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 3jw5_1_A DATA FIRST_RESID -2 DATA SEQUENCE HHHMRVSFMV AMDENRVIGK DNNLPWRLPS ELQYVKKTTM GHPLIMGRKN DATA SEQUENCE YEAIGRPLPG RRNIIVTRNE GYHVEGCEVA HSVEEVFELC KNEEEIFIFG DATA SEQUENCE GAQIFDLFLP YVDKLYITKI HHAFEGDTFF PEMDMTNWKE VFVEKGLTDE DATA SEQUENCE KNPYTYYYHV YEKQQ 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.179 175.328 -0.249 0.000 0.993 -2 H CA 0.000 55.958 56.048 -0.150 0.000 1.023 -2 H CB 0.000 29.789 29.762 0.046 0.000 1.292 -1 H N 2.414 121.458 119.070 -0.042 0.000 3.140 -1 H HA -0.038 4.516 4.556 -0.003 0.000 0.316 -1 H C 0.756 176.025 175.328 -0.098 0.000 0.986 -1 H CA 1.066 56.968 56.048 -0.244 0.000 1.397 -1 H CB 0.915 30.200 29.762 -0.796 0.000 1.377 -1 H HN 0.522 nan 8.280 nan 0.000 0.585 0 H N 3.034 122.071 119.070 -0.054 0.000 2.525 0 H HA 0.021 4.575 4.556 -0.003 0.000 0.275 0 H C 1.084 176.409 175.328 -0.005 0.000 0.984 0 H CA 0.345 56.370 56.048 -0.037 0.000 1.264 0 H CB 0.311 30.065 29.762 -0.013 0.000 1.432 0 H HN 0.623 nan 8.280 nan 0.000 0.549 1 M N 0.433 120.072 119.600 0.066 0.000 2.235 1 M HA 0.223 4.701 4.480 -0.003 0.000 0.351 1 M C -0.284 176.032 176.300 0.025 0.000 1.178 1 M CA -0.293 55.036 55.300 0.048 0.000 1.143 1 M CB 0.482 33.137 32.600 0.090 0.000 1.530 1 M HN 0.062 nan 8.290 nan 0.000 0.461 2 R N 2.477 122.974 120.500 -0.006 0.000 2.296 2 R HA 0.435 4.773 4.340 -0.003 0.000 0.323 2 R C -1.288 175.015 176.300 0.004 0.000 1.067 2 R CA -0.339 55.761 56.100 0.000 0.000 0.946 2 R CB 0.366 30.648 30.300 -0.031 0.000 0.991 2 R HN 0.723 nan 8.270 nan 0.000 0.448 3 V N 4.221 124.191 119.914 0.093 0.000 2.387 3 V HA 0.123 4.241 4.120 -0.003 0.000 0.260 3 V C 0.185 176.370 176.094 0.152 0.000 1.054 3 V CA -0.047 62.335 62.300 0.137 0.000 0.967 3 V CB 1.002 32.983 31.823 0.263 0.000 1.036 3 V HN 0.707 nan 8.190 nan 0.000 0.481 4 S N 4.590 120.323 115.700 0.056 0.000 2.549 4 S HA 0.739 5.207 4.470 -0.003 0.000 0.297 4 S C -0.713 174.212 174.600 0.541 0.000 1.115 4 S CA -0.368 57.935 58.200 0.173 0.000 1.059 4 S CB 1.193 64.263 63.200 -0.216 0.000 1.046 4 S HN 0.448 nan 8.310 nan 0.000 0.506 5 F N 2.332 122.512 119.950 0.385 0.000 2.420 5 F HA 0.576 5.101 4.527 -0.003 0.000 0.342 5 F C 0.065 176.186 175.800 0.534 0.000 1.113 5 F CA -1.325 56.945 58.000 0.450 0.000 1.059 5 F CB 1.528 40.744 39.000 0.359 0.000 1.128 5 F HN 0.351 nan 8.300 nan 0.000 0.475 6 M N 5.535 125.491 119.600 0.593 0.000 2.114 6 M HA 0.679 5.157 4.480 -0.003 0.000 0.332 6 M C -1.858 174.555 176.300 0.188 0.000 1.014 6 M CA -0.650 54.902 55.300 0.420 0.000 0.956 6 M CB 1.183 34.031 32.600 0.414 0.000 1.551 6 M HN 0.318 nan 8.290 nan 0.000 0.427 7 V N 3.928 123.894 119.914 0.087 0.000 3.077 7 V HA 0.949 5.067 4.120 -0.003 0.000 0.299 7 V C -1.834 174.232 176.094 -0.047 0.000 1.276 7 V CA -0.284 61.956 62.300 -0.100 0.000 0.993 7 V CB 2.256 33.734 31.823 -0.575 0.000 1.076 7 V HN 1.053 nan 8.190 nan 0.000 0.434 8 A N 7.385 130.203 122.820 -0.004 0.000 2.343 8 A HA 1.016 5.334 4.320 -0.003 0.000 0.316 8 A C -0.632 177.006 177.584 0.090 0.000 1.104 8 A CA -0.386 51.680 52.037 0.049 0.000 0.768 8 A CB 1.526 20.620 19.000 0.158 0.000 1.213 8 A HN 1.636 nan 8.150 nan 0.000 0.456 9 M N 1.480 121.053 119.600 -0.045 0.000 2.569 9 M HA 0.632 5.110 4.480 -0.003 0.000 0.279 9 M C -1.407 174.845 176.300 -0.079 0.000 1.253 9 M CA -0.793 54.526 55.300 0.031 0.000 0.867 9 M CB 1.946 34.542 32.600 -0.006 0.000 1.727 9 M HN 0.658 nan 8.290 nan 0.000 0.467 10 D N 1.000 121.425 120.400 0.041 0.000 2.453 10 D HA 0.199 4.837 4.640 -0.003 0.000 0.282 10 D C 0.376 176.751 176.300 0.125 0.000 1.222 10 D CA 0.032 54.087 54.000 0.092 0.000 1.079 10 D CB 0.158 41.170 40.800 0.353 0.000 1.128 10 D HN 0.817 nan 8.370 nan 0.000 0.568 11 E N -1.247 119.046 120.200 0.154 0.000 2.338 11 E HA -0.076 4.272 4.350 -0.003 0.000 0.197 11 E C 0.415 177.086 176.600 0.118 0.000 1.007 11 E CA 0.721 57.187 56.400 0.110 0.000 0.849 11 E CB -0.350 29.397 29.700 0.079 0.000 0.774 11 E HN 0.416 nan 8.360 nan 0.000 0.506 12 N N -0.018 118.788 118.700 0.176 0.000 2.235 12 N HA 0.192 4.930 4.740 -0.003 0.000 0.231 12 N C -0.707 175.008 175.510 0.342 0.000 1.177 12 N CA -0.193 52.995 53.050 0.230 0.000 0.874 12 N CB 0.629 39.279 38.487 0.271 0.000 1.097 12 N HN -0.043 nan 8.380 nan 0.000 0.518 13 R N -1.062 119.599 120.500 0.268 0.000 3.951 13 R HA -0.131 4.207 4.340 -0.003 0.000 0.352 13 R C -0.664 175.813 176.300 0.296 0.000 1.178 13 R CA 0.190 56.480 56.100 0.316 0.000 0.949 13 R CB -2.455 28.067 30.300 0.370 0.000 1.452 13 R HN 0.014 nan 8.270 nan 0.000 0.540 14 V N 1.778 121.764 119.914 0.119 0.000 2.655 14 V HA 0.047 4.165 4.120 -0.003 0.000 0.300 14 V C 1.631 177.737 176.094 0.020 0.000 1.044 14 V CA 1.136 63.318 62.300 -0.197 0.000 1.095 14 V CB 0.913 32.638 31.823 -0.162 0.000 0.952 14 V HN 0.381 nan 8.190 nan 0.000 0.485 15 I N 1.251 121.764 120.570 -0.095 0.000 4.730 15 I HA 0.661 4.829 4.170 -0.003 0.000 0.332 15 I C 0.727 176.676 176.117 -0.280 0.000 1.299 15 I CA 0.330 61.598 61.300 -0.054 0.000 1.294 15 I CB 0.534 38.589 38.000 0.092 0.000 1.317 15 I HN 0.559 nan 8.210 nan 0.000 0.457 16 G N 1.223 109.854 108.800 -0.282 0.000 2.682 16 G HA2 0.647 4.606 3.960 -0.003 0.000 0.300 16 G HA3 0.647 4.606 3.960 -0.003 0.000 0.300 16 G C -1.851 172.895 174.900 -0.257 0.000 1.391 16 G CA -0.714 44.216 45.100 -0.283 0.000 0.990 16 G HN 0.106 nan 8.290 nan 0.000 0.501 17 K N 1.661 121.917 120.400 -0.240 0.000 2.578 17 K HA 0.471 4.789 4.320 -0.003 0.000 0.250 17 K C -0.411 176.117 176.600 -0.121 0.000 0.955 17 K CA -0.497 55.697 56.287 -0.156 0.000 0.825 17 K CB 0.965 33.382 32.500 -0.139 0.000 1.151 17 K HN 0.387 nan 8.250 nan 0.000 0.432 18 D N 3.821 124.174 120.400 -0.078 0.000 2.740 18 D HA -0.232 4.406 4.640 -0.003 0.000 0.231 18 D C -0.523 175.734 176.300 -0.072 0.000 1.194 18 D CA 1.207 55.173 54.000 -0.058 0.000 0.673 18 D CB -0.758 40.016 40.800 -0.043 0.000 0.995 18 D HN 0.893 nan 8.370 nan 0.000 0.411 19 N N 0.311 118.963 118.700 -0.079 0.000 2.727 19 N HA -0.254 4.485 4.740 -0.003 0.000 0.249 19 N C -1.118 174.325 175.510 -0.112 0.000 1.048 19 N CA 1.285 54.284 53.050 -0.084 0.000 0.714 19 N CB -0.535 37.917 38.487 -0.059 0.000 0.959 19 N HN 0.587 nan 8.380 nan 0.000 0.544 20 N N -0.933 117.674 118.700 -0.154 0.000 2.598 20 N HA 0.389 5.127 4.740 -0.003 0.000 0.263 20 N C -1.398 173.927 175.510 -0.309 0.000 1.254 20 N CA -0.614 52.320 53.050 -0.194 0.000 0.863 20 N CB 0.555 38.950 38.487 -0.154 0.000 1.586 20 N HN 0.015 nan 8.380 nan 0.000 0.491 21 L N 2.796 123.779 121.223 -0.400 0.000 2.455 21 L HA 0.300 4.638 4.340 -0.003 0.000 0.272 21 L C -1.191 175.232 176.870 -0.745 0.000 1.174 21 L CA -0.873 53.536 54.840 -0.718 0.000 0.869 21 L CB 0.299 41.910 42.059 -0.747 0.000 1.130 21 L HN 0.573 nan 8.230 nan 0.000 0.474 22 P HA 0.018 nan 4.420 nan 0.000 0.245 22 P C -1.389 175.684 177.300 -0.379 0.000 1.212 22 P CA 0.290 63.035 63.100 -0.593 0.000 0.774 22 P CB -0.017 31.364 31.700 -0.532 0.000 0.999 23 W N -1.804 119.272 121.300 -0.373 0.000 3.137 23 W HA 0.588 5.246 4.660 -0.002 0.000 0.324 23 W C -1.128 175.302 176.519 -0.149 0.000 1.253 23 W CA -1.451 55.717 57.345 -0.295 0.000 1.183 23 W CB 0.808 29.840 29.460 -0.713 0.000 1.424 23 W HN -0.447 nan 8.180 nan 0.000 0.566 24 R N 2.260 122.934 120.500 0.291 0.000 2.288 24 R HA 0.619 4.957 4.340 -0.003 0.000 0.326 24 R C -1.671 174.766 176.300 0.229 0.000 0.959 24 R CA -0.662 55.557 56.100 0.197 0.000 0.834 24 R CB 0.596 30.979 30.300 0.138 0.000 1.157 24 R HN 0.609 nan 8.270 nan 0.000 0.470 25 L N 8.029 129.358 121.223 0.177 0.000 2.470 25 L HA 0.348 4.686 4.340 -0.003 0.000 0.256 25 L C -1.805 175.114 176.870 0.081 0.000 1.357 25 L CA -1.965 52.924 54.840 0.082 0.000 0.902 25 L CB 1.803 43.780 42.059 -0.137 0.000 1.121 25 L HN 0.551 nan 8.230 nan 0.000 0.507 26 P HA -0.180 nan 4.420 nan 0.000 0.218 26 P C 1.599 178.971 177.300 0.121 0.000 1.146 26 P CA 1.108 64.264 63.100 0.093 0.000 0.813 26 P CB 0.508 32.255 31.700 0.077 0.000 0.778 27 S N -0.693 115.100 115.700 0.155 0.000 2.383 27 S HA -0.143 4.325 4.470 -0.003 0.000 0.227 27 S C 2.074 176.856 174.600 0.304 0.000 1.026 27 S CA 0.821 59.152 58.200 0.218 0.000 0.981 27 S CB -0.712 62.646 63.200 0.263 0.000 0.818 27 S HN 0.038 nan 8.310 nan 0.000 0.472 28 E N 0.493 120.854 120.200 0.269 0.000 2.106 28 E HA -0.091 4.257 4.350 -0.003 0.000 0.192 28 E C 1.906 178.688 176.600 0.303 0.000 0.984 28 E CA 0.893 57.496 56.400 0.339 0.000 0.806 28 E CB -0.202 29.510 29.700 0.019 0.000 0.750 28 E HN 0.430 nan 8.360 nan 0.000 0.458 29 L N 1.125 122.462 121.223 0.190 0.000 2.141 29 L HA -0.145 4.193 4.340 -0.003 0.000 0.209 29 L C 2.503 179.442 176.870 0.115 0.000 1.094 29 L CA 1.116 56.044 54.840 0.147 0.000 0.763 29 L CB -0.556 41.567 42.059 0.107 0.000 0.908 29 L HN 0.061 nan 8.230 nan 0.000 0.437 30 Q N -1.384 118.494 119.800 0.130 0.000 2.119 30 Q HA -0.231 4.107 4.340 -0.003 0.000 0.201 30 Q C 2.223 178.272 176.000 0.082 0.000 0.972 30 Q CA 1.489 57.347 55.803 0.092 0.000 0.847 30 Q CB -0.383 28.417 28.738 0.103 0.000 0.903 30 Q HN 0.623 nan 8.270 nan 0.000 0.433 31 Y N -0.131 120.169 120.300 0.000 0.000 2.200 31 Y HA -0.188 4.360 4.550 -0.003 0.000 0.290 31 Y C 2.007 177.842 175.900 -0.108 0.000 1.137 31 Y CA 1.433 59.465 58.100 -0.113 0.000 1.163 31 Y CB -0.082 38.197 38.460 -0.302 0.000 0.988 31 Y HN -0.105 nan 8.280 nan 0.000 0.518 32 V N 1.076 120.918 119.914 -0.121 0.000 2.295 32 V HA -0.325 3.793 4.120 -0.003 0.000 0.246 32 V C 2.417 178.363 176.094 -0.246 0.000 1.049 32 V CA 2.393 64.575 62.300 -0.197 0.000 1.024 32 V CB -0.705 31.169 31.823 0.086 0.000 0.648 32 V HN 0.347 nan 8.190 nan 0.000 0.447 33 K N 0.187 120.507 120.400 -0.133 0.000 2.103 33 K HA -0.253 4.065 4.320 -0.003 0.000 0.207 33 K C 2.309 178.800 176.600 -0.182 0.000 1.048 33 K CA 1.856 58.061 56.287 -0.136 0.000 0.930 33 K CB -0.172 32.288 32.500 -0.066 0.000 0.716 33 K HN 0.450 nan 8.250 nan 0.000 0.444 34 K N -0.171 120.111 120.400 -0.197 0.000 2.025 34 K HA -0.108 4.210 4.320 -0.003 0.000 0.207 34 K C 1.700 178.137 176.600 -0.271 0.000 1.049 34 K CA 1.907 58.080 56.287 -0.190 0.000 0.933 34 K CB -0.156 32.260 32.500 -0.141 0.000 0.714 34 K HN 0.052 nan 8.250 nan 0.000 0.438 35 T N 0.507 114.777 114.554 -0.473 0.000 2.821 35 T HA -0.100 4.248 4.350 -0.003 0.000 0.267 35 T C 1.744 176.105 174.700 -0.564 0.000 1.046 35 T CA 1.880 63.647 62.100 -0.555 0.000 1.139 35 T CB -0.294 68.045 68.868 -0.882 0.000 0.871 35 T HN 0.589 nan 8.240 nan 0.000 0.454 36 T N -1.151 113.048 114.554 -0.592 0.000 3.107 36 T HA 0.321 4.669 4.350 -0.003 0.000 0.249 36 T C 0.672 175.268 174.700 -0.173 0.000 1.096 36 T CA -0.334 61.397 62.100 -0.614 0.000 1.012 36 T CB -0.380 68.096 68.868 -0.653 0.000 0.977 36 T HN 0.032 nan 8.240 nan 0.000 0.527 37 M N 2.792 122.312 119.600 -0.134 0.000 2.261 37 M HA 0.396 4.874 4.480 -0.003 0.000 0.350 37 M C 1.323 177.562 176.300 -0.101 0.000 1.343 37 M CA 0.476 55.718 55.300 -0.097 0.000 1.003 37 M CB -0.781 31.764 32.600 -0.092 0.000 1.848 37 M HN 0.593 nan 8.290 nan 0.000 0.456 38 G N 3.310 112.030 108.800 -0.134 0.000 2.176 38 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.252 38 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.252 38 G C -0.180 174.498 174.900 -0.369 0.000 1.024 38 G CA 0.214 45.181 45.100 -0.221 0.000 0.755 38 G HN 0.902 nan 8.290 nan 0.000 0.507 39 H N -0.908 118.170 119.070 0.014 0.000 2.895 39 H HA 0.397 4.952 4.556 -0.003 0.000 0.373 39 H C -2.599 172.771 175.328 0.070 0.000 1.174 39 H CA -1.882 54.224 56.048 0.096 0.000 1.144 39 H CB 2.123 32.044 29.762 0.266 0.000 1.793 39 H HN 0.004 nan 8.280 nan 0.000 0.551 40 P HA 0.022 nan 4.420 nan 0.000 0.268 40 P C -0.559 176.816 177.300 0.126 0.000 1.204 40 P CA -0.163 63.012 63.100 0.125 0.000 0.768 40 P CB 0.524 32.292 31.700 0.113 0.000 0.842 41 L N 5.033 126.262 121.223 0.009 0.000 2.313 41 L HA 0.368 4.706 4.340 -0.003 0.000 0.283 41 L C -0.292 176.557 176.870 -0.036 0.000 1.013 41 L CA -0.156 54.651 54.840 -0.054 0.000 0.816 41 L CB 0.964 42.847 42.059 -0.294 0.000 1.236 41 L HN 0.239 nan 8.230 nan 0.000 0.419 42 I N 4.828 125.398 120.570 -0.001 0.000 2.330 42 I HA 0.441 4.609 4.170 -0.003 0.000 0.289 42 I C -0.249 175.854 176.117 -0.023 0.000 1.001 42 I CA -0.370 60.892 61.300 -0.062 0.000 1.193 42 I CB 0.980 38.847 38.000 -0.222 0.000 1.345 42 I HN 0.579 nan 8.210 nan 0.000 0.461 43 M N 4.287 123.884 119.600 -0.005 0.000 2.326 43 M HA 0.491 4.969 4.480 -0.003 0.000 0.306 43 M C 0.466 176.764 176.300 -0.003 0.000 1.054 43 M CA -0.476 54.844 55.300 0.033 0.000 0.922 43 M CB 2.496 35.175 32.600 0.132 0.000 1.632 43 M HN 0.668 nan 8.290 nan 0.000 0.436 44 G N 1.545 110.319 108.800 -0.043 0.000 2.432 44 G HA2 0.062 4.020 3.960 -0.003 0.000 0.239 44 G HA3 0.062 4.020 3.960 -0.003 0.000 0.239 44 G C 0.826 175.713 174.900 -0.021 0.000 1.291 44 G CA -0.279 44.792 45.100 -0.048 0.000 0.863 44 G HN 0.878 nan 8.290 nan 0.000 0.560 45 R N 1.558 122.018 120.500 -0.065 0.000 2.119 45 R HA -0.140 4.198 4.340 -0.003 0.000 0.246 45 R C 2.178 178.479 176.300 0.002 0.000 1.146 45 R CA 1.824 57.877 56.100 -0.078 0.000 0.962 45 R CB -0.277 29.862 30.300 -0.268 0.000 0.863 45 R HN 0.669 nan 8.270 nan 0.000 0.442 46 K N 0.050 120.432 120.400 -0.029 0.000 2.097 46 K HA -0.138 4.180 4.320 -0.003 0.000 0.205 46 K C 1.908 178.500 176.600 -0.013 0.000 1.050 46 K CA 1.353 57.627 56.287 -0.021 0.000 0.938 46 K CB -0.343 32.135 32.500 -0.037 0.000 0.718 46 K HN 0.173 nan 8.250 nan 0.000 0.442 47 N N 1.218 119.912 118.700 -0.010 0.000 2.058 47 N HA -0.230 4.508 4.740 -0.003 0.000 0.191 47 N C 1.764 177.296 175.510 0.038 0.000 1.037 47 N CA 1.422 54.470 53.050 -0.003 0.000 0.848 47 N CB -0.455 38.025 38.487 -0.011 0.000 1.021 47 N HN 0.228 nan 8.380 nan 0.000 0.422 48 Y N 1.107 121.408 120.300 0.002 0.000 2.128 48 Y HA -0.114 4.434 4.550 -0.003 0.000 0.284 48 Y C 2.141 178.056 175.900 0.026 0.000 1.154 48 Y CA 2.048 60.161 58.100 0.023 0.000 1.149 48 Y CB -0.427 38.052 38.460 0.032 0.000 0.976 48 Y HN 0.217 nan 8.280 nan 0.000 0.505 49 E N -0.195 119.991 120.200 -0.022 0.000 2.204 49 E HA -0.171 4.177 4.350 -0.003 0.000 0.195 49 E C 2.277 178.781 176.600 -0.160 0.000 0.990 49 E CA 0.750 57.100 56.400 -0.082 0.000 0.821 49 E CB -0.251 29.500 29.700 0.086 0.000 0.750 49 E HN 0.615 nan 8.360 nan 0.000 0.477 50 A N 0.823 123.564 122.820 -0.131 0.000 1.898 50 A HA -0.157 4.162 4.320 -0.003 0.000 0.216 50 A C 2.078 179.563 177.584 -0.164 0.000 1.181 50 A CA 0.996 52.959 52.037 -0.124 0.000 0.620 50 A CB -0.436 18.503 19.000 -0.101 0.000 0.819 50 A HN 0.165 nan 8.150 nan 0.000 0.442 51 I N -1.230 119.209 120.570 -0.220 0.000 2.493 51 I HA -0.043 4.125 4.170 -0.003 0.000 0.254 51 I C 2.149 178.072 176.117 -0.324 0.000 1.160 51 I CA 1.004 62.164 61.300 -0.233 0.000 1.445 51 I CB -0.297 37.588 38.000 -0.192 0.000 1.086 51 I HN 0.511 nan 8.210 nan 0.000 0.433 52 G N 1.505 110.005 108.800 -0.499 0.000 2.396 52 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.242 52 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.242 52 G C 0.614 175.321 174.900 -0.322 0.000 1.069 52 G CA 0.570 45.455 45.100 -0.358 0.000 0.633 52 G HN 0.566 nan 8.290 nan 0.000 0.517 53 R N -0.015 120.297 120.500 -0.313 0.000 2.764 53 R HA 0.666 5.004 4.340 -0.003 0.000 0.270 53 R C -3.234 173.135 176.300 0.113 0.000 1.014 53 R CA -1.627 54.455 56.100 -0.029 0.000 0.904 53 R CB 1.230 31.527 30.300 -0.005 0.000 1.236 53 R HN 0.066 nan 8.270 nan 0.000 0.466 54 P HA 0.063 nan 4.420 nan 0.000 0.267 54 P C -0.921 176.415 177.300 0.059 0.000 1.200 54 P CA -0.047 63.160 63.100 0.178 0.000 0.772 54 P CB 0.431 32.183 31.700 0.086 0.000 0.855 55 L N 4.846 126.078 121.223 0.016 0.000 2.282 55 L HA 0.411 4.749 4.340 -0.003 0.000 0.288 55 L C -1.899 174.940 176.870 -0.052 0.000 1.033 55 L CA -2.329 52.486 54.840 -0.042 0.000 0.807 55 L CB 1.348 43.346 42.059 -0.101 0.000 1.209 55 L HN 0.237 nan 8.230 nan 0.000 0.423 56 P HA 0.029 nan 4.420 nan 0.000 0.269 56 P C 0.715 177.981 177.300 -0.057 0.000 1.209 56 P CA 0.360 63.434 63.100 -0.043 0.000 0.776 56 P CB 0.901 32.579 31.700 -0.036 0.000 0.876 57 G N 1.675 110.444 108.800 -0.051 0.000 2.168 57 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.257 57 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.257 57 G C 0.104 174.963 174.900 -0.069 0.000 0.997 57 G CA 0.108 45.173 45.100 -0.058 0.000 0.708 57 G HN 0.687 nan 8.290 nan 0.000 0.520 58 R N -1.005 119.455 120.500 -0.066 0.000 2.651 58 R HA 0.484 4.822 4.340 -0.003 0.000 0.278 58 R C 0.131 176.402 176.300 -0.049 0.000 1.010 58 R CA -1.033 55.029 56.100 -0.063 0.000 0.896 58 R CB 1.254 31.495 30.300 -0.098 0.000 1.211 58 R HN 0.204 nan 8.270 nan 0.000 0.456 59 R N 1.812 122.296 120.500 -0.027 0.000 2.421 59 R HA 0.089 4.427 4.340 -0.003 0.000 0.305 59 R C -0.597 175.679 176.300 -0.040 0.000 1.039 59 R CA 0.052 56.138 56.100 -0.023 0.000 1.003 59 R CB 0.136 30.437 30.300 0.002 0.000 0.959 59 R HN 0.374 nan 8.270 nan 0.000 0.427 60 N N 3.265 121.933 118.700 -0.053 0.000 2.425 60 N HA 0.337 5.075 4.740 -0.003 0.000 0.268 60 N C -0.826 174.632 175.510 -0.087 0.000 0.991 60 N CA -0.240 52.767 53.050 -0.071 0.000 0.931 60 N CB 1.262 39.711 38.487 -0.063 0.000 1.130 60 N HN 0.392 nan 8.380 nan 0.000 0.493 61 I N 2.920 123.443 120.570 -0.079 0.000 2.447 61 I HA 0.413 4.581 4.170 -0.003 0.000 0.287 61 I C -0.562 175.501 176.117 -0.090 0.000 1.023 61 I CA -0.568 60.683 61.300 -0.082 0.000 1.083 61 I CB 1.446 39.416 38.000 -0.050 0.000 1.245 61 I HN 0.272 nan 8.210 nan 0.000 0.434 62 I N 6.716 127.212 120.570 -0.124 0.000 2.354 62 I HA 0.354 4.523 4.170 -0.003 0.000 0.292 62 I C -0.428 175.607 176.117 -0.137 0.000 0.989 62 I CA -0.902 60.328 61.300 -0.116 0.000 1.188 62 I CB 1.797 39.716 38.000 -0.135 0.000 1.342 62 I HN 0.151 nan 8.210 nan 0.000 0.457 63 V N 5.099 124.947 119.914 -0.109 0.000 2.350 63 V HA 0.525 4.643 4.120 -0.003 0.000 0.276 63 V C 0.094 176.091 176.094 -0.162 0.000 1.028 63 V CA -0.144 62.084 62.300 -0.121 0.000 0.860 63 V CB 1.224 33.035 31.823 -0.020 0.000 0.990 63 V HN 0.847 nan 8.190 nan 0.000 0.453 64 T N 4.223 118.649 114.554 -0.215 0.000 2.889 64 T HA 0.387 4.735 4.350 -0.003 0.000 0.315 64 T C 0.591 175.265 174.700 -0.042 0.000 1.291 64 T CA -0.635 61.351 62.100 -0.190 0.000 1.028 64 T CB 1.777 70.428 68.868 -0.361 0.000 1.235 64 T HN 0.598 nan 8.240 nan 0.000 0.491 65 R N 1.588 122.084 120.500 -0.007 0.000 2.240 65 R HA 0.136 4.474 4.340 -0.003 0.000 0.203 65 R C 0.974 177.334 176.300 0.100 0.000 1.011 65 R CA 0.098 56.236 56.100 0.063 0.000 1.007 65 R CB -0.122 30.183 30.300 0.008 0.000 0.911 65 R HN 0.597 nan 8.270 nan 0.000 0.468 66 N N 1.862 120.599 118.700 0.061 0.000 2.423 66 N HA -0.107 4.631 4.740 -0.003 0.000 0.275 66 N C 0.604 176.222 175.510 0.181 0.000 1.283 66 N CA -0.140 52.958 53.050 0.079 0.000 0.932 66 N CB 0.625 39.125 38.487 0.022 0.000 1.185 66 N HN 0.014 nan 8.380 nan 0.000 0.483 67 E N 2.723 122.955 120.200 0.054 0.000 2.274 67 E HA 0.007 4.355 4.350 -0.003 0.000 0.194 67 E C 1.632 178.246 176.600 0.023 0.000 0.996 67 E CA 0.755 57.105 56.400 -0.084 0.000 0.840 67 E CB -0.048 29.545 29.700 -0.179 0.000 0.772 67 E HN 0.778 nan 8.360 nan 0.000 0.491 68 G N -1.093 107.762 108.800 0.091 0.000 2.985 68 G HA2 -0.144 3.814 3.960 -0.003 0.000 0.209 68 G HA3 -0.144 3.814 3.960 -0.003 0.000 0.209 68 G C -0.143 174.853 174.900 0.161 0.000 1.165 68 G CA -0.324 44.861 45.100 0.141 0.000 0.776 68 G HN 0.210 nan 8.290 nan 0.000 0.541 69 Y N 1.995 122.264 120.300 -0.053 0.000 2.402 69 Y HA 0.437 4.985 4.550 -0.003 0.000 0.333 69 Y C -0.145 175.565 175.900 -0.318 0.000 1.076 69 Y CA -0.533 57.522 58.100 -0.075 0.000 1.299 69 Y CB 0.288 38.720 38.460 -0.046 0.000 1.197 69 Y HN 0.237 nan 8.280 nan 0.000 0.517 70 H N 2.474 121.278 119.070 -0.445 0.000 2.851 70 H HA 0.753 5.307 4.556 -0.003 0.000 0.372 70 H C -1.311 173.708 175.328 -0.514 0.000 1.158 70 H CA -0.928 54.909 56.048 -0.351 0.000 1.159 70 H CB 1.890 31.547 29.762 -0.175 0.000 1.757 70 H HN 0.407 nan 8.280 nan 0.000 0.546 71 V N 1.259 121.032 119.914 -0.234 0.000 2.851 71 V HA 0.145 4.263 4.120 -0.003 0.000 0.307 71 V C -0.236 175.791 176.094 -0.111 0.000 1.129 71 V CA -0.998 61.175 62.300 -0.212 0.000 0.932 71 V CB 2.181 33.819 31.823 -0.308 0.000 1.024 71 V HN 0.774 nan 8.190 nan 0.000 0.426 72 E N 2.311 122.471 120.200 -0.065 0.000 2.415 72 E HA 0.397 4.745 4.350 -0.003 0.000 0.263 72 E C 1.233 177.811 176.600 -0.037 0.000 0.995 72 E CA 1.337 57.714 56.400 -0.039 0.000 0.915 72 E CB 0.686 30.372 29.700 -0.023 0.000 0.951 72 E HN 1.187 nan 8.360 nan 0.000 0.449 73 G N 2.961 111.740 108.800 -0.034 0.000 2.180 73 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.263 73 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.263 73 G C 0.002 174.871 174.900 -0.052 0.000 0.989 73 G CA 0.281 45.362 45.100 -0.032 0.000 0.692 73 G HN 0.569 nan 8.290 nan 0.000 0.526 74 C N -0.232 119.018 119.300 -0.085 0.000 2.719 74 C HA 0.785 5.243 4.460 -0.003 0.000 0.327 74 C C 0.152 175.080 174.990 -0.104 0.000 1.238 74 C CA -0.966 57.974 59.018 -0.130 0.000 1.727 74 C CB 1.922 29.504 27.740 -0.264 0.000 2.256 74 C HN 0.532 nan 8.230 nan 0.000 0.489 75 E N 0.482 120.621 120.200 -0.103 0.000 2.212 75 E HA 0.589 4.937 4.350 -0.003 0.000 0.268 75 E C -1.521 175.017 176.600 -0.105 0.000 0.902 75 E CA -0.510 55.844 56.400 -0.076 0.000 0.779 75 E CB 2.060 31.732 29.700 -0.046 0.000 1.172 75 E HN 0.342 nan 8.360 nan 0.000 0.409 76 V N 1.840 121.689 119.914 -0.107 0.000 2.384 76 V HA 0.588 4.706 4.120 -0.003 0.000 0.287 76 V C -0.221 175.716 176.094 -0.261 0.000 1.020 76 V CA -0.523 61.667 62.300 -0.183 0.000 0.850 76 V CB 1.220 32.943 31.823 -0.167 0.000 0.987 76 V HN 0.804 nan 8.190 nan 0.000 0.436 77 A N 2.862 125.490 122.820 -0.320 0.000 2.330 77 A HA 0.818 5.136 4.320 -0.003 0.000 0.329 77 A C -0.172 177.113 177.584 -0.498 0.000 1.135 77 A CA -0.423 51.450 52.037 -0.273 0.000 0.817 77 A CB 0.869 19.809 19.000 -0.100 0.000 1.269 77 A HN 0.989 nan 8.150 nan 0.000 0.469 78 H N -0.273 118.771 119.070 -0.043 0.000 3.233 78 H HA 0.361 4.915 4.556 -0.003 0.000 0.263 78 H C -0.035 175.252 175.328 -0.069 0.000 1.168 78 H CA 0.604 56.621 56.048 -0.053 0.000 1.159 78 H CB 0.645 30.378 29.762 -0.047 0.000 1.593 78 H HN 0.688 nan 8.280 nan 0.000 0.580 79 S N -1.394 114.303 115.700 -0.006 0.000 2.552 79 S HA 0.201 4.669 4.470 -0.003 0.000 0.272 79 S C 0.640 175.123 174.600 -0.195 0.000 1.150 79 S CA -0.612 57.534 58.200 -0.090 0.000 0.849 79 S CB 1.242 64.407 63.200 -0.059 0.000 1.113 79 S HN -0.129 nan 8.310 nan 0.000 0.458 80 V N 1.849 121.540 119.914 -0.371 0.000 2.278 80 V HA -0.215 3.903 4.120 -0.003 0.000 0.251 80 V C 2.673 178.329 176.094 -0.729 0.000 1.062 80 V CA 2.506 64.384 62.300 -0.702 0.000 1.038 80 V CB -0.890 30.386 31.823 -0.912 0.000 0.646 80 V HN 0.920 nan 8.190 nan 0.000 0.447 81 E N -0.393 119.566 120.200 -0.401 0.000 2.051 81 E HA -0.255 4.093 4.350 -0.003 0.000 0.192 81 E C 2.226 178.785 176.600 -0.069 0.000 0.991 81 E CA 1.291 57.586 56.400 -0.175 0.000 0.799 81 E CB -0.319 29.364 29.700 -0.028 0.000 0.748 81 E HN 0.727 nan 8.360 nan 0.000 0.449 82 E N 0.762 120.924 120.200 -0.062 0.000 2.209 82 E HA -0.147 4.201 4.350 -0.003 0.000 0.196 82 E C 2.074 178.678 176.600 0.007 0.000 0.993 82 E CA 0.752 57.153 56.400 0.000 0.000 0.819 82 E CB 0.241 29.958 29.700 0.028 0.000 0.745 82 E HN 0.003 nan 8.360 nan 0.000 0.477 83 V N 0.319 120.204 119.914 -0.048 0.000 2.323 83 V HA -0.214 3.904 4.120 -0.003 0.000 0.244 83 V C 1.964 178.141 176.094 0.138 0.000 1.041 83 V CA 1.606 63.913 62.300 0.011 0.000 1.025 83 V CB -0.566 31.269 31.823 0.020 0.000 0.656 83 V HN 0.357 nan 8.190 nan 0.000 0.451 84 F N 0.285 120.266 119.950 0.051 0.000 2.202 84 F HA -0.240 4.285 4.527 -0.003 0.000 0.301 84 F C 2.559 178.388 175.800 0.048 0.000 1.082 84 F CA 1.330 59.355 58.000 0.042 0.000 1.313 84 F CB -0.088 38.921 39.000 0.014 0.000 1.024 84 F HN 0.250 nan 8.300 nan 0.000 0.495 85 E N 1.371 121.703 120.200 0.221 0.000 2.028 85 E HA -0.184 4.165 4.350 -0.003 0.000 0.191 85 E C 2.003 178.666 176.600 0.106 0.000 0.988 85 E CA 1.278 57.757 56.400 0.132 0.000 0.799 85 E CB -0.563 29.190 29.700 0.088 0.000 0.755 85 E HN 0.375 nan 8.360 nan 0.000 0.447 86 L N -0.466 120.814 121.223 0.094 0.000 2.265 86 L HA -0.122 4.216 4.340 -0.003 0.000 0.215 86 L C 1.319 178.241 176.870 0.085 0.000 1.117 86 L CA 0.626 55.509 54.840 0.072 0.000 0.782 86 L CB 0.028 42.117 42.059 0.050 0.000 0.914 86 L HN 0.320 nan 8.230 nan 0.000 0.441 87 C N -0.781 118.594 119.300 0.126 0.000 2.881 87 C HA 0.055 4.513 4.460 -0.003 0.000 0.290 87 C C 2.238 177.308 174.990 0.132 0.000 1.362 87 C CA -0.775 58.322 59.018 0.133 0.000 1.757 87 C CB -0.689 27.152 27.740 0.168 0.000 2.265 87 C HN 0.459 nan 8.230 nan 0.000 0.600 88 K N 0.976 121.446 120.400 0.116 0.000 2.281 88 K HA -0.101 4.217 4.320 -0.003 0.000 0.203 88 K C 0.410 177.058 176.600 0.079 0.000 1.046 88 K CA 1.686 58.032 56.287 0.099 0.000 0.938 88 K CB -0.301 32.246 32.500 0.077 0.000 0.737 88 K HN 0.533 nan 8.250 nan 0.000 0.458 89 N N 0.818 119.562 118.700 0.072 0.000 2.282 89 N HA 0.077 4.815 4.740 -0.003 0.000 0.240 89 N C -0.987 174.575 175.510 0.086 0.000 1.182 89 N CA -0.284 52.801 53.050 0.059 0.000 0.874 89 N CB 0.705 39.211 38.487 0.030 0.000 1.126 89 N HN 0.139 nan 8.380 nan 0.000 0.516 90 E N 0.674 120.941 120.200 0.112 0.000 2.277 90 E HA 0.055 4.403 4.350 -0.003 0.000 0.274 90 E C 0.614 177.302 176.600 0.146 0.000 1.022 90 E CA -0.085 56.390 56.400 0.126 0.000 0.853 90 E CB 1.861 31.640 29.700 0.131 0.000 1.086 90 E HN 0.281 nan 8.360 nan 0.000 0.397 91 E N 1.556 121.850 120.200 0.157 0.000 2.086 91 E HA -0.075 4.273 4.350 -0.003 0.000 0.190 91 E C -0.066 176.587 176.600 0.089 0.000 0.975 91 E CA 0.710 57.194 56.400 0.140 0.000 0.813 91 E CB 0.536 30.332 29.700 0.161 0.000 0.768 91 E HN 0.494 nan 8.360 nan 0.000 0.457 92 E N 0.081 120.340 120.200 0.099 0.000 2.366 92 E HA 0.394 4.742 4.350 -0.003 0.000 0.278 92 E C -1.324 175.218 176.600 -0.097 0.000 0.923 92 E CA -0.697 55.648 56.400 -0.092 0.000 0.761 92 E CB 1.661 31.193 29.700 -0.281 0.000 1.231 92 E HN 0.239 nan 8.360 nan 0.000 0.443 93 I N -0.527 119.915 120.570 -0.213 0.000 2.647 93 I HA 0.573 4.741 4.170 -0.003 0.000 0.295 93 I C -1.430 174.517 176.117 -0.284 0.000 1.078 93 I CA -0.924 60.312 61.300 -0.106 0.000 1.048 93 I CB 1.561 39.572 38.000 0.019 0.000 1.239 93 I HN 0.316 nan 8.210 nan 0.000 0.421 94 F N 5.982 125.956 119.950 0.040 0.000 2.347 94 F HA 0.496 5.021 4.527 -0.003 0.000 0.366 94 F C 0.077 175.925 175.800 0.080 0.000 1.107 94 F CA -0.809 57.246 58.000 0.092 0.000 1.058 94 F CB 1.326 40.370 39.000 0.073 0.000 1.236 94 F HN 0.243 nan 8.300 nan 0.000 0.456 95 I N 4.371 125.056 120.570 0.192 0.000 2.517 95 I HA -0.088 4.080 4.170 -0.003 0.000 0.285 95 I C 0.456 176.653 176.117 0.134 0.000 1.106 95 I CA 0.482 61.771 61.300 -0.018 0.000 1.402 95 I CB -0.172 37.725 38.000 -0.172 0.000 1.399 95 I HN 0.643 nan 8.210 nan 0.000 0.535 96 F N 4.491 124.344 119.950 -0.162 0.000 2.728 96 F HA 0.463 4.988 4.527 -0.003 0.000 0.314 96 F C 1.051 176.674 175.800 -0.295 0.000 1.094 96 F CA 0.581 58.532 58.000 -0.082 0.000 1.217 96 F CB 0.680 39.657 39.000 -0.037 0.000 1.056 96 F HN 0.674 nan 8.300 nan 0.000 0.577 97 G N 0.005 108.361 108.800 -0.741 0.000 2.434 97 G HA2 0.222 4.180 3.960 -0.003 0.000 0.671 97 G HA3 0.222 4.180 3.960 -0.003 0.000 0.671 97 G C 0.127 174.733 174.900 -0.489 0.000 1.280 97 G CA -0.633 43.789 45.100 -1.130 0.000 0.975 97 G HN 0.540 nan 8.290 nan 0.000 0.510 98 G N -1.093 107.496 108.800 -0.351 0.000 2.783 98 G HA2 0.674 4.632 3.960 -0.003 0.000 0.182 98 G HA3 0.674 4.632 3.960 -0.003 0.000 0.182 98 G C 1.732 176.463 174.900 -0.281 0.000 1.516 98 G CA 1.546 46.451 45.100 -0.325 0.000 1.079 98 G HN 1.987 nan 8.290 nan 0.000 0.573 99 A N -1.041 121.827 122.820 0.079 0.000 1.883 99 A HA -0.107 4.211 4.320 -0.003 0.000 0.217 99 A C 2.332 180.002 177.584 0.143 0.000 1.186 99 A CA 2.237 54.428 52.037 0.256 0.000 0.624 99 A CB -0.753 18.380 19.000 0.222 0.000 0.822 99 A HN 0.616 nan 8.150 nan 0.000 0.444 100 Q N -1.267 118.564 119.800 0.052 0.000 2.096 100 Q HA -0.159 4.179 4.340 -0.003 0.000 0.204 100 Q C 1.888 177.912 176.000 0.040 0.000 0.982 100 Q CA 1.522 57.348 55.803 0.038 0.000 0.850 100 Q CB -0.249 28.493 28.738 0.007 0.000 0.901 100 Q HN 0.633 nan 8.270 nan 0.000 0.422 101 I N -0.590 119.966 120.570 -0.025 0.000 2.439 101 I HA -0.179 3.989 4.170 -0.003 0.000 0.251 101 I C 1.490 177.666 176.117 0.098 0.000 1.139 101 I CA 1.131 62.439 61.300 0.013 0.000 1.438 101 I CB -0.155 37.793 38.000 -0.086 0.000 1.085 101 I HN 0.153 nan 8.210 nan 0.000 0.427 102 F N 0.507 120.503 119.950 0.077 0.000 2.102 102 F HA -0.261 4.265 4.527 -0.002 0.000 0.298 102 F C 2.380 178.318 175.800 0.229 0.000 1.105 102 F CA 1.086 59.118 58.000 0.052 0.000 1.239 102 F CB -0.430 38.579 39.000 0.014 0.000 0.991 102 F HN 0.087 nan 8.300 nan 0.000 0.474 103 D N 0.434 121.017 120.400 0.304 0.000 2.106 103 D HA -0.194 4.444 4.640 -0.003 0.000 0.191 103 D C 2.223 178.633 176.300 0.183 0.000 0.997 103 D CA 1.145 55.259 54.000 0.190 0.000 0.834 103 D CB -0.695 40.167 40.800 0.103 0.000 0.956 103 D HN 0.103 nan 8.370 nan 0.000 0.448 104 L N -0.097 121.210 121.223 0.140 0.000 2.021 104 L HA -0.192 4.147 4.340 -0.003 0.000 0.215 104 L C 1.944 178.817 176.870 0.004 0.000 1.074 104 L CA 1.650 56.489 54.840 -0.002 0.000 0.760 104 L CB -0.647 41.342 42.059 -0.116 0.000 0.889 104 L HN -0.009 nan 8.230 nan 0.000 0.433 105 F N -2.340 117.804 119.950 0.325 0.000 2.765 105 F HA 0.069 4.594 4.527 -0.003 0.000 0.302 105 F C 1.905 178.032 175.800 0.545 0.000 1.111 105 F CA -0.068 58.236 58.000 0.506 0.000 1.359 105 F CB -0.294 39.019 39.000 0.521 0.000 1.097 105 F HN 0.018 nan 8.300 nan 0.000 0.577 106 L N 2.579 124.129 121.223 0.546 0.000 2.030 106 L HA -0.208 4.131 4.340 -0.003 0.000 0.222 106 L C -0.528 176.415 176.870 0.121 0.000 1.082 106 L CA 2.178 57.192 54.840 0.291 0.000 0.785 106 L CB -1.538 40.617 42.059 0.160 0.000 0.895 106 L HN -0.070 nan 8.230 nan 0.000 0.439 107 P HA -0.116 nan 4.420 nan 0.000 0.242 107 P C 0.112 177.242 177.300 -0.284 0.000 1.197 107 P CA 1.312 64.288 63.100 -0.206 0.000 0.765 107 P CB -0.171 31.284 31.700 -0.409 0.000 0.936 108 Y N -1.777 118.658 120.300 0.226 0.000 2.500 108 Y HA 0.180 4.728 4.550 -0.003 0.000 0.246 108 Y C 1.245 177.280 175.900 0.226 0.000 1.146 108 Y CA -0.580 57.667 58.100 0.246 0.000 1.230 108 Y CB 0.196 38.824 38.460 0.279 0.000 1.214 108 Y HN -0.271 nan 8.280 nan 0.000 0.526 109 V N 2.050 122.119 119.914 0.260 0.000 2.529 109 V HA -0.002 4.116 4.120 -0.003 0.000 0.292 109 V C 0.396 176.663 176.094 0.289 0.000 1.028 109 V CA 0.768 63.159 62.300 0.152 0.000 1.074 109 V CB 0.928 32.540 31.823 -0.351 0.000 0.958 109 V HN 0.305 nan 8.190 nan 0.000 0.481 110 D N 4.393 124.931 120.400 0.229 0.000 2.490 110 D HA 0.175 4.814 4.640 -0.003 0.000 0.244 110 D C 0.488 176.885 176.300 0.161 0.000 0.979 110 D CA 0.662 54.715 54.000 0.090 0.000 0.924 110 D CB 0.586 41.420 40.800 0.057 0.000 1.075 110 D HN 0.569 nan 8.370 nan 0.000 0.488 111 K N 0.079 120.643 120.400 0.275 0.000 2.435 111 K HA 0.489 4.807 4.320 -0.003 0.000 0.251 111 K C -1.853 174.936 176.600 0.315 0.000 0.954 111 K CA -0.736 55.714 56.287 0.271 0.000 0.820 111 K CB 2.094 34.660 32.500 0.110 0.000 1.292 111 K HN -0.142 nan 8.250 nan 0.000 0.436 112 L N 3.905 125.269 121.223 0.234 0.000 2.518 112 L HA 0.389 4.727 4.340 -0.003 0.000 0.262 112 L C -2.083 174.949 176.870 0.269 0.000 0.982 112 L CA -0.222 54.794 54.840 0.294 0.000 0.873 112 L CB 0.895 43.051 42.059 0.162 0.000 1.198 112 L HN 0.550 nan 8.230 nan 0.000 0.427 113 Y N 6.031 126.577 120.300 0.411 0.000 2.594 113 Y HA 0.518 5.066 4.550 -0.003 0.000 0.342 113 Y C 0.203 176.308 175.900 0.340 0.000 1.010 113 Y CA -0.407 57.943 58.100 0.418 0.000 1.270 113 Y CB 0.813 39.537 38.460 0.441 0.000 1.125 113 Y HN 0.506 nan 8.280 nan 0.000 0.513 114 I N 2.932 123.758 120.570 0.426 0.000 2.418 114 I HA 0.407 4.575 4.170 -0.003 0.000 0.287 114 I C -0.713 175.572 176.117 0.281 0.000 1.008 114 I CA -0.374 61.064 61.300 0.229 0.000 1.104 114 I CB 1.178 39.219 38.000 0.068 0.000 1.264 114 I HN 0.403 nan 8.210 nan 0.000 0.438 115 T N 7.338 122.017 114.554 0.209 0.000 2.743 115 T HA 0.323 4.671 4.350 -0.003 0.000 0.293 115 T C -0.383 174.330 174.700 0.021 0.000 0.945 115 T CA -0.513 61.695 62.100 0.179 0.000 1.030 115 T CB 0.551 69.523 68.868 0.173 0.000 0.912 115 T HN 0.461 nan 8.240 nan 0.000 0.483 116 K N 3.736 124.176 120.400 0.067 0.000 2.240 116 K HA 0.514 4.832 4.320 -0.003 0.000 0.271 116 K C -0.474 176.114 176.600 -0.019 0.000 1.018 116 K CA -0.495 55.799 56.287 0.012 0.000 0.874 116 K CB 1.495 34.000 32.500 0.008 0.000 1.098 116 K HN 0.528 nan 8.250 nan 0.000 0.458 117 I N 2.655 123.165 120.570 -0.101 0.000 2.412 117 I HA 0.190 4.358 4.170 -0.003 0.000 0.296 117 I C 0.052 176.247 176.117 0.130 0.000 0.987 117 I CA -0.831 60.376 61.300 -0.155 0.000 1.180 117 I CB 1.248 38.956 38.000 -0.486 0.000 1.340 117 I HN 0.562 nan 8.210 nan 0.000 0.455 118 H N 5.345 124.484 119.070 0.116 0.000 2.745 118 H HA 0.338 4.893 4.556 -0.002 0.000 0.235 118 H C -0.538 174.893 175.328 0.172 0.000 1.815 118 H CA -0.265 55.855 56.048 0.119 0.000 1.321 118 H CB -0.056 29.774 29.762 0.115 0.000 1.716 118 H HN 0.430 nan 8.280 nan 0.000 0.546 119 H N 1.056 120.196 119.070 0.116 0.000 3.060 119 H HA 0.334 4.889 4.556 -0.003 0.000 0.330 119 H C -1.640 173.636 175.328 -0.085 0.000 1.305 119 H CA -0.713 55.298 56.048 -0.061 0.000 1.209 119 H CB 1.705 31.322 29.762 -0.242 0.000 1.913 119 H HN 0.468 nan 8.280 nan 0.000 0.534 120 A N 4.702 127.216 122.820 -0.509 0.000 2.540 120 A HA 0.476 4.794 4.320 -0.003 0.000 0.340 120 A C -1.000 176.499 177.584 -0.141 0.000 1.424 120 A CA -0.476 51.455 52.037 -0.177 0.000 0.940 120 A CB -0.764 18.146 19.000 -0.149 0.000 1.149 120 A HN 0.311 nan 8.150 nan 0.000 0.505 121 F N 1.125 121.204 119.950 0.216 0.000 2.410 121 F HA 0.267 4.792 4.527 -0.003 0.000 0.334 121 F C 1.015 176.883 175.800 0.114 0.000 1.134 121 F CA -0.047 58.094 58.000 0.236 0.000 1.227 121 F CB 0.827 39.988 39.000 0.268 0.000 1.194 121 F HN 0.447 nan 8.300 nan 0.000 0.571 122 E N 1.500 121.859 120.200 0.265 0.000 2.290 122 E HA 0.463 4.812 4.350 -0.003 0.000 0.277 122 E C 0.204 176.866 176.600 0.103 0.000 1.035 122 E CA -0.107 56.384 56.400 0.151 0.000 0.873 122 E CB 1.029 30.797 29.700 0.114 0.000 1.029 122 E HN 0.798 nan 8.360 nan 0.000 0.419 123 G N 1.732 110.543 108.800 0.019 0.000 2.677 123 G HA2 0.335 4.293 3.960 -0.003 0.000 0.291 123 G HA3 0.335 4.293 3.960 -0.003 0.000 0.291 123 G C -0.508 174.310 174.900 -0.137 0.000 1.435 123 G CA -0.720 44.314 45.100 -0.111 0.000 0.826 123 G HN 0.392 nan 8.290 nan 0.000 0.491 124 D N -1.374 118.945 120.400 -0.136 0.000 2.454 124 D HA 0.190 4.828 4.640 -0.003 0.000 0.219 124 D C 0.794 177.096 176.300 0.003 0.000 1.081 124 D CA 0.312 54.307 54.000 -0.009 0.000 0.867 124 D CB 0.774 41.583 40.800 0.015 0.000 1.054 124 D HN 0.341 nan 8.370 nan 0.000 0.500 125 T N 0.123 114.573 114.554 -0.173 0.000 2.797 125 T HA 0.533 4.881 4.350 -0.003 0.000 0.279 125 T C -1.022 173.542 174.700 -0.226 0.000 0.991 125 T CA -0.521 61.546 62.100 -0.056 0.000 0.979 125 T CB 1.140 69.990 68.868 -0.029 0.000 0.943 125 T HN -0.087 nan 8.240 nan 0.000 0.444 126 F N 1.254 121.263 119.950 0.098 0.000 2.579 126 F HA 0.612 5.137 4.527 -0.003 0.000 0.324 126 F C -0.239 175.671 175.800 0.184 0.000 1.058 126 F CA -1.541 56.537 58.000 0.129 0.000 0.944 126 F CB 1.197 40.249 39.000 0.088 0.000 1.245 126 F HN 0.477 nan 8.300 nan 0.000 0.477 127 F N 4.442 124.520 119.950 0.214 0.000 2.438 127 F HA 0.482 5.007 4.527 -0.004 0.000 0.356 127 F C -2.256 173.597 175.800 0.088 0.000 1.099 127 F CA -3.056 54.985 58.000 0.068 0.000 1.185 127 F CB 0.450 39.411 39.000 -0.065 0.000 1.115 127 F HN 0.164 nan 8.300 nan 0.000 0.526 128 P HA -0.035 nan 4.420 nan 0.000 0.265 128 P C -0.586 176.480 177.300 -0.390 0.000 1.187 128 P CA 0.129 63.014 63.100 -0.358 0.000 0.766 128 P CB 0.424 31.919 31.700 -0.342 0.000 0.820 129 E N 2.156 122.238 120.200 -0.197 0.000 2.437 129 E HA 0.102 4.450 4.350 -0.003 0.000 0.263 129 E C -0.004 176.480 176.600 -0.193 0.000 1.030 129 E CA 0.765 57.072 56.400 -0.155 0.000 0.934 129 E CB 0.251 29.888 29.700 -0.105 0.000 0.943 129 E HN 0.413 nan 8.360 nan 0.000 0.444 130 M N 1.642 121.134 119.600 -0.180 0.000 2.386 130 M HA 0.126 4.604 4.480 -0.003 0.000 0.293 130 M C -0.664 175.537 176.300 -0.165 0.000 1.120 130 M CA -0.919 54.255 55.300 -0.210 0.000 0.909 130 M CB 2.165 34.573 32.600 -0.320 0.000 1.661 130 M HN 0.191 nan 8.290 nan 0.000 0.452 131 D N 3.419 123.751 120.400 -0.114 0.000 2.338 131 D HA 0.144 4.782 4.640 -0.003 0.000 0.255 131 D C 0.289 176.574 176.300 -0.024 0.000 1.237 131 D CA 0.094 54.068 54.000 -0.043 0.000 0.883 131 D CB 0.853 41.661 40.800 0.013 0.000 1.087 131 D HN 0.437 nan 8.370 nan 0.000 0.485 132 M N 2.104 121.689 119.600 -0.025 0.000 2.494 132 M HA 0.039 4.518 4.480 -0.003 0.000 0.232 132 M C 0.481 176.948 176.300 0.278 0.000 1.137 132 M CA 0.035 55.352 55.300 0.028 0.000 1.012 132 M CB -1.019 31.524 32.600 -0.094 0.000 1.567 132 M HN 0.149 nan 8.290 nan 0.000 0.486 133 T N 3.155 117.835 114.554 0.210 0.000 2.905 133 T HA 0.014 4.362 4.350 -0.003 0.000 0.299 133 T C 1.020 175.830 174.700 0.184 0.000 1.024 133 T CA 0.456 62.651 62.100 0.159 0.000 1.151 133 T CB 0.123 69.045 68.868 0.091 0.000 0.987 133 T HN 0.410 nan 8.240 nan 0.000 0.535 134 N N -0.285 118.461 118.700 0.077 0.000 2.965 134 N HA -0.141 4.597 4.740 -0.003 0.000 0.232 134 N C -0.777 174.638 175.510 -0.158 0.000 0.913 134 N CA 1.062 54.072 53.050 -0.067 0.000 0.981 134 N CB -1.267 37.119 38.487 -0.168 0.000 1.077 134 N HN 0.708 nan 8.380 nan 0.000 0.589 135 W N 1.507 122.817 121.300 0.016 0.000 2.449 135 W HA 0.594 5.251 4.660 -0.004 0.000 0.331 135 W C 0.702 177.284 176.519 0.105 0.000 1.119 135 W CA -0.316 57.059 57.345 0.049 0.000 1.240 135 W CB 0.924 30.386 29.460 0.004 0.000 1.251 135 W HN -0.167 nan 8.180 nan 0.000 0.576 136 K N 1.587 122.218 120.400 0.385 0.000 2.443 136 K HA 0.193 4.511 4.320 -0.003 0.000 0.252 136 K C -0.874 175.936 176.600 0.351 0.000 0.933 136 K CA -0.728 55.734 56.287 0.290 0.000 0.792 136 K CB 1.587 34.175 32.500 0.145 0.000 1.185 136 K HN 0.463 nan 8.250 nan 0.000 0.425 137 E N 2.813 123.173 120.200 0.266 0.000 2.290 137 E HA 0.068 4.416 4.350 -0.003 0.000 0.277 137 E C 0.337 176.938 176.600 0.001 0.000 1.035 137 E CA -0.231 56.146 56.400 -0.039 0.000 0.873 137 E CB 0.761 30.375 29.700 -0.144 0.000 1.029 137 E HN 0.480 nan 8.360 nan 0.000 0.419 138 V N 2.724 122.638 119.914 -0.000 0.000 3.605 138 V HA 0.402 4.520 4.120 -0.003 0.000 0.284 138 V C -0.192 175.997 176.094 0.160 0.000 1.386 138 V CA -0.301 62.043 62.300 0.073 0.000 1.053 138 V CB -0.130 31.741 31.823 0.079 0.000 0.857 138 V HN 0.489 nan 8.190 nan 0.000 0.436 139 F N 0.081 119.976 119.950 -0.092 0.000 2.672 139 F HA 0.758 5.284 4.527 -0.002 0.000 0.311 139 F C -1.643 174.084 175.800 -0.123 0.000 1.113 139 F CA -0.813 57.149 58.000 -0.065 0.000 0.996 139 F CB 1.959 40.955 39.000 -0.007 0.000 1.286 139 F HN -0.056 nan 8.300 nan 0.000 0.441 140 V N 5.396 124.727 119.914 -0.972 0.000 2.852 140 V HA 0.709 4.827 4.120 -0.003 0.000 0.300 140 V C -2.080 173.503 176.094 -0.853 0.000 1.205 140 V CA 0.029 61.762 62.300 -0.944 0.000 0.940 140 V CB 1.833 33.266 31.823 -0.650 0.000 1.047 140 V HN 1.033 nan 8.190 nan 0.000 0.429 141 E N 4.674 124.481 120.200 -0.656 0.000 2.335 141 E HA 0.365 4.713 4.350 -0.003 0.000 0.280 141 E C -1.362 174.974 176.600 -0.440 0.000 0.918 141 E CA -0.871 55.316 56.400 -0.355 0.000 0.765 141 E CB 2.154 31.696 29.700 -0.265 0.000 1.218 141 E HN 0.829 nan 8.360 nan 0.000 0.425 142 K N 2.183 122.180 120.400 -0.671 0.000 2.484 142 K HA 0.151 4.469 4.320 -0.003 0.000 0.280 142 K C 0.228 176.262 176.600 -0.943 0.000 1.013 142 K CA 0.548 55.992 56.287 -1.406 0.000 1.029 142 K CB 0.391 32.339 32.500 -0.920 0.000 0.902 142 K HN 0.608 nan 8.250 nan 0.000 0.481 143 G N 3.134 111.145 108.800 -1.316 0.000 2.653 143 G HA2 0.142 4.100 3.960 -0.003 0.000 0.265 143 G HA3 0.142 4.100 3.960 -0.003 0.000 0.265 143 G C -0.610 173.758 174.900 -0.887 0.000 1.237 143 G CA -0.775 43.555 45.100 -1.283 0.000 0.946 143 G HN 0.650 nan 8.290 nan 0.000 0.522 144 L N 0.705 121.630 121.223 -0.498 0.000 2.278 144 L HA 0.322 4.660 4.340 -0.003 0.000 0.287 144 L C -0.152 176.615 176.870 -0.171 0.000 1.072 144 L CA -0.227 54.480 54.840 -0.222 0.000 0.819 144 L CB 0.556 42.605 42.059 -0.016 0.000 1.176 144 L HN 0.374 nan 8.230 nan 0.000 0.435 145 T N 3.969 118.419 114.554 -0.173 0.000 2.767 145 T HA 0.516 4.864 4.350 -0.003 0.000 0.284 145 T C -0.657 174.027 174.700 -0.027 0.000 0.973 145 T CA -0.547 61.517 62.100 -0.061 0.000 0.996 145 T CB 1.449 70.264 68.868 -0.088 0.000 0.927 145 T HN 0.792 nan 8.240 nan 0.000 0.456 146 D N 0.894 121.299 120.400 0.007 0.000 3.145 146 D HA 0.183 4.821 4.640 -0.003 0.000 0.345 146 D C 0.746 177.044 176.300 -0.004 0.000 1.391 146 D CA -0.719 53.280 54.000 -0.001 0.000 0.930 146 D CB 0.244 41.049 40.800 0.008 0.000 1.451 146 D HN 0.306 nan 8.370 nan 0.000 0.555 147 E N -0.519 119.679 120.200 -0.003 0.000 2.110 147 E HA -0.105 4.243 4.350 -0.003 0.000 0.193 147 E C 1.314 177.915 176.600 0.002 0.000 0.988 147 E CA 0.860 57.254 56.400 -0.009 0.000 0.804 147 E CB 0.037 29.735 29.700 -0.004 0.000 0.745 147 E HN 0.264 nan 8.360 nan 0.000 0.458 148 K N 0.385 120.800 120.400 0.024 0.000 2.365 148 K HA 0.068 4.386 4.320 -0.003 0.000 0.197 148 K C 0.353 176.996 176.600 0.071 0.000 1.042 148 K CA 0.328 56.641 56.287 0.043 0.000 0.987 148 K CB 0.273 32.802 32.500 0.049 0.000 0.779 148 K HN 0.070 nan 8.250 nan 0.000 0.484 149 N N 1.923 120.672 118.700 0.081 0.000 2.841 149 N HA 0.121 4.860 4.740 -0.003 0.000 0.257 149 N C -2.456 173.116 175.510 0.104 0.000 1.396 149 N CA -1.019 52.119 53.050 0.146 0.000 0.823 149 N CB 1.579 40.205 38.487 0.232 0.000 1.162 149 N HN -0.048 nan 8.380 nan 0.000 0.503 150 P HA 0.045 nan 4.420 nan 0.000 0.256 150 P C -0.788 176.251 177.300 -0.436 0.000 1.335 150 P CA 0.414 63.350 63.100 -0.273 0.000 0.808 150 P CB -0.161 31.282 31.700 -0.428 0.000 1.305 151 Y N -1.525 118.814 120.300 0.065 0.000 2.570 151 Y HA 0.407 4.955 4.550 -0.004 0.000 0.345 151 Y C 0.867 176.826 175.900 0.099 0.000 1.014 151 Y CA -0.986 57.153 58.100 0.065 0.000 1.063 151 Y CB 0.964 39.441 38.460 0.028 0.000 1.272 151 Y HN -0.424 nan 8.280 nan 0.000 0.477 152 T N 2.916 117.600 114.554 0.216 0.000 2.743 152 T HA 0.415 4.763 4.350 -0.003 0.000 0.293 152 T C -1.160 173.446 174.700 -0.157 0.000 0.945 152 T CA -0.400 61.712 62.100 0.020 0.000 1.030 152 T CB -0.586 68.351 68.868 0.114 0.000 0.912 152 T HN 0.521 nan 8.240 nan 0.000 0.483 153 Y N 0.783 120.815 120.300 -0.446 0.000 2.588 153 Y HA 0.775 5.323 4.550 -0.003 0.000 0.343 153 Y C -1.731 173.809 175.900 -0.600 0.000 1.065 153 Y CA -1.869 55.896 58.100 -0.559 0.000 1.038 153 Y CB 1.266 39.430 38.460 -0.494 0.000 1.297 153 Y HN 0.432 nan 8.280 nan 0.000 0.467 154 Y N 0.608 120.678 120.300 -0.382 0.000 2.477 154 Y HA 0.468 5.017 4.550 -0.002 0.000 0.347 154 Y C -1.329 174.413 175.900 -0.264 0.000 0.981 154 Y CA -1.485 56.392 58.100 -0.371 0.000 1.033 154 Y CB 1.910 40.300 38.460 -0.118 0.000 1.245 154 Y HN 0.625 nan 8.280 nan 0.000 0.455 155 Y N 3.355 123.582 120.300 -0.122 0.000 2.383 155 Y HA 0.316 4.865 4.550 -0.003 0.000 0.344 155 Y C 0.193 175.978 175.900 -0.192 0.000 0.986 155 Y CA -0.337 57.693 58.100 -0.118 0.000 1.175 155 Y CB 0.379 38.635 38.460 -0.339 0.000 1.152 155 Y HN 0.464 nan 8.280 nan 0.000 0.511 156 H N 2.538 121.692 119.070 0.141 0.000 2.492 156 H HA 0.572 5.126 4.556 -0.004 0.000 0.345 156 H C -0.989 174.402 175.328 0.104 0.000 1.136 156 H CA -0.938 55.106 56.048 -0.006 0.000 1.202 156 H CB 2.339 32.076 29.762 -0.042 0.000 1.524 156 H HN 0.336 nan 8.280 nan 0.000 0.506 157 V N 3.977 123.947 119.914 0.092 0.000 2.588 157 V HA 0.260 4.378 4.120 -0.003 0.000 0.304 157 V C -1.076 174.956 176.094 -0.104 0.000 1.042 157 V CA -0.793 61.552 62.300 0.074 0.000 0.877 157 V CB 1.357 33.257 31.823 0.129 0.000 0.996 157 V HN 0.623 nan 8.190 nan 0.000 0.425 158 Y N 1.784 122.160 120.300 0.127 0.000 2.485 158 Y HA 0.664 5.212 4.550 -0.004 0.000 0.345 158 Y C 0.195 176.264 175.900 0.282 0.000 0.998 158 Y CA -0.815 57.419 58.100 0.223 0.000 1.059 158 Y CB 2.124 40.738 38.460 0.256 0.000 1.234 158 Y HN 0.575 nan 8.280 nan 0.000 0.461 159 E N 1.780 122.235 120.200 0.425 0.000 2.234 159 E HA 0.274 4.622 4.350 -0.003 0.000 0.266 159 E C -1.150 175.412 176.600 -0.063 0.000 0.877 159 E CA -1.295 55.218 56.400 0.188 0.000 0.758 159 E CB 2.148 31.882 29.700 0.055 0.000 1.170 159 E HN 0.234 nan 8.360 nan 0.000 0.415 160 K N 2.680 122.670 120.400 -0.684 0.000 2.297 160 K HA 0.065 4.384 4.320 -0.003 0.000 0.286 160 K C -0.454 175.822 176.600 -0.539 0.000 1.053 160 K CA -0.318 55.239 56.287 -1.217 0.000 0.940 160 K CB 0.762 32.161 32.500 -1.835 0.000 1.019 160 K HN 0.491 nan 8.250 nan 0.000 0.475 161 Q N 3.995 123.557 119.800 -0.396 0.000 2.641 161 Q HA 0.005 4.343 4.340 -0.003 0.000 0.225 161 Q C -0.042 175.825 176.000 -0.222 0.000 1.309 161 Q CA 0.061 55.730 55.803 -0.223 0.000 0.935 161 Q CB -0.140 28.514 28.738 -0.140 0.000 1.557 161 Q HN 0.495 nan 8.270 nan 0.000 0.563 162 Q N 0.000 119.669 119.800 -0.218 0.000 2.315 162 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 162 Q CA 0.000 55.688 55.803 -0.192 0.000 1.022 162 Q CB 0.000 28.657 28.738 -0.136 0.000 1.108 162 Q HN 0.000 nan 8.270 nan 0.000 0.481