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 1i2l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFLINGHKQE SLAVSDRATQ FGDGCFTTAR VIDGKVSLLS AHIQRLQDAC DATA SEQUENCE QRLMISCDFW PQLEQEMKTL AAEQQNGVLK VVISRGSGGR GYSTLNSGPA DATA SEQUENCE TRILSVTAYP AHYDRLRNEG ITLALSPVRL GRNPHLAGIK HLNRLEQVLI DATA SEQUENCE RSHLEQTNAD EALVLDSEGW VTECCAANLF WRKGNVVYTP RLDQAGVNGI DATA SEQUENCE MRQFCIRLLA QSSYQLVEVQ ASLEESLQAD EMVICNALMP VMPVCACGDV DATA SEQUENCE SFSSATLYEY LAPLCERPN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.988 176.300 -0.520 0.000 1.140 1 M CA 0.000 55.134 55.300 -0.277 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.113 0.000 1.302 2 F N 2.421 122.354 119.950 -0.029 0.000 2.561 2 F HA 0.799 5.317 4.527 -0.016 0.000 0.321 2 F C -0.885 174.901 175.800 -0.022 0.000 1.065 2 F CA -0.866 57.119 58.000 -0.025 0.000 0.934 2 F CB 1.634 40.617 39.000 -0.027 0.000 1.215 2 F HN 0.480 nan 8.300 nan 0.000 0.471 3 L N 3.870 125.192 121.223 0.165 0.000 2.277 3 L HA 0.572 4.906 4.340 -0.009 0.000 0.284 3 L C -1.030 175.900 176.870 0.101 0.000 1.028 3 L CA -0.049 54.852 54.840 0.102 0.000 0.835 3 L CB 0.146 42.232 42.059 0.045 0.000 1.215 3 L HN 0.433 nan 8.230 nan 0.000 0.425 4 I N 5.259 125.912 120.570 0.138 0.000 2.339 4 I HA 0.318 4.482 4.170 -0.009 0.000 0.290 4 I C 0.111 176.292 176.117 0.108 0.000 0.994 4 I CA -0.808 60.554 61.300 0.103 0.000 1.191 4 I CB 1.057 39.112 38.000 0.091 0.000 1.343 4 I HN 0.599 nan 8.210 nan 0.000 0.458 5 N N 5.396 124.069 118.700 -0.045 0.000 2.716 5 N HA -0.215 4.520 4.740 -0.009 0.000 0.250 5 N C 0.873 176.288 175.510 -0.158 0.000 1.033 5 N CA 1.266 54.242 53.050 -0.125 0.000 0.727 5 N CB -0.916 37.508 38.487 -0.106 0.000 0.950 5 N HN 1.184 nan 8.380 nan 0.000 0.541 6 G N -0.907 107.837 108.800 -0.093 0.000 2.175 6 G HA2 -0.296 3.658 3.960 -0.009 0.000 0.244 6 G HA3 -0.296 3.658 3.960 -0.009 0.000 0.244 6 G C -0.219 174.696 174.900 0.025 0.000 0.982 6 G CA 0.751 45.807 45.100 -0.074 0.000 0.641 6 G HN 1.117 nan 8.290 nan 0.000 0.527 7 H N -2.251 116.805 119.070 -0.023 0.000 3.016 7 H HA 0.773 5.325 4.556 -0.008 0.000 0.362 7 H C -0.465 174.866 175.328 0.005 0.000 1.233 7 H CA -1.299 54.744 56.048 -0.009 0.000 1.124 7 H CB 1.365 31.122 29.762 -0.007 0.000 1.850 7 H HN 0.006 nan 8.280 nan 0.000 0.549 8 K N 1.818 122.250 120.400 0.053 0.000 2.447 8 K HA 0.086 4.400 4.320 -0.009 0.000 0.281 8 K C -0.746 175.765 176.600 -0.147 0.000 1.031 8 K CA 0.488 56.761 56.287 -0.024 0.000 1.019 8 K CB 0.454 32.942 32.500 -0.020 0.000 0.918 8 K HN 0.640 nan 8.250 nan 0.000 0.476 9 Q N 1.803 121.569 119.800 -0.057 0.000 2.391 9 Q HA 0.141 4.476 4.340 -0.009 0.000 0.279 9 Q C -0.565 175.472 176.000 0.060 0.000 1.028 9 Q CA -0.445 55.306 55.803 -0.087 0.000 0.836 9 Q CB 1.290 29.940 28.738 -0.148 0.000 1.414 9 Q HN 0.727 nan 8.270 nan 0.000 0.397 10 E N 0.091 120.312 120.200 0.035 0.000 2.511 10 E HA 0.320 4.665 4.350 -0.009 0.000 0.209 10 E C -0.340 176.248 176.600 -0.021 0.000 0.986 10 E CA -0.106 56.361 56.400 0.111 0.000 0.974 10 E CB 1.057 30.810 29.700 0.089 0.000 1.030 10 E HN 0.219 nan 8.360 nan 0.000 0.490 11 S N 0.473 116.132 115.700 -0.067 0.000 2.634 11 S HA 0.634 5.098 4.470 -0.009 0.000 0.296 11 S C -1.444 173.090 174.600 -0.110 0.000 1.104 11 S CA -0.796 57.343 58.200 -0.101 0.000 0.920 11 S CB 2.067 65.227 63.200 -0.067 0.000 1.111 11 S HN 0.251 nan 8.310 nan 0.000 0.493 12 L N 1.671 122.825 121.223 -0.116 0.000 2.388 12 L HA 0.850 5.185 4.340 -0.009 0.000 0.264 12 L C -0.201 176.625 176.870 -0.073 0.000 0.998 12 L CA -0.515 54.268 54.840 -0.095 0.000 0.817 12 L CB 1.383 43.367 42.059 -0.127 0.000 1.338 12 L HN 0.792 nan 8.230 nan 0.000 0.414 13 A N 3.272 126.062 122.820 -0.051 0.000 2.565 13 A HA 0.231 4.546 4.320 -0.009 0.000 0.237 13 A C 1.143 178.690 177.584 -0.061 0.000 1.053 13 A CA 0.473 52.483 52.037 -0.045 0.000 0.755 13 A CB 0.046 19.028 19.000 -0.031 0.000 0.980 13 A HN 0.829 nan 8.150 nan 0.000 0.506 14 V N 3.056 122.934 119.914 -0.062 0.000 2.490 14 V HA -0.228 3.886 4.120 -0.009 0.000 0.250 14 V C 2.650 178.690 176.094 -0.090 0.000 1.061 14 V CA 2.509 64.764 62.300 -0.075 0.000 1.064 14 V CB -0.857 30.927 31.823 -0.065 0.000 0.670 14 V HN 1.140 nan 8.190 nan 0.000 0.461 15 S N -1.016 114.638 115.700 -0.077 0.000 2.507 15 S HA -0.128 4.337 4.470 -0.009 0.000 0.235 15 S C 0.945 175.485 174.600 -0.100 0.000 0.988 15 S CA 0.346 58.493 58.200 -0.088 0.000 0.944 15 S CB -0.594 62.573 63.200 -0.056 0.000 0.762 15 S HN 0.677 nan 8.310 nan 0.000 0.526 16 D N 1.626 121.976 120.400 -0.084 0.000 2.487 16 D HA 0.022 4.656 4.640 -0.009 0.000 0.243 16 D C 0.899 177.132 176.300 -0.111 0.000 1.154 16 D CA 0.111 54.069 54.000 -0.070 0.000 0.876 16 D CB 0.561 41.328 40.800 -0.056 0.000 1.161 16 D HN 0.301 nan 8.370 nan 0.000 0.478 17 R N 2.853 123.309 120.500 -0.074 0.000 2.241 17 R HA -0.129 4.205 4.340 -0.009 0.000 0.224 17 R C 2.034 178.306 176.300 -0.045 0.000 1.101 17 R CA 1.057 57.099 56.100 -0.097 0.000 0.995 17 R CB -0.026 30.328 30.300 0.091 0.000 0.870 17 R HN 0.463 nan 8.270 nan 0.000 0.463 18 A N 0.440 123.254 122.820 -0.010 0.000 1.877 18 A HA -0.161 4.154 4.320 -0.009 0.000 0.216 18 A C 2.104 179.666 177.584 -0.037 0.000 1.186 18 A CA 1.897 53.942 52.037 0.013 0.000 0.620 18 A CB -0.733 18.269 19.000 0.004 0.000 0.822 18 A HN 0.236 nan 8.150 nan 0.000 0.443 19 T N -0.063 114.438 114.554 -0.090 0.000 2.777 19 T HA -0.124 4.220 4.350 -0.009 0.000 0.266 19 T C 2.085 176.689 174.700 -0.160 0.000 1.040 19 T CA 1.529 63.562 62.100 -0.111 0.000 1.141 19 T CB -0.203 68.594 68.868 -0.119 0.000 0.868 19 T HN 0.466 nan 8.240 nan 0.000 0.444 20 Q N -0.010 119.601 119.800 -0.315 0.000 2.123 20 Q HA 0.080 4.414 4.340 -0.009 0.000 0.199 20 Q C 0.917 176.619 176.000 -0.496 0.000 0.966 20 Q CA 1.137 56.589 55.803 -0.585 0.000 0.845 20 Q CB -0.059 27.995 28.738 -1.141 0.000 0.907 20 Q HN 0.637 nan 8.270 nan 0.000 0.439 21 F N -1.974 118.019 119.950 0.072 0.000 2.936 21 F HA 0.411 4.933 4.527 -0.008 0.000 0.334 21 F C 0.988 176.834 175.800 0.078 0.000 1.170 21 F CA -0.238 57.821 58.000 0.097 0.000 1.104 21 F CB 0.214 39.302 39.000 0.147 0.000 1.216 21 F HN 0.054 nan 8.300 nan 0.000 0.518 22 G N 1.478 110.383 108.800 0.175 0.000 2.283 22 G HA2 -0.339 3.615 3.960 -0.009 0.000 0.280 22 G HA3 -0.339 3.615 3.960 -0.009 0.000 0.280 22 G C -0.061 174.957 174.900 0.197 0.000 1.029 22 G CA 0.572 45.764 45.100 0.153 0.000 0.840 22 G HN 0.396 nan 8.290 nan 0.000 0.505 23 D N 0.633 121.167 120.400 0.224 0.000 2.545 23 D HA 0.517 5.152 4.640 -0.009 0.000 0.227 23 D C 0.937 177.349 176.300 0.187 0.000 1.150 23 D CA 1.260 55.395 54.000 0.225 0.000 1.046 23 D CB -0.437 40.552 40.800 0.315 0.000 1.098 23 D HN 0.881 nan 8.370 nan 0.000 0.502 24 G N 0.483 109.405 108.800 0.203 0.000 2.341 24 G HA2 0.441 4.395 3.960 -0.009 0.000 0.299 24 G HA3 0.441 4.395 3.960 -0.009 0.000 0.299 24 G C -1.023 174.050 174.900 0.288 0.000 1.274 24 G CA -0.120 45.111 45.100 0.219 0.000 0.853 24 G HN 0.642 nan 8.290 nan 0.000 0.493 25 C N -1.748 117.737 119.300 0.309 0.000 3.285 25 C HA 1.039 5.494 4.460 -0.009 0.000 0.320 25 C C -0.901 174.360 174.990 0.453 0.000 1.411 25 C CA -0.895 58.341 59.018 0.363 0.000 1.429 25 C CB 0.749 28.646 27.740 0.262 0.000 1.812 25 C HN 1.933 nan 8.230 nan 0.000 0.454 26 F N -1.417 118.621 119.950 0.146 0.000 2.779 26 F HA 0.860 5.383 4.527 -0.006 0.000 0.316 26 F C -0.808 175.080 175.800 0.147 0.000 1.164 26 F CA -0.475 57.608 58.000 0.139 0.000 0.924 26 F CB 1.071 40.137 39.000 0.110 0.000 1.348 26 F HN 0.917 nan 8.300 nan 0.000 0.467 27 T N -0.419 114.257 114.554 0.203 0.000 2.868 27 T HA 0.685 5.029 4.350 -0.009 0.000 0.306 27 T C -1.789 173.043 174.700 0.221 0.000 1.224 27 T CA -0.384 61.776 62.100 0.100 0.000 1.012 27 T CB 1.886 70.899 68.868 0.242 0.000 1.221 27 T HN 0.908 nan 8.240 nan 0.000 0.499 28 T N 2.446 117.110 114.554 0.183 0.000 2.906 28 T HA 0.738 5.082 4.350 -0.009 0.000 0.302 28 T C -0.637 174.090 174.700 0.045 0.000 1.002 28 T CA -0.446 61.746 62.100 0.153 0.000 0.988 28 T CB 1.047 70.056 68.868 0.234 0.000 0.972 28 T HN 0.865 nan 8.240 nan 0.000 0.447 29 A N 2.909 125.622 122.820 -0.179 0.000 2.330 29 A HA 0.892 5.207 4.320 -0.009 0.000 0.329 29 A C -0.164 177.379 177.584 -0.067 0.000 1.135 29 A CA -0.923 50.902 52.037 -0.353 0.000 0.817 29 A CB 1.098 19.568 19.000 -0.884 0.000 1.269 29 A HN 0.644 nan 8.150 nan 0.000 0.469 30 R N 0.706 121.206 120.500 -0.001 0.000 2.308 30 R HA 0.503 4.837 4.340 -0.009 0.000 0.305 30 R C -1.365 174.932 176.300 -0.005 0.000 1.053 30 R CA 0.015 56.143 56.100 0.046 0.000 0.957 30 R CB 0.605 30.930 30.300 0.042 0.000 1.022 30 R HN 0.392 nan 8.270 nan 0.000 0.461 31 V N 7.166 127.086 119.914 0.010 0.000 2.347 31 V HA 0.441 4.556 4.120 -0.009 0.000 0.280 31 V C 0.020 176.093 176.094 -0.035 0.000 1.021 31 V CA -0.467 61.826 62.300 -0.012 0.000 0.847 31 V CB 0.976 32.800 31.823 0.003 0.000 0.990 31 V HN 0.678 nan 8.190 nan 0.000 0.444 32 I N 3.503 124.044 120.570 -0.048 0.000 2.582 32 I HA 0.448 4.612 4.170 -0.009 0.000 0.292 32 I C -0.221 175.867 176.117 -0.047 0.000 1.066 32 I CA -0.715 60.545 61.300 -0.066 0.000 1.053 32 I CB 2.126 40.072 38.000 -0.091 0.000 1.241 32 I HN 0.527 nan 8.210 nan 0.000 0.421 33 D N 4.898 125.272 120.400 -0.044 0.000 2.701 33 D HA -0.201 4.434 4.640 -0.009 0.000 0.235 33 D C 1.108 177.395 176.300 -0.023 0.000 1.155 33 D CA 1.722 55.703 54.000 -0.032 0.000 0.649 33 D CB -0.968 39.812 40.800 -0.033 0.000 1.050 33 D HN 1.171 nan 8.370 nan 0.000 0.425 34 G N -1.097 107.691 108.800 -0.020 0.000 2.153 34 G HA2 -0.339 3.615 3.960 -0.009 0.000 0.252 34 G HA3 -0.339 3.615 3.960 -0.009 0.000 0.252 34 G C 0.143 175.035 174.900 -0.013 0.000 0.994 34 G CA 0.634 45.725 45.100 -0.014 0.000 0.698 34 G HN 0.354 nan 8.290 nan 0.000 0.521 35 K N -0.057 120.333 120.400 -0.017 0.000 2.371 35 K HA 0.606 4.921 4.320 -0.009 0.000 0.251 35 K C 0.006 176.596 176.600 -0.017 0.000 0.934 35 K CA -0.883 55.396 56.287 -0.014 0.000 0.798 35 K CB 2.452 34.944 32.500 -0.015 0.000 1.204 35 K HN 0.093 nan 8.250 nan 0.000 0.427 36 V N 1.928 121.836 119.914 -0.009 0.000 2.439 36 V HA 0.047 4.161 4.120 -0.009 0.000 0.271 36 V C 0.854 176.947 176.094 -0.000 0.000 1.040 36 V CA -0.191 62.101 62.300 -0.014 0.000 1.002 36 V CB 1.014 32.831 31.823 -0.009 0.000 1.000 36 V HN 0.726 nan 8.190 nan 0.000 0.477 37 S N 5.338 121.032 115.700 -0.011 0.000 2.549 37 S HA 0.353 4.817 4.470 -0.009 0.000 0.279 37 S C 0.688 175.321 174.600 0.055 0.000 1.321 37 S CA -0.359 57.832 58.200 -0.015 0.000 1.054 37 S CB -0.281 62.889 63.200 -0.050 0.000 0.899 37 S HN 0.728 nan 8.310 nan 0.000 0.497 38 L N 3.837 125.067 121.223 0.011 0.000 3.717 38 L HA -0.220 4.114 4.340 -0.009 0.000 0.414 38 L C 1.195 178.163 176.870 0.164 0.000 1.228 38 L CA -0.068 54.792 54.840 0.034 0.000 0.918 38 L CB -1.708 40.319 42.059 -0.052 0.000 1.865 38 L HN 0.686 nan 8.230 nan 0.000 0.922 39 L N 0.919 122.224 121.223 0.138 0.000 1.978 39 L HA -0.272 4.062 4.340 -0.009 0.000 0.218 39 L C 2.553 179.507 176.870 0.140 0.000 1.075 39 L CA 2.798 57.728 54.840 0.151 0.000 0.767 39 L CB -0.458 41.653 42.059 0.086 0.000 0.890 39 L HN 0.655 nan 8.230 nan 0.000 0.434 40 S N -0.654 115.096 115.700 0.083 0.000 2.383 40 S HA -0.179 4.285 4.470 -0.009 0.000 0.229 40 S C 2.092 176.712 174.600 0.033 0.000 1.030 40 S CA 1.099 59.334 58.200 0.058 0.000 1.002 40 S CB -1.093 62.129 63.200 0.036 0.000 0.829 40 S HN 0.592 nan 8.310 nan 0.000 0.467 41 A N 1.960 124.785 122.820 0.009 0.000 1.898 41 A HA -0.102 4.212 4.320 -0.009 0.000 0.216 41 A C 2.201 179.726 177.584 -0.098 0.000 1.181 41 A CA 1.428 53.427 52.037 -0.062 0.000 0.620 41 A CB -1.119 17.815 19.000 -0.109 0.000 0.819 41 A HN 0.707 nan 8.150 nan 0.000 0.442 42 H N -0.480 118.606 119.070 0.026 0.000 2.353 42 H HA -0.080 4.470 4.556 -0.009 0.000 0.300 42 H C 2.146 177.515 175.328 0.069 0.000 1.090 42 H CA 1.653 57.727 56.048 0.044 0.000 1.327 42 H CB -0.133 29.663 29.762 0.057 0.000 1.383 42 H HN 0.335 nan 8.280 nan 0.000 0.508 43 I N 0.985 121.665 120.570 0.185 0.000 2.202 43 I HA -0.229 3.936 4.170 -0.009 0.000 0.242 43 I C 2.639 178.738 176.117 -0.030 0.000 1.091 43 I CA 1.013 62.410 61.300 0.161 0.000 1.368 43 I CB -0.969 37.125 38.000 0.157 0.000 1.058 43 I HN 0.250 nan 8.210 nan 0.000 0.410 44 Q N 1.652 121.414 119.800 -0.063 0.000 2.112 44 Q HA -0.241 4.093 4.340 -0.009 0.000 0.206 44 Q C 2.296 178.218 176.000 -0.129 0.000 0.987 44 Q CA 2.268 57.990 55.803 -0.135 0.000 0.858 44 Q CB -0.155 28.530 28.738 -0.087 0.000 0.905 44 Q HN 0.630 nan 8.270 nan 0.000 0.420 45 R N -0.364 120.095 120.500 -0.068 0.000 2.115 45 R HA -0.022 4.312 4.340 -0.009 0.000 0.226 45 R C 2.415 178.712 176.300 -0.005 0.000 1.100 45 R CA 1.199 57.270 56.100 -0.049 0.000 0.980 45 R CB -0.975 29.292 30.300 -0.056 0.000 0.875 45 R HN 0.215 nan 8.270 nan 0.000 0.445 46 L N 0.542 121.800 121.223 0.058 0.000 2.083 46 L HA -0.127 4.207 4.340 -0.009 0.000 0.209 46 L C 2.639 179.570 176.870 0.102 0.000 1.083 46 L CA 1.629 56.592 54.840 0.204 0.000 0.752 46 L CB -0.470 41.872 42.059 0.472 0.000 0.899 46 L HN 0.356 nan 8.230 nan 0.000 0.433 47 Q N -0.319 119.286 119.800 -0.325 0.000 2.124 47 Q HA -0.202 4.132 4.340 -0.009 0.000 0.202 47 Q C 1.749 177.637 176.000 -0.188 0.000 0.977 47 Q CA 1.491 56.959 55.803 -0.559 0.000 0.850 47 Q CB -0.033 28.192 28.738 -0.854 0.000 0.901 47 Q HN 0.475 nan 8.270 nan 0.000 0.429 48 D N 0.273 120.599 120.400 -0.123 0.000 2.144 48 D HA -0.092 4.543 4.640 -0.009 0.000 0.200 48 D C 1.718 178.024 176.300 0.010 0.000 0.978 48 D CA 1.208 55.175 54.000 -0.055 0.000 0.833 48 D CB -0.139 40.630 40.800 -0.051 0.000 0.961 48 D HN 0.246 nan 8.370 nan 0.000 0.470 49 A N 0.359 123.206 122.820 0.046 0.000 1.898 49 A HA -0.156 4.159 4.320 -0.009 0.000 0.216 49 A C 2.492 180.157 177.584 0.136 0.000 1.181 49 A CA 1.105 53.202 52.037 0.101 0.000 0.620 49 A CB -0.897 18.179 19.000 0.125 0.000 0.819 49 A HN 0.330 nan 8.150 nan 0.000 0.442 50 C N -1.078 118.327 119.300 0.175 0.000 2.440 50 C HA -0.090 4.364 4.460 -0.009 0.000 0.278 50 C C 2.813 177.882 174.990 0.131 0.000 1.295 50 C CA 1.191 60.331 59.018 0.204 0.000 1.738 50 C CB -1.212 26.737 27.740 0.347 0.000 1.987 50 C HN 0.740 nan 8.230 nan 0.000 0.492 51 Q N 0.561 120.411 119.800 0.084 0.000 2.020 51 Q HA -0.164 4.171 4.340 -0.009 0.000 0.202 51 Q C 2.435 178.467 176.000 0.053 0.000 0.982 51 Q CA 1.474 57.306 55.803 0.049 0.000 0.838 51 Q CB -0.126 28.615 28.738 0.005 0.000 0.899 51 Q HN 0.610 nan 8.270 nan 0.000 0.423 52 R N -0.132 120.401 120.500 0.055 0.000 2.193 52 R HA -0.065 4.269 4.340 -0.009 0.000 0.229 52 R C 1.963 178.310 176.300 0.078 0.000 1.110 52 R CA 0.756 56.893 56.100 0.062 0.000 0.988 52 R CB -0.051 30.285 30.300 0.060 0.000 0.871 52 R HN 0.317 nan 8.270 nan 0.000 0.458 53 L N 0.133 121.410 121.223 0.090 0.000 2.592 53 L HA 0.182 4.517 4.340 -0.009 0.000 0.227 53 L C 1.090 178.007 176.870 0.080 0.000 1.127 53 L CA -0.081 54.813 54.840 0.090 0.000 0.884 53 L CB 0.021 42.152 42.059 0.119 0.000 1.065 53 L HN 0.259 nan 8.230 nan 0.000 0.457 54 M N 0.414 120.058 119.600 0.074 0.000 2.751 54 M HA -0.227 4.247 4.480 -0.009 0.000 0.199 54 M C -0.791 175.550 176.300 0.069 0.000 0.550 54 M CA 0.709 56.047 55.300 0.062 0.000 0.640 54 M CB -0.930 31.699 32.600 0.049 0.000 2.351 54 M HN 0.083 nan 8.290 nan 0.000 0.613 55 I N 0.980 121.604 120.570 0.089 0.000 2.297 55 I HA 0.201 4.365 4.170 -0.009 0.000 0.291 55 I C 0.612 176.776 176.117 0.078 0.000 1.033 55 I CA -0.284 61.070 61.300 0.090 0.000 1.253 55 I CB 1.570 39.645 38.000 0.125 0.000 1.396 55 I HN 0.191 nan 8.210 nan 0.000 0.476 56 S N 6.148 121.870 115.700 0.037 0.000 2.452 56 S HA 0.448 4.912 4.470 -0.009 0.000 0.284 56 S C -0.569 173.979 174.600 -0.088 0.000 1.171 56 S CA -0.412 57.796 58.200 0.014 0.000 1.064 56 S CB 0.099 63.306 63.200 0.011 0.000 0.967 56 S HN 0.680 nan 8.310 nan 0.000 0.484 57 C N 3.577 122.792 119.300 -0.140 0.000 2.626 57 C HA 0.576 5.030 4.460 -0.009 0.000 0.310 57 C C 0.345 175.084 174.990 -0.418 0.000 1.191 57 C CA -0.885 57.770 59.018 -0.605 0.000 1.517 57 C CB 1.707 28.565 27.740 -1.470 0.000 2.102 57 C HN 0.855 nan 8.230 nan 0.000 0.479 58 D N 0.836 120.952 120.400 -0.473 0.000 2.501 58 D HA 0.095 4.729 4.640 -0.009 0.000 0.224 58 D C 0.548 176.747 176.300 -0.168 0.000 1.202 58 D CA 0.192 54.093 54.000 -0.166 0.000 0.829 58 D CB 0.325 41.092 40.800 -0.054 0.000 1.023 58 D HN 0.646 nan 8.370 nan 0.000 0.499 59 F N -1.729 118.023 119.950 -0.329 0.000 2.645 59 F HA 0.318 4.840 4.527 -0.008 0.000 0.300 59 F C 1.111 176.704 175.800 -0.344 0.000 1.115 59 F CA -1.637 56.180 58.000 -0.305 0.000 1.355 59 F CB -1.276 37.541 39.000 -0.304 0.000 1.026 59 F HN -0.156 nan 8.300 nan 0.000 0.536 60 W N 1.694 123.172 121.300 0.298 0.000 2.321 60 W HA -0.073 4.581 4.660 -0.009 0.000 0.306 60 W C -0.538 176.089 176.519 0.182 0.000 1.217 60 W CA 1.524 59.025 57.345 0.260 0.000 1.257 60 W CB -2.019 27.515 29.460 0.122 0.000 1.145 60 W HN 0.115 nan 8.180 nan 0.000 0.509 61 P HA -0.197 nan 4.420 nan 0.000 0.216 61 P C 1.247 178.626 177.300 0.131 0.000 1.153 61 P CA 1.849 65.062 63.100 0.189 0.000 0.848 61 P CB -0.037 31.749 31.700 0.143 0.000 0.787 62 Q N -0.947 118.918 119.800 0.107 0.000 2.119 62 Q HA -0.106 4.229 4.340 -0.009 0.000 0.201 62 Q C 2.053 178.057 176.000 0.006 0.000 0.972 62 Q CA 0.987 56.816 55.803 0.042 0.000 0.847 62 Q CB -1.371 27.377 28.738 0.017 0.000 0.903 62 Q HN 0.161 nan 8.270 nan 0.000 0.433 63 L N 0.804 122.030 121.223 0.005 0.000 2.046 63 L HA -0.172 4.162 4.340 -0.009 0.000 0.208 63 L C 2.115 179.021 176.870 0.059 0.000 1.077 63 L CA 1.974 56.788 54.840 -0.044 0.000 0.747 63 L CB -0.512 41.514 42.059 -0.055 0.000 0.896 63 L HN 0.300 nan 8.230 nan 0.000 0.432 64 E N -0.993 119.288 120.200 0.134 0.000 2.051 64 E HA -0.277 4.068 4.350 -0.009 0.000 0.192 64 E C 2.115 178.759 176.600 0.072 0.000 0.991 64 E CA 1.508 57.983 56.400 0.125 0.000 0.799 64 E CB -0.160 29.628 29.700 0.147 0.000 0.748 64 E HN 0.688 nan 8.360 nan 0.000 0.449 65 Q N 0.212 120.048 119.800 0.059 0.000 2.061 65 Q HA -0.225 4.109 4.340 -0.009 0.000 0.204 65 Q C 2.170 178.182 176.000 0.021 0.000 0.984 65 Q CA 1.795 57.620 55.803 0.037 0.000 0.846 65 Q CB -0.132 28.625 28.738 0.032 0.000 0.902 65 Q HN 0.386 nan 8.270 nan 0.000 0.421 66 E N 0.262 120.467 120.200 0.008 0.000 2.110 66 E HA -0.181 4.164 4.350 -0.009 0.000 0.193 66 E C 1.994 178.595 176.600 0.001 0.000 0.988 66 E CA 1.120 57.516 56.400 -0.007 0.000 0.804 66 E CB -0.045 29.634 29.700 -0.036 0.000 0.745 66 E HN 0.359 nan 8.360 nan 0.000 0.458 67 M N 0.426 120.034 119.600 0.013 0.000 2.132 67 M HA -0.162 4.312 4.480 -0.009 0.000 0.263 67 M C 2.037 178.344 176.300 0.011 0.000 1.065 67 M CA 1.391 56.700 55.300 0.015 0.000 1.122 67 M CB -0.075 32.546 32.600 0.036 0.000 1.365 67 M HN -0.053 nan 8.290 nan 0.000 0.411 68 K N -0.646 119.765 120.400 0.018 0.000 2.097 68 K HA -0.061 4.254 4.320 -0.009 0.000 0.205 68 K C 1.982 178.585 176.600 0.006 0.000 1.050 68 K CA 1.549 57.844 56.287 0.014 0.000 0.938 68 K CB -0.388 32.125 32.500 0.021 0.000 0.718 68 K HN 0.315 nan 8.250 nan 0.000 0.442 69 T N 2.435 116.992 114.554 0.005 0.000 2.668 69 T HA -0.068 4.276 4.350 -0.009 0.000 0.262 69 T C 1.951 176.648 174.700 -0.005 0.000 1.045 69 T CA 0.939 63.039 62.100 0.001 0.000 1.152 69 T CB -0.250 68.618 68.868 0.001 0.000 0.864 69 T HN 0.093 nan 8.240 nan 0.000 0.419 70 L N 0.857 122.076 121.223 -0.007 0.000 2.043 70 L HA -0.195 4.139 4.340 -0.009 0.000 0.212 70 L C 3.043 179.905 176.870 -0.014 0.000 1.075 70 L CA 1.486 56.318 54.840 -0.014 0.000 0.752 70 L CB -0.817 41.232 42.059 -0.017 0.000 0.891 70 L HN 0.281 nan 8.230 nan 0.000 0.432 71 A N -0.048 122.766 122.820 -0.010 0.000 1.902 71 A HA -0.152 4.163 4.320 -0.009 0.000 0.217 71 A C 2.533 180.111 177.584 -0.009 0.000 1.181 71 A CA 1.717 53.748 52.037 -0.010 0.000 0.623 71 A CB -0.595 18.400 19.000 -0.009 0.000 0.818 71 A HN 0.423 nan 8.150 nan 0.000 0.443 72 A N -0.387 122.429 122.820 -0.007 0.000 1.930 72 A HA -0.140 4.175 4.320 -0.009 0.000 0.217 72 A C 1.921 179.500 177.584 -0.008 0.000 1.175 72 A CA 1.656 53.690 52.037 -0.007 0.000 0.627 72 A CB -0.445 18.553 19.000 -0.004 0.000 0.815 72 A HN 0.636 nan 8.150 nan 0.000 0.443 73 E N -1.045 119.149 120.200 -0.010 0.000 2.028 73 E HA -0.242 4.102 4.350 -0.009 0.000 0.191 73 E C 2.291 178.883 176.600 -0.013 0.000 0.988 73 E CA 1.460 57.853 56.400 -0.012 0.000 0.799 73 E CB -0.150 29.540 29.700 -0.016 0.000 0.755 73 E HN 0.647 nan 8.360 nan 0.000 0.447 74 Q N 0.002 119.794 119.800 -0.014 0.000 2.124 74 Q HA -0.240 4.094 4.340 -0.009 0.000 0.202 74 Q C 0.900 176.897 176.000 -0.004 0.000 0.977 74 Q CA 1.625 57.422 55.803 -0.010 0.000 0.850 74 Q CB 0.228 28.961 28.738 -0.009 0.000 0.901 74 Q HN 0.160 nan 8.270 nan 0.000 0.429 75 Q N -1.729 118.067 119.800 -0.007 0.000 2.755 75 Q HA -0.212 4.122 4.340 -0.009 0.000 0.190 75 Q C -0.615 175.379 176.000 -0.011 0.000 2.840 75 Q CA 2.006 57.803 55.803 -0.009 0.000 0.265 75 Q CB -1.502 27.231 28.738 -0.008 0.000 0.240 75 Q HN 0.545 nan 8.270 nan 0.000 0.447 76 N N -0.133 118.567 118.700 0.000 0.000 2.336 76 N HA 0.601 5.336 4.740 -0.009 0.000 0.290 76 N C 0.119 175.661 175.510 0.055 0.000 1.058 76 N CA 0.664 53.716 53.050 0.003 0.000 0.865 76 N CB 2.371 40.851 38.487 -0.013 0.000 1.581 76 N HN 0.483 nan 8.380 nan 0.000 0.480 77 G N -0.025 108.833 108.800 0.096 0.000 2.439 77 G HA2 0.108 4.062 3.960 -0.009 0.000 0.186 77 G HA3 0.108 4.062 3.960 -0.009 0.000 0.186 77 G C -1.974 173.046 174.900 0.200 0.000 1.260 77 G CA -0.488 44.725 45.100 0.189 0.000 1.020 77 G HN 0.343 nan 8.290 nan 0.000 0.470 78 V N 0.743 120.736 119.914 0.131 0.000 2.604 78 V HA 0.739 4.854 4.120 -0.009 0.000 0.305 78 V C -0.772 175.350 176.094 0.046 0.000 1.043 78 V CA -0.622 61.741 62.300 0.105 0.000 0.888 78 V CB 1.513 33.395 31.823 0.097 0.000 0.995 78 V HN 1.144 nan 8.190 nan 0.000 0.429 79 L N 4.396 125.632 121.223 0.023 0.000 2.343 79 L HA 0.676 5.010 4.340 -0.009 0.000 0.278 79 L C -0.564 176.317 176.870 0.019 0.000 0.996 79 L CA -0.291 54.550 54.840 0.001 0.000 0.831 79 L CB 1.311 43.352 42.059 -0.030 0.000 1.232 79 L HN 0.692 nan 8.230 nan 0.000 0.413 80 K N 4.143 124.577 120.400 0.057 0.000 2.244 80 K HA 0.771 5.085 4.320 -0.009 0.000 0.260 80 K C -1.703 174.973 176.600 0.128 0.000 0.951 80 K CA -0.695 55.663 56.287 0.118 0.000 0.826 80 K CB 1.682 34.268 32.500 0.143 0.000 1.108 80 K HN 0.565 nan 8.250 nan 0.000 0.433 81 V N 4.394 124.409 119.914 0.168 0.000 2.540 81 V HA 0.427 4.542 4.120 -0.009 0.000 0.302 81 V C -0.806 175.422 176.094 0.224 0.000 1.035 81 V CA -0.910 61.484 62.300 0.158 0.000 0.873 81 V CB 1.806 33.713 31.823 0.140 0.000 0.992 81 V HN 0.532 nan 8.190 nan 0.000 0.428 82 V N 6.113 126.127 119.914 0.167 0.000 2.540 82 V HA 0.584 4.698 4.120 -0.009 0.000 0.302 82 V C -0.487 175.692 176.094 0.142 0.000 1.035 82 V CA -0.439 61.972 62.300 0.185 0.000 0.873 82 V CB 2.000 33.883 31.823 0.100 0.000 0.992 82 V HN 0.711 nan 8.190 nan 0.000 0.428 83 I N 4.132 124.821 120.570 0.200 0.000 2.466 83 I HA 0.600 4.765 4.170 -0.009 0.000 0.289 83 I C 0.041 176.273 176.117 0.191 0.000 1.026 83 I CA -0.087 61.330 61.300 0.196 0.000 1.078 83 I CB 2.228 40.403 38.000 0.292 0.000 1.249 83 I HN 0.747 nan 8.210 nan 0.000 0.429 84 S N 5.174 120.965 115.700 0.151 0.000 2.677 84 S HA 0.508 4.972 4.470 -0.009 0.000 0.304 84 S C 0.654 175.334 174.600 0.133 0.000 1.108 84 S CA -0.835 57.447 58.200 0.137 0.000 0.944 84 S CB 2.145 65.401 63.200 0.092 0.000 1.127 84 S HN 0.699 nan 8.310 nan 0.000 0.511 85 R N 0.135 120.711 120.500 0.127 0.000 2.241 85 R HA 0.206 4.540 4.340 -0.009 0.000 0.224 85 R C 1.301 177.655 176.300 0.091 0.000 1.101 85 R CA 1.320 57.488 56.100 0.114 0.000 0.995 85 R CB -0.988 29.388 30.300 0.125 0.000 0.870 85 R HN 1.141 nan 8.270 nan 0.000 0.463 86 G N -0.709 108.137 108.800 0.078 0.000 2.475 86 G HA2 -0.238 3.716 3.960 -0.009 0.000 0.223 86 G HA3 -0.238 3.716 3.960 -0.009 0.000 0.223 86 G C -0.667 174.254 174.900 0.034 0.000 1.201 86 G CA -0.228 44.903 45.100 0.051 0.000 0.962 86 G HN 0.333 nan 8.290 nan 0.000 0.586 87 S N -0.097 115.618 115.700 0.025 0.000 2.767 87 S HA 0.943 5.407 4.470 -0.009 0.000 0.300 87 S C 0.704 175.322 174.600 0.030 0.000 1.123 87 S CA 0.970 59.178 58.200 0.012 0.000 0.992 87 S CB 1.073 64.271 63.200 -0.003 0.000 1.138 87 S HN 2.728 nan 8.310 nan 0.000 0.550 88 G N -0.715 108.101 108.800 0.027 0.000 2.549 88 G HA2 0.440 4.394 3.960 -0.009 0.000 0.404 88 G HA3 0.440 4.394 3.960 -0.009 0.000 0.404 88 G C 0.048 174.987 174.900 0.064 0.000 1.292 88 G CA -0.292 44.831 45.100 0.038 0.000 0.935 88 G HN 2.030 nan 8.290 nan 0.000 0.512 89 G N -1.160 107.675 108.800 0.057 0.000 2.750 89 G HA2 0.340 4.295 3.960 -0.009 0.000 0.686 89 G HA3 0.340 4.295 3.960 -0.009 0.000 0.686 89 G C 0.045 174.981 174.900 0.060 0.000 1.395 89 G CA 0.810 45.950 45.100 0.067 0.000 0.918 89 G HN 2.217 nan 8.290 nan 0.000 0.594 90 R N 1.947 122.472 120.500 0.041 0.000 2.229 90 R HA 0.663 4.997 4.340 -0.009 0.000 0.328 90 R C 1.211 177.515 176.300 0.006 0.000 1.009 90 R CA 0.394 56.506 56.100 0.021 0.000 0.864 90 R CB 1.072 31.377 30.300 0.008 0.000 1.085 90 R HN 2.605 nan 8.270 nan 0.000 0.453 91 G N 2.823 111.614 108.800 -0.015 0.000 2.574 91 G HA2 -0.396 3.559 3.960 -0.009 0.000 0.286 91 G HA3 -0.396 3.559 3.960 -0.009 0.000 0.286 91 G C 0.012 174.825 174.900 -0.145 0.000 1.212 91 G CA 0.500 45.512 45.100 -0.147 0.000 0.979 91 G HN 0.715 nan 8.290 nan 0.000 0.557 92 Y N 1.619 121.834 120.300 -0.142 0.000 2.561 92 Y HA 0.385 4.929 4.550 -0.010 0.000 0.291 92 Y C 2.414 178.235 175.900 -0.133 0.000 1.141 92 Y CA 0.650 58.543 58.100 -0.345 0.000 1.303 92 Y CB -0.523 37.697 38.460 -0.401 0.000 1.015 92 Y HN 0.492 nan 8.280 nan 0.000 0.547 93 S N 0.458 116.199 115.700 0.068 0.000 2.552 93 S HA -0.023 4.441 4.470 -0.009 0.000 0.289 93 S C 1.515 176.161 174.600 0.077 0.000 1.304 93 S CA 0.421 58.657 58.200 0.059 0.000 1.063 93 S CB 0.461 63.686 63.200 0.041 0.000 0.848 93 S HN 0.544 nan 8.310 nan 0.000 0.499 94 T N 3.380 117.972 114.554 0.063 0.000 3.081 94 T HA 0.240 4.585 4.350 -0.009 0.000 0.250 94 T C 0.727 175.460 174.700 0.054 0.000 1.100 94 T CA -0.136 62.005 62.100 0.070 0.000 1.038 94 T CB -0.368 68.535 68.868 0.059 0.000 0.962 94 T HN 0.524 nan 8.240 nan 0.000 0.516 95 L N 2.707 123.956 121.223 0.043 0.000 2.513 95 L HA 0.168 4.502 4.340 -0.009 0.000 0.272 95 L C 0.317 177.208 176.870 0.034 0.000 1.187 95 L CA -0.029 54.831 54.840 0.033 0.000 0.895 95 L CB -0.204 41.870 42.059 0.026 0.000 1.147 95 L HN 0.330 nan 8.230 nan 0.000 0.483 96 N N -0.239 118.479 118.700 0.030 0.000 2.878 96 N HA -0.169 4.565 4.740 -0.009 0.000 0.247 96 N C 0.175 175.704 175.510 0.033 0.000 1.021 96 N CA 1.206 54.272 53.050 0.027 0.000 0.873 96 N CB -1.159 37.342 38.487 0.023 0.000 1.128 96 N HN 0.797 nan 8.380 nan 0.000 0.571 97 S N -0.722 115.004 115.700 0.042 0.000 2.672 97 S HA 0.798 5.262 4.470 -0.009 0.000 0.276 97 S C 0.869 175.495 174.600 0.043 0.000 1.207 97 S CA 0.495 58.725 58.200 0.050 0.000 1.002 97 S CB 2.576 65.819 63.200 0.071 0.000 0.998 97 S HN 1.279 nan 8.310 nan 0.000 0.542 98 G N 0.717 109.544 108.800 0.045 0.000 2.541 98 G HA2 0.135 4.089 3.960 -0.009 0.000 0.686 98 G HA3 0.135 4.089 3.960 -0.009 0.000 0.686 98 G C -3.043 171.876 174.900 0.032 0.000 1.286 98 G CA -0.522 44.602 45.100 0.041 0.000 0.894 98 G HN 0.868 nan 8.290 nan 0.000 0.575 99 P HA 0.579 nan 4.420 nan 0.000 0.274 99 P C 0.435 177.775 177.300 0.066 0.000 1.246 99 P CA 0.432 63.556 63.100 0.041 0.000 0.795 99 P CB 0.788 32.510 31.700 0.038 0.000 1.006 100 A N 1.683 124.555 122.820 0.087 0.000 2.520 100 A HA 0.286 4.600 4.320 -0.009 0.000 0.235 100 A C 0.471 178.160 177.584 0.177 0.000 1.065 100 A CA 0.387 52.510 52.037 0.144 0.000 0.764 100 A CB -0.699 18.404 19.000 0.170 0.000 1.002 100 A HN 0.566 nan 8.150 nan 0.000 0.502 101 T N 2.068 116.698 114.554 0.127 0.000 2.867 101 T HA 0.583 4.927 4.350 -0.009 0.000 0.282 101 T C 0.112 174.817 174.700 0.009 0.000 1.000 101 T CA -0.408 61.724 62.100 0.053 0.000 1.042 101 T CB 0.768 69.652 68.868 0.027 0.000 0.973 101 T HN 0.773 nan 8.240 nan 0.000 0.465 102 R N 2.034 122.452 120.500 -0.137 0.000 2.561 102 R HA 0.773 5.108 4.340 -0.009 0.000 0.297 102 R C -1.513 174.708 176.300 -0.132 0.000 0.969 102 R CA -0.838 55.108 56.100 -0.256 0.000 0.879 102 R CB 1.039 30.889 30.300 -0.750 0.000 1.178 102 R HN 0.511 nan 8.270 nan 0.000 0.445 103 I N 4.090 124.629 120.570 -0.052 0.000 2.499 103 I HA 0.361 4.526 4.170 -0.009 0.000 0.288 103 I C -1.191 174.968 176.117 0.070 0.000 1.048 103 I CA -1.130 60.183 61.300 0.022 0.000 1.062 103 I CB 1.961 39.973 38.000 0.020 0.000 1.238 103 I HN 0.449 nan 8.210 nan 0.000 0.426 104 L N 5.665 126.947 121.223 0.097 0.000 2.370 104 L HA 0.790 5.125 4.340 -0.009 0.000 0.266 104 L C -0.187 176.746 176.870 0.104 0.000 1.002 104 L CA -0.161 54.729 54.840 0.084 0.000 0.818 104 L CB 2.196 44.268 42.059 0.022 0.000 1.325 104 L HN 0.745 nan 8.230 nan 0.000 0.418 105 S N 0.617 116.347 115.700 0.050 0.000 2.567 105 S HA 0.917 5.381 4.470 -0.009 0.000 0.270 105 S C -1.087 173.475 174.600 -0.064 0.000 1.152 105 S CA -0.710 57.442 58.200 -0.080 0.000 0.835 105 S CB 1.675 64.736 63.200 -0.231 0.000 1.115 105 S HN 0.821 nan 8.310 nan 0.000 0.459 106 V N -0.995 118.855 119.914 -0.107 0.000 2.925 106 V HA 1.001 5.116 4.120 -0.009 0.000 0.311 106 V C -0.334 175.715 176.094 -0.075 0.000 1.104 106 V CA -0.166 62.099 62.300 -0.059 0.000 0.954 106 V CB 1.136 32.935 31.823 -0.040 0.000 1.022 106 V HN 1.520 nan 8.190 nan 0.000 0.427 107 T N 0.119 114.654 114.554 -0.032 0.000 2.883 107 T HA 0.895 5.239 4.350 -0.009 0.000 0.296 107 T C 0.114 174.821 174.700 0.012 0.000 1.117 107 T CA -0.260 61.821 62.100 -0.030 0.000 1.006 107 T CB 1.595 70.444 68.868 -0.032 0.000 1.191 107 T HN 1.965 nan 8.240 nan 0.000 0.508 108 A N 0.744 123.574 122.820 0.016 0.000 2.386 108 A HA 0.459 4.773 4.320 -0.009 0.000 0.246 108 A C -0.327 177.316 177.584 0.098 0.000 1.089 108 A CA -0.428 51.643 52.037 0.058 0.000 0.790 108 A CB -0.409 18.617 19.000 0.043 0.000 1.042 108 A HN 0.885 nan 8.150 nan 0.000 0.497 109 Y N 1.882 122.195 120.300 0.022 0.000 2.544 109 Y HA 0.352 4.898 4.550 -0.007 0.000 0.330 109 Y C -1.735 174.192 175.900 0.044 0.000 1.136 109 Y CA -1.504 56.623 58.100 0.045 0.000 1.417 109 Y CB -0.107 38.382 38.460 0.049 0.000 1.229 109 Y HN 0.520 nan 8.280 nan 0.000 0.532 110 P HA 0.017 nan 4.420 nan 0.000 0.269 110 P C -0.481 176.694 177.300 -0.208 0.000 1.205 110 P CA 0.730 63.629 63.100 -0.335 0.000 0.780 110 P CB 0.793 32.167 31.700 -0.542 0.000 0.858 111 A N 1.591 124.396 122.820 -0.025 0.000 1.924 111 A HA -0.089 4.226 4.320 -0.009 0.000 0.211 111 A C 1.922 179.536 177.584 0.050 0.000 1.198 111 A CA 0.739 52.802 52.037 0.044 0.000 0.657 111 A CB -1.360 17.675 19.000 0.059 0.000 0.852 111 A HN 0.796 nan 8.150 nan 0.000 0.454 112 H N -1.776 117.245 119.070 -0.081 0.000 2.457 112 H HA -0.179 4.373 4.556 -0.007 0.000 0.297 112 H C 1.654 177.022 175.328 0.067 0.000 1.092 112 H CA 1.677 57.703 56.048 -0.037 0.000 1.309 112 H CB -0.829 28.878 29.762 -0.092 0.000 1.382 112 H HN 0.439 nan 8.280 nan 0.000 0.535 113 Y N 2.165 122.082 120.300 -0.638 0.000 2.128 113 Y HA -0.163 4.384 4.550 -0.005 0.000 0.284 113 Y C 2.077 177.928 175.900 -0.081 0.000 1.154 113 Y CA 1.339 59.199 58.100 -0.399 0.000 1.149 113 Y CB -0.721 37.507 38.460 -0.386 0.000 0.976 113 Y HN 0.318 nan 8.280 nan 0.000 0.505 114 D N -0.957 119.556 120.400 0.188 0.000 2.097 114 D HA -0.177 4.457 4.640 -0.009 0.000 0.195 114 D C 2.275 178.639 176.300 0.105 0.000 0.989 114 D CA 1.564 55.659 54.000 0.159 0.000 0.827 114 D CB -0.173 40.725 40.800 0.164 0.000 0.966 114 D HN 0.007 nan 8.370 nan 0.000 0.456 115 R N 1.051 121.608 120.500 0.094 0.000 2.081 115 R HA -0.033 4.302 4.340 -0.009 0.000 0.235 115 R C 1.949 178.294 176.300 0.075 0.000 1.131 115 R CA 1.150 57.298 56.100 0.079 0.000 0.960 115 R CB -0.992 29.356 30.300 0.079 0.000 0.856 115 R HN 0.250 nan 8.270 nan 0.000 0.436 116 L N 0.140 121.418 121.223 0.091 0.000 2.127 116 L HA -0.148 4.186 4.340 -0.009 0.000 0.211 116 L C 2.786 179.684 176.870 0.047 0.000 1.089 116 L CA 1.752 56.644 54.840 0.087 0.000 0.757 116 L CB -0.351 41.789 42.059 0.135 0.000 0.899 116 L HN 0.301 nan 8.230 nan 0.000 0.434 117 R N 0.214 120.744 120.500 0.049 0.000 2.093 117 R HA -0.058 4.276 4.340 -0.009 0.000 0.224 117 R C 0.970 177.282 176.300 0.021 0.000 1.101 117 R CA 0.970 57.085 56.100 0.025 0.000 0.979 117 R CB 0.132 30.471 30.300 0.065 0.000 0.877 117 R HN 0.413 nan 8.270 nan 0.000 0.441 118 N N 0.651 119.376 118.700 0.042 0.000 2.389 118 N HA -0.039 4.696 4.740 -0.009 0.000 0.237 118 N C -0.023 175.506 175.510 0.031 0.000 1.148 118 N CA 0.401 53.476 53.050 0.041 0.000 0.854 118 N CB 1.071 39.588 38.487 0.050 0.000 1.115 118 N HN 0.452 nan 8.380 nan 0.000 0.492 119 E N -0.140 120.072 120.200 0.019 0.000 2.566 119 E HA 0.143 4.487 4.350 -0.009 0.000 0.193 119 E C -0.076 176.529 176.600 0.008 0.000 0.945 119 E CA 0.105 56.517 56.400 0.020 0.000 1.449 119 E CB 0.536 30.255 29.700 0.032 0.000 1.654 119 E HN 0.190 nan 8.360 nan 0.000 0.844 120 G N 1.708 110.499 108.800 -0.016 0.000 2.705 120 G HA2 -0.148 3.807 3.960 -0.009 0.000 0.686 120 G HA3 -0.148 3.807 3.960 -0.009 0.000 0.686 120 G C -0.689 174.214 174.900 0.005 0.000 1.285 120 G CA -0.258 44.823 45.100 -0.032 0.000 0.800 120 G HN 0.092 nan 8.290 nan 0.000 0.611 121 I N 1.019 121.593 120.570 0.007 0.000 2.440 121 I HA 0.523 4.688 4.170 -0.009 0.000 0.294 121 I C 0.922 177.082 176.117 0.071 0.000 0.995 121 I CA -0.075 61.253 61.300 0.047 0.000 1.306 121 I CB 1.507 39.536 38.000 0.049 0.000 1.407 121 I HN 0.524 nan 8.210 nan 0.000 0.501 122 T N 7.137 121.736 114.554 0.075 0.000 2.786 122 T HA 0.561 4.905 4.350 -0.009 0.000 0.283 122 T C -0.042 174.709 174.700 0.085 0.000 0.992 122 T CA -0.437 61.709 62.100 0.078 0.000 0.954 122 T CB 1.075 69.976 68.868 0.055 0.000 0.934 122 T HN 0.238 nan 8.240 nan 0.000 0.440 123 L N 2.646 123.930 121.223 0.101 0.000 2.322 123 L HA 0.829 5.163 4.340 -0.009 0.000 0.279 123 L C 0.190 177.103 176.870 0.071 0.000 1.036 123 L CA -0.978 53.919 54.840 0.095 0.000 0.807 123 L CB 1.397 43.527 42.059 0.117 0.000 1.226 123 L HN 0.649 nan 8.230 nan 0.000 0.433 124 A N 2.919 125.775 122.820 0.061 0.000 2.355 124 A HA 0.601 4.915 4.320 -0.009 0.000 0.317 124 A C -0.926 176.682 177.584 0.040 0.000 1.094 124 A CA -0.602 51.462 52.037 0.045 0.000 0.764 124 A CB 1.534 20.560 19.000 0.045 0.000 1.230 124 A HN 0.591 nan 8.150 nan 0.000 0.448 125 L N 2.382 123.620 121.223 0.024 0.000 2.453 125 L HA 0.424 4.759 4.340 -0.009 0.000 0.272 125 L C 0.596 177.471 176.870 0.009 0.000 1.182 125 L CA 0.738 55.585 54.840 0.012 0.000 0.858 125 L CB 0.985 43.041 42.059 -0.005 0.000 1.120 125 L HN 0.630 nan 8.230 nan 0.000 0.474 126 S N 5.894 121.595 115.700 0.002 0.000 2.499 126 S HA 0.527 4.992 4.470 -0.009 0.000 0.279 126 S C -1.430 173.132 174.600 -0.063 0.000 1.219 126 S CA -1.136 57.054 58.200 -0.017 0.000 1.062 126 S CB 0.910 64.106 63.200 -0.006 0.000 0.978 126 S HN 0.727 nan 8.310 nan 0.000 0.489 127 P HA 0.053 nan 4.420 nan 0.000 0.231 127 P C -0.044 177.143 177.300 -0.188 0.000 1.168 127 P CA 0.319 63.327 63.100 -0.153 0.000 0.779 127 P CB 0.005 31.594 31.700 -0.184 0.000 0.844 128 V N 2.583 122.359 119.914 -0.229 0.000 2.408 128 V HA 0.159 4.274 4.120 -0.009 0.000 0.267 128 V C 0.893 176.943 176.094 -0.073 0.000 1.047 128 V CA -0.231 61.972 62.300 -0.162 0.000 0.937 128 V CB 0.256 31.987 31.823 -0.153 0.000 0.999 128 V HN 0.040 nan 8.190 nan 0.000 0.472 129 R N 4.636 125.104 120.500 -0.053 0.000 2.407 129 R HA 0.571 4.905 4.340 -0.009 0.000 0.303 129 R C -0.736 175.563 176.300 -0.001 0.000 0.981 129 R CA -0.807 55.277 56.100 -0.027 0.000 0.905 129 R CB 1.528 31.804 30.300 -0.040 0.000 1.099 129 R HN 0.581 nan 8.270 nan 0.000 0.459 130 L N 2.094 123.330 121.223 0.021 0.000 2.455 130 L HA 0.150 4.485 4.340 -0.009 0.000 0.272 130 L C 1.261 178.157 176.870 0.043 0.000 1.174 130 L CA -0.125 54.741 54.840 0.043 0.000 0.869 130 L CB 0.359 42.456 42.059 0.063 0.000 1.130 130 L HN 0.738 nan 8.230 nan 0.000 0.474 131 G N 3.170 111.998 108.800 0.047 0.000 2.527 131 G HA2 0.338 4.292 3.960 -0.009 0.000 0.248 131 G HA3 0.338 4.292 3.960 -0.009 0.000 0.248 131 G C -0.239 174.697 174.900 0.060 0.000 1.231 131 G CA -0.589 44.537 45.100 0.043 0.000 0.838 131 G HN 0.620 nan 8.290 nan 0.000 0.570 132 R N 0.900 121.436 120.500 0.059 0.000 2.346 132 R HA 0.414 4.749 4.340 -0.009 0.000 0.311 132 R C -0.566 175.774 176.300 0.067 0.000 0.983 132 R CA -0.682 55.461 56.100 0.073 0.000 0.880 132 R CB 1.221 31.572 30.300 0.085 0.000 1.100 132 R HN 0.489 nan 8.270 nan 0.000 0.453 133 N N 3.396 122.140 118.700 0.073 0.000 2.932 133 N HA 0.081 4.815 4.740 -0.009 0.000 0.242 133 N C -2.347 173.208 175.510 0.074 0.000 1.351 133 N CA -1.487 51.612 53.050 0.081 0.000 0.785 133 N CB 1.415 39.947 38.487 0.076 0.000 1.501 133 N HN 0.261 nan 8.380 nan 0.000 0.584 134 P HA -0.161 nan 4.420 nan 0.000 0.220 134 P C 0.877 178.118 177.300 -0.098 0.000 1.144 134 P CA 1.174 64.248 63.100 -0.044 0.000 0.800 134 P CB 0.216 31.857 31.700 -0.098 0.000 0.772 135 H N -0.884 118.192 119.070 0.009 0.000 2.495 135 H HA 0.135 4.685 4.556 -0.010 0.000 0.287 135 H C 1.887 177.219 175.328 0.006 0.000 1.033 135 H CA 0.938 56.987 56.048 0.001 0.000 1.307 135 H CB 0.131 29.883 29.762 -0.017 0.000 1.401 135 H HN 0.240 nan 8.280 nan 0.000 0.555 136 L N -0.369 120.921 121.223 0.112 0.000 2.781 136 L HA 0.307 4.641 4.340 -0.009 0.000 0.245 136 L C 1.000 177.977 176.870 0.178 0.000 1.118 136 L CA -0.241 54.661 54.840 0.104 0.000 0.918 136 L CB 0.485 42.530 42.059 -0.023 0.000 1.246 136 L HN -0.033 nan 8.230 nan 0.000 0.526 137 A N 0.417 123.305 122.820 0.114 0.000 2.546 137 A HA 0.397 4.711 4.320 -0.009 0.000 0.243 137 A C 1.403 179.027 177.584 0.066 0.000 1.063 137 A CA 1.002 53.094 52.037 0.092 0.000 0.757 137 A CB -0.203 18.828 19.000 0.052 0.000 0.991 137 A HN 0.577 nan 8.150 nan 0.000 0.503 138 G N 1.727 110.557 108.800 0.051 0.000 2.358 138 G HA2 -0.237 3.718 3.960 -0.009 0.000 0.224 138 G HA3 -0.237 3.718 3.960 -0.009 0.000 0.224 138 G C 0.334 175.238 174.900 0.008 0.000 1.073 138 G CA 0.124 45.234 45.100 0.016 0.000 0.635 138 G HN 0.940 nan 8.290 nan 0.000 0.509 139 I N 1.679 122.285 120.570 0.061 0.000 2.648 139 I HA 0.191 4.356 4.170 -0.009 0.000 0.284 139 I C 1.097 177.184 176.117 -0.049 0.000 1.153 139 I CA 0.239 61.579 61.300 0.066 0.000 1.426 139 I CB 1.068 39.184 38.000 0.195 0.000 1.381 139 I HN 0.085 nan 8.210 nan 0.000 0.571 140 K N 6.468 126.795 120.400 -0.123 0.000 2.751 140 K HA 0.096 4.410 4.320 -0.009 0.000 0.252 140 K C -0.121 176.375 176.600 -0.175 0.000 1.277 140 K CA -0.398 55.695 56.287 -0.323 0.000 1.226 140 K CB -0.321 31.878 32.500 -0.503 0.000 1.658 140 K HN 0.598 nan 8.250 nan 0.000 0.303 141 H N -1.302 117.834 119.070 0.110 0.000 2.597 141 H HA 0.076 4.627 4.556 -0.010 0.000 0.370 141 H C 0.863 176.420 175.328 0.383 0.000 1.281 141 H CA -0.683 55.500 56.048 0.225 0.000 1.422 141 H CB 0.561 30.419 29.762 0.159 0.000 1.524 141 H HN 0.152 nan 8.280 nan 0.000 0.607 142 L N -0.165 121.372 121.223 0.523 0.000 2.610 142 L HA 0.046 4.381 4.340 -0.009 0.000 0.232 142 L C 0.285 177.344 176.870 0.315 0.000 1.149 142 L CA 0.403 55.456 54.840 0.355 0.000 0.872 142 L CB -0.534 41.650 42.059 0.210 0.000 0.992 142 L HN 0.648 nan 8.230 nan 0.000 0.447 143 N N 1.667 120.678 118.700 0.518 0.000 2.739 143 N HA 0.086 4.820 4.740 -0.009 0.000 0.266 143 N C 0.231 175.930 175.510 0.316 0.000 1.168 143 N CA -0.201 53.060 53.050 0.352 0.000 1.055 143 N CB 0.392 39.038 38.487 0.264 0.000 1.393 143 N HN 0.173 nan 8.380 nan 0.000 0.514 144 R N 1.838 122.455 120.500 0.195 0.000 2.633 144 R HA 0.150 4.484 4.340 -0.009 0.000 0.348 144 R C 1.278 177.644 176.300 0.110 0.000 1.100 144 R CA -0.226 55.963 56.100 0.149 0.000 1.068 144 R CB 0.076 30.462 30.300 0.143 0.000 1.351 144 R HN 0.515 nan 8.270 nan 0.000 0.575 145 L N 0.612 121.900 121.223 0.108 0.000 2.131 145 L HA -0.158 4.176 4.340 -0.009 0.000 0.210 145 L C 1.990 178.911 176.870 0.084 0.000 1.092 145 L CA 1.579 56.470 54.840 0.085 0.000 0.759 145 L CB -0.010 42.097 42.059 0.080 0.000 0.903 145 L HN 0.282 nan 8.230 nan 0.000 0.435 146 E N -0.536 119.720 120.200 0.093 0.000 2.051 146 E HA -0.287 4.058 4.350 -0.009 0.000 0.192 146 E C 2.164 178.813 176.600 0.081 0.000 0.991 146 E CA 1.231 57.680 56.400 0.081 0.000 0.799 146 E CB -0.038 29.713 29.700 0.084 0.000 0.748 146 E HN 0.451 nan 8.360 nan 0.000 0.449 147 Q N 0.214 120.067 119.800 0.089 0.000 2.170 147 Q HA -0.103 4.232 4.340 -0.009 0.000 0.203 147 Q C 2.212 178.262 176.000 0.083 0.000 0.976 147 Q CA 0.855 56.712 55.803 0.088 0.000 0.858 147 Q CB -0.184 28.615 28.738 0.101 0.000 0.907 147 Q HN 0.121 nan 8.270 nan 0.000 0.433 148 V N 0.172 120.132 119.914 0.076 0.000 2.427 148 V HA -0.205 3.910 4.120 -0.009 0.000 0.248 148 V C 2.010 178.153 176.094 0.082 0.000 1.051 148 V CA 1.354 63.693 62.300 0.065 0.000 1.048 148 V CB -0.482 31.371 31.823 0.050 0.000 0.666 148 V HN 0.340 nan 8.190 nan 0.000 0.456 149 L N -0.750 120.534 121.223 0.101 0.000 2.056 149 L HA -0.124 4.210 4.340 -0.009 0.000 0.207 149 L C 2.379 179.380 176.870 0.218 0.000 1.078 149 L CA 1.570 56.505 54.840 0.159 0.000 0.749 149 L CB -0.495 41.645 42.059 0.134 0.000 0.901 149 L HN 0.268 nan 8.230 nan 0.000 0.433 150 I N -0.224 120.422 120.570 0.128 0.000 2.179 150 I HA -0.303 3.862 4.170 -0.009 0.000 0.242 150 I C 2.818 179.015 176.117 0.134 0.000 1.088 150 I CA 1.079 62.444 61.300 0.109 0.000 1.357 150 I CB -0.257 37.786 38.000 0.072 0.000 1.051 150 I HN 0.198 nan 8.210 nan 0.000 0.409 151 R N 1.174 121.737 120.500 0.104 0.000 2.081 151 R HA -0.134 4.200 4.340 -0.009 0.000 0.235 151 R C 2.329 178.668 176.300 0.066 0.000 1.131 151 R CA 2.040 58.187 56.100 0.079 0.000 0.960 151 R CB -0.524 29.810 30.300 0.057 0.000 0.856 151 R HN 0.259 nan 8.270 nan 0.000 0.436 152 S N -0.173 115.565 115.700 0.064 0.000 2.368 152 S HA -0.143 4.322 4.470 -0.009 0.000 0.225 152 S C 1.745 176.314 174.600 -0.053 0.000 1.030 152 S CA 1.258 59.452 58.200 -0.009 0.000 0.999 152 S CB -0.506 62.668 63.200 -0.043 0.000 0.844 152 S HN 0.483 nan 8.310 nan 0.000 0.459 153 H N 0.465 119.543 119.070 0.013 0.000 2.389 153 H HA 0.037 4.588 4.556 -0.008 0.000 0.299 153 H C 2.265 177.601 175.328 0.013 0.000 1.081 153 H CA 1.313 57.368 56.048 0.012 0.000 1.345 153 H CB -0.405 29.366 29.762 0.014 0.000 1.393 153 H HN 0.241 nan 8.280 nan 0.000 0.520 154 L N 1.820 123.123 121.223 0.132 0.000 2.079 154 L HA -0.150 4.184 4.340 -0.009 0.000 0.210 154 L C 1.804 178.702 176.870 0.047 0.000 1.081 154 L CA 1.634 56.523 54.840 0.083 0.000 0.752 154 L CB -0.403 41.702 42.059 0.078 0.000 0.896 154 L HN 0.118 nan 8.230 nan 0.000 0.433 155 E N -1.003 119.212 120.200 0.025 0.000 2.418 155 E HA -0.148 4.196 4.350 -0.009 0.000 0.197 155 E C 1.587 178.184 176.600 -0.005 0.000 1.026 155 E CA 0.455 56.856 56.400 0.002 0.000 0.862 155 E CB -0.019 29.672 29.700 -0.016 0.000 0.799 155 E HN 0.605 nan 8.360 nan 0.000 0.518 156 Q N 0.256 120.054 119.800 -0.004 0.000 2.444 156 Q HA 0.007 4.341 4.340 -0.009 0.000 0.206 156 Q C 0.940 176.946 176.000 0.010 0.000 0.948 156 Q CA 0.654 56.452 55.803 -0.009 0.000 0.946 156 Q CB 0.385 29.110 28.738 -0.022 0.000 1.027 156 Q HN 0.274 nan 8.270 nan 0.000 0.513 157 T N -3.681 110.885 114.554 0.020 0.000 2.858 157 T HA 0.290 4.635 4.350 -0.009 0.000 0.285 157 T C 0.341 175.053 174.700 0.020 0.000 1.052 157 T CA -0.796 61.318 62.100 0.023 0.000 1.009 157 T CB 1.280 70.168 68.868 0.033 0.000 1.241 157 T HN 0.021 nan 8.240 nan 0.000 0.542 158 N N -0.475 118.237 118.700 0.021 0.000 2.268 158 N HA 0.296 5.030 4.740 -0.009 0.000 0.204 158 N C 0.399 175.928 175.510 0.031 0.000 1.124 158 N CA -0.481 52.581 53.050 0.021 0.000 0.838 158 N CB 0.078 38.575 38.487 0.016 0.000 0.994 158 N HN 0.789 nan 8.380 nan 0.000 0.489 159 A N 0.235 123.077 122.820 0.038 0.000 2.302 159 A HA 0.207 4.521 4.320 -0.009 0.000 0.285 159 A C 0.478 178.098 177.584 0.060 0.000 1.105 159 A CA -0.427 51.640 52.037 0.050 0.000 0.816 159 A CB 0.536 19.568 19.000 0.053 0.000 1.067 159 A HN 0.285 nan 8.150 nan 0.000 0.489 160 D N -0.109 120.335 120.400 0.074 0.000 2.271 160 D HA 0.065 4.699 4.640 -0.009 0.000 0.206 160 D C 0.241 176.605 176.300 0.106 0.000 0.967 160 D CA 1.021 55.077 54.000 0.094 0.000 0.867 160 D CB 0.517 41.381 40.800 0.106 0.000 0.960 160 D HN 0.559 nan 8.370 nan 0.000 0.509 161 E N -0.527 119.732 120.200 0.099 0.000 2.446 161 E HA 0.641 4.985 4.350 -0.009 0.000 0.276 161 E C -1.281 175.373 176.600 0.089 0.000 0.969 161 E CA -0.816 55.645 56.400 0.103 0.000 0.800 161 E CB 2.907 32.676 29.700 0.116 0.000 1.341 161 E HN -0.059 nan 8.360 nan 0.000 0.460 162 A N 1.193 124.064 122.820 0.086 0.000 2.311 162 A HA 0.689 5.003 4.320 -0.009 0.000 0.334 162 A C -0.926 176.701 177.584 0.071 0.000 1.139 162 A CA -0.582 51.499 52.037 0.073 0.000 0.830 162 A CB 0.732 19.773 19.000 0.069 0.000 1.234 162 A HN 0.465 nan 8.150 nan 0.000 0.483 163 L N 2.410 123.668 121.223 0.058 0.000 2.280 163 L HA 0.577 4.911 4.340 -0.009 0.000 0.287 163 L C -1.246 175.648 176.870 0.040 0.000 1.023 163 L CA -0.554 54.317 54.840 0.052 0.000 0.819 163 L CB 1.206 43.287 42.059 0.037 0.000 1.212 163 L HN 0.443 nan 8.230 nan 0.000 0.420 164 V N 6.256 126.200 119.914 0.050 0.000 2.398 164 V HA 0.408 4.523 4.120 -0.009 0.000 0.286 164 V C 0.278 176.400 176.094 0.047 0.000 1.026 164 V CA -0.526 61.799 62.300 0.041 0.000 0.868 164 V CB 1.492 33.344 31.823 0.050 0.000 0.982 164 V HN 0.629 nan 8.190 nan 0.000 0.443 165 L N 3.755 124.994 121.223 0.027 0.000 2.358 165 L HA 0.626 4.960 4.340 -0.009 0.000 0.268 165 L C 0.107 176.997 176.870 0.034 0.000 1.032 165 L CA -0.818 54.041 54.840 0.032 0.000 0.805 165 L CB 1.561 43.611 42.059 -0.016 0.000 1.253 165 L HN 0.760 nan 8.230 nan 0.000 0.452 166 D N -1.335 119.097 120.400 0.054 0.000 2.529 166 D HA 0.099 4.733 4.640 -0.009 0.000 0.273 166 D C 0.913 177.202 176.300 -0.018 0.000 1.197 166 D CA -0.295 53.735 54.000 0.050 0.000 1.070 166 D CB 0.668 41.541 40.800 0.121 0.000 1.134 166 D HN 0.480 nan 8.370 nan 0.000 0.590 167 S N -1.442 114.252 115.700 -0.011 0.000 2.500 167 S HA -0.133 4.331 4.470 -0.009 0.000 0.239 167 S C 1.013 175.547 174.600 -0.110 0.000 0.989 167 S CA 0.562 58.734 58.200 -0.046 0.000 0.951 167 S CB -0.388 62.802 63.200 -0.017 0.000 0.759 167 S HN 0.492 nan 8.310 nan 0.000 0.523 168 E N 0.510 120.608 120.200 -0.170 0.000 2.474 168 E HA 0.233 4.578 4.350 -0.009 0.000 0.195 168 E C 1.355 177.547 176.600 -0.680 0.000 1.039 168 E CA 0.547 56.728 56.400 -0.365 0.000 0.881 168 E CB 0.415 29.926 29.700 -0.315 0.000 0.970 168 E HN 0.699 nan 8.360 nan 0.000 0.486 169 G N 1.135 109.647 108.800 -0.480 0.000 2.176 169 G HA2 -0.222 3.732 3.960 -0.009 0.000 0.232 169 G HA3 -0.222 3.732 3.960 -0.009 0.000 0.232 169 G C -0.200 174.493 174.900 -0.345 0.000 0.986 169 G CA -0.142 44.693 45.100 -0.441 0.000 0.643 169 G HN 0.176 nan 8.290 nan 0.000 0.522 170 W N 0.769 122.070 121.300 0.003 0.000 2.266 170 W HA 0.529 5.183 4.660 -0.010 0.000 0.317 170 W C 0.865 177.396 176.519 0.019 0.000 1.310 170 W CA -1.243 56.111 57.345 0.015 0.000 1.207 170 W CB 0.900 30.377 29.460 0.028 0.000 1.199 170 W HN 0.070 nan 8.180 nan 0.000 0.544 171 V N 4.175 124.263 119.914 0.290 0.000 2.540 171 V HA -0.074 4.040 4.120 -0.009 0.000 0.297 171 V C 0.569 176.792 176.094 0.216 0.000 1.024 171 V CA 1.057 63.460 62.300 0.172 0.000 1.105 171 V CB 0.716 32.585 31.823 0.076 0.000 0.938 171 V HN 0.842 nan 8.190 nan 0.000 0.482 172 T N 3.567 118.214 114.554 0.155 0.000 3.138 172 T HA 0.211 4.555 4.350 -0.009 0.000 0.245 172 T C 0.439 175.195 174.700 0.092 0.000 0.982 172 T CA 0.517 62.693 62.100 0.125 0.000 1.134 172 T CB 0.452 69.385 68.868 0.108 0.000 1.032 172 T HN 0.925 nan 8.240 nan 0.000 0.442 173 E N -1.114 119.139 120.200 0.088 0.000 1.659 173 E HA 0.417 4.762 4.350 -0.009 0.000 0.189 173 E C -1.311 175.338 176.600 0.082 0.000 1.829 173 E CA -0.850 55.595 56.400 0.075 0.000 1.111 173 E CB 0.319 30.050 29.700 0.052 0.000 1.579 173 E HN 0.184 nan 8.360 nan 0.000 0.656 174 C N -0.701 118.648 119.300 0.081 0.000 2.857 174 C HA 0.489 4.943 4.460 -0.009 0.000 0.397 174 C C 1.902 176.943 174.990 0.086 0.000 1.558 174 C CA -0.173 58.898 59.018 0.087 0.000 1.694 174 C CB 1.081 28.881 27.740 0.100 0.000 2.120 174 C HN 0.964 nan 8.230 nan 0.000 0.475 175 C N 0.751 120.107 119.300 0.093 0.000 2.453 175 C HA 0.203 4.658 4.460 -0.009 0.000 0.277 175 C C 1.663 176.716 174.990 0.106 0.000 1.262 175 C CA 1.765 60.840 59.018 0.094 0.000 1.718 175 C CB -1.176 26.622 27.740 0.096 0.000 2.031 175 C HN 0.896 nan 8.230 nan 0.000 0.480 176 A N -0.983 121.910 122.820 0.122 0.000 2.663 176 A HA 0.793 5.107 4.320 -0.009 0.000 0.273 176 A C -0.040 177.626 177.584 0.136 0.000 0.932 176 A CA 0.661 52.781 52.037 0.138 0.000 1.055 176 A CB -0.281 18.820 19.000 0.167 0.000 1.206 176 A HN 0.999 nan 8.150 nan 0.000 0.485 177 A N -0.194 122.693 122.820 0.112 0.000 2.601 177 A HA 0.709 5.023 4.320 -0.009 0.000 0.291 177 A C -0.999 176.639 177.584 0.089 0.000 1.075 177 A CA -0.735 51.366 52.037 0.106 0.000 0.671 177 A CB 0.674 19.743 19.000 0.116 0.000 1.277 177 A HN 0.335 nan 8.150 nan 0.000 0.417 178 N N -0.911 117.843 118.700 0.090 0.000 2.482 178 N HA 0.678 5.412 4.740 -0.009 0.000 0.279 178 N C -0.856 174.705 175.510 0.086 0.000 1.182 178 N CA -0.481 52.600 53.050 0.053 0.000 0.969 178 N CB 1.723 40.222 38.487 0.020 0.000 1.201 178 N HN 0.647 nan 8.380 nan 0.000 0.523 179 L N 0.879 122.106 121.223 0.005 0.000 2.381 179 L HA 0.689 5.023 4.340 -0.009 0.000 0.268 179 L C -1.877 174.940 176.870 -0.089 0.000 0.997 179 L CA -0.379 54.517 54.840 0.093 0.000 0.818 179 L CB 0.939 43.105 42.059 0.177 0.000 1.310 179 L HN 0.438 nan 8.230 nan 0.000 0.416 180 F N 2.763 122.757 119.950 0.074 0.000 2.576 180 F HA 0.728 5.250 4.527 -0.010 0.000 0.313 180 F C -1.080 174.772 175.800 0.087 0.000 1.078 180 F CA -0.127 57.838 58.000 -0.058 0.000 0.921 180 F CB 1.785 40.724 39.000 -0.103 0.000 1.232 180 F HN 0.660 nan 8.300 nan 0.000 0.459 181 W N 1.853 123.254 121.300 0.168 0.000 3.033 181 W HA 0.809 5.463 4.660 -0.010 0.000 0.336 181 W C -1.723 174.879 176.519 0.139 0.000 1.173 181 W CA -1.360 56.010 57.345 0.041 0.000 1.185 181 W CB 1.173 30.600 29.460 -0.055 0.000 1.425 181 W HN 0.586 nan 8.180 nan 0.000 0.536 182 R N 2.495 123.156 120.500 0.268 0.000 2.670 182 R HA 0.559 4.894 4.340 -0.009 0.000 0.289 182 R C -1.321 175.160 176.300 0.303 0.000 0.965 182 R CA -0.998 55.231 56.100 0.214 0.000 0.899 182 R CB 1.859 32.206 30.300 0.080 0.000 1.173 182 R HN 0.737 nan 8.270 nan 0.000 0.456 183 K N 2.853 123.450 120.400 0.328 0.000 2.621 183 K HA 0.283 4.598 4.320 -0.009 0.000 0.233 183 K C -0.031 176.698 176.600 0.214 0.000 0.972 183 K CA 0.361 56.831 56.287 0.304 0.000 0.988 183 K CB 1.266 34.019 32.500 0.421 0.000 1.187 183 K HN 0.907 nan 8.250 nan 0.000 0.471 184 G N 3.334 112.235 108.800 0.169 0.000 2.601 184 G HA2 -0.417 3.537 3.960 -0.009 0.000 0.306 184 G HA3 -0.417 3.537 3.960 -0.009 0.000 0.306 184 G C 0.550 175.533 174.900 0.139 0.000 1.172 184 G CA 0.685 45.861 45.100 0.128 0.000 0.966 184 G HN 0.615 nan 8.290 nan 0.000 0.542 185 N N 0.279 119.037 118.700 0.097 0.000 2.236 185 N HA 0.307 5.041 4.740 -0.009 0.000 0.196 185 N C 0.455 176.031 175.510 0.110 0.000 1.114 185 N CA 0.971 54.080 53.050 0.098 0.000 0.859 185 N CB 0.403 38.877 38.487 -0.022 0.000 0.982 185 N HN 0.712 nan 8.380 nan 0.000 0.493 186 V N 0.989 120.924 119.914 0.035 0.000 2.383 186 V HA 0.418 4.533 4.120 -0.009 0.000 0.275 186 V C 0.145 176.092 176.094 -0.245 0.000 1.036 186 V CA -0.976 61.226 62.300 -0.163 0.000 0.889 186 V CB 1.326 32.994 31.823 -0.259 0.000 0.985 186 V HN -0.209 nan 8.190 nan 0.000 0.459 187 V N 5.533 125.242 119.914 -0.341 0.000 2.398 187 V HA 0.496 4.611 4.120 -0.009 0.000 0.286 187 V C -0.762 175.044 176.094 -0.479 0.000 1.026 187 V CA -0.517 61.602 62.300 -0.302 0.000 0.868 187 V CB 1.206 32.869 31.823 -0.267 0.000 0.982 187 V HN 0.767 nan 8.190 nan 0.000 0.443 188 Y N 1.955 121.969 120.300 -0.478 0.000 2.446 188 Y HA 0.706 5.251 4.550 -0.010 0.000 0.338 188 Y C 0.459 175.755 175.900 -1.006 0.000 1.055 188 Y CA -0.598 57.017 58.100 -0.809 0.000 1.101 188 Y CB 2.334 39.998 38.460 -1.327 0.000 1.221 188 Y HN 0.541 nan 8.280 nan 0.000 0.460 189 T N 3.881 118.038 114.554 -0.662 0.000 2.993 189 T HA 0.455 4.800 4.350 -0.009 0.000 0.312 189 T C -3.016 171.414 174.700 -0.450 0.000 1.115 189 T CA -2.172 59.469 62.100 -0.764 0.000 1.027 189 T CB 1.397 69.598 68.868 -1.111 0.000 1.116 189 T HN 0.201 nan 8.240 nan 0.000 0.464 190 P HA 0.264 nan 4.420 nan 0.000 0.268 190 P C -0.597 176.637 177.300 -0.110 0.000 1.205 190 P CA -0.251 62.806 63.100 -0.072 0.000 0.771 190 P CB 0.393 32.135 31.700 0.070 0.000 0.858 191 R N 2.257 122.706 120.500 -0.086 0.000 2.491 191 R HA 0.197 4.532 4.340 -0.009 0.000 0.283 191 R C 0.461 176.729 176.300 -0.053 0.000 1.072 191 R CA -0.111 55.938 56.100 -0.086 0.000 1.048 191 R CB 0.087 30.328 30.300 -0.097 0.000 0.983 191 R HN 0.510 nan 8.270 nan 0.000 0.450 192 L N 3.443 124.637 121.223 -0.048 0.000 3.062 192 L HA 0.096 4.431 4.340 -0.009 0.000 0.255 192 L C 0.600 177.463 176.870 -0.012 0.000 1.274 192 L CA -0.131 54.696 54.840 -0.021 0.000 1.047 192 L CB 0.077 42.120 42.059 -0.027 0.000 1.402 192 L HN 0.727 nan 8.230 nan 0.000 0.550 193 D N -1.025 119.363 120.400 -0.020 0.000 2.355 193 D HA -0.121 4.514 4.640 -0.009 0.000 0.218 193 D C 1.399 177.698 176.300 -0.002 0.000 1.004 193 D CA 0.519 54.507 54.000 -0.020 0.000 0.880 193 D CB 0.476 41.254 40.800 -0.036 0.000 0.911 193 D HN 0.266 nan 8.370 nan 0.000 0.528 194 Q N -0.243 119.570 119.800 0.022 0.000 2.322 194 Q HA 0.476 4.810 4.340 -0.009 0.000 0.250 194 Q C 0.479 176.522 176.000 0.070 0.000 0.853 194 Q CA 0.429 56.261 55.803 0.049 0.000 0.951 194 Q CB 2.011 30.794 28.738 0.075 0.000 1.114 194 Q HN 0.367 nan 8.270 nan 0.000 0.523 195 A N -1.015 121.847 122.820 0.069 0.000 2.511 195 A HA 0.668 4.982 4.320 -0.009 0.000 0.293 195 A C -0.464 177.158 177.584 0.064 0.000 1.098 195 A CA -0.021 52.065 52.037 0.081 0.000 0.643 195 A CB 0.451 19.506 19.000 0.092 0.000 1.302 195 A HN 0.306 nan 8.150 nan 0.000 0.446 196 G N -2.159 106.679 108.800 0.063 0.000 2.829 196 G HA2 0.322 4.276 3.960 -0.009 0.000 0.628 196 G HA3 0.322 4.276 3.960 -0.009 0.000 0.628 196 G C -0.630 174.278 174.900 0.014 0.000 1.412 196 G CA -0.274 44.849 45.100 0.039 0.000 0.864 196 G HN 1.856 nan 8.290 nan 0.000 0.544 197 V N 1.186 121.095 119.914 -0.008 0.000 2.417 197 V HA 0.446 4.560 4.120 -0.009 0.000 0.291 197 V C 0.421 176.494 176.094 -0.034 0.000 1.024 197 V CA -0.825 61.451 62.300 -0.040 0.000 0.861 197 V CB 1.716 33.497 31.823 -0.070 0.000 0.985 197 V HN 0.816 nan 8.190 nan 0.000 0.436 198 N N 4.257 122.935 118.700 -0.037 0.000 2.549 198 N HA 0.168 4.902 4.740 -0.009 0.000 0.267 198 N C 0.426 175.914 175.510 -0.036 0.000 1.182 198 N CA 0.156 53.186 53.050 -0.034 0.000 1.019 198 N CB 0.860 39.328 38.487 -0.032 0.000 1.380 198 N HN 0.844 nan 8.380 nan 0.000 0.505 199 G N 2.446 111.234 108.800 -0.020 0.000 2.594 199 G HA2 0.108 4.063 3.960 -0.009 0.000 0.243 199 G HA3 0.108 4.063 3.960 -0.009 0.000 0.243 199 G C 1.398 176.290 174.900 -0.014 0.000 1.229 199 G CA -0.551 44.540 45.100 -0.014 0.000 0.843 199 G HN 0.497 nan 8.290 nan 0.000 0.578 200 I N 0.957 121.494 120.570 -0.054 0.000 2.315 200 I HA -0.118 4.046 4.170 -0.009 0.000 0.248 200 I C 2.567 178.688 176.117 0.007 0.000 1.117 200 I CA 1.275 62.512 61.300 -0.105 0.000 1.404 200 I CB -0.612 37.188 38.000 -0.333 0.000 1.071 200 I HN 0.464 nan 8.210 nan 0.000 0.419 201 M N 0.491 120.120 119.600 0.048 0.000 2.254 201 M HA -0.125 4.350 4.480 -0.009 0.000 0.265 201 M C 2.302 178.722 176.300 0.201 0.000 1.066 201 M CA 1.479 56.850 55.300 0.119 0.000 1.123 201 M CB -0.687 31.966 32.600 0.089 0.000 1.388 201 M HN 0.077 nan 8.290 nan 0.000 0.425 202 R N -0.439 120.175 120.500 0.190 0.000 2.073 202 R HA -0.171 4.164 4.340 -0.009 0.000 0.234 202 R C 1.990 178.426 176.300 0.226 0.000 1.134 202 R CA 1.941 58.211 56.100 0.283 0.000 0.952 202 R CB -0.325 30.055 30.300 0.135 0.000 0.850 202 R HN 0.528 nan 8.270 nan 0.000 0.433 203 Q N -0.471 119.404 119.800 0.124 0.000 2.084 203 Q HA -0.193 4.141 4.340 -0.009 0.000 0.202 203 Q C 1.991 178.045 176.000 0.090 0.000 0.978 203 Q CA 1.694 57.546 55.803 0.081 0.000 0.844 203 Q CB -0.276 28.484 28.738 0.037 0.000 0.898 203 Q HN 0.316 nan 8.270 nan 0.000 0.426 204 F N 0.990 120.931 119.950 -0.016 0.000 2.095 204 F HA -0.263 4.259 4.527 -0.009 0.000 0.298 204 F C 2.163 177.934 175.800 -0.048 0.000 1.104 204 F CA 1.194 59.172 58.000 -0.038 0.000 1.232 204 F CB -0.450 38.520 39.000 -0.050 0.000 0.987 204 F HN 0.069 nan 8.300 nan 0.000 0.475 205 C N 0.409 119.710 119.300 0.001 0.000 2.422 205 C HA -0.131 4.323 4.460 -0.009 0.000 0.279 205 C C 2.886 177.758 174.990 -0.197 0.000 1.305 205 C CA 0.850 59.749 59.018 -0.198 0.000 1.757 205 C CB -1.345 26.204 27.740 -0.320 0.000 1.962 205 C HN 0.510 nan 8.230 nan 0.000 0.499 206 I N 0.344 120.909 120.570 -0.009 0.000 2.315 206 I HA -0.176 3.988 4.170 -0.009 0.000 0.248 206 I C 2.754 178.826 176.117 -0.075 0.000 1.117 206 I CA 1.345 62.660 61.300 0.026 0.000 1.404 206 I CB -0.426 37.627 38.000 0.089 0.000 1.071 206 I HN 0.364 nan 8.210 nan 0.000 0.419 207 R N 0.373 120.788 120.500 -0.141 0.000 2.092 207 R HA -0.093 4.242 4.340 -0.009 0.000 0.231 207 R C 2.296 178.470 176.300 -0.210 0.000 1.119 207 R CA 1.107 57.103 56.100 -0.174 0.000 0.970 207 R CB -0.246 29.924 30.300 -0.218 0.000 0.864 207 R HN 0.337 nan 8.270 nan 0.000 0.440 208 L N 0.580 121.616 121.223 -0.311 0.000 2.005 208 L HA -0.187 4.148 4.340 -0.009 0.000 0.207 208 L C 2.432 179.273 176.870 -0.048 0.000 1.072 208 L CA 1.285 55.986 54.840 -0.232 0.000 0.744 208 L CB -0.444 41.420 42.059 -0.325 0.000 0.895 208 L HN 0.188 nan 8.230 nan 0.000 0.433 209 L N -0.511 120.676 121.223 -0.060 0.000 2.042 209 L HA -0.237 4.098 4.340 -0.009 0.000 0.210 209 L C 2.895 179.751 176.870 -0.022 0.000 1.076 209 L CA 1.194 56.022 54.840 -0.019 0.000 0.749 209 L CB -0.806 41.190 42.059 -0.105 0.000 0.893 209 L HN 0.279 nan 8.230 nan 0.000 0.432 210 A N 0.930 123.721 122.820 -0.048 0.000 1.859 210 A HA -0.304 4.010 4.320 -0.009 0.000 0.217 210 A C 2.146 179.705 177.584 -0.043 0.000 1.198 210 A CA 2.214 54.222 52.037 -0.048 0.000 0.629 210 A CB -0.730 18.238 19.000 -0.055 0.000 0.830 210 A HN 0.606 nan 8.150 nan 0.000 0.446 211 Q N 0.985 120.758 119.800 -0.045 0.000 2.436 211 Q HA 0.043 4.378 4.340 -0.009 0.000 0.209 211 Q C 1.106 177.089 176.000 -0.028 0.000 0.965 211 Q CA 1.044 56.824 55.803 -0.038 0.000 0.910 211 Q CB -0.881 27.831 28.738 -0.044 0.000 0.980 211 Q HN 0.643 nan 8.270 nan 0.000 0.491 212 S N 0.062 115.756 115.700 -0.011 0.000 2.641 212 S HA 0.234 4.699 4.470 -0.009 0.000 0.261 212 S C 1.080 175.627 174.600 -0.089 0.000 1.257 212 S CA -0.266 57.913 58.200 -0.034 0.000 0.983 212 S CB 0.901 64.097 63.200 -0.006 0.000 0.990 212 S HN 0.418 nan 8.310 nan 0.000 0.572 213 S N -1.267 114.320 115.700 -0.189 0.000 2.561 213 S HA 0.105 4.569 4.470 -0.009 0.000 0.225 213 S C -0.005 174.457 174.600 -0.231 0.000 0.977 213 S CA -0.224 57.845 58.200 -0.219 0.000 0.926 213 S CB -0.802 62.225 63.200 -0.288 0.000 0.769 213 S HN 0.639 nan 8.310 nan 0.000 0.533 214 Y N 2.474 122.646 120.300 -0.214 0.000 2.346 214 Y HA 0.339 4.883 4.550 -0.009 0.000 0.330 214 Y C 0.765 176.567 175.900 -0.163 0.000 1.178 214 Y CA -0.563 57.418 58.100 -0.198 0.000 1.331 214 Y CB 0.510 38.830 38.460 -0.233 0.000 1.253 214 Y HN 0.233 nan 8.280 nan 0.000 0.529 215 Q N 4.082 123.894 119.800 0.020 0.000 2.349 215 Q HA 0.321 4.655 4.340 -0.009 0.000 0.254 215 Q C -1.544 174.378 176.000 -0.131 0.000 0.980 215 Q CA -0.893 54.869 55.803 -0.069 0.000 0.924 215 Q CB 0.634 29.316 28.738 -0.094 0.000 1.209 215 Q HN 0.654 nan 8.270 nan 0.000 0.445 216 L N 5.239 126.391 121.223 -0.119 0.000 2.292 216 L HA 0.481 4.815 4.340 -0.009 0.000 0.284 216 L C -1.444 175.317 176.870 -0.181 0.000 1.065 216 L CA -0.204 54.546 54.840 -0.149 0.000 0.806 216 L CB 1.534 43.548 42.059 -0.075 0.000 1.175 216 L HN 0.398 nan 8.230 nan 0.000 0.431 217 V N 4.464 124.219 119.914 -0.265 0.000 2.638 217 V HA 0.422 4.536 4.120 -0.009 0.000 0.306 217 V C -0.545 175.446 176.094 -0.170 0.000 1.052 217 V CA -0.789 61.381 62.300 -0.217 0.000 0.885 217 V CB 1.819 33.481 31.823 -0.269 0.000 0.999 217 V HN 0.717 nan 8.190 nan 0.000 0.424 218 E N 3.119 123.247 120.200 -0.120 0.000 2.115 218 E HA 0.550 4.894 4.350 -0.009 0.000 0.282 218 E C -0.512 176.038 176.600 -0.084 0.000 0.987 218 E CA -0.266 56.060 56.400 -0.123 0.000 0.797 218 E CB 2.044 31.679 29.700 -0.108 0.000 1.086 218 E HN 0.632 nan 8.360 nan 0.000 0.397 219 V N 0.281 120.152 119.914 -0.071 0.000 3.155 219 V HA 0.449 4.563 4.120 -0.009 0.000 0.313 219 V C -0.640 175.394 176.094 -0.099 0.000 1.162 219 V CA -1.063 61.211 62.300 -0.043 0.000 1.048 219 V CB 2.027 33.898 31.823 0.080 0.000 1.092 219 V HN 0.546 nan 8.190 nan 0.000 0.447 220 Q N 0.907 120.578 119.800 -0.216 0.000 2.413 220 Q HA 0.743 5.077 4.340 -0.009 0.000 0.258 220 Q C -0.620 175.160 176.000 -0.367 0.000 1.037 220 Q CA -0.363 55.140 55.803 -0.499 0.000 0.764 220 Q CB 1.680 29.841 28.738 -0.962 0.000 1.217 220 Q HN 1.131 nan 8.270 nan 0.000 0.490 221 A N 1.727 124.575 122.820 0.046 0.000 2.401 221 A HA 0.713 5.027 4.320 -0.009 0.000 0.310 221 A C -0.047 177.795 177.584 0.431 0.000 1.075 221 A CA -0.651 51.527 52.037 0.234 0.000 0.746 221 A CB 1.371 20.555 19.000 0.307 0.000 1.277 221 A HN 0.679 nan 8.150 nan 0.000 0.425 222 S N 1.013 116.936 115.700 0.372 0.000 2.624 222 S HA 0.314 4.778 4.470 -0.009 0.000 0.263 222 S C 1.082 175.687 174.600 0.009 0.000 1.287 222 S CA -0.008 58.318 58.200 0.211 0.000 0.990 222 S CB 0.533 63.811 63.200 0.130 0.000 0.950 222 S HN 1.391 nan 8.310 nan 0.000 0.561 223 L N 0.831 122.027 121.223 -0.045 0.000 2.012 223 L HA -0.033 4.302 4.340 -0.009 0.000 0.210 223 L C 2.252 179.042 176.870 -0.134 0.000 1.073 223 L CA 2.059 56.834 54.840 -0.107 0.000 0.748 223 L CB -1.287 40.725 42.059 -0.079 0.000 0.891 223 L HN 0.792 nan 8.230 nan 0.000 0.431 224 E N -0.060 120.088 120.200 -0.086 0.000 2.085 224 E HA -0.246 4.099 4.350 -0.009 0.000 0.194 224 E C 2.121 178.659 176.600 -0.104 0.000 0.994 224 E CA 1.508 57.862 56.400 -0.077 0.000 0.801 224 E CB -0.290 29.383 29.700 -0.044 0.000 0.743 224 E HN 0.661 nan 8.360 nan 0.000 0.453 225 E N 0.199 120.335 120.200 -0.107 0.000 2.023 225 E HA -0.215 4.129 4.350 -0.009 0.000 0.196 225 E C 2.037 178.450 176.600 -0.312 0.000 1.003 225 E CA 1.727 58.049 56.400 -0.131 0.000 0.809 225 E CB -0.093 29.571 29.700 -0.059 0.000 0.755 225 E HN 0.309 nan 8.360 nan 0.000 0.449 226 S N 0.252 115.603 115.700 -0.581 0.000 2.400 226 S HA -0.155 4.309 4.470 -0.009 0.000 0.232 226 S C 1.808 176.003 174.600 -0.675 0.000 1.025 226 S CA 0.789 58.224 58.200 -1.275 0.000 0.993 226 S CB -0.249 61.986 63.200 -1.608 0.000 0.808 226 S HN 0.212 nan 8.310 nan 0.000 0.478 227 L N 1.210 122.252 121.223 -0.301 0.000 2.610 227 L HA 0.249 4.583 4.340 -0.009 0.000 0.232 227 L C 1.540 178.434 176.870 0.040 0.000 1.149 227 L CA 1.095 55.908 54.840 -0.045 0.000 0.872 227 L CB -0.798 41.234 42.059 -0.044 0.000 0.992 227 L HN 0.457 nan 8.230 nan 0.000 0.447 228 Q N -0.711 119.078 119.800 -0.018 0.000 2.206 228 Q HA 0.439 4.773 4.340 -0.009 0.000 0.265 228 Q C 0.248 176.314 176.000 0.110 0.000 0.866 228 Q CA -0.255 55.576 55.803 0.047 0.000 1.073 228 Q CB 0.742 29.487 28.738 0.011 0.000 1.165 228 Q HN 0.328 nan 8.270 nan 0.000 0.465 229 A N 0.287 123.209 122.820 0.171 0.000 2.303 229 A HA 0.243 4.558 4.320 -0.009 0.000 0.317 229 A C 0.269 178.027 177.584 0.291 0.000 1.149 229 A CA -0.573 51.595 52.037 0.219 0.000 0.822 229 A CB 0.673 19.773 19.000 0.167 0.000 1.131 229 A HN 0.150 nan 8.150 nan 0.000 0.493 230 D N 0.030 120.575 120.400 0.240 0.000 2.183 230 D HA -0.020 4.614 4.640 -0.009 0.000 0.203 230 D C 0.523 176.966 176.300 0.238 0.000 0.969 230 D CA 1.437 55.579 54.000 0.238 0.000 0.842 230 D CB 0.468 41.377 40.800 0.183 0.000 0.957 230 D HN 0.770 nan 8.370 nan 0.000 0.484 231 E N -0.638 119.624 120.200 0.102 0.000 2.390 231 E HA 0.463 4.808 4.350 -0.009 0.000 0.277 231 E C -1.639 174.813 176.600 -0.246 0.000 0.939 231 E CA -0.589 55.795 56.400 -0.027 0.000 0.769 231 E CB 2.344 32.087 29.700 0.072 0.000 1.251 231 E HN -0.183 nan 8.360 nan 0.000 0.450 232 M N 3.227 122.586 119.600 -0.401 0.000 2.457 232 M HA 0.513 4.987 4.480 -0.009 0.000 0.300 232 M C -1.934 174.326 176.300 -0.066 0.000 1.141 232 M CA -0.767 54.349 55.300 -0.307 0.000 0.901 232 M CB 2.188 34.353 32.600 -0.726 0.000 1.687 232 M HN 0.395 nan 8.290 nan 0.000 0.449 233 V N 4.899 124.854 119.914 0.068 0.000 2.925 233 V HA 0.652 4.766 4.120 -0.009 0.000 0.311 233 V C -0.864 175.339 176.094 0.182 0.000 1.104 233 V CA -0.688 61.679 62.300 0.112 0.000 0.954 233 V CB 2.369 34.262 31.823 0.117 0.000 1.022 233 V HN 0.854 nan 8.190 nan 0.000 0.427 234 I N 1.927 122.585 120.570 0.148 0.000 2.785 234 I HA 0.996 5.160 4.170 -0.009 0.000 0.302 234 I C -0.528 175.678 176.117 0.149 0.000 1.069 234 I CA -0.511 60.888 61.300 0.164 0.000 1.045 234 I CB 2.164 40.236 38.000 0.120 0.000 1.236 234 I HN 0.806 nan 8.210 nan 0.000 0.429 235 C N 2.975 122.372 119.300 0.162 0.000 3.086 235 C HA 0.912 5.367 4.460 -0.009 0.000 0.311 235 C C -1.114 173.937 174.990 0.101 0.000 1.260 235 C CA -0.343 58.749 59.018 0.123 0.000 1.426 235 C CB 0.917 28.756 27.740 0.166 0.000 1.826 235 C HN 1.163 nan 8.230 nan 0.000 0.474 236 N N 0.243 118.980 118.700 0.061 0.000 3.046 236 N HA 0.573 5.307 4.740 -0.009 0.000 0.243 236 N C 0.236 175.779 175.510 0.055 0.000 1.452 236 N CA -0.150 52.943 53.050 0.071 0.000 0.882 236 N CB 1.077 39.622 38.487 0.097 0.000 1.425 236 N HN 1.300 nan 8.380 nan 0.000 0.517 237 A N -0.047 122.828 122.820 0.093 0.000 2.032 237 A HA -0.028 4.287 4.320 -0.009 0.000 0.221 237 A C 1.547 179.187 177.584 0.094 0.000 1.165 237 A CA 1.406 53.509 52.037 0.110 0.000 0.645 237 A CB -0.881 18.261 19.000 0.236 0.000 0.807 237 A HN 0.593 nan 8.150 nan 0.000 0.453 238 L N -1.752 119.536 121.223 0.107 0.000 2.416 238 L HA 0.025 4.360 4.340 -0.009 0.000 0.216 238 L C 2.619 179.475 176.870 -0.024 0.000 1.098 238 L CA 0.235 55.174 54.840 0.165 0.000 0.840 238 L CB -0.466 41.800 42.059 0.344 0.000 0.981 238 L HN 0.359 nan 8.230 nan 0.000 0.462 239 M N 1.034 120.463 119.600 -0.284 0.000 2.084 239 M HA -0.122 4.353 4.480 -0.009 0.000 0.259 239 M C -0.305 175.905 176.300 -0.150 0.000 1.072 239 M CA 2.204 57.242 55.300 -0.437 0.000 1.107 239 M CB -1.525 30.871 32.600 -0.339 0.000 1.299 239 M HN 0.092 nan 8.290 nan 0.000 0.413 240 P HA 0.146 nan 4.420 nan 0.000 0.234 240 P C 0.039 177.327 177.300 -0.019 0.000 1.175 240 P CA 0.892 63.956 63.100 -0.059 0.000 0.801 240 P CB 0.606 32.269 31.700 -0.062 0.000 0.891 241 V N 1.349 121.275 119.914 0.019 0.000 2.841 241 V HA 0.442 4.556 4.120 -0.009 0.000 0.310 241 V C -0.321 175.877 176.094 0.173 0.000 1.090 241 V CA -0.422 61.938 62.300 0.100 0.000 0.930 241 V CB 2.567 34.459 31.823 0.114 0.000 1.014 241 V HN -0.082 nan 8.190 nan 0.000 0.425 242 M N 5.724 125.385 119.600 0.101 0.000 2.393 242 M HA 0.503 4.977 4.480 -0.009 0.000 0.299 242 M C -3.048 173.146 176.300 -0.177 0.000 1.103 242 M CA -1.858 53.408 55.300 -0.056 0.000 0.910 242 M CB 2.874 35.447 32.600 -0.045 0.000 1.659 242 M HN 0.321 nan 8.290 nan 0.000 0.445 243 P HA 0.329 nan 4.420 nan 0.000 0.284 243 P C -0.811 176.402 177.300 -0.144 0.000 1.253 243 P CA -0.406 62.445 63.100 -0.414 0.000 0.800 243 P CB 1.211 32.465 31.700 -0.744 0.000 0.961 244 V N 3.797 123.698 119.914 -0.022 0.000 2.370 244 V HA 0.062 4.176 4.120 -0.009 0.000 0.279 244 V C 1.617 177.830 176.094 0.197 0.000 1.029 244 V CA -0.127 62.226 62.300 0.088 0.000 0.870 244 V CB 0.611 32.500 31.823 0.111 0.000 0.984 244 V HN 0.744 nan 8.190 nan 0.000 0.451 245 C N 3.629 123.019 119.300 0.151 0.000 2.466 245 C HA 0.438 4.892 4.460 -0.009 0.000 0.278 245 C C 1.216 176.308 174.990 0.169 0.000 1.288 245 C CA 0.944 60.045 59.018 0.139 0.000 1.722 245 C CB -0.637 27.141 27.740 0.065 0.000 2.017 245 C HN 1.006 nan 8.230 nan 0.000 0.488 246 A N -2.446 120.483 122.820 0.181 0.000 2.583 246 A HA 0.504 4.819 4.320 -0.009 0.000 0.292 246 A C -1.509 176.141 177.584 0.111 0.000 1.045 246 A CA -0.276 51.762 52.037 0.002 0.000 0.672 246 A CB 0.109 19.027 19.000 -0.137 0.000 1.283 246 A HN 0.330 nan 8.150 nan 0.000 0.419 247 C N 1.914 121.245 119.300 0.051 0.000 2.293 247 C HA 0.724 5.178 4.460 -0.009 0.000 0.323 247 C C 1.431 176.417 174.990 -0.007 0.000 1.240 247 C CA 1.507 60.592 59.018 0.111 0.000 1.497 247 C CB -0.610 27.269 27.740 0.231 0.000 2.171 247 C HN 2.820 nan 8.230 nan 0.000 0.465 248 G N 5.301 114.102 108.800 0.001 0.000 2.687 248 G HA2 -0.253 3.701 3.960 -0.009 0.000 0.303 248 G HA3 -0.253 3.701 3.960 -0.009 0.000 0.303 248 G C 0.538 175.410 174.900 -0.046 0.000 1.209 248 G CA 0.837 45.924 45.100 -0.021 0.000 0.968 248 G HN 0.696 nan 8.290 nan 0.000 0.549 249 D N 0.059 120.413 120.400 -0.077 0.000 2.539 249 D HA 0.312 4.947 4.640 -0.009 0.000 0.232 249 D C 0.420 176.628 176.300 -0.152 0.000 1.256 249 D CA 0.253 54.198 54.000 -0.092 0.000 0.810 249 D CB 0.822 41.583 40.800 -0.064 0.000 1.090 249 D HN 0.268 nan 8.370 nan 0.000 0.519 250 V N 1.851 121.634 119.914 -0.217 0.000 2.387 250 V HA 0.179 4.294 4.120 -0.009 0.000 0.260 250 V C 0.644 176.349 176.094 -0.649 0.000 1.054 250 V CA -0.078 62.011 62.300 -0.351 0.000 0.967 250 V CB 0.934 32.562 31.823 -0.324 0.000 1.036 250 V HN 0.005 nan 8.190 nan 0.000 0.481 251 S N 5.064 120.467 115.700 -0.494 0.000 2.601 251 S HA 0.670 5.135 4.470 -0.009 0.000 0.271 251 S C -0.535 173.697 174.600 -0.614 0.000 1.305 251 S CA -0.215 57.695 58.200 -0.484 0.000 1.022 251 S CB 0.601 63.683 63.200 -0.196 0.000 0.940 251 S HN 0.436 nan 8.310 nan 0.000 0.525 252 F N 1.086 121.052 119.950 0.026 0.000 2.482 252 F HA 0.339 4.860 4.527 -0.010 0.000 0.331 252 F C 1.413 177.239 175.800 0.042 0.000 1.115 252 F CA -0.981 57.044 58.000 0.041 0.000 0.955 252 F CB 1.580 40.611 39.000 0.053 0.000 1.136 252 F HN 0.640 nan 8.300 nan 0.000 0.452 253 S N -0.180 115.650 115.700 0.217 0.000 2.404 253 S HA 0.032 4.496 4.470 -0.009 0.000 0.223 253 S C 1.002 175.687 174.600 0.142 0.000 1.040 253 S CA 0.172 58.456 58.200 0.140 0.000 0.957 253 S CB -0.091 63.172 63.200 0.106 0.000 0.826 253 S HN 0.466 nan 8.310 nan 0.000 0.491 254 S N 0.468 116.266 115.700 0.162 0.000 2.632 254 S HA 0.696 5.160 4.470 -0.009 0.000 0.267 254 S C 0.144 174.835 174.600 0.151 0.000 1.276 254 S CA -0.069 58.217 58.200 0.144 0.000 0.998 254 S CB 1.274 64.559 63.200 0.142 0.000 0.953 254 S HN 0.767 nan 8.310 nan 0.000 0.547 255 A N 1.466 124.381 122.820 0.158 0.000 2.504 255 A HA 0.253 4.567 4.320 -0.009 0.000 0.263 255 A C 1.188 178.907 177.584 0.225 0.000 0.885 255 A CA 0.422 52.581 52.037 0.204 0.000 1.086 255 A CB -0.835 18.293 19.000 0.212 0.000 1.203 255 A HN 0.870 nan 8.150 nan 0.000 0.496 256 T N -1.708 112.953 114.554 0.179 0.000 2.777 256 T HA -0.125 4.219 4.350 -0.009 0.000 0.266 256 T C 1.805 176.629 174.700 0.207 0.000 1.040 256 T CA 1.670 63.877 62.100 0.179 0.000 1.141 256 T CB -0.428 68.541 68.868 0.169 0.000 0.868 256 T HN 0.424 nan 8.240 nan 0.000 0.444 257 L N 0.277 121.599 121.223 0.164 0.000 2.017 257 L HA 0.026 4.360 4.340 -0.009 0.000 0.208 257 L C 2.374 179.302 176.870 0.097 0.000 1.073 257 L CA 1.834 56.704 54.840 0.049 0.000 0.745 257 L CB -1.359 40.629 42.059 -0.119 0.000 0.894 257 L HN 0.408 nan 8.230 nan 0.000 0.432 258 Y N 0.903 121.215 120.300 0.021 0.000 2.128 258 Y HA -0.279 4.265 4.550 -0.009 0.000 0.284 258 Y C 2.362 178.275 175.900 0.022 0.000 1.154 258 Y CA 2.333 60.436 58.100 0.006 0.000 1.149 258 Y CB -0.439 38.032 38.460 0.019 0.000 0.976 258 Y HN 0.436 nan 8.280 nan 0.000 0.505 259 E N -1.456 118.646 120.200 -0.162 0.000 2.204 259 E HA -0.248 4.096 4.350 -0.009 0.000 0.195 259 E C 1.831 178.346 176.600 -0.142 0.000 0.990 259 E CA 1.264 57.531 56.400 -0.221 0.000 0.821 259 E CB -0.451 29.255 29.700 0.010 0.000 0.750 259 E HN 0.682 nan 8.360 nan 0.000 0.477 260 Y N 1.021 121.249 120.300 -0.120 0.000 2.243 260 Y HA -0.076 4.468 4.550 -0.009 0.000 0.293 260 Y C 1.765 177.591 175.900 -0.123 0.000 1.124 260 Y CA 1.161 59.222 58.100 -0.065 0.000 1.159 260 Y CB -0.071 38.428 38.460 0.065 0.000 1.008 260 Y HN -0.089 nan 8.280 nan 0.000 0.527 261 L N -0.373 120.603 121.223 -0.412 0.000 2.095 261 L HA -0.024 4.310 4.340 -0.009 0.000 0.204 261 L C 2.792 179.449 176.870 -0.354 0.000 1.080 261 L CA 0.770 55.336 54.840 -0.457 0.000 0.759 261 L CB -1.058 40.838 42.059 -0.272 0.000 0.914 261 L HN 0.297 nan 8.230 nan 0.000 0.439 262 A N 1.526 124.085 122.820 -0.435 0.000 1.870 262 A HA -0.214 4.100 4.320 -0.009 0.000 0.219 262 A C 0.136 177.573 177.584 -0.246 0.000 1.224 262 A CA 2.511 54.311 52.037 -0.395 0.000 0.650 262 A CB -2.179 16.382 19.000 -0.732 0.000 0.836 262 A HN 0.313 nan 8.150 nan 0.000 0.454 263 P HA -0.152 nan 4.420 nan 0.000 0.215 263 P C 1.523 178.742 177.300 -0.135 0.000 1.153 263 P CA 1.329 64.332 63.100 -0.163 0.000 0.853 263 P CB -0.235 31.375 31.700 -0.150 0.000 0.788 264 L N -1.004 120.114 121.223 -0.175 0.000 2.217 264 L HA -0.049 4.286 4.340 -0.009 0.000 0.211 264 L C 2.526 179.433 176.870 0.062 0.000 1.107 264 L CA 0.931 55.716 54.840 -0.091 0.000 0.783 264 L CB -0.721 41.205 42.059 -0.220 0.000 0.919 264 L HN 0.023 nan 8.230 nan 0.000 0.442 265 C N -0.174 119.127 119.300 0.001 0.000 2.576 265 C HA 0.013 4.467 4.460 -0.009 0.000 0.267 265 C C 1.791 176.691 174.990 -0.150 0.000 1.364 265 C CA 0.131 59.142 59.018 -0.011 0.000 1.723 265 C CB -0.954 26.780 27.740 -0.009 0.000 1.778 265 C HN 0.452 nan 8.230 nan 0.000 0.572 266 E N -0.125 120.004 120.200 -0.118 0.000 2.603 266 E HA 0.125 4.469 4.350 -0.009 0.000 0.211 266 E C 1.051 177.584 176.600 -0.112 0.000 0.995 266 E CA -0.042 56.282 56.400 -0.125 0.000 0.990 266 E CB 0.302 29.939 29.700 -0.104 0.000 1.036 266 E HN 0.599 nan 8.360 nan 0.000 0.475 267 R N 0.959 121.398 120.500 -0.101 0.000 2.549 267 R HA 0.161 4.495 4.340 -0.009 0.000 0.344 267 R C -1.790 174.470 176.300 -0.067 0.000 0.979 267 R CA -0.622 55.437 56.100 -0.068 0.000 1.140 267 R CB 0.120 30.399 30.300 -0.034 0.000 1.377 267 R HN 0.129 nan 8.270 nan 0.000 0.541 268 P HA 0.078 nan 4.420 nan 0.000 0.288 268 P C -0.471 176.764 177.300 -0.108 0.000 1.291 268 P CA -0.321 62.679 63.100 -0.166 0.000 0.766 268 P CB 0.429 31.721 31.700 -0.679 0.000 1.242 269 N N 0.000 118.663 118.700 -0.062 0.000 1.763 269 N HA 0.000 4.734 4.740 -0.009 0.000 0.220 269 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 269 N CB 0.000 38.492 38.487 0.009 0.000 1.341 269 N HN 0.000 nan 8.380 nan 0.000 0.667