 0.000 2.528 99 S HA 0.325 4.782 4.470 -0.021 0.000 0.219 99 S C 0.576 175.285 174.600 0.181 0.000 0.985 99 S CA -0.025 58.321 58.200 0.243 0.000 0.914 99 S CB -0.325 62.997 63.200 0.203 0.000 0.776 99 S HN 0.312 nan 8.310 nan 0.000 0.526 100 L N 0.648 121.970 121.223 0.164 0.000 2.424 100 L HA 0.482 4.809 4.340 -0.021 0.000 0.258 100 L C -0.161 176.759 176.870 0.083 0.000 0.995 100 L CA -0.930 53.972 54.840 0.105 0.000 0.821 100 L CB 1.679 43.790 42.059 0.086 0.000 1.383 100 L HN -0.174 nan 8.230 nan 0.000 0.410 101 D N 1.430 121.860 120.400 0.049 0.000 2.218 101 D HA -0.102 4.525 4.640 -0.021 0.000 0.204 101 D C 1.819 178.121 176.300 0.003 0.000 0.976 101 D CA 1.446 55.464 54.000 0.030 0.000 0.853 101 D CB 0.081 40.888 40.800 0.012 0.000 0.939 101 D HN 0.854 nan 8.370 nan 0.000 0.481 102 G N 0.067 108.864 108.800 -0.005 0.000 2.625 102 G HA2 -0.116 3.832 3.960 -0.021 0.000 0.214 102 G HA3 -0.116 3.832 3.960 -0.021 0.000 0.214 102 G C 0.572 175.424 174.900 -0.082 0.000 1.132 102 G CA 0.389 45.464 45.100 -0.043 0.000 0.782 102 G HN 0.421 nan 8.290 nan 0.000 0.538 103 Q N -3.895 115.859 119.800 -0.075 0.000 2.590 103 Q HA 0.612 4.939 4.340 -0.021 0.000 0.295 103 Q C 0.111 175.964 176.000 -0.245 0.000 0.973 103 Q CA -0.556 55.114 55.803 -0.222 0.000 0.768 103 Q CB 1.512 30.144 28.738 -0.177 0.000 1.479 103 Q HN 0.350 nan 8.270 nan 0.000 0.419 104 G N 0.430 108.834 108.800 -0.660 0.000 3.211 104 G HA2 -0.162 3.785 3.960 -0.021 0.000 0.202 104 G HA3 -0.162 3.785 3.960 -0.021 0.000 0.202 104 G C 0.113 174.829 174.900 -0.307 0.000 1.035 104 G CA 0.071 44.900 45.100 -0.451 0.000 0.846 104 G HN 1.125 nan 8.290 nan 0.000 0.464 105 S N 0.498 116.106 115.700 -0.153 0.000 2.600 105 S HA 0.579 5.036 4.470 -0.021 0.000 0.265 105 S C 0.872 175.510 174.600 0.062 0.000 1.325 105 S CA 0.688 58.978 58.200 0.149 0.000 1.002 105 S CB 1.967 65.425 63.200 0.431 0.000 0.921 105 S HN 0.382 nan 8.310 nan 0.000 0.554 106 E N 0.623 120.961 120.200 0.231 0.000 2.065 106 E HA 0.042 4.379 4.350 -0.021 0.000 0.191 106 E C -0.074 176.575 176.600 0.083 0.000 0.960 106 E CA 0.471 56.969 56.400 0.163 0.000 0.824 106 E CB -0.210 29.527 29.700 0.062 0.000 0.793 106 E HN 0.772 nan 8.360 nan 0.000 0.459 107 H N 0.693 119.885 119.070 0.205 0.000 2.615 107 H HA 0.146 4.689 4.556 -0.022 0.000 0.363 107 H C 0.059 175.583 175.328 0.326 0.000 1.148 107 H CA 0.442 56.614 56.048 0.207 0.000 1.401 107 H CB 0.964 30.854 29.762 0.214 0.000 1.461 107 H HN 0.035 nan 8.280 nan 0.000 0.588 108 T N -1.125 113.580 114.554 0.252 0.000 2.916 108 T HA 0.597 4.934 4.350 -0.021 0.000 0.292 108 T C -0.873 173.821 174.700 -0.011 0.000 1.055 108 T CA -1.040 61.099 62.100 0.065 0.000 1.009 108 T CB 1.211 70.062 68.868 -0.029 0.000 1.118 108 T HN 0.268 nan 8.240 nan 0.000 0.497 109 V N 2.373 122.214 119.914 -0.122 0.000 2.326 109 V HA 0.356 4.463 4.120 -0.021 0.000 0.281 109 V C -0.409 175.596 176.094 -0.149 0.000 1.015 109 V CA -0.637 61.562 62.300 -0.169 0.000 0.823 109 V CB 0.532 32.292 31.823 -0.104 0.000 1.009 109 V HN 1.115 nan 8.190 nan 0.000 0.436 110 D N 4.887 125.201 120.400 -0.144 0.000 2.689 110 D HA -0.175 4.453 4.640 -0.021 0.000 0.237 110 D C 1.051 177.301 176.300 -0.083 0.000 1.148 110 D CA 0.909 54.857 54.000 -0.087 0.000 0.656 110 D CB -0.421 40.352 40.800 -0.045 0.000 1.050 110 D HN 0.855 nan 8.370 nan 0.000 0.426 111 K N -2.951 117.395 120.400 -0.091 0.000 3.547 111 K HA -0.240 4.068 4.320 -0.021 0.000 0.309 111 K C 0.552 177.081 176.600 -0.118 0.000 1.324 111 K CA 1.064 57.300 56.287 -0.084 0.000 0.988 111 K CB -1.054 31.408 32.500 -0.063 0.000 1.261 111 K HN 0.436 nan 8.250 nan 0.000 0.444 112 K N 2.803 123.105 120.400 -0.163 0.000 2.339 112 K HA 0.133 4.440 4.320 -0.021 0.000 0.286 112 K C -0.371 176.044 176.600 -0.309 0.000 1.050 112 K CA 0.227 56.363 56.287 -0.252 0.000 0.956 112 K CB 0.469 32.774 32.500 -0.325 0.000 0.990 112 K HN 0.050 nan 8.250 nan 0.000 0.475 113 K N 3.979 124.199 120.400 -0.299 0.000 2.211 113 K HA 0.180 4.488 4.320 -0.021 0.000 0.275 113 K C -0.563 175.843 176.600 -0.323 0.000 1.024 113 K CA -0.541 55.582 56.287 -0.274 0.000 0.887 113 K CB 0.800 33.133 32.500 -0.277 0.000 1.084 113 K HN 0.372 nan 8.250 nan 0.000 0.463 114 Y N 0.189 120.369 120.300 -0.200 0.000 2.340 114 Y HA 0.128 4.665 4.550 -0.022 0.000 0.327 114 Y C 1.513 177.386 175.900 -0.045 0.000 1.321 114 Y CA 0.043 58.075 58.100 -0.114 0.000 1.433 114 Y CB 0.953 39.372 38.460 -0.069 0.000 1.373 114 Y HN 0.732 nan 8.280 nan 0.000 0.538 115 A N 0.844 123.781 122.820 0.195 0.000 2.015 115 A HA 0.330 4.638 4.320 -0.021 0.000 0.219 115 A C 0.789 178.494 177.584 0.202 0.000 1.163 115 A CA 1.670 53.786 52.037 0.133 0.000 0.646 115 A CB -0.566 18.495 19.000 0.102 0.000 0.806 115 A HN 0.756 nan 8.150 nan 0.000 0.448 116 A N -1.894 121.098 122.820 0.288 0.000 2.564 116 A HA 0.671 4.978 4.320 -0.021 0.000 0.291 116 A C -1.062 176.775 177.584 0.422 0.000 1.102 116 A CA -0.229 52.038 52.037 0.383 0.000 0.660 116 A CB 0.692 19.937 19.000 0.408 0.000 1.283 116 A HN 0.208 nan 8.150 nan 0.000 0.430 117 E N -0.214 120.251 120.200 0.442 0.000 2.304 117 E HA 0.499 4.836 4.350 -0.021 0.000 0.277 117 E C -2.062 174.654 176.600 0.194 0.000 0.898 117 E CA -0.628 55.953 56.400 0.301 0.000 0.764 117 E CB 1.852 31.703 29.700 0.253 0.000 1.216 117 E HN 0.792 nan 8.360 nan 0.000 0.419 118 L N 4.331 125.607 121.223 0.089 0.000 2.307 118 L HA 0.452 4.780 4.340 -0.021 0.000 0.282 118 L C -1.482 175.332 176.870 -0.093 0.000 1.051 118 L CA -0.081 54.634 54.840 -0.208 0.000 0.804 118 L CB 1.075 43.005 42.059 -0.214 0.000 1.197 118 L HN 0.622 nan 8.230 nan 0.000 0.431 119 H N 5.592 124.480 119.070 -0.304 0.000 2.708 119 H HA 0.451 4.994 4.556 -0.022 0.000 0.320 119 H C -1.094 174.123 175.328 -0.184 0.000 0.991 119 H CA -0.826 55.113 56.048 -0.182 0.000 1.243 119 H CB 1.373 31.019 29.762 -0.194 0.000 1.446 119 H HN 0.499 nan 8.280 nan 0.000 0.502 120 L N 4.703 125.967 121.223 0.069 0.000 2.264 120 L HA 0.259 4.586 4.340 -0.021 0.000 0.287 120 L C -0.350 176.536 176.870 0.026 0.000 1.039 120 L CA -0.729 54.140 54.840 0.049 0.000 0.829 120 L CB 1.051 43.178 42.059 0.115 0.000 1.211 120 L HN 0.350 nan 8.230 nan 0.000 0.427 121 V N 2.684 122.580 119.914 -0.031 0.000 2.465 121 V HA 0.343 4.450 4.120 -0.021 0.000 0.279 121 V C -0.397 175.641 176.094 -0.094 0.000 1.045 121 V CA -0.586 61.740 62.300 0.042 0.000 0.938 121 V CB 0.761 32.688 31.823 0.173 0.000 0.986 121 V HN 0.623 nan 8.190 nan 0.000 0.467 122 H N 3.089 122.244 119.070 0.141 0.000 2.821 122 H HA 0.650 5.195 4.556 -0.019 0.000 0.373 122 H C -0.781 174.761 175.328 0.358 0.000 1.165 122 H CA -0.758 55.393 56.048 0.172 0.000 1.154 122 H CB 1.544 31.355 29.762 0.082 0.000 1.765 122 H HN 0.785 nan 8.280 nan 0.000 0.549 123 W N 0.822 122.331 121.300 0.348 0.000 2.689 123 W HA 0.430 5.077 4.660 -0.022 0.000 0.340 123 W C -0.585 175.916 176.519 -0.030 0.000 1.060 123 W CA -0.916 56.553 57.345 0.206 0.000 1.218 123 W CB 0.901 30.463 29.460 0.171 0.000 1.410 123 W HN 0.459 nan 8.180 nan 0.000 0.528 124 N N 3.171 121.810 118.700 -0.101 0.000 2.427 124 N HA -0.015 4.713 4.740 -0.021 0.000 0.269 124 N C 0.660 176.044 175.510 -0.211 0.000 1.235 124 N CA 0.573 53.195 53.050 -0.714 0.000 0.934 124 N CB 0.793 38.879 38.487 -0.669 0.000 1.121 124 N HN 0.533 nan 8.380 nan 0.000 0.480 128 Y N 1.822 122.153 120.300 0.052 0.000 2.571 128 Y HA 0.370 4.907 4.550 -0.021 0.000 0.275 128 Y C 1.720 177.646 175.900 0.043 0.000 1.179 128 Y CA 0.278 58.397 58.100 0.032 0.000 1.242 128 Y CB 0.868 39.324 38.460 -0.007 0.000 1.126 128 Y HN 0.456 nan 8.280 nan 0.000 0.524 129 G N 0.720 109.655 108.800 0.225 0.000 3.078 129 G HA2 -0.360 3.587 3.960 -0.021 0.000 0.227 129 G HA3 -0.360 3.587 3.960 -0.021 0.000 0.227 129 G C 0.077 174.990 174.900 0.021 0.000 1.306 129 G CA 0.945 46.137 45.100 0.154 0.000 0.841 129 G HN 0.484 nan 8.290 nan 0.000 0.530 130 D N -2.153 118.071 120.400 -0.294 0.000 2.713 130 D HA 0.477 5.105 4.640 -0.021 0.000 0.306 130 D C 0.597 176.335 176.300 -0.937 0.000 1.299 130 D CA -0.094 53.296 54.000 -1.017 0.000 0.823 130 D CB -0.260 40.234 40.800 -0.511 0.000 1.353 130 D HN 0.333 nan 8.370 nan 0.000 0.447 131 F N 1.019 120.244 119.950 -1.209 0.000 2.069 131 F HA 0.035 4.554 4.527 -0.013 0.000 0.298 131 F C 2.332 177.945 175.800 -0.311 0.000 1.113 131 F CA 2.934 60.534 58.000 -0.667 0.000 1.214 131 F CB -0.612 38.090 39.000 -0.497 0.000 0.978 131 F HN 0.527 nan 8.300 nan 0.000 0.474 132 G N 0.479 109.213 108.800 -0.111 0.000 2.529 132 G HA2 -0.324 3.623 3.960 -0.021 0.000 0.219 132 G HA3 -0.324 3.623 3.960 -0.021 0.000 0.219 132 G C 1.834 176.612 174.900 -0.203 0.000 1.177 132 G CA 1.100 46.140 45.100 -0.101 0.000 0.773 132 G HN 0.210 nan 8.290 nan 0.000 0.573 133 K N 0.734 121.017 120.400 -0.195 0.000 2.097 133 K HA 0.110 4.417 4.320 -0.021 0.000 0.205 133 K C 2.943 179.377 176.600 -0.276 0.000 1.050 133 K CA 1.056 57.236 56.287 -0.180 0.000 0.938 133 K CB -0.642 31.806 32.500 -0.086 0.000 0.718 133 K HN 0.277 nan 8.250 nan 0.000 0.442 134 A N 1.261 123.921 122.820 -0.267 0.000 1.940 134 A HA -0.130 4.177 4.320 -0.021 0.000 0.219 134 A C 2.024 179.375 177.584 -0.389 0.000 1.176 134 A CA 1.842 53.727 52.037 -0.254 0.000 0.631 134 A CB -0.699 18.244 19.000 -0.095 0.000 0.814 134 A HN 0.160 nan 8.150 nan 0.000 0.446 135 V N -2.783 116.830 119.914 -0.501 0.000 3.590 135 V HA 0.009 4.116 4.120 -0.021 0.000 0.272 135 V C 1.059 176.997 176.094 -0.261 0.000 1.233 135 V CA 1.329 63.386 62.300 -0.406 0.000 1.182 135 V CB -1.076 30.478 31.823 -0.449 0.000 0.901 135 V HN 0.603 nan 8.190 nan 0.000 0.485 136 Q N -0.051 119.579 119.800 -0.284 0.000 2.194 136 Q HA 0.294 4.621 4.340 -0.021 0.000 0.214 136 Q C -0.197 175.642 176.000 -0.269 0.000 0.838 136 Q CA -0.088 55.578 55.803 -0.228 0.000 0.972 136 Q CB 0.701 29.315 28.738 -0.206 0.000 1.131 136 Q HN 0.673 nan 8.270 nan 0.000 0.498 137 Q N 0.235 119.836 119.800 -0.333 0.000 2.377 137 Q HA 0.256 4.584 4.340 -0.021 0.000 0.271 137 Q C -2.096 173.817 176.000 -0.146 0.000 1.077 137 Q CA -2.118 53.487 55.803 -0.331 0.000 0.820 137 Q CB 1.493 29.786 28.738 -0.741 0.000 1.347 137 Q HN -0.096 nan 8.270 nan 0.000 0.444 138 P HA -0.112 nan 4.420 nan 0.000 0.226 138 P C 0.005 177.329 177.300 0.040 0.000 1.153 138 P CA 1.198 64.295 63.100 -0.005 0.000 0.777 138 P CB 0.402 32.109 31.700 0.012 0.000 0.794 139 D N -1.667 118.789 120.400 0.093 0.000 2.720 139 D HA 0.148 4.775 4.640 -0.021 0.000 0.285 139 D C 1.488 177.969 176.300 0.302 0.000 1.359 139 D CA -0.525 53.590 54.000 0.191 0.000 0.818 139 D CB -0.905 40.025 40.800 0.216 0.000 1.108 139 D HN -0.015 nan 8.370 nan 0.000 0.474 140 G N 0.169 109.073 108.800 0.173 0.000 2.464 140 G HA2 0.163 4.110 3.960 -0.021 0.000 0.217 140 G HA3 0.163 4.110 3.960 -0.021 0.000 0.217 140 G C 0.587 175.632 174.900 0.242 0.000 1.138 140 G CA 0.351 45.563 45.100 0.187 0.000 0.793 140 G HN 0.294 nan 8.290 nan 0.000 0.539 141 L N -0.702 120.659 121.223 0.230 0.000 2.309 141 L HA 0.780 5.107 4.340 -0.021 0.000 0.261 141 L C -0.662 176.274 176.870 0.110 0.000 1.021 141 L CA -1.202 53.787 54.840 0.249 0.000 0.823 141 L CB 2.519 44.620 42.059 0.070 0.000 1.366 141 L HN -0.009 nan 8.230 nan 0.000 0.423 142 A N 1.404 124.221 122.820 -0.006 0.000 2.442 142 A HA 0.721 5.028 4.320 -0.021 0.000 0.284 142 A C -1.348 176.079 177.584 -0.262 0.000 1.058 142 A CA -0.402 51.414 52.037 -0.367 0.000 0.738 142 A CB 1.524 20.029 19.000 -0.825 0.000 1.242 142 A HN 0.308 nan 8.150 nan 0.000 0.421 143 V N 3.097 122.694 119.914 -0.528 0.000 2.417 143 V HA 0.432 4.540 4.120 -0.021 0.000 0.291 143 V C -0.450 175.437 176.094 -0.346 0.000 1.024 143 V CA -0.537 61.462 62.300 -0.501 0.000 0.861 143 V CB 1.437 32.560 31.823 -1.168 0.000 0.985 143 V HN 0.817 nan 8.190 nan 0.000 0.436 144 L N 5.264 126.439 121.223 -0.080 0.000 2.261 144 L HA 0.757 5.084 4.340 -0.021 0.000 0.289 144 L C 0.620 177.540 176.870 0.084 0.000 1.059 144 L CA 0.426 55.250 54.840 -0.027 0.000 0.816 144 L CB 0.599 42.665 42.059 0.011 0.000 1.191 144 L HN 0.716 nan 8.230 nan 0.000 0.431 145 G N 6.336 115.219 108.800 0.137 0.000 2.348 145 G HA2 0.626 4.573 3.960 -0.021 0.000 0.312 145 G HA3 0.626 4.573 3.960 -0.021 0.000 0.312 145 G C -0.848 174.020 174.900 -0.054 0.000 1.126 145 G CA -0.443 44.770 45.100 0.188 0.000 0.865 145 G HN 0.602 nan 8.290 nan 0.000 0.474 146 I N 1.497 122.024 120.570 -0.072 0.000 2.499 146 I HA 0.291 4.449 4.170 -0.021 0.000 0.288 146 I C -0.857 175.197 176.117 -0.106 0.000 1.048 146 I CA -0.663 60.568 61.300 -0.114 0.000 1.062 146 I CB 2.123 40.115 38.000 -0.014 0.000 1.238 146 I HN 0.247 nan 8.210 nan 0.000 0.426 147 F N 5.800 125.719 119.950 -0.051 0.000 2.418 147 F HA 0.383 4.897 4.527 -0.022 0.000 0.341 147 F C 0.000 175.729 175.800 -0.118 0.000 1.120 147 F CA -0.277 57.609 58.000 -0.190 0.000 1.232 147 F CB 0.612 39.135 39.000 -0.796 0.000 1.175 147 F HN 0.165 nan 8.300 nan 0.000 0.569 148 L N 3.370 124.731 121.223 0.230 0.000 2.322 148 L HA 0.475 4.803 4.340 -0.021 0.000 0.281 148 L C -0.428 176.576 176.870 0.223 0.000 1.014 148 L CA -0.637 54.317 54.840 0.190 0.000 0.815 148 L CB 1.746 43.924 42.059 0.199 0.000 1.247 148 L HN 0.605 nan 8.230 nan 0.000 0.421 149 K N 1.865 122.374 120.400 0.181 0.000 2.385 149 K HA 0.793 5.100 4.320 -0.021 0.000 0.248 149 K C -1.329 175.323 176.600 0.086 0.000 0.955 149 K CA -0.921 55.484 56.287 0.196 0.000 0.816 149 K CB 2.039 34.686 32.500 0.245 0.000 1.250 149 K HN 0.164 nan 8.250 nan 0.000 0.434 150 V N 1.995 121.940 119.914 0.053 0.000 2.461 150 V HA 0.508 4.615 4.120 -0.021 0.000 0.275 150 V C 0.577 176.678 176.094 0.012 0.000 1.047 150 V CA 0.695 63.000 62.300 0.008 0.000 0.955 150 V CB 0.278 32.096 31.823 -0.007 0.000 0.988 150 V HN 1.106 nan 8.190 nan 0.000 0.471 151 G N 3.652 112.453 108.800 0.002 0.000 2.947 151 G HA2 0.276 4.223 3.960 -0.021 0.000 0.115 151 G HA3 0.276 4.223 3.960 -0.021 0.000 0.115 151 G C -0.138 174.761 174.900 -0.001 0.000 1.214 151 G CA 0.242 45.346 45.100 0.006 0.000 1.324 151 G HN 0.827 nan 8.290 nan 0.000 0.645 152 S N 0.580 116.283 115.700 0.005 0.000 2.592 152 S HA 0.675 5.133 4.470 -0.021 0.000 0.271 152 S C 0.591 175.191 174.600 0.001 0.000 1.326 152 S CA 0.452 58.654 58.200 0.003 0.000 1.024 152 S CB 1.349 64.554 63.200 0.009 0.000 0.921 152 S HN 1.789 nan 8.310 nan 0.000 0.527 153 A N 1.299 124.118 122.820 -0.001 0.000 2.425 153 A HA 0.448 4.755 4.320 -0.021 0.000 0.242 153 A C 0.309 177.903 177.584 0.017 0.000 1.077 153 A CA -0.348 51.688 52.037 -0.002 0.000 0.781 153 A CB -0.078 18.921 19.000 -0.000 0.000 1.020 153 A HN 0.789 nan 8.150 nan 0.000 0.494 154 K N 2.299 122.715 120.400 0.027 0.000 2.347 154 K HA 0.447 4.755 4.320 -0.021 0.000 0.262 154 K C -2.287 174.359 176.600 0.076 0.000 1.052 154 K CA -2.226 54.095 56.287 0.056 0.000 0.946 154 K CB 1.006 33.552 32.500 0.076 0.000 1.220 154 K HN 0.284 nan 8.250 nan 0.000 0.450 155 P HA -0.165 nan 4.420 nan 0.000 0.216 155 P C 0.874 178.243 177.300 0.116 0.000 1.157 155 P CA 1.377 64.521 63.100 0.074 0.000 0.880 155 P CB 0.231 31.962 31.700 0.052 0.000 0.791 156 G N -1.146 107.729 108.800 0.126 0.000 2.708 156 G HA2 -0.149 3.799 3.960 -0.021 0.000 0.210 156 G HA3 -0.149 3.799 3.960 -0.021 0.000 0.210 156 G C 1.198 176.312 174.900 0.357 0.000 1.141 156 G CA 0.147 45.354 45.100 0.177 0.000 0.788 156 G HN 0.254 nan 8.290 nan 0.000 0.531 157 L N -0.762 120.646 121.223 0.308 0.000 2.590 157 L HA 0.373 4.701 4.340 -0.021 0.000 0.227 157 L C 2.344 179.385 176.870 0.285 0.000 1.099 157 L CA 0.717 55.775 54.840 0.364 0.000 0.872 157 L CB 0.258 42.474 42.059 0.263 0.000 1.088 157 L HN 0.128 nan 8.230 nan 0.000 0.479 158 Q N 0.511 120.442 119.800 0.218 0.000 2.096 158 Q HA -0.222 4.106 4.340 -0.021 0.000 0.204 158 Q C 2.044 178.153 176.000 0.182 0.000 0.982 158 Q CA 1.950 57.845 55.803 0.154 0.000 0.850 158 Q CB -0.085 28.720 28.738 0.111 0.000 0.901 158 Q HN 0.460 nan 8.270 nan 0.000 0.422 159 K N -0.933 119.636 120.400 0.282 0.000 2.152 159 K HA -0.113 4.195 4.320 -0.021 0.000 0.206 159 K C 1.914 178.724 176.600 0.351 0.000 1.048 159 K CA 1.385 57.869 56.287 0.328 0.000 0.933 159 K CB -0.052 32.699 32.500 0.418 0.000 0.721 159 K HN 0.102 nan 8.250 nan 0.000 0.447 160 V N 0.602 120.682 119.914 0.277 0.000 2.379 160 V HA -0.187 3.921 4.120 -0.021 0.000 0.245 160 V C 2.245 178.230 176.094 -0.181 0.000 1.044 160 V CA 1.244 63.513 62.300 -0.051 0.000 1.036 160 V CB -0.269 31.561 31.823 0.012 0.000 0.664 160 V HN 0.055 nan 8.190 nan 0.000 0.453 161 V N 0.496 120.398 119.914 -0.021 0.000 2.287 161 V HA -0.282 3.825 4.120 -0.021 0.000 0.248 161 V C 2.222 178.259 176.094 -0.095 0.000 1.053 161 V CA 2.334 64.606 62.300 -0.047 0.000 1.027 161 V CB -0.664 31.173 31.823 0.023 0.000 0.646 161 V HN 0.586 nan 8.190 nan 0.000 0.447 162 D N -0.770 119.610 120.400 -0.033 0.000 2.310 162 D HA -0.087 4.540 4.640 -0.021 0.000 0.212 162 D C 1.817 178.077 176.300 -0.067 0.000 0.965 162 D CA 0.954 54.936 54.000 -0.030 0.000 0.879 162 D CB 0.241 41.055 40.800 0.024 0.000 0.921 162 D HN 0.397 nan 8.370 nan 0.000 0.510 163 V N 0.518 120.353 119.914 -0.132 0.000 3.506 163 V HA 0.013 4.121 4.120 -0.021 0.000 0.263 163 V C 2.062 177.981 176.094 -0.291 0.000 1.203 163 V CA 0.275 62.462 62.300 -0.188 0.000 1.133 163 V CB -0.075 31.590 31.823 -0.263 0.000 0.802 163 V HN 0.108 nan 8.190 nan 0.000 0.459 164 L N -0.339 120.672 121.223 -0.352 0.000 2.187 164 L HA -0.149 4.178 4.340 -0.021 0.000 0.213 164 L C 2.245 178.975 176.870 -0.233 0.000 1.100 164 L CA 1.566 56.172 54.840 -0.389 0.000 0.765 164 L CB -0.680 41.123 42.059 -0.426 0.000 0.904 164 L HN 0.352 nan 8.230 nan 0.000 0.437 165 D N -0.005 120.297 120.400 -0.164 0.000 2.144 165 D HA -0.147 4.480 4.640 -0.021 0.000 0.199 165 D C 2.272 178.513 176.300 -0.099 0.000 0.984 165 D CA 1.853 55.789 54.000 -0.107 0.000 0.834 165 D CB 0.084 40.839 40.800 -0.075 0.000 0.955 165 D HN 0.398 nan 8.370 nan 0.000 0.465 166 S N 0.336 115.968 115.700 -0.112 0.000 2.561 166 S HA -0.041 4.416 4.470 -0.021 0.000 0.225 166 S C 1.522 176.060 174.600 -0.103 0.000 0.977 166 S CA -0.013 58.131 58.200 -0.093 0.000 0.926 166 S CB -0.433 62.718 63.200 -0.082 0.000 0.769 166 S HN 0.445 nan 8.310 nan 0.000 0.533 167 I N -2.481 118.007 120.570 -0.137 0.000 3.083 167 I HA 0.492 4.649 4.170 -0.021 0.000 0.336 167 I C 0.941 176.994 176.117 -0.106 0.000 1.497 167 I CA -0.785 60.440 61.300 -0.124 0.000 0.936 167 I CB 0.500 38.401 38.000 -0.165 0.000 1.671 167 I HN -0.067 nan 8.210 nan 0.000 0.535 168 K N 1.799 122.149 120.400 -0.084 0.000 2.063 168 K HA -0.077 4.231 4.320 -0.021 0.000 0.208 168 K C 0.817 177.395 176.600 -0.035 0.000 1.048 168 K CA 2.032 58.282 56.287 -0.062 0.000 0.928 168 K CB 0.048 32.520 32.500 -0.046 0.000 0.713 168 K HN 0.708 nan 8.250 nan 0.000 0.442 169 T N -1.305 113.233 114.554 -0.027 0.000 2.952 169 T HA 0.236 4.574 4.350 -0.021 0.000 0.286 169 T C -0.522 174.173 174.700 -0.008 0.000 1.024 169 T CA -1.079 61.015 62.100 -0.010 0.000 1.029 169 T CB 1.826 70.691 68.868 -0.004 0.000 1.094 169 T HN 0.095 nan 8.240 nan 0.000 0.515 170 K N 0.203 120.605 120.400 0.003 0.000 2.511 170 K HA 0.303 4.610 4.320 -0.021 0.000 0.280 170 K C 1.410 178.003 176.600 -0.012 0.000 1.008 170 K CA 1.309 57.592 56.287 -0.007 0.000 1.050 170 K CB -0.669 31.825 32.500 -0.009 0.000 0.889 170 K HN 1.070 nan 8.250 nan 0.000 0.484 171 G N 3.381 112.171 108.800 -0.017 0.000 2.279 171 G HA2 -0.250 3.697 3.960 -0.021 0.000 0.223 171 G HA3 -0.250 3.697 3.960 -0.021 0.000 0.223 171 G C -0.351 174.537 174.900 -0.021 0.000 1.015 171 G CA -0.047 45.044 45.100 -0.016 0.000 0.621 171 G HN 0.597 nan 8.290 nan 0.000 0.506 172 K N 1.385 121.770 120.400 -0.026 0.000 2.295 172 K HA 0.533 4.841 4.320 -0.021 0.000 0.270 172 K C 0.307 176.879 176.600 -0.047 0.000 1.011 172 K CA 0.703 56.969 56.287 -0.036 0.000 0.953 172 K CB 1.280 33.755 32.500 -0.042 0.000 0.956 172 K HN 0.661 nan 8.250 nan 0.000 0.477 173 S N -0.198 115.472 115.700 -0.051 0.000 2.579 173 S HA 0.792 5.249 4.470 -0.021 0.000 0.272 173 S C -1.410 173.153 174.600 -0.062 0.000 1.141 173 S CA -1.024 57.139 58.200 -0.063 0.000 0.843 173 S CB 2.143 65.315 63.200 -0.047 0.000 1.122 173 S HN 0.684 nan 8.310 nan 0.000 0.468 174 A N 1.115 123.891 122.820 -0.074 0.000 2.515 174 A HA 0.715 5.022 4.320 -0.021 0.000 0.298 174 A C -0.950 176.633 177.584 -0.002 0.000 1.059 174 A CA -0.746 51.264 52.037 -0.045 0.000 0.698 174 A CB 1.072 20.033 19.000 -0.065 0.000 1.289 174 A HN 0.897 nan 8.150 nan 0.000 0.404 175 D N -0.138 120.279 120.400 0.028 0.000 2.506 175 D HA 0.304 4.932 4.640 -0.021 0.000 0.234 175 D C -0.874 175.529 176.300 0.172 0.000 1.143 175 D CA 1.846 55.881 54.000 0.058 0.000 0.871 175 D CB 0.156 40.976 40.800 0.032 0.000 1.190 175 D HN 0.328 nan 8.370 nan 0.000 0.459 176 F N 2.571 122.469 119.950 -0.088 0.000 2.883 176 F HA 0.150 4.672 4.527 -0.009 0.000 0.383 176 F C -0.330 175.422 175.800 -0.081 0.000 1.342 176 F CA -0.468 57.477 58.000 -0.092 0.000 1.150 176 F CB 0.135 39.042 39.000 -0.155 0.000 2.189 176 F HN 0.255 nan 8.300 nan 0.000 0.593 177 T N -1.719 112.737 114.554 -0.163 0.000 2.847 177 T HA 0.346 4.684 4.350 -0.021 0.000 0.279 177 T C 0.568 175.143 174.700 -0.209 0.000 0.984 177 T CA -0.030 61.976 62.100 -0.156 0.000 0.988 177 T CB 1.137 69.957 68.868 -0.079 0.000 1.040 177 T HN 0.423 nan 8.240 nan 0.000 0.528 178 N N -1.557 117.070 118.700 -0.121 0.000 2.714 178 N HA -0.187 4.541 4.740 -0.021 0.000 0.250 178 N C -0.932 174.517 175.510 -0.102 0.000 1.117 178 N CA 0.636 53.632 53.050 -0.090 0.000 0.719 178 N CB -1.836 36.601 38.487 -0.083 0.000 1.081 178 N HN 0.638 nan 8.380 nan 0.000 0.557 179 F N 1.640 121.443 119.950 -0.246 0.000 2.420 179 F HA 0.293 4.812 4.527 -0.013 0.000 0.352 179 F C 0.321 176.185 175.800 0.108 0.000 1.108 179 F CA -1.082 56.828 58.000 -0.150 0.000 1.162 179 F CB 0.670 39.546 39.000 -0.206 0.000 1.118 179 F HN -0.040 nan 8.300 nan 0.000 0.510 180 D N 8.956 128.894 120.400 -0.770 0.000 2.411 180 D HA 0.203 4.831 4.640 -0.021 0.000 0.225 180 D C -1.662 174.304 176.300 -0.556 0.000 1.156 180 D CA -2.197 51.543 54.000 -0.434 0.000 0.874 180 D CB 1.520 42.161 40.800 -0.265 0.000 1.034 180 D HN 0.337 nan 8.370 nan 0.000 0.502 181 P HA -0.093 nan 4.420 nan 0.000 0.228 181 P C 0.999 178.364 177.300 0.108 0.000 1.151 181 P CA 0.394 63.560 63.100 0.109 0.000 0.770 181 P CB 0.410 32.146 31.700 0.060 0.000 0.786 182 R N -0.191 120.365 120.500 0.094 0.000 2.189 182 R HA 0.007 4.334 4.340 -0.021 0.000 0.223 182 R C 2.308 178.628 176.300 0.033 0.000 1.092 182 R CA 1.161 57.320 56.100 0.098 0.000 0.989 182 R CB -0.846 29.491 30.300 0.061 0.000 0.876 182 R HN 0.228 nan 8.270 nan 0.000 0.457 183 G N 0.054 108.846 108.800 -0.013 0.000 3.124 183 G HA2 0.011 3.958 3.960 -0.021 0.000 0.212 183 G HA3 0.011 3.958 3.960 -0.021 0.000 0.212 183 G C 0.951 175.901 174.900 0.083 0.000 1.181 183 G CA -0.019 45.090 45.100 0.015 0.000 0.803 183 G HN 0.166 nan 8.290 nan 0.000 0.529 184 L N -0.339 120.939 121.223 0.092 0.000 2.858 184 L HA 0.402 4.730 4.340 -0.021 0.000 0.251 184 L C 0.255 177.166 176.870 0.069 0.000 1.149 184 L CA -0.108 54.798 54.840 0.111 0.000 0.955 184 L CB 0.345 42.461 42.059 0.095 0.000 1.289 184 L HN 0.036 nan 8.230 nan 0.000 0.542 185 L N 0.750 122.002 121.223 0.049 0.000 2.312 185 L HA 0.411 4.739 4.340 -0.021 0.000 0.281 185 L C -2.030 174.846 176.870 0.011 0.000 1.070 185 L CA -1.861 52.991 54.840 0.021 0.000 0.805 185 L CB 0.386 42.443 42.059 -0.003 0.000 1.174 185 L HN -0.197 nan 8.230 nan 0.000 0.434 186 P HA 0.097 nan 4.420 nan 0.000 0.282 186 P C 0.361 177.649 177.300 -0.020 0.000 1.286 186 P CA -0.445 62.653 63.100 -0.004 0.000 0.777 186 P CB 0.777 32.472 31.700 -0.009 0.000 1.184 187 E N -0.876 119.309 120.200 -0.026 0.000 2.028 187 E HA -0.057 4.281 4.350 -0.021 0.000 0.190 187 E C 0.666 177.236 176.600 -0.050 0.000 0.984 187 E CA 0.835 57.214 56.400 -0.034 0.000 0.800 187 E CB -0.150 29.530 29.700 -0.033 0.000 0.758 187 E HN 0.284 nan 8.360 nan 0.000 0.448 188 S N -0.271 115.390 115.700 -0.065 0.000 2.584 188 S HA 0.202 4.659 4.470 -0.021 0.000 0.273 188 S C 0.432 174.983 174.600 -0.082 0.000 1.311 188 S CA -0.463 57.684 58.200 -0.089 0.000 1.034 188 S CB 0.610 63.727 63.200 -0.138 0.000 0.939 188 S HN 0.187 nan 8.310 nan 0.000 0.513 189 L N 2.640 123.823 121.223 -0.066 0.000 2.910 189 L HA 0.306 4.634 4.340 -0.021 0.000 0.252 189 L C -0.191 176.703 176.870 0.040 0.000 1.195 189 L CA -0.317 54.515 54.840 -0.013 0.000 1.003 189 L CB 0.061 42.122 42.059 0.003 0.000 1.328 189 L HN 0.540 nan 8.230 nan 0.000 0.540 190 D N 1.296 121.619 120.400 -0.129 0.000 2.449 190 D HA 0.199 4.826 4.640 -0.021 0.000 0.236 190 D C -0.474 175.718 176.300 -0.179 0.000 1.149 190 D CA 0.840 54.682 54.000 -0.262 0.000 0.878 190 D CB 0.698 41.044 40.800 -0.757 0.000 1.198 190 D HN 0.120 nan 8.370 nan 0.000 0.446 191 Y N -1.674 118.557 120.300 -0.115 0.000 2.656 191 Y HA 0.559 5.097 4.550 -0.020 0.000 0.334 191 Y C -1.687 174.162 175.900 -0.086 0.000 1.179 191 Y CA -1.479 56.532 58.100 -0.149 0.000 1.050 191 Y CB 0.894 39.329 38.460 -0.041 0.000 1.308 191 Y HN 0.238 nan 8.280 nan 0.000 0.456 192 W N 0.988 122.544 121.300 0.428 0.000 2.627 192 W HA 0.652 5.298 4.660 -0.022 0.000 0.339 192 W C -0.684 176.102 176.519 0.444 0.000 1.058 192 W CA -0.726 56.809 57.345 0.317 0.000 1.223 192 W CB 2.300 31.911 29.460 0.251 0.000 1.389 192 W HN 0.739 nan 8.180 nan 0.000 0.541 193 T N 2.595 117.510 114.554 0.603 0.000 2.933 193 T HA 0.655 4.992 4.350 -0.021 0.000 0.305 193 T C -1.747 173.233 174.700 0.467 0.000 1.092 193 T CA -0.221 62.166 62.100 0.480 0.000 1.008 193 T CB 1.311 70.411 68.868 0.386 0.000 1.102 193 T HN 0.324 nan 8.240 nan 0.000 0.469 194 Y N 1.871 122.308 120.300 0.227 0.000 2.641 194 Y HA 0.737 5.274 4.550 -0.022 0.000 0.333 194 Y C -3.292 172.736 175.900 0.213 0.000 1.174 194 Y CA -2.494 55.718 58.100 0.187 0.000 1.057 194 Y CB 0.524 39.085 38.460 0.168 0.000 1.322 194 Y HN 0.408 nan 8.280 nan 0.000 0.457 195 P HA 0.493 nan 4.420 nan 0.000 0.282 195 P C -0.417 176.910 177.300 0.044 0.000 1.262 195 P CA 0.507 63.609 63.100 0.005 0.000 0.773 195 P CB 1.868 33.619 31.700 0.085 0.000 0.879 196 G N 1.847 110.676 108.800 0.047 0.000 3.003 196 G HA2 0.642 4.590 3.960 -0.021 0.000 0.243 196 G HA3 0.642 4.590 3.960 -0.021 0.000 0.243 196 G C -0.935 174.116 174.900 0.251 0.000 1.176 196 G CA -0.329 44.912 45.100 0.235 0.000 0.812 196 G HN 0.650 nan 8.290 nan 0.000 0.584 197 S N -1.510 114.414 115.700 0.374 0.000 2.732 197 S HA 0.729 5.186 4.470 -0.021 0.000 0.293 197 S C -0.578 174.250 174.600 0.379 0.000 1.159 197 S CA -0.778 57.583 58.200 0.269 0.000 0.847 197 S CB 0.989 64.290 63.200 0.168 0.000 1.169 197 S HN 0.618 nan 8.310 nan 0.000 0.501 198 L N 1.467 122.811 121.223 0.202 0.000 2.439 198 L HA 0.292 4.620 4.340 -0.021 0.000 0.269 198 L C 1.662 178.657 176.870 0.209 0.000 1.179 198 L CA -0.040 54.925 54.840 0.208 0.000 0.828 198 L CB 0.673 42.770 42.059 0.063 0.000 1.106 198 L HN 1.084 nan 8.230 nan 0.000 0.467 199 T N -3.498 111.227 114.554 0.285 0.000 3.107 199 T HA 0.071 4.409 4.350 -0.021 0.000 0.249 199 T C 0.520 175.299 174.700 0.131 0.000 1.096 199 T CA 0.120 62.357 62.100 0.229 0.000 1.012 199 T CB -0.340 68.680 68.868 0.255 0.000 0.977 199 T HN 0.746 nan 8.240 nan 0.000 0.527 200 T N -1.342 113.129 114.554 -0.140 0.000 2.906 200 T HA 0.647 4.984 4.350 -0.021 0.000 0.295 200 T C -3.406 170.641 174.700 -1.088 0.000 1.075 200 T CA -2.432 59.220 62.100 -0.746 0.000 1.005 200 T CB 1.874 70.407 68.868 -0.560 0.000 1.136 200 T HN -0.240 nan 8.240 nan 0.000 0.498 201 P HA 0.157 nan 4.420 nan 0.000 0.268 201 P C -1.648 174.944 177.300 -1.180 0.000 1.208 201 P CA -1.159 60.818 63.100 -1.871 0.000 0.777 201 P CB 0.121 30.140 31.700 -2.802 0.000 0.875 202 P HA 0.010 nan 4.420 nan 0.000 0.242 202 P C 0.172 177.151 177.300 -0.536 0.000 1.197 202 P CA 0.423 63.002 63.100 -0.868 0.000 0.765 202 P CB -0.143 31.355 31.700 -0.337 0.000 0.936 203 L N -2.399 118.545 121.223 -0.465 0.000 3.737 203 L HA -0.200 4.127 4.340 -0.021 0.000 0.418 203 L C 0.277 177.099 176.870 -0.080 0.000 1.216 203 L CA 0.041 54.752 54.840 -0.215 0.000 0.915 203 L CB -2.241 39.715 42.059 -0.171 0.000 1.834 203 L HN 0.089 nan 8.230 nan 0.000 0.943 204 L N 0.675 121.852 121.223 -0.078 0.000 2.455 204 L HA 0.039 4.367 4.340 -0.021 0.000 0.272 204 L C 1.262 178.135 176.870 0.004 0.000 1.174 204 L CA 0.299 55.118 54.840 -0.035 0.000 0.869 204 L CB 0.194 42.219 42.059 -0.055 0.000 1.130 204 L HN 0.180 nan 8.230 nan 0.000 0.474 205 E N 2.866 123.075 120.200 0.016 0.000 2.110 205 E HA 0.101 4.438 4.350 -0.021 0.000 0.300 205 E C -0.173 176.436 176.600 0.015 0.000 1.278 205 E CA -0.229 56.195 56.400 0.041 0.000 1.365 205 E CB 0.037 29.767 29.700 0.051 0.000 1.283 205 E HN 0.634 nan 8.360 nan 0.000 0.490 206 C N 0.806 120.103 119.300 -0.004 0.000 3.115 206 C HA 0.230 4.677 4.460 -0.021 0.000 0.277 206 C C 0.535 175.509 174.990 -0.027 0.000 1.460 206 C CA -0.573 58.428 59.018 -0.028 0.000 1.789 206 C CB -0.517 27.174 27.740 -0.082 0.000 2.674 206 C HN 0.253 nan 8.230 nan 0.000 0.582 207 V N 1.373 121.262 119.914 -0.041 0.000 2.435 207 V HA 0.419 4.527 4.120 -0.021 0.000 0.290 207 V C 0.153 176.128 176.094 -0.198 0.000 1.030 207 V CA 0.253 62.453 62.300 -0.167 0.000 0.881 207 V CB 1.686 33.302 31.823 -0.345 0.000 0.983 207 V HN 0.332 nan 8.190 nan 0.000 0.445 208 T N 4.564 118.959 114.554 -0.265 0.000 2.753 208 T HA 0.323 4.660 4.350 -0.021 0.000 0.297 208 T C -0.574 173.904 174.700 -0.371 0.000 0.981 208 T CA -0.056 61.896 62.100 -0.246 0.000 0.956 208 T CB 0.095 68.823 68.868 -0.234 0.000 0.936 208 T HN 0.566 nan 8.240 nan 0.000 0.463 209 W N 3.752 124.832 121.300 -0.367 0.000 2.315 209 W HA 0.575 5.220 4.660 -0.025 0.000 0.316 209 W C 0.020 176.409 176.519 -0.217 0.000 1.211 209 W CA -0.736 56.412 57.345 -0.329 0.000 1.201 209 W CB 0.582 29.764 29.460 -0.465 0.000 1.184 209 W HN 0.436 nan 8.180 nan 0.000 0.544 210 I N 4.536 125.132 120.570 0.044 0.000 2.448 210 I HA 0.209 4.366 4.170 -0.021 0.000 0.281 210 I C -0.901 175.260 176.117 0.073 0.000 1.027 210 I CA -0.903 60.368 61.300 -0.047 0.000 1.111 210 I CB 0.933 38.710 38.000 -0.371 0.000 1.236 210 I HN -0.089 nan 8.210 nan 0.000 0.452 211 V N 6.901 126.942 119.914 0.212 0.000 2.347 211 V HA 0.380 4.488 4.120 -0.021 0.000 0.280 211 V C 0.346 176.575 176.094 0.226 0.000 1.021 211 V CA -0.615 61.775 62.300 0.150 0.000 0.847 211 V CB 1.632 33.524 31.823 0.115 0.000 0.990 211 V HN 0.500 nan 8.190 nan 0.000 0.444 212 L N 4.276 125.545 121.223 0.077 0.000 2.416 212 L HA 0.258 4.585 4.340 -0.021 0.000 0.272 212 L C 1.670 178.576 176.870 0.060 0.000 1.161 212 L CA 0.003 54.871 54.840 0.046 0.000 0.845 212 L CB 0.500 42.556 42.059 -0.004 0.000 1.119 212 L HN 0.717 nan 8.230 nan 0.000 0.464 213 K N 2.561 122.842 120.400 -0.198 0.000 2.001 213 K HA -0.109 4.198 4.320 -0.021 0.000 0.208 213 K C 0.737 177.337 176.600 0.002 0.000 1.048 213 K CA 0.860 56.977 56.287 -0.283 0.000 0.932 213 K CB 0.158 32.180 32.500 -0.797 0.000 0.715 213 K HN 0.665 nan 8.250 nan 0.000 0.437 214 E N 2.582 122.733 120.200 -0.081 0.000 2.257 214 E HA 0.104 4.442 4.350 -0.021 0.000 0.278 214 E C -2.340 174.275 176.600 0.025 0.000 1.049 214 E CA -2.158 54.228 56.400 -0.024 0.000 0.876 214 E CB 0.882 30.542 29.700 -0.067 0.000 1.035 214 E HN 0.145 nan 8.360 nan 0.000 0.419 215 P HA 0.232 nan 4.420 nan 0.000 0.283 215 P C -0.362 176.962 177.300 0.040 0.000 1.271 215 P CA -0.533 62.577 63.100 0.017 0.000 0.841 215 P CB 1.044 32.675 31.700 -0.114 0.000 1.122 216 I N -2.205 118.399 120.570 0.057 0.000 2.664 216 I HA 0.523 4.680 4.170 -0.021 0.000 0.308 216 I C -0.140 176.020 176.117 0.071 0.000 0.984 216 I CA -0.721 60.618 61.300 0.064 0.000 1.213 216 I CB 1.381 39.429 38.000 0.080 0.000 1.379 216 I HN 0.072 nan 8.210 nan 0.000 0.501 217 S N 3.525 119.259 115.700 0.057 0.000 2.462 217 S HA 0.657 5.115 4.470 -0.021 0.000 0.294 217 S C -0.184 174.433 174.600 0.029 0.000 1.144 217 S CA -0.691 57.538 58.200 0.047 0.000 1.088 217 S CB 1.624 64.847 63.200 0.038 0.000 1.009 217 S HN 0.625 nan 8.310 nan 0.000 0.484 218 V N 0.653 120.569 119.914 0.002 0.000 3.001 218 V HA 0.886 4.993 4.120 -0.021 0.000 0.314 218 V C 0.107 176.165 176.094 -0.060 0.000 1.099 218 V CA -1.138 61.136 62.300 -0.044 0.000 0.989 218 V CB 1.601 33.354 31.823 -0.118 0.000 1.040 218 V HN 0.837 nan 8.190 nan 0.000 0.434 219 S N 0.905 116.559 115.700 -0.076 0.000 2.617 219 S HA 0.306 4.764 4.470 -0.021 0.000 0.269 219 S C 1.335 175.875 174.600 -0.099 0.000 1.292 219 S CA 0.397 58.557 58.200 -0.067 0.000 1.010 219 S CB 1.290 64.460 63.200 -0.051 0.000 0.944 219 S HN 1.379 nan 8.310 nan 0.000 0.536 220 S N 0.829 116.487 115.700 -0.071 0.000 2.383 220 S HA -0.150 4.307 4.470 -0.021 0.000 0.229 220 S C 1.549 176.093 174.600 -0.093 0.000 1.030 220 S CA 1.783 59.939 58.200 -0.074 0.000 1.002 220 S CB -0.831 62.344 63.200 -0.042 0.000 0.829 220 S HN 0.801 nan 8.310 nan 0.000 0.467 221 E N 1.223 121.376 120.200 -0.079 0.000 2.077 221 E HA -0.124 4.213 4.350 -0.021 0.000 0.193 221 E C 2.376 178.906 176.600 -0.117 0.000 0.989 221 E CA 1.394 57.748 56.400 -0.076 0.000 0.800 221 E CB -0.300 29.369 29.700 -0.052 0.000 0.746 221 E HN 0.643 nan 8.360 nan 0.000 0.452 222 Q N -0.073 119.634 119.800 -0.154 0.000 2.050 222 Q HA -0.112 4.216 4.340 -0.021 0.000 0.202 222 Q C 2.358 178.089 176.000 -0.449 0.000 0.980 222 Q CA 1.476 57.139 55.803 -0.233 0.000 0.840 222 Q CB -0.324 28.277 28.738 -0.229 0.000 0.898 222 Q HN 0.219 nan 8.270 nan 0.000 0.424 223 V N 0.938 120.542 119.914 -0.517 0.000 2.626 223 V HA -0.178 3.929 4.120 -0.021 0.000 0.252 223 V C 1.961 177.836 176.094 -0.366 0.000 1.067 223 V CA 1.111 62.991 62.300 -0.700 0.000 1.081 223 V CB -0.254 31.298 31.823 -0.452 0.000 0.686 223 V HN 0.338 nan 8.190 nan 0.000 0.468 224 L N -0.383 120.718 121.223 -0.203 0.000 2.083 224 L HA -0.198 4.129 4.340 -0.021 0.000 0.209 224 L C 2.636 179.464 176.870 -0.071 0.000 1.083 224 L CA 1.904 56.688 54.840 -0.093 0.000 0.752 224 L CB -0.472 41.550 42.059 -0.061 0.000 0.899 224 L HN 0.306 nan 8.230 nan 0.000 0.433 225 K N -0.953 119.394 120.400 -0.088 0.000 2.155 225 K HA -0.118 4.189 4.320 -0.021 0.000 0.203 225 K C 2.043 178.637 176.600 -0.010 0.000 1.052 225 K CA 0.945 57.207 56.287 -0.042 0.000 0.948 225 K CB -0.118 32.356 32.500 -0.044 0.000 0.728 225 K HN 0.063 nan 8.250 nan 0.000 0.448 226 F N 1.780 121.484 119.950 -0.410 0.000 2.126 226 F HA -0.154 4.369 4.527 -0.007 0.000 0.299 226 F C 2.005 177.581 175.800 -0.372 0.000 1.096 226 F CA 1.298 58.875 58.000 -0.706 0.000 1.255 226 F CB -0.463 37.679 39.000 -1.429 0.000 0.997 226 F HN -0.048 nan 8.300 nan 0.000 0.479 227 R N -0.044 120.475 120.500 0.032 0.000 2.316 227 R HA -0.058 4.269 4.340 -0.021 0.000 0.202 227 R C 1.684 178.063 176.300 0.130 0.000 1.029 227 R CA 0.499 56.732 56.100 0.221 0.000 1.018 227 R CB -0.196 30.216 30.300 0.186 0.000 0.888 227 R HN 0.274 nan 8.270 nan 0.000 0.471 228 K N 0.336 120.769 120.400 0.055 0.000 2.400 228 K HA 0.115 4.422 4.320 -0.021 0.000 0.194 228 K C 0.464 177.071 176.600 0.012 0.000 1.033 228 K CA 0.093 56.395 56.287 0.024 0.000 1.021 228 K CB 0.253 32.749 32.500 -0.007 0.000 0.808 228 K HN 0.083 nan 8.250 nan 0.000 0.505 229 L N 1.321 122.559 121.223 0.025 0.000 2.476 229 L HA 0.011 4.338 4.340 -0.021 0.000 0.264 229 L C 0.202 177.059 176.870 -0.022 0.000 1.224 229 L CA 0.152 54.995 54.840 0.006 0.000 0.821 229 L CB 0.246 42.344 42.059 0.065 0.000 1.101 229 L HN 0.142 nan 8.230 nan 0.000 0.488 230 N N -0.602 118.074 118.700 -0.040 0.000 2.335 230 N HA 0.290 5.017 4.740 -0.021 0.000 0.304 230 N C -0.109 175.373 175.510 -0.047 0.000 1.135 230 N CA -0.736 52.289 53.050 -0.042 0.000 0.817 230 N CB 1.760 40.254 38.487 0.011 0.000 1.294 230 N HN 0.346 nan 8.380 nan 0.000 0.497 231 F N 0.507 120.475 119.950 0.031 0.000 2.262 231 F HA 0.019 4.511 4.527 -0.058 0.000 0.292 231 F C 1.638 177.413 175.800 -0.042 0.000 1.081 231 F CA 0.178 58.172 58.000 -0.012 0.000 1.355 231 F CB -0.205 38.794 39.000 -0.001 0.000 1.069 231 F HN 0.491 nan 8.300 nan 0.000 0.506 232 N N 0.836 119.645 118.700 0.181 0.000 2.326 232 N HA 0.131 4.858 4.740 -0.021 0.000 0.239 232 N C 0.419 175.958 175.510 0.048 0.000 1.301 232 N CA 0.457 53.558 53.050 0.084 0.000 0.909 232 N CB 0.485 39.011 38.487 0.066 0.000 1.156 232 N HN 0.123 nan 8.380 nan 0.000 0.462 233 G N -1.017 107.801 108.800 0.030 0.000 2.502 233 G HA2 0.178 4.126 3.960 -0.021 0.000 0.305 233 G HA3 0.178 4.126 3.960 -0.021 0.000 0.305 233 G C -0.525 174.383 174.900 0.014 0.000 1.190 233 G CA -0.637 44.473 45.100 0.017 0.000 0.933 233 G HN 0.774 nan 8.290 nan 0.000 0.503 234 E N -0.712 119.491 120.200 0.006 0.000 2.452 234 E HA 0.304 4.641 4.350 -0.021 0.000 0.261 234 E C 1.335 177.938 176.600 0.006 0.000 0.987 234 E CA 0.907 57.309 56.400 0.003 0.000 0.926 234 E CB 0.001 29.700 29.700 -0.002 0.000 0.934 234 E HN 1.178 nan 8.360 nan 0.000 0.452 235 G N 3.332 112.135 108.800 0.006 0.000 2.179 235 G HA2 -0.299 3.649 3.960 -0.021 0.000 0.260 235 G HA3 -0.299 3.649 3.960 -0.021 0.000 0.260 235 G C -0.092 174.814 174.900 0.009 0.000 0.977 235 G CA 0.523 45.626 45.100 0.006 0.000 0.641 235 G HN 0.599 nan 8.290 nan 0.000 0.533 236 E N 0.472 120.680 120.200 0.013 0.000 2.222 236 E HA 0.506 4.844 4.350 -0.021 0.000 0.267 236 E C -2.410 174.201 176.600 0.019 0.000 0.963 236 E CA -2.198 54.212 56.400 0.016 0.000 0.837 236 E CB 1.119 30.830 29.700 0.019 0.000 1.183 236 E HN 0.083 nan 8.360 nan 0.000 0.403 237 P HA -0.080 nan 4.420 nan 0.000 0.265 237 P C -0.836 176.483 177.300 0.033 0.000 1.193 237 P CA 0.305 63.418 63.100 0.021 0.000 0.765 237 P CB 0.392 32.101 31.700 0.016 0.000 0.823 238 E N 2.574 122.795 120.200 0.036 0.000 2.344 238 E HA 0.043 4.380 4.350 -0.021 0.000 0.270 238 E C -0.637 176.005 176.600 0.071 0.000 1.021 238 E CA -0.109 56.320 56.400 0.048 0.000 0.887 238 E CB 0.330 30.054 29.700 0.039 0.000 0.997 238 E HN 0.366 nan 8.360 nan 0.000 0.429 239 E N 4.788 125.050 120.200 0.103 0.000 2.235 239 E HA 0.221 4.558 4.350 -0.021 0.000 0.252 239 E C -0.664 176.035 176.600 0.165 0.000 0.886 239 E CA -0.433 56.069 56.400 0.169 0.000 0.767 239 E CB 1.249 31.093 29.700 0.240 0.000 1.205 239 E HN 0.492 nan 8.360 nan 0.000 0.421 240 L N 2.940 124.234 121.223 0.118 0.000 2.525 240 L HA 0.093 4.421 4.340 -0.021 0.000 0.278 240 L C 0.639 177.441 176.870 -0.112 0.000 1.218 240 L CA 0.377 55.243 54.840 0.044 0.000 0.878 240 L CB 0.240 42.349 42.059 0.082 0.000 1.127 240 L HN 0.549 nan 8.230 nan 0.000 0.492 241 M N 6.133 125.534 119.600 -0.331 0.000 2.557 241 M HA 0.337 4.804 4.480 -0.021 0.000 0.328 241 M C -0.767 175.369 176.300 -0.274 0.000 1.423 241 M CA -0.324 54.428 55.300 -0.914 0.000 1.418 241 M CB -0.094 32.157 32.600 -0.581 0.000 1.381 241 M HN 0.447 nan 8.290 nan 0.000 0.467 242 V N 0.971 120.759 119.914 -0.210 0.000 3.114 242 V HA 0.559 4.667 4.120 -0.021 0.000 0.308 242 V C -0.458 175.647 176.094 0.019 0.000 1.168 242 V CA -0.951 61.351 62.300 0.003 0.000 1.015 242 V CB 1.958 33.902 31.823 0.202 0.000 1.050 242 V HN 0.752 nan 8.190 nan 0.000 0.433 243 D N 2.205 122.638 120.400 0.054 0.000 2.689 243 D HA -0.156 4.472 4.640 -0.021 0.000 0.237 243 D C 0.158 176.301 176.300 -0.261 0.000 1.148 243 D CA 1.380 55.486 54.000 0.176 0.000 0.656 243 D CB -0.917 39.980 40.800 0.162 0.000 1.050 243 D HN 1.068 nan 8.370 nan 0.000 0.426 244 N N 0.372 118.832 118.700 -0.401 0.000 2.994 244 N HA 0.100 4.828 4.740 -0.021 0.000 0.306 244 N C -0.112 175.074 175.510 -0.540 0.000 1.348 244 N CA -0.589 51.815 53.050 -1.077 0.000 1.109 244 N CB -0.346 37.716 38.487 -0.709 0.000 1.415 244 N HN 0.411 nan 8.380 nan 0.000 0.529 245 W N -0.647 120.510 121.300 -0.240 0.000 2.761 245 W HA 0.555 5.202 4.660 -0.023 0.000 0.340 245 W C -0.511 176.157 176.519 0.248 0.000 1.072 245 W CA -1.071 56.337 57.345 0.104 0.000 1.215 245 W CB 0.777 30.289 29.460 0.086 0.000 1.420 245 W HN -0.124 nan 8.180 nan 0.000 0.519 246 R N 2.780 123.531 120.500 0.419 0.000 2.368 246 R HA 0.451 4.779 4.340 -0.021 0.000 0.302 246 R C -2.300 174.159 176.300 0.266 0.000 1.002 246 R CA -1.493 54.740 56.100 0.221 0.000 0.929 246 R CB 1.407 31.869 30.300 0.271 0.000 1.073 246 R HN 0.094 nan 8.270 nan 0.000 0.464 247 P HA 0.040 nan 4.420 nan 0.000 0.272 247 P C -1.174 176.185 177.300 0.098 0.000 1.240 247 P CA -0.161 63.075 63.100 0.225 0.000 0.791 247 P CB 0.660 32.414 31.700 0.090 0.000 0.978 248 A N 1.865 124.728 122.820 0.073 0.000 2.477 248 A HA 0.165 4.473 4.320 -0.021 0.000 0.246 248 A C 0.186 177.756 177.584 -0.023 0.000 1.078 248 A CA 0.132 52.160 52.037 -0.015 0.000 0.770 248 A CB -0.348 18.636 19.000 -0.027 0.000 1.011 248 A HN 0.390 nan 8.150 nan 0.000 0.494 249 Q N 1.552 121.328 119.800 -0.041 0.000 2.204 249 Q HA 0.466 4.793 4.340 -0.021 0.000 0.254 249 Q C -2.401 173.581 176.000 -0.029 0.000 0.981 249 Q CA -2.043 53.747 55.803 -0.023 0.000 0.897 249 Q CB 0.436 29.174 28.738 0.002 0.000 1.273 249 Q HN 0.616 nan 8.270 nan 0.000 0.464 250 P HA -0.037 nan 4.420 nan 0.000 0.264 250 P C 0.563 177.854 177.300 -0.015 0.000 1.193 250 P CA -0.112 62.976 63.100 -0.019 0.000 0.763 250 P CB 0.725 32.418 31.700 -0.012 0.000 0.810 251 L N 3.949 125.154 121.223 -0.031 0.000 2.093 251 L HA -0.131 4.197 4.340 -0.021 0.000 0.208 251 L C 1.412 178.286 176.870 0.006 0.000 1.085 251 L CA 1.614 56.435 54.840 -0.032 0.000 0.755 251 L CB -0.959 41.067 42.059 -0.056 0.000 0.904 251 L HN 0.546 nan 8.230 nan 0.000 0.435 252 K N -1.247 119.156 120.400 0.005 0.000 1.939 252 K HA -0.356 3.951 4.320 -0.021 0.000 0.165 252 K C 0.301 176.915 176.600 0.023 0.000 1.508 252 K CA 1.586 57.883 56.287 0.016 0.000 0.525 252 K CB -1.323 31.193 32.500 0.028 0.000 0.615 252 K HN 0.325 nan 8.250 nan 0.000 0.888 253 N N 2.285 121.006 118.700 0.034 0.000 3.124 253 N HA 0.122 4.849 4.740 -0.021 0.000 0.284 253 N C -1.232 174.311 175.510 0.055 0.000 1.209 253 N CA 0.208 53.280 53.050 0.037 0.000 1.149 253 N CB 0.046 38.554 38.487 0.034 0.000 1.434 253 N HN 0.240 nan 8.380 nan 0.000 0.529 254 R N 0.806 121.339 120.500 0.056 0.000 2.740 254 R HA 0.379 4.707 4.340 -0.021 0.000 0.273 254 R C -0.983 175.356 176.300 0.065 0.000 0.998 254 R CA -0.781 55.370 56.100 0.086 0.000 0.900 254 R CB 1.993 32.374 30.300 0.135 0.000 1.223 254 R HN 0.336 nan 8.270 nan 0.000 0.466 255 Q N 1.588 121.441 119.800 0.087 0.000 2.337 255 Q HA 0.471 4.799 4.340 -0.021 0.000 0.270 255 Q C -0.870 175.196 176.000 0.109 0.000 1.043 255 Q CA -0.628 55.216 55.803 0.068 0.000 0.794 255 Q CB 2.738 31.510 28.738 0.055 0.000 1.281 255 Q HN 0.433 nan 8.270 nan 0.000 0.446 256 I N 3.208 123.824 120.570 0.078 0.000 2.342 256 I HA 0.255 4.412 4.170 -0.021 0.000 0.291 256 I C -0.078 176.127 176.117 0.146 0.000 1.010 256 I CA -0.542 60.839 61.300 0.136 0.000 1.308 256 I CB 0.568 38.584 38.000 0.027 0.000 1.400 256 I HN 0.236 nan 8.210 nan 0.000 0.488 257 K N 5.059 125.573 120.400 0.190 0.000 2.123 257 K HA 0.741 5.049 4.320 -0.021 0.000 0.259 257 K C -0.567 176.118 176.600 0.141 0.000 0.960 257 K CA -0.609 55.749 56.287 0.119 0.000 0.872 257 K CB 2.181 34.723 32.500 0.069 0.000 1.079 257 K HN 0.639 nan 8.250 nan 0.000 0.440 258 A N 0.675 123.493 122.820 -0.002 0.000 2.337 258 A HA 0.346 4.654 4.320 -0.021 0.000 0.329 258 A C 0.793 178.204 177.584 -0.288 0.000 1.146 258 A CA -0.440 51.469 52.037 -0.213 0.000 0.800 258 A CB 0.717 19.435 19.000 -0.470 0.000 1.220 258 A HN 0.718 nan 8.150 nan 0.000 0.472 259 S N 0.714 116.149 115.700 -0.442 0.000 2.593 259 S HA 0.313 4.770 4.470 -0.021 0.000 0.217 259 S C 0.350 175.000 174.600 0.084 0.000 0.966 259 S CA 0.546 58.543 58.200 -0.339 0.000 0.914 259 S CB -0.736 61.879 63.200 -0.975 0.000 0.776 259 S HN 1.084 nan 8.310 nan 0.000 0.523 260 F N -0.476 119.453 119.950 -0.035 0.000 3.117 260 F HA 0.892 5.406 4.527 -0.021 0.000 0.345 260 F C -0.517 175.166 175.800 -0.194 0.000 1.278 260 F CA -1.457 56.469 58.000 -0.123 0.000 1.035 260 F CB 0.620 39.498 39.000 -0.203 0.000 1.531 260 F HN 0.006 nan 8.300 nan 0.000 0.515 261 K N 0.000 120.370 120.400 -0.051 0.000 2.780 261 K HA 0.000 4.307 4.320 -0.021 0.000 0.191 261 K CA 0.000 56.206 56.287 -0.135 0.000 0.838 261 K CB 0.000 32.286 32.500 -0.357 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543