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 3ifp_1_D DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSQNIV HSNGNTYLEW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV YYcFQGSHVP DATA SEQUENCE LTFGAGTKLE LKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNE 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.291 176.300 -0.015 0.000 2.045 1 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 1 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 2 V N 2.402 122.315 119.914 -0.002 0.000 2.439 2 V HA 0.245 4.365 4.120 -0.000 0.000 0.271 2 V C 0.257 176.349 176.094 -0.003 0.000 1.040 2 V CA -0.413 61.896 62.300 0.015 0.000 1.002 2 V CB 0.719 32.566 31.823 0.041 0.000 1.000 2 V HN 0.472 nan 8.190 nan 0.000 0.477 3 L N 7.320 128.550 121.223 0.011 0.000 2.257 3 L HA 0.510 4.850 4.340 -0.000 0.000 0.290 3 L C -0.007 176.879 176.870 0.027 0.000 1.044 3 L CA -0.015 54.837 54.840 0.018 0.000 0.810 3 L CB 0.972 43.047 42.059 0.025 0.000 1.193 3 L HN 0.515 nan 8.230 nan 0.000 0.425 4 M N 4.519 124.133 119.600 0.023 0.000 2.084 4 M HA 0.328 4.808 4.480 -0.000 0.000 0.351 4 M C -0.299 176.044 176.300 0.071 0.000 1.240 4 M CA -0.146 55.177 55.300 0.037 0.000 1.083 4 M CB 0.478 33.077 32.600 -0.001 0.000 1.593 4 M HN 0.583 nan 8.290 nan 0.000 0.463 5 T N 2.155 116.758 114.554 0.081 0.000 2.809 5 T HA 0.570 4.920 4.350 -0.000 0.000 0.296 5 T C -0.014 174.755 174.700 0.113 0.000 1.015 5 T CA -0.874 61.279 62.100 0.090 0.000 0.954 5 T CB 1.396 70.306 68.868 0.070 0.000 0.950 5 T HN 0.543 nan 8.240 nan 0.000 0.450 6 Q N 1.739 121.619 119.800 0.133 0.000 2.205 6 Q HA 0.703 5.042 4.340 -0.000 0.000 0.249 6 Q C -0.510 175.573 176.000 0.138 0.000 0.948 6 Q CA -0.856 55.050 55.803 0.172 0.000 0.895 6 Q CB 1.585 30.451 28.738 0.215 0.000 1.249 6 Q HN 0.724 nan 8.270 nan 0.000 0.458 7 T N 1.213 115.853 114.554 0.144 0.000 3.041 7 T HA 0.382 4.732 4.350 -0.000 0.000 0.321 7 T C -2.624 172.128 174.700 0.087 0.000 1.184 7 T CA -1.230 60.928 62.100 0.097 0.000 1.050 7 T CB 1.669 70.582 68.868 0.076 0.000 1.159 7 T HN 0.307 nan 8.240 nan 0.000 0.469 8 P HA 0.390 nan 4.420 nan 0.000 0.286 8 P C 0.572 177.908 177.300 0.060 0.000 1.293 8 P CA -0.651 62.478 63.100 0.047 0.000 0.770 8 P CB 0.749 32.467 31.700 0.029 0.000 1.206 9 L N -1.489 119.760 121.223 0.044 0.000 2.408 9 L HA 0.129 4.469 4.340 -0.000 0.000 0.215 9 L C 0.411 177.302 176.870 0.035 0.000 1.081 9 L CA 0.948 55.815 54.840 0.045 0.000 0.840 9 L CB -0.085 41.993 42.059 0.031 0.000 1.002 9 L HN 0.285 nan 8.230 nan 0.000 0.468 10 S N 0.606 116.320 115.700 0.023 0.000 2.513 10 S HA 0.586 5.055 4.470 -0.000 0.000 0.299 10 S C -0.850 173.770 174.600 0.033 0.000 1.087 10 S CA -0.402 57.813 58.200 0.026 0.000 1.012 10 S CB 2.848 66.046 63.200 -0.005 0.000 1.044 10 S HN 0.009 nan 8.310 nan 0.000 0.485 11 L N 3.419 124.673 121.223 0.051 0.000 2.529 11 L HA 0.506 4.846 4.340 -0.000 0.000 0.258 11 L C -3.082 173.827 176.870 0.065 0.000 1.032 11 L CA -1.923 52.943 54.840 0.043 0.000 0.899 11 L CB 1.077 43.150 42.059 0.023 0.000 1.174 11 L HN 0.302 nan 8.230 nan 0.000 0.458 12 P HA 0.366 nan 4.420 nan 0.000 0.282 12 P C -1.062 176.282 177.300 0.074 0.000 1.274 12 P CA -0.101 63.070 63.100 0.118 0.000 0.770 12 P CB 1.192 33.004 31.700 0.186 0.000 0.867 13 V N 0.542 120.489 119.914 0.056 0.000 2.876 13 V HA 0.639 4.759 4.120 -0.000 0.000 0.312 13 V C -0.179 175.923 176.094 0.013 0.000 1.085 13 V CA -0.779 61.533 62.300 0.021 0.000 0.945 13 V CB 2.189 34.010 31.823 -0.004 0.000 1.017 13 V HN 0.260 nan 8.190 nan 0.000 0.428 14 S N 3.198 118.896 115.700 -0.002 0.000 2.562 14 S HA 0.599 5.069 4.470 -0.000 0.000 0.275 14 S C -0.003 174.587 174.600 -0.018 0.000 1.281 14 S CA -0.563 57.630 58.200 -0.013 0.000 1.045 14 S CB 0.798 63.989 63.200 -0.016 0.000 0.962 14 S HN 0.722 nan 8.310 nan 0.000 0.503 15 L N 2.759 123.972 121.223 -0.018 0.000 2.559 15 L HA 0.166 4.506 4.340 -0.000 0.000 0.274 15 L C 1.480 178.335 176.870 -0.025 0.000 1.205 15 L CA 0.595 55.424 54.840 -0.018 0.000 0.907 15 L CB -0.338 41.712 42.059 -0.015 0.000 1.153 15 L HN 1.093 nan 8.230 nan 0.000 0.490 16 G N 1.954 110.734 108.800 -0.033 0.000 2.157 16 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.239 16 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.239 16 G C -0.022 174.851 174.900 -0.046 0.000 0.982 16 G CA -0.241 44.836 45.100 -0.039 0.000 0.650 16 G HN 0.613 nan 8.290 nan 0.000 0.527 17 D N 0.440 120.811 120.400 -0.048 0.000 2.423 17 D HA 0.507 5.147 4.640 -0.000 0.000 0.255 17 D C 0.947 177.200 176.300 -0.077 0.000 1.174 17 D CA -0.098 53.871 54.000 -0.052 0.000 1.008 17 D CB 0.423 41.198 40.800 -0.041 0.000 1.101 17 D HN 0.406 nan 8.370 nan 0.000 0.516 18 Q N -0.497 119.256 119.800 -0.078 0.000 2.221 18 Q HA 0.682 5.021 4.340 -0.000 0.000 0.242 18 Q C -0.962 174.973 176.000 -0.107 0.000 0.940 18 Q CA -0.815 54.925 55.803 -0.105 0.000 0.896 18 Q CB 1.732 30.415 28.738 -0.092 0.000 1.226 18 Q HN 0.452 nan 8.270 nan 0.000 0.463 19 A N 1.040 123.773 122.820 -0.146 0.000 2.459 19 A HA 0.587 4.907 4.320 -0.000 0.000 0.296 19 A C -1.068 176.409 177.584 -0.179 0.000 1.039 19 A CA -0.509 51.440 52.037 -0.145 0.000 0.698 19 A CB 1.916 20.819 19.000 -0.162 0.000 1.261 19 A HN 0.523 nan 8.150 nan 0.000 0.405 20 S N 0.487 116.104 115.700 -0.140 0.000 2.621 20 S HA 0.848 5.318 4.470 -0.000 0.000 0.302 20 S C -0.635 173.883 174.600 -0.138 0.000 1.093 20 S CA -0.393 57.719 58.200 -0.147 0.000 1.017 20 S CB 0.937 64.085 63.200 -0.087 0.000 1.077 20 S HN 0.553 nan 8.310 nan 0.000 0.517 21 I N 1.548 122.028 120.570 -0.150 0.000 2.548 21 I HA 0.282 4.452 4.170 -0.000 0.000 0.287 21 I C -0.452 175.726 176.117 0.102 0.000 1.103 21 I CA -0.336 60.931 61.300 -0.055 0.000 1.049 21 I CB 2.124 40.031 38.000 -0.155 0.000 1.232 21 I HN 0.474 nan 8.210 nan 0.000 0.429 22 S N 4.924 120.729 115.700 0.175 0.000 2.578 22 S HA 0.593 5.063 4.470 -0.000 0.000 0.283 22 S C -0.843 173.966 174.600 0.349 0.000 1.195 22 S CA -0.355 57.992 58.200 0.244 0.000 1.050 22 S CB 1.286 64.570 63.200 0.140 0.000 1.012 22 S HN 0.762 nan 8.310 nan 0.000 0.511 23 c N 6.203 125.040 118.600 0.395 0.000 2.516 23 c HA 0.702 5.272 4.570 -0.000 0.000 0.338 23 c C -0.789 173.470 174.090 0.282 0.000 1.132 23 c CA -0.605 55.907 56.329 0.305 0.000 1.310 23 c CB 0.230 42.853 42.510 0.188 0.000 1.898 23 c HN 1.056 nan 8.230 nan 0.000 0.452 24 R N 3.539 124.148 120.500 0.181 0.000 2.534 24 R HA 0.651 4.991 4.340 -0.000 0.000 0.301 24 R C -0.013 176.363 176.300 0.127 0.000 0.961 24 R CA -0.035 56.144 56.100 0.132 0.000 0.871 24 R CB 2.233 32.568 30.300 0.060 0.000 1.170 24 R HN 0.939 nan 8.270 nan 0.000 0.446 25 S N 0.790 116.581 115.700 0.152 0.000 2.610 25 S HA 0.053 4.523 4.470 -0.000 0.000 0.273 25 S C 1.160 175.802 174.600 0.070 0.000 1.274 25 S CA -0.442 57.828 58.200 0.116 0.000 1.023 25 S CB 1.793 65.090 63.200 0.162 0.000 0.962 25 S HN 0.708 nan 8.310 nan 0.000 0.523 26 S N 0.340 116.071 115.700 0.052 0.000 2.507 26 S HA 0.004 4.474 4.470 -0.000 0.000 0.235 26 S C 0.526 175.148 174.600 0.036 0.000 0.988 26 S CA 0.430 58.651 58.200 0.036 0.000 0.944 26 S CB -0.854 62.361 63.200 0.026 0.000 0.762 26 S HN 1.009 nan 8.310 nan 0.000 0.526 27 Q N -0.153 119.681 119.800 0.057 0.000 2.702 27 Q HA 0.265 4.605 4.340 -0.000 0.000 0.289 27 Q C -1.455 174.606 176.000 0.102 0.000 0.923 27 Q CA -1.036 54.804 55.803 0.062 0.000 0.787 27 Q CB 0.158 28.925 28.738 0.047 0.000 1.476 27 Q HN 0.115 nan 8.270 nan 0.000 0.402 28 N N 1.783 120.540 118.700 0.094 0.000 2.357 28 N HA -0.033 4.707 4.740 -0.000 0.000 0.257 28 N C 0.294 175.893 175.510 0.148 0.000 1.250 28 N CA 0.709 53.823 53.050 0.107 0.000 0.862 28 N CB 0.382 38.918 38.487 0.081 0.000 1.066 28 N HN 0.662 nan 8.380 nan 0.000 0.468 29 I N 0.674 121.304 120.570 0.099 0.000 3.569 29 I HA 0.220 4.390 4.170 -0.000 0.000 0.334 29 I C -0.775 175.311 176.117 -0.052 0.000 1.570 29 I CA -0.677 60.597 61.300 -0.043 0.000 1.082 29 I CB 0.418 38.384 38.000 -0.057 0.000 1.323 29 I HN -0.024 nan 8.210 nan 0.000 0.489 30 V N 3.359 123.278 119.914 0.009 0.000 2.356 30 V HA 0.157 4.277 4.120 -0.000 0.000 0.258 30 V C 0.862 176.977 176.094 0.034 0.000 1.065 30 V CA -0.254 62.056 62.300 0.016 0.000 0.935 30 V CB -0.298 31.544 31.823 0.030 0.000 1.061 30 V HN 0.445 nan 8.190 nan 0.000 0.484 31 H N 3.821 122.873 119.070 -0.031 0.000 3.025 31 H HA -0.067 4.489 4.556 -0.000 0.000 0.365 31 H C 1.493 176.852 175.328 0.052 0.000 1.204 31 H CA 1.127 57.204 56.048 0.048 0.000 1.406 31 H CB 1.056 30.949 29.762 0.218 0.000 1.355 31 H HN 0.729 nan 8.280 nan 0.000 0.610 32 S N 1.426 117.010 115.700 -0.193 0.000 2.561 32 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 32 S C 1.142 175.832 174.600 0.148 0.000 0.977 32 S CA 0.567 58.753 58.200 -0.023 0.000 0.926 32 S CB -0.181 62.953 63.200 -0.111 0.000 0.769 32 S HN 0.752 nan 8.310 nan 0.000 0.533 33 N N 0.990 119.924 118.700 0.389 0.000 2.336 33 N HA 0.279 5.019 4.740 -0.000 0.000 0.189 33 N C 1.216 176.804 175.510 0.131 0.000 1.113 33 N CA 0.642 53.837 53.050 0.243 0.000 0.858 33 N CB -0.260 38.376 38.487 0.247 0.000 0.970 33 N HN 0.507 nan 8.380 nan 0.000 0.471 34 G N -0.699 108.168 108.800 0.112 0.000 2.213 34 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.236 34 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.236 34 G C -0.437 174.443 174.900 -0.034 0.000 0.991 34 G CA -0.209 44.912 45.100 0.035 0.000 0.629 34 G HN 0.433 nan 8.290 nan 0.000 0.517 35 N N 1.432 120.072 118.700 -0.100 0.000 2.472 35 N HA 0.476 5.216 4.740 -0.000 0.000 0.277 35 N C -0.258 174.974 175.510 -0.463 0.000 1.081 35 N CA 0.332 53.164 53.050 -0.364 0.000 0.973 35 N CB 1.215 39.308 38.487 -0.657 0.000 1.105 35 N HN 0.146 nan 8.380 nan 0.000 0.470 36 T N 3.131 117.469 114.554 -0.361 0.000 2.747 36 T HA 0.177 4.527 4.350 -0.000 0.000 0.301 36 T C 0.096 174.590 174.700 -0.345 0.000 0.952 36 T CA -0.182 61.767 62.100 -0.252 0.000 0.983 36 T CB -0.456 68.370 68.868 -0.069 0.000 0.930 36 T HN 0.255 nan 8.240 nan 0.000 0.494 37 Y N 3.424 123.686 120.300 -0.063 0.000 2.667 37 Y HA 0.361 4.911 4.550 -0.000 0.000 0.340 37 Y C 0.261 176.084 175.900 -0.128 0.000 1.303 37 Y CA -0.879 57.193 58.100 -0.047 0.000 1.769 37 Y CB -0.225 38.226 38.460 -0.016 0.000 1.804 37 Y HN 0.473 nan 8.280 nan 0.000 0.451 38 L N 2.546 123.690 121.223 -0.132 0.000 2.282 38 L HA 0.502 4.842 4.340 -0.000 0.000 0.288 38 L C -0.706 176.096 176.870 -0.114 0.000 1.033 38 L CA -0.169 54.481 54.840 -0.317 0.000 0.807 38 L CB 0.990 42.577 42.059 -0.786 0.000 1.209 38 L HN 0.373 nan 8.230 nan 0.000 0.423 39 E N 3.342 123.525 120.200 -0.029 0.000 2.367 39 E HA 0.399 4.749 4.350 -0.000 0.000 0.273 39 E C -1.911 174.681 176.600 -0.013 0.000 0.903 39 E CA -0.462 55.982 56.400 0.074 0.000 0.764 39 E CB 1.536 31.377 29.700 0.234 0.000 1.252 39 E HN 0.469 nan 8.360 nan 0.000 0.446 40 W N 1.299 122.621 121.300 0.036 0.000 2.573 40 W HA 0.501 5.161 4.660 -0.000 0.000 0.326 40 W C -0.859 175.608 176.519 -0.087 0.000 1.049 40 W CA -0.336 57.091 57.345 0.137 0.000 1.220 40 W CB 1.010 30.561 29.460 0.153 0.000 1.373 40 W HN 0.439 nan 8.180 nan 0.000 0.507 41 Y N 2.750 123.335 120.300 0.475 0.000 2.499 41 Y HA 0.622 5.172 4.550 -0.000 0.000 0.347 41 Y C -0.601 175.436 175.900 0.228 0.000 0.987 41 Y CA -1.461 56.812 58.100 0.288 0.000 1.044 41 Y CB 1.906 40.512 38.460 0.244 0.000 1.245 41 Y HN 0.186 nan 8.280 nan 0.000 0.461 42 L N 2.877 124.192 121.223 0.152 0.000 2.385 42 L HA 0.581 4.920 4.340 -0.000 0.000 0.273 42 L C -1.266 175.568 176.870 -0.060 0.000 0.990 42 L CA -0.522 54.200 54.840 -0.195 0.000 0.821 42 L CB 2.049 43.862 42.059 -0.411 0.000 1.279 42 L HN 0.731 nan 8.230 nan 0.000 0.412 43 Q N 4.172 123.924 119.800 -0.079 0.000 2.310 43 Q HA 0.481 4.821 4.340 -0.000 0.000 0.270 43 Q C -1.355 174.623 176.000 -0.036 0.000 1.025 43 Q CA -0.761 55.050 55.803 0.012 0.000 0.772 43 Q CB 1.560 30.394 28.738 0.161 0.000 1.253 43 Q HN 0.704 nan 8.270 nan 0.000 0.450 44 K N 3.508 123.894 120.400 -0.023 0.000 2.087 44 K HA 0.490 4.809 4.320 -0.000 0.000 0.255 44 K C -2.527 174.076 176.600 0.005 0.000 0.988 44 K CA -2.036 54.243 56.287 -0.014 0.000 0.915 44 K CB 0.633 33.128 32.500 -0.009 0.000 1.043 44 K HN 0.420 nan 8.250 nan 0.000 0.457 45 P HA -0.052 nan 4.420 nan 0.000 0.263 45 P C 0.618 177.925 177.300 0.011 0.000 1.195 45 P CA 0.899 64.009 63.100 0.017 0.000 0.762 45 P CB 0.236 31.947 31.700 0.018 0.000 0.799 46 G N 1.515 110.322 108.800 0.011 0.000 2.184 46 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.264 46 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.264 46 G C 0.188 175.088 174.900 -0.001 0.000 0.975 46 G CA -0.187 44.916 45.100 0.005 0.000 0.642 46 G HN 0.565 nan 8.290 nan 0.000 0.536 47 Q N 0.482 120.282 119.800 0.000 0.000 2.199 47 Q HA 0.602 4.942 4.340 -0.000 0.000 0.232 47 Q C 0.805 176.799 176.000 -0.011 0.000 0.969 47 Q CA 0.175 55.976 55.803 -0.004 0.000 0.925 47 Q CB 1.506 30.244 28.738 -0.000 0.000 1.198 47 Q HN 0.675 nan 8.270 nan 0.000 0.494 48 S N 0.306 115.995 115.700 -0.018 0.000 2.655 48 S HA 0.474 4.944 4.470 -0.000 0.000 0.265 48 S C -2.366 172.224 174.600 -0.018 0.000 1.240 48 S CA -1.042 57.136 58.200 -0.036 0.000 0.986 48 S CB 0.454 63.628 63.200 -0.044 0.000 0.985 48 S HN 0.238 nan 8.310 nan 0.000 0.562 49 P HA 0.356 nan 4.420 nan 0.000 0.274 49 P C -1.220 176.131 177.300 0.085 0.000 1.237 49 P CA -0.462 62.659 63.100 0.035 0.000 0.793 49 P CB 0.304 31.974 31.700 -0.051 0.000 0.977 50 K N 0.823 121.309 120.400 0.143 0.000 2.464 50 K HA 0.605 4.925 4.320 -0.000 0.000 0.253 50 K C -1.282 175.351 176.600 0.055 0.000 0.933 50 K CA -1.167 55.180 56.287 0.101 0.000 0.801 50 K CB 1.219 33.742 32.500 0.039 0.000 1.271 50 K HN 0.104 nan 8.250 nan 0.000 0.430 51 L N 4.145 125.294 121.223 -0.123 0.000 2.361 51 L HA 0.180 4.520 4.340 -0.000 0.000 0.278 51 L C -0.020 176.709 176.870 -0.235 0.000 1.113 51 L CA 0.101 54.645 54.840 -0.494 0.000 0.849 51 L CB 0.059 41.663 42.059 -0.758 0.000 1.155 51 L HN 0.882 nan 8.230 nan 0.000 0.452 52 L N 4.799 125.906 121.223 -0.194 0.000 2.265 52 L HA 0.285 4.625 4.340 -0.000 0.000 0.195 52 L C 0.056 176.971 176.870 0.075 0.000 1.083 52 L CA 0.114 54.916 54.840 -0.062 0.000 0.798 52 L CB -0.073 41.922 42.059 -0.107 0.000 0.989 52 L HN 0.414 nan 8.230 nan 0.000 0.472 53 I N -0.727 119.912 120.570 0.115 0.000 2.569 53 I HA 0.324 4.494 4.170 -0.000 0.000 0.296 53 I C -0.775 175.469 176.117 0.211 0.000 1.028 53 I CA -0.741 60.685 61.300 0.210 0.000 1.082 53 I CB 1.887 40.062 38.000 0.291 0.000 1.264 53 I HN 0.025 nan 8.210 nan 0.000 0.429 54 Y N 2.190 122.527 120.300 0.062 0.000 2.609 54 Y HA 0.575 5.125 4.550 -0.000 0.000 0.342 54 Y C -0.049 175.888 175.900 0.062 0.000 1.058 54 Y CA -2.049 56.078 58.100 0.045 0.000 1.055 54 Y CB 1.088 39.567 38.460 0.032 0.000 1.292 54 Y HN 0.497 nan 8.280 nan 0.000 0.476 55 K N 1.980 122.394 120.400 0.024 0.000 3.177 55 K HA -0.246 4.074 4.320 -0.000 0.000 0.266 55 K C 0.350 176.870 176.600 -0.133 0.000 0.937 55 K CA 1.012 57.230 56.287 -0.114 0.000 0.702 55 K CB -1.536 30.868 32.500 -0.160 0.000 1.365 55 K HN 0.939 nan 8.250 nan 0.000 0.466 56 V N -3.308 116.566 119.914 -0.066 0.000 0.473 56 V HA -0.453 3.667 4.120 -0.000 0.000 0.092 56 V C 1.255 177.401 176.094 0.087 0.000 2.433 56 V CA 2.669 64.983 62.300 0.025 0.000 3.661 56 V CB -1.350 30.517 31.823 0.073 0.000 0.941 56 V HN 0.743 nan 8.190 nan 0.000 0.987 57 S N -1.468 114.223 115.700 -0.016 0.000 2.733 57 S HA 0.287 4.757 4.470 -0.000 0.000 0.247 57 S C 0.107 174.658 174.600 -0.081 0.000 1.043 57 S CA 0.031 58.226 58.200 -0.007 0.000 1.066 57 S CB 0.051 63.255 63.200 0.006 0.000 1.045 57 S HN 0.731 nan 8.310 nan 0.000 0.586 58 N N 2.547 121.102 118.700 -0.241 0.000 2.422 58 N HA 0.265 5.005 4.740 -0.000 0.000 0.264 58 N C -0.671 174.760 175.510 -0.131 0.000 1.063 58 N CA -0.338 52.500 53.050 -0.353 0.000 0.959 58 N CB 0.924 38.788 38.487 -1.039 0.000 1.087 58 N HN 0.246 nan 8.380 nan 0.000 0.483 59 R N 1.567 122.092 120.500 0.043 0.000 2.438 59 R HA 0.121 4.461 4.340 -0.000 0.000 0.287 59 R C -0.113 176.386 176.300 0.333 0.000 1.077 59 R CA -0.290 55.907 56.100 0.161 0.000 1.034 59 R CB 0.548 30.913 30.300 0.108 0.000 0.993 59 R HN 0.441 nan 8.270 nan 0.000 0.459 60 F N 1.491 121.556 119.950 0.192 0.000 2.429 60 F HA 0.074 4.601 4.527 -0.000 0.000 0.348 60 F C 0.584 176.420 175.800 0.059 0.000 1.109 60 F CA -0.344 57.745 58.000 0.148 0.000 1.232 60 F CB 1.224 40.244 39.000 0.033 0.000 1.157 60 F HN 0.352 nan 8.300 nan 0.000 0.564 61 S N 3.656 118.918 115.700 -0.731 0.000 2.555 61 S HA 0.394 4.863 4.470 -0.000 0.000 0.293 61 S C 0.808 175.076 174.600 -0.553 0.000 1.248 61 S CA 1.007 58.883 58.200 -0.539 0.000 1.096 61 S CB -0.711 62.225 63.200 -0.440 0.000 0.881 61 S HN 1.466 nan 8.310 nan 0.000 0.498 62 G N 3.008 111.658 108.800 -0.250 0.000 2.205 62 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.180 62 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.180 62 G C -0.226 174.635 174.900 -0.065 0.000 1.004 62 G CA -0.133 44.877 45.100 -0.149 0.000 0.670 62 G HN 0.819 nan 8.290 nan 0.000 0.496 63 V N 2.130 122.017 119.914 -0.045 0.000 2.398 63 V HA 0.532 4.652 4.120 -0.000 0.000 0.286 63 V C -1.859 174.275 176.094 0.067 0.000 1.026 63 V CA -1.700 60.592 62.300 -0.014 0.000 0.868 63 V CB 1.669 33.470 31.823 -0.036 0.000 0.982 63 V HN 0.122 nan 8.190 nan 0.000 0.443 64 P HA 0.114 nan 4.420 nan 0.000 0.267 64 P C 0.300 177.734 177.300 0.224 0.000 1.205 64 P CA -0.189 63.024 63.100 0.189 0.000 0.765 64 P CB 0.436 32.285 31.700 0.248 0.000 0.828 65 D N 3.621 124.094 120.400 0.122 0.000 2.403 65 D HA -0.175 4.465 4.640 -0.000 0.000 0.227 65 D C 1.142 177.485 176.300 0.072 0.000 0.995 65 D CA 0.544 54.602 54.000 0.097 0.000 0.928 65 D CB -0.334 40.496 40.800 0.051 0.000 0.887 65 D HN 0.483 nan 8.370 nan 0.000 0.529 66 R N -0.684 119.854 120.500 0.062 0.000 2.316 66 R HA 0.064 4.404 4.340 -0.000 0.000 0.202 66 R C -0.051 176.128 176.300 -0.201 0.000 1.029 66 R CA 0.070 56.127 56.100 -0.071 0.000 1.018 66 R CB -0.561 29.668 30.300 -0.118 0.000 0.888 66 R HN 0.019 nan 8.270 nan 0.000 0.471 67 F N 1.964 121.896 119.950 -0.029 0.000 2.411 67 F HA 0.318 4.845 4.527 -0.000 0.000 0.350 67 F C 0.227 175.994 175.800 -0.056 0.000 1.114 67 F CA -0.370 57.598 58.000 -0.053 0.000 1.135 67 F CB 1.655 40.646 39.000 -0.015 0.000 1.120 67 F HN 0.067 nan 8.300 nan 0.000 0.495 68 S N 1.420 117.152 115.700 0.053 0.000 2.540 68 S HA 0.870 5.340 4.470 -0.000 0.000 0.275 68 S C -0.669 173.912 174.600 -0.032 0.000 1.123 68 S CA -0.971 57.242 58.200 0.021 0.000 0.907 68 S CB 1.682 64.881 63.200 -0.002 0.000 1.081 68 S HN 0.888 nan 8.310 nan 0.000 0.476 69 G N 0.899 109.707 108.800 0.012 0.000 2.513 69 G HA2 0.665 4.625 3.960 -0.000 0.000 0.317 69 G HA3 0.665 4.625 3.960 -0.000 0.000 0.317 69 G C -0.496 174.474 174.900 0.117 0.000 1.277 69 G CA -0.662 44.469 45.100 0.052 0.000 0.955 69 G HN 1.198 nan 8.290 nan 0.000 0.484 70 S N 0.129 115.927 115.700 0.164 0.000 2.745 70 S HA 0.996 5.466 4.470 -0.000 0.000 0.306 70 S C 0.093 174.861 174.600 0.279 0.000 1.137 70 S CA -0.335 57.962 58.200 0.162 0.000 0.900 70 S CB 2.035 65.287 63.200 0.087 0.000 1.176 70 S HN 2.340 nan 8.310 nan 0.000 0.520 71 G N -0.317 108.609 108.800 0.210 0.000 2.351 71 G HA2 0.465 4.425 3.960 -0.000 0.000 0.353 71 G HA3 0.465 4.425 3.960 -0.000 0.000 0.353 71 G C -0.944 174.029 174.900 0.122 0.000 1.358 71 G CA -0.200 45.007 45.100 0.178 0.000 0.995 71 G HN 2.171 nan 8.290 nan 0.000 0.611 72 S N -1.108 114.508 115.700 -0.141 0.000 2.570 72 S HA 0.770 5.240 4.470 -0.000 0.000 0.286 72 S C 0.920 175.396 174.600 -0.206 0.000 1.143 72 S CA 0.785 58.956 58.200 -0.049 0.000 0.921 72 S CB 1.272 64.455 63.200 -0.029 0.000 1.108 72 S HN 3.034 nan 8.310 nan 0.000 0.456 73 G N 2.809 111.594 108.800 -0.026 0.000 5.452 73 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.310 73 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.310 73 G C 0.868 175.738 174.900 -0.050 0.000 1.392 73 G CA 1.318 46.404 45.100 -0.024 0.000 0.942 73 G HN 2.360 nan 8.290 nan 0.000 0.776 74 T N -2.684 111.698 114.554 -0.287 0.000 3.192 74 T HA 0.437 4.787 4.350 -0.000 0.000 0.295 74 T C -0.327 174.070 174.700 -0.506 0.000 0.947 74 T CA 1.089 63.054 62.100 -0.225 0.000 0.916 74 T CB 0.843 69.671 68.868 -0.067 0.000 1.169 74 T HN 0.619 nan 8.240 nan 0.000 0.540 75 D N 0.445 120.232 120.400 -1.021 0.000 2.686 75 D HA 0.487 5.127 4.640 -0.000 0.000 0.249 75 D C -1.587 174.209 176.300 -0.840 0.000 1.260 75 D CA -0.258 53.332 54.000 -0.682 0.000 0.910 75 D CB 1.377 41.992 40.800 -0.308 0.000 1.323 75 D HN 0.189 nan 8.370 nan 0.000 0.561 76 F N 0.666 120.686 119.950 0.117 0.000 2.576 76 F HA 0.472 4.999 4.527 -0.000 0.000 0.313 76 F C 0.418 176.400 175.800 0.304 0.000 1.078 76 F CA -0.598 57.522 58.000 0.201 0.000 0.921 76 F CB 2.396 41.524 39.000 0.213 0.000 1.232 76 F HN -0.071 nan 8.300 nan 0.000 0.459 77 T N 2.700 117.538 114.554 0.473 0.000 2.900 77 T HA 0.620 4.969 4.350 -0.000 0.000 0.295 77 T C -1.661 173.076 174.700 0.061 0.000 1.044 77 T CA -0.546 61.717 62.100 0.272 0.000 0.995 77 T CB 2.117 71.046 68.868 0.101 0.000 1.072 77 T HN 0.458 nan 8.240 nan 0.000 0.473 78 L N 2.810 123.810 121.223 -0.371 0.000 2.322 78 L HA 0.609 4.949 4.340 -0.000 0.000 0.281 78 L C -0.904 175.714 176.870 -0.419 0.000 1.014 78 L CA -0.298 54.106 54.840 -0.727 0.000 0.815 78 L CB 0.886 42.003 42.059 -1.569 0.000 1.247 78 L HN 0.504 nan 8.230 nan 0.000 0.421 79 K N 6.044 126.264 120.400 -0.300 0.000 2.345 79 K HA 0.569 4.889 4.320 -0.000 0.000 0.255 79 K C -1.441 174.985 176.600 -0.290 0.000 0.934 79 K CA -0.701 55.439 56.287 -0.246 0.000 0.801 79 K CB 2.335 34.742 32.500 -0.155 0.000 1.137 79 K HN 0.357 nan 8.250 nan 0.000 0.424 80 I N 2.167 122.524 120.570 -0.354 0.000 2.382 80 I HA 0.075 4.245 4.170 -0.000 0.000 0.285 80 I C 0.046 175.970 176.117 -0.322 0.000 1.007 80 I CA -0.165 60.846 61.300 -0.482 0.000 1.142 80 I CB 1.659 39.288 38.000 -0.619 0.000 1.289 80 I HN 0.530 nan 8.210 nan 0.000 0.453 81 S N 5.762 121.299 115.700 -0.270 0.000 2.554 81 S HA 0.640 5.110 4.470 -0.000 0.000 0.278 81 S C 0.188 174.683 174.600 -0.176 0.000 1.242 81 S CA -0.855 57.238 58.200 -0.179 0.000 1.051 81 S CB 0.874 63.998 63.200 -0.127 0.000 0.986 81 S HN 0.611 nan 8.310 nan 0.000 0.502 82 R N -0.003 120.421 120.500 -0.128 0.000 3.084 82 R HA -0.102 4.238 4.340 -0.000 0.000 0.258 82 R C -0.802 175.428 176.300 -0.117 0.000 0.914 82 R CA 0.095 56.135 56.100 -0.101 0.000 0.646 82 R CB -2.330 27.923 30.300 -0.078 0.000 1.330 82 R HN 0.576 nan 8.270 nan 0.000 0.465 83 V N 1.591 121.434 119.914 -0.118 0.000 2.694 83 V HA -0.064 4.056 4.120 -0.000 0.000 0.306 83 V C 1.142 177.208 176.094 -0.046 0.000 1.054 83 V CA 0.898 63.136 62.300 -0.104 0.000 1.161 83 V CB 0.913 32.690 31.823 -0.077 0.000 0.916 83 V HN 0.348 nan 8.190 nan 0.000 0.490 84 E N 2.274 122.466 120.200 -0.014 0.000 2.244 84 E HA 0.602 4.951 4.350 -0.000 0.000 0.266 84 E C 0.851 177.479 176.600 0.047 0.000 0.914 84 E CA -0.269 56.144 56.400 0.020 0.000 0.794 84 E CB 1.732 31.454 29.700 0.037 0.000 1.210 84 E HN 0.663 nan 8.360 nan 0.000 0.414 85 A N 2.092 124.934 122.820 0.036 0.000 2.024 85 A HA -0.243 4.076 4.320 -0.000 0.000 0.220 85 A C 1.522 179.139 177.584 0.055 0.000 1.164 85 A CA 1.875 53.935 52.037 0.037 0.000 0.643 85 A CB -0.643 18.370 19.000 0.021 0.000 0.806 85 A HN 0.722 nan 8.150 nan 0.000 0.451 86 E N -0.584 119.658 120.200 0.070 0.000 2.481 86 E HA -0.054 4.296 4.350 -0.000 0.000 0.195 86 E C 0.332 177.010 176.600 0.130 0.000 1.047 86 E CA 0.701 57.151 56.400 0.082 0.000 0.867 86 E CB -0.109 29.638 29.700 0.079 0.000 0.858 86 E HN 0.415 nan 8.360 nan 0.000 0.513 87 D N 0.908 121.412 120.400 0.173 0.000 2.348 87 D HA 0.078 4.718 4.640 -0.000 0.000 0.211 87 D C 0.361 176.817 176.300 0.260 0.000 0.998 87 D CA 0.195 54.371 54.000 0.293 0.000 0.873 87 D CB 0.188 41.164 40.800 0.294 0.000 0.925 87 D HN 0.189 nan 8.370 nan 0.000 0.524 88 L N 0.596 121.911 121.223 0.153 0.000 2.455 88 L HA 0.394 4.734 4.340 -0.000 0.000 0.272 88 L C 1.234 178.150 176.870 0.077 0.000 1.174 88 L CA 0.216 55.133 54.840 0.128 0.000 0.869 88 L CB 0.616 42.722 42.059 0.078 0.000 1.130 88 L HN 0.076 nan 8.230 nan 0.000 0.474 89 G N 2.408 111.252 108.800 0.073 0.000 2.368 89 G HA2 0.249 4.209 3.960 -0.000 0.000 0.269 89 G HA3 0.249 4.209 3.960 -0.000 0.000 0.269 89 G C -1.773 173.095 174.900 -0.053 0.000 1.291 89 G CA -0.722 44.362 45.100 -0.027 0.000 0.903 89 G HN 0.289 nan 8.290 nan 0.000 0.483 90 V N 0.590 120.400 119.914 -0.173 0.000 2.459 90 V HA 0.608 4.728 4.120 -0.000 0.000 0.295 90 V C -1.156 174.680 176.094 -0.429 0.000 1.029 90 V CA -0.553 61.609 62.300 -0.229 0.000 0.874 90 V CB 1.199 32.874 31.823 -0.247 0.000 0.985 90 V HN 0.564 nan 8.190 nan 0.000 0.438 91 Y N 4.060 124.236 120.300 -0.207 0.000 2.331 91 Y HA 0.615 5.165 4.550 -0.000 0.000 0.338 91 Y C -0.500 175.366 175.900 -0.057 0.000 0.976 91 Y CA -0.483 57.615 58.100 -0.004 0.000 1.137 91 Y CB 1.374 39.934 38.460 0.166 0.000 1.172 91 Y HN 0.545 nan 8.280 nan 0.000 0.478 92 Y N 2.165 122.760 120.300 0.493 0.000 2.364 92 Y HA 0.501 5.051 4.550 -0.000 0.000 0.340 92 Y C 0.245 176.397 175.900 0.420 0.000 0.975 92 Y CA -1.537 56.814 58.100 0.418 0.000 1.089 92 Y CB 1.083 39.736 38.460 0.322 0.000 1.192 92 Y HN 0.692 nan 8.280 nan 0.000 0.454 93 c N 2.468 121.187 118.600 0.197 0.000 2.364 93 c HA 0.848 5.418 4.570 -0.000 0.000 0.356 93 c C -0.621 173.475 174.090 0.009 0.000 1.201 93 c CA -1.165 54.929 56.329 -0.391 0.000 2.227 93 c CB 0.006 41.796 42.510 -1.201 0.000 2.387 93 c HN 0.847 nan 8.230 nan 0.000 0.546 94 F N 2.821 122.613 119.950 -0.263 0.000 2.578 94 F HA 0.623 5.150 4.527 -0.000 0.000 0.311 94 F C -0.806 174.789 175.800 -0.342 0.000 1.094 94 F CA -0.537 57.253 58.000 -0.349 0.000 0.923 94 F CB 1.733 40.447 39.000 -0.476 0.000 1.230 94 F HN 0.844 nan 8.300 nan 0.000 0.450 95 Q N 3.565 122.654 119.800 -1.185 0.000 2.312 95 Q HA 0.673 5.013 4.340 -0.000 0.000 0.263 95 Q C -0.616 174.526 176.000 -1.431 0.000 0.995 95 Q CA -0.682 54.556 55.803 -0.941 0.000 0.853 95 Q CB 1.854 30.286 28.738 -0.510 0.000 1.300 95 Q HN 0.880 nan 8.270 nan 0.000 0.448 96 G N 1.087 109.516 108.800 -0.619 0.000 4.250 96 G HA2 0.237 4.197 3.960 -0.000 0.000 0.295 96 G HA3 0.237 4.197 3.960 -0.000 0.000 0.295 96 G C 0.020 174.836 174.900 -0.140 0.000 1.081 96 G CA -0.235 44.701 45.100 -0.274 0.000 0.854 96 G HN 0.563 nan 8.290 nan 0.000 0.524 97 S N -0.256 115.365 115.700 -0.131 0.000 2.499 97 S HA 0.210 4.679 4.470 -0.000 0.000 0.225 97 S C 0.459 175.007 174.600 -0.087 0.000 1.050 97 S CA 0.088 58.279 58.200 -0.015 0.000 0.928 97 S CB 0.219 63.349 63.200 -0.115 0.000 0.803 97 S HN 0.435 nan 8.310 nan 0.000 0.506 98 H N 0.398 119.455 119.070 -0.022 0.000 2.529 98 H HA 0.517 5.073 4.556 -0.000 0.000 0.348 98 H C -0.620 174.669 175.328 -0.065 0.000 1.152 98 H CA -0.797 55.227 56.048 -0.041 0.000 1.202 98 H CB 1.066 30.795 29.762 -0.056 0.000 1.562 98 H HN -0.075 nan 8.280 nan 0.000 0.515 99 V N 5.195 125.169 119.914 0.101 0.000 2.407 99 V HA 0.206 4.326 4.120 -0.000 0.000 0.278 99 V C -1.605 174.495 176.094 0.010 0.000 1.037 99 V CA -1.243 61.076 62.300 0.031 0.000 0.900 99 V CB 1.042 32.880 31.823 0.024 0.000 0.983 99 V HN 0.677 nan 8.190 nan 0.000 0.459 100 P HA 0.375 nan 4.420 nan 0.000 0.281 100 P C -0.903 176.369 177.300 -0.046 0.000 1.249 100 P CA -0.738 62.357 63.100 -0.008 0.000 0.810 100 P CB 0.843 32.542 31.700 -0.001 0.000 1.008 101 L N 2.038 123.228 121.223 -0.055 0.000 2.490 101 L HA 0.268 4.608 4.340 -0.000 0.000 0.274 101 L C 1.176 177.924 176.870 -0.205 0.000 1.201 101 L CA 1.114 55.851 54.840 -0.172 0.000 0.869 101 L CB -0.596 41.492 42.059 0.048 0.000 1.123 101 L HN 0.649 nan 8.230 nan 0.000 0.484 102 T N -0.171 114.073 114.554 -0.516 0.000 2.916 102 T HA 0.735 5.085 4.350 -0.000 0.000 0.305 102 T C -0.558 173.876 174.700 -0.443 0.000 1.119 102 T CA -0.716 61.201 62.100 -0.305 0.000 1.008 102 T CB 1.131 69.914 68.868 -0.141 0.000 1.129 102 T HN 0.064 nan 8.240 nan 0.000 0.480 103 F N 0.403 120.366 119.950 0.021 0.000 2.541 103 F HA 0.764 5.291 4.527 -0.000 0.000 0.331 103 F C 1.271 177.114 175.800 0.072 0.000 1.057 103 F CA -0.715 57.333 58.000 0.079 0.000 0.975 103 F CB 1.276 40.295 39.000 0.032 0.000 1.246 103 F HN 0.996 nan 8.300 nan 0.000 0.484 104 G N -0.210 108.795 108.800 0.343 0.000 2.653 104 G HA2 0.408 4.368 3.960 -0.000 0.000 0.265 104 G HA3 0.408 4.368 3.960 -0.000 0.000 0.265 104 G C 0.547 175.672 174.900 0.375 0.000 1.237 104 G CA -0.139 45.131 45.100 0.284 0.000 0.946 104 G HN 0.880 nan 8.290 nan 0.000 0.522 105 A N -1.106 121.880 122.820 0.275 0.000 2.206 105 A HA 0.523 4.843 4.320 -0.000 0.000 0.211 105 A C 1.481 179.251 177.584 0.310 0.000 1.158 105 A CA 1.371 53.564 52.037 0.261 0.000 0.761 105 A CB -0.915 18.178 19.000 0.156 0.000 0.801 105 A HN 2.562 nan 8.150 nan 0.000 0.473 106 G N -1.815 107.146 108.800 0.267 0.000 2.721 106 G HA2 0.037 3.997 3.960 -0.000 0.000 0.686 106 G HA3 0.037 3.997 3.960 -0.000 0.000 0.686 106 G C -0.427 174.466 174.900 -0.012 0.000 1.236 106 G CA -0.355 44.701 45.100 -0.074 0.000 0.786 106 G HN 0.644 nan 8.290 nan 0.000 0.616 107 T N 1.597 116.160 114.554 0.015 0.000 2.823 107 T HA 0.567 4.917 4.350 -0.000 0.000 0.279 107 T C 0.326 175.079 174.700 0.088 0.000 0.998 107 T CA -0.516 61.636 62.100 0.086 0.000 0.994 107 T CB 1.755 70.714 68.868 0.151 0.000 0.960 107 T HN 0.678 nan 8.240 nan 0.000 0.448 108 K N 2.906 123.351 120.400 0.075 0.000 2.263 108 K HA 0.389 4.709 4.320 -0.000 0.000 0.282 108 K C -0.784 175.893 176.600 0.128 0.000 1.089 108 K CA -0.705 55.634 56.287 0.087 0.000 0.907 108 K CB 0.025 32.565 32.500 0.066 0.000 1.148 108 K HN 0.323 nan 8.250 nan 0.000 0.470 109 L N 4.423 125.760 121.223 0.191 0.000 2.342 109 L HA 0.275 4.615 4.340 -0.000 0.000 0.285 109 L C -0.658 176.299 176.870 0.144 0.000 1.095 109 L CA 0.736 55.686 54.840 0.183 0.000 0.843 109 L CB 0.121 42.363 42.059 0.305 0.000 1.201 109 L HN 0.711 nan 8.230 nan 0.000 0.445 110 E N 3.467 123.744 120.200 0.129 0.000 2.355 110 E HA 0.501 4.851 4.350 -0.000 0.000 0.261 110 E C -1.144 175.528 176.600 0.120 0.000 0.943 110 E CA -1.037 55.447 56.400 0.141 0.000 0.806 110 E CB 1.797 31.625 29.700 0.213 0.000 1.286 110 E HN 0.459 nan 8.360 nan 0.000 0.424 111 L N 1.774 123.060 121.223 0.105 0.000 2.326 111 L HA 0.328 4.668 4.340 -0.000 0.000 0.278 111 L C 0.200 177.100 176.870 0.050 0.000 1.092 111 L CA -0.292 54.577 54.840 0.049 0.000 0.810 111 L CB 0.931 42.985 42.059 -0.008 0.000 1.153 111 L HN 0.368 nan 8.230 nan 0.000 0.439 112 K N 3.819 124.227 120.400 0.012 0.000 2.126 112 K HA 0.479 4.799 4.320 -0.000 0.000 0.257 112 K C -0.541 175.920 176.600 -0.232 0.000 1.007 112 K CA -0.442 55.831 56.287 -0.023 0.000 0.928 112 K CB 0.931 33.450 32.500 0.033 0.000 1.013 112 K HN 0.509 nan 8.250 nan 0.000 0.473 113 R N 0.930 121.176 120.500 -0.424 0.000 2.687 113 R HA 0.270 4.610 4.340 -0.000 0.000 0.265 113 R C -1.730 174.388 176.300 -0.303 0.000 1.048 113 R CA -0.608 55.181 56.100 -0.519 0.000 0.884 113 R CB 1.424 31.184 30.300 -0.900 0.000 1.258 113 R HN 0.791 nan 8.270 nan 0.000 0.469 114 A N 2.459 125.207 122.820 -0.120 0.000 2.477 114 A HA 0.173 4.493 4.320 -0.000 0.000 0.246 114 A C -0.307 177.357 177.584 0.133 0.000 1.078 114 A CA 0.046 52.098 52.037 0.024 0.000 0.770 114 A CB 0.075 19.087 19.000 0.020 0.000 1.011 114 A HN 0.611 nan 8.150 nan 0.000 0.494 115 D N 0.378 120.913 120.400 0.224 0.000 2.419 115 D HA 0.427 5.066 4.640 -0.000 0.000 0.236 115 D C 0.166 176.624 176.300 0.263 0.000 1.165 115 D CA 1.661 55.851 54.000 0.317 0.000 0.882 115 D CB 0.797 41.733 40.800 0.226 0.000 1.201 115 D HN 0.825 nan 8.370 nan 0.000 0.443 116 A N 0.556 123.579 122.820 0.338 0.000 2.491 116 A HA 0.625 4.945 4.320 -0.000 0.000 0.293 116 A C -0.483 177.269 177.584 0.280 0.000 1.047 116 A CA -0.564 51.628 52.037 0.258 0.000 0.735 116 A CB 1.175 20.304 19.000 0.214 0.000 1.281 116 A HN 0.552 nan 8.150 nan 0.000 0.398 117 A N 3.285 126.221 122.820 0.194 0.000 2.425 117 A HA 0.694 5.014 4.320 -0.000 0.000 0.242 117 A C -2.408 175.226 177.584 0.083 0.000 1.077 117 A CA -0.902 51.208 52.037 0.123 0.000 0.781 117 A CB -0.516 18.543 19.000 0.098 0.000 1.020 117 A HN 0.530 nan 8.150 nan 0.000 0.494 118 P HA 0.354 nan 4.420 nan 0.000 0.281 118 P C -0.669 176.656 177.300 0.042 0.000 1.249 118 P CA -0.202 62.922 63.100 0.041 0.000 0.810 118 P CB 0.825 32.410 31.700 -0.190 0.000 1.008 119 T N 0.990 115.596 114.554 0.086 0.000 2.762 119 T HA 0.318 4.667 4.350 -0.000 0.000 0.303 119 T C 0.100 174.848 174.700 0.081 0.000 0.977 119 T CA -0.426 61.717 62.100 0.071 0.000 0.961 119 T CB -0.055 68.861 68.868 0.079 0.000 0.944 119 T HN 0.041 nan 8.240 nan 0.000 0.481 120 V N 3.809 123.747 119.914 0.040 0.000 2.465 120 V HA 0.497 4.617 4.120 -0.000 0.000 0.279 120 V C 0.176 176.291 176.094 0.034 0.000 1.045 120 V CA -0.593 61.727 62.300 0.033 0.000 0.938 120 V CB 1.306 33.108 31.823 -0.036 0.000 0.986 120 V HN 0.971 nan 8.190 nan 0.000 0.467 121 S N 5.728 121.479 115.700 0.084 0.000 2.594 121 S HA 0.653 5.123 4.470 -0.000 0.000 0.296 121 S C -0.583 173.934 174.600 -0.139 0.000 1.124 121 S CA -0.439 57.742 58.200 -0.031 0.000 1.011 121 S CB 1.850 65.147 63.200 0.162 0.000 1.016 121 S HN 0.625 nan 8.310 nan 0.000 0.485 122 I N 2.955 123.325 120.570 -0.333 0.000 2.412 122 I HA 0.571 4.741 4.170 -0.000 0.000 0.296 122 I C -1.710 174.083 176.117 -0.540 0.000 0.987 122 I CA -1.122 60.056 61.300 -0.204 0.000 1.180 122 I CB 0.891 38.913 38.000 0.036 0.000 1.340 122 I HN 0.586 nan 8.210 nan 0.000 0.455 123 F N 7.891 127.777 119.950 -0.108 0.000 2.496 123 F HA 0.439 4.966 4.527 -0.000 0.000 0.341 123 F C -2.067 173.542 175.800 -0.318 0.000 1.134 123 F CA -2.074 55.794 58.000 -0.220 0.000 0.968 123 F CB 1.311 40.209 39.000 -0.170 0.000 1.205 123 F HN 0.262 nan 8.300 nan 0.000 0.436 124 P HA 0.104 nan 4.420 nan 0.000 0.268 124 P C -2.583 174.591 177.300 -0.209 0.000 1.208 124 P CA -1.084 61.714 63.100 -0.503 0.000 0.777 124 P CB 0.013 31.320 31.700 -0.655 0.000 0.875 125 P HA 0.010 nan 4.420 nan 0.000 0.266 125 P C 0.074 177.280 177.300 -0.158 0.000 1.195 125 P CA 0.273 63.217 63.100 -0.260 0.000 0.768 125 P CB 0.089 31.496 31.700 -0.489 0.000 0.838 126 S N 0.688 116.317 115.700 -0.118 0.000 2.523 126 S HA 0.115 4.585 4.470 -0.000 0.000 0.275 126 S C 1.261 175.825 174.600 -0.061 0.000 1.281 126 S CA -0.192 57.965 58.200 -0.072 0.000 1.050 126 S CB 0.398 63.562 63.200 -0.059 0.000 0.937 126 S HN 0.411 nan 8.310 nan 0.000 0.492 127 S N 2.523 118.204 115.700 -0.032 0.000 2.400 127 S HA -0.239 4.231 4.470 -0.000 0.000 0.234 127 S C 1.584 176.171 174.600 -0.022 0.000 1.049 127 S CA 1.393 59.583 58.200 -0.016 0.000 1.039 127 S CB -0.745 62.456 63.200 0.002 0.000 0.856 127 S HN 0.828 nan 8.310 nan 0.000 0.465 128 E N 1.382 121.566 120.200 -0.027 0.000 2.045 128 E HA -0.292 4.058 4.350 -0.000 0.000 0.212 128 E C 2.263 178.840 176.600 -0.038 0.000 1.039 128 E CA 1.766 58.149 56.400 -0.029 0.000 0.860 128 E CB -0.542 29.138 29.700 -0.032 0.000 0.776 128 E HN 0.690 nan 8.360 nan 0.000 0.467 129 Q N 0.183 119.949 119.800 -0.056 0.000 2.226 129 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 129 Q C 2.424 178.384 176.000 -0.067 0.000 0.975 129 Q CA 0.632 56.394 55.803 -0.068 0.000 0.866 129 Q CB 0.027 28.708 28.738 -0.095 0.000 0.915 129 Q HN 0.293 nan 8.270 nan 0.000 0.440 130 L N -0.588 120.597 121.223 -0.064 0.000 2.044 130 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 130 L C 2.390 179.252 176.870 -0.013 0.000 1.075 130 L CA 1.332 56.146 54.840 -0.043 0.000 0.747 130 L CB -0.636 41.408 42.059 -0.025 0.000 0.903 130 L HN 0.221 nan 8.230 nan 0.000 0.435 131 T N -0.265 114.283 114.554 -0.010 0.000 2.721 131 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 131 T C 1.461 176.157 174.700 -0.006 0.000 1.038 131 T CA 1.843 63.942 62.100 -0.003 0.000 1.145 131 T CB -0.209 68.656 68.868 -0.005 0.000 0.858 131 T HN 0.459 nan 8.240 nan 0.000 0.459 132 S N -0.411 115.280 115.700 -0.015 0.000 2.506 132 S HA 0.575 5.045 4.470 -0.000 0.000 0.245 132 S C 1.339 175.928 174.600 -0.018 0.000 1.088 132 S CA 0.239 58.430 58.200 -0.016 0.000 1.099 132 S CB 0.350 63.538 63.200 -0.020 0.000 0.805 132 S HN 0.663 nan 8.310 nan 0.000 0.461 133 G N 0.423 109.214 108.800 -0.014 0.000 2.475 133 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.209 133 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.209 133 G C 0.391 175.279 174.900 -0.020 0.000 1.127 133 G CA -0.293 44.800 45.100 -0.012 0.000 0.681 133 G HN 1.240 nan 8.290 nan 0.000 0.517 134 G N -0.101 108.673 108.800 -0.042 0.000 2.441 134 G HA2 0.799 4.759 3.960 -0.000 0.000 0.334 134 G HA3 0.799 4.759 3.960 -0.000 0.000 0.334 134 G C -0.417 174.413 174.900 -0.117 0.000 1.161 134 G CA 0.293 45.355 45.100 -0.064 0.000 0.935 134 G HN 1.641 nan 8.290 nan 0.000 0.488 135 A N 0.804 123.527 122.820 -0.161 0.000 2.466 135 A HA 0.696 5.016 4.320 -0.000 0.000 0.291 135 A C -0.100 177.297 177.584 -0.312 0.000 1.234 135 A CA -0.452 51.393 52.037 -0.321 0.000 0.752 135 A CB 1.053 19.746 19.000 -0.512 0.000 1.153 135 A HN 0.596 nan 8.150 nan 0.000 0.458 136 S N 1.044 116.576 115.700 -0.280 0.000 2.442 136 S HA 0.509 4.979 4.470 -0.000 0.000 0.297 136 S C -0.057 174.378 174.600 -0.275 0.000 1.131 136 S CA -0.411 57.635 58.200 -0.256 0.000 1.092 136 S CB 1.288 64.377 63.200 -0.186 0.000 0.998 136 S HN 0.565 nan 8.310 nan 0.000 0.478 137 V N 4.570 124.301 119.914 -0.305 0.000 2.370 137 V HA 0.383 4.503 4.120 -0.000 0.000 0.279 137 V C -0.008 176.039 176.094 -0.078 0.000 1.029 137 V CA -0.609 61.580 62.300 -0.185 0.000 0.870 137 V CB 1.280 32.988 31.823 -0.191 0.000 0.984 137 V HN 0.633 nan 8.190 nan 0.000 0.451 138 V N 4.065 123.996 119.914 0.029 0.000 2.532 138 V HA 0.466 4.586 4.120 -0.000 0.000 0.295 138 V C -0.098 176.053 176.094 0.094 0.000 1.041 138 V CA -0.394 61.890 62.300 -0.027 0.000 0.926 138 V CB 1.803 33.457 31.823 -0.282 0.000 0.992 138 V HN 0.998 nan 8.190 nan 0.000 0.457 139 c N 5.824 124.425 118.600 0.001 0.000 2.446 139 c HA 0.695 5.265 4.570 -0.000 0.000 0.329 139 c C -0.980 173.031 174.090 -0.132 0.000 1.166 139 c CA -0.761 55.554 56.329 -0.022 0.000 1.341 139 c CB 0.014 42.526 42.510 0.004 0.000 1.970 139 c HN 0.665 nan 8.230 nan 0.000 0.452 140 F N 6.008 126.081 119.950 0.205 0.000 2.415 140 F HA 0.680 5.207 4.527 -0.000 0.000 0.348 140 F C -0.064 175.788 175.800 0.087 0.000 1.119 140 F CA -0.924 57.161 58.000 0.141 0.000 1.069 140 F CB 1.220 40.328 39.000 0.179 0.000 1.124 140 F HN 0.268 nan 8.300 nan 0.000 0.472 141 L N 4.790 126.172 121.223 0.264 0.000 2.316 141 L HA 0.440 4.780 4.340 -0.000 0.000 0.280 141 L C -0.513 176.533 176.870 0.294 0.000 1.006 141 L CA -0.322 54.609 54.840 0.152 0.000 0.836 141 L CB 0.746 42.779 42.059 -0.043 0.000 1.221 141 L HN 0.432 nan 8.230 nan 0.000 0.418 142 N N 2.808 121.666 118.700 0.264 0.000 2.372 142 N HA 0.356 5.095 4.740 -0.000 0.000 0.291 142 N C -0.520 175.150 175.510 0.266 0.000 1.024 142 N CA -0.725 52.477 53.050 0.253 0.000 0.873 142 N CB 1.558 40.129 38.487 0.140 0.000 1.206 142 N HN 0.538 nan 8.380 nan 0.000 0.486 143 N N 0.230 119.047 118.700 0.196 0.000 2.726 143 N HA -0.203 4.537 4.740 -0.000 0.000 0.253 143 N C -1.306 174.305 175.510 0.168 0.000 1.059 143 N CA 0.425 53.534 53.050 0.098 0.000 0.701 143 N CB -1.539 36.995 38.487 0.078 0.000 0.899 143 N HN 0.472 nan 8.380 nan 0.000 0.548 144 F N -1.788 118.235 119.950 0.120 0.000 2.538 144 F HA 0.831 5.358 4.527 -0.000 0.000 0.325 144 F C -0.352 175.631 175.800 0.306 0.000 1.066 144 F CA -1.342 56.712 58.000 0.092 0.000 0.946 144 F CB 1.213 40.094 39.000 -0.199 0.000 1.199 144 F HN 0.004 nan 8.300 nan 0.000 0.473 145 Y N 2.113 122.616 120.300 0.339 0.000 2.479 145 Y HA 0.552 5.102 4.550 -0.000 0.000 0.338 145 Y C -2.833 173.333 175.900 0.442 0.000 1.055 145 Y CA -2.464 55.840 58.100 0.339 0.000 1.023 145 Y CB 2.641 41.229 38.460 0.213 0.000 1.287 145 Y HN 0.436 nan 8.280 nan 0.000 0.447 146 P HA 0.044 nan 4.420 nan 0.000 0.275 146 P C 0.083 177.202 177.300 -0.300 0.000 1.270 146 P CA -0.110 62.490 63.100 -0.834 0.000 0.791 146 P CB 0.724 32.141 31.700 -0.471 0.000 1.089 147 K N 0.156 120.173 120.400 -0.638 0.000 2.288 147 K HA -0.061 4.259 4.320 -0.000 0.000 0.201 147 K C -0.486 176.078 176.600 -0.060 0.000 1.048 147 K CA 1.189 57.067 56.287 -0.682 0.000 0.956 147 K CB -0.318 31.337 32.500 -1.409 0.000 0.746 147 K HN 0.357 nan 8.250 nan 0.000 0.461 148 D N 2.007 122.379 120.400 -0.046 0.000 2.325 148 D HA 0.177 4.817 4.640 -0.000 0.000 0.251 148 D C -0.231 176.170 176.300 0.168 0.000 1.196 148 D CA 0.129 54.142 54.000 0.021 0.000 0.866 148 D CB 1.236 41.995 40.800 -0.069 0.000 1.101 148 D HN 0.248 nan 8.370 nan 0.000 0.476 149 I N 1.473 122.146 120.570 0.172 0.000 3.102 149 I HA 0.282 4.452 4.170 -0.000 0.000 0.310 149 I C -1.572 174.598 176.117 0.088 0.000 1.246 149 I CA -0.779 60.592 61.300 0.119 0.000 0.979 149 I CB 2.562 40.503 38.000 -0.099 0.000 1.267 149 I HN 0.128 nan 8.210 nan 0.000 0.451 150 N N 3.918 122.640 118.700 0.036 0.000 2.371 150 N HA 0.474 5.214 4.740 -0.000 0.000 0.291 150 N C -1.690 173.815 175.510 -0.009 0.000 1.053 150 N CA -0.296 52.778 53.050 0.041 0.000 0.870 150 N CB 2.882 41.389 38.487 0.034 0.000 1.503 150 N HN 0.205 nan 8.380 nan 0.000 0.485 151 V N 2.546 122.460 119.914 -0.001 0.000 2.495 151 V HA 0.422 4.542 4.120 -0.000 0.000 0.298 151 V C -0.042 176.014 176.094 -0.063 0.000 1.031 151 V CA -0.590 61.661 62.300 -0.081 0.000 0.871 151 V CB 1.953 33.709 31.823 -0.110 0.000 0.988 151 V HN 0.435 nan 8.190 nan 0.000 0.432 152 K N 3.239 123.563 120.400 -0.127 0.000 2.221 152 K HA 0.479 4.799 4.320 -0.000 0.000 0.258 152 K C -1.533 174.975 176.600 -0.153 0.000 0.944 152 K CA -0.490 55.762 56.287 -0.059 0.000 0.823 152 K CB 2.158 34.641 32.500 -0.029 0.000 1.113 152 K HN 0.590 nan 8.250 nan 0.000 0.431 153 W N 2.395 123.699 121.300 0.007 0.000 2.433 153 W HA 0.350 5.010 4.660 -0.000 0.000 0.315 153 W C -0.102 176.414 176.519 -0.006 0.000 1.087 153 W CA -0.481 56.873 57.345 0.014 0.000 1.205 153 W CB 1.340 30.817 29.460 0.028 0.000 1.288 153 W HN 0.134 nan 8.180 nan 0.000 0.504 154 K N 4.849 125.402 120.400 0.254 0.000 2.471 154 K HA 0.508 4.828 4.320 -0.000 0.000 0.252 154 K C -1.040 175.569 176.600 0.014 0.000 0.938 154 K CA -0.787 55.552 56.287 0.086 0.000 0.796 154 K CB 2.032 34.536 32.500 0.006 0.000 1.161 154 K HN 0.372 nan 8.250 nan 0.000 0.425 155 I N 2.840 123.340 120.570 -0.117 0.000 2.355 155 I HA 0.105 4.275 4.170 -0.000 0.000 0.288 155 I C -0.287 175.630 176.117 -0.333 0.000 0.999 155 I CA -0.443 60.631 61.300 -0.377 0.000 1.163 155 I CB 1.412 39.099 38.000 -0.522 0.000 1.316 155 I HN 0.663 nan 8.210 nan 0.000 0.454 156 D N 5.318 125.524 120.400 -0.323 0.000 2.882 156 D HA -0.212 4.428 4.640 -0.000 0.000 0.229 156 D C 1.108 177.342 176.300 -0.111 0.000 1.167 156 D CA 1.778 55.672 54.000 -0.177 0.000 0.759 156 D CB -0.814 39.938 40.800 -0.080 0.000 1.088 156 D HN 1.154 nan 8.370 nan 0.000 0.425 157 G N -2.011 106.724 108.800 -0.108 0.000 2.232 157 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.226 157 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.226 157 G C 0.313 175.181 174.900 -0.054 0.000 0.996 157 G CA 0.288 45.347 45.100 -0.067 0.000 0.626 157 G HN 0.550 nan 8.290 nan 0.000 0.509 158 S N 0.705 116.364 115.700 -0.069 0.000 2.480 158 S HA 0.546 5.016 4.470 -0.000 0.000 0.286 158 S C 0.025 174.605 174.600 -0.033 0.000 1.180 158 S CA -0.305 57.866 58.200 -0.049 0.000 1.075 158 S CB 2.146 65.313 63.200 -0.056 0.000 0.996 158 S HN 0.618 nan 8.310 nan 0.000 0.487 159 E N 1.556 121.753 120.200 -0.006 0.000 2.413 159 E HA 0.106 4.456 4.350 -0.000 0.000 0.263 159 E C -0.124 176.494 176.600 0.030 0.000 1.015 159 E CA -0.256 56.159 56.400 0.025 0.000 0.916 159 E CB 0.486 30.203 29.700 0.028 0.000 0.947 159 E HN 0.369 nan 8.360 nan 0.000 0.440 160 R N 3.366 123.910 120.500 0.074 0.000 2.412 160 R HA 0.058 4.398 4.340 -0.000 0.000 0.304 160 R C 0.564 176.915 176.300 0.085 0.000 1.066 160 R CA -0.441 55.696 56.100 0.061 0.000 0.923 160 R CB 0.721 31.054 30.300 0.056 0.000 1.156 160 R HN 0.722 nan 8.270 nan 0.000 0.513 161 Q N 2.776 122.608 119.800 0.055 0.000 2.020 161 Q HA -0.032 4.308 4.340 -0.000 0.000 0.198 161 Q C -0.561 175.466 176.000 0.044 0.000 0.974 161 Q CA 1.326 57.164 55.803 0.058 0.000 0.829 161 Q CB -0.426 28.337 28.738 0.043 0.000 0.894 161 Q HN 0.592 nan 8.270 nan 0.000 0.433 162 N N 0.369 119.080 118.700 0.019 0.000 2.472 162 N HA 0.420 5.160 4.740 -0.000 0.000 0.277 162 N C 0.055 175.547 175.510 -0.029 0.000 1.081 162 N CA 0.553 53.605 53.050 0.003 0.000 0.973 162 N CB 1.094 39.583 38.487 0.003 0.000 1.105 162 N HN 0.516 nan 8.380 nan 0.000 0.470 163 G N 0.380 109.159 108.800 -0.034 0.000 2.163 163 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.213 163 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.213 163 G C -0.105 174.728 174.900 -0.110 0.000 0.991 163 G CA -0.445 44.612 45.100 -0.071 0.000 0.653 163 G HN 0.441 nan 8.290 nan 0.000 0.518 164 V N 1.533 121.405 119.914 -0.071 0.000 2.614 164 V HA 0.596 4.716 4.120 -0.000 0.000 0.291 164 V C 0.748 176.833 176.094 -0.016 0.000 1.049 164 V CA -0.072 62.196 62.300 -0.055 0.000 1.038 164 V CB 1.658 33.527 31.823 0.078 0.000 0.980 164 V HN 0.296 nan 8.190 nan 0.000 0.481 165 L N 4.921 126.126 121.223 -0.030 0.000 2.406 165 L HA 0.531 4.871 4.340 -0.000 0.000 0.270 165 L C -0.696 176.129 176.870 -0.074 0.000 0.982 165 L CA -0.445 54.375 54.840 -0.034 0.000 0.843 165 L CB 1.828 43.862 42.059 -0.042 0.000 1.225 165 L HN 0.639 nan 8.230 nan 0.000 0.412 166 N N 1.562 120.168 118.700 -0.156 0.000 2.417 166 N HA 0.509 5.249 4.740 -0.000 0.000 0.300 166 N C -0.905 174.210 175.510 -0.658 0.000 1.102 166 N CA -0.355 52.429 53.050 -0.443 0.000 0.886 166 N CB 2.273 40.389 38.487 -0.618 0.000 1.203 166 N HN 0.351 nan 8.380 nan 0.000 0.496 167 S N 0.974 116.240 115.700 -0.723 0.000 2.575 167 S HA 0.584 5.054 4.470 -0.000 0.000 0.278 167 S C -1.697 172.652 174.600 -0.419 0.000 1.139 167 S CA -0.779 57.139 58.200 -0.469 0.000 0.954 167 S CB 0.533 63.670 63.200 -0.105 0.000 1.054 167 S HN 0.416 nan 8.310 nan 0.000 0.483 168 W N 3.176 124.562 121.300 0.145 0.000 2.606 168 W HA 0.371 5.031 4.660 -0.000 0.000 0.332 168 W C 0.585 177.189 176.519 0.142 0.000 1.052 168 W CA -0.958 56.490 57.345 0.172 0.000 1.223 168 W CB 1.383 30.953 29.460 0.183 0.000 1.383 168 W HN 0.730 nan 8.180 nan 0.000 0.524 169 T N -1.155 113.605 114.554 0.344 0.000 2.882 169 T HA 0.141 4.491 4.350 -0.000 0.000 0.287 169 T C -0.041 174.795 174.700 0.227 0.000 1.014 169 T CA -0.502 61.723 62.100 0.210 0.000 1.049 169 T CB 1.343 70.272 68.868 0.101 0.000 1.001 169 T HN 0.133 nan 8.240 nan 0.000 0.525 170 D N 0.685 121.163 120.400 0.130 0.000 2.358 170 D HA 0.139 4.779 4.640 -0.000 0.000 0.244 170 D C 0.332 176.571 176.300 -0.101 0.000 1.163 170 D CA -0.265 53.789 54.000 0.089 0.000 0.945 170 D CB 0.474 41.309 40.800 0.059 0.000 1.152 170 D HN 0.658 nan 8.370 nan 0.000 0.451 171 Q N 1.073 120.716 119.800 -0.261 0.000 2.263 171 Q HA -0.066 4.274 4.340 -0.000 0.000 0.289 171 Q C -0.349 175.452 176.000 -0.332 0.000 1.061 171 Q CA 0.042 55.446 55.803 -0.665 0.000 0.927 171 Q CB 0.543 28.913 28.738 -0.613 0.000 1.154 171 Q HN 0.329 nan 8.270 nan 0.000 0.378 172 D N 1.814 122.013 120.400 -0.334 0.000 2.425 172 D HA -0.043 4.597 4.640 -0.000 0.000 0.247 172 D C 0.657 176.871 176.300 -0.143 0.000 1.147 172 D CA 0.294 54.183 54.000 -0.185 0.000 0.879 172 D CB 1.054 41.757 40.800 -0.161 0.000 1.179 172 D HN 0.677 nan 8.370 nan 0.000 0.456 173 S N 3.750 119.394 115.700 -0.094 0.000 2.428 173 S HA -0.090 4.380 4.470 -0.000 0.000 0.230 173 S C 1.561 176.123 174.600 -0.062 0.000 1.014 173 S CA 0.539 58.697 58.200 -0.069 0.000 0.957 173 S CB 0.240 63.412 63.200 -0.046 0.000 0.784 173 S HN 0.464 nan 8.310 nan 0.000 0.499 174 K N 1.469 121.832 120.400 -0.061 0.000 2.005 174 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 174 K C 1.379 177.944 176.600 -0.059 0.000 1.044 174 K CA 1.499 57.755 56.287 -0.051 0.000 0.942 174 K CB -0.154 32.321 32.500 -0.042 0.000 0.727 174 K HN 0.560 nan 8.250 nan 0.000 0.439 175 D N -1.275 119.083 120.400 -0.070 0.000 2.398 175 D HA 0.069 4.709 4.640 -0.000 0.000 0.210 175 D C -0.084 176.156 176.300 -0.100 0.000 1.094 175 D CA -0.032 53.926 54.000 -0.070 0.000 0.839 175 D CB 0.613 41.385 40.800 -0.048 0.000 0.963 175 D HN -0.114 nan 8.370 nan 0.000 0.506 176 S N -0.723 114.898 115.700 -0.131 0.000 3.445 176 S HA -0.188 4.282 4.470 -0.000 0.000 0.319 176 S C 0.543 175.036 174.600 -0.178 0.000 1.209 176 S CA 1.135 59.230 58.200 -0.176 0.000 0.934 176 S CB -2.337 60.752 63.200 -0.184 0.000 0.999 176 S HN 0.861 nan 8.310 nan 0.000 0.582 177 T N -1.232 113.222 114.554 -0.167 0.000 2.912 177 T HA 0.745 5.095 4.350 -0.000 0.000 0.280 177 T C -0.333 174.166 174.700 -0.335 0.000 0.989 177 T CA -0.597 61.449 62.100 -0.090 0.000 0.995 177 T CB 1.021 69.864 68.868 -0.041 0.000 1.077 177 T HN 0.139 nan 8.240 nan 0.000 0.531 178 Y N -0.556 119.533 120.300 -0.352 0.000 2.549 178 Y HA 0.693 5.243 4.550 -0.000 0.000 0.339 178 Y C 0.594 176.111 175.900 -0.638 0.000 1.053 178 Y CA -0.901 56.910 58.100 -0.482 0.000 1.105 178 Y CB 2.465 40.589 38.460 -0.559 0.000 1.258 178 Y HN 0.789 nan 8.280 nan 0.000 0.478 179 S N 2.461 118.145 115.700 -0.026 0.000 2.627 179 S HA 0.837 5.307 4.470 -0.000 0.000 0.283 179 S C -1.097 173.744 174.600 0.401 0.000 1.127 179 S CA -0.940 57.397 58.200 0.229 0.000 0.863 179 S CB 1.864 65.142 63.200 0.130 0.000 1.121 179 S HN 0.642 nan 8.310 nan 0.000 0.479 180 M N 0.384 120.241 119.600 0.429 0.000 2.578 180 M HA 0.737 5.217 4.480 -0.000 0.000 0.276 180 M C -1.399 175.012 176.300 0.186 0.000 1.245 180 M CA -0.630 54.807 55.300 0.228 0.000 0.871 180 M CB 2.090 34.779 32.600 0.150 0.000 1.722 180 M HN 0.541 nan 8.290 nan 0.000 0.473 181 S N 1.341 117.092 115.700 0.085 0.000 2.500 181 S HA 0.761 5.231 4.470 -0.000 0.000 0.301 181 S C -0.985 173.598 174.600 -0.027 0.000 1.092 181 S CA -0.483 57.812 58.200 0.158 0.000 1.030 181 S CB 1.904 65.292 63.200 0.314 0.000 1.031 181 S HN 0.895 nan 8.310 nan 0.000 0.483 182 S N 2.051 117.768 115.700 0.029 0.000 2.482 182 S HA 0.748 5.218 4.470 -0.000 0.000 0.303 182 S C -1.016 173.717 174.600 0.223 0.000 1.091 182 S CA -0.391 57.877 58.200 0.113 0.000 1.057 182 S CB 1.208 64.528 63.200 0.201 0.000 1.031 182 S HN 0.847 nan 8.310 nan 0.000 0.485 183 T N 4.880 119.501 114.554 0.112 0.000 2.881 183 T HA 0.379 4.729 4.350 -0.000 0.000 0.291 183 T C -1.071 173.475 174.700 -0.257 0.000 0.990 183 T CA -0.414 61.660 62.100 -0.043 0.000 0.976 183 T CB 1.086 69.903 68.868 -0.086 0.000 0.970 183 T HN 0.546 nan 8.240 nan 0.000 0.438 184 L N 4.211 125.060 121.223 -0.622 0.000 2.260 184 L HA 0.528 4.868 4.340 -0.000 0.000 0.289 184 L C -0.202 176.402 176.870 -0.444 0.000 1.057 184 L CA 0.318 54.696 54.840 -0.770 0.000 0.811 184 L CB 0.604 41.796 42.059 -1.445 0.000 1.184 184 L HN 0.604 nan 8.230 nan 0.000 0.429 185 T N 6.542 120.926 114.554 -0.284 0.000 2.772 185 T HA 0.559 4.909 4.350 -0.000 0.000 0.288 185 T C 0.036 174.651 174.700 -0.141 0.000 0.994 185 T CA -0.340 61.644 62.100 -0.194 0.000 0.951 185 T CB 0.604 69.390 68.868 -0.137 0.000 0.933 185 T HN 0.414 nan 8.240 nan 0.000 0.447 186 L N 2.013 123.161 121.223 -0.124 0.000 2.341 186 L HA 0.693 5.033 4.340 -0.000 0.000 0.267 186 L C 0.952 177.805 176.870 -0.029 0.000 1.022 186 L CA -1.269 53.541 54.840 -0.050 0.000 0.844 186 L CB 1.490 43.556 42.059 0.011 0.000 1.436 186 L HN 0.602 nan 8.230 nan 0.000 0.483 187 T N -3.379 111.186 114.554 0.019 0.000 2.909 187 T HA 0.197 4.547 4.350 -0.000 0.000 0.286 187 T C 0.678 175.419 174.700 0.070 0.000 1.002 187 T CA -0.709 61.408 62.100 0.027 0.000 1.074 187 T CB 1.744 70.632 68.868 0.034 0.000 0.984 187 T HN 0.646 nan 8.240 nan 0.000 0.495 188 K N 1.126 121.559 120.400 0.055 0.000 2.044 188 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 188 K C 1.408 178.102 176.600 0.157 0.000 1.049 188 K CA 2.029 58.381 56.287 0.108 0.000 0.927 188 K CB -0.302 32.238 32.500 0.067 0.000 0.713 188 K HN 0.679 nan 8.250 nan 0.000 0.443 189 D N 0.777 121.236 120.400 0.098 0.000 2.106 189 D HA -0.201 4.439 4.640 -0.000 0.000 0.191 189 D C 1.850 178.213 176.300 0.105 0.000 0.997 189 D CA 1.416 55.466 54.000 0.082 0.000 0.834 189 D CB -0.210 40.621 40.800 0.052 0.000 0.956 189 D HN 0.411 nan 8.370 nan 0.000 0.448 190 E N -0.481 119.795 120.200 0.126 0.000 2.085 190 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 190 E C 2.094 178.854 176.600 0.266 0.000 0.994 190 E CA 0.721 57.223 56.400 0.170 0.000 0.801 190 E CB -0.194 29.599 29.700 0.154 0.000 0.743 190 E HN 0.347 nan 8.360 nan 0.000 0.453 191 Y N 1.697 122.080 120.300 0.139 0.000 2.224 191 Y HA -0.179 4.371 4.550 -0.000 0.000 0.289 191 Y C 1.631 177.667 175.900 0.226 0.000 1.146 191 Y CA 1.632 59.847 58.100 0.190 0.000 1.182 191 Y CB 0.059 38.549 38.460 0.049 0.000 0.983 191 Y HN -0.017 nan 8.280 nan 0.000 0.524 192 E N -0.362 119.875 120.200 0.062 0.000 2.427 192 E HA -0.074 4.276 4.350 -0.000 0.000 0.196 192 E C 1.830 178.383 176.600 -0.080 0.000 1.028 192 E CA 0.139 56.508 56.400 -0.052 0.000 0.864 192 E CB -0.002 29.715 29.700 0.028 0.000 0.813 192 E HN 0.444 nan 8.360 nan 0.000 0.514 193 R N 0.071 120.532 120.500 -0.065 0.000 2.313 193 R HA 0.070 4.409 4.340 -0.000 0.000 0.199 193 R C 0.218 176.180 176.300 -0.565 0.000 0.958 193 R CA 0.439 56.386 56.100 -0.254 0.000 1.047 193 R CB 0.261 30.421 30.300 -0.235 0.000 0.955 193 R HN 0.156 nan 8.270 nan 0.000 0.481 194 H N -2.325 116.678 119.070 -0.112 0.000 2.928 194 H HA 0.112 4.668 4.556 -0.000 0.000 0.371 194 H C -0.201 174.994 175.328 -0.223 0.000 1.186 194 H CA -0.690 55.241 56.048 -0.195 0.000 1.134 194 H CB 1.960 31.542 29.762 -0.300 0.000 1.824 194 H HN -0.136 nan 8.280 nan 0.000 0.554 195 N N 0.376 118.999 118.700 -0.128 0.000 2.513 195 N HA -0.084 4.656 4.740 -0.000 0.000 0.196 195 N C -0.000 175.397 175.510 -0.188 0.000 1.041 195 N CA 0.517 53.495 53.050 -0.119 0.000 0.916 195 N CB 0.432 38.870 38.487 -0.082 0.000 1.172 195 N HN 0.469 nan 8.380 nan 0.000 0.444 196 S N -0.618 114.906 115.700 -0.294 0.000 2.525 196 S HA 0.400 4.870 4.470 -0.000 0.000 0.278 196 S C -1.192 173.070 174.600 -0.563 0.000 1.234 196 S CA -0.619 57.391 58.200 -0.318 0.000 1.058 196 S CB 0.533 63.618 63.200 -0.191 0.000 0.983 196 S HN 0.236 nan 8.310 nan 0.000 0.495 197 Y N 1.020 121.049 120.300 -0.452 0.000 2.350 197 Y HA 0.495 5.045 4.550 -0.000 0.000 0.338 197 Y C 0.458 176.268 175.900 -0.150 0.000 0.961 197 Y CA -0.616 57.300 58.100 -0.305 0.000 1.100 197 Y CB 2.509 40.711 38.460 -0.429 0.000 1.179 197 Y HN 0.702 nan 8.280 nan 0.000 0.454 198 T N 2.378 117.000 114.554 0.114 0.000 2.856 198 T HA 0.347 4.697 4.350 -0.000 0.000 0.283 198 T C -1.252 173.393 174.700 -0.091 0.000 1.008 198 T CA -0.543 61.571 62.100 0.023 0.000 0.997 198 T CB 1.244 70.090 68.868 -0.035 0.000 0.992 198 T HN 0.722 nan 8.240 nan 0.000 0.454 199 c N 3.557 121.998 118.600 -0.264 0.000 2.301 199 c HA 0.579 5.149 4.570 -0.000 0.000 0.323 199 c C -0.088 173.770 174.090 -0.387 0.000 1.265 199 c CA -0.479 55.471 56.329 -0.632 0.000 1.503 199 c CB -0.717 41.426 42.510 -0.612 0.000 2.195 199 c HN 0.979 nan 8.230 nan 0.000 0.477 200 E N 3.495 123.466 120.200 -0.381 0.000 2.176 200 E HA 0.679 5.029 4.350 -0.000 0.000 0.267 200 E C -0.885 175.598 176.600 -0.196 0.000 0.893 200 E CA -0.258 56.011 56.400 -0.217 0.000 0.761 200 E CB 1.650 31.262 29.700 -0.148 0.000 1.133 200 E HN 0.855 nan 8.360 nan 0.000 0.409 201 A N 3.196 125.928 122.820 -0.148 0.000 2.332 201 A HA 0.436 4.756 4.320 -0.000 0.000 0.300 201 A C -0.391 177.150 177.584 -0.072 0.000 1.153 201 A CA -0.761 51.199 52.037 -0.129 0.000 0.764 201 A CB 0.978 19.875 19.000 -0.171 0.000 1.174 201 A HN 0.567 nan 8.150 nan 0.000 0.467 202 T N 0.641 115.169 114.554 -0.043 0.000 2.837 202 T HA 0.685 5.035 4.350 -0.000 0.000 0.285 202 T C -0.407 174.322 174.700 0.049 0.000 0.984 202 T CA -0.383 61.714 62.100 -0.005 0.000 1.049 202 T CB 0.958 69.819 68.868 -0.011 0.000 0.947 202 T HN 0.778 nan 8.240 nan 0.000 0.472 203 H N 1.404 120.434 119.070 -0.067 0.000 3.079 203 H HA 0.219 4.775 4.556 -0.000 0.000 0.356 203 H C 0.558 175.871 175.328 -0.024 0.000 1.221 203 H CA -0.670 55.341 56.048 -0.062 0.000 1.185 203 H CB 2.118 31.818 29.762 -0.104 0.000 1.882 203 H HN 0.786 nan 8.280 nan 0.000 0.543 204 K N 0.999 121.051 120.400 -0.579 0.000 2.360 204 K HA -0.102 4.218 4.320 -0.000 0.000 0.201 204 K C 1.059 177.568 176.600 -0.150 0.000 1.046 204 K CA 2.069 58.171 56.287 -0.310 0.000 0.940 204 K CB -0.116 32.201 32.500 -0.305 0.000 0.748 204 K HN 0.468 nan 8.250 nan 0.000 0.465 205 T N -2.155 112.366 114.554 -0.056 0.000 3.227 205 T HA 0.054 4.404 4.350 -0.000 0.000 0.257 205 T C 0.297 175.047 174.700 0.084 0.000 1.162 205 T CA 0.046 62.212 62.100 0.110 0.000 1.051 205 T CB -0.058 68.976 68.868 0.277 0.000 0.953 205 T HN 0.147 nan 8.240 nan 0.000 0.535 206 S N -0.409 115.320 115.700 0.047 0.000 2.542 206 S HA 0.428 4.898 4.470 -0.000 0.000 0.276 206 S C 0.919 175.525 174.600 0.011 0.000 1.148 206 S CA -0.069 58.151 58.200 0.034 0.000 0.886 206 S CB 1.377 64.604 63.200 0.044 0.000 1.109 206 S HN 0.412 nan 8.310 nan 0.000 0.458 207 T N 0.723 115.280 114.554 0.006 0.000 2.896 207 T HA 0.132 4.482 4.350 -0.000 0.000 0.263 207 T C 0.690 175.389 174.700 -0.002 0.000 1.050 207 T CA 0.602 62.701 62.100 -0.001 0.000 1.140 207 T CB -0.286 68.581 68.868 -0.001 0.000 0.877 207 T HN 0.428 nan 8.240 nan 0.000 0.457 208 S N 3.585 119.285 115.700 0.001 0.000 2.411 208 S HA 0.442 4.911 4.470 -0.000 0.000 0.294 208 S C -2.559 172.038 174.600 -0.005 0.000 1.115 208 S CA -1.089 57.109 58.200 -0.003 0.000 1.071 208 S CB 0.798 63.996 63.200 -0.002 0.000 0.967 208 S HN 0.282 nan 8.310 nan 0.000 0.488 209 P HA -0.002 nan 4.420 nan 0.000 0.261 209 P C -0.368 176.914 177.300 -0.031 0.000 1.165 209 P CA 0.290 63.375 63.100 -0.024 0.000 0.759 209 P CB 0.086 31.766 31.700 -0.033 0.000 0.772 210 I N 2.769 123.316 120.570 -0.038 0.000 2.556 210 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 210 I C 0.278 176.353 176.117 -0.069 0.000 1.114 210 I CA -0.146 61.127 61.300 -0.046 0.000 1.418 210 I CB 0.464 38.433 38.000 -0.051 0.000 1.394 210 I HN 0.008 nan 8.210 nan 0.000 0.552 211 V N 6.684 126.563 119.914 -0.058 0.000 2.638 211 V HA 0.441 4.561 4.120 -0.000 0.000 0.306 211 V C -0.260 175.801 176.094 -0.054 0.000 1.052 211 V CA -0.823 61.436 62.300 -0.068 0.000 0.885 211 V CB 2.174 33.965 31.823 -0.053 0.000 0.999 211 V HN 0.600 nan 8.190 nan 0.000 0.424 212 K N 2.625 122.986 120.400 -0.065 0.000 2.507 212 K HA 0.727 5.047 4.320 -0.000 0.000 0.252 212 K C -0.862 175.751 176.600 0.023 0.000 0.943 212 K CA -0.307 55.963 56.287 -0.029 0.000 0.808 212 K CB 2.283 34.753 32.500 -0.050 0.000 1.142 212 K HN 0.668 nan 8.250 nan 0.000 0.426 213 S N 1.697 117.440 115.700 0.072 0.000 2.709 213 S HA 0.856 5.326 4.470 -0.000 0.000 0.302 213 S C -1.333 173.435 174.600 0.280 0.000 1.127 213 S CA -0.695 57.581 58.200 0.126 0.000 0.905 213 S CB 1.108 64.327 63.200 0.032 0.000 1.151 213 S HN 0.503 nan 8.310 nan 0.000 0.510 214 F N -0.445 119.562 119.950 0.095 0.000 2.719 214 F HA 0.607 5.133 4.527 -0.000 0.000 0.309 214 F C -1.461 174.424 175.800 0.141 0.000 1.138 214 F CA -1.080 56.977 58.000 0.096 0.000 0.943 214 F CB 0.868 39.921 39.000 0.088 0.000 1.304 214 F HN 0.319 nan 8.300 nan 0.000 0.445 215 N N 2.040 120.855 118.700 0.192 0.000 2.399 215 N HA 0.297 5.037 4.740 -0.000 0.000 0.295 215 N C 0.487 176.134 175.510 0.228 0.000 1.048 215 N CA -0.722 52.381 53.050 0.087 0.000 0.886 215 N CB 2.475 40.999 38.487 0.062 0.000 1.185 215 N HN 0.885 nan 8.380 nan 0.000 0.487 216 R N 1.585 122.178 120.500 0.154 0.000 2.120 216 R HA 0.005 4.345 4.340 -0.000 0.000 0.234 216 R C -0.324 176.072 176.300 0.161 0.000 1.123 216 R CA 1.103 57.328 56.100 0.209 0.000 0.975 216 R CB 0.175 30.471 30.300 -0.006 0.000 0.866 216 R HN 0.393 nan 8.270 nan 0.000 0.446 217 N N 1.636 120.394 118.700 0.097 0.000 3.131 217 N HA 0.132 4.872 4.740 -0.000 0.000 0.312 217 N C -1.267 174.289 175.510 0.077 0.000 1.433 217 N CA 0.171 53.265 53.050 0.073 0.000 1.141 217 N CB 0.818 39.325 38.487 0.034 0.000 1.431 217 N HN 0.336 nan 8.380 nan 0.000 0.523 218 E N 0.000 120.263 120.200 0.105 0.000 2.725 218 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 218 E CA 0.000 56.453 56.400 0.088 0.000 0.976 218 E CB 0.000 29.756 29.700 0.093 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440