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 2pbz_1_B DATA FIRST_RESID 4 DATA SEQUENCE IVSTIASHSS LQILLGAKKE GFKTRLYVSP KRRPFYSSLP IVDDLVVAEE DATA SEQUENCE XTSILNDDGI VVPHGSFVAY LGIEAIEKAK ARFFGNRRFL KWETTFELQD DATA SEQUENCE KALEGAGIPR VEVVEPEDAK PDELYFVRIX XXXXXXXXXX XEGSELEERL DATA SEQUENCE SXXXXPYRVE RFIPGVYLYV HFFYSPILER LELLGVDERV LIADGNARWP DATA SEQUENCE VKPLPYTIVG NRAIALRESL LPQLYDYGLA FVRTXRELEP PGVIGPFALH DATA SEQUENCE FAYDGSFKAI GIASRIDGGS NADHWYSELY WGERLSXGRR IARELRLAEE DATA SEQUENCE EDRLEEVVT 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.108 176.117 -0.015 0.000 1.063 4 I CA 0.000 61.336 61.300 0.060 0.000 1.566 4 I CB 0.000 38.081 38.000 0.136 0.000 1.214 5 V N 3.970 123.869 119.914 -0.025 0.000 2.347 5 V HA 0.695 4.815 4.120 -0.001 0.000 0.280 5 V C 0.010 176.099 176.094 -0.008 0.000 1.021 5 V CA -0.161 62.090 62.300 -0.081 0.000 0.847 5 V CB 1.092 32.828 31.823 -0.146 0.000 0.990 5 V HN 0.557 nan 8.190 nan 0.000 0.444 6 S N 2.933 118.630 115.700 -0.006 0.000 2.627 6 S HA 0.937 5.407 4.470 -0.001 0.000 0.283 6 S C -0.594 174.016 174.600 0.017 0.000 1.127 6 S CA -0.710 57.525 58.200 0.058 0.000 0.863 6 S CB 2.557 65.851 63.200 0.157 0.000 1.121 6 S HN 0.812 nan 8.310 nan 0.000 0.479 7 T N -0.009 114.588 114.554 0.071 0.000 2.722 7 T HA 0.397 4.746 4.350 -0.001 0.000 0.314 7 T C -1.525 173.231 174.700 0.094 0.000 1.675 7 T CA -0.813 61.343 62.100 0.093 0.000 1.003 7 T CB 0.534 69.493 68.868 0.153 0.000 1.602 7 T HN 0.727 nan 8.240 nan 0.000 0.496 8 I N 2.334 122.948 120.570 0.072 0.000 2.634 8 I HA 0.410 4.580 4.170 -0.001 0.000 0.284 8 I C 1.106 177.312 176.117 0.149 0.000 1.124 8 I CA -0.358 60.917 61.300 -0.042 0.000 1.417 8 I CB 1.018 38.809 38.000 -0.348 0.000 1.396 8 I HN 0.767 nan 8.210 nan 0.000 0.571 9 A N 5.868 128.632 122.820 -0.094 0.000 2.539 9 A HA 0.540 4.860 4.320 -0.001 0.000 0.306 9 A C 0.140 177.683 177.584 -0.067 0.000 1.392 9 A CA 0.284 52.153 52.037 -0.281 0.000 1.060 9 A CB -0.491 18.031 19.000 -0.797 0.000 1.134 9 A HN 0.855 nan 8.150 nan 0.000 0.542 10 S N 1.099 116.858 115.700 0.097 0.000 2.636 10 S HA 0.352 4.821 4.470 -0.001 0.000 0.268 10 S C 0.130 174.714 174.600 -0.027 0.000 1.021 10 S CA 0.460 58.757 58.200 0.161 0.000 0.952 10 S CB -0.332 63.032 63.200 0.273 0.000 1.216 10 S HN 2.014 nan 8.310 nan 0.000 0.472 11 H N 1.035 120.039 119.070 -0.109 0.000 1.544 11 H HA -0.303 4.253 4.556 -0.001 0.000 0.090 11 H C 0.667 175.917 175.328 -0.131 0.000 0.587 11 H CA 4.720 60.659 56.048 -0.181 0.000 1.892 11 H CB -1.733 27.785 29.762 -0.406 0.000 2.244 11 H HN 2.015 nan 8.280 nan 0.000 0.960 12 S N -1.047 114.577 115.700 -0.126 0.000 2.949 12 S HA 0.288 4.757 4.470 -0.001 0.000 0.246 12 S C 1.073 175.721 174.600 0.079 0.000 0.899 12 S CA 0.368 58.548 58.200 -0.033 0.000 1.091 12 S CB 0.300 63.511 63.200 0.018 0.000 1.199 12 S HN 0.842 nan 8.310 nan 0.000 0.507 13 S N 1.423 117.186 115.700 0.104 0.000 2.453 13 S HA 0.084 4.554 4.470 -0.001 0.000 0.231 13 S C 1.608 176.307 174.600 0.164 0.000 1.005 13 S CA 0.328 58.634 58.200 0.177 0.000 0.949 13 S CB -0.725 62.591 63.200 0.193 0.000 0.774 13 S HN 0.544 nan 8.310 nan 0.000 0.510 14 L N 1.021 122.348 121.223 0.174 0.000 2.027 14 L HA -0.092 4.248 4.340 -0.001 0.000 0.206 14 L C 3.187 180.101 176.870 0.074 0.000 1.074 14 L CA 1.794 56.720 54.840 0.143 0.000 0.745 14 L CB -0.683 41.459 42.059 0.139 0.000 0.898 14 L HN 0.415 nan 8.230 nan 0.000 0.433 15 Q N 0.649 120.478 119.800 0.049 0.000 2.050 15 Q HA -0.226 4.114 4.340 -0.001 0.000 0.202 15 Q C 2.350 178.360 176.000 0.017 0.000 0.980 15 Q CA 1.808 57.621 55.803 0.017 0.000 0.840 15 Q CB -0.074 28.664 28.738 -0.000 0.000 0.898 15 Q HN 0.493 nan 8.270 nan 0.000 0.424 16 I N 0.707 121.300 120.570 0.039 0.000 2.127 16 I HA -0.351 3.819 4.170 -0.001 0.000 0.241 16 I C 2.369 178.494 176.117 0.014 0.000 1.075 16 I CA 1.198 62.511 61.300 0.021 0.000 1.334 16 I CB -0.319 37.717 38.000 0.059 0.000 1.040 16 I HN 0.287 nan 8.210 nan 0.000 0.405 17 L N -0.225 121.025 121.223 0.045 0.000 2.046 17 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 17 L C 2.589 179.479 176.870 0.034 0.000 1.077 17 L CA 0.834 55.700 54.840 0.044 0.000 0.747 17 L CB -0.607 41.492 42.059 0.066 0.000 0.896 17 L HN 0.306 nan 8.230 nan 0.000 0.432 18 L N 0.544 121.784 121.223 0.027 0.000 2.046 18 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 18 L C 2.315 179.187 176.870 0.004 0.000 1.077 18 L CA 2.162 57.009 54.840 0.013 0.000 0.747 18 L CB -1.135 40.928 42.059 0.005 0.000 0.896 18 L HN 0.118 nan 8.230 nan 0.000 0.432 19 G N -1.307 107.489 108.800 -0.005 0.000 2.422 19 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.218 19 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.218 19 G C 1.550 176.458 174.900 0.014 0.000 1.140 19 G CA 0.717 45.804 45.100 -0.021 0.000 0.775 19 G HN 0.644 nan 8.290 nan 0.000 0.545 20 A N 0.792 123.636 122.820 0.040 0.000 1.872 20 A HA 0.069 4.389 4.320 -0.001 0.000 0.214 20 A C 2.177 179.858 177.584 0.161 0.000 1.187 20 A CA 1.900 54.017 52.037 0.135 0.000 0.614 20 A CB -0.384 18.659 19.000 0.072 0.000 0.826 20 A HN 0.334 nan 8.150 nan 0.000 0.442 21 K N -0.571 119.880 120.400 0.085 0.000 2.280 21 K HA -0.161 4.158 4.320 -0.001 0.000 0.202 21 K C 1.732 178.344 176.600 0.021 0.000 1.047 21 K CA 1.567 57.887 56.287 0.055 0.000 0.942 21 K CB -0.061 32.458 32.500 0.032 0.000 0.739 21 K HN 0.226 nan 8.250 nan 0.000 0.457 22 K N 0.889 121.298 120.400 0.015 0.000 2.167 22 K HA 0.001 4.320 4.320 -0.001 0.000 0.203 22 K C 1.316 177.897 176.600 -0.032 0.000 1.052 22 K CA 0.921 57.199 56.287 -0.014 0.000 0.956 22 K CB 0.314 32.800 32.500 -0.025 0.000 0.735 22 K HN 0.078 nan 8.250 nan 0.000 0.451 23 E N -0.696 119.499 120.200 -0.009 0.000 2.476 23 E HA 0.109 4.459 4.350 -0.001 0.000 0.191 23 E C 0.636 177.105 176.600 -0.218 0.000 1.064 23 E CA 0.587 56.949 56.400 -0.065 0.000 0.866 23 E CB 0.506 30.240 29.700 0.057 0.000 0.952 23 E HN 0.443 nan 8.360 nan 0.000 0.492 24 G N 0.899 109.611 108.800 -0.146 0.000 2.176 24 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.253 24 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.253 24 G C 0.225 174.994 174.900 -0.218 0.000 0.979 24 G CA 0.001 44.984 45.100 -0.195 0.000 0.641 24 G HN 0.253 nan 8.290 nan 0.000 0.530 25 F N 0.370 120.313 119.950 -0.011 0.000 2.403 25 F HA 0.624 5.150 4.527 -0.001 0.000 0.320 25 F C 1.023 176.823 175.800 -0.001 0.000 1.176 25 F CA -0.225 57.773 58.000 -0.003 0.000 1.206 25 F CB 0.636 39.632 39.000 -0.006 0.000 1.235 25 F HN -0.088 nan 8.300 nan 0.000 0.565 26 K N 0.268 120.820 120.400 0.253 0.000 2.118 26 K HA 0.402 4.721 4.320 -0.001 0.000 0.264 26 K C -0.796 175.873 176.600 0.114 0.000 1.000 26 K CA -0.262 56.105 56.287 0.133 0.000 0.929 26 K CB 1.251 33.814 32.500 0.104 0.000 1.021 26 K HN 0.505 nan 8.250 nan 0.000 0.463 27 T N 2.537 117.135 114.554 0.073 0.000 2.829 27 T HA 0.484 4.834 4.350 -0.001 0.000 0.280 27 T C -1.078 173.648 174.700 0.044 0.000 0.999 27 T CA -0.690 61.444 62.100 0.057 0.000 0.983 27 T CB 0.911 69.808 68.868 0.049 0.000 0.968 27 T HN 0.464 nan 8.240 nan 0.000 0.446 28 R N 3.229 123.760 120.500 0.053 0.000 2.514 28 R HA 0.633 4.973 4.340 -0.001 0.000 0.296 28 R C -1.997 174.359 176.300 0.093 0.000 1.012 28 R CA -0.774 55.357 56.100 0.052 0.000 0.897 28 R CB 0.953 31.296 30.300 0.071 0.000 1.184 28 R HN 0.453 nan 8.270 nan 0.000 0.440 29 L N 4.498 125.750 121.223 0.047 0.000 2.341 29 L HA 0.484 4.824 4.340 -0.001 0.000 0.278 29 L C -1.721 175.171 176.870 0.036 0.000 1.005 29 L CA -0.542 54.338 54.840 0.067 0.000 0.818 29 L CB 1.342 43.397 42.059 -0.007 0.000 1.259 29 L HN 0.540 nan 8.230 nan 0.000 0.418 30 Y N 4.641 124.865 120.300 -0.127 0.000 2.367 30 Y HA 0.618 5.168 4.550 -0.001 0.000 0.342 30 Y C 0.061 175.833 175.900 -0.214 0.000 0.979 30 Y CA -0.296 57.712 58.100 -0.154 0.000 1.161 30 Y CB 1.577 39.931 38.460 -0.177 0.000 1.155 30 Y HN 0.434 nan 8.280 nan 0.000 0.503 31 V N 3.273 123.136 119.914 -0.086 0.000 3.078 31 V HA 0.677 4.797 4.120 -0.001 0.000 0.311 31 V C -0.547 175.502 176.094 -0.075 0.000 1.138 31 V CA -0.731 61.486 62.300 -0.138 0.000 1.007 31 V CB 2.441 34.152 31.823 -0.186 0.000 1.045 31 V HN 0.794 nan 8.190 nan 0.000 0.432 32 S N 5.135 120.809 115.700 -0.044 0.000 2.652 32 S HA 0.541 5.010 4.470 -0.001 0.000 0.270 32 S C -1.652 172.964 174.600 0.028 0.000 1.243 32 S CA -0.645 57.553 58.200 -0.002 0.000 0.999 32 S CB 1.353 64.570 63.200 0.027 0.000 0.973 32 S HN 0.721 nan 8.310 nan 0.000 0.544 33 P HA -0.176 nan 4.420 nan 0.000 0.215 33 P C 1.245 178.581 177.300 0.060 0.000 1.153 33 P CA 1.331 64.453 63.100 0.036 0.000 0.853 33 P CB 0.082 31.798 31.700 0.027 0.000 0.788 34 K N 0.092 120.531 120.400 0.066 0.000 2.097 34 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 34 K C 2.274 178.943 176.600 0.116 0.000 1.049 34 K CA 1.139 57.473 56.287 0.079 0.000 0.933 34 K CB -0.041 32.502 32.500 0.072 0.000 0.717 34 K HN -0.019 nan 8.250 nan 0.000 0.442 35 R N -0.119 120.471 120.500 0.150 0.000 2.280 35 R HA 0.019 4.358 4.340 -0.001 0.000 0.195 35 R C 2.102 178.616 176.300 0.358 0.000 0.935 35 R CA 0.384 56.641 56.100 0.261 0.000 1.033 35 R CB 0.167 30.651 30.300 0.305 0.000 0.964 35 R HN 0.257 nan 8.270 nan 0.000 0.489 36 R N 0.502 121.133 120.500 0.218 0.000 2.148 36 R HA 0.008 4.348 4.340 -0.001 0.000 0.227 36 R C -1.129 175.284 176.300 0.189 0.000 1.103 36 R CA 0.681 56.903 56.100 0.203 0.000 0.983 36 R CB -1.321 29.032 30.300 0.089 0.000 0.874 36 R HN 0.065 nan 8.270 nan 0.000 0.451 37 P HA -0.190 nan 4.420 nan 0.000 0.214 37 P C 1.078 178.453 177.300 0.126 0.000 1.163 37 P CA 1.164 64.335 63.100 0.119 0.000 0.889 37 P CB -0.176 31.591 31.700 0.111 0.000 0.790 38 F N -0.782 119.183 119.950 0.025 0.000 2.069 38 F HA -0.239 4.288 4.527 -0.001 0.000 0.298 38 F C 2.113 177.851 175.800 -0.104 0.000 1.113 38 F CA 1.582 59.532 58.000 -0.084 0.000 1.214 38 F CB -1.244 37.634 39.000 -0.203 0.000 0.978 38 F HN -0.115 nan 8.300 nan 0.000 0.474 39 Y N 0.625 120.783 120.300 -0.237 0.000 2.293 39 Y HA -0.159 4.390 4.550 -0.001 0.000 0.291 39 Y C 2.925 178.690 175.900 -0.225 0.000 1.137 39 Y CA 1.375 59.282 58.100 -0.323 0.000 1.202 39 Y CB -1.083 37.340 38.460 -0.061 0.000 0.990 39 Y HN 0.219 nan 8.280 nan 0.000 0.537 40 S N -0.954 114.756 115.700 0.017 0.000 2.474 40 S HA -0.143 4.326 4.470 -0.001 0.000 0.235 40 S C 1.852 176.412 174.600 -0.066 0.000 0.997 40 S CA 0.830 59.023 58.200 -0.012 0.000 0.949 40 S CB -0.746 62.460 63.200 0.010 0.000 0.766 40 S HN 0.453 nan 8.310 nan 0.000 0.517 41 S N 0.917 116.539 115.700 -0.131 0.000 2.603 41 S HA 0.301 4.770 4.470 -0.001 0.000 0.220 41 S C 0.421 174.920 174.600 -0.169 0.000 0.967 41 S CA -0.531 57.590 58.200 -0.132 0.000 0.920 41 S CB -0.661 62.463 63.200 -0.128 0.000 0.773 41 S HN 0.504 nan 8.310 nan 0.000 0.529 42 L N 1.900 122.995 121.223 -0.213 0.000 2.265 42 L HA 0.380 4.720 4.340 -0.001 0.000 0.288 42 L C -1.957 174.858 176.870 -0.092 0.000 1.058 42 L CA -2.094 52.634 54.840 -0.186 0.000 0.809 42 L CB 1.031 42.941 42.059 -0.248 0.000 1.179 42 L HN -0.028 nan 8.230 nan 0.000 0.429 43 P HA -0.069 nan 4.420 nan 0.000 0.239 43 P C 1.237 178.522 177.300 -0.025 0.000 1.184 43 P CA 0.790 63.866 63.100 -0.040 0.000 0.760 43 P CB 0.068 31.747 31.700 -0.035 0.000 0.884 44 I N -5.779 114.776 120.570 -0.025 0.000 3.728 44 I HA 0.118 4.288 4.170 -0.001 0.000 0.307 44 I C -0.007 176.118 176.117 0.012 0.000 1.276 44 I CA 0.042 61.341 61.300 -0.002 0.000 1.285 44 I CB 0.098 38.101 38.000 0.004 0.000 1.038 44 I HN -0.362 nan 8.210 nan 0.000 0.445 45 V N 2.883 122.801 119.914 0.006 0.000 2.370 45 V HA 0.265 4.385 4.120 -0.001 0.000 0.279 45 V C 0.109 176.205 176.094 0.004 0.000 1.029 45 V CA -0.392 61.917 62.300 0.014 0.000 0.870 45 V CB 1.324 33.159 31.823 0.019 0.000 0.984 45 V HN 0.150 nan 8.190 nan 0.000 0.451 46 D N 2.008 122.413 120.400 0.010 0.000 2.355 46 D HA 0.037 4.677 4.640 -0.001 0.000 0.233 46 D C 0.475 176.771 176.300 -0.007 0.000 0.997 46 D CA 0.854 54.857 54.000 0.004 0.000 0.920 46 D CB 0.248 41.057 40.800 0.015 0.000 1.063 46 D HN 0.625 nan 8.370 nan 0.000 0.465 47 D N 0.299 120.693 120.400 -0.010 0.000 2.329 47 D HA 0.266 4.905 4.640 -0.001 0.000 0.232 47 D C -1.235 175.029 176.300 -0.060 0.000 1.088 47 D CA -0.563 53.416 54.000 -0.035 0.000 0.835 47 D CB 0.836 41.615 40.800 -0.035 0.000 1.078 47 D HN -0.185 nan 8.370 nan 0.000 0.495 48 L N 5.565 126.744 121.223 -0.073 0.000 2.295 48 L HA 0.378 4.718 4.340 -0.001 0.000 0.281 48 L C -1.162 175.618 176.870 -0.149 0.000 1.018 48 L CA -0.716 54.068 54.840 -0.092 0.000 0.841 48 L CB 1.395 43.423 42.059 -0.051 0.000 1.218 48 L HN 0.220 nan 8.230 nan 0.000 0.424 49 V N 6.354 126.111 119.914 -0.262 0.000 2.322 49 V HA 0.250 4.370 4.120 -0.001 0.000 0.258 49 V C 0.283 176.222 176.094 -0.258 0.000 1.074 49 V CA -0.614 61.469 62.300 -0.361 0.000 0.909 49 V CB 0.846 32.182 31.823 -0.811 0.000 1.090 49 V HN 0.472 nan 8.190 nan 0.000 0.486 50 V N 4.140 123.964 119.914 -0.149 0.000 2.686 50 V HA 0.770 4.889 4.120 -0.001 0.000 0.295 50 V C 0.539 176.587 176.094 -0.076 0.000 1.055 50 V CA 0.204 62.450 62.300 -0.089 0.000 1.050 50 V CB 1.105 32.897 31.823 -0.051 0.000 0.984 50 V HN 1.017 nan 8.190 nan 0.000 0.482 51 A N 3.071 125.862 122.820 -0.048 0.000 2.594 51 A HA 0.605 4.925 4.320 -0.001 0.000 0.296 51 A C 0.419 177.995 177.584 -0.014 0.000 1.061 51 A CA -0.529 51.492 52.037 -0.027 0.000 0.689 51 A CB 1.296 20.288 19.000 -0.012 0.000 1.280 51 A HN 0.614 nan 8.150 nan 0.000 0.406 52 E N 0.778 120.977 120.200 -0.001 0.000 2.072 52 E HA -0.059 4.291 4.350 -0.001 0.000 0.191 52 E C 0.317 176.926 176.600 0.015 0.000 0.985 52 E CA 1.261 57.668 56.400 0.012 0.000 0.801 52 E CB 0.195 29.904 29.700 0.016 0.000 0.750 52 E HN 0.672 nan 8.360 nan 0.000 0.452 56 S N 2.826 118.536 115.700 0.016 0.000 3.048 56 S HA 0.240 4.709 4.470 -0.001 0.000 0.254 56 S C 1.251 175.877 174.600 0.044 0.000 1.084 56 S CA -0.224 58.028 58.200 0.087 0.000 1.195 56 S CB -1.278 62.065 63.200 0.238 0.000 0.870 56 S HN 0.810 nan 8.310 nan 0.000 0.483 57 I N -1.496 119.064 120.570 -0.017 0.000 3.205 57 I HA 0.161 4.331 4.170 -0.001 0.000 0.283 57 I C 0.307 176.469 176.117 0.075 0.000 1.157 57 I CA 0.389 61.692 61.300 0.005 0.000 1.675 57 I CB -0.720 37.328 38.000 0.079 0.000 1.241 57 I HN 0.234 nan 8.210 nan 0.000 0.669 58 L N 0.555 121.824 121.223 0.078 0.000 2.808 58 L HA 0.214 4.554 4.340 -0.001 0.000 0.246 58 L C 1.076 178.008 176.870 0.103 0.000 1.153 58 L CA -0.202 54.688 54.840 0.084 0.000 0.956 58 L CB -0.397 41.704 42.059 0.070 0.000 1.270 58 L HN 0.459 nan 8.230 nan 0.000 0.528 59 N N 2.020 120.790 118.700 0.117 0.000 2.291 59 N HA -0.116 4.623 4.740 -0.001 0.000 0.281 59 N C -0.272 175.306 175.510 0.112 0.000 1.388 59 N CA 0.451 53.589 53.050 0.147 0.000 0.920 59 N CB 0.460 39.013 38.487 0.111 0.000 1.276 59 N HN 0.205 nan 8.380 nan 0.000 0.493 60 D N 2.857 123.317 120.400 0.100 0.000 2.197 60 D HA -0.032 4.608 4.640 -0.001 0.000 0.290 60 D C 1.275 177.621 176.300 0.076 0.000 1.145 60 D CA 0.541 54.589 54.000 0.081 0.000 1.061 60 D CB -0.178 40.661 40.800 0.065 0.000 1.151 60 D HN 0.629 nan 8.370 nan 0.000 0.504 61 D N -0.624 119.815 120.400 0.065 0.000 3.844 61 D HA -0.261 4.379 4.640 -0.001 0.000 0.433 61 D C 1.085 177.421 176.300 0.061 0.000 1.184 61 D CA 2.196 56.233 54.000 0.061 0.000 1.452 61 D CB -1.420 39.416 40.800 0.059 0.000 0.602 61 D HN 0.453 nan 8.370 nan 0.000 0.725 62 G N -0.688 108.148 108.800 0.061 0.000 2.588 62 G HA2 0.500 4.460 3.960 -0.001 0.000 0.281 62 G HA3 0.500 4.460 3.960 -0.001 0.000 0.281 62 G C -0.425 174.491 174.900 0.028 0.000 1.236 62 G CA -0.599 44.525 45.100 0.040 0.000 0.969 62 G HN 0.299 nan 8.290 nan 0.000 0.504 63 I N 0.067 120.629 120.570 -0.012 0.000 2.315 63 I HA 0.157 4.326 4.170 -0.001 0.000 0.291 63 I C 1.223 177.285 176.117 -0.091 0.000 1.006 63 I CA -0.178 61.113 61.300 -0.015 0.000 1.265 63 I CB 1.800 39.798 38.000 -0.003 0.000 1.387 63 I HN 0.182 nan 8.210 nan 0.000 0.475 64 V N 6.145 125.943 119.914 -0.194 0.000 2.515 64 V HA -0.135 3.985 4.120 -0.001 0.000 0.250 64 V C 0.777 176.614 176.094 -0.428 0.000 1.058 64 V CA 0.465 62.520 62.300 -0.407 0.000 1.064 64 V CB -0.531 30.751 31.823 -0.902 0.000 0.675 64 V HN 0.656 nan 8.190 nan 0.000 0.461 65 V N 1.065 120.760 119.914 -0.365 0.000 4.955 65 V HA -0.141 3.979 4.120 -0.001 0.000 0.387 65 V C -1.709 174.041 176.094 -0.573 0.000 0.686 65 V CA -0.161 61.970 62.300 -0.282 0.000 1.517 65 V CB -1.682 30.021 31.823 -0.200 0.000 1.817 65 V HN 0.439 nan 8.190 nan 0.000 0.470 66 P HA 0.453 nan 4.420 nan 0.000 0.276 66 P C -0.223 176.624 177.300 -0.755 0.000 1.261 66 P CA 0.075 62.279 63.100 -1.494 0.000 0.800 66 P CB 1.267 32.395 31.700 -0.952 0.000 1.066 67 H N -3.323 115.388 119.070 -0.599 0.000 2.984 67 H HA 0.352 4.907 4.556 -0.001 0.000 0.277 67 H C 0.704 175.858 175.328 -0.290 0.000 1.502 67 H CA -0.908 54.995 56.048 -0.240 0.000 1.195 67 H CB 0.222 29.986 29.762 0.004 0.000 1.866 67 H HN 0.434 nan 8.280 nan 0.000 0.594 68 G N -0.290 108.134 108.800 -0.627 0.000 2.916 68 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.205 68 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.205 68 G C 0.313 175.236 174.900 0.040 0.000 1.163 68 G CA 0.709 45.573 45.100 -0.394 0.000 0.821 68 G HN 0.438 nan 8.290 nan 0.000 0.515 69 S N -0.625 115.336 115.700 0.436 0.000 2.524 69 S HA 0.184 4.653 4.470 -0.001 0.000 0.222 69 S C 1.562 176.395 174.600 0.387 0.000 1.040 69 S CA -0.568 57.878 58.200 0.409 0.000 0.915 69 S CB -0.058 63.535 63.200 0.654 0.000 0.831 69 S HN 0.255 nan 8.310 nan 0.000 0.492 70 F N 2.113 122.131 119.950 0.114 0.000 2.147 70 F HA -0.154 4.372 4.527 -0.001 0.000 0.301 70 F C 2.236 178.088 175.800 0.087 0.000 1.084 70 F CA 0.934 58.975 58.000 0.068 0.000 1.268 70 F CB -0.833 38.148 39.000 -0.032 0.000 1.009 70 F HN 0.050 nan 8.300 nan 0.000 0.486 71 V N -0.841 119.202 119.914 0.215 0.000 2.591 71 V HA -0.128 3.991 4.120 -0.001 0.000 0.249 71 V C 2.402 178.526 176.094 0.050 0.000 1.053 71 V CA 1.361 63.727 62.300 0.110 0.000 1.068 71 V CB -1.134 30.729 31.823 0.066 0.000 0.689 71 V HN 0.329 nan 8.190 nan 0.000 0.462 72 A N -1.689 121.141 122.820 0.016 0.000 2.066 72 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 72 A C 1.949 179.451 177.584 -0.136 0.000 1.157 72 A CA 1.186 53.169 52.037 -0.089 0.000 0.670 72 A CB -0.444 18.459 19.000 -0.163 0.000 0.804 72 A HN 0.617 nan 8.150 nan 0.000 0.453 73 Y N -1.242 119.046 120.300 -0.020 0.000 2.507 73 Y HA 0.434 4.983 4.550 -0.001 0.000 0.263 73 Y C 0.011 175.867 175.900 -0.073 0.000 1.093 73 Y CA -0.082 57.977 58.100 -0.067 0.000 1.285 73 Y CB 0.536 38.904 38.460 -0.152 0.000 1.115 73 Y HN 0.069 nan 8.280 nan 0.000 0.533 74 L N -1.033 120.251 121.223 0.101 0.000 2.482 74 L HA 0.571 4.911 4.340 -0.001 0.000 0.263 74 L C 0.324 177.228 176.870 0.057 0.000 0.957 74 L CA -1.170 53.705 54.840 0.059 0.000 0.836 74 L CB 1.615 43.700 42.059 0.043 0.000 1.324 74 L HN -0.097 nan 8.230 nan 0.000 0.406 75 G N 1.075 109.895 108.800 0.033 0.000 2.716 75 G HA2 0.296 4.256 3.960 -0.001 0.000 0.251 75 G HA3 0.296 4.256 3.960 -0.001 0.000 0.251 75 G C 0.871 175.785 174.900 0.024 0.000 1.224 75 G CA -0.402 44.709 45.100 0.019 0.000 0.891 75 G HN 0.678 nan 8.290 nan 0.000 0.561 76 I N -0.283 120.290 120.570 0.005 0.000 2.439 76 I HA -0.091 4.079 4.170 -0.001 0.000 0.251 76 I C 2.516 178.622 176.117 -0.017 0.000 1.139 76 I CA 0.918 62.218 61.300 -0.001 0.000 1.438 76 I CB -0.236 37.750 38.000 -0.024 0.000 1.085 76 I HN 0.421 nan 8.210 nan 0.000 0.427 77 E N 1.655 121.842 120.200 -0.022 0.000 2.017 77 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 77 E C 2.373 178.953 176.600 -0.032 0.000 0.997 77 E CA 1.689 58.072 56.400 -0.029 0.000 0.804 77 E CB -0.589 29.097 29.700 -0.025 0.000 0.757 77 E HN 0.438 nan 8.360 nan 0.000 0.448 78 A N 0.707 123.516 122.820 -0.019 0.000 1.917 78 A HA -0.235 4.085 4.320 -0.001 0.000 0.219 78 A C 2.333 179.893 177.584 -0.040 0.000 1.182 78 A CA 1.779 53.806 52.037 -0.017 0.000 0.633 78 A CB -0.894 18.108 19.000 0.004 0.000 0.819 78 A HN 0.237 nan 8.150 nan 0.000 0.448 79 I N -0.850 119.698 120.570 -0.036 0.000 2.202 79 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 79 I C 2.441 178.403 176.117 -0.259 0.000 1.091 79 I CA 1.663 62.893 61.300 -0.117 0.000 1.368 79 I CB -0.441 37.560 38.000 0.001 0.000 1.058 79 I HN 0.387 nan 8.210 nan 0.000 0.410 80 E N 0.890 120.998 120.200 -0.153 0.000 2.268 80 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 80 E C 1.654 178.171 176.600 -0.138 0.000 0.995 80 E CA 0.898 57.209 56.400 -0.147 0.000 0.836 80 E CB 0.072 29.726 29.700 -0.077 0.000 0.763 80 E HN 0.535 nan 8.360 nan 0.000 0.491 81 K N -0.297 120.035 120.400 -0.114 0.000 2.373 81 K HA 0.372 4.692 4.320 -0.001 0.000 0.202 81 K C 0.340 176.887 176.600 -0.089 0.000 1.025 81 K CA -0.144 56.092 56.287 -0.085 0.000 1.115 81 K CB 0.807 33.275 32.500 -0.053 0.000 0.858 81 K HN -0.096 nan 8.250 nan 0.000 0.525 82 A N 1.973 124.710 122.820 -0.138 0.000 2.507 82 A HA 0.033 4.353 4.320 -0.001 0.000 0.235 82 A C 0.875 178.419 177.584 -0.068 0.000 1.070 82 A CA -0.073 51.904 52.037 -0.100 0.000 0.768 82 A CB 0.488 19.399 19.000 -0.147 0.000 1.011 82 A HN 0.374 nan 8.150 nan 0.000 0.502 83 K N 0.763 121.165 120.400 0.004 0.000 2.211 83 K HA 0.157 4.476 4.320 -0.001 0.000 0.201 83 K C 1.073 177.716 176.600 0.072 0.000 1.052 83 K CA 0.748 57.051 56.287 0.027 0.000 0.973 83 K CB -0.128 32.393 32.500 0.036 0.000 0.766 83 K HN 0.875 nan 8.250 nan 0.000 0.466 84 A N 1.246 124.152 122.820 0.143 0.000 2.536 84 A HA -0.061 4.259 4.320 -0.001 0.000 0.234 84 A C 0.972 178.730 177.584 0.289 0.000 1.076 84 A CA 0.173 52.350 52.037 0.233 0.000 0.769 84 A CB 0.266 19.466 19.000 0.333 0.000 1.020 84 A HN 0.376 nan 8.150 nan 0.000 0.508 85 R N -0.076 120.566 120.500 0.236 0.000 2.073 85 R HA 0.010 4.350 4.340 -0.001 0.000 0.234 85 R C -0.565 175.925 176.300 0.317 0.000 1.134 85 R CA 1.256 57.477 56.100 0.202 0.000 0.952 85 R CB -0.346 30.027 30.300 0.121 0.000 0.850 85 R HN 0.772 nan 8.270 nan 0.000 0.433 86 F N -1.900 118.066 119.950 0.026 0.000 2.090 86 F HA -0.237 4.289 4.527 -0.001 0.000 0.451 86 F C -0.398 175.426 175.800 0.039 0.000 1.213 86 F CA 0.222 58.238 58.000 0.027 0.000 1.457 86 F CB -0.912 38.090 39.000 0.003 0.000 2.319 86 F HN 0.032 nan 8.300 nan 0.000 0.728 87 F N 4.125 124.081 119.950 0.010 0.000 2.412 87 F HA 0.535 5.062 4.527 -0.001 0.000 0.348 87 F C 0.899 176.735 175.800 0.060 0.000 1.102 87 F CA 0.287 58.294 58.000 0.011 0.000 1.196 87 F CB 1.093 40.063 39.000 -0.050 0.000 1.144 87 F HN 0.983 nan 8.300 nan 0.000 0.541 88 G N 6.274 114.559 108.800 -0.860 0.000 2.505 88 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.191 88 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.191 88 G C 0.227 175.053 174.900 -0.123 0.000 0.542 88 G CA 0.246 45.028 45.100 -0.531 0.000 0.917 88 G HN 1.297 nan 8.290 nan 0.000 0.336 89 N N 0.751 119.381 118.700 -0.116 0.000 1.249 89 N HA -0.320 4.419 4.740 -0.001 0.000 0.100 89 N C 1.226 176.762 175.510 0.045 0.000 0.804 89 N CA 2.308 55.341 53.050 -0.029 0.000 0.834 89 N CB -0.658 37.828 38.487 -0.003 0.000 0.912 89 N HN 1.560 nan 8.380 nan 0.000 0.683 90 R N -1.717 118.837 120.500 0.089 0.000 1.629 90 R HA 0.090 4.429 4.340 -0.001 0.000 0.035 90 R C 1.236 177.578 176.300 0.069 0.000 0.790 90 R CA 0.496 56.638 56.100 0.069 0.000 3.188 90 R CB -0.613 29.647 30.300 -0.067 0.000 0.805 90 R HN 0.433 nan 8.270 nan 0.000 0.563 91 R N -0.078 120.480 120.500 0.096 0.000 2.240 91 R HA 0.147 4.486 4.340 -0.001 0.000 0.203 91 R C 1.502 177.993 176.300 0.318 0.000 1.011 91 R CA 1.132 57.318 56.100 0.143 0.000 1.007 91 R CB -0.226 30.142 30.300 0.114 0.000 0.911 91 R HN 0.120 nan 8.270 nan 0.000 0.468 92 F N 0.910 120.925 119.950 0.108 0.000 2.163 92 F HA -0.031 4.496 4.527 -0.001 0.000 0.297 92 F C 1.322 177.276 175.800 0.257 0.000 1.094 92 F CA 1.081 59.163 58.000 0.137 0.000 1.290 92 F CB -0.341 38.633 39.000 -0.044 0.000 1.017 92 F HN -0.107 nan 8.300 nan 0.000 0.483 93 L N 0.858 122.102 121.223 0.035 0.000 2.151 93 L HA -0.326 4.014 4.340 -0.001 0.000 0.215 93 L C 2.380 179.218 176.870 -0.054 0.000 1.084 93 L CA 2.233 57.022 54.840 -0.085 0.000 0.764 93 L CB -1.024 41.048 42.059 0.021 0.000 0.891 93 L HN 0.262 nan 8.230 nan 0.000 0.435 94 K N -1.626 118.799 120.400 0.040 0.000 2.418 94 K HA -0.128 4.192 4.320 -0.001 0.000 0.195 94 K C 1.517 178.075 176.600 -0.070 0.000 1.035 94 K CA 0.627 56.896 56.287 -0.029 0.000 1.003 94 K CB -0.369 32.090 32.500 -0.070 0.000 0.793 94 K HN 0.197 nan 8.250 nan 0.000 0.494 95 W N 3.359 124.591 121.300 -0.113 0.000 2.611 95 W HA -0.061 4.598 4.660 -0.001 0.000 0.251 95 W C 1.581 178.064 176.519 -0.061 0.000 1.265 95 W CA 1.167 58.483 57.345 -0.048 0.000 1.295 95 W CB 0.146 29.652 29.460 0.076 0.000 1.129 95 W HN 0.423 nan 8.180 nan 0.000 0.630 96 E N -1.578 118.644 120.200 0.038 0.000 2.481 96 E HA 0.027 4.377 4.350 -0.001 0.000 0.198 96 E C 1.270 177.853 176.600 -0.027 0.000 1.027 96 E CA 0.689 57.095 56.400 0.010 0.000 0.900 96 E CB -0.341 29.338 29.700 -0.036 0.000 0.993 96 E HN -0.011 nan 8.360 nan 0.000 0.482 97 T N 0.686 115.200 114.554 -0.065 0.000 2.985 97 T HA -0.035 4.315 4.350 -0.001 0.000 0.266 97 T C 0.912 175.506 174.700 -0.176 0.000 1.076 97 T CA 1.444 63.482 62.100 -0.104 0.000 1.135 97 T CB 0.111 68.918 68.868 -0.103 0.000 0.890 97 T HN 0.446 nan 8.240 nan 0.000 0.480 98 T N -1.648 112.795 114.554 -0.185 0.000 2.906 98 T HA 0.568 4.918 4.350 -0.001 0.000 0.295 98 T C 0.541 175.159 174.700 -0.136 0.000 1.075 98 T CA -0.916 61.027 62.100 -0.261 0.000 1.005 98 T CB 1.040 69.782 68.868 -0.209 0.000 1.136 98 T HN 0.023 nan 8.240 nan 0.000 0.498 99 F N 0.632 120.565 119.950 -0.028 0.000 2.134 99 F HA -0.051 4.476 4.527 -0.001 0.000 0.299 99 F C 2.500 178.285 175.800 -0.024 0.000 1.097 99 F CA 0.927 58.920 58.000 -0.012 0.000 1.264 99 F CB -0.341 38.652 39.000 -0.013 0.000 1.001 99 F HN 0.552 nan 8.300 nan 0.000 0.479 100 E N 0.978 121.260 120.200 0.138 0.000 2.065 100 E HA -0.225 4.125 4.350 -0.001 0.000 0.201 100 E C 2.187 178.774 176.600 -0.023 0.000 1.016 100 E CA 1.440 57.857 56.400 0.029 0.000 0.818 100 E CB -0.809 28.864 29.700 -0.044 0.000 0.749 100 E HN 0.382 nan 8.360 nan 0.000 0.453 101 L N 0.111 121.263 121.223 -0.118 0.000 2.072 101 L HA -0.160 4.179 4.340 -0.001 0.000 0.205 101 L C 2.668 179.632 176.870 0.156 0.000 1.079 101 L CA 1.153 55.865 54.840 -0.213 0.000 0.752 101 L CB -0.393 41.352 42.059 -0.523 0.000 0.906 101 L HN 0.169 nan 8.230 nan 0.000 0.436 102 Q N -0.020 119.872 119.800 0.154 0.000 2.061 102 Q HA -0.226 4.113 4.340 -0.001 0.000 0.204 102 Q C 1.828 177.951 176.000 0.205 0.000 0.984 102 Q CA 1.773 57.706 55.803 0.217 0.000 0.846 102 Q CB 0.059 28.903 28.738 0.176 0.000 0.902 102 Q HN 0.498 nan 8.270 nan 0.000 0.421 103 D N 0.124 120.620 120.400 0.161 0.000 2.084 103 D HA -0.162 4.478 4.640 -0.001 0.000 0.196 103 D C 1.680 178.058 176.300 0.130 0.000 0.985 103 D CA 1.012 55.084 54.000 0.119 0.000 0.826 103 D CB -0.194 40.657 40.800 0.085 0.000 0.978 103 D HN 0.163 nan 8.370 nan 0.000 0.456 104 K N 0.906 121.393 120.400 0.146 0.000 2.034 104 K HA -0.229 4.090 4.320 -0.001 0.000 0.214 104 K C 2.045 178.765 176.600 0.200 0.000 1.051 104 K CA 1.803 58.191 56.287 0.167 0.000 0.931 104 K CB -0.111 32.504 32.500 0.193 0.000 0.715 104 K HN 0.043 nan 8.250 nan 0.000 0.446 105 A N 1.060 124.064 122.820 0.307 0.000 1.858 105 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 105 A C 2.193 179.870 177.584 0.156 0.000 1.190 105 A CA 1.489 53.634 52.037 0.181 0.000 0.617 105 A CB -0.701 18.463 19.000 0.274 0.000 0.827 105 A HN 0.351 nan 8.150 nan 0.000 0.443 106 L N -0.484 120.865 121.223 0.209 0.000 2.079 106 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 106 L C 2.638 179.548 176.870 0.066 0.000 1.081 106 L CA 1.689 56.611 54.840 0.136 0.000 0.752 106 L CB -0.584 41.516 42.059 0.069 0.000 0.896 106 L HN 0.511 nan 8.230 nan 0.000 0.433 107 E N -0.168 120.069 120.200 0.063 0.000 2.047 107 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 107 E C 2.244 178.858 176.600 0.024 0.000 0.987 107 E CA 1.024 57.446 56.400 0.037 0.000 0.799 107 E CB -0.358 29.366 29.700 0.039 0.000 0.752 107 E HN 0.546 nan 8.360 nan 0.000 0.449 108 G N 1.107 109.920 108.800 0.021 0.000 2.470 108 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.220 108 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.220 108 G C 1.496 176.372 174.900 -0.039 0.000 1.121 108 G CA 0.780 45.869 45.100 -0.019 0.000 0.766 108 G HN 0.322 nan 8.290 nan 0.000 0.553 109 A N -0.695 122.118 122.820 -0.011 0.000 2.267 109 A HA 0.498 4.817 4.320 -0.001 0.000 0.213 109 A C 2.013 179.615 177.584 0.031 0.000 1.192 109 A CA 1.178 53.218 52.037 0.004 0.000 0.851 109 A CB -0.214 18.837 19.000 0.086 0.000 0.881 109 A HN 1.504 nan 8.150 nan 0.000 0.494 110 G N -0.470 108.342 108.800 0.020 0.000 2.148 110 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.254 110 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.254 110 G C 0.128 175.023 174.900 -0.010 0.000 0.981 110 G CA 0.296 45.413 45.100 0.028 0.000 0.670 110 G HN 0.493 nan 8.290 nan 0.000 0.528 111 I N 1.798 122.320 120.570 -0.080 0.000 2.471 111 I HA 0.237 4.407 4.170 -0.001 0.000 0.286 111 I C -1.718 174.300 176.117 -0.166 0.000 1.079 111 I CA -1.953 59.175 61.300 -0.286 0.000 1.398 111 I CB 0.865 38.702 38.000 -0.272 0.000 1.403 111 I HN -0.115 nan 8.210 nan 0.000 0.530 112 P HA 0.122 nan 4.420 nan 0.000 0.271 112 P C -0.962 176.341 177.300 0.005 0.000 1.220 112 P CA -0.208 62.885 63.100 -0.012 0.000 0.768 112 P CB 0.454 32.196 31.700 0.070 0.000 0.848 113 R N 1.785 122.290 120.500 0.009 0.000 2.854 113 R HA 0.645 4.984 4.340 -0.001 0.000 0.271 113 R C -0.665 175.650 176.300 0.025 0.000 0.996 113 R CA -1.165 54.936 56.100 0.003 0.000 0.961 113 R CB 0.878 31.172 30.300 -0.011 0.000 1.182 113 R HN 0.227 nan 8.270 nan 0.000 0.479 114 V N -0.557 119.372 119.914 0.025 0.000 2.673 114 V HA 0.091 4.210 4.120 -0.001 0.000 0.303 114 V C 0.399 176.514 176.094 0.034 0.000 1.046 114 V CA -0.510 61.813 62.300 0.037 0.000 1.126 114 V CB 0.304 32.152 31.823 0.042 0.000 0.934 114 V HN 0.956 nan 8.190 nan 0.000 0.487 115 E N 3.800 124.027 120.200 0.045 0.000 2.373 115 E HA 0.437 4.786 4.350 -0.001 0.000 0.267 115 E C -0.610 176.015 176.600 0.042 0.000 1.032 115 E CA -0.849 55.576 56.400 0.040 0.000 0.889 115 E CB 1.352 31.084 29.700 0.052 0.000 0.984 115 E HN 0.575 nan 8.360 nan 0.000 0.425 116 V N 3.022 122.942 119.914 0.010 0.000 2.607 116 V HA 0.233 4.352 4.120 -0.001 0.000 0.289 116 V C -0.053 176.041 176.094 -0.000 0.000 1.053 116 V CA -0.787 61.504 62.300 -0.014 0.000 0.996 116 V CB 1.433 33.217 31.823 -0.065 0.000 0.995 116 V HN 0.575 nan 8.190 nan 0.000 0.476 117 V N 3.461 123.367 119.914 -0.012 0.000 2.443 117 V HA 0.439 4.558 4.120 -0.001 0.000 0.293 117 V C -0.330 175.706 176.094 -0.096 0.000 1.021 117 V CA -0.664 61.604 62.300 -0.053 0.000 0.848 117 V CB 1.710 33.475 31.823 -0.097 0.000 0.998 117 V HN 1.059 nan 8.190 nan 0.000 0.424 118 E N 7.512 127.665 120.200 -0.079 0.000 2.216 118 E HA 0.499 4.849 4.350 -0.001 0.000 0.279 118 E C -2.599 173.944 176.600 -0.094 0.000 0.997 118 E CA -2.306 54.054 56.400 -0.067 0.000 0.817 118 E CB 1.388 31.062 29.700 -0.043 0.000 1.096 118 E HN 0.343 nan 8.360 nan 0.000 0.393 119 P HA -0.181 nan 4.420 nan 0.000 0.090 119 P C -1.035 176.218 177.300 -0.078 0.000 0.629 119 P CA 1.065 64.103 63.100 -0.102 0.000 1.141 119 P CB -0.346 31.321 31.700 -0.054 0.000 1.625 120 E N 0.054 120.195 120.200 -0.099 0.000 4.172 120 E HA 0.004 4.354 4.350 -0.001 0.000 0.197 120 E C 0.474 177.061 176.600 -0.023 0.000 1.088 120 E CA -0.397 55.977 56.400 -0.043 0.000 1.461 120 E CB 0.339 30.024 29.700 -0.025 0.000 1.180 120 E HN 0.376 nan 8.360 nan 0.000 0.419 121 D N 0.876 121.250 120.400 -0.043 0.000 1.786 121 D HA -0.054 4.585 4.640 -0.001 0.000 0.248 121 D C 0.721 177.127 176.300 0.176 0.000 1.113 121 D CA 0.363 54.418 54.000 0.090 0.000 0.933 121 D CB 0.315 41.182 40.800 0.112 0.000 1.398 121 D HN 0.091 nan 8.370 nan 0.000 0.491 122 A N -1.694 121.249 122.820 0.205 0.000 2.683 122 A HA 0.147 4.467 4.320 -0.001 0.000 0.207 122 A C -0.161 177.477 177.584 0.091 0.000 0.945 122 A CA -0.393 51.717 52.037 0.122 0.000 1.233 122 A CB -0.743 18.324 19.000 0.112 0.000 1.227 122 A HN 0.535 nan 8.150 nan 0.000 0.470 123 K N 0.742 121.201 120.400 0.098 0.000 2.510 123 K HA 0.119 4.439 4.320 -0.001 0.000 0.272 123 K C -2.169 174.452 176.600 0.034 0.000 1.025 123 K CA 0.196 56.523 56.287 0.066 0.000 1.134 123 K CB 0.318 32.848 32.500 0.051 0.000 0.827 123 K HN 0.338 nan 8.250 nan 0.000 0.485 124 P HA 0.137 nan 4.420 nan 0.000 0.348 124 P C -0.343 176.948 177.300 -0.015 0.000 1.245 124 P CA -0.156 62.951 63.100 0.010 0.000 0.789 124 P CB 0.521 32.220 31.700 -0.001 0.000 1.739 125 D N -1.405 118.970 120.400 -0.042 0.000 3.061 125 D HA -0.213 4.426 4.640 -0.001 0.000 0.220 125 D C -0.155 176.078 176.300 -0.112 0.000 1.184 125 D CA 1.163 55.117 54.000 -0.076 0.000 0.922 125 D CB -0.467 40.300 40.800 -0.055 0.000 1.119 125 D HN 0.400 nan 8.370 nan 0.000 0.400 126 E N 0.456 120.594 120.200 -0.104 0.000 2.400 126 E HA 0.364 4.714 4.350 -0.001 0.000 0.232 126 E C -0.330 176.068 176.600 -0.337 0.000 0.988 126 E CA -0.755 55.523 56.400 -0.203 0.000 0.823 126 E CB 0.102 29.763 29.700 -0.065 0.000 1.246 126 E HN 0.240 nan 8.360 nan 0.000 0.441 127 L N 1.339 122.326 121.223 -0.394 0.000 2.439 127 L HA 0.556 4.896 4.340 -0.001 0.000 0.261 127 L C -0.472 176.132 176.870 -0.443 0.000 1.153 127 L CA -0.685 53.962 54.840 -0.321 0.000 0.808 127 L CB -0.100 41.715 42.059 -0.405 0.000 1.126 127 L HN 0.200 nan 8.230 nan 0.000 0.460 128 Y N -0.257 120.110 120.300 0.111 0.000 2.581 128 Y HA 0.603 5.152 4.550 -0.001 0.000 0.345 128 Y C -0.814 175.258 175.900 0.287 0.000 1.036 128 Y CA -0.698 57.534 58.100 0.220 0.000 1.042 128 Y CB 1.902 40.434 38.460 0.119 0.000 1.289 128 Y HN 0.510 nan 8.280 nan 0.000 0.471 129 F N 1.662 121.797 119.950 0.309 0.000 2.421 129 F HA 0.700 5.226 4.527 -0.001 0.000 0.337 129 F C -0.906 174.956 175.800 0.103 0.000 1.105 129 F CA -1.043 57.048 58.000 0.150 0.000 1.049 129 F CB 0.935 39.956 39.000 0.035 0.000 1.139 129 F HN 0.141 nan 8.300 nan 0.000 0.479 130 V N 6.808 126.413 119.914 -0.516 0.000 2.357 130 V HA 0.460 4.580 4.120 -0.001 0.000 0.284 130 V C -0.119 175.720 176.094 -0.425 0.000 1.018 130 V CA -0.765 61.344 62.300 -0.318 0.000 0.841 130 V CB 1.212 32.863 31.823 -0.286 0.000 0.991 130 V HN 0.720 nan 8.190 nan 0.000 0.437 131 R N 3.880 124.357 120.500 -0.038 0.000 2.532 131 R HA 0.729 5.068 4.340 -0.001 0.000 0.272 131 R C 0.125 176.590 176.300 0.275 0.000 1.032 131 R CA -0.253 55.941 56.100 0.156 0.000 1.089 131 R CB 0.581 31.117 30.300 0.392 0.000 1.098 131 R HN 0.635 nan 8.270 nan 0.000 0.526 146 G N 0.923 109.532 108.800 -0.319 0.000 2.640 146 G HA2 0.273 4.232 3.960 -0.001 0.000 0.686 146 G HA3 0.273 4.232 3.960 -0.001 0.000 0.686 146 G C -0.728 174.035 174.900 -0.227 0.000 1.229 146 G CA -0.161 44.864 45.100 -0.125 0.000 0.796 146 G HN 0.941 nan 8.290 nan 0.000 0.654 147 S N 0.130 115.846 115.700 0.027 0.000 2.561 147 S HA 0.817 5.287 4.470 -0.001 0.000 0.303 147 S C -0.420 174.220 174.600 0.066 0.000 1.110 147 S CA -0.375 57.884 58.200 0.098 0.000 1.034 147 S CB 2.686 66.087 63.200 0.336 0.000 1.010 147 S HN 1.009 nan 8.310 nan 0.000 0.482 148 E N 2.165 122.401 120.200 0.059 0.000 2.264 148 E HA 0.703 5.053 4.350 -0.001 0.000 0.260 148 E C -0.545 176.091 176.600 0.061 0.000 0.961 148 E CA -0.923 55.500 56.400 0.038 0.000 0.834 148 E CB 1.111 30.820 29.700 0.014 0.000 1.230 148 E HN 0.718 nan 8.360 nan 0.000 0.412 149 L N 0.659 121.903 121.223 0.035 0.000 2.884 149 L HA 0.266 4.605 4.340 -0.001 0.000 0.199 149 L C 2.003 178.923 176.870 0.084 0.000 1.828 149 L CA -0.806 54.052 54.840 0.030 0.000 2.124 149 L CB -0.497 41.553 42.059 -0.015 0.000 2.736 149 L HN 0.687 nan 8.230 nan 0.000 0.592 150 E N 1.663 121.897 120.200 0.056 0.000 2.028 150 E HA -0.340 4.010 4.350 -0.001 0.000 0.217 150 E C 1.358 177.987 176.600 0.048 0.000 1.039 150 E CA 2.185 58.624 56.400 0.065 0.000 0.882 150 E CB -1.218 28.502 29.700 0.034 0.000 0.794 150 E HN 0.755 nan 8.360 nan 0.000 0.488 151 E N 1.688 121.902 120.200 0.023 0.000 2.360 151 E HA -0.403 3.947 4.350 -0.001 0.000 0.251 151 E C 1.589 178.190 176.600 0.001 0.000 1.042 151 E CA 2.478 58.883 56.400 0.008 0.000 1.063 151 E CB -0.695 29.005 29.700 0.000 0.000 0.970 151 E HN 0.369 nan 8.360 nan 0.000 0.513 152 R N -0.680 119.819 120.500 -0.003 0.000 3.884 152 R HA -0.212 4.127 4.340 -0.001 0.000 0.464 152 R C 1.317 177.592 176.300 -0.043 0.000 0.963 152 R CA 1.440 57.523 56.100 -0.027 0.000 1.408 152 R CB -2.082 28.195 30.300 -0.038 0.000 2.054 152 R HN 0.368 nan 8.270 nan 0.000 0.522 153 L N 0.593 121.799 121.223 -0.029 0.000 1.929 153 L HA -0.213 4.127 4.340 -0.001 0.000 0.229 153 L C 1.703 178.548 176.870 -0.041 0.000 1.086 153 L CA 2.429 57.252 54.840 -0.028 0.000 0.798 153 L CB -1.219 40.829 42.059 -0.019 0.000 0.898 153 L HN 0.519 nan 8.230 nan 0.000 0.436 160 Y N -0.454 119.975 120.300 0.215 0.000 2.853 160 Y HA 0.845 5.394 4.550 -0.001 0.000 0.326 160 Y C -1.195 174.813 175.900 0.179 0.000 1.384 160 Y CA -1.214 57.048 58.100 0.270 0.000 1.077 160 Y CB 1.328 39.849 38.460 0.102 0.000 1.395 160 Y HN 0.630 nan 8.280 nan 0.000 0.451 161 R N 0.893 121.596 120.500 0.338 0.000 2.663 161 R HA 0.733 5.073 4.340 -0.001 0.000 0.267 161 R C -2.498 173.871 176.300 0.114 0.000 1.038 161 R CA -0.798 55.289 56.100 -0.022 0.000 0.886 161 R CB 2.461 32.354 30.300 -0.678 0.000 1.249 161 R HN 0.717 nan 8.270 nan 0.000 0.463 162 V N 2.771 122.723 119.914 0.062 0.000 2.417 162 V HA 0.463 4.582 4.120 -0.001 0.000 0.291 162 V C -0.371 175.773 176.094 0.082 0.000 1.024 162 V CA -0.611 61.727 62.300 0.063 0.000 0.861 162 V CB 1.546 33.363 31.823 -0.010 0.000 0.985 162 V HN 0.768 nan 8.190 nan 0.000 0.436 163 E N 2.380 122.701 120.200 0.202 0.000 2.277 163 E HA 0.582 4.931 4.350 -0.001 0.000 0.266 163 E C -0.839 175.987 176.600 0.377 0.000 0.901 163 E CA -1.350 55.190 56.400 0.234 0.000 0.782 163 E CB 2.297 32.123 29.700 0.211 0.000 1.228 163 E HN 0.482 nan 8.360 nan 0.000 0.424 164 R N 1.297 121.984 120.500 0.313 0.000 2.522 164 R HA 0.044 4.383 4.340 -0.001 0.000 0.284 164 R C -1.070 175.362 176.300 0.220 0.000 1.032 164 R CA 0.036 56.316 56.100 0.300 0.000 1.049 164 R CB -0.093 30.316 30.300 0.183 0.000 0.956 164 R HN 0.475 nan 8.270 nan 0.000 0.422 165 F N 5.763 125.719 119.950 0.009 0.000 2.495 165 F HA 0.322 4.849 4.527 -0.001 0.000 0.365 165 F C -0.292 175.516 175.800 0.012 0.000 1.090 165 F CA 0.028 58.039 58.000 0.018 0.000 1.235 165 F CB 0.407 39.379 39.000 -0.046 0.000 1.119 165 F HN 0.411 nan 8.300 nan 0.000 0.562 166 I N 7.976 128.277 120.570 -0.449 0.000 2.439 166 I HA 0.314 4.484 4.170 -0.001 0.000 0.285 166 I C -2.472 173.456 176.117 -0.316 0.000 1.021 166 I CA -1.927 59.240 61.300 -0.221 0.000 1.091 166 I CB 1.796 39.728 38.000 -0.114 0.000 1.242 166 I HN 0.450 nan 8.210 nan 0.000 0.439 167 P HA 0.575 nan 4.420 nan 0.000 0.294 167 P C -0.365 176.961 177.300 0.044 0.000 1.294 167 P CA -0.468 62.663 63.100 0.053 0.000 0.827 167 P CB 1.620 33.468 31.700 0.245 0.000 0.992 168 G N 1.477 110.334 108.800 0.096 0.000 2.273 168 G HA2 0.153 4.112 3.960 -0.001 0.000 0.208 168 G HA3 0.153 4.112 3.960 -0.001 0.000 0.208 168 G C -0.571 174.335 174.900 0.009 0.000 1.779 168 G CA -0.561 44.559 45.100 0.034 0.000 1.173 168 G HN 0.633 nan 8.290 nan 0.000 0.616 169 V N 1.285 121.275 119.914 0.126 0.000 4.008 169 V HA -0.256 3.864 4.120 -0.001 0.000 0.532 169 V C -0.394 175.711 176.094 0.018 0.000 0.752 169 V CA 0.856 63.247 62.300 0.151 0.000 2.061 169 V CB -0.250 31.651 31.823 0.130 0.000 2.417 169 V HN 1.136 nan 8.190 nan 0.000 0.518 170 Y N 6.860 127.230 120.300 0.118 0.000 2.342 170 Y HA 0.674 5.224 4.550 -0.001 0.000 0.338 170 Y C 0.525 176.470 175.900 0.075 0.000 0.965 170 Y CA -0.619 57.523 58.100 0.070 0.000 1.159 170 Y CB 1.500 40.020 38.460 0.100 0.000 1.157 170 Y HN 0.601 nan 8.280 nan 0.000 0.486 171 L N 4.582 125.772 121.223 -0.056 0.000 2.317 171 L HA 0.464 4.803 4.340 -0.001 0.000 0.281 171 L C -1.289 175.384 176.870 -0.328 0.000 1.024 171 L CA -1.016 53.813 54.840 -0.019 0.000 0.810 171 L CB 1.183 43.283 42.059 0.068 0.000 1.240 171 L HN 0.489 nan 8.230 nan 0.000 0.427 172 Y N 2.118 122.402 120.300 -0.027 0.000 2.464 172 Y HA 0.385 4.935 4.550 -0.001 0.000 0.326 172 Y C -0.088 175.550 175.900 -0.437 0.000 0.969 172 Y CA -0.944 57.056 58.100 -0.166 0.000 1.270 172 Y CB 1.323 39.646 38.460 -0.228 0.000 1.103 172 Y HN 0.165 nan 8.280 nan 0.000 0.491 173 V N 4.244 123.997 119.914 -0.268 0.000 2.461 173 V HA 0.173 4.292 4.120 -0.001 0.000 0.275 173 V C 0.087 175.764 176.094 -0.694 0.000 1.047 173 V CA -0.661 61.355 62.300 -0.472 0.000 0.955 173 V CB -0.026 31.604 31.823 -0.322 0.000 0.988 173 V HN 0.620 nan 8.190 nan 0.000 0.471 174 H N 4.813 123.629 119.070 -0.425 0.000 2.467 174 H HA 0.563 5.119 4.556 -0.001 0.000 0.326 174 H C -0.818 174.168 175.328 -0.570 0.000 1.094 174 H CA -0.288 55.550 56.048 -0.351 0.000 1.253 174 H CB 1.278 30.912 29.762 -0.213 0.000 1.439 174 H HN 0.504 nan 8.280 nan 0.000 0.479 175 F N 1.414 121.225 119.950 -0.231 0.000 2.611 175 F HA 0.391 4.918 4.527 -0.001 0.000 0.324 175 F C -0.566 175.248 175.800 0.024 0.000 1.061 175 F CA -0.991 56.833 58.000 -0.293 0.000 0.954 175 F CB 2.226 40.617 39.000 -1.014 0.000 1.301 175 F HN 0.358 nan 8.300 nan 0.000 0.482 176 F N 2.716 122.858 119.950 0.320 0.000 2.941 176 F HA 0.330 4.857 4.527 -0.001 0.000 0.359 176 F C -1.655 174.374 175.800 0.382 0.000 1.231 176 F CA -0.801 57.408 58.000 0.349 0.000 1.089 176 F CB 0.579 39.704 39.000 0.209 0.000 1.407 176 F HN 0.396 nan 8.300 nan 0.000 0.538 177 Y N 5.295 125.716 120.300 0.201 0.000 2.336 177 Y HA 0.517 5.066 4.550 -0.001 0.000 0.335 177 Y C -0.319 175.575 175.900 -0.010 0.000 1.046 177 Y CA -0.613 57.575 58.100 0.145 0.000 1.198 177 Y CB 1.076 39.567 38.460 0.053 0.000 1.182 177 Y HN 0.519 nan 8.280 nan 0.000 0.502 178 S N 6.676 121.949 115.700 -0.712 0.000 2.498 178 S HA 0.472 4.942 4.470 -0.001 0.000 0.317 178 S C -2.580 171.648 174.600 -0.620 0.000 1.090 178 S CA -1.528 56.447 58.200 -0.374 0.000 1.089 178 S CB 2.287 65.615 63.200 0.214 0.000 0.997 178 S HN 0.532 nan 8.310 nan 0.000 0.470 179 P HA 0.012 nan 4.420 nan 0.000 0.217 179 P C 1.460 178.727 177.300 -0.054 0.000 1.154 179 P CA 0.426 63.431 63.100 -0.157 0.000 0.841 179 P CB 0.014 31.684 31.700 -0.050 0.000 0.788 180 I N -1.210 119.364 120.570 0.006 0.000 2.315 180 I HA -0.185 3.985 4.170 -0.001 0.000 0.251 180 I C 1.882 178.032 176.117 0.055 0.000 1.125 180 I CA 1.834 63.170 61.300 0.059 0.000 1.392 180 I CB -1.291 36.781 38.000 0.120 0.000 1.065 180 I HN 0.056 nan 8.210 nan 0.000 0.424 181 L N -0.618 120.626 121.223 0.034 0.000 2.731 181 L HA 0.191 4.531 4.340 -0.001 0.000 0.240 181 L C 0.296 177.169 176.870 0.005 0.000 1.120 181 L CA 0.041 54.902 54.840 0.035 0.000 0.913 181 L CB -0.008 42.090 42.059 0.065 0.000 1.213 181 L HN 0.162 nan 8.230 nan 0.000 0.515 182 E N 1.808 121.973 120.200 -0.057 0.000 2.297 182 E HA -0.233 4.117 4.350 -0.001 0.000 0.228 182 E C -0.016 176.645 176.600 0.102 0.000 1.213 182 E CA 0.351 56.759 56.400 0.014 0.000 0.712 182 E CB -1.168 28.584 29.700 0.087 0.000 1.202 182 E HN 0.630 nan 8.360 nan 0.000 0.376 183 R N -0.630 119.868 120.500 -0.003 0.000 2.707 183 R HA 0.648 4.988 4.340 -0.001 0.000 0.272 183 R C -1.298 175.151 176.300 0.249 0.000 1.011 183 R CA -1.158 55.054 56.100 0.187 0.000 0.893 183 R CB 1.088 31.471 30.300 0.139 0.000 1.233 183 R HN 0.007 nan 8.270 nan 0.000 0.464 184 L N 1.267 122.751 121.223 0.434 0.000 2.264 184 L HA 0.433 4.772 4.340 -0.001 0.000 0.289 184 L C -0.894 176.223 176.870 0.413 0.000 1.044 184 L CA 0.148 55.289 54.840 0.501 0.000 0.807 184 L CB 1.327 43.640 42.059 0.424 0.000 1.192 184 L HN 0.726 nan 8.230 nan 0.000 0.425 185 E N 4.741 125.124 120.200 0.306 0.000 2.158 185 E HA 0.319 4.669 4.350 -0.001 0.000 0.271 185 E C -1.292 175.489 176.600 0.302 0.000 0.911 185 E CA -0.849 55.540 56.400 -0.018 0.000 0.767 185 E CB 1.864 31.322 29.700 -0.404 0.000 1.120 185 E HN 0.409 nan 8.360 nan 0.000 0.405 186 L N 5.768 127.204 121.223 0.354 0.000 2.282 186 L HA 0.228 4.568 4.340 -0.001 0.000 0.287 186 L C -0.407 176.569 176.870 0.177 0.000 1.075 186 L CA 0.305 55.243 54.840 0.163 0.000 0.839 186 L CB 0.102 42.270 42.059 0.181 0.000 1.219 186 L HN 0.756 nan 8.230 nan 0.000 0.434 187 L N 4.721 125.999 121.223 0.091 0.000 2.640 187 L HA 0.499 4.839 4.340 -0.001 0.000 0.230 187 L C 0.817 177.677 176.870 -0.016 0.000 1.123 187 L CA 0.188 55.117 54.840 0.148 0.000 0.900 187 L CB 0.085 42.208 42.059 0.107 0.000 1.146 187 L HN 0.801 nan 8.230 nan 0.000 0.484 188 G N -0.650 108.062 108.800 -0.146 0.000 2.325 188 G HA2 0.403 4.362 3.960 -0.001 0.000 0.297 188 G HA3 0.403 4.362 3.960 -0.001 0.000 0.297 188 G C -1.955 172.690 174.900 -0.426 0.000 1.448 188 G CA -0.535 44.192 45.100 -0.620 0.000 0.838 188 G HN -0.321 nan 8.290 nan 0.000 0.579 189 V N 0.840 120.495 119.914 -0.432 0.000 2.569 189 V HA 0.575 4.695 4.120 -0.001 0.000 0.301 189 V C -0.693 175.435 176.094 0.056 0.000 1.044 189 V CA -0.555 61.649 62.300 -0.160 0.000 0.874 189 V CB 1.654 33.435 31.823 -0.071 0.000 1.002 189 V HN 0.996 nan 8.190 nan 0.000 0.424 190 D N 2.908 123.422 120.400 0.189 0.000 2.326 190 D HA 0.614 5.254 4.640 -0.001 0.000 0.251 190 D C -0.608 175.875 176.300 0.305 0.000 1.023 190 D CA -0.377 53.833 54.000 0.349 0.000 0.966 190 D CB 2.047 43.166 40.800 0.532 0.000 1.156 190 D HN 0.703 nan 8.370 nan 0.000 0.494 191 E N 1.304 121.636 120.200 0.221 0.000 2.260 191 E HA 0.278 4.628 4.350 -0.001 0.000 0.266 191 E C -0.735 175.908 176.600 0.072 0.000 0.887 191 E CA -0.952 55.578 56.400 0.216 0.000 0.777 191 E CB 0.808 30.611 29.700 0.172 0.000 1.205 191 E HN 0.301 nan 8.360 nan 0.000 0.414 192 R N 2.048 122.547 120.500 -0.002 0.000 2.594 192 R HA 0.264 4.603 4.340 -0.001 0.000 0.272 192 R C -0.458 175.836 176.300 -0.011 0.000 1.074 192 R CA -0.467 55.571 56.100 -0.102 0.000 1.105 192 R CB 1.033 31.210 30.300 -0.205 0.000 1.008 192 R HN 0.277 nan 8.270 nan 0.000 0.472 193 V N 5.045 124.941 119.914 -0.031 0.000 2.318 193 V HA 0.182 4.302 4.120 -0.001 0.000 0.271 193 V C 0.024 176.105 176.094 -0.021 0.000 1.030 193 V CA -0.576 61.716 62.300 -0.013 0.000 0.844 193 V CB 0.965 32.776 31.823 -0.019 0.000 1.015 193 V HN 0.408 nan 8.190 nan 0.000 0.460 194 L N 4.818 126.032 121.223 -0.016 0.000 2.358 194 L HA 0.517 4.857 4.340 -0.001 0.000 0.268 194 L C 1.222 178.058 176.870 -0.058 0.000 1.032 194 L CA -0.114 54.707 54.840 -0.033 0.000 0.805 194 L CB 1.405 43.441 42.059 -0.038 0.000 1.253 194 L HN 0.657 nan 8.230 nan 0.000 0.452 195 I N -1.054 119.471 120.570 -0.074 0.000 3.291 195 I HA 0.062 4.232 4.170 -0.001 0.000 0.279 195 I C 1.468 177.517 176.117 -0.114 0.000 1.294 195 I CA 0.817 62.074 61.300 -0.072 0.000 1.428 195 I CB -0.146 37.821 38.000 -0.055 0.000 1.070 195 I HN 0.582 nan 8.210 nan 0.000 0.478 196 A N 1.144 123.847 122.820 -0.195 0.000 2.263 196 A HA -0.018 4.302 4.320 -0.001 0.000 0.205 196 A C 0.812 178.312 177.584 -0.139 0.000 1.226 196 A CA 0.541 52.417 52.037 -0.268 0.000 0.810 196 A CB -0.757 17.897 19.000 -0.577 0.000 0.784 196 A HN 0.487 nan 8.150 nan 0.000 0.486 197 D N -0.937 119.415 120.400 -0.079 0.000 2.312 197 D HA 0.382 5.022 4.640 -0.001 0.000 0.290 197 D C 1.705 177.991 176.300 -0.024 0.000 1.170 197 D CA 0.826 54.805 54.000 -0.034 0.000 1.085 197 D CB -0.472 40.320 40.800 -0.014 0.000 1.154 197 D HN 0.294 nan 8.370 nan 0.000 0.535 198 G N -0.066 108.736 108.800 0.002 0.000 2.230 198 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.270 198 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.270 198 G C 0.988 175.901 174.900 0.021 0.000 0.987 198 G CA 1.144 46.256 45.100 0.021 0.000 0.664 198 G HN 0.312 nan 8.290 nan 0.000 0.539 199 N N -0.387 118.307 118.700 -0.010 0.000 2.348 199 N HA 0.372 5.111 4.740 -0.001 0.000 0.183 199 N C 2.324 177.821 175.510 -0.021 0.000 1.094 199 N CA 1.082 54.103 53.050 -0.048 0.000 0.885 199 N CB -0.281 38.162 38.487 -0.074 0.000 1.065 199 N HN 0.484 nan 8.380 nan 0.000 0.472 200 A N 1.696 124.524 122.820 0.013 0.000 1.902 200 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 200 A C 2.134 179.761 177.584 0.072 0.000 1.181 200 A CA 1.090 53.148 52.037 0.036 0.000 0.623 200 A CB -0.137 18.887 19.000 0.039 0.000 0.818 200 A HN 0.089 nan 8.150 nan 0.000 0.443 201 R N -2.399 118.158 120.500 0.096 0.000 2.057 201 R HA -0.040 4.300 4.340 -0.001 0.000 0.229 201 R C 0.431 176.906 176.300 0.292 0.000 1.136 201 R CA 0.917 57.108 56.100 0.152 0.000 0.952 201 R CB -0.298 30.080 30.300 0.131 0.000 0.848 201 R HN 0.759 nan 8.270 nan 0.000 0.430 202 W N 2.899 124.203 121.300 0.006 0.000 2.957 202 W HA 0.264 4.923 4.660 -0.001 0.000 0.327 202 W C -2.953 173.569 176.519 0.005 0.000 1.039 202 W CA -1.970 55.379 57.345 0.006 0.000 1.257 202 W CB 1.791 31.253 29.460 0.003 0.000 1.238 202 W HN -0.138 nan 8.180 nan 0.000 0.406 203 P HA 0.038 nan 4.420 nan 0.000 0.268 203 P C -0.082 176.867 177.300 -0.583 0.000 1.204 203 P CA 0.357 63.150 63.100 -0.511 0.000 0.768 203 P CB 2.480 33.902 31.700 -0.464 0.000 0.842 204 V N 2.984 122.733 119.914 -0.276 0.000 3.449 204 V HA 0.191 4.311 4.120 -0.001 0.000 0.208 204 V C 0.668 176.698 176.094 -0.108 0.000 1.269 204 V CA 1.023 63.224 62.300 -0.164 0.000 1.301 204 V CB -0.350 31.443 31.823 -0.050 0.000 1.306 204 V HN 0.638 nan 8.190 nan 0.000 0.531 205 K N 0.196 120.549 120.400 -0.079 0.000 2.555 205 K HA 0.565 4.884 4.320 -0.001 0.000 0.279 205 K C -3.312 173.263 176.600 -0.043 0.000 0.986 205 K CA -1.887 54.368 56.287 -0.053 0.000 0.880 205 K CB 1.454 33.936 32.500 -0.030 0.000 1.474 205 K HN -0.063 nan 8.250 nan 0.000 0.433 206 P HA 0.036 nan 4.420 nan 0.000 0.262 206 P C -1.066 176.226 177.300 -0.012 0.000 1.199 206 P CA -0.132 62.975 63.100 0.011 0.000 0.763 206 P CB 0.219 31.950 31.700 0.051 0.000 0.790 207 L N 6.858 128.039 121.223 -0.072 0.000 2.331 207 L HA 0.591 4.931 4.340 -0.001 0.000 0.268 207 L C -2.052 174.720 176.870 -0.162 0.000 1.015 207 L CA -2.480 52.293 54.840 -0.111 0.000 0.807 207 L CB 0.085 42.056 42.059 -0.147 0.000 1.293 207 L HN 0.232 nan 8.230 nan 0.000 0.451 208 P HA 0.107 nan 4.420 nan 0.000 0.271 208 P C -0.746 176.481 177.300 -0.121 0.000 1.218 208 P CA 0.123 63.214 63.100 -0.015 0.000 0.780 208 P CB 0.198 31.903 31.700 0.009 0.000 0.901 209 Y N -0.416 119.928 120.300 0.073 0.000 2.645 209 Y HA 0.109 4.659 4.550 -0.001 0.000 0.307 209 Y C 0.809 176.741 175.900 0.053 0.000 1.151 209 Y CA 0.012 58.159 58.100 0.078 0.000 1.291 209 Y CB -0.815 37.735 38.460 0.149 0.000 1.135 209 Y HN 0.176 nan 8.280 nan 0.000 0.523 210 T N 2.813 117.434 114.554 0.111 0.000 2.888 210 T HA 0.177 4.527 4.350 -0.001 0.000 0.301 210 T C 0.381 175.102 174.700 0.034 0.000 1.001 210 T CA -0.372 61.771 62.100 0.073 0.000 1.147 210 T CB 0.107 69.000 68.868 0.042 0.000 0.931 210 T HN 0.319 nan 8.240 nan 0.000 0.541 211 I N 1.688 122.273 120.570 0.025 0.000 2.575 211 I HA 0.312 4.481 4.170 -0.001 0.000 0.285 211 I C 0.642 176.747 176.117 -0.021 0.000 1.085 211 I CA -0.238 61.054 61.300 -0.013 0.000 1.403 211 I CB 0.820 38.791 38.000 -0.047 0.000 1.409 211 I HN 0.381 nan 8.210 nan 0.000 0.557 212 V N 4.469 124.364 119.914 -0.032 0.000 3.048 212 V HA 0.547 4.666 4.120 -0.001 0.000 0.241 212 V C 1.084 177.150 176.094 -0.047 0.000 1.129 212 V CA 0.729 63.008 62.300 -0.035 0.000 1.128 212 V CB -0.365 31.439 31.823 -0.032 0.000 0.849 212 V HN 1.102 nan 8.190 nan 0.000 0.475 213 G N -0.483 108.286 108.800 -0.053 0.000 2.634 213 G HA2 0.454 4.414 3.960 -0.001 0.000 0.309 213 G HA3 0.454 4.414 3.960 -0.001 0.000 0.309 213 G C -2.060 172.800 174.900 -0.068 0.000 1.299 213 G CA -0.576 44.487 45.100 -0.062 0.000 0.798 213 G HN 0.090 nan 8.290 nan 0.000 0.490 214 N N 0.077 118.740 118.700 -0.062 0.000 2.264 214 N HA 0.443 5.183 4.740 -0.001 0.000 0.288 214 N C -1.232 174.261 175.510 -0.028 0.000 1.094 214 N CA -0.631 52.389 53.050 -0.050 0.000 0.817 214 N CB 2.860 41.315 38.487 -0.054 0.000 1.604 214 N HN 0.387 nan 8.380 nan 0.000 0.473 215 R N 0.734 121.239 120.500 0.008 0.000 2.387 215 R HA 0.557 4.896 4.340 -0.001 0.000 0.314 215 R C -0.328 176.004 176.300 0.053 0.000 0.958 215 R CA -0.717 55.393 56.100 0.018 0.000 0.846 215 R CB 1.756 32.079 30.300 0.037 0.000 1.147 215 R HN 0.570 nan 8.270 nan 0.000 0.447 216 A N 4.392 127.213 122.820 0.002 0.000 2.450 216 A HA 0.334 4.654 4.320 -0.001 0.000 0.255 216 A C -0.041 177.602 177.584 0.098 0.000 1.096 216 A CA -0.228 51.836 52.037 0.044 0.000 0.778 216 A CB 0.185 19.107 19.000 -0.129 0.000 1.031 216 A HN 0.834 nan 8.150 nan 0.000 0.494 217 I N 1.723 122.375 120.570 0.137 0.000 2.533 217 I HA 0.663 4.832 4.170 -0.001 0.000 0.290 217 I C -0.014 176.157 176.117 0.090 0.000 1.056 217 I CA -0.893 60.471 61.300 0.107 0.000 1.057 217 I CB 1.899 39.961 38.000 0.104 0.000 1.240 217 I HN 0.650 nan 8.210 nan 0.000 0.423 218 A N 7.870 130.771 122.820 0.135 0.000 2.391 218 A HA 0.435 4.754 4.320 -0.001 0.000 0.316 218 A C -0.541 177.145 177.584 0.169 0.000 1.381 218 A CA -0.434 51.727 52.037 0.205 0.000 0.998 218 A CB 0.123 19.320 19.000 0.328 0.000 1.147 218 A HN 0.725 nan 8.150 nan 0.000 0.545 219 L N 2.370 123.688 121.223 0.157 0.000 2.461 219 L HA 0.141 4.481 4.340 -0.001 0.000 0.272 219 L C 1.187 178.108 176.870 0.084 0.000 1.197 219 L CA 0.108 55.003 54.840 0.093 0.000 0.836 219 L CB 0.370 42.473 42.059 0.073 0.000 1.105 219 L HN 0.732 nan 8.230 nan 0.000 0.477 220 R N 3.443 123.955 120.500 0.020 0.000 2.480 220 R HA -0.077 4.262 4.340 -0.001 0.000 0.303 220 R C 1.111 177.415 176.300 0.006 0.000 0.985 220 R CA 0.413 56.520 56.100 0.013 0.000 1.051 220 R CB 0.285 30.569 30.300 -0.027 0.000 0.935 220 R HN 0.898 nan 8.270 nan 0.000 0.410 221 E N 2.179 122.394 120.200 0.024 0.000 2.187 221 E HA -0.244 4.105 4.350 -0.001 0.000 0.199 221 E C 1.329 177.914 176.600 -0.024 0.000 1.004 221 E CA 1.953 58.351 56.400 -0.003 0.000 0.813 221 E CB 0.105 29.810 29.700 0.009 0.000 0.736 221 E HN 0.784 nan 8.360 nan 0.000 0.468 222 S N -0.353 115.336 115.700 -0.018 0.000 2.500 222 S HA -0.087 4.382 4.470 -0.001 0.000 0.239 222 S C 1.723 176.310 174.600 -0.022 0.000 0.989 222 S CA 0.645 58.833 58.200 -0.020 0.000 0.951 222 S CB -0.198 62.993 63.200 -0.014 0.000 0.759 222 S HN 0.313 nan 8.310 nan 0.000 0.523 223 L N -0.056 121.149 121.223 -0.029 0.000 2.463 223 L HA 0.304 4.643 4.340 -0.001 0.000 0.219 223 L C 2.228 179.114 176.870 0.026 0.000 1.088 223 L CA 0.097 54.937 54.840 -0.000 0.000 0.849 223 L CB -0.372 41.652 42.059 -0.058 0.000 1.012 223 L HN 0.248 nan 8.230 nan 0.000 0.468 224 L N 0.447 121.660 121.223 -0.017 0.000 2.012 224 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 224 L C -0.127 176.748 176.870 0.007 0.000 1.073 224 L CA 1.555 56.377 54.840 -0.030 0.000 0.748 224 L CB -1.795 40.202 42.059 -0.104 0.000 0.891 224 L HN 0.209 nan 8.230 nan 0.000 0.431 225 P HA -0.214 nan 4.420 nan 0.000 0.215 225 P C 1.640 178.958 177.300 0.031 0.000 1.157 225 P CA 1.217 64.335 63.100 0.031 0.000 0.874 225 P CB -0.034 31.664 31.700 -0.004 0.000 0.790 226 Q N -0.581 119.186 119.800 -0.055 0.000 2.096 226 Q HA -0.147 4.193 4.340 -0.001 0.000 0.204 226 Q C 2.160 177.922 176.000 -0.397 0.000 0.982 226 Q CA 1.484 57.149 55.803 -0.230 0.000 0.850 226 Q CB -0.851 27.806 28.738 -0.135 0.000 0.901 226 Q HN 0.306 nan 8.270 nan 0.000 0.422 227 L N -0.778 120.337 121.223 -0.180 0.000 2.093 227 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 227 L C 2.384 179.393 176.870 0.233 0.000 1.085 227 L CA 1.097 55.902 54.840 -0.058 0.000 0.755 227 L CB -0.611 41.409 42.059 -0.065 0.000 0.904 227 L HN 0.231 nan 8.230 nan 0.000 0.435 228 Y N 1.246 121.612 120.300 0.110 0.000 2.181 228 Y HA -0.284 4.265 4.550 -0.001 0.000 0.288 228 Y C 2.286 178.222 175.900 0.059 0.000 1.146 228 Y CA 1.623 59.827 58.100 0.173 0.000 1.164 228 Y CB -0.260 38.269 38.460 0.115 0.000 0.982 228 Y HN 0.232 nan 8.280 nan 0.000 0.515 229 D N -0.697 119.666 120.400 -0.062 0.000 2.097 229 D HA -0.247 4.392 4.640 -0.001 0.000 0.195 229 D C 2.224 178.491 176.300 -0.054 0.000 0.989 229 D CA 1.880 55.793 54.000 -0.144 0.000 0.827 229 D CB -0.838 39.882 40.800 -0.134 0.000 0.966 229 D HN 0.519 nan 8.370 nan 0.000 0.456 230 Y N 1.120 121.408 120.300 -0.019 0.000 2.181 230 Y HA -0.162 4.387 4.550 -0.001 0.000 0.288 230 Y C 2.745 178.617 175.900 -0.047 0.000 1.146 230 Y CA 0.625 58.737 58.100 0.021 0.000 1.164 230 Y CB -0.303 38.223 38.460 0.109 0.000 0.982 230 Y HN 0.019 nan 8.280 nan 0.000 0.515 231 G N 0.198 108.973 108.800 -0.042 0.000 2.421 231 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.216 231 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.216 231 G C 1.615 176.359 174.900 -0.260 0.000 1.171 231 G CA 0.814 45.652 45.100 -0.437 0.000 0.775 231 G HN 0.284 nan 8.290 nan 0.000 0.543 232 L N 0.578 121.590 121.223 -0.351 0.000 2.012 232 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 232 L C 3.445 180.193 176.870 -0.204 0.000 1.073 232 L CA 1.220 55.864 54.840 -0.326 0.000 0.748 232 L CB -0.391 41.417 42.059 -0.418 0.000 0.891 232 L HN 0.340 nan 8.230 nan 0.000 0.431 233 A N -0.566 122.189 122.820 -0.109 0.000 1.933 233 A HA -0.287 4.033 4.320 -0.001 0.000 0.218 233 A C 2.125 179.656 177.584 -0.089 0.000 1.175 233 A CA 1.579 53.577 52.037 -0.065 0.000 0.628 233 A CB -0.838 18.183 19.000 0.035 0.000 0.814 233 A HN 0.416 nan 8.150 nan 0.000 0.444 234 F N 0.679 120.512 119.950 -0.194 0.000 2.102 234 F HA -0.159 4.367 4.527 -0.001 0.000 0.298 234 F C 2.280 177.827 175.800 -0.422 0.000 1.105 234 F CA 1.916 59.764 58.000 -0.254 0.000 1.239 234 F CB -0.293 38.599 39.000 -0.181 0.000 0.991 234 F HN 0.034 nan 8.300 nan 0.000 0.474 235 V N 1.200 120.872 119.914 -0.403 0.000 2.343 235 V HA -0.303 3.816 4.120 -0.001 0.000 0.247 235 V C 2.602 178.340 176.094 -0.593 0.000 1.051 235 V CA 1.919 63.843 62.300 -0.627 0.000 1.036 235 V CB -0.700 30.764 31.823 -0.598 0.000 0.654 235 V HN 0.243 nan 8.190 nan 0.000 0.451 236 R N 0.729 120.969 120.500 -0.433 0.000 2.082 236 R HA -0.084 4.255 4.340 -0.001 0.000 0.234 236 R C 1.757 177.831 176.300 -0.378 0.000 1.136 236 R CA 1.667 57.555 56.100 -0.354 0.000 0.935 236 R CB -1.513 28.642 30.300 -0.243 0.000 0.842 236 R HN 0.678 nan 8.270 nan 0.000 0.430 240 E N 0.781 120.792 120.200 -0.316 0.000 2.052 240 E HA 0.024 4.373 4.350 -0.001 0.000 0.192 240 E C 1.554 178.027 176.600 -0.211 0.000 0.958 240 E CA 0.614 56.880 56.400 -0.225 0.000 0.835 240 E CB -0.051 29.533 29.700 -0.194 0.000 0.811 240 E HN 0.048 nan 8.360 nan 0.000 0.462 241 L N 0.976 122.038 121.223 -0.268 0.000 2.197 241 L HA -0.164 4.176 4.340 -0.001 0.000 0.215 241 L C 0.723 177.491 176.870 -0.170 0.000 1.095 241 L CA 1.455 56.170 54.840 -0.208 0.000 0.764 241 L CB -0.317 41.516 42.059 -0.376 0.000 0.897 241 L HN 0.074 nan 8.230 nan 0.000 0.436 242 E N -2.142 117.865 120.200 -0.321 0.000 2.908 242 E HA 0.235 4.584 4.350 -0.001 0.000 0.291 242 E C -1.961 174.509 176.600 -0.217 0.000 1.154 242 E CA -1.992 54.286 56.400 -0.203 0.000 0.784 242 E CB 0.734 30.235 29.700 -0.330 0.000 1.500 242 E HN -0.179 nan 8.360 nan 0.000 0.382 243 P HA -0.323 nan 4.420 nan 0.000 0.266 243 P C -1.607 175.587 177.300 -0.176 0.000 0.786 243 P CA 3.093 66.112 63.100 -0.134 0.000 1.037 243 P CB -0.917 30.733 31.700 -0.083 0.000 0.855 244 P HA -0.025 nan 4.420 nan 0.000 0.217 244 P C 0.455 177.585 177.300 -0.283 0.000 1.151 244 P CA 2.170 65.160 63.100 -0.183 0.000 0.828 244 P CB -0.555 31.061 31.700 -0.140 0.000 0.788 245 G N 0.633 109.211 108.800 -0.369 0.000 2.434 245 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.224 245 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.224 245 G C -0.094 174.377 174.900 -0.716 0.000 0.807 245 G CA -0.217 44.523 45.100 -0.599 0.000 1.113 245 G HN 0.343 nan 8.290 nan 0.000 0.327 246 V N 1.717 121.094 119.914 -0.895 0.000 3.699 246 V HA -0.246 3.874 4.120 -0.001 0.000 0.464 246 V C 1.540 177.442 176.094 -0.321 0.000 0.681 246 V CA 1.250 63.056 62.300 -0.822 0.000 1.940 246 V CB -1.411 29.789 31.823 -1.037 0.000 2.368 246 V HN 0.914 nan 8.190 nan 0.000 0.496 247 I N 1.219 121.674 120.570 -0.191 0.000 3.445 247 I HA 0.251 4.421 4.170 -0.001 0.000 0.288 247 I C 1.765 177.737 176.117 -0.242 0.000 1.198 247 I CA 1.376 62.581 61.300 -0.159 0.000 1.417 247 I CB 0.681 38.536 38.000 -0.242 0.000 1.205 247 I HN 0.730 nan 8.210 nan 0.000 0.448 248 G N 1.425 110.131 108.800 -0.158 0.000 3.110 248 G HA2 0.316 4.276 3.960 -0.001 0.000 0.207 248 G HA3 0.316 4.276 3.960 -0.001 0.000 0.207 248 G C -2.502 172.263 174.900 -0.225 0.000 1.841 248 G CA -0.146 44.740 45.100 -0.355 0.000 0.751 248 G HN -0.089 nan 8.290 nan 0.000 0.771 249 P HA 0.473 nan 4.420 nan 0.000 0.281 249 P C -1.419 176.243 177.300 0.605 0.000 1.249 249 P CA -0.091 63.271 63.100 0.437 0.000 0.810 249 P CB 1.305 33.269 31.700 0.441 0.000 1.008 250 F N -1.567 118.610 119.950 0.378 0.000 2.744 250 F HA 0.778 5.305 4.527 -0.001 0.000 0.311 250 F C -2.220 173.795 175.800 0.359 0.000 1.144 250 F CA -1.243 56.985 58.000 0.379 0.000 0.938 250 F CB 0.747 40.029 39.000 0.471 0.000 1.292 250 F HN 0.509 nan 8.300 nan 0.000 0.444 251 A N 2.480 125.453 122.820 0.255 0.000 2.515 251 A HA 0.826 5.146 4.320 -0.001 0.000 0.298 251 A C -1.963 175.622 177.584 0.001 0.000 1.059 251 A CA -0.900 51.196 52.037 0.099 0.000 0.698 251 A CB 1.722 20.867 19.000 0.241 0.000 1.289 251 A HN 0.888 nan 8.150 nan 0.000 0.404 252 L N 2.195 123.426 121.223 0.013 0.000 2.317 252 L HA 0.475 4.814 4.340 -0.001 0.000 0.281 252 L C -0.386 176.412 176.870 -0.120 0.000 1.024 252 L CA -0.461 54.267 54.840 -0.186 0.000 0.810 252 L CB 1.552 43.585 42.059 -0.043 0.000 1.240 252 L HN 0.806 nan 8.230 nan 0.000 0.427 253 H N 2.949 121.739 119.070 -0.468 0.000 2.459 253 H HA 0.535 5.091 4.556 -0.001 0.000 0.332 253 H C -1.153 173.762 175.328 -0.688 0.000 1.094 253 H CA -0.570 55.190 56.048 -0.481 0.000 1.224 253 H CB 1.606 31.224 29.762 -0.241 0.000 1.449 253 H HN 0.332 nan 8.280 nan 0.000 0.484 254 F N 0.584 120.398 119.950 -0.227 0.000 2.620 254 F HA 0.576 5.103 4.527 -0.001 0.000 0.320 254 F C -0.353 175.293 175.800 -0.256 0.000 1.069 254 F CA -1.025 56.889 58.000 -0.143 0.000 0.953 254 F CB 1.836 40.791 39.000 -0.074 0.000 1.322 254 F HN 0.510 nan 8.300 nan 0.000 0.479 255 A N 1.422 124.241 122.820 -0.001 0.000 2.291 255 A HA 0.546 4.865 4.320 -0.001 0.000 0.311 255 A C -2.070 175.459 177.584 -0.093 0.000 1.224 255 A CA -0.472 51.243 52.037 -0.536 0.000 0.821 255 A CB 0.157 18.865 19.000 -0.487 0.000 1.172 255 A HN 0.646 nan 8.150 nan 0.000 0.494 256 Y N 2.394 122.526 120.300 -0.280 0.000 2.454 256 Y HA 0.297 4.847 4.550 -0.001 0.000 0.345 256 Y C 0.559 176.328 175.900 -0.220 0.000 0.970 256 Y CA -0.471 57.494 58.100 -0.225 0.000 1.204 256 Y CB 1.032 39.343 38.460 -0.248 0.000 1.122 256 Y HN 0.808 nan 8.280 nan 0.000 0.514 257 D N 2.897 122.945 120.400 -0.587 0.000 2.277 257 D HA 0.141 4.781 4.640 -0.001 0.000 0.209 257 D C 1.453 177.349 176.300 -0.674 0.000 0.970 257 D CA 1.484 55.216 54.000 -0.448 0.000 0.874 257 D CB 0.455 41.084 40.800 -0.286 0.000 0.982 257 D HN 0.883 nan 8.370 nan 0.000 0.504 258 G N -0.535 107.477 108.800 -1.313 0.000 2.276 258 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.177 258 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.177 258 G C 0.456 174.860 174.900 -0.828 0.000 1.017 258 G CA 0.526 44.858 45.100 -1.279 0.000 0.750 258 G HN 0.389 nan 8.290 nan 0.000 0.506 259 S N -0.792 114.465 115.700 -0.738 0.000 3.088 259 S HA 0.492 4.962 4.470 -0.001 0.000 0.249 259 S C 0.395 174.996 174.600 0.002 0.000 0.877 259 S CA 0.125 58.175 58.200 -0.250 0.000 1.184 259 S CB -0.686 62.437 63.200 -0.128 0.000 1.170 259 S HN 1.306 nan 8.310 nan 0.000 0.603 260 F N 2.060 122.054 119.950 0.074 0.000 1.958 260 F HA -0.195 4.332 4.527 -0.001 0.000 0.265 260 F C 0.003 175.917 175.800 0.190 0.000 1.049 260 F CA 0.587 58.682 58.000 0.158 0.000 0.907 260 F CB 0.105 39.151 39.000 0.077 0.000 1.379 260 F HN 0.243 nan 8.300 nan 0.000 0.739 261 K N 3.647 124.339 120.400 0.487 0.000 2.507 261 K HA 0.722 5.042 4.320 -0.001 0.000 0.251 261 K C -0.491 176.275 176.600 0.275 0.000 0.943 261 K CA -0.634 55.822 56.287 0.282 0.000 0.794 261 K CB 2.082 34.655 32.500 0.123 0.000 1.188 261 K HN 0.488 nan 8.250 nan 0.000 0.428 262 A N 3.154 126.008 122.820 0.056 0.000 2.401 262 A HA 0.404 4.724 4.320 -0.001 0.000 0.259 262 A C 1.090 178.575 177.584 -0.165 0.000 1.103 262 A CA -0.405 51.426 52.037 -0.343 0.000 0.789 262 A CB -0.299 18.427 19.000 -0.458 0.000 1.035 262 A HN 0.875 nan 8.150 nan 0.000 0.491 263 I N -0.414 120.054 120.570 -0.170 0.000 4.187 263 I HA 0.592 4.761 4.170 -0.001 0.000 0.326 263 I C 0.682 176.807 176.117 0.014 0.000 1.302 263 I CA 0.258 61.547 61.300 -0.018 0.000 1.196 263 I CB 0.359 38.395 38.000 0.060 0.000 1.095 263 I HN 0.712 nan 8.210 nan 0.000 0.411 264 G N 2.157 110.901 108.800 -0.094 0.000 2.340 264 G HA2 0.549 4.509 3.960 -0.001 0.000 0.299 264 G HA3 0.549 4.509 3.960 -0.001 0.000 0.299 264 G C -1.640 173.032 174.900 -0.379 0.000 1.291 264 G CA -0.219 44.819 45.100 -0.104 0.000 0.841 264 G HN 0.416 nan 8.290 nan 0.000 0.500 265 I N -3.592 116.714 120.570 -0.441 0.000 3.195 265 I HA 0.913 5.083 4.170 -0.001 0.000 0.313 265 I C -0.631 175.243 176.117 -0.404 0.000 1.237 265 I CA -1.582 59.414 61.300 -0.506 0.000 0.963 265 I CB 2.119 40.004 38.000 -0.191 0.000 1.278 265 I HN 1.274 nan 8.210 nan 0.000 0.460 266 A N 1.512 124.231 122.820 -0.167 0.000 2.332 266 A HA 0.609 4.929 4.320 -0.001 0.000 0.300 266 A C 0.171 177.810 177.584 0.092 0.000 1.153 266 A CA -0.165 51.901 52.037 0.048 0.000 0.764 266 A CB 1.087 20.235 19.000 0.247 0.000 1.174 266 A HN 0.900 nan 8.150 nan 0.000 0.467 267 S N 1.386 117.014 115.700 -0.119 0.000 2.710 267 S HA 0.376 4.846 4.470 -0.001 0.000 0.224 267 S C 0.500 174.989 174.600 -0.184 0.000 0.948 267 S CA -0.141 57.703 58.200 -0.592 0.000 0.949 267 S CB -0.523 61.991 63.200 -1.142 0.000 0.778 267 S HN 0.919 nan 8.310 nan 0.000 0.498 268 R N -0.491 120.074 120.500 0.109 0.000 2.826 268 R HA 0.488 4.828 4.340 -0.001 0.000 0.269 268 R C -1.038 175.418 176.300 0.260 0.000 1.031 268 R CA -0.994 55.218 56.100 0.186 0.000 0.900 268 R CB -0.319 30.018 30.300 0.063 0.000 1.318 268 R HN 0.124 nan 8.270 nan 0.000 0.447 269 I N 2.514 123.239 120.570 0.258 0.000 2.845 269 I HA -0.137 4.033 4.170 -0.001 0.000 0.290 269 I C 0.753 177.092 176.117 0.371 0.000 1.202 269 I CA 0.747 62.224 61.300 0.294 0.000 1.406 269 I CB 0.452 38.603 38.000 0.251 0.000 1.383 269 I HN 0.777 nan 8.210 nan 0.000 0.549 270 D N 5.344 125.970 120.400 0.377 0.000 2.123 270 D HA -0.150 4.489 4.640 -0.001 0.000 0.196 270 D C 1.392 177.913 176.300 0.368 0.000 0.992 270 D CA 1.800 56.058 54.000 0.429 0.000 0.833 270 D CB 0.344 41.471 40.800 0.545 0.000 0.954 270 D HN 0.939 nan 8.370 nan 0.000 0.455 271 G N -0.616 108.275 108.800 0.152 0.000 2.436 271 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.204 271 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.204 271 G C 1.260 176.103 174.900 -0.096 0.000 1.026 271 G CA 0.463 45.472 45.100 -0.152 0.000 0.658 271 G HN 0.548 nan 8.290 nan 0.000 0.499 272 G N 1.131 109.953 108.800 0.036 0.000 2.776 272 G HA2 0.255 4.214 3.960 -0.001 0.000 0.209 272 G HA3 0.255 4.214 3.960 -0.001 0.000 0.209 272 G C 1.711 176.583 174.900 -0.046 0.000 1.145 272 G CA 2.051 47.199 45.100 0.079 0.000 0.791 272 G HN 1.571 nan 8.290 nan 0.000 0.530 273 S N 0.161 115.695 115.700 -0.276 0.000 2.603 273 S HA 0.022 4.492 4.470 -0.001 0.000 0.220 273 S C 1.723 176.255 174.600 -0.113 0.000 0.967 273 S CA 0.059 58.099 58.200 -0.267 0.000 0.920 273 S CB -0.068 62.963 63.200 -0.282 0.000 0.773 273 S HN 0.251 nan 8.310 nan 0.000 0.529 274 N N 2.335 120.961 118.700 -0.122 0.000 2.457 274 N HA 0.202 4.941 4.740 -0.001 0.000 0.180 274 N C 0.783 176.193 175.510 -0.167 0.000 1.050 274 N CA 0.679 53.657 53.050 -0.120 0.000 0.906 274 N CB -0.357 38.062 38.487 -0.114 0.000 0.968 274 N HN 0.611 nan 8.380 nan 0.000 0.445 275 A N 0.869 123.544 122.820 -0.242 0.000 2.366 275 A HA 0.060 4.380 4.320 -0.001 0.000 0.249 275 A C 0.010 177.255 177.584 -0.566 0.000 1.084 275 A CA -0.277 51.542 52.037 -0.363 0.000 0.794 275 A CB 0.147 18.930 19.000 -0.361 0.000 1.034 275 A HN 0.083 nan 8.150 nan 0.000 0.491 276 D N 0.950 121.116 120.400 -0.390 0.000 2.455 276 D HA 0.163 4.803 4.640 -0.001 0.000 0.234 276 D C -0.158 175.983 176.300 -0.264 0.000 1.224 276 D CA 0.281 54.123 54.000 -0.264 0.000 0.999 276 D CB -0.364 40.368 40.800 -0.114 0.000 1.072 276 D HN 0.444 nan 8.370 nan 0.000 0.514 277 H N 3.403 122.459 119.070 -0.023 0.000 2.483 277 H HA 0.214 4.770 4.556 -0.001 0.000 0.338 277 H C 0.597 175.957 175.328 0.054 0.000 1.152 277 H CA -0.733 55.271 56.048 -0.073 0.000 1.264 277 H CB 0.753 30.395 29.762 -0.199 0.000 1.510 277 H HN 0.549 nan 8.280 nan 0.000 0.530 278 W N 0.631 121.946 121.300 0.026 0.000 4.198 278 W HA 0.018 4.678 4.660 -0.000 0.000 0.630 278 W C 0.182 176.861 176.519 0.267 0.000 3.234 278 W CA -0.215 57.202 57.345 0.119 0.000 1.131 278 W CB -1.025 28.508 29.460 0.122 0.000 2.368 278 W HN 0.528 nan 8.180 nan 0.000 0.433 279 Y N 0.446 120.529 120.300 -0.361 0.000 2.777 279 Y HA -0.430 4.119 4.550 -0.001 0.000 0.489 279 Y C 2.605 178.555 175.900 0.084 0.000 1.088 279 Y CA 2.800 60.652 58.100 -0.413 0.000 2.968 279 Y CB -2.413 35.793 38.460 -0.423 0.000 0.892 279 Y HN 0.303 nan 8.280 nan 0.000 0.556 280 S N 0.450 116.388 115.700 0.395 0.000 2.440 280 S HA -0.216 4.254 4.470 -0.001 0.000 0.240 280 S C 1.427 176.337 174.600 0.517 0.000 1.014 280 S CA 1.593 60.096 58.200 0.505 0.000 0.980 280 S CB -0.434 62.965 63.200 0.331 0.000 0.775 280 S HN 0.736 nan 8.310 nan 0.000 0.499 281 E N 1.106 121.554 120.200 0.413 0.000 2.338 281 E HA 0.017 4.367 4.350 -0.001 0.000 0.197 281 E C 1.657 178.395 176.600 0.230 0.000 1.007 281 E CA 0.723 57.335 56.400 0.354 0.000 0.849 281 E CB -0.399 29.538 29.700 0.396 0.000 0.774 281 E HN 0.586 nan 8.360 nan 0.000 0.506 282 L N -0.658 120.636 121.223 0.119 0.000 2.240 282 L HA -0.107 4.232 4.340 -0.001 0.000 0.211 282 L C 1.525 178.165 176.870 -0.385 0.000 1.106 282 L CA 0.912 55.633 54.840 -0.198 0.000 0.793 282 L CB -0.143 41.633 42.059 -0.471 0.000 0.927 282 L HN 0.177 nan 8.230 nan 0.000 0.446 283 Y N -2.845 117.455 120.300 -0.001 0.000 2.524 283 Y HA 0.120 4.670 4.550 -0.001 0.000 0.270 283 Y C 1.057 176.669 175.900 -0.480 0.000 1.094 283 Y CA -0.371 57.567 58.100 -0.270 0.000 1.276 283 Y CB 0.326 38.580 38.460 -0.344 0.000 1.130 283 Y HN 0.010 nan 8.280 nan 0.000 0.536 284 W N -0.535 120.875 121.300 0.183 0.000 2.902 284 W HA 0.419 5.079 4.660 -0.001 0.000 0.346 284 W C 1.105 177.678 176.519 0.090 0.000 1.139 284 W CA -0.710 56.706 57.345 0.118 0.000 1.139 284 W CB 1.454 30.978 29.460 0.106 0.000 1.439 284 W HN -0.065 nan 8.180 nan 0.000 0.558 285 G N 0.254 109.243 108.800 0.315 0.000 2.421 285 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.217 285 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.217 285 G C 0.325 175.340 174.900 0.192 0.000 1.143 285 G CA 0.392 45.607 45.100 0.191 0.000 0.784 285 G HN 0.498 nan 8.290 nan 0.000 0.541 286 E N -0.305 120.029 120.200 0.225 0.000 2.250 286 E HA 0.564 4.914 4.350 -0.001 0.000 0.265 286 E C 0.994 177.700 176.600 0.177 0.000 1.033 286 E CA -1.042 55.452 56.400 0.155 0.000 0.888 286 E CB 1.781 31.537 29.700 0.092 0.000 1.151 286 E HN -0.029 nan 8.360 nan 0.000 0.412 287 R N 1.506 122.085 120.500 0.131 0.000 2.151 287 R HA -0.043 4.297 4.340 -0.001 0.000 0.220 287 R C 0.217 176.577 176.300 0.100 0.000 1.120 287 R CA 1.738 57.926 56.100 0.146 0.000 0.882 287 R CB -0.882 29.481 30.300 0.106 0.000 0.806 287 R HN 0.751 nan 8.270 nan 0.000 0.440 288 L N 0.666 121.900 121.223 0.018 0.000 2.629 288 L HA -0.195 4.145 4.340 -0.001 0.000 0.595 288 L C -0.505 176.335 176.870 -0.051 0.000 1.000 288 L CA 0.145 54.946 54.840 -0.066 0.000 1.304 288 L CB -0.726 41.228 42.059 -0.175 0.000 1.841 288 L HN 0.744 nan 8.230 nan 0.000 0.901 292 R N 0.370 120.798 120.500 -0.120 0.000 2.153 292 R HA 0.169 4.509 4.340 -0.001 0.000 0.218 292 R C 2.386 178.538 176.300 -0.247 0.000 1.072 292 R CA 1.228 57.239 56.100 -0.149 0.000 0.990 292 R CB -0.048 30.168 30.300 -0.139 0.000 0.889 292 R HN 0.188 nan 8.270 nan 0.000 0.452 293 R N 0.967 121.272 120.500 -0.326 0.000 2.075 293 R HA 0.007 4.347 4.340 -0.001 0.000 0.232 293 R C 1.868 177.873 176.300 -0.492 0.000 1.126 293 R CA 1.558 57.320 56.100 -0.563 0.000 0.963 293 R CB -0.555 29.305 30.300 -0.734 0.000 0.858 293 R HN 0.264 nan 8.270 nan 0.000 0.435 294 I N 0.315 120.721 120.570 -0.272 0.000 2.208 294 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 294 I C 2.240 178.175 176.117 -0.305 0.000 1.097 294 I CA 1.506 62.677 61.300 -0.215 0.000 1.363 294 I CB -0.416 37.341 38.000 -0.405 0.000 1.051 294 I HN 0.294 nan 8.210 nan 0.000 0.413 295 A N 0.568 123.255 122.820 -0.222 0.000 1.930 295 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 295 A C 2.398 180.046 177.584 0.108 0.000 1.175 295 A CA 1.592 53.587 52.037 -0.071 0.000 0.627 295 A CB -0.568 18.450 19.000 0.031 0.000 0.815 295 A HN 0.376 nan 8.150 nan 0.000 0.443 296 R N -0.390 120.089 120.500 -0.035 0.000 2.148 296 R HA -0.118 4.222 4.340 -0.001 0.000 0.223 296 R C 1.913 178.257 176.300 0.073 0.000 1.088 296 R CA 1.541 57.622 56.100 -0.032 0.000 0.985 296 R CB -0.153 29.988 30.300 -0.265 0.000 0.880 296 R HN 0.490 nan 8.270 nan 0.000 0.451 297 E N 0.222 120.488 120.200 0.110 0.000 2.106 297 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 297 E C 1.596 178.389 176.600 0.321 0.000 0.984 297 E CA 0.845 57.422 56.400 0.295 0.000 0.806 297 E CB -0.146 29.918 29.700 0.607 0.000 0.750 297 E HN 0.264 nan 8.360 nan 0.000 0.458 298 L N 0.834 122.236 121.223 0.299 0.000 2.005 298 L HA -0.019 4.321 4.340 -0.001 0.000 0.207 298 L C 2.468 179.575 176.870 0.395 0.000 1.072 298 L CA 1.811 56.823 54.840 0.287 0.000 0.744 298 L CB -0.602 41.443 42.059 -0.023 0.000 0.895 298 L HN 0.082 nan 8.230 nan 0.000 0.433 299 R N -0.824 119.977 120.500 0.502 0.000 2.105 299 R HA -0.151 4.188 4.340 -0.001 0.000 0.239 299 R C 2.270 178.686 176.300 0.193 0.000 1.135 299 R CA 1.479 57.784 56.100 0.342 0.000 0.967 299 R CB -0.268 30.100 30.300 0.113 0.000 0.861 299 R HN 0.385 nan 8.270 nan 0.000 0.442 300 L N -0.167 121.166 121.223 0.184 0.000 2.093 300 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 300 L C 2.647 179.604 176.870 0.144 0.000 1.085 300 L CA 1.210 56.141 54.840 0.151 0.000 0.755 300 L CB -0.507 41.654 42.059 0.169 0.000 0.904 300 L HN 0.285 nan 8.230 nan 0.000 0.435 301 A N -0.382 122.539 122.820 0.169 0.000 1.930 301 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 301 A C 2.174 179.834 177.584 0.128 0.000 1.175 301 A CA 1.254 53.374 52.037 0.139 0.000 0.627 301 A CB -0.283 18.806 19.000 0.148 0.000 0.815 301 A HN 0.341 nan 8.150 nan 0.000 0.443 302 E N 0.510 120.806 120.200 0.160 0.000 2.023 302 E HA -0.216 4.134 4.350 -0.001 0.000 0.196 302 E C 1.690 178.347 176.600 0.096 0.000 1.003 302 E CA 1.603 58.087 56.400 0.141 0.000 0.809 302 E CB -0.604 29.205 29.700 0.181 0.000 0.755 302 E HN 0.802 nan 8.360 nan 0.000 0.449 303 E N 0.422 120.673 120.200 0.086 0.000 2.510 303 E HA -0.138 4.212 4.350 -0.001 0.000 0.202 303 E C 0.744 177.379 176.600 0.059 0.000 1.072 303 E CA 0.530 56.967 56.400 0.061 0.000 0.883 303 E CB -0.043 29.689 29.700 0.053 0.000 0.818 303 E HN 0.344 nan 8.360 nan 0.000 0.548 304 E N 0.003 120.243 120.200 0.067 0.000 2.714 304 E HA 0.001 4.351 4.350 -0.001 0.000 0.219 304 E C -0.293 176.339 176.600 0.053 0.000 0.979 304 E CA -0.116 56.319 56.400 0.058 0.000 1.092 304 E CB 0.658 30.395 29.700 0.063 0.000 1.049 304 E HN -0.012 nan 8.360 nan 0.000 0.487 305 D N 0.445 120.879 120.400 0.057 0.000 3.067 305 D HA -0.232 4.408 4.640 -0.001 0.000 0.216 305 D C 0.895 177.224 176.300 0.049 0.000 1.162 305 D CA 1.041 55.071 54.000 0.050 0.000 0.960 305 D CB -0.338 40.486 40.800 0.040 0.000 1.129 305 D HN 0.102 nan 8.370 nan 0.000 0.408 306 R N -0.032 120.501 120.500 0.055 0.000 2.053 306 R HA 0.260 4.600 4.340 -0.001 0.000 0.174 306 R C 2.063 178.393 176.300 0.050 0.000 0.971 306 R CA 0.861 56.990 56.100 0.048 0.000 1.242 306 R CB -0.715 29.618 30.300 0.056 0.000 0.679 306 R HN 0.248 nan 8.270 nan 0.000 0.567 307 L N -0.251 121.010 121.223 0.062 0.000 5.218 307 L HA -0.346 3.994 4.340 -0.001 0.000 0.447 307 L C 0.986 177.875 176.870 0.032 0.000 1.040 307 L CA 2.090 56.968 54.840 0.064 0.000 1.035 307 L CB -0.801 41.307 42.059 0.081 0.000 1.762 307 L HN 0.613 nan 8.230 nan 0.000 0.756 308 E N 0.524 120.734 120.200 0.018 0.000 2.251 308 E HA -0.034 4.316 4.350 -0.001 0.000 0.194 308 E C 1.552 178.139 176.600 -0.022 0.000 0.964 308 E CA 1.076 57.477 56.400 0.001 0.000 0.868 308 E CB 0.078 29.781 29.700 0.005 0.000 0.828 308 E HN 0.709 nan 8.360 nan 0.000 0.481 309 E N 0.295 120.484 120.200 -0.018 0.000 2.409 309 E HA -0.088 4.261 4.350 -0.001 0.000 0.198 309 E C 1.692 178.243 176.600 -0.082 0.000 1.024 309 E CA 1.066 57.444 56.400 -0.036 0.000 0.861 309 E CB 0.304 29.996 29.700 -0.013 0.000 0.788 309 E HN 0.168 nan 8.360 nan 0.000 0.521 310 V N -2.386 117.465 119.914 -0.104 0.000 3.477 310 V HA 0.190 4.309 4.120 -0.001 0.000 0.297 310 V C 0.576 176.453 176.094 -0.363 0.000 1.433 310 V CA -0.419 61.729 62.300 -0.253 0.000 1.052 310 V CB -0.144 31.560 31.823 -0.199 0.000 0.895 310 V HN 0.020 nan 8.190 nan 0.000 0.438 311 V N -3.105 116.704 119.914 -0.175 0.000 3.182 311 V HA 0.965 5.085 4.120 -0.001 0.000 0.311 311 V C -0.215 175.845 176.094 -0.057 0.000 1.221 311 V CA -0.068 62.164 62.300 -0.113 0.000 1.060 311 V CB 1.473 33.289 31.823 -0.012 0.000 1.164 311 V HN 0.262 nan 8.190 nan 0.000 0.466 312 T N 0.000 114.561 114.554 0.011 0.000 3.816 312 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 312 T CA 0.000 62.104 62.100 0.006 0.000 1.349 312 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 312 T HN 0.000 nan 8.240 nan 0.000 0.658