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 1g1d_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 0.000 175.383 175.328 0.092 0.000 0.993 3 H CA 0.000 56.076 56.048 0.047 0.000 1.023 3 H CB 0.000 29.783 29.762 0.036 0.000 1.292 4 H N 2.381 121.636 119.070 0.310 0.000 3.016 4 H HA -0.006 4.511 4.556 -0.065 0.000 0.345 4 H C -0.050 175.336 175.328 0.096 0.000 1.066 4 H CA 0.738 56.877 56.048 0.152 0.000 1.390 4 H CB 0.317 30.088 29.762 0.015 0.000 1.344 4 H HN 0.412 nan 8.280 nan 0.000 0.605 5 W N 4.461 125.497 121.300 -0.440 0.000 2.148 5 W HA 0.448 5.087 4.660 -0.036 0.000 0.347 5 W C -0.346 176.074 176.519 -0.165 0.000 1.288 5 W CA -0.134 57.044 57.345 -0.279 0.000 1.252 5 W CB -0.230 28.876 29.460 -0.591 0.000 1.156 5 W HN 0.749 nan 8.180 nan 0.000 0.580 6 G N 1.285 110.183 108.800 0.162 0.000 2.664 6 G HA2 0.418 4.332 3.960 -0.078 0.000 0.303 6 G HA3 0.418 4.332 3.960 -0.078 0.000 0.303 6 G C -1.847 172.998 174.900 -0.092 0.000 1.243 6 G CA -0.749 44.272 45.100 -0.132 0.000 0.826 6 G HN 0.464 nan 8.290 nan 0.000 0.498 7 Y N 0.566 120.849 120.300 -0.028 0.000 2.641 7 Y HA 0.454 4.950 4.550 -0.091 0.000 0.248 7 Y C 1.495 177.332 175.900 -0.106 0.000 1.170 7 Y CA -0.159 57.923 58.100 -0.030 0.000 1.201 7 Y CB 1.042 39.480 38.460 -0.037 0.000 1.232 7 Y HN 0.656 nan 8.280 nan 0.000 0.537 8 G N -0.091 108.705 108.800 -0.006 0.000 2.557 8 G HA2 0.166 4.080 3.960 -0.078 0.000 0.292 8 G HA3 0.166 4.080 3.960 -0.078 0.000 0.292 8 G C 0.800 175.666 174.900 -0.056 0.000 1.237 8 G CA -0.360 44.732 45.100 -0.013 0.000 0.978 8 G HN 0.051 nan 8.290 nan 0.000 0.498 9 K N -0.823 119.528 120.400 -0.083 0.000 2.074 9 K HA -0.157 4.117 4.320 -0.078 0.000 0.209 9 K C 1.879 178.234 176.600 -0.407 0.000 1.048 9 K CA 1.912 58.060 56.287 -0.232 0.000 0.926 9 K CB -0.374 31.942 32.500 -0.307 0.000 0.713 9 K HN 0.641 nan 8.250 nan 0.000 0.444 10 H N -1.433 117.561 119.070 -0.127 0.000 2.551 10 H HA 0.195 4.703 4.556 -0.080 0.000 0.271 10 H C -0.020 174.915 175.328 -0.654 0.000 0.984 10 H CA 0.604 56.442 56.048 -0.349 0.000 1.164 10 H CB 0.274 29.938 29.762 -0.163 0.000 1.437 10 H HN 0.362 nan 8.280 nan 0.000 0.550 11 N N -0.712 117.808 118.700 -0.301 0.000 2.193 11 N HA 0.089 4.783 4.740 -0.078 0.000 0.236 11 N C 0.560 176.132 175.510 0.103 0.000 1.347 11 N CA 0.149 53.133 53.050 -0.110 0.000 0.812 11 N CB -0.179 38.328 38.487 0.032 0.000 1.297 11 N HN 0.147 nan 8.380 nan 0.000 0.499 12 G N 1.425 110.217 108.800 -0.013 0.000 2.611 12 G HA2 0.299 4.213 3.960 -0.078 0.000 0.273 12 G HA3 0.299 4.213 3.960 -0.078 0.000 0.273 12 G C -1.460 173.091 174.900 -0.581 0.000 1.305 12 G CA -1.044 43.978 45.100 -0.129 0.000 1.010 12 G HN -0.087 nan 8.290 nan 0.000 0.509 13 P HA -0.181 nan 4.420 nan 0.000 0.218 13 P C 1.795 178.616 177.300 -0.797 0.000 1.154 13 P CA 1.762 63.817 63.100 -1.740 0.000 0.872 13 P CB 0.146 31.187 31.700 -1.098 0.000 0.790 14 E N -1.516 118.449 120.200 -0.391 0.000 2.409 14 E HA -0.207 4.096 4.350 -0.078 0.000 0.198 14 E C 1.303 177.853 176.600 -0.083 0.000 1.024 14 E CA 1.315 57.590 56.400 -0.209 0.000 0.861 14 E CB -1.133 28.438 29.700 -0.215 0.000 0.788 14 E HN 0.514 nan 8.360 nan 0.000 0.521 15 H N -1.484 117.569 119.070 -0.027 0.000 2.654 15 H HA 0.053 4.564 4.556 -0.075 0.000 0.264 15 H C 1.120 176.573 175.328 0.209 0.000 0.954 15 H CA 0.082 56.192 56.048 0.103 0.000 1.199 15 H CB 0.051 29.868 29.762 0.091 0.000 1.446 15 H HN 0.176 nan 8.280 nan 0.000 0.516 16 W N 2.027 123.439 121.300 0.187 0.000 2.325 16 W HA -0.182 4.431 4.660 -0.078 0.000 0.299 16 W C 2.435 179.049 176.519 0.159 0.000 1.215 16 W CA 1.506 58.943 57.345 0.154 0.000 1.244 16 W CB -1.314 28.168 29.460 0.036 0.000 1.140 16 W HN 0.586 nan 8.180 nan 0.000 0.523 17 H N -0.773 118.464 119.070 0.278 0.000 2.457 17 H HA -0.064 4.445 4.556 -0.078 0.000 0.297 17 H C 1.883 177.272 175.328 0.101 0.000 1.092 17 H CA 1.924 58.070 56.048 0.162 0.000 1.309 17 H CB -0.651 29.159 29.762 0.079 0.000 1.382 17 H HN 0.044 nan 8.280 nan 0.000 0.535 18 K N 0.105 120.189 120.400 -0.528 0.000 2.057 18 K HA -0.116 4.158 4.320 -0.078 0.000 0.207 18 K C 1.212 177.679 176.600 -0.223 0.000 1.049 18 K CA 1.602 57.654 56.287 -0.391 0.000 0.931 18 K CB 0.128 32.423 32.500 -0.341 0.000 0.714 18 K HN 0.483 nan 8.250 nan 0.000 0.440 19 D N -1.019 119.238 120.400 -0.239 0.000 2.392 19 D HA 0.048 4.641 4.640 -0.078 0.000 0.206 19 D C -0.428 175.349 176.300 -0.872 0.000 1.046 19 D CA 0.533 54.212 54.000 -0.535 0.000 0.865 19 D CB 0.551 40.949 40.800 -0.669 0.000 0.969 19 D HN 0.031 nan 8.370 nan 0.000 0.509 20 F N 0.174 120.098 119.950 -0.043 0.000 2.686 20 F HA 0.304 4.783 4.527 -0.079 0.000 0.365 20 F C -1.919 173.888 175.800 0.013 0.000 1.196 20 F CA -1.963 56.010 58.000 -0.045 0.000 1.198 20 F CB 1.828 40.759 39.000 -0.115 0.000 1.454 20 F HN -0.264 nan 8.300 nan 0.000 0.539 21 P HA -0.210 nan 4.420 nan 0.000 0.218 21 P C 2.032 179.404 177.300 0.119 0.000 1.146 21 P CA 1.324 64.487 63.100 0.103 0.000 0.820 21 P CB 0.386 32.115 31.700 0.048 0.000 0.778 22 I N -1.044 119.598 120.570 0.120 0.000 2.700 22 I HA -0.238 3.886 4.170 -0.078 0.000 0.261 22 I C 1.852 178.031 176.117 0.104 0.000 1.219 22 I CA 0.705 62.061 61.300 0.094 0.000 1.463 22 I CB -0.227 37.818 38.000 0.075 0.000 1.092 22 I HN -0.091 nan 8.210 nan 0.000 0.452 23 A N 0.264 123.174 122.820 0.150 0.000 2.032 23 A HA -0.230 4.043 4.320 -0.078 0.000 0.221 23 A C 2.014 179.661 177.584 0.105 0.000 1.165 23 A CA 1.513 53.645 52.037 0.158 0.000 0.645 23 A CB -0.369 18.786 19.000 0.257 0.000 0.807 23 A HN 0.457 nan 8.150 nan 0.000 0.453 24 K N -0.130 120.323 120.400 0.087 0.000 2.493 24 K HA 0.222 4.496 4.320 -0.078 0.000 0.207 24 K C 0.952 177.575 176.600 0.039 0.000 1.033 24 K CA 0.074 56.386 56.287 0.042 0.000 1.161 24 K CB 0.427 32.940 32.500 0.022 0.000 0.873 24 K HN 0.415 nan 8.250 nan 0.000 0.491 25 G N 0.861 109.692 108.800 0.052 0.000 2.570 25 G HA2 -0.050 3.863 3.960 -0.078 0.000 0.276 25 G HA3 -0.050 3.863 3.960 -0.078 0.000 0.276 25 G C 0.598 175.525 174.900 0.045 0.000 1.346 25 G CA -0.309 44.819 45.100 0.048 0.000 1.034 25 G HN 0.090 nan 8.290 nan 0.000 0.512 26 E N -0.421 119.808 120.200 0.047 0.000 2.250 26 E HA -0.035 4.268 4.350 -0.078 0.000 0.192 26 E C 1.414 178.056 176.600 0.071 0.000 0.986 26 E CA 0.504 56.934 56.400 0.049 0.000 0.849 26 E CB 0.208 29.935 29.700 0.044 0.000 0.797 26 E HN 0.637 nan 8.360 nan 0.000 0.482 27 R N 0.992 121.545 120.500 0.089 0.000 2.886 27 R HA 0.296 4.589 4.340 -0.078 0.000 0.306 27 R C -0.006 176.390 176.300 0.159 0.000 1.300 27 R CA -0.379 55.801 56.100 0.133 0.000 1.441 27 R CB 0.450 30.832 30.300 0.136 0.000 1.328 27 R HN -0.212 nan 8.270 nan 0.000 0.629 28 Q N 0.839 120.719 119.800 0.133 0.000 2.260 28 Q HA 0.400 4.693 4.340 -0.078 0.000 0.242 28 Q C -0.408 175.683 176.000 0.153 0.000 0.932 28 Q CA -0.195 55.687 55.803 0.131 0.000 0.891 28 Q CB 2.136 30.925 28.738 0.086 0.000 1.222 28 Q HN 0.353 nan 8.270 nan 0.000 0.453 29 S N 1.776 117.561 115.700 0.141 0.000 2.638 29 S HA 0.680 5.104 4.470 -0.078 0.000 0.302 29 S C -2.371 172.202 174.600 -0.045 0.000 1.096 29 S CA -1.121 57.105 58.200 0.043 0.000 0.953 29 S CB 2.135 65.366 63.200 0.051 0.000 1.107 29 S HN 0.453 nan 8.310 nan 0.000 0.503 30 P HA 0.559 nan 4.420 nan 0.000 0.284 30 P C -1.005 176.100 177.300 -0.324 0.000 1.292 30 P CA -0.483 62.271 63.100 -0.576 0.000 0.800 30 P CB 0.777 31.921 31.700 -0.927 0.000 1.188 31 V N -3.946 115.765 119.914 -0.337 0.000 3.141 31 V HA 0.607 4.680 4.120 -0.078 0.000 0.312 31 V C -0.958 175.041 176.094 -0.158 0.000 1.157 31 V CA -1.056 61.101 62.300 -0.238 0.000 1.041 31 V CB 1.526 33.113 31.823 -0.394 0.000 1.071 31 V HN 0.449 nan 8.190 nan 0.000 0.441 32 D N 0.718 121.027 120.400 -0.152 0.000 2.225 32 D HA 0.455 5.048 4.640 -0.078 0.000 0.248 32 D C -0.391 175.793 176.300 -0.193 0.000 1.096 32 D CA -0.287 53.637 54.000 -0.127 0.000 0.863 32 D CB 1.058 41.795 40.800 -0.106 0.000 1.156 32 D HN 0.664 nan 8.370 nan 0.000 0.450 33 I N 3.623 124.050 120.570 -0.239 0.000 2.291 33 I HA 0.102 4.225 4.170 -0.078 0.000 0.292 33 I C 0.270 176.178 176.117 -0.349 0.000 1.064 33 I CA -0.403 60.656 61.300 -0.402 0.000 1.269 33 I CB 0.775 38.341 38.000 -0.723 0.000 1.418 33 I HN 0.373 nan 8.210 nan 0.000 0.485 34 D N 5.992 126.247 120.400 -0.242 0.000 2.393 34 D HA 0.011 4.605 4.640 -0.078 0.000 0.232 34 D C 1.494 177.702 176.300 -0.152 0.000 1.192 34 D CA -0.085 53.830 54.000 -0.142 0.000 0.882 34 D CB 1.193 41.956 40.800 -0.062 0.000 1.038 34 D HN 0.675 nan 8.370 nan 0.000 0.499 35 T N 1.518 115.959 114.554 -0.188 0.000 2.778 35 T HA -0.241 4.062 4.350 -0.078 0.000 0.269 35 T C 1.509 176.120 174.700 -0.147 0.000 1.050 35 T CA 1.130 63.153 62.100 -0.127 0.000 1.137 35 T CB -0.290 68.509 68.868 -0.114 0.000 0.860 35 T HN 0.508 nan 8.240 nan 0.000 0.468 36 H N 0.757 119.847 119.070 0.034 0.000 2.502 36 H HA 0.121 4.630 4.556 -0.077 0.000 0.283 36 H C 1.951 177.287 175.328 0.014 0.000 1.015 36 H CA 1.521 57.585 56.048 0.027 0.000 1.298 36 H CB -0.154 29.617 29.762 0.015 0.000 1.411 36 H HN 0.477 nan 8.280 nan 0.000 0.556 37 T N 0.111 114.717 114.554 0.087 0.000 3.044 37 T HA 0.260 4.563 4.350 -0.078 0.000 0.250 37 T C 1.114 175.829 174.700 0.025 0.000 1.081 37 T CA 0.173 62.299 62.100 0.045 0.000 1.040 37 T CB 0.147 69.026 68.868 0.017 0.000 0.962 37 T HN 0.300 nan 8.240 nan 0.000 0.506 38 A N 2.098 124.929 122.820 0.019 0.000 2.477 38 A HA 0.362 4.636 4.320 -0.078 0.000 0.246 38 A C 0.326 177.939 177.584 0.048 0.000 1.078 38 A CA -0.143 51.917 52.037 0.039 0.000 0.770 38 A CB 0.102 19.156 19.000 0.090 0.000 1.011 38 A HN 0.303 nan 8.150 nan 0.000 0.494 39 K N 2.561 122.987 120.400 0.044 0.000 2.248 39 K HA 0.235 4.508 4.320 -0.078 0.000 0.281 39 K C -1.010 175.594 176.600 0.007 0.000 1.054 39 K CA -0.438 55.869 56.287 0.033 0.000 0.903 39 K CB 0.374 32.886 32.500 0.021 0.000 1.077 39 K HN 0.672 nan 8.250 nan 0.000 0.474 40 Y N 4.149 124.393 120.300 -0.093 0.000 2.569 40 Y HA 0.027 4.531 4.550 -0.078 0.000 0.332 40 Y C -0.586 175.261 175.900 -0.088 0.000 1.120 40 Y CA 0.131 58.143 58.100 -0.147 0.000 1.416 40 Y CB 0.485 38.856 38.460 -0.148 0.000 1.210 40 Y HN 0.541 nan 8.280 nan 0.000 0.528 41 D N 9.396 129.359 120.400 -0.728 0.000 2.461 41 D HA 0.236 4.830 4.640 -0.078 0.000 0.240 41 D C -2.035 173.813 176.300 -0.753 0.000 1.094 41 D CA -2.210 51.458 54.000 -0.554 0.000 0.868 41 D CB 1.804 42.453 40.800 -0.252 0.000 1.062 41 D HN 0.392 nan 8.370 nan 0.000 0.530 42 P HA -0.080 nan 4.420 nan 0.000 0.233 42 P C 0.931 178.120 177.300 -0.184 0.000 1.167 42 P CA 0.429 63.276 63.100 -0.422 0.000 0.770 42 P CB 0.262 31.879 31.700 -0.138 0.000 0.837 43 S N -1.120 114.486 115.700 -0.158 0.000 2.603 43 S HA 0.063 4.486 4.470 -0.078 0.000 0.220 43 S C 0.882 175.449 174.600 -0.056 0.000 0.967 43 S CA -0.282 57.872 58.200 -0.077 0.000 0.920 43 S CB -1.056 62.110 63.200 -0.056 0.000 0.773 43 S HN 0.057 nan 8.310 nan 0.000 0.529 44 L N 2.251 123.425 121.223 -0.082 0.000 2.360 44 L HA 0.338 4.631 4.340 -0.078 0.000 0.276 44 L C 0.216 177.101 176.870 0.024 0.000 1.121 44 L CA -0.543 54.292 54.840 -0.008 0.000 0.845 44 L CB 0.642 42.687 42.059 -0.024 0.000 1.143 44 L HN 0.040 nan 8.230 nan 0.000 0.452 45 K N 5.126 125.560 120.400 0.057 0.000 2.138 45 K HA 0.321 4.595 4.320 -0.078 0.000 0.251 45 K C -2.207 174.456 176.600 0.105 0.000 1.015 45 K CA -1.206 55.111 56.287 0.051 0.000 0.917 45 K CB 0.062 32.576 32.500 0.024 0.000 1.021 45 K HN 0.290 nan 8.250 nan 0.000 0.485 46 P HA 0.095 nan 4.420 nan 0.000 0.274 46 P C -0.432 176.899 177.300 0.050 0.000 1.231 46 P CA -0.301 62.859 63.100 0.100 0.000 0.790 46 P CB 0.649 32.375 31.700 0.044 0.000 0.951 47 L N 1.180 122.425 121.223 0.038 0.000 2.439 47 L HA 0.149 4.442 4.340 -0.078 0.000 0.269 47 L C 1.028 177.830 176.870 -0.113 0.000 1.179 47 L CA 0.338 55.110 54.840 -0.113 0.000 0.828 47 L CB 0.611 42.557 42.059 -0.188 0.000 1.106 47 L HN 0.447 nan 8.230 nan 0.000 0.467 48 S N 2.507 118.116 115.700 -0.151 0.000 2.718 48 S HA 0.460 4.883 4.470 -0.078 0.000 0.294 48 S C -0.794 173.684 174.600 -0.203 0.000 1.157 48 S CA -0.669 57.446 58.200 -0.141 0.000 1.121 48 S CB 0.708 63.848 63.200 -0.100 0.000 1.015 48 S HN 0.267 nan 8.310 nan 0.000 0.479 49 V N 4.785 124.543 119.914 -0.261 0.000 2.350 49 V HA 0.480 4.554 4.120 -0.078 0.000 0.276 49 V C 0.001 175.883 176.094 -0.354 0.000 1.028 49 V CA -0.598 61.441 62.300 -0.435 0.000 0.860 49 V CB 1.376 32.827 31.823 -0.620 0.000 0.990 49 V HN 0.843 nan 8.190 nan 0.000 0.453 50 S N 4.998 120.556 115.700 -0.237 0.000 2.426 50 S HA 0.431 4.855 4.470 -0.078 0.000 0.236 50 S C -0.265 174.422 174.600 0.145 0.000 1.368 50 S CA -0.392 57.773 58.200 -0.058 0.000 1.154 50 S CB 0.070 63.261 63.200 -0.015 0.000 1.037 50 S HN 0.654 nan 8.310 nan 0.000 0.481 51 Y N 1.760 122.046 120.300 -0.023 0.000 2.555 51 Y HA 0.116 4.621 4.550 -0.075 0.000 0.259 51 Y C 1.831 177.729 175.900 -0.002 0.000 1.179 51 Y CA -1.464 56.625 58.100 -0.019 0.000 1.230 51 Y CB -0.330 38.112 38.460 -0.030 0.000 1.146 51 Y HN 0.586 nan 8.280 nan 0.000 0.526 52 D N -0.731 119.751 120.400 0.137 0.000 2.264 52 D HA -0.153 4.441 4.640 -0.078 0.000 0.208 52 D C 0.738 177.082 176.300 0.073 0.000 0.966 52 D CA 1.037 55.085 54.000 0.080 0.000 0.864 52 D CB 0.170 40.996 40.800 0.043 0.000 0.933 52 D HN 0.245 nan 8.370 nan 0.000 0.499 53 Q N 0.183 120.033 119.800 0.084 0.000 2.175 53 Q HA 0.366 4.659 4.340 -0.078 0.000 0.225 53 Q C -0.032 176.025 176.000 0.095 0.000 0.837 53 Q CA -0.301 55.545 55.803 0.073 0.000 1.032 53 Q CB 1.174 29.947 28.738 0.057 0.000 1.137 53 Q HN 0.314 nan 8.270 nan 0.000 0.483 54 A N 1.130 124.020 122.820 0.116 0.000 2.520 54 A HA 0.255 4.529 4.320 -0.078 0.000 0.245 54 A C 0.096 177.828 177.584 0.247 0.000 1.072 54 A CA 0.535 52.676 52.037 0.173 0.000 0.761 54 A CB 0.170 19.246 19.000 0.127 0.000 1.004 54 A HN 0.064 nan 8.150 nan 0.000 0.499 55 T N 2.953 117.688 114.554 0.301 0.000 2.893 55 T HA 0.428 4.731 4.350 -0.078 0.000 0.324 55 T C 0.331 175.098 174.700 0.112 0.000 1.082 55 T CA -0.119 62.089 62.100 0.180 0.000 0.983 55 T CB 0.369 69.305 68.868 0.114 0.000 1.005 55 T HN 0.876 nan 8.240 nan 0.000 0.475 56 S N 3.390 119.031 115.700 -0.098 0.000 2.584 56 S HA 0.520 4.944 4.470 -0.078 0.000 0.273 56 S C 0.893 175.345 174.600 -0.248 0.000 1.311 56 S CA -0.857 57.016 58.200 -0.545 0.000 1.034 56 S CB 0.958 63.848 63.200 -0.517 0.000 0.939 56 S HN 0.568 nan 8.310 nan 0.000 0.513 57 L N 0.892 121.971 121.223 -0.240 0.000 2.519 57 L HA 0.410 4.704 4.340 -0.078 0.000 0.194 57 L C 1.010 177.853 176.870 -0.045 0.000 1.072 57 L CA -0.108 54.672 54.840 -0.102 0.000 0.845 57 L CB -0.065 41.951 42.059 -0.073 0.000 1.138 57 L HN 0.863 nan 8.230 nan 0.000 0.487 58 R N -0.402 120.064 120.500 -0.056 0.000 2.741 58 R HA 0.589 4.883 4.340 -0.078 0.000 0.274 58 R C -1.536 174.717 176.300 -0.079 0.000 1.029 58 R CA -0.758 55.341 56.100 -0.003 0.000 0.880 58 R CB 1.977 32.263 30.300 -0.024 0.000 1.264 58 R HN -0.038 nan 8.270 nan 0.000 0.465 59 I N 2.084 122.581 120.570 -0.123 0.000 2.545 59 I HA 0.581 4.704 4.170 -0.078 0.000 0.292 59 I C -1.474 174.560 176.117 -0.139 0.000 1.040 59 I CA -1.309 59.851 61.300 -0.233 0.000 1.068 59 I CB 1.838 39.518 38.000 -0.534 0.000 1.251 59 I HN 0.728 nan 8.210 nan 0.000 0.424 60 L N 5.220 126.397 121.223 -0.077 0.000 2.434 60 L HA 0.657 4.950 4.340 -0.078 0.000 0.260 60 L C -1.555 175.327 176.870 0.021 0.000 0.983 60 L CA -0.793 54.023 54.840 -0.040 0.000 0.820 60 L CB 1.930 43.967 42.059 -0.037 0.000 1.361 60 L HN 0.527 nan 8.230 nan 0.000 0.410 61 N N 2.078 120.784 118.700 0.010 0.000 2.426 61 N HA 0.196 4.890 4.740 -0.078 0.000 0.257 61 N C -0.376 175.137 175.510 0.006 0.000 1.002 61 N CA -0.356 52.723 53.050 0.048 0.000 0.942 61 N CB 0.999 39.496 38.487 0.017 0.000 1.112 61 N HN 0.893 nan 8.380 nan 0.000 0.499 62 N N 3.098 121.806 118.700 0.013 0.000 2.235 62 N HA 0.154 4.847 4.740 -0.078 0.000 0.209 62 N C 0.990 176.355 175.510 -0.242 0.000 1.122 62 N CA 0.288 53.307 53.050 -0.052 0.000 0.845 62 N CB -0.029 38.478 38.487 0.032 0.000 1.004 62 N HN 0.681 nan 8.380 nan 0.000 0.499 63 G N -0.244 108.448 108.800 -0.180 0.000 2.199 63 G HA2 -0.340 3.573 3.960 -0.078 0.000 0.254 63 G HA3 -0.340 3.573 3.960 -0.078 0.000 0.254 63 G C 0.569 175.315 174.900 -0.256 0.000 0.982 63 G CA 0.720 45.660 45.100 -0.268 0.000 0.632 63 G HN 0.634 nan 8.290 nan 0.000 0.529 64 H N -0.484 118.701 119.070 0.192 0.000 3.091 64 H HA 0.677 5.229 4.556 -0.006 0.000 0.249 64 H C 1.135 176.629 175.328 0.278 0.000 0.985 64 H CA 0.836 57.063 56.048 0.298 0.000 1.177 64 H CB 0.915 30.813 29.762 0.227 0.000 1.456 64 H HN 1.049 nan 8.280 nan 0.000 0.467 65 A N 0.549 123.521 122.820 0.254 0.000 2.457 65 A HA 0.467 4.740 4.320 -0.078 0.000 0.305 65 A C -1.878 175.841 177.584 0.226 0.000 1.110 65 A CA -0.820 51.319 52.037 0.171 0.000 0.616 65 A CB 0.230 19.231 19.000 0.002 0.000 1.371 65 A HN 0.190 nan 8.150 nan 0.000 0.525 66 F N 0.329 120.399 119.950 0.199 0.000 2.482 66 F HA 0.762 5.230 4.527 -0.099 0.000 0.331 66 F C -0.442 175.394 175.800 0.060 0.000 1.115 66 F CA -0.795 57.236 58.000 0.051 0.000 0.955 66 F CB 1.193 40.150 39.000 -0.072 0.000 1.136 66 F HN 0.507 nan 8.300 nan 0.000 0.452 67 N N 2.060 120.805 118.700 0.074 0.000 2.361 67 N HA 0.607 5.300 4.740 -0.078 0.000 0.302 67 N C -1.659 173.768 175.510 -0.138 0.000 1.074 67 N CA -1.058 51.974 53.050 -0.030 0.000 0.850 67 N CB 2.697 41.175 38.487 -0.016 0.000 1.228 67 N HN 0.429 nan 8.380 nan 0.000 0.491 68 V N 2.095 121.783 119.914 -0.376 0.000 2.357 68 V HA 0.203 4.277 4.120 -0.078 0.000 0.284 68 V C -0.217 175.651 176.094 -0.377 0.000 1.018 68 V CA -0.517 61.465 62.300 -0.530 0.000 0.841 68 V CB 1.118 32.307 31.823 -1.057 0.000 0.991 68 V HN 0.659 nan 8.190 nan 0.000 0.437 69 E N 4.053 124.086 120.200 -0.278 0.000 2.242 69 E HA 0.618 4.921 4.350 -0.078 0.000 0.275 69 E C -1.393 175.026 176.600 -0.303 0.000 1.002 69 E CA -0.357 55.956 56.400 -0.144 0.000 0.841 69 E CB 1.746 31.393 29.700 -0.089 0.000 1.109 69 E HN 0.478 nan 8.360 nan 0.000 0.394 70 F N 0.474 120.412 119.950 -0.019 0.000 2.561 70 F HA 0.170 4.651 4.527 -0.077 0.000 0.321 70 F C 0.071 175.891 175.800 0.033 0.000 1.065 70 F CA -1.149 56.860 58.000 0.015 0.000 0.934 70 F CB 1.418 40.420 39.000 0.004 0.000 1.215 70 F HN 0.325 nan 8.300 nan 0.000 0.471 71 D N 1.320 121.843 120.400 0.205 0.000 2.338 71 D HA 0.097 4.690 4.640 -0.078 0.000 0.255 71 D C -0.037 176.374 176.300 0.186 0.000 1.237 71 D CA -0.168 53.924 54.000 0.153 0.000 0.883 71 D CB 0.468 41.332 40.800 0.107 0.000 1.087 71 D HN 0.510 nan 8.370 nan 0.000 0.485 72 D N 1.360 121.887 120.400 0.211 0.000 2.559 72 D HA -0.042 4.551 4.640 -0.078 0.000 0.234 72 D C 0.876 177.332 176.300 0.258 0.000 1.226 72 D CA -0.170 53.976 54.000 0.243 0.000 0.830 72 D CB -0.324 40.727 40.800 0.418 0.000 1.028 72 D HN 0.243 nan 8.370 nan 0.000 0.492 73 S N -0.946 114.865 115.700 0.185 0.000 2.481 73 S HA -0.028 4.396 4.470 -0.078 0.000 0.231 73 S C 0.801 175.474 174.600 0.122 0.000 0.996 73 S CA 0.272 58.570 58.200 0.163 0.000 0.942 73 S CB -0.091 63.177 63.200 0.114 0.000 0.768 73 S HN 0.313 nan 8.310 nan 0.000 0.520 74 Q N -0.127 119.726 119.800 0.090 0.000 2.553 74 Q HA 0.353 4.646 4.340 -0.078 0.000 0.293 74 Q C -1.714 174.296 176.000 0.017 0.000 1.038 74 Q CA -0.920 54.912 55.803 0.048 0.000 0.777 74 Q CB 1.161 29.926 28.738 0.045 0.000 1.487 74 Q HN 0.046 nan 8.270 nan 0.000 0.426 75 D N 1.625 122.021 120.400 -0.007 0.000 2.671 75 D HA 0.051 4.645 4.640 -0.078 0.000 0.228 75 D C 0.262 176.566 176.300 0.007 0.000 1.102 75 D CA 0.480 54.465 54.000 -0.025 0.000 1.044 75 D CB 0.361 41.137 40.800 -0.040 0.000 1.113 75 D HN 0.308 nan 8.370 nan 0.000 0.480 76 K N 0.268 120.683 120.400 0.026 0.000 2.029 76 K HA 0.123 4.396 4.320 -0.078 0.000 0.205 76 K C 0.874 177.513 176.600 0.065 0.000 1.042 76 K CA 0.506 56.823 56.287 0.049 0.000 0.949 76 K CB 0.383 32.925 32.500 0.070 0.000 0.740 76 K HN 0.095 nan 8.250 nan 0.000 0.442 77 A N 1.927 124.781 122.820 0.056 0.000 2.291 77 A HA 0.501 4.775 4.320 -0.078 0.000 0.311 77 A C -0.429 177.250 177.584 0.159 0.000 1.224 77 A CA -0.663 51.444 52.037 0.117 0.000 0.821 77 A CB 0.621 19.556 19.000 -0.109 0.000 1.172 77 A HN 0.081 nan 8.150 nan 0.000 0.494 78 V N 0.446 120.487 119.914 0.211 0.000 3.102 78 V HA 0.904 4.978 4.120 -0.078 0.000 0.312 78 V C -1.043 175.110 176.094 0.098 0.000 1.135 78 V CA -1.039 61.354 62.300 0.154 0.000 1.022 78 V CB 1.723 33.566 31.823 0.032 0.000 1.056 78 V HN 0.896 nan 8.190 nan 0.000 0.436 79 L N 1.937 123.166 121.223 0.010 0.000 2.385 79 L HA 0.862 5.155 4.340 -0.078 0.000 0.273 79 L C -0.362 176.435 176.870 -0.122 0.000 0.990 79 L CA 0.055 54.778 54.840 -0.194 0.000 0.821 79 L CB 1.614 43.336 42.059 -0.562 0.000 1.279 79 L HN 0.996 nan 8.230 nan 0.000 0.412 80 K N 2.575 122.890 120.400 -0.142 0.000 2.367 80 K HA 0.884 5.157 4.320 -0.078 0.000 0.272 80 K C -0.392 176.134 176.600 -0.124 0.000 1.046 80 K CA -0.704 55.533 56.287 -0.084 0.000 0.895 80 K CB 1.400 33.869 32.500 -0.052 0.000 1.512 80 K HN 0.898 nan 8.250 nan 0.000 0.433 81 G N -0.189 108.561 108.800 -0.083 0.000 2.642 81 G HA2 0.132 4.045 3.960 -0.078 0.000 0.231 81 G HA3 0.132 4.045 3.960 -0.078 0.000 0.231 81 G C 0.489 175.324 174.900 -0.109 0.000 1.338 81 G CA 0.018 45.071 45.100 -0.077 0.000 0.883 81 G HN 1.392 nan 8.290 nan 0.000 0.570 82 G N -0.887 107.874 108.800 -0.066 0.000 2.596 82 G HA2 -0.036 3.878 3.960 -0.078 0.000 0.295 82 G HA3 -0.036 3.878 3.960 -0.078 0.000 0.295 82 G C -0.422 174.472 174.900 -0.010 0.000 1.240 82 G CA 1.567 46.632 45.100 -0.057 0.000 0.985 82 G HN 1.604 nan 8.290 nan 0.000 0.555 83 P HA 0.273 nan 4.420 nan 0.000 0.257 83 P C 0.599 177.873 177.300 -0.043 0.000 1.281 83 P CA 0.174 63.268 63.100 -0.010 0.000 0.826 83 P CB -0.034 31.676 31.700 0.017 0.000 1.237 84 L N 0.242 121.414 121.223 -0.086 0.000 2.375 84 L HA 0.416 4.709 4.340 -0.078 0.000 0.271 84 L C 0.208 177.107 176.870 0.049 0.000 1.107 84 L CA -0.415 54.405 54.840 -0.034 0.000 0.806 84 L CB 0.416 42.396 42.059 -0.131 0.000 1.146 84 L HN -0.244 nan 8.230 nan 0.000 0.447 85 D N 1.565 122.039 120.400 0.124 0.000 2.391 85 D HA 0.587 5.180 4.640 -0.078 0.000 0.245 85 D C 0.344 176.687 176.300 0.072 0.000 1.069 85 D CA 0.362 54.404 54.000 0.070 0.000 0.831 85 D CB 1.989 42.815 40.800 0.044 0.000 1.204 85 D HN 0.792 nan 8.370 nan 0.000 0.503 86 G N 1.704 110.507 108.800 0.006 0.000 2.728 86 G HA2 -0.142 3.771 3.960 -0.078 0.000 0.294 86 G HA3 -0.142 3.771 3.960 -0.078 0.000 0.294 86 G C -0.523 174.356 174.900 -0.034 0.000 1.342 86 G CA -0.794 44.265 45.100 -0.070 0.000 0.866 86 G HN 0.473 nan 8.290 nan 0.000 0.534 87 T N 0.679 115.151 114.554 -0.138 0.000 2.824 87 T HA 0.632 4.935 4.350 -0.078 0.000 0.280 87 T C -1.006 173.571 174.700 -0.206 0.000 0.995 87 T CA 0.022 62.067 62.100 -0.093 0.000 1.009 87 T CB 1.256 70.054 68.868 -0.117 0.000 0.955 87 T HN 0.504 nan 8.240 nan 0.000 0.452 88 Y N 1.479 121.683 120.300 -0.160 0.000 2.364 88 Y HA 0.479 4.982 4.550 -0.079 0.000 0.340 88 Y C 0.766 176.579 175.900 -0.144 0.000 0.975 88 Y CA -1.081 56.920 58.100 -0.164 0.000 1.089 88 Y CB 1.339 39.742 38.460 -0.094 0.000 1.192 88 Y HN 0.346 nan 8.280 nan 0.000 0.454 89 R N 2.517 122.856 120.500 -0.268 0.000 2.349 89 R HA 0.401 4.694 4.340 -0.078 0.000 0.299 89 R C -0.995 175.221 176.300 -0.141 0.000 1.027 89 R CA -1.138 54.794 56.100 -0.281 0.000 0.958 89 R CB 1.299 31.215 30.300 -0.640 0.000 1.047 89 R HN 0.547 nan 8.270 nan 0.000 0.468 90 L N 4.059 125.208 121.223 -0.124 0.000 2.410 90 L HA 0.129 4.422 4.340 -0.078 0.000 0.273 90 L C 0.510 177.299 176.870 -0.135 0.000 1.144 90 L CA 0.775 55.363 54.840 -0.420 0.000 0.863 90 L CB 0.593 42.260 42.059 -0.652 0.000 1.140 90 L HN 0.794 nan 8.230 nan 0.000 0.463 91 I N 2.373 122.939 120.570 -0.006 0.000 3.718 91 I HA 0.190 4.314 4.170 -0.078 0.000 0.297 91 I C -0.355 175.868 176.117 0.177 0.000 1.220 91 I CA 0.030 61.436 61.300 0.177 0.000 1.381 91 I CB 0.318 38.484 38.000 0.277 0.000 1.238 91 I HN 0.898 nan 8.210 nan 0.000 0.448 92 Q N 0.501 120.374 119.800 0.122 0.000 2.633 92 Q HA 0.392 4.686 4.340 -0.078 0.000 0.289 92 Q C -1.315 174.798 176.000 0.188 0.000 0.940 92 Q CA -0.793 55.116 55.803 0.177 0.000 0.785 92 Q CB 1.454 30.239 28.738 0.078 0.000 1.467 92 Q HN 0.147 nan 8.270 nan 0.000 0.401 93 F N -0.963 119.088 119.950 0.169 0.000 2.588 93 F HA 0.909 5.393 4.527 -0.071 0.000 0.310 93 F C -1.003 174.784 175.800 -0.022 0.000 1.082 93 F CA -0.601 57.399 58.000 0.001 0.000 0.929 93 F CB 1.905 40.871 39.000 -0.057 0.000 1.254 93 F HN 0.873 nan 8.300 nan 0.000 0.455 94 H N -0.109 119.039 119.070 0.130 0.000 2.966 94 H HA 0.665 5.178 4.556 -0.073 0.000 0.330 94 H C -2.239 172.920 175.328 -0.280 0.000 1.292 94 H CA -1.148 54.841 56.048 -0.097 0.000 1.127 94 H CB 1.870 31.573 29.762 -0.099 0.000 1.863 94 H HN 0.645 nan 8.280 nan 0.000 0.543 95 F N -0.259 119.584 119.950 -0.178 0.000 2.611 95 F HA 0.485 4.961 4.527 -0.084 0.000 0.324 95 F C 0.121 175.874 175.800 -0.079 0.000 1.061 95 F CA -0.654 57.329 58.000 -0.028 0.000 0.954 95 F CB 1.864 40.961 39.000 0.160 0.000 1.301 95 F HN 0.427 nan 8.300 nan 0.000 0.482 96 H N 0.093 119.451 119.070 0.480 0.000 2.679 96 H HA 0.370 4.883 4.556 -0.073 0.000 0.360 96 H C -1.504 174.119 175.328 0.491 0.000 1.105 96 H CA -0.881 55.326 56.048 0.264 0.000 1.196 96 H CB 2.128 32.026 29.762 0.228 0.000 1.636 96 H HN 0.807 nan 8.280 nan 0.000 0.531 97 W N 1.532 123.089 121.300 0.429 0.000 3.042 97 W HA 0.687 5.288 4.660 -0.097 0.000 0.342 97 W C -0.857 175.897 176.519 0.392 0.000 1.240 97 W CA -1.330 56.239 57.345 0.374 0.000 1.166 97 W CB 0.529 30.238 29.460 0.415 0.000 1.469 97 W HN 0.699 nan 8.180 nan 0.000 0.579 98 G N -0.243 108.875 108.800 0.529 0.000 2.667 98 G HA2 0.435 4.348 3.960 -0.078 0.000 0.310 98 G HA3 0.435 4.348 3.960 -0.078 0.000 0.310 98 G C 0.213 175.360 174.900 0.411 0.000 1.259 98 G CA -0.443 44.925 45.100 0.447 0.000 1.019 98 G HN 0.930 nan 8.290 nan 0.000 0.496 99 S N -1.397 114.499 115.700 0.327 0.000 2.496 99 S HA 0.260 4.683 4.470 -0.078 0.000 0.224 99 S C 0.667 175.378 174.600 0.184 0.000 0.996 99 S CA 0.176 58.523 58.200 0.245 0.000 0.927 99 S CB -0.299 63.025 63.200 0.207 0.000 0.774 99 S HN 0.312 nan 8.310 nan 0.000 0.524 100 L N 0.669 121.996 121.223 0.173 0.000 2.376 100 L HA 0.486 4.779 4.340 -0.078 0.000 0.258 100 L C -0.026 176.902 176.870 0.098 0.000 1.013 100 L CA -0.909 53.999 54.840 0.114 0.000 0.822 100 L CB 1.503 43.619 42.059 0.094 0.000 1.388 100 L HN -0.198 nan 8.230 nan 0.000 0.413 101 D N 1.260 121.697 120.400 0.063 0.000 2.263 101 D HA -0.093 4.500 4.640 -0.078 0.000 0.208 101 D C 1.653 177.966 176.300 0.022 0.000 0.971 101 D CA 1.326 55.354 54.000 0.046 0.000 0.867 101 D CB 0.085 40.900 40.800 0.025 0.000 0.929 101 D HN 0.816 nan 8.370 nan 0.000 0.492 102 G N 0.029 108.833 108.800 0.006 0.000 3.124 102 G HA2 0.038 3.952 3.960 -0.078 0.000 0.212 102 G HA3 0.038 3.952 3.960 -0.078 0.000 0.212 102 G C 0.357 175.211 174.900 -0.077 0.000 1.181 102 G CA -0.083 44.993 45.100 -0.040 0.000 0.803 102 G HN 0.353 nan 8.290 nan 0.000 0.529 103 Q N -3.461 116.300 119.800 -0.066 0.000 2.575 103 Q HA 0.609 4.902 4.340 -0.078 0.000 0.290 103 Q C 0.063 175.940 176.000 -0.205 0.000 0.963 103 Q CA -0.566 55.104 55.803 -0.221 0.000 0.783 103 Q CB 1.434 30.068 28.738 -0.173 0.000 1.467 103 Q HN 0.351 nan 8.270 nan 0.000 0.402 104 G N 0.508 108.961 108.800 -0.578 0.000 3.382 104 G HA2 -0.142 3.771 3.960 -0.078 0.000 0.214 104 G HA3 -0.142 3.771 3.960 -0.078 0.000 0.214 104 G C 0.067 174.853 174.900 -0.190 0.000 1.025 104 G CA 0.103 45.034 45.100 -0.282 0.000 0.869 104 G HN 1.114 nan 8.290 nan 0.000 0.458 105 S N 0.467 116.097 115.700 -0.116 0.000 2.614 105 S HA 0.612 5.035 4.470 -0.078 0.000 0.265 105 S C 0.817 175.427 174.600 0.017 0.000 1.303 105 S CA 0.535 58.818 58.200 0.139 0.000 1.000 105 S CB 2.081 65.528 63.200 0.411 0.000 0.935 105 S HN 0.352 nan 8.310 nan 0.000 0.551 106 E N 0.511 120.805 120.200 0.157 0.000 2.079 106 E HA 0.043 4.346 4.350 -0.078 0.000 0.191 106 E C -0.102 176.476 176.600 -0.036 0.000 0.961 106 E CA 0.494 56.930 56.400 0.059 0.000 0.823 106 E CB -0.169 29.510 29.700 -0.035 0.000 0.789 106 E HN 0.761 nan 8.360 nan 0.000 0.459 107 H N 0.619 119.792 119.070 0.172 0.000 2.551 107 H HA 0.170 4.680 4.556 -0.078 0.000 0.358 107 H C 0.004 175.481 175.328 0.249 0.000 1.151 107 H CA 0.365 56.514 56.048 0.170 0.000 1.374 107 H CB 1.052 30.944 29.762 0.218 0.000 1.473 107 H HN 0.011 nan 8.280 nan 0.000 0.574 108 T N -1.027 113.634 114.554 0.179 0.000 2.906 108 T HA 0.585 4.888 4.350 -0.078 0.000 0.295 108 T C -0.888 173.773 174.700 -0.065 0.000 1.061 108 T CA -1.029 61.077 62.100 0.010 0.000 1.000 108 T CB 1.217 70.049 68.868 -0.060 0.000 1.103 108 T HN 0.270 nan 8.240 nan 0.000 0.486 109 V N 2.457 122.284 119.914 -0.145 0.000 2.350 109 V HA 0.356 4.430 4.120 -0.078 0.000 0.285 109 V C -0.349 175.663 176.094 -0.138 0.000 1.014 109 V CA -0.595 61.598 62.300 -0.178 0.000 0.831 109 V CB 0.656 32.416 31.823 -0.106 0.000 1.000 109 V HN 1.118 nan 8.190 nan 0.000 0.433 110 D N 4.681 125.000 120.400 -0.136 0.000 2.708 110 D HA -0.175 4.418 4.640 -0.078 0.000 0.236 110 D C 1.030 177.284 176.300 -0.077 0.000 1.146 110 D CA 0.894 54.847 54.000 -0.079 0.000 0.662 110 D CB -0.444 40.333 40.800 -0.039 0.000 1.059 110 D HN 0.813 nan 8.370 nan 0.000 0.428 111 K N -2.562 117.783 120.400 -0.092 0.000 3.547 111 K HA -0.256 4.017 4.320 -0.078 0.000 0.309 111 K C 0.508 177.036 176.600 -0.121 0.000 1.324 111 K CA 1.334 57.568 56.287 -0.089 0.000 0.988 111 K CB -1.432 31.029 32.500 -0.065 0.000 1.261 111 K HN 0.599 nan 8.250 nan 0.000 0.444 112 K N 2.399 122.704 120.400 -0.159 0.000 2.312 112 K HA 0.153 4.426 4.320 -0.078 0.000 0.287 112 K C -0.427 175.990 176.600 -0.306 0.000 1.062 112 K CA -0.080 56.059 56.287 -0.246 0.000 0.934 112 K CB 0.549 32.867 32.500 -0.304 0.000 1.027 112 K HN -0.034 nan 8.250 nan 0.000 0.478 113 K N 3.540 123.765 120.400 -0.293 0.000 2.172 113 K HA 0.169 4.443 4.320 -0.078 0.000 0.276 113 K C -0.792 175.617 176.600 -0.319 0.000 1.013 113 K CA -0.545 55.586 56.287 -0.260 0.000 0.913 113 K CB 0.824 33.162 32.500 -0.270 0.000 1.055 113 K HN 0.411 nan 8.250 nan 0.000 0.461 114 Y N -0.147 120.064 120.300 -0.149 0.000 2.480 114 Y HA 0.193 4.696 4.550 -0.079 0.000 0.323 114 Y C 1.394 177.293 175.900 -0.002 0.000 1.267 114 Y CA -0.173 57.893 58.100 -0.057 0.000 1.336 114 Y CB 1.041 39.511 38.460 0.017 0.000 1.361 114 Y HN 0.719 nan 8.280 nan 0.000 0.518 115 A N 0.579 123.543 122.820 0.240 0.000 2.014 115 A HA 0.393 4.667 4.320 -0.078 0.000 0.218 115 A C 0.717 178.457 177.584 0.261 0.000 1.163 115 A CA 1.551 53.696 52.037 0.180 0.000 0.652 115 A CB -0.534 18.552 19.000 0.143 0.000 0.808 115 A HN 0.745 nan 8.150 nan 0.000 0.449 116 A N -1.729 121.296 122.820 0.342 0.000 2.540 116 A HA 0.653 4.927 4.320 -0.078 0.000 0.291 116 A C -1.086 176.763 177.584 0.441 0.000 1.083 116 A CA -0.202 52.102 52.037 0.445 0.000 0.650 116 A CB 0.627 19.959 19.000 0.552 0.000 1.292 116 A HN 0.220 nan 8.150 nan 0.000 0.435 117 E N -0.127 120.337 120.200 0.440 0.000 2.290 117 E HA 0.522 4.825 4.350 -0.078 0.000 0.274 117 E C -2.056 174.596 176.600 0.087 0.000 0.889 117 E CA -0.663 55.889 56.400 0.253 0.000 0.760 117 E CB 1.844 31.671 29.700 0.212 0.000 1.206 117 E HN 0.773 nan 8.360 nan 0.000 0.419 118 L N 4.469 125.652 121.223 -0.068 0.000 2.289 118 L HA 0.430 4.724 4.340 -0.078 0.000 0.285 118 L C -1.489 175.263 176.870 -0.195 0.000 1.049 118 L CA -0.105 54.497 54.840 -0.396 0.000 0.804 118 L CB 0.983 42.792 42.059 -0.416 0.000 1.195 118 L HN 0.629 nan 8.230 nan 0.000 0.428 119 H N 5.574 124.451 119.070 -0.321 0.000 2.646 119 H HA 0.475 4.984 4.556 -0.079 0.000 0.328 119 H C -1.053 174.143 175.328 -0.220 0.000 0.998 119 H CA -0.829 55.092 56.048 -0.211 0.000 1.225 119 H CB 1.432 31.028 29.762 -0.276 0.000 1.457 119 H HN 0.496 nan 8.280 nan 0.000 0.505 120 L N 4.658 125.917 121.223 0.060 0.000 2.262 120 L HA 0.276 4.569 4.340 -0.078 0.000 0.288 120 L C -0.437 176.467 176.870 0.057 0.000 1.035 120 L CA -0.752 54.129 54.840 0.068 0.000 0.820 120 L CB 1.170 43.312 42.059 0.139 0.000 1.204 120 L HN 0.363 nan 8.230 nan 0.000 0.424 121 V N 2.728 122.640 119.914 -0.004 0.000 2.432 121 V HA 0.339 4.412 4.120 -0.078 0.000 0.275 121 V C -0.430 175.617 176.094 -0.079 0.000 1.043 121 V CA -0.561 61.776 62.300 0.060 0.000 0.925 121 V CB 0.809 32.746 31.823 0.190 0.000 0.985 121 V HN 0.619 nan 8.190 nan 0.000 0.466 122 H N 3.305 122.471 119.070 0.160 0.000 2.768 122 H HA 0.658 5.169 4.556 -0.075 0.000 0.371 122 H C -0.795 174.779 175.328 0.409 0.000 1.151 122 H CA -0.654 55.519 56.048 0.208 0.000 1.165 122 H CB 1.684 31.508 29.762 0.102 0.000 1.722 122 H HN 0.790 nan 8.280 nan 0.000 0.543 123 W N 1.161 122.713 121.300 0.421 0.000 2.761 123 W HA 0.431 5.044 4.660 -0.078 0.000 0.340 123 W C -0.741 175.851 176.519 0.121 0.000 1.072 123 W CA -0.919 56.617 57.345 0.319 0.000 1.215 123 W CB 0.966 30.586 29.460 0.267 0.000 1.420 123 W HN 0.451 nan 8.180 nan 0.000 0.519 124 N N 3.163 121.893 118.700 0.050 0.000 2.438 124 N HA -0.009 4.684 4.740 -0.078 0.000 0.267 124 N C 0.693 176.075 175.510 -0.213 0.000 1.222 124 N CA 0.619 53.302 53.050 -0.611 0.000 0.930 124 N CB 0.908 39.071 38.487 -0.539 0.000 1.083 124 N HN 0.534 nan 8.380 nan 0.000 0.476 128 Y N 0.995 121.351 120.300 0.092 0.000 2.466 128 Y HA 0.320 4.823 4.550 -0.078 0.000 0.272 128 Y C 1.726 177.699 175.900 0.121 0.000 1.169 128 Y CA 0.824 58.980 58.100 0.094 0.000 1.285 128 Y CB 0.820 39.315 38.460 0.058 0.000 1.078 128 Y HN 0.445 nan 8.280 nan 0.000 0.523 129 G N 0.644 109.637 108.800 0.323 0.000 2.708 129 G HA2 -0.362 3.551 3.960 -0.078 0.000 0.229 129 G HA3 -0.362 3.551 3.960 -0.078 0.000 0.229 129 G C -0.041 174.970 174.900 0.185 0.000 1.236 129 G CA 0.767 46.021 45.100 0.256 0.000 0.749 129 G HN 0.526 nan 8.290 nan 0.000 0.515 130 D N -2.083 118.241 120.400 -0.127 0.000 2.615 130 D HA 0.569 5.162 4.640 -0.078 0.000 0.267 130 D C 0.544 176.303 176.300 -0.901 0.000 1.236 130 D CA -0.298 53.307 54.000 -0.658 0.000 0.839 130 D CB 0.026 40.662 40.800 -0.274 0.000 1.380 130 D HN 0.234 nan 8.370 nan 0.000 0.433 131 F N 1.011 120.179 119.950 -1.303 0.000 2.095 131 F HA 0.048 4.531 4.527 -0.073 0.000 0.298 131 F C 2.225 177.787 175.800 -0.396 0.000 1.104 131 F CA 2.513 59.961 58.000 -0.920 0.000 1.232 131 F CB -0.437 38.120 39.000 -0.739 0.000 0.987 131 F HN 0.540 nan 8.300 nan 0.000 0.475 132 G N 0.277 108.968 108.800 -0.182 0.000 2.442 132 G HA2 -0.252 3.661 3.960 -0.078 0.000 0.219 132 G HA3 -0.252 3.661 3.960 -0.078 0.000 0.219 132 G C 1.762 176.535 174.900 -0.213 0.000 1.141 132 G CA 0.811 45.821 45.100 -0.150 0.000 0.763 132 G HN 0.194 nan 8.290 nan 0.000 0.554 133 K N 0.768 121.047 120.400 -0.202 0.000 2.116 133 K HA 0.198 4.472 4.320 -0.078 0.000 0.203 133 K C 2.887 179.318 176.600 -0.282 0.000 1.052 133 K CA 0.970 57.154 56.287 -0.172 0.000 0.952 133 K CB -0.796 31.667 32.500 -0.062 0.000 0.729 133 K HN 0.236 nan 8.250 nan 0.000 0.446 134 A N 1.582 124.241 122.820 -0.269 0.000 1.940 134 A HA -0.144 4.130 4.320 -0.078 0.000 0.219 134 A C 2.169 179.520 177.584 -0.388 0.000 1.176 134 A CA 2.015 53.883 52.037 -0.281 0.000 0.631 134 A CB -0.851 18.134 19.000 -0.025 0.000 0.814 134 A HN 0.169 nan 8.150 nan 0.000 0.446 135 V N -2.845 116.797 119.914 -0.455 0.000 3.444 135 V HA -0.067 4.007 4.120 -0.078 0.000 0.271 135 V C 1.207 177.149 176.094 -0.253 0.000 1.188 135 V CA 1.668 63.747 62.300 -0.369 0.000 1.168 135 V CB -0.980 30.605 31.823 -0.397 0.000 0.810 135 V HN 0.624 nan 8.190 nan 0.000 0.500 136 Q N -0.008 119.628 119.800 -0.274 0.000 2.204 136 Q HA 0.371 4.664 4.340 -0.078 0.000 0.209 136 Q C 0.024 175.874 176.000 -0.249 0.000 0.861 136 Q CA -0.062 55.612 55.803 -0.215 0.000 0.971 136 Q CB 0.632 29.260 28.738 -0.184 0.000 1.095 136 Q HN 0.659 nan 8.270 nan 0.000 0.486 137 Q N -0.002 119.613 119.800 -0.308 0.000 2.372 137 Q HA 0.226 4.519 4.340 -0.078 0.000 0.273 137 Q C -2.003 173.909 176.000 -0.148 0.000 1.078 137 Q CA -2.112 53.510 55.803 -0.302 0.000 0.806 137 Q CB 1.971 30.307 28.738 -0.669 0.000 1.332 137 Q HN -0.157 nan 8.270 nan 0.000 0.435 138 P HA -0.096 nan 4.420 nan 0.000 0.222 138 P C -0.316 177.002 177.300 0.030 0.000 1.147 138 P CA 1.164 64.258 63.100 -0.010 0.000 0.790 138 P CB 0.424 32.130 31.700 0.010 0.000 0.780 139 D N -1.517 118.929 120.400 0.076 0.000 2.696 139 D HA 0.162 4.755 4.640 -0.078 0.000 0.269 139 D C 1.505 177.980 176.300 0.291 0.000 1.319 139 D CA -0.576 53.528 54.000 0.172 0.000 0.826 139 D CB -0.879 40.043 40.800 0.204 0.000 1.086 139 D HN 0.003 nan 8.370 nan 0.000 0.481 140 G N 0.145 109.032 108.800 0.145 0.000 2.464 140 G HA2 0.137 4.050 3.960 -0.078 0.000 0.217 140 G HA3 0.137 4.050 3.960 -0.078 0.000 0.217 140 G C 0.608 175.685 174.900 0.296 0.000 1.138 140 G CA 0.313 45.512 45.100 0.165 0.000 0.793 140 G HN 0.299 nan 8.290 nan 0.000 0.539 141 L N -0.502 120.856 121.223 0.225 0.000 2.333 141 L HA 0.759 5.053 4.340 -0.078 0.000 0.263 141 L C -0.727 176.151 176.870 0.013 0.000 1.014 141 L CA -1.177 53.792 54.840 0.214 0.000 0.820 141 L CB 2.479 44.562 42.059 0.040 0.000 1.352 141 L HN 0.016 nan 8.230 nan 0.000 0.421 142 A N 1.670 124.427 122.820 -0.105 0.000 2.375 142 A HA 0.728 5.001 4.320 -0.078 0.000 0.295 142 A C -1.226 176.187 177.584 -0.285 0.000 1.066 142 A CA -0.415 51.366 52.037 -0.427 0.000 0.722 142 A CB 1.567 20.046 19.000 -0.868 0.000 1.206 142 A HN 0.319 nan 8.150 nan 0.000 0.435 143 V N 3.161 122.766 119.914 -0.516 0.000 2.417 143 V HA 0.410 4.483 4.120 -0.078 0.000 0.291 143 V C -0.514 175.403 176.094 -0.296 0.000 1.024 143 V CA -0.570 61.449 62.300 -0.469 0.000 0.861 143 V CB 1.443 32.630 31.823 -1.061 0.000 0.985 143 V HN 0.802 nan 8.190 nan 0.000 0.436 144 L N 4.937 126.126 121.223 -0.057 0.000 2.260 144 L HA 0.754 5.047 4.340 -0.078 0.000 0.289 144 L C 0.623 177.553 176.870 0.101 0.000 1.057 144 L CA 0.431 55.267 54.840 -0.006 0.000 0.811 144 L CB 0.767 42.839 42.059 0.021 0.000 1.184 144 L HN 0.739 nan 8.230 nan 0.000 0.429 145 G N 6.308 115.202 108.800 0.157 0.000 2.343 145 G HA2 0.642 4.555 3.960 -0.078 0.000 0.319 145 G HA3 0.642 4.555 3.960 -0.078 0.000 0.319 145 G C -0.900 173.947 174.900 -0.087 0.000 1.126 145 G CA -0.408 44.804 45.100 0.188 0.000 0.889 145 G HN 0.571 nan 8.290 nan 0.000 0.457 146 I N 1.388 121.873 120.570 -0.140 0.000 2.533 146 I HA 0.337 4.460 4.170 -0.078 0.000 0.290 146 I C -0.874 175.121 176.117 -0.203 0.000 1.056 146 I CA -0.673 60.518 61.300 -0.181 0.000 1.057 146 I CB 2.201 40.165 38.000 -0.060 0.000 1.240 146 I HN 0.254 nan 8.210 nan 0.000 0.423 147 F N 5.716 125.631 119.950 -0.058 0.000 2.375 147 F HA 0.458 4.938 4.527 -0.078 0.000 0.333 147 F C -0.120 175.621 175.800 -0.098 0.000 1.104 147 F CA -0.521 57.369 58.000 -0.183 0.000 1.149 147 F CB 0.770 39.312 39.000 -0.763 0.000 1.190 147 F HN 0.138 nan 8.300 nan 0.000 0.533 148 L N 3.220 124.592 121.223 0.250 0.000 2.333 148 L HA 0.428 4.721 4.340 -0.078 0.000 0.280 148 L C -0.368 176.667 176.870 0.275 0.000 1.004 148 L CA -0.704 54.276 54.840 0.232 0.000 0.820 148 L CB 1.660 43.880 42.059 0.268 0.000 1.247 148 L HN 0.577 nan 8.230 nan 0.000 0.416 149 K N 2.325 122.868 120.400 0.239 0.000 2.259 149 K HA 0.756 5.030 4.320 -0.078 0.000 0.249 149 K C -1.041 175.636 176.600 0.129 0.000 0.942 149 K CA -0.864 55.575 56.287 0.254 0.000 0.816 149 K CB 2.050 34.726 32.500 0.293 0.000 1.155 149 K HN 0.179 nan 8.250 nan 0.000 0.428 150 V N 2.151 122.117 119.914 0.087 0.000 2.555 150 V HA 0.421 4.494 4.120 -0.078 0.000 0.286 150 V C 0.701 176.816 176.094 0.034 0.000 1.044 150 V CA 1.052 63.374 62.300 0.037 0.000 1.026 150 V CB 0.571 32.404 31.823 0.015 0.000 0.981 150 V HN 1.132 nan 8.190 nan 0.000 0.480 151 G N 3.773 112.585 108.800 0.021 0.000 3.019 151 G HA2 0.174 4.087 3.960 -0.078 0.000 0.125 151 G HA3 0.174 4.087 3.960 -0.078 0.000 0.125 151 G C -0.326 174.581 174.900 0.011 0.000 1.193 151 G CA 0.006 45.118 45.100 0.020 0.000 1.432 151 G HN 0.580 nan 8.290 nan 0.000 0.687 152 S N 0.766 116.476 115.700 0.017 0.000 2.616 152 S HA 0.684 5.108 4.470 -0.078 0.000 0.277 152 S C 0.609 175.216 174.600 0.012 0.000 1.234 152 S CA 0.208 58.415 58.200 0.012 0.000 1.028 152 S CB 1.411 64.621 63.200 0.016 0.000 0.988 152 S HN 1.284 nan 8.310 nan 0.000 0.522 153 A N 1.719 124.543 122.820 0.007 0.000 2.483 153 A HA 0.340 4.613 4.320 -0.078 0.000 0.238 153 A C 0.172 177.772 177.584 0.026 0.000 1.070 153 A CA 0.074 52.116 52.037 0.008 0.000 0.770 153 A CB -0.085 18.919 19.000 0.006 0.000 1.008 153 A HN 0.575 nan 8.150 nan 0.000 0.497 154 K N 2.967 123.390 120.400 0.038 0.000 2.334 154 K HA 0.468 4.741 4.320 -0.078 0.000 0.265 154 K C -2.318 174.330 176.600 0.081 0.000 1.039 154 K CA -2.145 54.181 56.287 0.066 0.000 0.920 154 K CB 1.204 33.760 32.500 0.092 0.000 1.160 154 K HN 0.285 nan 8.250 nan 0.000 0.451 155 P HA -0.141 nan 4.420 nan 0.000 0.216 155 P C 0.955 178.325 177.300 0.117 0.000 1.153 155 P CA 1.310 64.455 63.100 0.076 0.000 0.858 155 P CB 0.244 31.976 31.700 0.054 0.000 0.789 156 G N -0.602 108.274 108.800 0.126 0.000 2.470 156 G HA2 -0.217 3.696 3.960 -0.078 0.000 0.220 156 G HA3 -0.217 3.696 3.960 -0.078 0.000 0.220 156 G C 1.346 176.459 174.900 0.356 0.000 1.121 156 G CA 0.324 45.529 45.100 0.175 0.000 0.766 156 G HN 0.245 nan 8.290 nan 0.000 0.553 157 L N -0.213 121.192 121.223 0.303 0.000 2.375 157 L HA 0.269 4.563 4.340 -0.078 0.000 0.215 157 L C 2.529 179.565 176.870 0.277 0.000 1.108 157 L CA 1.164 56.213 54.840 0.349 0.000 0.830 157 L CB -0.107 42.105 42.059 0.254 0.000 0.959 157 L HN 0.191 nan 8.230 nan 0.000 0.457 158 Q N 0.018 119.943 119.800 0.208 0.000 2.135 158 Q HA -0.215 4.078 4.340 -0.078 0.000 0.204 158 Q C 2.014 178.124 176.000 0.183 0.000 0.981 158 Q CA 1.702 57.594 55.803 0.149 0.000 0.856 158 Q CB -0.060 28.740 28.738 0.104 0.000 0.902 158 Q HN 0.322 nan 8.270 nan 0.000 0.425 159 K N -0.645 119.930 120.400 0.292 0.000 2.103 159 K HA -0.096 4.177 4.320 -0.078 0.000 0.207 159 K C 2.034 178.841 176.600 0.345 0.000 1.048 159 K CA 1.310 57.805 56.287 0.347 0.000 0.930 159 K CB -0.485 32.318 32.500 0.506 0.000 0.716 159 K HN 0.171 nan 8.250 nan 0.000 0.444 160 V N 1.087 121.167 119.914 0.277 0.000 2.307 160 V HA -0.186 3.887 4.120 -0.078 0.000 0.245 160 V C 2.512 178.531 176.094 -0.124 0.000 1.045 160 V CA 1.249 63.541 62.300 -0.014 0.000 1.024 160 V CB -0.369 31.488 31.823 0.057 0.000 0.651 160 V HN -0.024 nan 8.190 nan 0.000 0.449 161 V N 0.393 120.302 119.914 -0.008 0.000 2.332 161 V HA -0.286 3.788 4.120 -0.078 0.000 0.248 161 V C 2.241 178.285 176.094 -0.084 0.000 1.055 161 V CA 2.271 64.539 62.300 -0.054 0.000 1.038 161 V CB -0.696 31.119 31.823 -0.013 0.000 0.651 161 V HN 0.593 nan 8.190 nan 0.000 0.450 162 D N -0.728 119.658 120.400 -0.023 0.000 2.219 162 D HA -0.104 4.490 4.640 -0.078 0.000 0.205 162 D C 1.931 178.202 176.300 -0.048 0.000 0.970 162 D CA 1.100 55.089 54.000 -0.018 0.000 0.851 162 D CB 0.015 40.837 40.800 0.035 0.000 0.943 162 D HN 0.390 nan 8.370 nan 0.000 0.488 163 V N 0.600 120.463 119.914 -0.084 0.000 3.406 163 V HA -0.006 4.067 4.120 -0.078 0.000 0.263 163 V C 2.144 178.101 176.094 -0.229 0.000 1.172 163 V CA 0.322 62.547 62.300 -0.125 0.000 1.140 163 V CB -0.155 31.601 31.823 -0.112 0.000 0.784 163 V HN 0.121 nan 8.190 nan 0.000 0.467 164 L N -0.202 120.835 121.223 -0.311 0.000 2.129 164 L HA -0.221 4.072 4.340 -0.078 0.000 0.212 164 L C 2.301 179.031 176.870 -0.233 0.000 1.087 164 L CA 1.895 56.511 54.840 -0.374 0.000 0.757 164 L CB -0.784 41.017 42.059 -0.429 0.000 0.896 164 L HN 0.345 nan 8.230 nan 0.000 0.434 165 D N -0.275 120.029 120.400 -0.160 0.000 2.149 165 D HA -0.143 4.450 4.640 -0.078 0.000 0.198 165 D C 2.295 178.537 176.300 -0.097 0.000 0.990 165 D CA 1.418 55.352 54.000 -0.109 0.000 0.839 165 D CB 0.048 40.802 40.800 -0.077 0.000 0.948 165 D HN 0.239 nan 8.370 nan 0.000 0.460 166 S N 0.114 115.752 115.700 -0.104 0.000 2.481 166 S HA -0.021 4.402 4.470 -0.078 0.000 0.231 166 S C 1.654 176.197 174.600 -0.094 0.000 0.996 166 S CA 0.224 58.373 58.200 -0.085 0.000 0.942 166 S CB 0.060 63.215 63.200 -0.074 0.000 0.768 166 S HN 0.453 nan 8.310 nan 0.000 0.520 167 I N -1.789 118.704 120.570 -0.129 0.000 3.326 167 I HA 0.449 4.573 4.170 -0.078 0.000 0.336 167 I C 1.022 177.076 176.117 -0.104 0.000 1.543 167 I CA -0.471 60.758 61.300 -0.118 0.000 1.013 167 I CB 0.304 38.212 38.000 -0.153 0.000 1.468 167 I HN -0.124 nan 8.210 nan 0.000 0.515 168 K N 1.874 122.221 120.400 -0.089 0.000 2.044 168 K HA -0.093 4.180 4.320 -0.078 0.000 0.210 168 K C 0.830 177.405 176.600 -0.042 0.000 1.049 168 K CA 2.066 58.312 56.287 -0.070 0.000 0.927 168 K CB 0.014 32.480 32.500 -0.057 0.000 0.713 168 K HN 0.699 nan 8.250 nan 0.000 0.443 169 T N -1.369 113.164 114.554 -0.036 0.000 2.945 169 T HA 0.227 4.531 4.350 -0.078 0.000 0.286 169 T C -0.550 174.135 174.700 -0.026 0.000 1.025 169 T CA -1.083 61.004 62.100 -0.023 0.000 1.039 169 T CB 1.810 70.665 68.868 -0.022 0.000 1.068 169 T HN 0.088 nan 8.240 nan 0.000 0.497 170 K N 0.353 120.738 120.400 -0.024 0.000 2.504 170 K HA 0.233 4.506 4.320 -0.078 0.000 0.278 170 K C 1.414 177.980 176.600 -0.057 0.000 1.025 170 K CA 1.420 57.677 56.287 -0.049 0.000 1.093 170 K CB -0.732 31.724 32.500 -0.074 0.000 0.873 170 K HN 1.133 nan 8.250 nan 0.000 0.483 171 G N 3.153 111.918 108.800 -0.059 0.000 2.217 171 G HA2 -0.207 3.707 3.960 -0.078 0.000 0.246 171 G HA3 -0.207 3.707 3.960 -0.078 0.000 0.246 171 G C -0.240 174.633 174.900 -0.045 0.000 0.990 171 G CA -0.123 44.945 45.100 -0.054 0.000 0.627 171 G HN 0.554 nan 8.290 nan 0.000 0.522 172 K N 1.377 121.751 120.400 -0.044 0.000 2.270 172 K HA 0.588 4.861 4.320 -0.078 0.000 0.276 172 K C 0.378 176.948 176.600 -0.051 0.000 1.023 172 K CA 0.616 56.875 56.287 -0.046 0.000 0.955 172 K CB 1.499 33.969 32.500 -0.051 0.000 0.975 172 K HN 0.808 nan 8.250 nan 0.000 0.471 173 S N -0.343 115.326 115.700 -0.051 0.000 2.564 173 S HA 0.822 5.245 4.470 -0.078 0.000 0.274 173 S C -1.221 173.348 174.600 -0.052 0.000 1.124 173 S CA -1.032 57.134 58.200 -0.056 0.000 0.869 173 S CB 2.131 65.304 63.200 -0.045 0.000 1.105 173 S HN 0.613 nan 8.310 nan 0.000 0.472 174 A N 1.242 124.028 122.820 -0.057 0.000 2.475 174 A HA 0.724 4.998 4.320 -0.078 0.000 0.301 174 A C -1.183 176.408 177.584 0.012 0.000 1.059 174 A CA -0.845 51.175 52.037 -0.028 0.000 0.710 174 A CB 0.907 19.883 19.000 -0.041 0.000 1.288 174 A HN 0.811 nan 8.150 nan 0.000 0.408 175 D N 0.525 120.946 120.400 0.035 0.000 2.455 175 D HA 0.298 4.891 4.640 -0.078 0.000 0.241 175 D C -1.231 175.164 176.300 0.157 0.000 1.138 175 D CA 1.215 55.248 54.000 0.056 0.000 0.877 175 D CB 0.717 41.532 40.800 0.026 0.000 1.187 175 D HN 0.313 nan 8.370 nan 0.000 0.451 176 F N 1.881 121.780 119.950 -0.085 0.000 2.872 176 F HA 0.090 4.577 4.527 -0.067 0.000 0.365 176 F C -0.156 175.598 175.800 -0.075 0.000 1.296 176 F CA -0.588 57.361 58.000 -0.086 0.000 1.199 176 F CB 0.489 39.402 39.000 -0.144 0.000 1.687 176 F HN 0.078 nan 8.300 nan 0.000 0.604 177 T N -1.106 113.330 114.554 -0.196 0.000 2.927 177 T HA 0.360 4.663 4.350 -0.078 0.000 0.281 177 T C 0.459 175.029 174.700 -0.218 0.000 0.998 177 T CA -0.277 61.720 62.100 -0.171 0.000 1.019 177 T CB 1.315 70.131 68.868 -0.086 0.000 1.061 177 T HN 0.492 nan 8.240 nan 0.000 0.518 178 N N -1.550 117.080 118.700 -0.118 0.000 2.741 178 N HA -0.188 4.505 4.740 -0.078 0.000 0.251 178 N C -0.812 174.656 175.510 -0.070 0.000 1.112 178 N CA 0.596 53.600 53.050 -0.077 0.000 0.750 178 N CB -1.806 36.636 38.487 -0.074 0.000 1.119 178 N HN 0.666 nan 8.380 nan 0.000 0.561 179 F N 1.691 121.503 119.950 -0.231 0.000 2.427 179 F HA 0.318 4.804 4.527 -0.069 0.000 0.352 179 F C 0.370 176.242 175.800 0.121 0.000 1.100 179 F CA -0.823 57.107 58.000 -0.117 0.000 1.191 179 F CB 0.704 39.623 39.000 -0.134 0.000 1.128 179 F HN -0.045 nan 8.300 nan 0.000 0.533 180 D N 8.484 128.455 120.400 -0.714 0.000 2.373 180 D HA 0.262 4.856 4.640 -0.078 0.000 0.227 180 D C -1.734 174.221 176.300 -0.575 0.000 1.091 180 D CA -2.485 51.270 54.000 -0.409 0.000 0.840 180 D CB 1.597 42.244 40.800 -0.255 0.000 1.060 180 D HN 0.302 nan 8.370 nan 0.000 0.502 181 P HA -0.070 nan 4.420 nan 0.000 0.230 181 P C 1.009 178.372 177.300 0.106 0.000 1.158 181 P CA 0.386 63.560 63.100 0.123 0.000 0.769 181 P CB 0.460 32.192 31.700 0.054 0.000 0.807 182 R N -0.155 120.403 120.500 0.096 0.000 2.193 182 R HA 0.002 4.296 4.340 -0.078 0.000 0.229 182 R C 2.387 178.703 176.300 0.025 0.000 1.110 182 R CA 1.164 57.321 56.100 0.095 0.000 0.988 182 R CB -0.894 29.442 30.300 0.060 0.000 0.871 182 R HN 0.232 nan 8.270 nan 0.000 0.458 183 G N 0.110 108.893 108.800 -0.028 0.000 2.848 183 G HA2 -0.071 3.842 3.960 -0.078 0.000 0.208 183 G HA3 -0.071 3.842 3.960 -0.078 0.000 0.208 183 G C 1.089 176.030 174.900 0.068 0.000 1.152 183 G CA 0.076 45.176 45.100 -0.001 0.000 0.789 183 G HN 0.178 nan 8.290 nan 0.000 0.531 184 L N -0.188 121.083 121.223 0.080 0.000 2.693 184 L HA 0.389 4.683 4.340 -0.078 0.000 0.235 184 L C 0.503 177.406 176.870 0.054 0.000 1.127 184 L CA -0.182 54.715 54.840 0.095 0.000 0.914 184 L CB 0.174 42.270 42.059 0.061 0.000 1.193 184 L HN 0.055 nan 8.230 nan 0.000 0.502 185 L N 1.647 122.894 121.223 0.039 0.000 2.375 185 L HA 0.326 4.620 4.340 -0.078 0.000 0.271 185 L C -1.784 175.091 176.870 0.009 0.000 1.107 185 L CA -1.757 53.091 54.840 0.013 0.000 0.806 185 L CB 0.440 42.493 42.059 -0.009 0.000 1.146 185 L HN -0.149 nan 8.230 nan 0.000 0.447 186 P HA 0.071 nan 4.420 nan 0.000 0.277 186 P C -0.163 177.126 177.300 -0.019 0.000 1.276 186 P CA -0.468 62.630 63.100 -0.003 0.000 0.788 186 P CB 0.569 32.263 31.700 -0.010 0.000 1.114 187 E N -1.162 119.025 120.200 -0.023 0.000 2.230 187 E HA 0.004 4.307 4.350 -0.078 0.000 0.192 187 E C 0.716 177.290 176.600 -0.045 0.000 0.987 187 E CA 0.140 56.522 56.400 -0.030 0.000 0.841 187 E CB -0.151 29.535 29.700 -0.025 0.000 0.783 187 E HN 0.212 nan 8.360 nan 0.000 0.481 188 S N 0.095 115.759 115.700 -0.059 0.000 2.578 188 S HA 0.331 4.754 4.470 -0.078 0.000 0.283 188 S C 0.351 174.906 174.600 -0.075 0.000 1.195 188 S CA -0.800 57.352 58.200 -0.080 0.000 1.050 188 S CB 0.977 64.103 63.200 -0.123 0.000 1.012 188 S HN 0.316 nan 8.310 nan 0.000 0.511 189 L N 2.640 123.829 121.223 -0.058 0.000 2.818 189 L HA 0.310 4.603 4.340 -0.078 0.000 0.243 189 L C -0.293 176.612 176.870 0.057 0.000 1.185 189 L CA -0.264 54.568 54.840 -0.014 0.000 0.988 189 L CB -0.080 41.973 42.059 -0.010 0.000 1.292 189 L HN 0.537 nan 8.230 nan 0.000 0.519 190 D N 1.236 121.584 120.400 -0.087 0.000 2.443 190 D HA 0.234 4.827 4.640 -0.078 0.000 0.239 190 D C -0.394 175.826 176.300 -0.133 0.000 1.136 190 D CA 0.753 54.634 54.000 -0.198 0.000 0.879 190 D CB 0.621 41.073 40.800 -0.579 0.000 1.195 190 D HN 0.133 nan 8.370 nan 0.000 0.443 191 Y N -1.538 118.721 120.300 -0.069 0.000 2.670 191 Y HA 0.634 5.138 4.550 -0.077 0.000 0.334 191 Y C -1.471 174.476 175.900 0.078 0.000 1.185 191 Y CA -1.463 56.612 58.100 -0.041 0.000 1.053 191 Y CB 1.073 39.542 38.460 0.016 0.000 1.298 191 Y HN 0.235 nan 8.280 nan 0.000 0.459 192 W N 0.693 122.256 121.300 0.438 0.000 2.689 192 W HA 0.644 5.257 4.660 -0.079 0.000 0.340 192 W C -0.799 175.963 176.519 0.404 0.000 1.060 192 W CA -0.747 56.786 57.345 0.313 0.000 1.218 192 W CB 2.367 31.983 29.460 0.261 0.000 1.410 192 W HN 0.712 nan 8.180 nan 0.000 0.528 193 T N 2.410 117.306 114.554 0.571 0.000 2.916 193 T HA 0.665 4.968 4.350 -0.078 0.000 0.305 193 T C -1.761 173.187 174.700 0.412 0.000 1.119 193 T CA -0.222 62.137 62.100 0.432 0.000 1.008 193 T CB 1.396 70.473 68.868 0.348 0.000 1.129 193 T HN 0.319 nan 8.240 nan 0.000 0.480 194 Y N 1.906 122.334 120.300 0.213 0.000 2.604 194 Y HA 0.741 5.244 4.550 -0.078 0.000 0.331 194 Y C -3.294 172.730 175.900 0.207 0.000 1.158 194 Y CA -2.450 55.753 58.100 0.171 0.000 1.056 194 Y CB 0.734 39.275 38.460 0.135 0.000 1.330 194 Y HN 0.392 nan 8.280 nan 0.000 0.457 195 P HA 0.511 nan 4.420 nan 0.000 0.287 195 P C -0.460 176.902 177.300 0.103 0.000 1.281 195 P CA 0.415 63.536 63.100 0.036 0.000 0.781 195 P CB 1.951 33.708 31.700 0.095 0.000 0.903 196 G N 1.812 110.674 108.800 0.104 0.000 3.039 196 G HA2 0.657 4.570 3.960 -0.078 0.000 0.202 196 G HA3 0.657 4.570 3.960 -0.078 0.000 0.202 196 G C -0.911 174.155 174.900 0.277 0.000 1.151 196 G CA -0.300 44.975 45.100 0.291 0.000 0.836 196 G HN 0.659 nan 8.290 nan 0.000 0.598 197 S N -1.560 114.383 115.700 0.406 0.000 2.776 197 S HA 0.701 5.124 4.470 -0.078 0.000 0.292 197 S C -0.685 174.128 174.600 0.355 0.000 1.187 197 S CA -0.776 57.583 58.200 0.266 0.000 0.834 197 S CB 0.870 64.171 63.200 0.170 0.000 1.199 197 S HN 0.627 nan 8.310 nan 0.000 0.514 198 L N 1.571 122.895 121.223 0.168 0.000 2.461 198 L HA 0.277 4.571 4.340 -0.078 0.000 0.272 198 L C 1.729 178.703 176.870 0.173 0.000 1.197 198 L CA 0.094 55.026 54.840 0.153 0.000 0.836 198 L CB 0.646 42.711 42.059 0.010 0.000 1.105 198 L HN 1.091 nan 8.230 nan 0.000 0.477 199 T N -3.397 111.302 114.554 0.241 0.000 3.107 199 T HA 0.070 4.373 4.350 -0.078 0.000 0.249 199 T C 0.540 175.307 174.700 0.111 0.000 1.096 199 T CA 0.151 62.374 62.100 0.205 0.000 1.012 199 T CB -0.299 68.707 68.868 0.230 0.000 0.977 199 T HN 0.736 nan 8.240 nan 0.000 0.527 200 T N -1.194 113.266 114.554 -0.156 0.000 2.916 200 T HA 0.644 4.947 4.350 -0.078 0.000 0.292 200 T C -3.393 170.653 174.700 -1.091 0.000 1.055 200 T CA -2.458 59.185 62.100 -0.761 0.000 1.009 200 T CB 1.784 70.292 68.868 -0.600 0.000 1.118 200 T HN -0.239 nan 8.240 nan 0.000 0.497 201 P HA 0.140 nan 4.420 nan 0.000 0.266 201 P C -1.571 175.052 177.300 -1.129 0.000 1.193 201 P CA -1.077 60.888 63.100 -1.893 0.000 0.770 201 P CB 0.119 30.047 31.700 -2.953 0.000 0.836 202 P HA 0.015 nan 4.420 nan 0.000 0.242 202 P C 0.168 177.213 177.300 -0.425 0.000 1.197 202 P CA 0.415 63.116 63.100 -0.665 0.000 0.765 202 P CB -0.102 31.478 31.700 -0.200 0.000 0.936 203 L N -2.742 118.239 121.223 -0.403 0.000 3.843 203 L HA -0.201 4.093 4.340 -0.078 0.000 0.411 203 L C 0.329 177.158 176.870 -0.068 0.000 1.205 203 L CA 0.035 54.759 54.840 -0.193 0.000 0.945 203 L CB -2.378 39.586 42.059 -0.159 0.000 1.929 203 L HN 0.073 nan 8.230 nan 0.000 0.934 204 L N 0.809 121.989 121.223 -0.072 0.000 2.499 204 L HA 0.030 4.323 4.340 -0.078 0.000 0.273 204 L C 1.241 178.108 176.870 -0.006 0.000 1.195 204 L CA 0.374 55.191 54.840 -0.039 0.000 0.882 204 L CB 0.234 42.254 42.059 -0.065 0.000 1.133 204 L HN 0.170 nan 8.230 nan 0.000 0.483 205 E N 2.715 122.920 120.200 0.008 0.000 2.110 205 E HA 0.100 4.403 4.350 -0.078 0.000 0.300 205 E C -0.105 176.498 176.600 0.005 0.000 1.278 205 E CA -0.262 56.158 56.400 0.033 0.000 1.365 205 E CB 0.108 29.836 29.700 0.047 0.000 1.283 205 E HN 0.631 nan 8.360 nan 0.000 0.490 206 C N 0.962 120.252 119.300 -0.018 0.000 3.243 206 C HA 0.216 4.630 4.460 -0.078 0.000 0.286 206 C C 0.574 175.536 174.990 -0.047 0.000 1.373 206 C CA -0.504 58.487 59.018 -0.046 0.000 1.749 206 C CB -0.325 27.357 27.740 -0.096 0.000 2.313 206 C HN 0.269 nan 8.230 nan 0.000 0.644 207 V N 1.213 121.090 119.914 -0.062 0.000 2.483 207 V HA 0.436 4.510 4.120 -0.078 0.000 0.295 207 V C 0.061 176.033 176.094 -0.204 0.000 1.035 207 V CA 0.143 62.330 62.300 -0.188 0.000 0.896 207 V CB 1.742 33.325 31.823 -0.398 0.000 0.986 207 V HN 0.274 nan 8.190 nan 0.000 0.447 208 T N 4.029 118.417 114.554 -0.277 0.000 2.753 208 T HA 0.333 4.637 4.350 -0.078 0.000 0.297 208 T C -0.644 173.841 174.700 -0.357 0.000 0.981 208 T CA -0.047 61.908 62.100 -0.240 0.000 0.956 208 T CB 0.152 68.890 68.868 -0.217 0.000 0.936 208 T HN 0.578 nan 8.240 nan 0.000 0.463 209 W N 3.819 124.893 121.300 -0.376 0.000 2.316 209 W HA 0.575 5.186 4.660 -0.081 0.000 0.311 209 W C -0.033 176.356 176.519 -0.218 0.000 1.217 209 W CA -0.760 56.369 57.345 -0.359 0.000 1.199 209 W CB 0.639 29.716 29.460 -0.638 0.000 1.202 209 W HN 0.443 nan 8.180 nan 0.000 0.528 210 I N 4.986 125.615 120.570 0.099 0.000 2.466 210 I HA 0.205 4.328 4.170 -0.078 0.000 0.279 210 I C -0.839 175.363 176.117 0.142 0.000 1.033 210 I CA -0.929 60.395 61.300 0.040 0.000 1.123 210 I CB 0.871 38.719 38.000 -0.253 0.000 1.237 210 I HN -0.090 nan 8.210 nan 0.000 0.460 211 V N 6.770 126.842 119.914 0.264 0.000 2.370 211 V HA 0.373 4.447 4.120 -0.078 0.000 0.283 211 V C 0.381 176.653 176.094 0.297 0.000 1.023 211 V CA -0.617 61.808 62.300 0.209 0.000 0.857 211 V CB 1.670 33.601 31.823 0.180 0.000 0.985 211 V HN 0.500 nan 8.190 nan 0.000 0.443 212 L N 4.367 125.663 121.223 0.121 0.000 2.416 212 L HA 0.256 4.550 4.340 -0.078 0.000 0.272 212 L C 1.686 178.612 176.870 0.094 0.000 1.161 212 L CA -0.020 54.864 54.840 0.072 0.000 0.845 212 L CB 0.495 42.556 42.059 0.002 0.000 1.119 212 L HN 0.730 nan 8.230 nan 0.000 0.464 213 K N 2.583 122.866 120.400 -0.195 0.000 2.025 213 K HA -0.106 4.168 4.320 -0.078 0.000 0.207 213 K C 0.730 177.297 176.600 -0.056 0.000 1.049 213 K CA 1.028 57.088 56.287 -0.378 0.000 0.933 213 K CB 0.207 32.118 32.500 -0.982 0.000 0.714 213 K HN 0.634 nan 8.250 nan 0.000 0.438 214 E N 2.374 122.515 120.200 -0.098 0.000 2.223 214 E HA 0.139 4.443 4.350 -0.078 0.000 0.282 214 E C -2.367 174.252 176.600 0.032 0.000 1.046 214 E CA -2.457 53.923 56.400 -0.033 0.000 0.857 214 E CB 0.994 30.649 29.700 -0.074 0.000 1.055 214 E HN 0.163 nan 8.360 nan 0.000 0.409 215 P HA 0.190 nan 4.420 nan 0.000 0.278 215 P C -0.194 177.138 177.300 0.054 0.000 1.258 215 P CA -0.393 62.730 63.100 0.040 0.000 0.811 215 P CB 0.933 32.595 31.700 -0.062 0.000 1.063 216 I N -1.483 119.129 120.570 0.070 0.000 2.566 216 I HA 0.575 4.699 4.170 -0.078 0.000 0.303 216 I C 0.060 176.233 176.117 0.093 0.000 0.983 216 I CA -0.841 60.505 61.300 0.076 0.000 1.235 216 I CB 1.744 39.795 38.000 0.086 0.000 1.386 216 I HN 0.281 nan 8.210 nan 0.000 0.494 217 S N 4.718 120.466 115.700 0.079 0.000 2.509 217 S HA 0.801 5.224 4.470 -0.078 0.000 0.297 217 S C -0.372 174.262 174.600 0.058 0.000 1.118 217 S CA -0.500 57.745 58.200 0.075 0.000 1.074 217 S CB 1.671 64.907 63.200 0.061 0.000 1.038 217 S HN 1.046 nan 8.310 nan 0.000 0.498 218 V N 0.047 119.985 119.914 0.039 0.000 2.962 218 V HA 0.872 4.946 4.120 -0.078 0.000 0.313 218 V C 0.090 176.166 176.094 -0.029 0.000 1.099 218 V CA -0.637 61.662 62.300 -0.002 0.000 0.971 218 V CB 1.253 33.050 31.823 -0.043 0.000 1.028 218 V HN 1.225 nan 8.190 nan 0.000 0.430 219 S N 1.727 117.399 115.700 -0.046 0.000 2.593 219 S HA 0.218 4.641 4.470 -0.078 0.000 0.269 219 S C 1.435 175.986 174.600 -0.081 0.000 1.334 219 S CA 0.517 58.688 58.200 -0.048 0.000 1.015 219 S CB 1.203 64.379 63.200 -0.040 0.000 0.912 219 S HN 1.594 nan 8.310 nan 0.000 0.541 220 S N 1.057 116.721 115.700 -0.060 0.000 2.370 220 S HA -0.173 4.251 4.470 -0.078 0.000 0.226 220 S C 1.549 176.090 174.600 -0.097 0.000 1.033 220 S CA 1.826 59.985 58.200 -0.068 0.000 1.011 220 S CB -0.881 62.296 63.200 -0.039 0.000 0.852 220 S HN 0.815 nan 8.310 nan 0.000 0.457 221 E N 1.147 121.296 120.200 -0.084 0.000 2.153 221 E HA -0.109 4.194 4.350 -0.078 0.000 0.194 221 E C 2.342 178.856 176.600 -0.142 0.000 0.988 221 E CA 1.219 57.565 56.400 -0.091 0.000 0.811 221 E CB -0.274 29.388 29.700 -0.062 0.000 0.746 221 E HN 0.644 nan 8.360 nan 0.000 0.466 222 Q N 0.068 119.764 119.800 -0.174 0.000 2.020 222 Q HA -0.133 4.160 4.340 -0.078 0.000 0.202 222 Q C 2.450 178.138 176.000 -0.521 0.000 0.982 222 Q CA 1.961 57.602 55.803 -0.270 0.000 0.838 222 Q CB -0.250 28.352 28.738 -0.228 0.000 0.899 222 Q HN 0.434 nan 8.270 nan 0.000 0.423 223 V N -1.582 118.013 119.914 -0.532 0.000 2.626 223 V HA -0.175 3.899 4.120 -0.078 0.000 0.252 223 V C 2.059 177.901 176.094 -0.419 0.000 1.067 223 V CA 1.193 63.066 62.300 -0.711 0.000 1.081 223 V CB -0.764 30.814 31.823 -0.408 0.000 0.686 223 V HN 0.269 nan 8.190 nan 0.000 0.468 224 L N -0.107 120.972 121.223 -0.239 0.000 2.042 224 L HA -0.175 4.118 4.340 -0.078 0.000 0.210 224 L C 2.981 179.779 176.870 -0.120 0.000 1.076 224 L CA 2.162 56.926 54.840 -0.127 0.000 0.749 224 L CB -0.531 41.476 42.059 -0.086 0.000 0.893 224 L HN 0.329 nan 8.230 nan 0.000 0.432 225 K N -0.825 119.482 120.400 -0.155 0.000 2.147 225 K HA -0.160 4.113 4.320 -0.078 0.000 0.205 225 K C 2.057 178.616 176.600 -0.068 0.000 1.049 225 K CA 1.100 57.324 56.287 -0.106 0.000 0.936 225 K CB -0.194 32.242 32.500 -0.106 0.000 0.722 225 K HN 0.152 nan 8.250 nan 0.000 0.446 226 F N 1.716 121.401 119.950 -0.442 0.000 2.134 226 F HA -0.099 4.389 4.527 -0.066 0.000 0.299 226 F C 2.158 177.697 175.800 -0.436 0.000 1.097 226 F CA 1.068 58.623 58.000 -0.742 0.000 1.264 226 F CB -0.730 37.416 39.000 -1.424 0.000 1.001 226 F HN -0.033 nan 8.300 nan 0.000 0.479 227 R N 0.278 120.764 120.500 -0.023 0.000 2.293 227 R HA -0.107 4.186 4.340 -0.078 0.000 0.219 227 R C 1.498 177.852 176.300 0.090 0.000 1.091 227 R CA 0.728 56.922 56.100 0.157 0.000 1.004 227 R CB -0.295 30.087 30.300 0.136 0.000 0.865 227 R HN 0.292 nan 8.270 nan 0.000 0.469 228 K N 0.146 120.557 120.400 0.017 0.000 2.404 228 K HA 0.077 4.350 4.320 -0.078 0.000 0.194 228 K C -0.018 176.572 176.600 -0.017 0.000 1.023 228 K CA -0.072 56.212 56.287 -0.005 0.000 1.094 228 K CB 0.277 32.758 32.500 -0.030 0.000 0.841 228 K HN -0.059 nan 8.250 nan 0.000 0.523 229 L N 1.228 122.451 121.223 -0.000 0.000 2.466 229 L HA 0.141 4.434 4.340 -0.078 0.000 0.257 229 L C 0.041 176.891 176.870 -0.034 0.000 1.189 229 L CA 0.117 54.951 54.840 -0.010 0.000 0.813 229 L CB 0.477 42.572 42.059 0.060 0.000 1.118 229 L HN 0.066 nan 8.230 nan 0.000 0.471 230 N N 0.236 118.913 118.700 -0.037 0.000 2.314 230 N HA 0.269 4.962 4.740 -0.078 0.000 0.304 230 N C 0.048 175.553 175.510 -0.007 0.000 1.073 230 N CA -0.630 52.397 53.050 -0.038 0.000 0.822 230 N CB 1.572 40.062 38.487 0.004 0.000 1.280 230 N HN 0.326 nan 8.380 nan 0.000 0.489 231 F N 0.654 120.629 119.950 0.042 0.000 2.187 231 F HA -0.028 4.429 4.527 -0.118 0.000 0.295 231 F C 1.634 177.404 175.800 -0.049 0.000 1.091 231 F CA 0.338 58.338 58.000 0.001 0.000 1.308 231 F CB -0.300 38.715 39.000 0.024 0.000 1.030 231 F HN 0.501 nan 8.300 nan 0.000 0.487 232 N N 0.871 119.676 118.700 0.174 0.000 2.371 232 N HA 0.131 4.825 4.740 -0.078 0.000 0.243 232 N C 0.418 175.936 175.510 0.013 0.000 1.287 232 N CA 0.488 53.575 53.050 0.061 0.000 0.911 232 N CB 0.643 39.162 38.487 0.053 0.000 1.142 232 N HN 0.130 nan 8.380 nan 0.000 0.451 233 G N -0.723 108.066 108.800 -0.019 0.000 2.522 233 G HA2 0.147 4.061 3.960 -0.078 0.000 0.304 233 G HA3 0.147 4.061 3.960 -0.078 0.000 0.304 233 G C -0.482 174.404 174.900 -0.023 0.000 1.210 233 G CA -0.623 44.458 45.100 -0.032 0.000 0.960 233 G HN 0.745 nan 8.290 nan 0.000 0.497 234 E N -0.780 119.404 120.200 -0.026 0.000 2.442 234 E HA 0.310 4.614 4.350 -0.078 0.000 0.262 234 E C 1.432 178.020 176.600 -0.020 0.000 1.004 234 E CA 1.083 57.470 56.400 -0.022 0.000 0.928 234 E CB 0.182 29.867 29.700 -0.024 0.000 0.937 234 E HN 0.985 nan 8.360 nan 0.000 0.446 235 G N 3.496 112.287 108.800 -0.015 0.000 2.304 235 G HA2 -0.308 3.605 3.960 -0.078 0.000 0.252 235 G HA3 -0.308 3.605 3.960 -0.078 0.000 0.252 235 G C 0.083 174.976 174.900 -0.012 0.000 1.014 235 G CA 0.549 45.641 45.100 -0.014 0.000 0.619 235 G HN 0.614 nan 8.290 nan 0.000 0.525 236 E N 1.255 121.447 120.200 -0.012 0.000 2.312 236 E HA 0.466 4.769 4.350 -0.078 0.000 0.259 236 E C -2.324 174.277 176.600 0.002 0.000 1.122 236 E CA -1.868 54.526 56.400 -0.010 0.000 0.922 236 E CB 0.472 30.162 29.700 -0.017 0.000 1.109 236 E HN 0.154 nan 8.360 nan 0.000 0.442 237 P HA -0.040 nan 4.420 nan 0.000 0.267 237 P C -0.864 176.456 177.300 0.032 0.000 1.200 237 P CA 0.251 63.362 63.100 0.018 0.000 0.772 237 P CB 0.417 32.128 31.700 0.019 0.000 0.855 238 E N 1.904 122.126 120.200 0.036 0.000 2.257 238 E HA 0.088 4.391 4.350 -0.078 0.000 0.278 238 E C -0.613 176.032 176.600 0.076 0.000 1.049 238 E CA -0.170 56.259 56.400 0.048 0.000 0.876 238 E CB 0.335 30.056 29.700 0.035 0.000 1.035 238 E HN 0.207 nan 8.360 nan 0.000 0.419 239 E N 4.487 124.754 120.200 0.111 0.000 2.220 239 E HA 0.239 4.543 4.350 -0.078 0.000 0.256 239 E C -1.048 175.641 176.600 0.149 0.000 0.881 239 E CA -0.515 55.994 56.400 0.181 0.000 0.766 239 E CB 0.794 30.656 29.700 0.271 0.000 1.187 239 E HN 0.510 nan 8.360 nan 0.000 0.419 240 L N 3.744 125.018 121.223 0.086 0.000 2.490 240 L HA 0.171 4.465 4.340 -0.078 0.000 0.274 240 L C 0.905 177.613 176.870 -0.271 0.000 1.201 240 L CA 0.265 55.093 54.840 -0.021 0.000 0.869 240 L CB 0.399 42.481 42.059 0.039 0.000 1.123 240 L HN 0.543 nan 8.230 nan 0.000 0.484 241 M N 5.999 125.316 119.600 -0.472 0.000 2.497 241 M HA 0.344 4.777 4.480 -0.078 0.000 0.336 241 M C -0.809 175.312 176.300 -0.297 0.000 1.378 241 M CA -0.352 54.299 55.300 -1.083 0.000 1.375 241 M CB -0.066 32.170 32.600 -0.606 0.000 1.337 241 M HN 0.457 nan 8.290 nan 0.000 0.461 242 V N 0.823 120.583 119.914 -0.256 0.000 3.114 242 V HA 0.570 4.643 4.120 -0.078 0.000 0.308 242 V C -0.362 175.745 176.094 0.022 0.000 1.168 242 V CA -0.891 61.424 62.300 0.025 0.000 1.015 242 V CB 1.969 33.917 31.823 0.208 0.000 1.050 242 V HN 0.743 nan 8.190 nan 0.000 0.433 243 D N 1.917 122.354 120.400 0.062 0.000 2.772 243 D HA -0.152 4.441 4.640 -0.078 0.000 0.233 243 D C 0.243 176.297 176.300 -0.410 0.000 1.143 243 D CA 1.384 55.421 54.000 0.061 0.000 0.700 243 D CB -0.905 39.926 40.800 0.052 0.000 1.076 243 D HN 1.076 nan 8.370 nan 0.000 0.430 244 N N 0.694 119.105 118.700 -0.482 0.000 3.259 244 N HA 0.072 4.766 4.740 -0.078 0.000 0.308 244 N C -0.074 175.043 175.510 -0.655 0.000 1.334 244 N CA -0.398 51.963 53.050 -1.150 0.000 1.202 244 N CB -0.570 37.488 38.487 -0.715 0.000 1.485 244 N HN 0.430 nan 8.380 nan 0.000 0.549 245 W N -0.593 120.494 121.300 -0.355 0.000 2.936 245 W HA 0.522 5.135 4.660 -0.078 0.000 0.338 245 W C -0.573 176.053 176.519 0.178 0.000 1.121 245 W CA -1.088 56.273 57.345 0.027 0.000 1.209 245 W CB 0.771 30.256 29.460 0.042 0.000 1.420 245 W HN -0.072 nan 8.180 nan 0.000 0.516 246 R N 2.985 123.721 120.500 0.393 0.000 2.368 246 R HA 0.449 4.743 4.340 -0.078 0.000 0.302 246 R C -2.296 174.152 176.300 0.246 0.000 1.002 246 R CA -1.406 54.819 56.100 0.208 0.000 0.929 246 R CB 1.206 31.643 30.300 0.228 0.000 1.073 246 R HN 0.081 nan 8.270 nan 0.000 0.464 247 P HA 0.009 nan 4.420 nan 0.000 0.270 247 P C -1.108 176.235 177.300 0.072 0.000 1.223 247 P CA -0.082 63.136 63.100 0.196 0.000 0.785 247 P CB 0.699 32.439 31.700 0.067 0.000 0.923 248 A N 2.352 125.197 122.820 0.042 0.000 2.511 248 A HA 0.132 4.406 4.320 -0.078 0.000 0.242 248 A C 0.228 177.786 177.584 -0.043 0.000 1.069 248 A CA 0.129 52.142 52.037 -0.040 0.000 0.763 248 A CB -0.333 18.636 19.000 -0.053 0.000 1.001 248 A HN 0.402 nan 8.150 nan 0.000 0.498 249 Q N 1.712 121.476 119.800 -0.061 0.000 2.205 249 Q HA 0.458 4.752 4.340 -0.078 0.000 0.249 249 Q C -2.350 173.619 176.000 -0.052 0.000 0.948 249 Q CA -2.043 53.735 55.803 -0.043 0.000 0.895 249 Q CB 0.642 29.369 28.738 -0.018 0.000 1.249 249 Q HN 0.624 nan 8.270 nan 0.000 0.458 250 P HA -0.014 nan 4.420 nan 0.000 0.268 250 P C 0.469 177.746 177.300 -0.038 0.000 1.204 250 P CA -0.167 62.909 63.100 -0.039 0.000 0.768 250 P CB 0.820 32.504 31.700 -0.028 0.000 0.842 251 L N 3.383 124.573 121.223 -0.055 0.000 2.217 251 L HA -0.100 4.194 4.340 -0.078 0.000 0.211 251 L C 1.475 178.337 176.870 -0.014 0.000 1.107 251 L CA 1.440 56.245 54.840 -0.059 0.000 0.783 251 L CB -0.838 41.169 42.059 -0.086 0.000 0.919 251 L HN 0.518 nan 8.230 nan 0.000 0.442 252 K N -0.730 119.663 120.400 -0.011 0.000 1.867 252 K HA -0.368 3.906 4.320 -0.078 0.000 0.140 252 K C 0.374 176.980 176.600 0.010 0.000 1.408 252 K CA 1.976 58.265 56.287 0.003 0.000 0.461 252 K CB -1.346 31.163 32.500 0.015 0.000 0.594 252 K HN 0.376 nan 8.250 nan 0.000 0.888 253 N N 1.909 120.623 118.700 0.022 0.000 3.209 253 N HA 0.114 4.807 4.740 -0.078 0.000 0.309 253 N C -0.646 174.889 175.510 0.041 0.000 1.384 253 N CA -0.128 52.937 53.050 0.026 0.000 1.173 253 N CB 0.333 38.835 38.487 0.025 0.000 1.460 253 N HN 0.146 nan 8.380 nan 0.000 0.534 254 R N 0.421 120.947 120.500 0.043 0.000 2.854 254 R HA 0.381 4.675 4.340 -0.078 0.000 0.271 254 R C -0.856 175.476 176.300 0.053 0.000 0.994 254 R CA -0.673 55.470 56.100 0.071 0.000 0.945 254 R CB 2.068 32.437 30.300 0.114 0.000 1.194 254 R HN 0.194 nan 8.270 nan 0.000 0.476 255 Q N 1.854 121.701 119.800 0.078 0.000 2.340 255 Q HA 0.428 4.721 4.340 -0.078 0.000 0.268 255 Q C -1.185 174.877 176.000 0.103 0.000 1.031 255 Q CA -0.625 55.215 55.803 0.062 0.000 0.804 255 Q CB 1.738 30.508 28.738 0.053 0.000 1.286 255 Q HN 0.518 nan 8.270 nan 0.000 0.448 256 I N 3.883 124.495 120.570 0.071 0.000 2.325 256 I HA 0.271 4.394 4.170 -0.078 0.000 0.291 256 I C -0.254 175.944 176.117 0.135 0.000 1.019 256 I CA -0.287 61.085 61.300 0.120 0.000 1.302 256 I CB 0.974 38.974 38.000 0.001 0.000 1.401 256 I HN 0.374 nan 8.210 nan 0.000 0.485 257 K N 5.180 125.688 120.400 0.180 0.000 2.123 257 K HA 0.803 5.077 4.320 -0.078 0.000 0.259 257 K C -0.607 176.077 176.600 0.140 0.000 0.960 257 K CA -0.670 55.684 56.287 0.113 0.000 0.872 257 K CB 2.059 34.602 32.500 0.071 0.000 1.079 257 K HN 0.656 nan 8.250 nan 0.000 0.440 258 A N 0.627 123.434 122.820 -0.022 0.000 2.350 258 A HA 0.322 4.596 4.320 -0.078 0.000 0.324 258 A C 0.376 177.727 177.584 -0.388 0.000 1.118 258 A CA -0.712 51.181 52.037 -0.241 0.000 0.783 258 A CB 1.126 19.809 19.000 -0.529 0.000 1.236 258 A HN 0.743 nan 8.150 nan 0.000 0.457 259 S N 0.400 115.806 115.700 -0.491 0.000 2.634 259 S HA 0.447 4.871 4.470 -0.078 0.000 0.221 259 S C -0.061 174.551 174.600 0.020 0.000 0.952 259 S CA -0.028 57.921 58.200 -0.419 0.000 0.930 259 S CB -0.999 61.639 63.200 -0.937 0.000 0.780 259 S HN 1.247 nan 8.310 nan 0.000 0.498 260 F N -0.301 119.683 119.950 0.056 0.000 2.645 260 F HA 0.826 5.306 4.527 -0.078 0.000 0.310 260 F C -0.879 174.943 175.800 0.036 0.000 1.102 260 F CA -1.388 56.664 58.000 0.087 0.000 0.952 260 F CB 1.070 39.988 39.000 -0.137 0.000 1.326 260 F HN 0.039 nan 8.300 nan 0.000 0.456 261 K N 0.000 120.274 120.400 -0.210 0.000 2.780 261 K HA 0.000 4.273 4.320 -0.078 0.000 0.191 261 K CA 0.000 56.043 56.287 -0.407 0.000 0.838 261 K CB 0.000 31.962 32.500 -0.896 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543