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 1cah_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 0.000 175.425 175.328 0.161 0.000 0.993 3 H CA 0.000 56.070 56.048 0.037 0.000 1.023 3 H CB 0.000 29.767 29.762 0.008 0.000 1.292 4 H N 1.660 120.511 119.070 -0.366 0.000 2.505 4 H HA 0.187 4.710 4.556 -0.054 0.000 0.351 4 H C -0.095 175.183 175.328 -0.083 0.000 1.151 4 H CA -0.147 55.768 56.048 -0.221 0.000 1.339 4 H CB 0.164 29.795 29.762 -0.219 0.000 1.483 4 H HN 0.501 nan 8.280 nan 0.000 0.558 5 W N 2.545 123.689 121.300 -0.259 0.000 2.123 5 W HA 0.461 5.112 4.660 -0.014 0.000 0.351 5 W C -0.393 175.998 176.519 -0.213 0.000 1.292 5 W CA -0.052 57.132 57.345 -0.268 0.000 1.263 5 W CB -0.162 28.840 29.460 -0.763 0.000 1.165 5 W HN 0.644 nan 8.180 nan 0.000 0.590 6 G N 1.188 110.047 108.800 0.098 0.000 2.604 6 G HA2 0.362 4.291 3.960 -0.052 0.000 0.242 6 G HA3 0.362 4.291 3.960 -0.052 0.000 0.242 6 G C -1.819 173.004 174.900 -0.129 0.000 1.208 6 G CA -0.701 44.278 45.100 -0.201 0.000 0.912 6 G HN 0.467 nan 8.290 nan 0.000 0.502 7 Y N 0.866 121.135 120.300 -0.053 0.000 2.707 7 Y HA 0.491 5.002 4.550 -0.065 0.000 0.249 7 Y C 1.404 177.241 175.900 -0.105 0.000 1.166 7 Y CA -0.261 57.815 58.100 -0.039 0.000 1.184 7 Y CB 0.983 39.411 38.460 -0.052 0.000 1.240 7 Y HN 0.660 nan 8.280 nan 0.000 0.547 8 G N 0.147 108.945 108.800 -0.003 0.000 2.557 8 G HA2 0.182 4.110 3.960 -0.052 0.000 0.292 8 G HA3 0.182 4.110 3.960 -0.052 0.000 0.292 8 G C 0.818 175.699 174.900 -0.033 0.000 1.237 8 G CA -0.384 44.712 45.100 -0.007 0.000 0.978 8 G HN 0.132 nan 8.290 nan 0.000 0.498 9 K N -1.056 119.294 120.400 -0.083 0.000 2.147 9 K HA -0.083 4.206 4.320 -0.052 0.000 0.205 9 K C 1.849 178.244 176.600 -0.343 0.000 1.049 9 K CA 1.735 57.893 56.287 -0.214 0.000 0.936 9 K CB -0.315 31.986 32.500 -0.330 0.000 0.722 9 K HN 0.636 nan 8.250 nan 0.000 0.446 10 H N -1.193 117.838 119.070 -0.065 0.000 2.575 10 H HA 0.162 4.686 4.556 -0.055 0.000 0.267 10 H C 0.212 175.219 175.328 -0.534 0.000 0.966 10 H CA 0.759 56.648 56.048 -0.266 0.000 1.165 10 H CB 0.289 29.966 29.762 -0.141 0.000 1.433 10 H HN 0.407 nan 8.280 nan 0.000 0.544 11 N N -0.588 118.018 118.700 -0.158 0.000 2.167 11 N HA 0.089 4.798 4.740 -0.052 0.000 0.234 11 N C 0.668 176.310 175.510 0.221 0.000 1.312 11 N CA 0.189 53.242 53.050 0.005 0.000 0.861 11 N CB -0.102 38.433 38.487 0.081 0.000 1.217 11 N HN 0.136 nan 8.380 nan 0.000 0.504 12 G N 1.390 110.263 108.800 0.120 0.000 2.683 12 G HA2 0.272 4.201 3.960 -0.052 0.000 0.260 12 G HA3 0.272 4.201 3.960 -0.052 0.000 0.260 12 G C -1.409 173.188 174.900 -0.504 0.000 1.238 12 G CA -0.939 44.135 45.100 -0.043 0.000 0.934 12 G HN -0.048 nan 8.290 nan 0.000 0.534 13 P HA -0.125 nan 4.420 nan 0.000 0.217 13 P C 1.495 178.276 177.300 -0.866 0.000 1.148 13 P CA 1.065 63.127 63.100 -1.731 0.000 0.834 13 P CB 0.229 31.173 31.700 -1.260 0.000 0.783 14 E N -1.743 118.191 120.200 -0.444 0.000 2.409 14 E HA -0.147 4.171 4.350 -0.052 0.000 0.198 14 E C 1.539 178.044 176.600 -0.158 0.000 1.024 14 E CA 0.907 57.151 56.400 -0.261 0.000 0.861 14 E CB -0.676 28.864 29.700 -0.266 0.000 0.788 14 E HN 0.540 nan 8.360 nan 0.000 0.521 15 H N -2.307 116.732 119.070 -0.052 0.000 2.705 15 H HA 0.024 4.550 4.556 -0.051 0.000 0.269 15 H C 1.072 176.493 175.328 0.155 0.000 0.998 15 H CA -0.120 55.971 56.048 0.072 0.000 1.193 15 H CB 0.220 30.042 29.762 0.100 0.000 1.485 15 H HN 0.201 nan 8.280 nan 0.000 0.521 16 W N 1.811 123.203 121.300 0.154 0.000 2.350 16 W HA -0.147 4.483 4.660 -0.050 0.000 0.289 16 W C 2.352 178.952 176.519 0.135 0.000 1.215 16 W CA 1.335 58.763 57.345 0.139 0.000 1.236 16 W CB -1.230 28.245 29.460 0.025 0.000 1.130 16 W HN 0.578 nan 8.180 nan 0.000 0.541 17 H N -0.596 118.649 119.070 0.292 0.000 2.422 17 H HA -0.065 4.460 4.556 -0.051 0.000 0.298 17 H C 1.853 177.257 175.328 0.127 0.000 1.098 17 H CA 1.918 58.073 56.048 0.179 0.000 1.315 17 H CB -0.726 29.092 29.762 0.093 0.000 1.382 17 H HN 0.027 nan 8.280 nan 0.000 0.523 18 K N 0.064 120.140 120.400 -0.541 0.000 2.097 18 K HA -0.124 4.164 4.320 -0.052 0.000 0.206 18 K C 1.226 177.728 176.600 -0.164 0.000 1.049 18 K CA 1.603 57.705 56.287 -0.308 0.000 0.933 18 K CB 0.111 32.455 32.500 -0.260 0.000 0.717 18 K HN 0.462 nan 8.250 nan 0.000 0.442 19 D N -0.950 119.351 120.400 -0.165 0.000 2.338 19 D HA 0.040 4.649 4.640 -0.052 0.000 0.208 19 D C -0.303 175.500 176.300 -0.828 0.000 0.997 19 D CA 0.652 54.368 54.000 -0.474 0.000 0.880 19 D CB 0.487 40.975 40.800 -0.519 0.000 0.980 19 D HN 0.022 nan 8.370 nan 0.000 0.509 20 F N 0.329 120.293 119.950 0.024 0.000 2.564 20 F HA 0.308 4.803 4.527 -0.053 0.000 0.368 20 F C -1.872 173.960 175.800 0.053 0.000 1.127 20 F CA -2.019 55.984 58.000 0.005 0.000 1.170 20 F CB 1.904 40.863 39.000 -0.069 0.000 1.397 20 F HN -0.245 nan 8.300 nan 0.000 0.493 21 P HA -0.145 nan 4.420 nan 0.000 0.223 21 P C 1.946 179.329 177.300 0.138 0.000 1.144 21 P CA 1.142 64.322 63.100 0.133 0.000 0.783 21 P CB 0.378 32.123 31.700 0.074 0.000 0.771 22 I N -1.026 119.628 120.570 0.141 0.000 2.916 22 I HA -0.186 3.953 4.170 -0.052 0.000 0.267 22 I C 1.786 177.976 176.117 0.122 0.000 1.263 22 I CA 0.455 61.822 61.300 0.112 0.000 1.471 22 I CB -0.125 37.931 38.000 0.094 0.000 1.089 22 I HN -0.085 nan 8.210 nan 0.000 0.468 23 A N 0.261 123.183 122.820 0.170 0.000 2.024 23 A HA -0.193 4.096 4.320 -0.052 0.000 0.220 23 A C 1.971 179.623 177.584 0.114 0.000 1.164 23 A CA 1.314 53.456 52.037 0.174 0.000 0.643 23 A CB -0.268 18.894 19.000 0.271 0.000 0.806 23 A HN 0.414 nan 8.150 nan 0.000 0.451 24 K N 0.045 120.503 120.400 0.096 0.000 2.576 24 K HA 0.232 4.521 4.320 -0.052 0.000 0.209 24 K C 0.820 177.445 176.600 0.043 0.000 1.049 24 K CA 0.017 56.329 56.287 0.042 0.000 1.140 24 K CB 0.434 32.942 32.500 0.014 0.000 0.871 24 K HN 0.412 nan 8.250 nan 0.000 0.479 25 G N 0.656 109.491 108.800 0.059 0.000 2.653 25 G HA2 -0.042 3.887 3.960 -0.052 0.000 0.265 25 G HA3 -0.042 3.887 3.960 -0.052 0.000 0.265 25 G C 0.584 175.515 174.900 0.051 0.000 1.237 25 G CA -0.324 44.809 45.100 0.055 0.000 0.946 25 G HN 0.131 nan 8.290 nan 0.000 0.522 26 E N -0.526 119.706 120.200 0.052 0.000 2.371 26 E HA -0.035 4.283 4.350 -0.052 0.000 0.194 26 E C 1.481 178.126 176.600 0.075 0.000 1.012 26 E CA 0.438 56.870 56.400 0.053 0.000 0.860 26 E CB 0.240 29.968 29.700 0.048 0.000 0.811 26 E HN 0.659 nan 8.360 nan 0.000 0.502 27 R N 0.650 121.205 120.500 0.091 0.000 2.795 27 R HA 0.269 4.578 4.340 -0.052 0.000 0.320 27 R C -0.056 176.340 176.300 0.160 0.000 1.223 27 R CA -0.398 55.781 56.100 0.132 0.000 1.305 27 R CB 0.363 30.743 30.300 0.134 0.000 1.318 27 R HN -0.228 nan 8.270 nan 0.000 0.636 28 Q N 0.837 120.719 119.800 0.136 0.000 2.299 28 Q HA 0.360 4.669 4.340 -0.052 0.000 0.246 28 Q C -0.425 175.672 176.000 0.161 0.000 0.935 28 Q CA -0.057 55.829 55.803 0.137 0.000 0.887 28 Q CB 2.040 30.833 28.738 0.093 0.000 1.223 28 Q HN 0.309 nan 8.270 nan 0.000 0.439 29 S N 2.022 117.815 115.700 0.156 0.000 2.638 29 S HA 0.667 5.106 4.470 -0.052 0.000 0.302 29 S C -2.338 172.241 174.600 -0.035 0.000 1.096 29 S CA -1.143 57.102 58.200 0.075 0.000 0.953 29 S CB 2.014 65.284 63.200 0.117 0.000 1.107 29 S HN 0.450 nan 8.310 nan 0.000 0.503 30 P HA 0.488 nan 4.420 nan 0.000 0.282 30 P C -0.961 176.175 177.300 -0.274 0.000 1.287 30 P CA -0.437 62.336 63.100 -0.545 0.000 0.792 30 P CB 0.603 31.767 31.700 -0.892 0.000 1.163 31 V N -3.922 115.834 119.914 -0.265 0.000 3.102 31 V HA 0.579 4.667 4.120 -0.052 0.000 0.312 31 V C -0.786 175.227 176.094 -0.135 0.000 1.135 31 V CA -1.087 61.092 62.300 -0.201 0.000 1.022 31 V CB 1.514 33.127 31.823 -0.350 0.000 1.056 31 V HN 0.430 nan 8.190 nan 0.000 0.436 32 D N 0.979 121.296 120.400 -0.138 0.000 2.264 32 D HA 0.429 5.038 4.640 -0.052 0.000 0.250 32 D C -0.368 175.819 176.300 -0.188 0.000 1.113 32 D CA -0.147 53.780 54.000 -0.122 0.000 0.871 32 D CB 0.940 41.678 40.800 -0.103 0.000 1.167 32 D HN 0.642 nan 8.370 nan 0.000 0.447 33 I N 3.449 123.879 120.570 -0.234 0.000 2.287 33 I HA 0.118 4.257 4.170 -0.052 0.000 0.290 33 I C -0.068 175.844 176.117 -0.342 0.000 1.069 33 I CA -0.549 60.514 61.300 -0.395 0.000 1.237 33 I CB 0.797 38.385 38.000 -0.687 0.000 1.418 33 I HN 0.369 nan 8.210 nan 0.000 0.481 34 D N 4.894 125.144 120.400 -0.250 0.000 2.365 34 D HA 0.024 4.632 4.640 -0.052 0.000 0.237 34 D C 1.462 177.662 176.300 -0.166 0.000 1.190 34 D CA -0.258 53.653 54.000 -0.148 0.000 0.867 34 D CB 1.154 41.907 40.800 -0.077 0.000 1.050 34 D HN 0.630 nan 8.370 nan 0.000 0.491 35 T N 1.160 115.590 114.554 -0.207 0.000 2.962 35 T HA -0.168 4.151 4.350 -0.052 0.000 0.270 35 T C 1.361 175.946 174.700 -0.192 0.000 1.088 35 T CA 0.972 62.963 62.100 -0.181 0.000 1.127 35 T CB -0.256 68.537 68.868 -0.126 0.000 0.883 35 T HN 0.476 nan 8.240 nan 0.000 0.493 36 H N 0.164 119.249 119.070 0.025 0.000 2.544 36 H HA 0.208 4.733 4.556 -0.052 0.000 0.269 36 H C 1.721 177.057 175.328 0.013 0.000 0.970 36 H CA 1.112 57.175 56.048 0.025 0.000 1.219 36 H CB 0.156 29.925 29.762 0.012 0.000 1.421 36 H HN 0.410 nan 8.280 nan 0.000 0.555 37 T N 0.190 114.793 114.554 0.082 0.000 3.022 37 T HA 0.268 4.587 4.350 -0.052 0.000 0.250 37 T C 0.979 175.694 174.700 0.026 0.000 1.060 37 T CA 0.073 62.199 62.100 0.044 0.000 1.013 37 T CB 0.124 69.006 68.868 0.023 0.000 0.982 37 T HN 0.298 nan 8.240 nan 0.000 0.508 38 A N 2.080 124.912 122.820 0.020 0.000 2.477 38 A HA 0.434 4.723 4.320 -0.052 0.000 0.246 38 A C 0.404 178.021 177.584 0.053 0.000 1.078 38 A CA -0.025 52.041 52.037 0.049 0.000 0.770 38 A CB 0.235 19.306 19.000 0.119 0.000 1.011 38 A HN -0.007 nan 8.150 nan 0.000 0.494 39 K N 2.158 122.587 120.400 0.048 0.000 2.234 39 K HA 0.212 4.500 4.320 -0.052 0.000 0.277 39 K C -1.039 175.570 176.600 0.015 0.000 1.038 39 K CA -0.497 55.811 56.287 0.036 0.000 0.888 39 K CB 0.562 33.075 32.500 0.020 0.000 1.091 39 K HN 0.636 nan 8.250 nan 0.000 0.467 40 Y N 3.139 123.378 120.300 -0.103 0.000 2.526 40 Y HA 0.070 4.589 4.550 -0.052 0.000 0.330 40 Y C -0.248 175.595 175.900 -0.096 0.000 1.156 40 Y CA 0.019 58.025 58.100 -0.157 0.000 1.419 40 Y CB 0.532 38.895 38.460 -0.160 0.000 1.250 40 Y HN 0.482 nan 8.280 nan 0.000 0.540 41 D N 9.013 128.963 120.400 -0.749 0.000 2.454 41 D HA 0.261 4.870 4.640 -0.052 0.000 0.247 41 D C -2.143 173.693 176.300 -0.774 0.000 1.129 41 D CA -2.402 51.256 54.000 -0.571 0.000 0.877 41 D CB 1.707 42.351 40.800 -0.261 0.000 1.082 41 D HN 0.391 nan 8.370 nan 0.000 0.537 42 P HA -0.096 nan 4.420 nan 0.000 0.230 42 P C 1.038 178.215 177.300 -0.206 0.000 1.158 42 P CA 0.518 63.340 63.100 -0.463 0.000 0.769 42 P CB 0.284 31.878 31.700 -0.177 0.000 0.807 43 S N -1.162 114.428 115.700 -0.182 0.000 2.527 43 S HA 0.045 4.484 4.470 -0.052 0.000 0.222 43 S C 0.906 175.464 174.600 -0.069 0.000 0.985 43 S CA -0.283 57.860 58.200 -0.094 0.000 0.921 43 S CB -0.956 62.201 63.200 -0.071 0.000 0.772 43 S HN 0.034 nan 8.310 nan 0.000 0.529 44 L N 2.474 123.638 121.223 -0.098 0.000 2.367 44 L HA 0.301 4.609 4.340 -0.052 0.000 0.275 44 L C 0.286 177.164 176.870 0.013 0.000 1.129 44 L CA -0.308 54.522 54.840 -0.017 0.000 0.839 44 L CB 0.806 42.843 42.059 -0.036 0.000 1.133 44 L HN 0.215 nan 8.230 nan 0.000 0.453 45 K N 3.953 124.384 120.400 0.052 0.000 2.090 45 K HA 0.394 4.683 4.320 -0.052 0.000 0.250 45 K C -2.341 174.323 176.600 0.108 0.000 1.004 45 K CA -1.722 54.594 56.287 0.048 0.000 0.919 45 K CB 0.222 32.733 32.500 0.019 0.000 1.045 45 K HN 0.288 nan 8.250 nan 0.000 0.471 46 P HA 0.039 nan 4.420 nan 0.000 0.271 46 P C -0.477 176.846 177.300 0.039 0.000 1.218 46 P CA -0.124 63.032 63.100 0.094 0.000 0.780 46 P CB 0.466 32.188 31.700 0.037 0.000 0.901 47 L N 1.469 122.707 121.223 0.026 0.000 2.439 47 L HA 0.231 4.539 4.340 -0.052 0.000 0.269 47 L C 0.777 177.573 176.870 -0.123 0.000 1.179 47 L CA 0.324 55.088 54.840 -0.128 0.000 0.828 47 L CB 0.659 42.590 42.059 -0.212 0.000 1.106 47 L HN 0.387 nan 8.230 nan 0.000 0.467 48 S N 2.316 117.919 115.700 -0.162 0.000 2.707 48 S HA 0.472 4.911 4.470 -0.052 0.000 0.312 48 S C -0.828 173.637 174.600 -0.225 0.000 1.116 48 S CA -0.599 57.508 58.200 -0.155 0.000 1.078 48 S CB 1.008 64.139 63.200 -0.115 0.000 0.997 48 S HN 0.264 nan 8.310 nan 0.000 0.477 49 V N 5.159 124.907 119.914 -0.276 0.000 2.328 49 V HA 0.463 4.552 4.120 -0.052 0.000 0.278 49 V C -0.262 175.604 176.094 -0.379 0.000 1.021 49 V CA -0.525 61.495 62.300 -0.467 0.000 0.838 49 V CB 1.364 32.843 31.823 -0.574 0.000 0.999 49 V HN 0.880 nan 8.190 nan 0.000 0.447 50 S N 5.401 120.946 115.700 -0.257 0.000 2.577 50 S HA 0.481 4.919 4.470 -0.052 0.000 0.294 50 S C -0.349 174.322 174.600 0.117 0.000 1.161 50 S CA -0.408 57.746 58.200 -0.076 0.000 1.143 50 S CB 0.305 63.488 63.200 -0.028 0.000 0.991 50 S HN 0.644 nan 8.310 nan 0.000 0.475 51 Y N 1.711 121.990 120.300 -0.035 0.000 2.612 51 Y HA 0.138 4.658 4.550 -0.050 0.000 0.250 51 Y C 1.728 177.618 175.900 -0.017 0.000 1.175 51 Y CA -1.446 56.632 58.100 -0.036 0.000 1.205 51 Y CB -0.115 38.315 38.460 -0.050 0.000 1.201 51 Y HN 0.617 nan 8.280 nan 0.000 0.532 52 D N -0.758 119.720 120.400 0.130 0.000 2.310 52 D HA -0.142 4.467 4.640 -0.052 0.000 0.212 52 D C 0.814 177.153 176.300 0.066 0.000 0.965 52 D CA 0.967 55.011 54.000 0.074 0.000 0.879 52 D CB 0.173 40.996 40.800 0.039 0.000 0.921 52 D HN 0.287 nan 8.370 nan 0.000 0.510 53 Q N 0.242 120.086 119.800 0.074 0.000 2.220 53 Q HA 0.313 4.621 4.340 -0.052 0.000 0.205 53 Q C 0.352 176.401 176.000 0.082 0.000 0.865 53 Q CA -0.221 55.621 55.803 0.064 0.000 0.960 53 Q CB 1.098 29.866 28.738 0.051 0.000 1.097 53 Q HN 0.301 nan 8.270 nan 0.000 0.493 54 A N 1.333 124.210 122.820 0.094 0.000 2.565 54 A HA 0.151 4.440 4.320 -0.052 0.000 0.237 54 A C 0.090 177.805 177.584 0.217 0.000 1.053 54 A CA 0.682 52.800 52.037 0.134 0.000 0.755 54 A CB 0.196 19.243 19.000 0.078 0.000 0.980 54 A HN 0.076 nan 8.150 nan 0.000 0.506 55 T N 2.731 117.467 114.554 0.303 0.000 2.912 55 T HA 0.450 4.768 4.350 -0.052 0.000 0.326 55 T C 0.223 175.018 174.700 0.158 0.000 1.080 55 T CA -0.065 62.151 62.100 0.195 0.000 1.000 55 T CB 0.513 69.451 68.868 0.117 0.000 1.008 55 T HN 0.914 nan 8.240 nan 0.000 0.473 56 S N 3.115 118.790 115.700 -0.042 0.000 2.617 56 S HA 0.577 5.016 4.470 -0.052 0.000 0.269 56 S C 0.829 175.296 174.600 -0.222 0.000 1.292 56 S CA -0.849 57.062 58.200 -0.481 0.000 1.010 56 S CB 1.083 63.978 63.200 -0.509 0.000 0.944 56 S HN 0.581 nan 8.310 nan 0.000 0.536 57 L N -0.167 120.922 121.223 -0.224 0.000 2.641 57 L HA 0.492 4.801 4.340 -0.052 0.000 0.207 57 L C 1.079 177.922 176.870 -0.045 0.000 1.049 57 L CA 0.000 54.783 54.840 -0.095 0.000 0.866 57 L CB 0.246 42.267 42.059 -0.063 0.000 1.264 57 L HN 0.680 nan 8.230 nan 0.000 0.483 58 R N -0.309 120.156 120.500 -0.058 0.000 2.716 58 R HA 0.577 4.886 4.340 -0.052 0.000 0.271 58 R C -2.033 174.220 176.300 -0.078 0.000 1.028 58 R CA -0.590 55.500 56.100 -0.016 0.000 0.883 58 R CB 2.819 33.090 30.300 -0.048 0.000 1.250 58 R HN -0.026 nan 8.270 nan 0.000 0.465 59 I N 2.864 123.364 120.570 -0.117 0.000 2.608 59 I HA 0.548 4.686 4.170 -0.052 0.000 0.295 59 I C -1.841 174.186 176.117 -0.150 0.000 1.049 59 I CA -1.069 60.081 61.300 -0.250 0.000 1.063 59 I CB 1.852 39.510 38.000 -0.571 0.000 1.248 59 I HN 0.590 nan 8.210 nan 0.000 0.424 60 L N 7.431 128.596 121.223 -0.096 0.000 2.445 60 L HA 0.547 4.856 4.340 -0.052 0.000 0.262 60 L C -1.605 175.268 176.870 0.006 0.000 0.974 60 L CA -0.335 54.475 54.840 -0.051 0.000 0.822 60 L CB 1.911 43.944 42.059 -0.043 0.000 1.339 60 L HN 0.617 nan 8.230 nan 0.000 0.409 61 N N 2.554 121.252 118.700 -0.004 0.000 2.439 61 N HA 0.210 4.919 4.740 -0.052 0.000 0.249 61 N C -0.266 175.243 175.510 -0.000 0.000 1.003 61 N CA -0.184 52.883 53.050 0.028 0.000 0.942 61 N CB 0.787 39.273 38.487 -0.002 0.000 1.115 61 N HN 0.815 nan 8.380 nan 0.000 0.505 62 N N 3.031 121.739 118.700 0.012 0.000 2.230 62 N HA 0.161 4.870 4.740 -0.052 0.000 0.202 62 N C 1.006 176.390 175.510 -0.210 0.000 1.119 62 N CA 0.358 53.394 53.050 -0.024 0.000 0.851 62 N CB 0.142 38.668 38.487 0.066 0.000 0.990 62 N HN 0.641 nan 8.380 nan 0.000 0.497 63 G N -0.244 108.424 108.800 -0.219 0.000 2.195 63 G HA2 -0.306 3.623 3.960 -0.052 0.000 0.246 63 G HA3 -0.306 3.623 3.960 -0.052 0.000 0.246 63 G C 0.440 175.059 174.900 -0.467 0.000 0.984 63 G CA 0.541 45.401 45.100 -0.398 0.000 0.633 63 G HN 0.629 nan 8.290 nan 0.000 0.525 64 H N -0.437 118.725 119.070 0.153 0.000 3.643 64 H HA 0.710 5.275 4.556 0.015 0.000 0.256 64 H C 1.001 176.460 175.328 0.218 0.000 1.107 64 H CA 0.886 57.100 56.048 0.277 0.000 1.175 64 H CB 0.820 30.709 29.762 0.212 0.000 1.519 64 H HN 1.135 nan 8.280 nan 0.000 0.565 65 A N 0.554 123.500 122.820 0.211 0.000 2.552 65 A HA 0.513 4.802 4.320 -0.052 0.000 0.308 65 A C -1.847 175.866 177.584 0.215 0.000 1.114 65 A CA -0.807 51.326 52.037 0.160 0.000 0.610 65 A CB 0.288 19.286 19.000 -0.004 0.000 1.402 65 A HN 0.196 nan 8.150 nan 0.000 0.563 66 F N 0.254 120.299 119.950 0.158 0.000 2.507 66 F HA 0.754 5.238 4.527 -0.073 0.000 0.325 66 F C -0.544 175.261 175.800 0.008 0.000 1.116 66 F CA -0.831 57.178 58.000 0.013 0.000 0.930 66 F CB 1.217 40.153 39.000 -0.107 0.000 1.146 66 F HN 0.490 nan 8.300 nan 0.000 0.447 67 N N 2.175 120.915 118.700 0.066 0.000 2.399 67 N HA 0.571 5.280 4.740 -0.052 0.000 0.295 67 N C -1.517 173.891 175.510 -0.170 0.000 1.048 67 N CA -0.996 52.023 53.050 -0.051 0.000 0.886 67 N CB 2.576 41.038 38.487 -0.041 0.000 1.185 67 N HN 0.425 nan 8.380 nan 0.000 0.487 68 V N 2.190 121.849 119.914 -0.425 0.000 2.394 68 V HA 0.200 4.288 4.120 -0.052 0.000 0.282 68 V C -0.068 175.795 176.094 -0.386 0.000 1.031 68 V CA -0.413 61.547 62.300 -0.567 0.000 0.881 68 V CB 1.115 32.289 31.823 -1.082 0.000 0.982 68 V HN 0.663 nan 8.190 nan 0.000 0.451 69 E N 3.863 123.888 120.200 -0.291 0.000 2.214 69 E HA 0.624 4.943 4.350 -0.052 0.000 0.274 69 E C -1.407 175.027 176.600 -0.276 0.000 0.977 69 E CA -0.390 55.921 56.400 -0.148 0.000 0.827 69 E CB 1.928 31.572 29.700 -0.092 0.000 1.130 69 E HN 0.487 nan 8.360 nan 0.000 0.394 70 F N 0.501 120.442 119.950 -0.014 0.000 2.579 70 F HA 0.188 4.684 4.527 -0.051 0.000 0.324 70 F C 0.251 176.071 175.800 0.033 0.000 1.058 70 F CA -1.060 56.950 58.000 0.017 0.000 0.944 70 F CB 1.266 40.270 39.000 0.007 0.000 1.245 70 F HN 0.299 nan 8.300 nan 0.000 0.477 71 D N 1.525 122.057 120.400 0.220 0.000 2.338 71 D HA 0.071 4.680 4.640 -0.052 0.000 0.255 71 D C -0.052 176.360 176.300 0.187 0.000 1.237 71 D CA -0.066 54.030 54.000 0.159 0.000 0.883 71 D CB 0.460 41.330 40.800 0.116 0.000 1.087 71 D HN 0.541 nan 8.370 nan 0.000 0.485 72 D N 1.141 121.666 120.400 0.209 0.000 2.559 72 D HA -0.052 4.557 4.640 -0.052 0.000 0.234 72 D C 0.807 177.269 176.300 0.270 0.000 1.226 72 D CA -0.195 53.959 54.000 0.256 0.000 0.830 72 D CB -0.319 40.744 40.800 0.439 0.000 1.028 72 D HN 0.201 nan 8.370 nan 0.000 0.492 73 S N -1.133 114.676 115.700 0.183 0.000 2.522 73 S HA 0.042 4.481 4.470 -0.052 0.000 0.227 73 S C 0.721 175.396 174.600 0.125 0.000 0.986 73 S CA 0.098 58.393 58.200 0.158 0.000 0.929 73 S CB 0.016 63.283 63.200 0.112 0.000 0.769 73 S HN 0.308 nan 8.310 nan 0.000 0.529 74 Q N -0.312 119.547 119.800 0.098 0.000 2.648 74 Q HA 0.329 4.638 4.340 -0.052 0.000 0.300 74 Q C -1.890 174.124 176.000 0.024 0.000 0.954 74 Q CA -0.933 54.904 55.803 0.056 0.000 0.757 74 Q CB 0.997 29.764 28.738 0.048 0.000 1.482 74 Q HN 0.016 nan 8.270 nan 0.000 0.437 75 D N 1.455 121.855 120.400 -0.001 0.000 2.671 75 D HA 0.074 4.683 4.640 -0.052 0.000 0.228 75 D C 0.159 176.462 176.300 0.006 0.000 1.102 75 D CA 0.524 54.511 54.000 -0.022 0.000 1.044 75 D CB 0.335 41.114 40.800 -0.035 0.000 1.113 75 D HN 0.283 nan 8.370 nan 0.000 0.480 76 K N 0.236 120.650 120.400 0.022 0.000 2.078 76 K HA 0.198 4.487 4.320 -0.052 0.000 0.203 76 K C 0.688 177.321 176.600 0.054 0.000 1.043 76 K CA 0.440 56.753 56.287 0.043 0.000 0.960 76 K CB 0.506 33.044 32.500 0.064 0.000 0.761 76 K HN 0.134 nan 8.250 nan 0.000 0.448 77 A N 1.747 124.592 122.820 0.041 0.000 2.323 77 A HA 0.493 4.782 4.320 -0.052 0.000 0.305 77 A C -0.578 177.101 177.584 0.157 0.000 1.275 77 A CA -0.673 51.423 52.037 0.099 0.000 0.804 77 A CB 0.630 19.532 19.000 -0.164 0.000 1.152 77 A HN 0.055 nan 8.150 nan 0.000 0.487 78 V N 0.565 120.596 119.914 0.195 0.000 3.074 78 V HA 0.908 4.997 4.120 -0.052 0.000 0.314 78 V C -0.943 175.186 176.094 0.058 0.000 1.117 78 V CA -1.044 61.331 62.300 0.126 0.000 1.014 78 V CB 1.707 33.538 31.823 0.014 0.000 1.057 78 V HN 0.943 nan 8.190 nan 0.000 0.438 79 L N 2.864 124.066 121.223 -0.035 0.000 2.346 79 L HA 0.892 5.201 4.340 -0.052 0.000 0.276 79 L C -0.342 176.430 176.870 -0.163 0.000 1.006 79 L CA 0.001 54.696 54.840 -0.241 0.000 0.817 79 L CB 1.473 43.164 42.059 -0.613 0.000 1.272 79 L HN 1.117 nan 8.230 nan 0.000 0.421 80 K N 3.024 123.319 120.400 -0.176 0.000 2.507 80 K HA 0.918 5.207 4.320 -0.052 0.000 0.284 80 K C -0.127 176.385 176.600 -0.145 0.000 1.038 80 K CA -0.546 55.672 56.287 -0.116 0.000 0.903 80 K CB 0.955 33.424 32.500 -0.052 0.000 1.531 80 K HN 1.038 nan 8.250 nan 0.000 0.430 81 G N -0.466 108.273 108.800 -0.102 0.000 2.593 81 G HA2 0.160 4.089 3.960 -0.052 0.000 0.237 81 G HA3 0.160 4.089 3.960 -0.052 0.000 0.237 81 G C 0.593 175.420 174.900 -0.122 0.000 1.312 81 G CA 0.509 45.556 45.100 -0.089 0.000 0.896 81 G HN 1.875 nan 8.290 nan 0.000 0.574 82 G N -0.981 107.775 108.800 -0.073 0.000 2.574 82 G HA2 -0.007 3.922 3.960 -0.052 0.000 0.286 82 G HA3 -0.007 3.922 3.960 -0.052 0.000 0.286 82 G C -0.571 174.323 174.900 -0.010 0.000 1.212 82 G CA 1.502 46.565 45.100 -0.063 0.000 0.979 82 G HN 1.597 nan 8.290 nan 0.000 0.557 83 P HA 0.306 nan 4.420 nan 0.000 0.262 83 P C 0.570 177.827 177.300 -0.071 0.000 1.304 83 P CA 0.164 63.251 63.100 -0.022 0.000 0.859 83 P CB -0.003 31.699 31.700 0.003 0.000 1.310 84 L N 0.425 121.573 121.223 -0.126 0.000 2.379 84 L HA 0.395 4.703 4.340 -0.052 0.000 0.269 84 L C 0.220 177.092 176.870 0.004 0.000 1.084 84 L CA -0.549 54.226 54.840 -0.108 0.000 0.802 84 L CB 0.624 42.509 42.059 -0.290 0.000 1.175 84 L HN -0.219 nan 8.230 nan 0.000 0.448 85 D N 1.951 122.406 120.400 0.091 0.000 2.308 85 D HA 0.562 5.171 4.640 -0.052 0.000 0.242 85 D C 0.340 176.708 176.300 0.114 0.000 1.059 85 D CA 0.188 54.233 54.000 0.074 0.000 0.830 85 D CB 1.950 42.780 40.800 0.049 0.000 1.161 85 D HN 0.778 nan 8.370 nan 0.000 0.494 86 G N 1.822 110.650 108.800 0.047 0.000 2.710 86 G HA2 -0.129 3.799 3.960 -0.052 0.000 0.668 86 G HA3 -0.129 3.799 3.960 -0.052 0.000 0.668 86 G C -0.577 174.356 174.900 0.055 0.000 1.320 86 G CA -0.885 44.209 45.100 -0.009 0.000 0.860 86 G HN 0.468 nan 8.290 nan 0.000 0.538 87 T N 0.610 115.126 114.554 -0.063 0.000 2.824 87 T HA 0.634 4.952 4.350 -0.052 0.000 0.280 87 T C -1.060 173.541 174.700 -0.165 0.000 0.995 87 T CA -0.013 62.063 62.100 -0.040 0.000 1.009 87 T CB 1.323 70.130 68.868 -0.101 0.000 0.955 87 T HN 0.510 nan 8.240 nan 0.000 0.452 88 Y N 1.551 121.743 120.300 -0.179 0.000 2.331 88 Y HA 0.450 4.968 4.550 -0.053 0.000 0.334 88 Y C 0.721 176.518 175.900 -0.172 0.000 0.960 88 Y CA -1.032 56.955 58.100 -0.189 0.000 1.130 88 Y CB 1.271 39.648 38.460 -0.139 0.000 1.164 88 Y HN 0.337 nan 8.280 nan 0.000 0.458 89 R N 2.730 123.051 120.500 -0.299 0.000 2.297 89 R HA 0.360 4.668 4.340 -0.052 0.000 0.308 89 R C -0.857 175.347 176.300 -0.160 0.000 1.029 89 R CA -1.115 54.802 56.100 -0.304 0.000 0.929 89 R CB 1.248 31.129 30.300 -0.699 0.000 1.046 89 R HN 0.557 nan 8.270 nan 0.000 0.461 90 L N 4.177 125.347 121.223 -0.089 0.000 2.455 90 L HA 0.082 4.390 4.340 -0.052 0.000 0.272 90 L C 0.600 177.406 176.870 -0.107 0.000 1.174 90 L CA 0.841 55.469 54.840 -0.353 0.000 0.869 90 L CB 0.566 42.277 42.059 -0.579 0.000 1.130 90 L HN 0.798 nan 8.230 nan 0.000 0.474 91 I N 2.191 122.764 120.570 0.004 0.000 3.565 91 I HA 0.196 4.335 4.170 -0.052 0.000 0.287 91 I C -0.330 175.883 176.117 0.160 0.000 1.193 91 I CA 0.031 61.434 61.300 0.172 0.000 1.402 91 I CB 0.305 38.451 38.000 0.244 0.000 1.284 91 I HN 0.885 nan 8.210 nan 0.000 0.454 92 Q N 0.463 120.330 119.800 0.112 0.000 2.522 92 Q HA 0.400 4.709 4.340 -0.052 0.000 0.285 92 Q C -1.217 174.899 176.000 0.195 0.000 0.982 92 Q CA -0.802 55.103 55.803 0.170 0.000 0.805 92 Q CB 1.424 30.197 28.738 0.058 0.000 1.457 92 Q HN 0.188 nan 8.270 nan 0.000 0.394 93 F N -1.054 118.990 119.950 0.156 0.000 2.593 93 F HA 0.936 5.436 4.527 -0.045 0.000 0.320 93 F C -0.703 175.068 175.800 -0.048 0.000 1.060 93 F CA -0.608 57.378 58.000 -0.022 0.000 0.940 93 F CB 1.954 40.905 39.000 -0.081 0.000 1.268 93 F HN 0.859 nan 8.300 nan 0.000 0.475 94 H N -0.570 118.534 119.070 0.058 0.000 2.981 94 H HA 0.578 5.106 4.556 -0.047 0.000 0.327 94 H C -2.337 172.805 175.328 -0.310 0.000 1.342 94 H CA -1.213 54.725 56.048 -0.183 0.000 1.123 94 H CB 1.447 31.113 29.762 -0.159 0.000 1.851 94 H HN 0.663 nan 8.280 nan 0.000 0.531 95 F N -0.099 119.745 119.950 -0.177 0.000 2.618 95 F HA 0.510 5.001 4.527 -0.059 0.000 0.332 95 F C 0.231 175.997 175.800 -0.057 0.000 1.061 95 F CA -0.653 57.349 58.000 0.004 0.000 0.974 95 F CB 1.734 40.876 39.000 0.237 0.000 1.310 95 F HN 0.420 nan 8.300 nan 0.000 0.491 96 H N 0.037 119.410 119.070 0.505 0.000 2.589 96 H HA 0.361 4.889 4.556 -0.047 0.000 0.351 96 H C -1.505 174.110 175.328 0.479 0.000 1.074 96 H CA -0.876 55.342 56.048 0.284 0.000 1.203 96 H CB 2.104 32.004 29.762 0.229 0.000 1.558 96 H HN 0.811 nan 8.280 nan 0.000 0.522 97 W N 1.721 123.269 121.300 0.414 0.000 3.042 97 W HA 0.683 5.300 4.660 -0.072 0.000 0.342 97 W C -0.909 175.833 176.519 0.372 0.000 1.240 97 W CA -1.308 56.247 57.345 0.351 0.000 1.166 97 W CB 0.534 30.213 29.460 0.365 0.000 1.469 97 W HN 0.694 nan 8.180 nan 0.000 0.579 98 G N -0.247 108.856 108.800 0.506 0.000 2.667 98 G HA2 0.436 4.364 3.960 -0.052 0.000 0.310 98 G HA3 0.436 4.364 3.960 -0.052 0.000 0.310 98 G C 0.169 175.307 174.900 0.397 0.000 1.259 98 G CA -0.438 44.915 45.100 0.422 0.000 1.019 98 G HN 0.961 nan 8.290 nan 0.000 0.496 99 S N -1.481 114.407 115.700 0.313 0.000 2.528 99 S HA 0.288 4.727 4.470 -0.052 0.000 0.219 99 S C 0.635 175.345 174.600 0.182 0.000 0.985 99 S CA 0.122 58.465 58.200 0.239 0.000 0.914 99 S CB -0.324 62.995 63.200 0.198 0.000 0.776 99 S HN 0.311 nan 8.310 nan 0.000 0.526 100 L N 0.419 121.742 121.223 0.167 0.000 2.359 100 L HA 0.499 4.808 4.340 -0.052 0.000 0.256 100 L C -0.107 176.817 176.870 0.091 0.000 1.026 100 L CA -0.907 53.999 54.840 0.109 0.000 0.828 100 L CB 1.422 43.534 42.059 0.089 0.000 1.406 100 L HN -0.209 nan 8.230 nan 0.000 0.413 101 D N 0.928 121.361 120.400 0.054 0.000 2.310 101 D HA -0.059 4.549 4.640 -0.052 0.000 0.212 101 D C 1.647 177.953 176.300 0.010 0.000 0.965 101 D CA 1.156 55.177 54.000 0.035 0.000 0.879 101 D CB 0.119 40.928 40.800 0.016 0.000 0.921 101 D HN 0.795 nan 8.370 nan 0.000 0.510 102 G N -0.054 108.745 108.800 -0.002 0.000 3.088 102 G HA2 0.009 3.937 3.960 -0.052 0.000 0.212 102 G HA3 0.009 3.937 3.960 -0.052 0.000 0.212 102 G C 0.476 175.324 174.900 -0.086 0.000 1.173 102 G CA -0.071 45.001 45.100 -0.047 0.000 0.779 102 G HN 0.336 nan 8.290 nan 0.000 0.540 103 Q N -3.109 116.650 119.800 -0.068 0.000 2.590 103 Q HA 0.596 4.905 4.340 -0.052 0.000 0.295 103 Q C 0.137 176.018 176.000 -0.198 0.000 0.973 103 Q CA -0.403 55.271 55.803 -0.216 0.000 0.768 103 Q CB 1.417 30.053 28.738 -0.170 0.000 1.479 103 Q HN 0.425 nan 8.270 nan 0.000 0.419 104 G N 0.636 109.083 108.800 -0.588 0.000 3.514 104 G HA2 -0.179 3.750 3.960 -0.052 0.000 0.197 104 G HA3 -0.179 3.750 3.960 -0.052 0.000 0.197 104 G C 0.056 174.853 174.900 -0.172 0.000 1.098 104 G CA 0.070 45.021 45.100 -0.249 0.000 0.884 104 G HN 1.196 nan 8.290 nan 0.000 0.433 105 S N 0.660 116.306 115.700 -0.091 0.000 2.584 105 S HA 0.563 5.002 4.470 -0.052 0.000 0.270 105 S C 0.845 175.454 174.600 0.014 0.000 1.346 105 S CA 0.733 59.024 58.200 0.151 0.000 1.018 105 S CB 2.026 65.472 63.200 0.409 0.000 0.899 105 S HN 0.427 nan 8.310 nan 0.000 0.542 106 E N 0.648 120.938 120.200 0.150 0.000 2.065 106 E HA 0.034 4.352 4.350 -0.052 0.000 0.191 106 E C -0.123 176.437 176.600 -0.067 0.000 0.960 106 E CA 0.439 56.857 56.400 0.030 0.000 0.824 106 E CB -0.183 29.480 29.700 -0.060 0.000 0.793 106 E HN 0.776 nan 8.360 nan 0.000 0.459 107 H N 0.682 119.851 119.070 0.166 0.000 2.707 107 H HA 0.117 4.642 4.556 -0.052 0.000 0.359 107 H C 0.082 175.566 175.328 0.260 0.000 1.113 107 H CA 0.427 56.579 56.048 0.174 0.000 1.422 107 H CB 0.876 30.773 29.762 0.225 0.000 1.443 107 H HN 0.044 nan 8.280 nan 0.000 0.591 108 T N -0.968 113.693 114.554 0.179 0.000 2.924 108 T HA 0.614 4.933 4.350 -0.052 0.000 0.291 108 T C -0.753 173.912 174.700 -0.058 0.000 1.045 108 T CA -1.033 61.068 62.100 0.002 0.000 1.015 108 T CB 1.284 70.105 68.868 -0.078 0.000 1.103 108 T HN 0.275 nan 8.240 nan 0.000 0.496 109 V N 2.443 122.267 119.914 -0.150 0.000 2.350 109 V HA 0.346 4.435 4.120 -0.052 0.000 0.285 109 V C -0.500 175.504 176.094 -0.149 0.000 1.014 109 V CA -0.635 61.559 62.300 -0.177 0.000 0.831 109 V CB 0.696 32.450 31.823 -0.115 0.000 1.000 109 V HN 1.111 nan 8.190 nan 0.000 0.433 110 D N 4.683 124.996 120.400 -0.145 0.000 2.708 110 D HA -0.183 4.426 4.640 -0.052 0.000 0.236 110 D C 1.030 177.277 176.300 -0.088 0.000 1.146 110 D CA 0.988 54.934 54.000 -0.089 0.000 0.662 110 D CB -0.494 40.277 40.800 -0.048 0.000 1.059 110 D HN 0.858 nan 8.370 nan 0.000 0.428 111 K N -2.835 117.502 120.400 -0.104 0.000 3.547 111 K HA -0.251 4.038 4.320 -0.052 0.000 0.309 111 K C 0.545 177.059 176.600 -0.143 0.000 1.324 111 K CA 1.130 57.355 56.287 -0.104 0.000 0.988 111 K CB -1.222 31.233 32.500 -0.076 0.000 1.261 111 K HN 0.513 nan 8.250 nan 0.000 0.444 112 K N 2.425 122.713 120.400 -0.188 0.000 2.297 112 K HA 0.147 4.435 4.320 -0.052 0.000 0.286 112 K C -0.331 176.054 176.600 -0.358 0.000 1.053 112 K CA 0.049 56.161 56.287 -0.292 0.000 0.940 112 K CB 0.555 32.837 32.500 -0.364 0.000 1.019 112 K HN -0.000 nan 8.250 nan 0.000 0.475 113 K N 3.307 123.496 120.400 -0.351 0.000 2.156 113 K HA 0.206 4.495 4.320 -0.052 0.000 0.271 113 K C -0.810 175.559 176.600 -0.386 0.000 0.995 113 K CA -0.594 55.508 56.287 -0.308 0.000 0.890 113 K CB 0.925 33.249 32.500 -0.294 0.000 1.073 113 K HN 0.381 nan 8.250 nan 0.000 0.454 114 Y N -0.258 119.942 120.300 -0.167 0.000 2.545 114 Y HA 0.231 4.749 4.550 -0.053 0.000 0.324 114 Y C 1.311 177.204 175.900 -0.011 0.000 1.220 114 Y CA -0.214 57.843 58.100 -0.072 0.000 1.290 114 Y CB 1.178 39.641 38.460 0.004 0.000 1.355 114 Y HN 0.729 nan 8.280 nan 0.000 0.516 115 A N 0.586 123.542 122.820 0.226 0.000 2.014 115 A HA 0.417 4.705 4.320 -0.052 0.000 0.218 115 A C 0.689 178.411 177.584 0.230 0.000 1.163 115 A CA 1.524 53.655 52.037 0.156 0.000 0.652 115 A CB -0.505 18.564 19.000 0.114 0.000 0.808 115 A HN 0.739 nan 8.150 nan 0.000 0.449 116 A N -1.636 121.370 122.820 0.311 0.000 2.564 116 A HA 0.653 4.942 4.320 -0.052 0.000 0.291 116 A C -1.101 176.746 177.584 0.439 0.000 1.102 116 A CA -0.268 52.018 52.037 0.414 0.000 0.660 116 A CB 0.669 19.939 19.000 0.450 0.000 1.283 116 A HN 0.199 nan 8.150 nan 0.000 0.430 117 E N 0.127 120.599 120.200 0.454 0.000 2.278 117 E HA 0.498 4.817 4.350 -0.052 0.000 0.272 117 E C -1.916 174.794 176.600 0.184 0.000 0.890 117 E CA -0.673 55.907 56.400 0.300 0.000 0.770 117 E CB 1.684 31.535 29.700 0.252 0.000 1.212 117 E HN 0.742 nan 8.360 nan 0.000 0.415 118 L N 4.893 126.162 121.223 0.076 0.000 2.305 118 L HA 0.366 4.675 4.340 -0.052 0.000 0.281 118 L C -1.365 175.431 176.870 -0.123 0.000 1.085 118 L CA 0.044 54.723 54.840 -0.267 0.000 0.813 118 L CB 0.691 42.579 42.059 -0.285 0.000 1.157 118 L HN 0.610 nan 8.230 nan 0.000 0.436 119 H N 5.698 124.606 119.070 -0.270 0.000 2.587 119 H HA 0.438 4.962 4.556 -0.053 0.000 0.325 119 H C -0.953 174.253 175.328 -0.204 0.000 1.012 119 H CA -0.897 55.047 56.048 -0.174 0.000 1.213 119 H CB 1.212 30.892 29.762 -0.137 0.000 1.431 119 H HN 0.505 nan 8.280 nan 0.000 0.492 120 L N 4.676 125.932 121.223 0.055 0.000 2.259 120 L HA 0.239 4.548 4.340 -0.052 0.000 0.288 120 L C -0.354 176.515 176.870 -0.002 0.000 1.051 120 L CA -0.675 54.188 54.840 0.037 0.000 0.824 120 L CB 0.901 43.019 42.059 0.099 0.000 1.206 120 L HN 0.362 nan 8.230 nan 0.000 0.429 121 V N 2.859 122.744 119.914 -0.049 0.000 2.432 121 V HA 0.334 4.423 4.120 -0.052 0.000 0.275 121 V C -0.376 175.671 176.094 -0.079 0.000 1.043 121 V CA -0.554 61.768 62.300 0.037 0.000 0.925 121 V CB 0.778 32.710 31.823 0.182 0.000 0.985 121 V HN 0.627 nan 8.190 nan 0.000 0.466 122 H N 3.288 122.458 119.070 0.166 0.000 2.821 122 H HA 0.665 5.191 4.556 -0.050 0.000 0.373 122 H C -0.767 174.781 175.328 0.368 0.000 1.165 122 H CA -0.730 55.433 56.048 0.192 0.000 1.154 122 H CB 1.617 31.446 29.762 0.112 0.000 1.765 122 H HN 0.784 nan 8.280 nan 0.000 0.549 123 W N 1.006 122.532 121.300 0.377 0.000 2.844 123 W HA 0.431 5.059 4.660 -0.053 0.000 0.340 123 W C -0.770 175.750 176.519 0.001 0.000 1.093 123 W CA -0.902 56.592 57.345 0.248 0.000 1.212 123 W CB 1.039 30.660 29.460 0.268 0.000 1.422 123 W HN 0.458 nan 8.180 nan 0.000 0.515 124 N N 3.051 121.720 118.700 -0.052 0.000 2.438 124 N HA 0.011 4.720 4.740 -0.052 0.000 0.267 124 N C 0.648 176.036 175.510 -0.203 0.000 1.222 124 N CA 0.532 53.200 53.050 -0.635 0.000 0.930 124 N CB 0.895 39.060 38.487 -0.537 0.000 1.083 124 N HN 0.538 nan 8.380 nan 0.000 0.476 128 Y N 1.908 122.261 120.300 0.088 0.000 2.490 128 Y HA 0.320 4.839 4.550 -0.052 0.000 0.281 128 Y C 1.928 177.885 175.900 0.095 0.000 1.174 128 Y CA 0.824 58.971 58.100 0.078 0.000 1.295 128 Y CB 0.644 39.126 38.460 0.037 0.000 1.062 128 Y HN 0.483 nan 8.280 nan 0.000 0.522 129 G N 0.544 109.530 108.800 0.309 0.000 2.609 129 G HA2 -0.367 3.562 3.960 -0.052 0.000 0.235 129 G HA3 -0.367 3.562 3.960 -0.052 0.000 0.235 129 G C -0.044 174.890 174.900 0.057 0.000 1.177 129 G CA 0.826 46.063 45.100 0.229 0.000 0.707 129 G HN 0.533 nan 8.290 nan 0.000 0.513 130 D N -2.097 118.152 120.400 -0.251 0.000 2.615 130 D HA 0.567 5.176 4.640 -0.052 0.000 0.267 130 D C 0.573 176.305 176.300 -0.947 0.000 1.236 130 D CA -0.313 53.218 54.000 -0.782 0.000 0.839 130 D CB -0.007 40.589 40.800 -0.339 0.000 1.380 130 D HN 0.241 nan 8.370 nan 0.000 0.433 131 F N 1.007 120.180 119.950 -1.294 0.000 2.095 131 F HA 0.044 4.542 4.527 -0.048 0.000 0.298 131 F C 2.188 177.762 175.800 -0.377 0.000 1.104 131 F CA 2.535 60.017 58.000 -0.864 0.000 1.232 131 F CB -0.475 38.106 39.000 -0.698 0.000 0.987 131 F HN 0.521 nan 8.300 nan 0.000 0.475 132 G N 0.313 108.967 108.800 -0.242 0.000 2.442 132 G HA2 -0.244 3.684 3.960 -0.052 0.000 0.219 132 G HA3 -0.244 3.684 3.960 -0.052 0.000 0.219 132 G C 1.725 176.476 174.900 -0.248 0.000 1.141 132 G CA 0.835 45.818 45.100 -0.195 0.000 0.763 132 G HN 0.206 nan 8.290 nan 0.000 0.554 133 K N 0.794 121.057 120.400 -0.229 0.000 2.116 133 K HA 0.228 4.516 4.320 -0.052 0.000 0.203 133 K C 2.845 179.269 176.600 -0.294 0.000 1.052 133 K CA 0.959 57.133 56.287 -0.188 0.000 0.952 133 K CB -0.841 31.611 32.500 -0.080 0.000 0.729 133 K HN 0.233 nan 8.250 nan 0.000 0.446 134 A N 1.654 124.310 122.820 -0.274 0.000 1.978 134 A HA -0.140 4.148 4.320 -0.052 0.000 0.220 134 A C 2.257 179.606 177.584 -0.393 0.000 1.170 134 A CA 1.999 53.866 52.037 -0.284 0.000 0.636 134 A CB -0.861 18.147 19.000 0.013 0.000 0.810 134 A HN 0.158 nan 8.150 nan 0.000 0.448 135 V N -3.289 116.340 119.914 -0.476 0.000 3.078 135 V HA -0.115 3.973 4.120 -0.052 0.000 0.265 135 V C 1.599 177.531 176.094 -0.269 0.000 1.122 135 V CA 1.709 63.772 62.300 -0.395 0.000 1.141 135 V CB -0.692 30.859 31.823 -0.453 0.000 0.735 135 V HN 0.466 nan 8.190 nan 0.000 0.498 136 Q N 0.336 119.969 119.800 -0.278 0.000 2.403 136 Q HA 0.242 4.551 4.340 -0.052 0.000 0.203 136 Q C 0.199 176.051 176.000 -0.246 0.000 0.932 136 Q CA 0.415 56.087 55.803 -0.219 0.000 0.945 136 Q CB 0.285 28.907 28.738 -0.193 0.000 1.045 136 Q HN 0.726 nan 8.270 nan 0.000 0.511 137 Q N 0.118 119.721 119.800 -0.328 0.000 2.342 137 Q HA 0.265 4.574 4.340 -0.052 0.000 0.267 137 Q C -1.809 174.096 176.000 -0.158 0.000 1.038 137 Q CA -1.962 53.645 55.803 -0.325 0.000 0.832 137 Q CB 1.694 29.980 28.738 -0.753 0.000 1.323 137 Q HN -0.094 nan 8.270 nan 0.000 0.448 138 P HA -0.148 nan 4.420 nan 0.000 0.220 138 P C 0.219 177.538 177.300 0.031 0.000 1.148 138 P CA 1.413 64.508 63.100 -0.008 0.000 0.803 138 P CB 0.357 32.065 31.700 0.013 0.000 0.782 139 D N -1.475 118.973 120.400 0.080 0.000 2.670 139 D HA 0.142 4.750 4.640 -0.052 0.000 0.255 139 D C 1.560 178.026 176.300 0.277 0.000 1.286 139 D CA -0.457 53.650 54.000 0.178 0.000 0.830 139 D CB -0.906 40.022 40.800 0.213 0.000 1.065 139 D HN 0.025 nan 8.370 nan 0.000 0.486 140 G N 0.242 109.117 108.800 0.126 0.000 2.421 140 G HA2 0.108 4.036 3.960 -0.052 0.000 0.217 140 G HA3 0.108 4.036 3.960 -0.052 0.000 0.217 140 G C 0.665 175.723 174.900 0.264 0.000 1.143 140 G CA 0.306 45.484 45.100 0.130 0.000 0.784 140 G HN 0.286 nan 8.290 nan 0.000 0.541 141 L N -0.382 120.982 121.223 0.234 0.000 2.323 141 L HA 0.744 5.053 4.340 -0.052 0.000 0.265 141 L C -0.684 176.266 176.870 0.133 0.000 1.012 141 L CA -1.154 53.849 54.840 0.273 0.000 0.820 141 L CB 2.424 44.528 42.059 0.075 0.000 1.334 141 L HN 0.041 nan 8.230 nan 0.000 0.427 142 A N 1.755 124.601 122.820 0.043 0.000 2.353 142 A HA 0.730 5.019 4.320 -0.052 0.000 0.299 142 A C -1.115 176.336 177.584 -0.222 0.000 1.089 142 A CA -0.428 51.415 52.037 -0.323 0.000 0.736 142 A CB 1.517 20.069 19.000 -0.747 0.000 1.195 142 A HN 0.327 nan 8.150 nan 0.000 0.447 143 V N 3.197 122.823 119.914 -0.480 0.000 2.417 143 V HA 0.398 4.487 4.120 -0.052 0.000 0.291 143 V C -0.489 175.431 176.094 -0.290 0.000 1.024 143 V CA -0.594 61.428 62.300 -0.465 0.000 0.861 143 V CB 1.462 32.630 31.823 -1.091 0.000 0.985 143 V HN 0.809 nan 8.190 nan 0.000 0.436 144 L N 4.868 126.058 121.223 -0.055 0.000 2.260 144 L HA 0.767 5.075 4.340 -0.052 0.000 0.289 144 L C 0.582 177.518 176.870 0.110 0.000 1.057 144 L CA 0.450 55.291 54.840 0.001 0.000 0.811 144 L CB 0.747 42.825 42.059 0.031 0.000 1.184 144 L HN 0.741 nan 8.230 nan 0.000 0.429 145 G N 6.319 115.224 108.800 0.174 0.000 2.379 145 G HA2 0.657 4.585 3.960 -0.052 0.000 0.327 145 G HA3 0.657 4.585 3.960 -0.052 0.000 0.327 145 G C -0.953 173.916 174.900 -0.052 0.000 1.145 145 G CA -0.454 44.790 45.100 0.239 0.000 0.905 145 G HN 0.578 nan 8.290 nan 0.000 0.466 146 I N 1.195 121.705 120.570 -0.099 0.000 2.533 146 I HA 0.332 4.470 4.170 -0.052 0.000 0.290 146 I C -0.939 175.085 176.117 -0.154 0.000 1.056 146 I CA -0.663 60.551 61.300 -0.144 0.000 1.057 146 I CB 2.290 40.276 38.000 -0.023 0.000 1.240 146 I HN 0.234 nan 8.210 nan 0.000 0.423 147 F N 5.449 125.376 119.950 -0.039 0.000 2.375 147 F HA 0.464 4.960 4.527 -0.053 0.000 0.333 147 F C -0.048 175.696 175.800 -0.093 0.000 1.104 147 F CA -0.481 57.413 58.000 -0.178 0.000 1.149 147 F CB 0.863 39.387 39.000 -0.794 0.000 1.190 147 F HN 0.152 nan 8.300 nan 0.000 0.533 148 L N 3.113 124.482 121.223 0.242 0.000 2.341 148 L HA 0.455 4.764 4.340 -0.052 0.000 0.278 148 L C -0.335 176.675 176.870 0.234 0.000 1.005 148 L CA -0.629 54.333 54.840 0.203 0.000 0.818 148 L CB 1.729 43.925 42.059 0.229 0.000 1.259 148 L HN 0.609 nan 8.230 nan 0.000 0.418 149 K N 1.991 122.510 120.400 0.198 0.000 2.281 149 K HA 0.798 5.087 4.320 -0.052 0.000 0.242 149 K C -1.259 175.402 176.600 0.102 0.000 0.971 149 K CA -0.906 55.511 56.287 0.216 0.000 0.834 149 K CB 1.975 34.627 32.500 0.252 0.000 1.181 149 K HN 0.183 nan 8.250 nan 0.000 0.435 150 V N 1.589 121.543 119.914 0.066 0.000 2.432 150 V HA 0.489 4.577 4.120 -0.052 0.000 0.275 150 V C 0.498 176.605 176.094 0.021 0.000 1.043 150 V CA 0.632 62.944 62.300 0.020 0.000 0.925 150 V CB 0.379 32.203 31.823 0.001 0.000 0.985 150 V HN 1.103 nan 8.190 nan 0.000 0.466 151 G N 3.484 112.292 108.800 0.012 0.000 3.218 151 G HA2 0.202 4.130 3.960 -0.052 0.000 0.143 151 G HA3 0.202 4.130 3.960 -0.052 0.000 0.143 151 G C -0.215 174.689 174.900 0.006 0.000 1.220 151 G CA -0.159 44.949 45.100 0.014 0.000 1.382 151 G HN 0.519 nan 8.290 nan 0.000 0.682 152 S N 0.898 116.605 115.700 0.012 0.000 2.572 152 S HA 0.569 5.007 4.470 -0.052 0.000 0.279 152 S C 0.727 175.332 174.600 0.009 0.000 1.341 152 S CA 0.220 58.427 58.200 0.011 0.000 1.043 152 S CB 1.109 64.319 63.200 0.016 0.000 0.887 152 S HN 1.105 nan 8.310 nan 0.000 0.516 153 A N 2.190 125.013 122.820 0.006 0.000 2.425 153 A HA 0.423 4.711 4.320 -0.052 0.000 0.242 153 A C 0.147 177.747 177.584 0.026 0.000 1.077 153 A CA -0.158 51.883 52.037 0.007 0.000 0.781 153 A CB 0.103 19.108 19.000 0.008 0.000 1.020 153 A HN 0.581 nan 8.150 nan 0.000 0.494 154 K N 2.582 123.005 120.400 0.038 0.000 2.347 154 K HA 0.452 4.741 4.320 -0.052 0.000 0.262 154 K C -2.280 174.371 176.600 0.084 0.000 1.052 154 K CA -2.224 54.102 56.287 0.065 0.000 0.946 154 K CB 1.106 33.659 32.500 0.090 0.000 1.220 154 K HN 0.278 nan 8.250 nan 0.000 0.450 155 P HA -0.176 nan 4.420 nan 0.000 0.215 155 P C 0.971 178.343 177.300 0.121 0.000 1.163 155 P CA 1.484 64.632 63.100 0.079 0.000 0.894 155 P CB 0.193 31.927 31.700 0.056 0.000 0.791 156 G N -0.785 108.093 108.800 0.130 0.000 2.498 156 G HA2 -0.218 3.711 3.960 -0.052 0.000 0.219 156 G HA3 -0.218 3.711 3.960 -0.052 0.000 0.219 156 G C 1.339 176.454 174.900 0.359 0.000 1.119 156 G CA 0.309 45.518 45.100 0.181 0.000 0.766 156 G HN 0.244 nan 8.290 nan 0.000 0.552 157 L N -0.252 121.154 121.223 0.304 0.000 2.446 157 L HA 0.275 4.584 4.340 -0.052 0.000 0.219 157 L C 2.522 179.560 176.870 0.281 0.000 1.116 157 L CA 1.116 56.166 54.840 0.351 0.000 0.844 157 L CB -0.122 42.091 42.059 0.256 0.000 0.970 157 L HN 0.180 nan 8.230 nan 0.000 0.457 158 Q N 0.255 120.184 119.800 0.215 0.000 2.152 158 Q HA -0.254 4.054 4.340 -0.052 0.000 0.206 158 Q C 2.158 178.263 176.000 0.175 0.000 0.985 158 Q CA 1.907 57.802 55.803 0.153 0.000 0.863 158 Q CB -0.100 28.704 28.738 0.110 0.000 0.904 158 Q HN 0.449 nan 8.270 nan 0.000 0.422 159 K N -1.253 119.312 120.400 0.276 0.000 2.147 159 K HA -0.093 4.196 4.320 -0.052 0.000 0.205 159 K C 1.845 178.613 176.600 0.281 0.000 1.049 159 K CA 1.233 57.704 56.287 0.307 0.000 0.936 159 K CB 0.045 32.798 32.500 0.423 0.000 0.722 159 K HN 0.076 nan 8.250 nan 0.000 0.446 160 V N 0.272 120.300 119.914 0.190 0.000 2.379 160 V HA -0.188 3.901 4.120 -0.052 0.000 0.245 160 V C 2.119 178.109 176.094 -0.173 0.000 1.044 160 V CA 1.254 63.497 62.300 -0.096 0.000 1.036 160 V CB -0.114 31.704 31.823 -0.008 0.000 0.664 160 V HN 0.067 nan 8.190 nan 0.000 0.453 161 V N 0.345 120.240 119.914 -0.032 0.000 2.332 161 V HA -0.282 3.807 4.120 -0.052 0.000 0.248 161 V C 2.244 178.277 176.094 -0.102 0.000 1.055 161 V CA 2.265 64.529 62.300 -0.060 0.000 1.038 161 V CB -0.678 31.156 31.823 0.019 0.000 0.651 161 V HN 0.558 nan 8.190 nan 0.000 0.450 162 D N -0.674 119.701 120.400 -0.041 0.000 2.264 162 D HA -0.102 4.506 4.640 -0.052 0.000 0.208 162 D C 1.899 178.160 176.300 -0.065 0.000 0.966 162 D CA 1.044 55.025 54.000 -0.032 0.000 0.864 162 D CB 0.026 40.839 40.800 0.023 0.000 0.933 162 D HN 0.374 nan 8.370 nan 0.000 0.499 163 V N 0.472 120.319 119.914 -0.113 0.000 3.406 163 V HA -0.005 4.084 4.120 -0.052 0.000 0.263 163 V C 2.080 178.023 176.094 -0.253 0.000 1.172 163 V CA 0.324 62.533 62.300 -0.151 0.000 1.140 163 V CB -0.161 31.573 31.823 -0.148 0.000 0.784 163 V HN 0.128 nan 8.190 nan 0.000 0.467 164 L N -0.280 120.744 121.223 -0.331 0.000 2.043 164 L HA -0.217 4.092 4.340 -0.052 0.000 0.212 164 L C 2.367 179.096 176.870 -0.236 0.000 1.075 164 L CA 2.064 56.673 54.840 -0.384 0.000 0.752 164 L CB -0.895 40.892 42.059 -0.454 0.000 0.891 164 L HN 0.318 nan 8.230 nan 0.000 0.432 165 D N -0.142 120.160 120.400 -0.164 0.000 2.190 165 D HA -0.176 4.433 4.640 -0.052 0.000 0.200 165 D C 2.309 178.548 176.300 -0.100 0.000 0.992 165 D CA 1.801 55.735 54.000 -0.110 0.000 0.854 165 D CB 0.004 40.757 40.800 -0.079 0.000 0.936 165 D HN 0.389 nan 8.370 nan 0.000 0.462 166 S N -0.048 115.586 115.700 -0.110 0.000 2.603 166 S HA -0.031 4.408 4.470 -0.052 0.000 0.220 166 S C 1.367 175.906 174.600 -0.101 0.000 0.967 166 S CA -0.143 58.003 58.200 -0.090 0.000 0.920 166 S CB -0.444 62.713 63.200 -0.073 0.000 0.773 166 S HN 0.432 nan 8.310 nan 0.000 0.529 167 I N -2.666 117.822 120.570 -0.136 0.000 3.083 167 I HA 0.505 4.644 4.170 -0.052 0.000 0.336 167 I C 0.964 177.014 176.117 -0.110 0.000 1.497 167 I CA -0.770 60.455 61.300 -0.125 0.000 0.936 167 I CB 0.382 38.283 38.000 -0.165 0.000 1.671 167 I HN -0.053 nan 8.210 nan 0.000 0.535 168 K N 1.793 122.138 120.400 -0.092 0.000 2.103 168 K HA -0.076 4.213 4.320 -0.052 0.000 0.207 168 K C 0.801 177.372 176.600 -0.048 0.000 1.048 168 K CA 1.987 58.230 56.287 -0.074 0.000 0.930 168 K CB 0.083 32.548 32.500 -0.058 0.000 0.716 168 K HN 0.716 nan 8.250 nan 0.000 0.444 169 T N -1.910 112.621 114.554 -0.038 0.000 2.932 169 T HA 0.237 4.556 4.350 -0.052 0.000 0.289 169 T C -0.702 173.983 174.700 -0.025 0.000 1.039 169 T CA -1.118 60.968 62.100 -0.022 0.000 1.024 169 T CB 1.802 70.661 68.868 -0.015 0.000 1.090 169 T HN 0.076 nan 8.240 nan 0.000 0.496 170 K N 0.295 120.682 120.400 -0.021 0.000 2.504 170 K HA 0.269 4.558 4.320 -0.052 0.000 0.278 170 K C 1.393 177.971 176.600 -0.037 0.000 1.025 170 K CA 1.437 57.701 56.287 -0.039 0.000 1.093 170 K CB -0.729 31.739 32.500 -0.053 0.000 0.873 170 K HN 1.159 nan 8.250 nan 0.000 0.483 171 G N 3.266 112.043 108.800 -0.039 0.000 2.213 171 G HA2 -0.239 3.690 3.960 -0.052 0.000 0.236 171 G HA3 -0.239 3.690 3.960 -0.052 0.000 0.236 171 G C -0.253 174.628 174.900 -0.031 0.000 0.991 171 G CA -0.025 45.056 45.100 -0.031 0.000 0.629 171 G HN 0.599 nan 8.290 nan 0.000 0.517 172 K N 1.216 121.595 120.400 -0.035 0.000 2.237 172 K HA 0.545 4.834 4.320 -0.052 0.000 0.270 172 K C 0.414 176.984 176.600 -0.049 0.000 1.015 172 K CA 0.635 56.897 56.287 -0.041 0.000 0.949 172 K CB 1.356 33.827 32.500 -0.048 0.000 0.976 172 K HN 0.615 nan 8.250 nan 0.000 0.472 173 S N -0.309 115.361 115.700 -0.049 0.000 2.627 173 S HA 0.828 5.267 4.470 -0.052 0.000 0.283 173 S C -1.387 173.181 174.600 -0.054 0.000 1.127 173 S CA -0.979 57.187 58.200 -0.057 0.000 0.863 173 S CB 2.199 65.372 63.200 -0.044 0.000 1.121 173 S HN 0.684 nan 8.310 nan 0.000 0.479 174 A N 1.060 123.847 122.820 -0.055 0.000 2.547 174 A HA 0.652 4.941 4.320 -0.052 0.000 0.297 174 A C -1.366 176.228 177.584 0.017 0.000 1.056 174 A CA -0.809 51.212 52.037 -0.026 0.000 0.688 174 A CB 0.960 19.933 19.000 -0.044 0.000 1.282 174 A HN 0.791 nan 8.150 nan 0.000 0.400 175 D N 0.421 120.841 120.400 0.033 0.000 2.472 175 D HA 0.308 4.916 4.640 -0.052 0.000 0.237 175 D C -1.005 175.382 176.300 0.146 0.000 1.141 175 D CA 1.375 55.404 54.000 0.048 0.000 0.875 175 D CB 0.610 41.420 40.800 0.016 0.000 1.192 175 D HN 0.374 nan 8.370 nan 0.000 0.450 176 F N 1.506 121.401 119.950 -0.092 0.000 2.946 176 F HA 0.072 4.575 4.527 -0.041 0.000 0.375 176 F C -0.270 175.479 175.800 -0.084 0.000 1.320 176 F CA -0.514 57.426 58.000 -0.100 0.000 1.181 176 F CB 0.411 39.313 39.000 -0.163 0.000 2.051 176 F HN 0.122 nan 8.300 nan 0.000 0.622 177 T N -1.127 113.266 114.554 -0.268 0.000 2.927 177 T HA 0.380 4.699 4.350 -0.052 0.000 0.281 177 T C 0.410 174.967 174.700 -0.238 0.000 0.998 177 T CA -0.147 61.833 62.100 -0.201 0.000 1.019 177 T CB 1.321 70.130 68.868 -0.099 0.000 1.061 177 T HN 0.490 nan 8.240 nan 0.000 0.518 178 N N -1.287 117.338 118.700 -0.126 0.000 2.725 178 N HA -0.184 4.524 4.740 -0.052 0.000 0.249 178 N C -1.002 174.470 175.510 -0.064 0.000 1.103 178 N CA 0.516 53.520 53.050 -0.077 0.000 0.707 178 N CB -1.829 36.616 38.487 -0.070 0.000 1.043 178 N HN 0.638 nan 8.380 nan 0.000 0.553 179 F N 1.541 121.365 119.950 -0.210 0.000 2.404 179 F HA 0.375 4.876 4.527 -0.044 0.000 0.345 179 F C 0.188 176.071 175.800 0.138 0.000 1.110 179 F CA -1.134 56.815 58.000 -0.086 0.000 1.130 179 F CB 0.841 39.795 39.000 -0.075 0.000 1.129 179 F HN -0.027 nan 8.300 nan 0.000 0.500 180 D N 8.352 128.351 120.400 -0.667 0.000 2.373 180 D HA 0.292 4.901 4.640 -0.052 0.000 0.227 180 D C -1.870 174.120 176.300 -0.517 0.000 1.091 180 D CA -2.517 51.263 54.000 -0.367 0.000 0.840 180 D CB 1.728 42.393 40.800 -0.225 0.000 1.060 180 D HN 0.296 nan 8.370 nan 0.000 0.502 181 P HA -0.023 nan 4.420 nan 0.000 0.237 181 P C 0.923 178.258 177.300 0.058 0.000 1.178 181 P CA 0.249 63.372 63.100 0.038 0.000 0.766 181 P CB 0.398 32.124 31.700 0.043 0.000 0.876 182 R N -0.150 120.388 120.500 0.063 0.000 2.189 182 R HA 0.008 4.317 4.340 -0.052 0.000 0.223 182 R C 2.403 178.712 176.300 0.014 0.000 1.092 182 R CA 1.190 57.338 56.100 0.079 0.000 0.989 182 R CB -0.892 29.438 30.300 0.050 0.000 0.876 182 R HN 0.233 nan 8.270 nan 0.000 0.457 183 G N 0.359 109.132 108.800 -0.044 0.000 2.776 183 G HA2 -0.088 3.840 3.960 -0.052 0.000 0.209 183 G HA3 -0.088 3.840 3.960 -0.052 0.000 0.209 183 G C 1.107 176.043 174.900 0.060 0.000 1.145 183 G CA 0.125 45.221 45.100 -0.008 0.000 0.791 183 G HN 0.178 nan 8.290 nan 0.000 0.530 184 L N -0.032 121.231 121.223 0.067 0.000 2.640 184 L HA 0.399 4.708 4.340 -0.052 0.000 0.230 184 L C 0.377 177.278 176.870 0.052 0.000 1.123 184 L CA -0.207 54.683 54.840 0.084 0.000 0.900 184 L CB 0.137 42.222 42.059 0.043 0.000 1.146 184 L HN 0.032 nan 8.230 nan 0.000 0.484 185 L N 1.771 123.017 121.223 0.038 0.000 2.334 185 L HA 0.390 4.698 4.340 -0.052 0.000 0.277 185 L C -1.790 175.087 176.870 0.011 0.000 1.075 185 L CA -1.864 52.986 54.840 0.017 0.000 0.804 185 L CB 0.644 42.702 42.059 -0.002 0.000 1.174 185 L HN -0.130 nan 8.230 nan 0.000 0.438 186 P HA 0.034 nan 4.420 nan 0.000 0.277 186 P C 0.194 177.483 177.300 -0.017 0.000 1.276 186 P CA -0.380 62.718 63.100 -0.002 0.000 0.788 186 P CB 0.992 32.689 31.700 -0.005 0.000 1.114 187 E N -0.291 119.897 120.200 -0.021 0.000 2.072 187 E HA -0.077 4.242 4.350 -0.052 0.000 0.191 187 E C 0.504 177.078 176.600 -0.043 0.000 0.985 187 E CA 0.629 57.011 56.400 -0.029 0.000 0.801 187 E CB 0.002 29.687 29.700 -0.025 0.000 0.750 187 E HN 0.370 nan 8.360 nan 0.000 0.452 188 S N -0.379 115.286 115.700 -0.057 0.000 2.541 188 S HA 0.271 4.710 4.470 -0.052 0.000 0.283 188 S C 0.453 175.009 174.600 -0.073 0.000 1.196 188 S CA -0.635 57.519 58.200 -0.078 0.000 1.062 188 S CB 0.990 64.117 63.200 -0.122 0.000 1.009 188 S HN 0.281 nan 8.310 nan 0.000 0.502 189 L N 2.754 123.943 121.223 -0.057 0.000 2.741 189 L HA 0.315 4.624 4.340 -0.052 0.000 0.237 189 L C -0.101 176.797 176.870 0.048 0.000 1.178 189 L CA -0.299 54.530 54.840 -0.018 0.000 0.973 189 L CB -0.100 41.947 42.059 -0.022 0.000 1.255 189 L HN 0.517 nan 8.230 nan 0.000 0.498 190 D N 1.195 121.548 120.400 -0.078 0.000 2.443 190 D HA 0.190 4.799 4.640 -0.052 0.000 0.239 190 D C -0.388 175.840 176.300 -0.120 0.000 1.136 190 D CA 0.779 54.676 54.000 -0.171 0.000 0.879 190 D CB 0.602 41.081 40.800 -0.536 0.000 1.195 190 D HN 0.138 nan 8.370 nan 0.000 0.443 191 Y N -1.289 118.960 120.300 -0.086 0.000 2.689 191 Y HA 0.645 5.164 4.550 -0.051 0.000 0.333 191 Y C -1.298 174.580 175.900 -0.037 0.000 1.190 191 Y CA -1.456 56.585 58.100 -0.099 0.000 1.063 191 Y CB 1.056 39.513 38.460 -0.005 0.000 1.294 191 Y HN 0.225 nan 8.280 nan 0.000 0.466 192 W N 0.426 121.991 121.300 0.442 0.000 2.706 192 W HA 0.633 5.261 4.660 -0.053 0.000 0.346 192 W C -0.847 175.928 176.519 0.426 0.000 1.071 192 W CA -0.788 56.750 57.345 0.323 0.000 1.206 192 W CB 2.254 31.866 29.460 0.253 0.000 1.413 192 W HN 0.677 nan 8.180 nan 0.000 0.542 193 T N 2.312 117.225 114.554 0.598 0.000 2.933 193 T HA 0.630 4.949 4.350 -0.052 0.000 0.305 193 T C -1.719 173.236 174.700 0.425 0.000 1.092 193 T CA -0.232 62.132 62.100 0.440 0.000 1.008 193 T CB 1.238 70.319 68.868 0.354 0.000 1.102 193 T HN 0.330 nan 8.240 nan 0.000 0.469 194 Y N 2.280 122.707 120.300 0.211 0.000 2.624 194 Y HA 0.793 5.311 4.550 -0.053 0.000 0.334 194 Y C -3.280 172.741 175.900 0.202 0.000 1.155 194 Y CA -2.608 55.595 58.100 0.172 0.000 1.046 194 Y CB 0.716 39.260 38.460 0.140 0.000 1.316 194 Y HN 0.393 nan 8.280 nan 0.000 0.457 195 P HA 0.558 nan 4.420 nan 0.000 0.286 195 P C -0.472 176.871 177.300 0.071 0.000 1.269 195 P CA 0.311 63.424 63.100 0.022 0.000 0.787 195 P CB 1.967 33.722 31.700 0.092 0.000 0.920 196 G N 1.401 110.245 108.800 0.073 0.000 2.846 196 G HA2 0.629 4.557 3.960 -0.052 0.000 0.299 196 G HA3 0.629 4.557 3.960 -0.052 0.000 0.299 196 G C -1.096 173.962 174.900 0.264 0.000 1.242 196 G CA -0.439 44.823 45.100 0.270 0.000 0.800 196 G HN 0.643 nan 8.290 nan 0.000 0.538 197 S N -1.410 114.517 115.700 0.378 0.000 2.704 197 S HA 0.760 5.199 4.470 -0.052 0.000 0.296 197 S C -0.310 174.505 174.600 0.357 0.000 1.138 197 S CA -0.769 57.587 58.200 0.259 0.000 0.875 197 S CB 1.216 64.525 63.200 0.182 0.000 1.151 197 S HN 0.623 nan 8.310 nan 0.000 0.500 198 L N 1.244 122.578 121.223 0.184 0.000 2.473 198 L HA 0.254 4.563 4.340 -0.052 0.000 0.268 198 L C 1.832 178.831 176.870 0.216 0.000 1.215 198 L CA 0.129 55.088 54.840 0.199 0.000 0.823 198 L CB 0.630 42.719 42.059 0.051 0.000 1.099 198 L HN 1.105 nan 8.230 nan 0.000 0.483 199 T N -3.791 110.927 114.554 0.274 0.000 3.086 199 T HA 0.089 4.408 4.350 -0.052 0.000 0.250 199 T C 0.493 175.289 174.700 0.159 0.000 1.074 199 T CA 0.162 62.404 62.100 0.237 0.000 0.988 199 T CB -0.225 68.787 68.868 0.241 0.000 0.988 199 T HN 0.733 nan 8.240 nan 0.000 0.530 200 T N -0.931 113.574 114.554 -0.080 0.000 2.916 200 T HA 0.659 4.977 4.350 -0.052 0.000 0.292 200 T C -3.337 170.789 174.700 -0.957 0.000 1.064 200 T CA -2.466 59.233 62.100 -0.668 0.000 1.011 200 T CB 1.520 70.105 68.868 -0.472 0.000 1.152 200 T HN -0.226 nan 8.240 nan 0.000 0.510 201 P HA 0.135 nan 4.420 nan 0.000 0.265 201 P C -1.714 174.953 177.300 -1.055 0.000 1.187 201 P CA -0.985 61.055 63.100 -1.767 0.000 0.766 201 P CB 0.048 30.041 31.700 -2.843 0.000 0.820 202 P HA 0.099 nan 4.420 nan 0.000 0.255 202 P C 0.126 177.196 177.300 -0.385 0.000 1.301 202 P CA 0.145 62.848 63.100 -0.661 0.000 0.817 202 P CB -0.098 31.468 31.700 -0.224 0.000 1.259 203 L N -2.254 118.752 121.223 -0.361 0.000 3.839 203 L HA -0.208 4.101 4.340 -0.052 0.000 0.416 203 L C 0.343 177.185 176.870 -0.045 0.000 1.195 203 L CA 0.116 54.865 54.840 -0.152 0.000 0.946 203 L CB -2.131 39.854 42.059 -0.123 0.000 1.891 203 L HN 0.125 nan 8.230 nan 0.000 0.963 204 L N 0.766 121.955 121.223 -0.056 0.000 2.490 204 L HA 0.022 4.331 4.340 -0.052 0.000 0.274 204 L C 1.260 178.132 176.870 0.003 0.000 1.201 204 L CA 0.363 55.186 54.840 -0.030 0.000 0.869 204 L CB 0.258 42.277 42.059 -0.067 0.000 1.123 204 L HN 0.173 nan 8.230 nan 0.000 0.484 205 E N 2.692 122.901 120.200 0.015 0.000 1.979 205 E HA 0.060 4.379 4.350 -0.052 0.000 0.285 205 E C 0.222 176.828 176.600 0.011 0.000 1.188 205 E CA -0.245 56.179 56.400 0.041 0.000 1.214 205 E CB 0.057 29.788 29.700 0.051 0.000 1.210 205 E HN 0.709 nan 8.360 nan 0.000 0.477 206 C N -1.020 118.274 119.300 -0.010 0.000 3.115 206 C HA 0.416 4.845 4.460 -0.052 0.000 0.277 206 C C 0.397 175.364 174.990 -0.039 0.000 1.460 206 C CA -0.689 58.306 59.018 -0.039 0.000 1.789 206 C CB -1.052 26.632 27.740 -0.093 0.000 2.674 206 C HN 0.129 nan 8.230 nan 0.000 0.582 207 V N 1.730 121.611 119.914 -0.054 0.000 2.459 207 V HA 0.478 4.567 4.120 -0.052 0.000 0.295 207 V C 0.094 176.068 176.094 -0.200 0.000 1.029 207 V CA 0.260 62.448 62.300 -0.185 0.000 0.874 207 V CB 1.768 33.367 31.823 -0.374 0.000 0.985 207 V HN 0.427 nan 8.190 nan 0.000 0.438 208 T N 4.376 118.776 114.554 -0.257 0.000 2.762 208 T HA 0.310 4.629 4.350 -0.052 0.000 0.303 208 T C -0.531 173.951 174.700 -0.362 0.000 0.977 208 T CA -0.056 61.902 62.100 -0.237 0.000 0.961 208 T CB 0.057 68.798 68.868 -0.213 0.000 0.944 208 T HN 0.564 nan 8.240 nan 0.000 0.481 209 W N 3.511 124.587 121.300 -0.373 0.000 2.272 209 W HA 0.546 5.173 4.660 -0.056 0.000 0.318 209 W C 0.051 176.440 176.519 -0.216 0.000 1.255 209 W CA -0.770 56.373 57.345 -0.337 0.000 1.200 209 W CB 0.539 29.673 29.460 -0.544 0.000 1.170 209 W HN 0.458 nan 8.180 nan 0.000 0.549 210 I N 4.499 125.108 120.570 0.064 0.000 2.466 210 I HA 0.188 4.326 4.170 -0.052 0.000 0.279 210 I C -0.820 175.370 176.117 0.122 0.000 1.033 210 I CA -0.850 60.451 61.300 0.002 0.000 1.123 210 I CB 0.833 38.659 38.000 -0.289 0.000 1.237 210 I HN -0.083 nan 8.210 nan 0.000 0.460 211 V N 7.019 127.083 119.914 0.250 0.000 2.333 211 V HA 0.348 4.437 4.120 -0.052 0.000 0.274 211 V C 0.390 176.660 176.094 0.292 0.000 1.028 211 V CA -0.565 61.863 62.300 0.213 0.000 0.851 211 V CB 1.376 33.301 31.823 0.170 0.000 1.000 211 V HN 0.494 nan 8.190 nan 0.000 0.456 212 L N 4.540 125.832 121.223 0.117 0.000 2.416 212 L HA 0.269 4.577 4.340 -0.052 0.000 0.272 212 L C 1.670 178.616 176.870 0.126 0.000 1.161 212 L CA -0.046 54.840 54.840 0.076 0.000 0.845 212 L CB 0.427 42.489 42.059 0.006 0.000 1.119 212 L HN 0.686 nan 8.230 nan 0.000 0.464 213 K N 2.411 122.729 120.400 -0.136 0.000 2.097 213 K HA -0.072 4.217 4.320 -0.052 0.000 0.205 213 K C 0.651 177.258 176.600 0.012 0.000 1.050 213 K CA 0.945 57.099 56.287 -0.223 0.000 0.938 213 K CB 0.274 32.268 32.500 -0.842 0.000 0.718 213 K HN 0.633 nan 8.250 nan 0.000 0.442 214 E N 1.942 122.115 120.200 -0.045 0.000 2.167 214 E HA 0.190 4.509 4.350 -0.052 0.000 0.284 214 E C -2.437 174.188 176.600 0.043 0.000 1.016 214 E CA -2.899 53.498 56.400 -0.006 0.000 0.817 214 E CB 1.175 30.844 29.700 -0.053 0.000 1.080 214 E HN 0.107 nan 8.360 nan 0.000 0.397 215 P HA 0.192 nan 4.420 nan 0.000 0.276 215 P C -0.429 176.901 177.300 0.050 0.000 1.252 215 P CA -0.287 62.834 63.100 0.035 0.000 0.802 215 P CB 0.572 32.238 31.700 -0.058 0.000 1.035 216 I N -2.767 117.843 120.570 0.068 0.000 2.577 216 I HA 0.591 4.730 4.170 -0.052 0.000 0.305 216 I C -0.276 175.890 176.117 0.082 0.000 0.986 216 I CA -0.645 60.698 61.300 0.072 0.000 1.189 216 I CB 1.736 39.788 38.000 0.086 0.000 1.355 216 I HN 0.030 nan 8.210 nan 0.000 0.476 217 S N 3.118 118.859 115.700 0.068 0.000 2.525 217 S HA 0.698 5.137 4.470 -0.052 0.000 0.290 217 S C -0.299 174.327 174.600 0.044 0.000 1.152 217 S CA -0.647 57.589 58.200 0.059 0.000 1.072 217 S CB 1.768 64.995 63.200 0.045 0.000 1.027 217 S HN 0.653 nan 8.310 nan 0.000 0.500 218 V N 0.604 120.530 119.914 0.020 0.000 2.962 218 V HA 0.892 4.980 4.120 -0.052 0.000 0.313 218 V C -0.005 176.063 176.094 -0.043 0.000 1.099 218 V CA -1.046 61.239 62.300 -0.024 0.000 0.971 218 V CB 1.599 33.374 31.823 -0.080 0.000 1.028 218 V HN 0.862 nan 8.190 nan 0.000 0.430 219 S N 1.369 117.035 115.700 -0.057 0.000 2.652 219 S HA 0.334 4.773 4.470 -0.052 0.000 0.270 219 S C 1.363 175.909 174.600 -0.090 0.000 1.243 219 S CA 0.383 58.550 58.200 -0.054 0.000 0.999 219 S CB 1.297 64.474 63.200 -0.038 0.000 0.973 219 S HN 1.470 nan 8.310 nan 0.000 0.544 220 S N 0.635 116.295 115.700 -0.067 0.000 2.383 220 S HA -0.157 4.281 4.470 -0.052 0.000 0.229 220 S C 1.530 176.073 174.600 -0.095 0.000 1.030 220 S CA 1.808 59.964 58.200 -0.074 0.000 1.002 220 S CB -0.860 62.314 63.200 -0.042 0.000 0.829 220 S HN 0.797 nan 8.310 nan 0.000 0.467 221 E N 1.097 121.250 120.200 -0.078 0.000 2.106 221 E HA -0.102 4.217 4.350 -0.052 0.000 0.192 221 E C 2.362 178.892 176.600 -0.116 0.000 0.984 221 E CA 1.218 57.572 56.400 -0.077 0.000 0.806 221 E CB -0.236 29.433 29.700 -0.051 0.000 0.750 221 E HN 0.642 nan 8.360 nan 0.000 0.458 222 Q N 0.040 119.752 119.800 -0.147 0.000 2.046 222 Q HA -0.101 4.208 4.340 -0.052 0.000 0.200 222 Q C 2.270 178.017 176.000 -0.422 0.000 0.975 222 Q CA 1.507 57.181 55.803 -0.215 0.000 0.836 222 Q CB -0.094 28.532 28.738 -0.187 0.000 0.896 222 Q HN 0.182 nan 8.270 nan 0.000 0.428 223 V N 1.322 120.943 119.914 -0.490 0.000 2.515 223 V HA -0.232 3.856 4.120 -0.052 0.000 0.250 223 V C 2.201 178.057 176.094 -0.396 0.000 1.058 223 V CA 1.278 63.167 62.300 -0.686 0.000 1.064 223 V CB -0.529 31.048 31.823 -0.410 0.000 0.675 223 V HN 0.338 nan 8.190 nan 0.000 0.461 224 L N -0.345 120.748 121.223 -0.217 0.000 2.042 224 L HA -0.232 4.077 4.340 -0.052 0.000 0.210 224 L C 2.609 179.423 176.870 -0.093 0.000 1.076 224 L CA 1.787 56.561 54.840 -0.110 0.000 0.749 224 L CB -0.548 41.468 42.059 -0.071 0.000 0.893 224 L HN 0.295 nan 8.230 nan 0.000 0.432 225 K N -0.843 119.495 120.400 -0.104 0.000 2.209 225 K HA -0.152 4.137 4.320 -0.052 0.000 0.204 225 K C 2.007 178.586 176.600 -0.035 0.000 1.048 225 K CA 1.060 57.310 56.287 -0.060 0.000 0.940 225 K CB -0.119 32.348 32.500 -0.055 0.000 0.729 225 K HN 0.112 nan 8.250 nan 0.000 0.451 226 F N 1.379 121.081 119.950 -0.413 0.000 2.134 226 F HA -0.091 4.412 4.527 -0.040 0.000 0.299 226 F C 1.934 177.487 175.800 -0.412 0.000 1.097 226 F CA 1.094 58.676 58.000 -0.696 0.000 1.264 226 F CB -0.656 37.523 39.000 -1.368 0.000 1.001 226 F HN -0.066 nan 8.300 nan 0.000 0.479 227 R N 0.418 120.911 120.500 -0.011 0.000 2.357 227 R HA -0.070 4.238 4.340 -0.052 0.000 0.202 227 R C 1.503 177.863 176.300 0.099 0.000 1.047 227 R CA 0.495 56.699 56.100 0.174 0.000 1.034 227 R CB -0.257 30.133 30.300 0.149 0.000 0.875 227 R HN 0.322 nan 8.270 nan 0.000 0.473 228 K N 0.282 120.698 120.400 0.028 0.000 2.393 228 K HA 0.138 4.427 4.320 -0.052 0.000 0.193 228 K C 0.559 177.150 176.600 -0.015 0.000 1.026 228 K CA 0.090 56.377 56.287 -0.001 0.000 1.064 228 K CB 0.365 32.849 32.500 -0.027 0.000 0.833 228 K HN 0.092 nan 8.250 nan 0.000 0.521 229 L N 1.417 122.637 121.223 -0.005 0.000 2.472 229 L HA 0.049 4.358 4.340 -0.052 0.000 0.260 229 L C 0.071 176.914 176.870 -0.044 0.000 1.209 229 L CA 0.025 54.854 54.840 -0.018 0.000 0.817 229 L CB 0.372 42.453 42.059 0.037 0.000 1.106 229 L HN 0.128 nan 8.230 nan 0.000 0.479 230 N N -0.559 118.109 118.700 -0.054 0.000 2.272 230 N HA 0.290 4.999 4.740 -0.052 0.000 0.305 230 N C -0.142 175.339 175.510 -0.049 0.000 1.103 230 N CA -0.742 52.270 53.050 -0.063 0.000 0.791 230 N CB 1.739 40.224 38.487 -0.004 0.000 1.356 230 N HN 0.330 nan 8.380 nan 0.000 0.486 231 F N 0.428 120.393 119.950 0.025 0.000 2.234 231 F HA -0.015 4.459 4.527 -0.089 0.000 0.296 231 F C 1.634 177.396 175.800 -0.063 0.000 1.089 231 F CA 0.273 58.257 58.000 -0.026 0.000 1.343 231 F CB -0.259 38.737 39.000 -0.006 0.000 1.040 231 F HN 0.497 nan 8.300 nan 0.000 0.498 232 N N 0.792 119.591 118.700 0.165 0.000 2.399 232 N HA 0.167 4.876 4.740 -0.052 0.000 0.250 232 N C 0.437 175.965 175.510 0.030 0.000 1.272 232 N CA 0.266 53.361 53.050 0.076 0.000 0.928 232 N CB 0.776 39.308 38.487 0.075 0.000 1.158 232 N HN 0.106 nan 8.380 nan 0.000 0.463 233 G N -0.614 108.194 108.800 0.013 0.000 2.504 233 G HA2 0.121 4.049 3.960 -0.052 0.000 0.288 233 G HA3 0.121 4.049 3.960 -0.052 0.000 0.288 233 G C -0.406 174.496 174.900 0.003 0.000 1.182 233 G CA -0.567 44.533 45.100 -0.001 0.000 0.894 233 G HN 0.756 nan 8.290 nan 0.000 0.521 234 E N -0.565 119.632 120.200 -0.004 0.000 2.452 234 E HA 0.314 4.633 4.350 -0.052 0.000 0.261 234 E C 1.373 177.972 176.600 -0.001 0.000 0.987 234 E CA 1.062 57.460 56.400 -0.004 0.000 0.926 234 E CB 0.073 29.768 29.700 -0.009 0.000 0.934 234 E HN 1.042 nan 8.360 nan 0.000 0.452 235 G N 3.378 112.179 108.800 0.001 0.000 2.162 235 G HA2 -0.296 3.633 3.960 -0.052 0.000 0.260 235 G HA3 -0.296 3.633 3.960 -0.052 0.000 0.260 235 G C -0.158 174.746 174.900 0.006 0.000 0.976 235 G CA 0.540 45.642 45.100 0.003 0.000 0.655 235 G HN 0.580 nan 8.290 nan 0.000 0.533 236 E N 0.750 120.956 120.200 0.011 0.000 2.249 236 E HA 0.540 4.859 4.350 -0.052 0.000 0.263 236 E C -2.357 174.256 176.600 0.022 0.000 0.950 236 E CA -2.202 54.207 56.400 0.016 0.000 0.827 236 E CB 1.440 31.151 29.700 0.019 0.000 1.220 236 E HN 0.126 nan 8.360 nan 0.000 0.411 237 P HA -0.058 nan 4.420 nan 0.000 0.266 237 P C -0.749 176.578 177.300 0.045 0.000 1.195 237 P CA 0.185 63.303 63.100 0.031 0.000 0.768 237 P CB 0.461 32.179 31.700 0.030 0.000 0.838 238 E N 2.169 122.396 120.200 0.044 0.000 2.257 238 E HA 0.063 4.381 4.350 -0.052 0.000 0.278 238 E C -0.598 176.049 176.600 0.079 0.000 1.049 238 E CA -0.214 56.218 56.400 0.053 0.000 0.876 238 E CB 0.268 29.991 29.700 0.039 0.000 1.035 238 E HN 0.362 nan 8.360 nan 0.000 0.419 239 E N 5.258 125.524 120.200 0.109 0.000 2.235 239 E HA 0.245 4.564 4.350 -0.052 0.000 0.252 239 E C -0.530 176.157 176.600 0.145 0.000 0.886 239 E CA -0.473 56.034 56.400 0.178 0.000 0.767 239 E CB 1.229 31.096 29.700 0.279 0.000 1.205 239 E HN 0.445 nan 8.360 nan 0.000 0.421 240 L N 2.726 123.998 121.223 0.083 0.000 2.485 240 L HA 0.128 4.437 4.340 -0.052 0.000 0.275 240 L C 0.613 177.318 176.870 -0.275 0.000 1.207 240 L CA 0.157 54.983 54.840 -0.023 0.000 0.855 240 L CB 0.319 42.402 42.059 0.040 0.000 1.114 240 L HN 0.578 nan 8.230 nan 0.000 0.485 241 M N 5.720 125.031 119.600 -0.483 0.000 2.557 241 M HA 0.334 4.782 4.480 -0.052 0.000 0.328 241 M C -0.817 175.299 176.300 -0.307 0.000 1.423 241 M CA -0.310 54.339 55.300 -1.085 0.000 1.418 241 M CB -0.100 32.160 32.600 -0.567 0.000 1.381 241 M HN 0.450 nan 8.290 nan 0.000 0.467 242 V N 1.016 120.775 119.914 -0.258 0.000 3.087 242 V HA 0.552 4.641 4.120 -0.052 0.000 0.306 242 V C -0.510 175.580 176.094 -0.007 0.000 1.187 242 V CA -0.955 61.347 62.300 0.004 0.000 0.999 242 V CB 1.978 33.914 31.823 0.189 0.000 1.049 242 V HN 0.750 nan 8.190 nan 0.000 0.431 243 D N 2.174 122.579 120.400 0.007 0.000 2.723 243 D HA -0.150 4.458 4.640 -0.052 0.000 0.236 243 D C 0.204 176.256 176.300 -0.415 0.000 1.138 243 D CA 1.389 55.380 54.000 -0.016 0.000 0.676 243 D CB -0.934 39.871 40.800 0.008 0.000 1.069 243 D HN 1.076 nan 8.370 nan 0.000 0.430 244 N N 0.497 118.884 118.700 -0.523 0.000 3.052 244 N HA 0.097 4.806 4.740 -0.052 0.000 0.302 244 N C -0.054 175.177 175.510 -0.466 0.000 1.332 244 N CA -0.546 51.819 53.050 -1.141 0.000 1.129 244 N CB -0.469 37.544 38.487 -0.790 0.000 1.436 244 N HN 0.470 nan 8.380 nan 0.000 0.536 245 W N -0.597 120.564 121.300 -0.231 0.000 2.844 245 W HA 0.549 5.178 4.660 -0.052 0.000 0.340 245 W C -0.705 175.939 176.519 0.208 0.000 1.093 245 W CA -1.066 56.330 57.345 0.085 0.000 1.212 245 W CB 0.894 30.392 29.460 0.063 0.000 1.422 245 W HN -0.112 nan 8.180 nan 0.000 0.515 246 R N 3.246 123.997 120.500 0.419 0.000 2.407 246 R HA 0.463 4.772 4.340 -0.052 0.000 0.303 246 R C -2.228 174.240 176.300 0.282 0.000 0.981 246 R CA -1.500 54.723 56.100 0.204 0.000 0.905 246 R CB 1.554 31.974 30.300 0.200 0.000 1.099 246 R HN 0.123 nan 8.270 nan 0.000 0.459 247 P HA 0.077 nan 4.420 nan 0.000 0.272 247 P C -1.054 176.292 177.300 0.076 0.000 1.240 247 P CA -0.337 62.907 63.100 0.241 0.000 0.791 247 P CB 0.576 32.358 31.700 0.138 0.000 0.978 248 A N 1.827 124.672 122.820 0.041 0.000 2.511 248 A HA 0.172 4.461 4.320 -0.052 0.000 0.242 248 A C 0.308 177.869 177.584 -0.038 0.000 1.069 248 A CA 0.150 52.165 52.037 -0.038 0.000 0.763 248 A CB -0.420 18.547 19.000 -0.054 0.000 1.001 248 A HN 0.420 nan 8.150 nan 0.000 0.498 249 Q N 1.038 120.807 119.800 -0.052 0.000 2.248 249 Q HA 0.478 4.787 4.340 -0.052 0.000 0.263 249 Q C -2.521 173.455 176.000 -0.040 0.000 1.007 249 Q CA -2.105 53.677 55.803 -0.034 0.000 0.877 249 Q CB 0.654 29.387 28.738 -0.009 0.000 1.315 249 Q HN 0.495 nan 8.270 nan 0.000 0.454 250 P HA -0.008 nan 4.420 nan 0.000 0.268 250 P C 0.609 177.894 177.300 -0.025 0.000 1.204 250 P CA -0.131 62.951 63.100 -0.029 0.000 0.768 250 P CB 0.526 32.214 31.700 -0.020 0.000 0.842 251 L N 3.513 124.711 121.223 -0.042 0.000 2.093 251 L HA -0.136 4.173 4.340 -0.052 0.000 0.208 251 L C 1.197 178.066 176.870 -0.002 0.000 1.085 251 L CA 1.684 56.499 54.840 -0.042 0.000 0.755 251 L CB -0.741 41.274 42.059 -0.073 0.000 0.904 251 L HN 0.480 nan 8.230 nan 0.000 0.435 252 K N -1.249 119.150 120.400 -0.001 0.000 1.898 252 K HA -0.380 3.909 4.320 -0.052 0.000 0.256 252 K C 0.481 177.092 176.600 0.018 0.000 1.652 252 K CA 1.606 57.901 56.287 0.012 0.000 0.589 252 K CB -1.283 31.231 32.500 0.023 0.000 0.785 252 K HN 0.278 nan 8.250 nan 0.000 0.824 253 N N 1.826 120.543 118.700 0.029 0.000 3.111 253 N HA 0.037 4.745 4.740 -0.052 0.000 0.302 253 N C -0.831 174.708 175.510 0.047 0.000 1.317 253 N CA 0.097 53.167 53.050 0.033 0.000 1.151 253 N CB 0.109 38.616 38.487 0.033 0.000 1.456 253 N HN 0.132 nan 8.380 nan 0.000 0.547 254 R N 0.060 120.589 120.500 0.048 0.000 2.795 254 R HA 0.311 4.619 4.340 -0.052 0.000 0.275 254 R C -0.912 175.423 176.300 0.058 0.000 0.981 254 R CA -0.843 55.303 56.100 0.076 0.000 0.917 254 R CB 1.878 32.254 30.300 0.127 0.000 1.202 254 R HN 0.201 nan 8.270 nan 0.000 0.469 255 Q N 2.572 122.421 119.800 0.081 0.000 2.337 255 Q HA 0.443 4.752 4.340 -0.052 0.000 0.266 255 Q C -1.155 174.908 176.000 0.106 0.000 1.023 255 Q CA -0.594 55.249 55.803 0.067 0.000 0.829 255 Q CB 1.470 30.242 28.738 0.057 0.000 1.306 255 Q HN 0.552 nan 8.270 nan 0.000 0.449 256 I N 3.769 124.384 120.570 0.074 0.000 2.342 256 I HA 0.306 4.445 4.170 -0.052 0.000 0.291 256 I C -0.205 176.000 176.117 0.146 0.000 1.010 256 I CA -0.565 60.809 61.300 0.124 0.000 1.308 256 I CB 1.178 39.184 38.000 0.010 0.000 1.400 256 I HN 0.569 nan 8.210 nan 0.000 0.488 257 K N 4.957 125.473 120.400 0.193 0.000 2.156 257 K HA 0.788 5.077 4.320 -0.052 0.000 0.254 257 K C -0.656 176.034 176.600 0.149 0.000 0.950 257 K CA -0.673 55.687 56.287 0.122 0.000 0.849 257 K CB 2.197 34.740 32.500 0.073 0.000 1.100 257 K HN 0.669 nan 8.250 nan 0.000 0.434 258 A N 0.608 123.420 122.820 -0.012 0.000 2.337 258 A HA 0.315 4.604 4.320 -0.052 0.000 0.329 258 A C 0.523 177.881 177.584 -0.378 0.000 1.146 258 A CA -0.664 51.223 52.037 -0.251 0.000 0.800 258 A CB 1.067 19.769 19.000 -0.496 0.000 1.220 258 A HN 0.764 nan 8.150 nan 0.000 0.472 259 S N 0.448 115.832 115.700 -0.526 0.000 2.575 259 S HA 0.404 4.842 4.470 -0.052 0.000 0.215 259 S C 0.086 174.691 174.600 0.008 0.000 0.966 259 S CA 0.215 58.139 58.200 -0.461 0.000 0.911 259 S CB -0.839 61.747 63.200 -1.024 0.000 0.780 259 S HN 1.231 nan 8.310 nan 0.000 0.514 260 F N -0.013 119.934 119.950 -0.005 0.000 2.715 260 F HA 0.857 5.352 4.527 -0.052 0.000 0.318 260 F C -0.872 174.894 175.800 -0.056 0.000 1.141 260 F CA -1.490 56.509 58.000 -0.002 0.000 0.950 260 F CB 0.951 39.849 39.000 -0.170 0.000 1.374 260 F HN 0.031 nan 8.300 nan 0.000 0.477 261 K N 0.000 120.274 120.400 -0.210 0.000 2.780 261 K HA 0.000 4.289 4.320 -0.052 0.000 0.191 261 K CA 0.000 56.102 56.287 -0.308 0.000 0.838 261 K CB 0.000 32.156 32.500 -0.574 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543