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 2r23_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSQSLK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTITSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVCFLNNFYP KDINVKWKID DATA SEQUENCE GSERXXGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTCEATHKTS DATA SEQUENCE TSPIVKSFNR NEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.317 176.300 0.028 0.000 2.045 1 D CA 0.000 54.017 54.000 0.028 0.000 0.868 1 D CB 0.000 40.815 40.800 0.024 0.000 0.688 2 I N 0.571 121.159 120.570 0.029 0.000 2.315 2 I HA 0.354 4.826 4.170 0.503 0.000 0.291 2 I C -0.080 176.047 176.117 0.016 0.000 1.006 2 I CA -1.119 60.193 61.300 0.019 0.000 1.265 2 I CB 1.681 39.692 38.000 0.019 0.000 1.387 2 I HN 0.131 nan 8.210 nan 0.000 0.475 3 V N 7.410 127.334 119.914 0.018 0.000 2.407 3 V HA 0.364 4.785 4.120 0.503 0.000 0.278 3 V C 0.283 176.394 176.094 0.027 0.000 1.037 3 V CA -0.484 61.832 62.300 0.026 0.000 0.900 3 V CB 1.431 33.271 31.823 0.028 0.000 0.983 3 V HN 0.572 nan 8.190 nan 0.000 0.459 4 M N 3.822 123.442 119.600 0.033 0.000 2.268 4 M HA 0.531 5.313 4.480 0.503 0.000 0.344 4 M C -0.293 176.044 176.300 0.062 0.000 1.106 4 M CA -0.098 55.223 55.300 0.034 0.000 1.010 4 M CB 1.452 34.059 32.600 0.011 0.000 1.649 4 M HN 0.557 nan 8.290 nan 0.000 0.443 5 S N 2.547 118.289 115.700 0.069 0.000 2.538 5 S HA 0.628 5.400 4.470 0.503 0.000 0.288 5 S C -0.716 173.945 174.600 0.101 0.000 1.108 5 S CA -0.818 57.431 58.200 0.082 0.000 0.971 5 S CB 2.486 65.729 63.200 0.072 0.000 1.041 5 S HN 0.586 nan 8.310 nan 0.000 0.483 6 Q N 1.144 121.011 119.800 0.113 0.000 2.351 6 Q HA 0.798 5.439 4.340 0.503 0.000 0.273 6 Q C -0.951 175.123 176.000 0.124 0.000 1.077 6 Q CA -0.842 55.046 55.803 0.142 0.000 0.843 6 Q CB 2.159 30.994 28.738 0.163 0.000 1.367 6 Q HN 0.799 nan 8.270 nan 0.000 0.449 7 S N -0.166 115.617 115.700 0.137 0.000 2.556 7 S HA 0.670 5.442 4.470 0.503 0.000 0.271 7 S C -2.868 171.794 174.600 0.102 0.000 1.135 7 S CA -1.353 56.907 58.200 0.101 0.000 0.858 7 S CB 1.972 65.220 63.200 0.080 0.000 1.114 7 S HN 0.342 nan 8.310 nan 0.000 0.468 8 P HA 0.320 nan 4.420 nan 0.000 0.275 8 P C 0.493 177.833 177.300 0.065 0.000 1.266 8 P CA -0.414 62.722 63.100 0.060 0.000 0.793 8 P CB 0.515 32.242 31.700 0.045 0.000 1.074 9 S N -0.740 114.992 115.700 0.053 0.000 2.382 9 S HA -0.029 4.743 4.470 0.503 0.000 0.228 9 S C 1.001 175.629 174.600 0.048 0.000 1.027 9 S CA 1.292 59.521 58.200 0.049 0.000 0.991 9 S CB -0.435 62.789 63.200 0.040 0.000 0.823 9 S HN 0.801 nan 8.310 nan 0.000 0.469 10 S N -0.094 115.634 115.700 0.047 0.000 2.552 10 S HA 0.720 5.492 4.470 0.503 0.000 0.272 10 S C -1.072 173.558 174.600 0.049 0.000 1.150 10 S CA -1.212 57.019 58.200 0.053 0.000 0.849 10 S CB 1.597 64.825 63.200 0.047 0.000 1.113 10 S HN 0.480 nan 8.310 nan 0.000 0.458 11 L N -1.685 119.572 121.223 0.057 0.000 2.765 11 L HA 1.060 5.702 4.340 0.503 0.000 0.263 11 L C -1.419 175.492 176.870 0.067 0.000 1.068 11 L CA -1.326 53.545 54.840 0.051 0.000 0.903 11 L CB 1.160 43.240 42.059 0.034 0.000 1.512 11 L HN 1.201 nan 8.230 nan 0.000 0.404 12 A N 0.843 123.703 122.820 0.066 0.000 2.422 12 A HA 0.854 5.476 4.320 0.503 0.000 0.302 12 A C -1.492 176.126 177.584 0.057 0.000 1.041 12 A CA -0.565 51.523 52.037 0.085 0.000 0.708 12 A CB 2.111 21.190 19.000 0.131 0.000 1.257 12 A HN 1.026 nan 8.150 nan 0.000 0.414 13 V N 1.609 121.548 119.914 0.042 0.000 2.925 13 V HA 0.687 5.109 4.120 0.503 0.000 0.311 13 V C -0.043 176.052 176.094 0.003 0.000 1.104 13 V CA -0.366 61.941 62.300 0.011 0.000 0.954 13 V CB 2.482 34.295 31.823 -0.017 0.000 1.022 13 V HN 1.027 nan 8.190 nan 0.000 0.427 14 S N 3.736 119.430 115.700 -0.011 0.000 2.584 14 S HA 0.661 5.433 4.470 0.503 0.000 0.273 14 S C 0.331 174.907 174.600 -0.039 0.000 1.311 14 S CA 0.128 58.311 58.200 -0.029 0.000 1.034 14 S CB 1.364 64.547 63.200 -0.028 0.000 0.939 14 S HN 1.392 nan 8.310 nan 0.000 0.513 15 A N 1.555 124.347 122.820 -0.048 0.000 2.561 15 A HA 0.460 5.082 4.320 0.503 0.000 0.234 15 A C 1.558 179.114 177.584 -0.048 0.000 1.055 15 A CA 0.419 52.427 52.037 -0.048 0.000 0.756 15 A CB -1.018 17.953 19.000 -0.048 0.000 0.986 15 A HN 1.790 nan 8.150 nan 0.000 0.505 16 G N 0.955 109.722 108.800 -0.054 0.000 2.225 16 G HA2 -0.198 4.064 3.960 0.503 0.000 0.254 16 G HA3 -0.198 4.064 3.960 0.503 0.000 0.254 16 G C 0.158 175.022 174.900 -0.060 0.000 0.988 16 G CA 0.494 45.561 45.100 -0.055 0.000 0.625 16 G HN 0.875 nan 8.290 nan 0.000 0.527 17 E N 0.374 120.538 120.200 -0.061 0.000 2.322 17 E HA 0.447 5.098 4.350 0.503 0.000 0.257 17 E C 0.074 176.623 176.600 -0.085 0.000 1.155 17 E CA -0.626 55.737 56.400 -0.062 0.000 0.936 17 E CB 1.081 30.753 29.700 -0.047 0.000 1.130 17 E HN 0.326 nan 8.360 nan 0.000 0.465 18 K N 0.759 121.109 120.400 -0.084 0.000 2.130 18 K HA 0.358 4.980 4.320 0.503 0.000 0.268 18 K C -1.153 175.382 176.600 -0.109 0.000 0.983 18 K CA -0.459 55.763 56.287 -0.108 0.000 0.893 18 K CB 1.157 33.601 32.500 -0.094 0.000 1.066 18 K HN 0.170 nan 8.250 nan 0.000 0.450 19 V N 2.754 122.579 119.914 -0.149 0.000 2.555 19 V HA 0.354 4.776 4.120 0.503 0.000 0.302 19 V C -0.625 175.368 176.094 -0.169 0.000 1.038 19 V CA -0.682 61.528 62.300 -0.151 0.000 0.887 19 V CB 1.967 33.675 31.823 -0.192 0.000 0.991 19 V HN 0.876 nan 8.190 nan 0.000 0.434 20 T N 6.632 121.108 114.554 -0.129 0.000 2.841 20 T HA 0.722 5.374 4.350 0.503 0.000 0.285 20 T C -0.430 174.213 174.700 -0.094 0.000 0.991 20 T CA -0.465 61.563 62.100 -0.121 0.000 0.966 20 T CB 1.197 70.020 68.868 -0.075 0.000 0.962 20 T HN 0.741 nan 8.240 nan 0.000 0.438 21 M N 0.464 119.994 119.600 -0.116 0.000 2.593 21 M HA 0.849 5.631 4.480 0.503 0.000 0.290 21 M C -1.178 175.177 176.300 0.092 0.000 1.244 21 M CA -0.850 54.441 55.300 -0.016 0.000 0.857 21 M CB 2.367 34.957 32.600 -0.017 0.000 1.738 21 M HN 0.309 nan 8.290 nan 0.000 0.461 22 S N 0.812 116.644 115.700 0.220 0.000 2.536 22 S HA 0.771 5.542 4.470 0.503 0.000 0.298 22 S C -1.480 173.362 174.600 0.403 0.000 1.083 22 S CA -0.723 57.653 58.200 0.293 0.000 0.995 22 S CB 1.928 65.228 63.200 0.166 0.000 1.058 22 S HN 0.849 nan 8.310 nan 0.000 0.488 23 c N 3.282 122.132 118.600 0.418 0.000 2.516 23 c HA 0.685 5.557 4.570 0.503 0.000 0.338 23 c C -0.870 173.389 174.090 0.282 0.000 1.132 23 c CA -0.691 55.806 56.329 0.280 0.000 1.310 23 c CB 0.164 42.712 42.510 0.063 0.000 1.898 23 c HN 1.012 nan 8.230 nan 0.000 0.452 24 K N 4.172 124.682 120.400 0.183 0.000 2.221 24 K HA 0.724 5.346 4.320 0.503 0.000 0.258 24 K C -0.179 176.500 176.600 0.132 0.000 0.944 24 K CA -0.032 56.352 56.287 0.161 0.000 0.823 24 K CB 1.512 34.071 32.500 0.098 0.000 1.113 24 K HN 0.874 nan 8.250 nan 0.000 0.431 25 S N 1.373 117.163 115.700 0.151 0.000 2.549 25 S HA 0.126 4.898 4.470 0.503 0.000 0.297 25 S C 0.907 175.532 174.600 0.043 0.000 1.115 25 S CA -0.572 57.678 58.200 0.084 0.000 1.059 25 S CB 1.618 64.873 63.200 0.091 0.000 1.046 25 S HN 0.695 nan 8.310 nan 0.000 0.506 26 S N 1.224 116.936 115.700 0.019 0.000 2.474 26 S HA 0.002 4.773 4.470 0.503 0.000 0.235 26 S C 0.464 175.054 174.600 -0.017 0.000 0.997 26 S CA 0.354 58.557 58.200 0.006 0.000 0.949 26 S CB -0.480 62.725 63.200 0.008 0.000 0.766 26 S HN 0.810 nan 8.310 nan 0.000 0.517 27 Q N 0.751 120.526 119.800 -0.041 0.000 2.389 27 Q HA 0.479 5.120 4.340 0.503 0.000 0.277 27 Q C -1.024 174.888 176.000 -0.146 0.000 1.082 27 Q CA -0.529 55.216 55.803 -0.098 0.000 0.810 27 Q CB 2.270 30.926 28.738 -0.137 0.000 1.374 27 Q HN 0.282 nan 8.270 nan 0.000 0.422 28 S N 1.836 117.433 115.700 -0.172 0.000 2.558 28 S HA 0.126 4.897 4.470 0.503 0.000 0.293 28 S C 0.270 174.628 174.600 -0.404 0.000 1.292 28 S CA 0.119 58.210 58.200 -0.181 0.000 1.063 28 S CB 0.146 63.255 63.200 -0.150 0.000 0.831 28 S HN 0.478 nan 8.310 nan 0.000 0.499 29 L N 3.656 124.763 121.223 -0.193 0.000 2.718 29 L HA 0.450 5.092 4.340 0.503 0.000 0.166 29 L C 0.814 177.644 176.870 -0.065 0.000 1.893 29 L CA -1.262 53.438 54.840 -0.234 0.000 2.845 29 L CB -0.425 41.658 42.059 0.040 0.000 2.993 29 L HN 0.637 nan 8.230 nan 0.000 0.684 30 K N 0.992 121.377 120.400 -0.025 0.000 2.463 30 K HA -0.242 4.380 4.320 0.503 0.000 0.248 30 K C -0.612 176.059 176.600 0.118 0.000 1.085 30 K CA 0.781 57.084 56.287 0.027 0.000 1.110 30 K CB -0.441 32.014 32.500 -0.075 0.000 0.702 30 K HN 0.397 nan 8.250 nan 0.000 0.420 31 N N 1.397 120.245 118.700 0.247 0.000 2.414 31 N HA 0.102 5.144 4.740 0.503 0.000 0.256 31 N C -0.912 174.873 175.510 0.459 0.000 1.029 31 N CA -0.312 52.916 53.050 0.298 0.000 0.948 31 N CB 0.511 39.255 38.487 0.428 0.000 1.102 31 N HN 0.360 nan 8.380 nan 0.000 0.496 32 Y N 3.293 123.727 120.300 0.223 0.000 2.667 32 Y HA 0.175 5.026 4.550 0.503 0.000 0.340 32 Y C -0.136 175.756 175.900 -0.013 0.000 1.303 32 Y CA -0.613 57.603 58.100 0.194 0.000 1.769 32 Y CB 0.278 38.870 38.460 0.220 0.000 1.804 32 Y HN 0.275 nan 8.280 nan 0.000 0.451 33 L N 2.334 123.578 121.223 0.035 0.000 2.409 33 L HA 0.772 5.413 4.340 0.503 0.000 0.272 33 L C -1.164 175.591 176.870 -0.191 0.000 0.980 33 L CA -0.313 54.338 54.840 -0.314 0.000 0.826 33 L CB 1.488 42.965 42.059 -0.970 0.000 1.268 33 L HN 0.355 nan 8.230 nan 0.000 0.407 34 A N 4.360 127.036 122.820 -0.241 0.000 2.380 34 A HA 0.808 5.430 4.320 0.503 0.000 0.315 34 A C -2.023 175.355 177.584 -0.344 0.000 1.101 34 A CA -0.510 51.415 52.037 -0.187 0.000 0.771 34 A CB 1.044 19.959 19.000 -0.141 0.000 1.287 34 A HN 0.742 nan 8.150 nan 0.000 0.436 35 W N 0.100 121.287 121.300 -0.188 0.000 2.632 35 W HA 0.658 5.620 4.660 0.503 0.000 0.328 35 W C -1.176 175.155 176.519 -0.313 0.000 1.044 35 W CA 0.095 57.407 57.345 -0.056 0.000 1.225 35 W CB 1.506 30.992 29.460 0.043 0.000 1.396 35 W HN 0.601 nan 8.180 nan 0.000 0.499 36 Y N 1.267 121.834 120.300 0.446 0.000 2.485 36 Y HA 0.363 5.214 4.550 0.503 0.000 0.345 36 Y C -0.052 176.014 175.900 0.277 0.000 0.998 36 Y CA -1.301 56.983 58.100 0.307 0.000 1.059 36 Y CB 2.178 40.809 38.460 0.286 0.000 1.234 36 Y HN 0.290 nan 8.280 nan 0.000 0.461 37 Q N 2.859 122.788 119.800 0.215 0.000 2.316 37 Q HA 0.355 4.997 4.340 0.503 0.000 0.264 37 Q C -1.474 174.498 176.000 -0.046 0.000 0.987 37 Q CA -0.854 54.880 55.803 -0.114 0.000 0.852 37 Q CB 1.743 30.370 28.738 -0.184 0.000 1.287 37 Q HN 0.795 nan 8.270 nan 0.000 0.448 38 Q N 4.057 123.792 119.800 -0.108 0.000 2.401 38 Q HA 0.313 4.955 4.340 0.503 0.000 0.260 38 Q C -1.261 174.696 176.000 -0.072 0.000 1.034 38 Q CA -0.438 55.356 55.803 -0.016 0.000 0.737 38 Q CB 1.161 29.972 28.738 0.120 0.000 1.227 38 Q HN 0.514 nan 8.270 nan 0.000 0.488 39 K N 3.375 123.740 120.400 -0.058 0.000 2.168 39 K HA 0.326 4.948 4.320 0.503 0.000 0.258 39 K C -2.397 174.194 176.600 -0.015 0.000 1.010 39 K CA -1.733 54.530 56.287 -0.040 0.000 0.929 39 K CB 0.385 32.870 32.500 -0.025 0.000 0.998 39 K HN 0.411 nan 8.250 nan 0.000 0.479 40 P HA -0.072 nan 4.420 nan 0.000 0.261 40 P C 0.426 177.728 177.300 0.003 0.000 1.183 40 P CA 0.925 64.030 63.100 0.008 0.000 0.761 40 P CB 0.348 32.056 31.700 0.014 0.000 0.785 41 G N 1.847 110.650 108.800 0.005 0.000 2.189 41 G HA2 -0.263 3.999 3.960 0.503 0.000 0.267 41 G HA3 -0.263 3.999 3.960 0.503 0.000 0.267 41 G C 0.066 174.960 174.900 -0.010 0.000 0.975 41 G CA -0.071 45.028 45.100 -0.001 0.000 0.644 41 G HN 0.587 nan 8.290 nan 0.000 0.537 42 Q N -0.010 119.782 119.800 -0.012 0.000 2.241 42 Q HA 0.652 5.294 4.340 0.503 0.000 0.262 42 Q C 0.070 176.055 176.000 -0.026 0.000 1.014 42 Q CA -0.552 55.240 55.803 -0.018 0.000 0.885 42 Q CB 1.511 30.240 28.738 -0.016 0.000 1.311 42 Q HN 0.225 nan 8.270 nan 0.000 0.461 43 S N 1.857 117.538 115.700 -0.032 0.000 2.593 43 S HA 0.221 4.993 4.470 0.503 0.000 0.269 43 S C -2.221 172.360 174.600 -0.032 0.000 1.334 43 S CA -0.895 57.276 58.200 -0.047 0.000 1.015 43 S CB 0.008 63.179 63.200 -0.047 0.000 0.912 43 S HN 0.353 nan 8.310 nan 0.000 0.541 44 P HA 0.188 nan 4.420 nan 0.000 0.269 44 P C -0.714 176.639 177.300 0.087 0.000 1.209 44 P CA -0.169 62.940 63.100 0.014 0.000 0.776 44 P CB 0.369 32.005 31.700 -0.105 0.000 0.876 45 K N 3.019 123.514 120.400 0.159 0.000 2.376 45 K HA 0.381 5.003 4.320 0.503 0.000 0.257 45 K C -0.896 175.828 176.600 0.208 0.000 0.939 45 K CA -1.029 55.342 56.287 0.141 0.000 0.809 45 K CB 0.874 33.395 32.500 0.035 0.000 1.121 45 K HN 0.246 nan 8.250 nan 0.000 0.425 46 L N 5.738 127.066 121.223 0.175 0.000 2.513 46 L HA 0.077 4.718 4.340 0.503 0.000 0.272 46 L C -0.066 176.744 176.870 -0.100 0.000 1.187 46 L CA 0.670 55.466 54.840 -0.074 0.000 0.895 46 L CB 0.312 42.343 42.059 -0.045 0.000 1.147 46 L HN 0.897 nan 8.230 nan 0.000 0.483 47 L N 5.124 126.259 121.223 -0.146 0.000 2.435 47 L HA 0.321 4.963 4.340 0.503 0.000 0.195 47 L C -0.037 176.822 176.870 -0.018 0.000 1.072 47 L CA -0.003 54.778 54.840 -0.097 0.000 0.833 47 L CB 0.156 42.152 42.059 -0.106 0.000 1.081 47 L HN 0.451 nan 8.230 nan 0.000 0.485 48 I N -0.535 120.057 120.570 0.038 0.000 2.686 48 I HA 0.333 4.804 4.170 0.503 0.000 0.295 48 I C -1.112 175.072 176.117 0.112 0.000 1.114 48 I CA -0.626 60.724 61.300 0.083 0.000 1.038 48 I CB 1.857 39.977 38.000 0.200 0.000 1.238 48 I HN 0.042 nan 8.210 nan 0.000 0.420 49 Y N 1.322 121.595 120.300 -0.044 0.000 2.677 49 Y HA 0.601 5.453 4.550 0.503 0.000 0.334 49 Y C -0.745 175.200 175.900 0.075 0.000 1.154 49 Y CA -1.588 56.441 58.100 -0.118 0.000 1.070 49 Y CB 0.618 38.860 38.460 -0.363 0.000 1.294 49 Y HN 0.558 nan 8.280 nan 0.000 0.475 50 W N 1.231 122.643 121.300 0.188 0.000 6.170 50 W HA -0.249 4.713 4.660 0.503 0.000 0.394 50 W C 1.204 177.787 176.519 0.108 0.000 1.480 50 W CA 2.476 59.910 57.345 0.148 0.000 1.027 50 W CB -1.992 27.533 29.460 0.108 0.000 2.638 50 W HN 1.612 nan 8.180 nan 0.000 1.547 51 A N -2.123 120.869 122.820 0.286 0.000 2.621 51 A HA -0.429 4.192 4.320 0.503 0.000 0.235 51 A C 1.712 179.477 177.584 0.302 0.000 0.477 51 A CA 4.159 56.387 52.037 0.318 0.000 1.115 51 A CB -1.954 17.324 19.000 0.463 0.000 1.400 51 A HN 1.440 nan 8.150 nan 0.000 0.691 52 S N -2.912 112.909 115.700 0.201 0.000 2.787 52 S HA 0.394 5.166 4.470 0.503 0.000 0.255 52 S C 0.328 174.940 174.600 0.020 0.000 1.051 52 S CA 0.921 59.193 58.200 0.119 0.000 1.124 52 S CB 0.105 63.376 63.200 0.117 0.000 1.104 52 S HN 0.860 nan 8.310 nan 0.000 0.623 53 T N 3.679 118.180 114.554 -0.088 0.000 2.737 53 T HA 0.317 4.969 4.350 0.503 0.000 0.296 53 T C -0.198 174.303 174.700 -0.332 0.000 0.922 53 T CA -0.273 61.662 62.100 -0.274 0.000 1.079 53 T CB 0.687 69.236 68.868 -0.531 0.000 0.892 53 T HN 0.328 nan 8.240 nan 0.000 0.514 54 R N 2.941 123.359 120.500 -0.136 0.000 2.234 54 R HA 0.172 4.814 4.340 0.503 0.000 0.324 54 R C 0.190 176.483 176.300 -0.011 0.000 1.054 54 R CA -0.601 55.469 56.100 -0.049 0.000 0.912 54 R CB 0.490 30.796 30.300 0.010 0.000 1.030 54 R HN 0.499 nan 8.270 nan 0.000 0.455 55 E N 2.294 122.524 120.200 0.051 0.000 2.415 55 E HA -0.006 4.646 4.350 0.503 0.000 0.262 55 E C -0.784 175.854 176.600 0.063 0.000 1.038 55 E CA 0.423 56.900 56.400 0.129 0.000 0.921 55 E CB 0.817 30.585 29.700 0.113 0.000 0.950 55 E HN 0.512 nan 8.360 nan 0.000 0.438 56 S N 2.150 117.889 115.700 0.065 0.000 2.549 56 S HA 0.397 5.168 4.470 0.503 0.000 0.286 56 S C 1.086 175.701 174.600 0.024 0.000 1.314 56 S CA 0.495 58.719 58.200 0.041 0.000 1.062 56 S CB 0.527 63.750 63.200 0.038 0.000 0.865 56 S HN 0.833 nan 8.310 nan 0.000 0.498 57 G N 1.615 110.428 108.800 0.023 0.000 2.258 57 G HA2 -0.255 4.007 3.960 0.503 0.000 0.233 57 G HA3 -0.255 4.007 3.960 0.503 0.000 0.233 57 G C 0.127 175.037 174.900 0.016 0.000 1.006 57 G CA -0.091 45.019 45.100 0.017 0.000 0.620 57 G HN 0.752 nan 8.290 nan 0.000 0.511 58 V N 3.565 123.484 119.914 0.009 0.000 2.479 58 V HA 0.363 4.785 4.120 0.503 0.000 0.281 58 V C -1.219 174.925 176.094 0.083 0.000 1.031 58 V CA -0.917 61.381 62.300 -0.003 0.000 1.038 58 V CB 0.889 32.682 31.823 -0.050 0.000 0.981 58 V HN 0.201 nan 8.190 nan 0.000 0.478 59 P HA 0.013 nan 4.420 nan 0.000 0.264 59 P C 0.387 177.825 177.300 0.230 0.000 1.179 59 P CA 0.067 63.296 63.100 0.215 0.000 0.763 59 P CB 0.452 32.340 31.700 0.313 0.000 0.806 60 D N 2.552 123.023 120.400 0.118 0.000 2.309 60 D HA -0.148 4.794 4.640 0.503 0.000 0.212 60 D C 1.748 178.071 176.300 0.038 0.000 0.968 60 D CA 0.804 54.848 54.000 0.073 0.000 0.882 60 D CB -0.142 40.679 40.800 0.034 0.000 0.918 60 D HN 0.497 nan 8.370 nan 0.000 0.503 61 R N 0.502 121.004 120.500 0.003 0.000 2.237 61 R HA -0.081 4.561 4.340 0.503 0.000 0.219 61 R C 0.192 176.310 176.300 -0.302 0.000 1.080 61 R CA 0.329 56.325 56.100 -0.173 0.000 0.995 61 R CB -0.811 29.329 30.300 -0.266 0.000 0.875 61 R HN 0.103 nan 8.270 nan 0.000 0.462 62 F N 2.000 121.912 119.950 -0.063 0.000 2.404 62 F HA 0.301 5.130 4.527 0.503 0.000 0.358 62 F C 0.147 175.885 175.800 -0.104 0.000 1.120 62 F CA -0.155 57.786 58.000 -0.099 0.000 1.144 62 F CB 1.848 40.811 39.000 -0.063 0.000 1.133 62 F HN -0.226 nan 8.300 nan 0.000 0.495 63 T N 2.425 116.974 114.554 -0.008 0.000 2.879 63 T HA 0.558 5.210 4.350 0.503 0.000 0.290 63 T C 0.103 174.744 174.700 -0.098 0.000 0.993 63 T CA -0.890 61.189 62.100 -0.035 0.000 0.975 63 T CB 1.515 70.355 68.868 -0.048 0.000 0.981 63 T HN 0.764 nan 8.240 nan 0.000 0.439 64 G N 1.800 110.572 108.800 -0.046 0.000 2.367 64 G HA2 0.631 4.893 3.960 0.503 0.000 0.314 64 G HA3 0.631 4.893 3.960 0.503 0.000 0.314 64 G C -0.287 174.670 174.900 0.095 0.000 1.130 64 G CA -0.491 44.603 45.100 -0.009 0.000 0.864 64 G HN 0.864 nan 8.290 nan 0.000 0.486 65 S N 0.027 115.821 115.700 0.156 0.000 2.705 65 S HA 0.962 5.734 4.470 0.503 0.000 0.280 65 S C 0.050 174.796 174.600 0.242 0.000 1.174 65 S CA -0.038 58.259 58.200 0.161 0.000 0.823 65 S CB 1.626 64.866 63.200 0.066 0.000 1.162 65 S HN 2.525 nan 8.310 nan 0.000 0.487 66 G N -0.319 108.551 108.800 0.117 0.000 2.525 66 G HA2 0.401 4.663 3.960 0.503 0.000 0.685 66 G HA3 0.401 4.663 3.960 0.503 0.000 0.685 66 G C -0.533 174.283 174.900 -0.140 0.000 1.290 66 G CA -0.110 44.954 45.100 -0.061 0.000 0.915 66 G HN 1.858 nan 8.290 nan 0.000 0.548 67 S N -1.438 113.953 115.700 -0.514 0.000 2.578 67 S HA 0.799 5.571 4.470 0.503 0.000 0.272 67 S C 1.074 175.376 174.600 -0.497 0.000 1.145 67 S CA 1.317 59.318 58.200 -0.333 0.000 0.835 67 S CB 0.931 64.074 63.200 -0.095 0.000 1.104 67 S HN 3.011 nan 8.310 nan 0.000 0.458 68 G N 2.280 110.981 108.800 -0.165 0.000 2.846 68 G HA2 -0.369 3.893 3.960 0.503 0.000 0.317 68 G HA3 -0.369 3.893 3.960 0.503 0.000 0.317 68 G C 1.044 175.905 174.900 -0.064 0.000 1.210 68 G CA 1.704 46.749 45.100 -0.092 0.000 0.972 68 G HN 1.970 nan 8.290 nan 0.000 0.567 69 T N -1.743 112.718 114.554 -0.155 0.000 3.040 69 T HA 0.414 5.066 4.350 0.503 0.000 0.250 69 T C 0.250 174.888 174.700 -0.104 0.000 1.058 69 T CA 1.207 63.283 62.100 -0.040 0.000 0.988 69 T CB 0.409 69.257 68.868 -0.034 0.000 0.993 69 T HN 0.556 nan 8.240 nan 0.000 0.519 70 D N 0.456 120.559 120.400 -0.495 0.000 2.787 70 D HA 0.515 5.457 4.640 0.503 0.000 0.246 70 D C -1.501 174.408 176.300 -0.651 0.000 1.150 70 D CA -0.360 53.442 54.000 -0.331 0.000 0.864 70 D CB 1.979 42.686 40.800 -0.155 0.000 1.481 70 D HN 0.194 nan 8.370 nan 0.000 0.509 71 F N 0.042 120.085 119.950 0.154 0.000 2.599 71 F HA 0.457 5.285 4.527 0.503 0.000 0.311 71 F C 0.252 176.270 175.800 0.363 0.000 1.076 71 F CA -0.542 57.615 58.000 0.263 0.000 0.937 71 F CB 2.516 41.697 39.000 0.303 0.000 1.282 71 F HN -0.054 nan 8.300 nan 0.000 0.460 72 T N 2.737 117.592 114.554 0.503 0.000 2.916 72 T HA 0.548 5.200 4.350 0.503 0.000 0.298 72 T C -1.764 172.865 174.700 -0.118 0.000 1.031 72 T CA -0.478 61.748 62.100 0.210 0.000 0.993 72 T CB 1.909 70.817 68.868 0.067 0.000 1.045 72 T HN 0.425 nan 8.240 nan 0.000 0.454 73 L N 3.037 123.897 121.223 -0.606 0.000 2.313 73 L HA 0.702 5.343 4.340 0.503 0.000 0.283 73 L C -0.483 176.100 176.870 -0.478 0.000 1.013 73 L CA 0.138 54.441 54.840 -0.895 0.000 0.816 73 L CB 1.441 42.499 42.059 -1.669 0.000 1.236 73 L HN 0.666 nan 8.230 nan 0.000 0.419 74 T N 6.455 120.806 114.554 -0.338 0.000 2.792 74 T HA 0.613 5.265 4.350 0.503 0.000 0.280 74 T C -0.257 174.264 174.700 -0.298 0.000 0.990 74 T CA -0.128 61.816 62.100 -0.260 0.000 0.960 74 T CB 0.868 69.633 68.868 -0.171 0.000 0.939 74 T HN 0.411 nan 8.240 nan 0.000 0.439 75 I N 3.681 124.044 120.570 -0.345 0.000 2.355 75 I HA 0.323 4.794 4.170 0.503 0.000 0.288 75 I C 0.908 176.828 176.117 -0.328 0.000 0.999 75 I CA -0.836 60.183 61.300 -0.468 0.000 1.163 75 I CB 1.473 39.112 38.000 -0.602 0.000 1.316 75 I HN 0.628 nan 8.210 nan 0.000 0.454 76 T N 0.833 115.212 114.554 -0.292 0.000 2.918 76 T HA 0.311 4.963 4.350 0.503 0.000 0.283 76 T C 0.558 175.139 174.700 -0.199 0.000 1.001 76 T CA -0.663 61.318 62.100 -0.198 0.000 1.041 76 T CB 1.364 70.146 68.868 -0.144 0.000 1.028 76 T HN 0.595 nan 8.240 nan 0.000 0.511 77 S N 0.021 115.637 115.700 -0.140 0.000 3.524 77 S HA -0.120 4.652 4.470 0.503 0.000 0.377 77 S C 0.594 175.114 174.600 -0.132 0.000 0.949 77 S CA 0.290 58.422 58.200 -0.113 0.000 1.264 77 S CB -2.668 60.477 63.200 -0.091 0.000 0.918 77 S HN 1.660 nan 8.310 nan 0.000 0.517 78 V N -0.578 119.252 119.914 -0.140 0.000 2.788 78 V HA 0.260 4.682 4.120 0.503 0.000 0.307 78 V C 0.495 176.542 176.094 -0.078 0.000 1.069 78 V CA -0.027 62.191 62.300 -0.135 0.000 1.173 78 V CB 0.567 32.320 31.823 -0.116 0.000 0.925 78 V HN 0.561 nan 8.190 nan 0.000 0.492 79 Q N 2.938 122.707 119.800 -0.051 0.000 2.348 79 Q HA 0.668 5.310 4.340 0.503 0.000 0.271 79 Q C 1.207 177.209 176.000 0.004 0.000 1.067 79 Q CA -0.451 55.342 55.803 -0.017 0.000 0.839 79 Q CB 2.113 30.855 28.738 0.005 0.000 1.354 79 Q HN 0.894 nan 8.270 nan 0.000 0.447 80 A N 1.566 124.382 122.820 -0.006 0.000 1.948 80 A HA -0.284 4.338 4.320 0.503 0.000 0.220 80 A C 1.744 179.337 177.584 0.015 0.000 1.177 80 A CA 2.304 54.335 52.037 -0.010 0.000 0.636 80 A CB -0.612 18.370 19.000 -0.030 0.000 0.815 80 A HN 0.902 nan 8.150 nan 0.000 0.449 81 E N -0.494 119.726 120.200 0.033 0.000 2.478 81 E HA -0.138 4.514 4.350 0.503 0.000 0.198 81 E C 0.379 177.043 176.600 0.105 0.000 1.046 81 E CA 0.968 57.400 56.400 0.053 0.000 0.870 81 E CB -0.229 29.504 29.700 0.055 0.000 0.818 81 E HN 0.476 nan 8.360 nan 0.000 0.527 82 D N 1.017 121.501 120.400 0.140 0.000 2.363 82 D HA -0.017 4.925 4.640 0.503 0.000 0.220 82 D C 0.623 177.075 176.300 0.254 0.000 0.994 82 D CA 0.086 54.240 54.000 0.257 0.000 0.890 82 D CB -0.170 40.772 40.800 0.237 0.000 0.906 82 D HN 0.248 nan 8.370 nan 0.000 0.530 83 L N 0.956 122.264 121.223 0.142 0.000 2.706 83 L HA 0.178 4.820 4.340 0.503 0.000 0.282 83 L C -0.199 176.718 176.870 0.078 0.000 1.219 83 L CA 0.334 55.240 54.840 0.110 0.000 0.935 83 L CB -0.201 41.885 42.059 0.045 0.000 1.204 83 L HN 0.050 nan 8.230 nan 0.000 0.491 84 A N 3.597 126.458 122.820 0.068 0.000 2.522 84 A HA 0.603 5.224 4.320 0.503 0.000 0.291 84 A C -1.384 176.122 177.584 -0.128 0.000 1.039 84 A CA -0.394 51.571 52.037 -0.121 0.000 0.643 84 A CB 0.517 19.264 19.000 -0.421 0.000 1.310 84 A HN 0.539 nan 8.150 nan 0.000 0.436 85 V N 1.050 120.845 119.914 -0.197 0.000 2.439 85 V HA 0.476 4.898 4.120 0.503 0.000 0.282 85 V C -1.047 174.811 176.094 -0.392 0.000 1.039 85 V CA -0.113 62.056 62.300 -0.219 0.000 0.913 85 V CB 0.719 32.414 31.823 -0.214 0.000 0.983 85 V HN 0.669 nan 8.190 nan 0.000 0.460 86 Y N 4.003 124.234 120.300 -0.116 0.000 2.331 86 Y HA 0.599 5.451 4.550 0.503 0.000 0.338 86 Y C -0.423 175.474 175.900 -0.004 0.000 0.992 86 Y CA -0.463 57.693 58.100 0.093 0.000 1.121 86 Y CB 1.373 39.967 38.460 0.223 0.000 1.184 86 Y HN 0.531 nan 8.280 nan 0.000 0.469 87 Y N 2.131 122.713 120.300 0.470 0.000 2.376 87 Y HA 0.499 5.351 4.550 0.503 0.000 0.340 87 Y C 0.178 176.246 175.900 0.280 0.000 0.965 87 Y CA -1.246 57.074 58.100 0.366 0.000 1.078 87 Y CB 1.303 39.964 38.460 0.334 0.000 1.193 87 Y HN 0.743 nan 8.280 nan 0.000 0.452 88 c N 2.082 120.716 118.600 0.057 0.000 2.335 88 c HA 0.848 5.720 4.570 0.503 0.000 0.363 88 c C -0.568 173.447 174.090 -0.125 0.000 1.198 88 c CA -1.011 55.048 56.329 -0.449 0.000 2.279 88 c CB 1.159 42.972 42.510 -1.161 0.000 2.334 88 c HN 0.940 nan 8.230 nan 0.000 0.559 89 K N 1.701 121.941 120.400 -0.266 0.000 2.565 89 K HA 0.383 5.005 4.320 0.503 0.000 0.251 89 K C -1.182 175.229 176.600 -0.314 0.000 0.956 89 K CA -0.035 56.026 56.287 -0.377 0.000 0.809 89 K CB 1.770 33.924 32.500 -0.576 0.000 1.267 89 K HN 0.985 nan 8.250 nan 0.000 0.438 90 Q N 1.280 120.917 119.800 -0.271 0.000 2.235 90 Q HA 0.352 4.993 4.340 0.503 0.000 0.250 90 Q C -0.238 175.716 176.000 -0.077 0.000 0.909 90 Q CA -0.245 55.478 55.803 -0.134 0.000 0.910 90 Q CB 1.731 30.423 28.738 -0.075 0.000 1.223 90 Q HN 0.486 nan 8.270 nan 0.000 0.432 91 S N 0.831 116.570 115.700 0.066 0.000 2.855 91 S HA 0.101 4.873 4.470 0.503 0.000 0.249 91 S C 0.302 175.073 174.600 0.285 0.000 1.033 91 S CA -0.525 57.725 58.200 0.084 0.000 1.038 91 S CB -0.436 62.752 63.200 -0.020 0.000 0.960 91 S HN 0.685 nan 8.310 nan 0.000 0.548 92 Y N 2.900 123.328 120.300 0.213 0.000 2.263 92 Y HA 0.232 5.084 4.550 0.503 0.000 0.292 92 Y C 0.716 176.691 175.900 0.125 0.000 1.130 92 Y CA 1.260 59.493 58.100 0.223 0.000 1.179 92 Y CB 0.088 38.579 38.460 0.051 0.000 0.998 92 Y HN 0.543 nan 8.280 nan 0.000 0.532 93 N N 0.726 119.572 118.700 0.244 0.000 2.577 93 N HA 0.273 5.315 4.740 0.503 0.000 0.275 93 N C -0.757 174.797 175.510 0.073 0.000 1.091 93 N CA -0.168 52.962 53.050 0.132 0.000 0.843 93 N CB 0.477 39.086 38.487 0.203 0.000 1.295 93 N HN 0.298 nan 8.380 nan 0.000 0.530 94 L N 0.292 121.536 121.223 0.034 0.000 6.593 94 L HA -0.380 4.262 4.340 0.503 0.000 0.053 94 L C -0.491 176.374 176.870 -0.009 0.000 1.816 94 L CA 1.093 55.937 54.840 0.008 0.000 1.701 94 L CB -0.815 41.247 42.059 0.006 0.000 2.696 94 L HN 0.614 nan 8.230 nan 0.000 1.037 95 R N -1.258 119.218 120.500 -0.041 0.000 2.626 95 R HA 0.719 5.361 4.340 0.503 0.000 0.274 95 R C -1.406 174.815 176.300 -0.131 0.000 1.031 95 R CA -0.410 55.618 56.100 -0.120 0.000 0.898 95 R CB 2.185 32.369 30.300 -0.194 0.000 1.222 95 R HN 0.463 nan 8.270 nan 0.000 0.455 96 T N 1.919 116.345 114.554 -0.213 0.000 2.993 96 T HA 0.517 5.169 4.350 0.503 0.000 0.312 96 T C -1.183 173.348 174.700 -0.281 0.000 1.115 96 T CA -0.593 61.422 62.100 -0.141 0.000 1.027 96 T CB 0.816 69.656 68.868 -0.045 0.000 1.116 96 T HN 0.203 nan 8.240 nan 0.000 0.464 97 F N 1.335 121.261 119.950 -0.040 0.000 2.397 97 F HA 0.639 5.468 4.527 0.503 0.000 0.331 97 F C 1.346 177.165 175.800 0.032 0.000 1.090 97 F CA -0.214 57.770 58.000 -0.026 0.000 1.065 97 F CB 1.004 39.943 39.000 -0.102 0.000 1.184 97 F HN 0.707 nan 8.300 nan 0.000 0.499 98 G N 0.329 109.286 108.800 0.261 0.000 2.621 98 G HA2 0.382 4.644 3.960 0.503 0.000 0.271 98 G HA3 0.382 4.644 3.960 0.503 0.000 0.271 98 G C 0.934 176.034 174.900 0.333 0.000 1.236 98 G CA -0.299 44.931 45.100 0.217 0.000 0.958 98 G HN 0.900 nan 8.290 nan 0.000 0.512 99 G N -1.633 107.313 108.800 0.242 0.000 2.920 99 G HA2 0.489 4.751 3.960 0.503 0.000 0.208 99 G HA3 0.489 4.751 3.960 0.503 0.000 0.208 99 G C 0.939 175.969 174.900 0.216 0.000 1.159 99 G CA 0.918 46.163 45.100 0.242 0.000 0.784 99 G HN 1.934 nan 8.290 nan 0.000 0.535 100 G N -1.428 107.426 108.800 0.090 0.000 2.705 100 G HA2 0.080 4.342 3.960 0.503 0.000 0.686 100 G HA3 0.080 4.342 3.960 0.503 0.000 0.686 100 G C -0.542 174.300 174.900 -0.096 0.000 1.285 100 G CA -0.367 44.529 45.100 -0.340 0.000 0.800 100 G HN 0.544 nan 8.290 nan 0.000 0.611 101 T N 2.254 116.782 114.554 -0.043 0.000 2.792 101 T HA 0.561 5.213 4.350 0.503 0.000 0.280 101 T C 0.113 174.861 174.700 0.079 0.000 0.990 101 T CA -0.586 61.553 62.100 0.065 0.000 0.960 101 T CB 1.343 70.303 68.868 0.154 0.000 0.939 101 T HN 0.586 nan 8.240 nan 0.000 0.439 102 K N 2.645 123.082 120.400 0.060 0.000 2.284 102 K HA 0.440 5.062 4.320 0.503 0.000 0.287 102 K C -0.619 176.056 176.600 0.125 0.000 1.081 102 K CA -0.550 55.783 56.287 0.076 0.000 0.910 102 K CB 0.494 33.025 32.500 0.052 0.000 1.088 102 K HN 0.310 nan 8.250 nan 0.000 0.478 103 L N 3.051 124.390 121.223 0.193 0.000 2.257 103 L HA 0.288 4.930 4.340 0.503 0.000 0.290 103 L C -0.470 176.492 176.870 0.153 0.000 1.044 103 L CA 0.371 55.323 54.840 0.187 0.000 0.810 103 L CB 0.472 42.694 42.059 0.272 0.000 1.193 103 L HN 0.607 nan 8.230 nan 0.000 0.425 104 E N 4.550 124.828 120.200 0.130 0.000 2.264 104 E HA 0.534 5.186 4.350 0.503 0.000 0.260 104 E C -1.069 175.602 176.600 0.118 0.000 0.961 104 E CA -1.015 55.468 56.400 0.139 0.000 0.834 104 E CB 2.013 31.828 29.700 0.192 0.000 1.230 104 E HN 0.405 nan 8.360 nan 0.000 0.412 105 I N 1.650 122.288 120.570 0.114 0.000 2.433 105 I HA 0.276 4.747 4.170 0.503 0.000 0.292 105 I C -0.043 176.121 176.117 0.079 0.000 1.001 105 I CA -0.624 60.711 61.300 0.059 0.000 1.119 105 I CB 1.359 39.358 38.000 -0.001 0.000 1.289 105 I HN 0.372 nan 8.210 nan 0.000 0.438 106 K N 6.743 127.165 120.400 0.038 0.000 2.174 106 K HA 0.575 5.196 4.320 0.503 0.000 0.275 106 K C -0.332 176.129 176.600 -0.232 0.000 1.015 106 K CA -0.409 55.876 56.287 -0.003 0.000 0.933 106 K CB 1.410 33.950 32.500 0.067 0.000 1.025 106 K HN 0.781 nan 8.250 nan 0.000 0.463 107 R N 1.298 121.441 120.500 -0.594 0.000 2.810 107 R HA 0.590 5.232 4.340 0.503 0.000 0.266 107 R C -1.231 174.827 176.300 -0.403 0.000 1.061 107 R CA -1.078 54.733 56.100 -0.481 0.000 0.943 107 R CB 0.546 30.552 30.300 -0.491 0.000 1.237 107 R HN 0.474 nan 8.270 nan 0.000 0.459 108 A N 1.147 123.856 122.820 -0.183 0.000 2.531 108 A HA 0.117 4.738 4.320 0.503 0.000 0.236 108 A C -0.546 177.075 177.584 0.062 0.000 1.062 108 A CA 0.102 52.118 52.037 -0.034 0.000 0.760 108 A CB -0.305 18.690 19.000 -0.008 0.000 0.995 108 A HN 0.643 nan 8.150 nan 0.000 0.501 109 D N 0.471 120.992 120.400 0.201 0.000 2.472 109 D HA 0.416 5.357 4.640 0.503 0.000 0.237 109 D C 0.170 176.638 176.300 0.279 0.000 1.141 109 D CA 1.647 55.853 54.000 0.342 0.000 0.875 109 D CB 0.745 41.702 40.800 0.262 0.000 1.192 109 D HN 0.784 nan 8.370 nan 0.000 0.450 110 A N 1.059 124.102 122.820 0.373 0.000 2.427 110 A HA 0.675 5.297 4.320 0.503 0.000 0.298 110 A C -0.410 177.331 177.584 0.261 0.000 1.036 110 A CA -0.703 51.491 52.037 0.262 0.000 0.701 110 A CB 1.437 20.562 19.000 0.208 0.000 1.250 110 A HN 0.554 nan 8.150 nan 0.000 0.412 111 A N 3.980 126.904 122.820 0.174 0.000 2.425 111 A HA 0.689 5.311 4.320 0.503 0.000 0.249 111 A C -2.145 175.473 177.584 0.057 0.000 1.084 111 A CA -1.171 50.925 52.037 0.099 0.000 0.781 111 A CB -0.347 18.707 19.000 0.090 0.000 1.019 111 A HN 0.610 nan 8.150 nan 0.000 0.490 112 P HA 0.191 nan 4.420 nan 0.000 0.274 112 P C -0.486 176.840 177.300 0.042 0.000 1.231 112 P CA 0.036 63.163 63.100 0.044 0.000 0.790 112 P CB 0.631 32.235 31.700 -0.159 0.000 0.951 113 T N 1.513 116.118 114.554 0.085 0.000 2.743 113 T HA 0.325 4.977 4.350 0.503 0.000 0.292 113 T C -0.005 174.739 174.700 0.074 0.000 0.972 113 T CA -0.314 61.825 62.100 0.065 0.000 0.967 113 T CB 0.378 69.289 68.868 0.071 0.000 0.926 113 T HN 0.083 nan 8.240 nan 0.000 0.459 114 V N 3.621 123.555 119.914 0.035 0.000 2.398 114 V HA 0.592 5.014 4.120 0.503 0.000 0.286 114 V C -0.013 176.086 176.094 0.009 0.000 1.026 114 V CA -0.634 61.676 62.300 0.017 0.000 0.868 114 V CB 1.769 33.561 31.823 -0.051 0.000 0.982 114 V HN 0.926 nan 8.190 nan 0.000 0.443 115 S N 5.008 120.730 115.700 0.037 0.000 2.538 115 S HA 0.692 5.464 4.470 0.503 0.000 0.288 115 S C -0.654 173.788 174.600 -0.264 0.000 1.108 115 S CA -0.412 57.726 58.200 -0.104 0.000 0.971 115 S CB 1.960 65.195 63.200 0.059 0.000 1.041 115 S HN 0.680 nan 8.310 nan 0.000 0.483 116 I N 2.618 122.913 120.570 -0.459 0.000 2.603 116 I HA 0.676 5.147 4.170 0.503 0.000 0.300 116 I C -1.883 173.812 176.117 -0.704 0.000 1.017 116 I CA -1.109 60.003 61.300 -0.313 0.000 1.098 116 I CB 1.029 39.049 38.000 0.033 0.000 1.279 116 I HN 0.573 nan 8.210 nan 0.000 0.437 117 F N 7.126 127.073 119.950 -0.006 0.000 2.539 117 F HA 0.512 5.339 4.527 0.500 0.000 0.318 117 F C -2.213 173.419 175.800 -0.279 0.000 1.135 117 F CA -2.031 55.875 58.000 -0.157 0.000 0.915 117 F CB 1.458 40.369 39.000 -0.148 0.000 1.176 117 F HN 0.251 nan 8.300 nan 0.000 0.440 118 P HA 0.200 nan 4.420 nan 0.000 0.272 118 P C -2.672 174.457 177.300 -0.286 0.000 1.240 118 P CA -1.423 61.264 63.100 -0.687 0.000 0.791 118 P CB 0.055 31.215 31.700 -0.901 0.000 0.978 119 P HA 0.013 nan 4.420 nan 0.000 0.267 119 P C 0.207 177.393 177.300 -0.190 0.000 1.200 119 P CA 0.274 63.195 63.100 -0.298 0.000 0.772 119 P CB 0.037 31.426 31.700 -0.519 0.000 0.855 120 S N 0.436 116.051 115.700 -0.142 0.000 2.592 120 S HA 0.128 4.900 4.470 0.503 0.000 0.271 120 S C 1.463 176.016 174.600 -0.077 0.000 1.326 120 S CA 0.121 58.265 58.200 -0.093 0.000 1.024 120 S CB 0.535 63.688 63.200 -0.078 0.000 0.921 120 S HN 0.499 nan 8.310 nan 0.000 0.527 121 S N 1.097 116.768 115.700 -0.048 0.000 2.399 121 S HA -0.200 4.572 4.470 0.503 0.000 0.231 121 S C 1.687 176.267 174.600 -0.033 0.000 1.022 121 S CA 0.981 59.163 58.200 -0.030 0.000 0.983 121 S CB -0.820 62.371 63.200 -0.014 0.000 0.803 121 S HN 0.889 nan 8.310 nan 0.000 0.480 122 E N 1.643 121.820 120.200 -0.037 0.000 2.110 122 E HA -0.284 4.368 4.350 0.503 0.000 0.193 122 E C 2.176 178.750 176.600 -0.043 0.000 0.988 122 E CA 1.399 57.778 56.400 -0.035 0.000 0.804 122 E CB -0.622 29.058 29.700 -0.034 0.000 0.745 122 E HN 0.793 nan 8.360 nan 0.000 0.458 123 Q N 0.723 120.486 119.800 -0.061 0.000 2.083 123 Q HA -0.042 4.600 4.340 0.503 0.000 0.198 123 Q C 2.543 178.502 176.000 -0.068 0.000 0.969 123 Q CA 0.711 56.471 55.803 -0.072 0.000 0.838 123 Q CB 0.019 28.696 28.738 -0.102 0.000 0.900 123 Q HN 0.305 nan 8.270 nan 0.000 0.436 124 L N 0.108 121.289 121.223 -0.071 0.000 2.083 124 L HA -0.175 4.467 4.340 0.503 0.000 0.209 124 L C 2.408 179.266 176.870 -0.021 0.000 1.083 124 L CA 1.462 56.272 54.840 -0.050 0.000 0.752 124 L CB -0.535 41.505 42.059 -0.032 0.000 0.899 124 L HN 0.254 nan 8.230 nan 0.000 0.433 125 T N -0.980 113.563 114.554 -0.020 0.000 2.803 125 T HA -0.172 4.479 4.350 0.503 0.000 0.269 125 T C 1.866 176.558 174.700 -0.012 0.000 1.052 125 T CA 1.652 63.746 62.100 -0.011 0.000 1.136 125 T CB -0.243 68.618 68.868 -0.011 0.000 0.864 125 T HN 0.527 nan 8.240 nan 0.000 0.467 126 S N -0.076 115.612 115.700 -0.020 0.000 2.575 126 S HA 0.425 5.197 4.470 0.503 0.000 0.215 126 S C 1.658 176.247 174.600 -0.017 0.000 0.966 126 S CA 0.458 58.647 58.200 -0.019 0.000 0.911 126 S CB 0.044 63.230 63.200 -0.023 0.000 0.780 126 S HN 0.698 nan 8.310 nan 0.000 0.514 127 G N -0.447 108.344 108.800 -0.016 0.000 2.179 127 G HA2 -0.021 4.241 3.960 0.503 0.000 0.220 127 G HA3 -0.021 4.241 3.960 0.503 0.000 0.220 127 G C 0.285 175.175 174.900 -0.018 0.000 0.990 127 G CA -0.332 44.763 45.100 -0.009 0.000 0.646 127 G HN 1.132 nan 8.290 nan 0.000 0.517 128 G N -0.825 107.950 108.800 -0.042 0.000 2.473 128 G HA2 0.879 5.141 3.960 0.503 0.000 0.321 128 G HA3 0.879 5.141 3.960 0.503 0.000 0.321 128 G C -0.441 174.385 174.900 -0.124 0.000 1.200 128 G CA -0.090 44.970 45.100 -0.067 0.000 0.963 128 G HN 1.645 nan 8.290 nan 0.000 0.483 129 A N 0.641 123.358 122.820 -0.171 0.000 2.499 129 A HA 0.689 5.311 4.320 0.503 0.000 0.280 129 A C -0.311 177.085 177.584 -0.313 0.000 1.135 129 A CA -0.456 51.379 52.037 -0.337 0.000 0.744 129 A CB 1.098 19.778 19.000 -0.534 0.000 1.213 129 A HN 0.688 nan 8.150 nan 0.000 0.434 130 S N 1.051 116.583 115.700 -0.281 0.000 2.442 130 S HA 0.586 5.358 4.470 0.503 0.000 0.297 130 S C -0.068 174.385 174.600 -0.246 0.000 1.131 130 S CA -0.484 57.573 58.200 -0.238 0.000 1.092 130 S CB 1.397 64.497 63.200 -0.167 0.000 0.998 130 S HN 0.615 nan 8.310 nan 0.000 0.478 131 V N 3.953 123.714 119.914 -0.255 0.000 2.435 131 V HA 0.538 4.960 4.120 0.503 0.000 0.290 131 V C -0.227 175.841 176.094 -0.042 0.000 1.030 131 V CA -0.647 61.581 62.300 -0.119 0.000 0.881 131 V CB 1.542 33.322 31.823 -0.071 0.000 0.983 131 V HN 0.657 nan 8.190 nan 0.000 0.445 132 V N 3.067 123.072 119.914 0.152 0.000 2.680 132 V HA 0.509 4.931 4.120 0.503 0.000 0.309 132 V C -0.386 175.865 176.094 0.262 0.000 1.052 132 V CA -0.435 61.942 62.300 0.128 0.000 0.908 132 V CB 1.956 33.686 31.823 -0.156 0.000 1.001 132 V HN 0.979 nan 8.190 nan 0.000 0.431 133 C N 4.680 124.088 119.300 0.180 0.000 2.396 133 C HA 0.690 5.452 4.460 0.503 0.000 0.321 133 C C -0.612 174.344 174.990 -0.056 0.000 1.233 133 C CA -0.755 58.280 59.018 0.028 0.000 1.440 133 C CB 0.745 28.419 27.740 -0.110 0.000 2.110 133 C HN 0.681 nan 8.230 nan 0.000 0.473 134 F N 4.801 124.873 119.950 0.204 0.000 2.420 134 F HA 0.631 5.465 4.527 0.511 0.000 0.342 134 F C 0.007 175.847 175.800 0.066 0.000 1.113 134 F CA -1.064 57.019 58.000 0.138 0.000 1.059 134 F CB 0.981 40.099 39.000 0.196 0.000 1.128 134 F HN 0.118 nan 8.300 nan 0.000 0.475 135 L N 3.951 125.322 121.223 0.246 0.000 2.353 135 L HA 0.392 5.034 4.340 0.503 0.000 0.270 135 L C -0.613 176.450 176.870 0.321 0.000 1.003 135 L CA -0.698 54.231 54.840 0.149 0.000 0.862 135 L CB 0.612 42.641 42.059 -0.051 0.000 1.221 135 L HN 0.619 nan 8.230 nan 0.000 0.430 136 N N 2.680 121.541 118.700 0.269 0.000 2.361 136 N HA 0.363 5.405 4.740 0.503 0.000 0.302 136 N C -0.440 175.185 175.510 0.191 0.000 1.074 136 N CA -0.791 52.381 53.050 0.204 0.000 0.850 136 N CB 1.077 39.621 38.487 0.095 0.000 1.228 136 N HN 0.456 nan 8.380 nan 0.000 0.491 137 N N 0.649 119.383 118.700 0.056 0.000 2.708 137 N HA -0.197 4.845 4.740 0.503 0.000 0.255 137 N C -1.479 174.088 175.510 0.096 0.000 1.046 137 N CA 0.697 53.750 53.050 0.004 0.000 0.715 137 N CB -1.343 37.155 38.487 0.019 0.000 0.895 137 N HN 0.412 nan 8.380 nan 0.000 0.545 138 F N -2.070 117.925 119.950 0.074 0.000 2.594 138 F HA 0.859 5.689 4.527 0.504 0.000 0.335 138 F C -0.274 175.696 175.800 0.284 0.000 1.058 138 F CA -1.409 56.618 58.000 0.045 0.000 0.981 138 F CB 1.273 40.121 39.000 -0.252 0.000 1.289 138 F HN 0.004 nan 8.300 nan 0.000 0.490 139 Y N 1.670 122.243 120.300 0.454 0.000 2.480 139 Y HA 0.465 5.316 4.550 0.503 0.000 0.329 139 Y C -2.955 173.300 175.900 0.592 0.000 1.127 139 Y CA -2.221 56.169 58.100 0.484 0.000 1.037 139 Y CB 2.292 40.920 38.460 0.280 0.000 1.320 139 Y HN 0.509 nan 8.280 nan 0.000 0.446 140 P HA 0.139 nan 4.420 nan 0.000 0.289 140 P C -0.126 177.167 177.300 -0.012 0.000 1.299 140 P CA -0.140 62.548 63.100 -0.687 0.000 0.766 140 P CB 1.270 32.675 31.700 -0.492 0.000 1.226 141 K N -0.620 119.564 120.400 -0.361 0.000 2.211 141 K HA -0.065 4.556 4.320 0.503 0.000 0.203 141 K C 0.073 176.795 176.600 0.203 0.000 1.050 141 K CA 0.868 56.965 56.287 -0.316 0.000 0.945 141 K CB -0.288 31.562 32.500 -1.084 0.000 0.732 141 K HN 0.331 nan 8.250 nan 0.000 0.451 142 D N 1.175 121.606 120.400 0.053 0.000 2.417 142 D HA 0.132 5.074 4.640 0.503 0.000 0.250 142 D C -0.464 175.957 176.300 0.202 0.000 1.166 142 D CA 0.516 54.560 54.000 0.073 0.000 0.881 142 D CB 0.912 41.685 40.800 -0.044 0.000 1.164 142 D HN 0.237 nan 8.370 nan 0.000 0.467 143 I N 1.849 122.561 120.570 0.237 0.000 2.918 143 I HA 0.221 4.692 4.170 0.503 0.000 0.301 143 I C -1.549 174.651 176.117 0.139 0.000 1.312 143 I CA -0.736 60.650 61.300 0.142 0.000 1.007 143 I CB 2.267 40.208 38.000 -0.098 0.000 1.281 143 I HN 0.154 nan 8.210 nan 0.000 0.440 144 N N 5.657 124.381 118.700 0.040 0.000 2.314 144 N HA 0.568 5.609 4.740 0.503 0.000 0.294 144 N C -2.069 173.420 175.510 -0.035 0.000 1.029 144 N CA -0.294 52.777 53.050 0.035 0.000 0.845 144 N CB 2.334 40.830 38.487 0.015 0.000 1.321 144 N HN 0.342 nan 8.380 nan 0.000 0.481 145 V N 3.911 123.804 119.914 -0.035 0.000 2.540 145 V HA 0.447 4.869 4.120 0.503 0.000 0.302 145 V C -0.260 175.770 176.094 -0.107 0.000 1.035 145 V CA -0.766 61.455 62.300 -0.132 0.000 0.873 145 V CB 1.766 33.482 31.823 -0.179 0.000 0.992 145 V HN 0.665 nan 8.190 nan 0.000 0.428 146 K N 2.665 122.958 120.400 -0.178 0.000 2.385 146 K HA 0.554 5.175 4.320 0.503 0.000 0.248 146 K C -1.806 174.652 176.600 -0.236 0.000 0.955 146 K CA -0.771 55.456 56.287 -0.100 0.000 0.816 146 K CB 2.358 34.839 32.500 -0.032 0.000 1.250 146 K HN 0.500 nan 8.250 nan 0.000 0.434 147 W N 1.587 122.880 121.300 -0.011 0.000 2.433 147 W HA 0.418 5.372 4.660 0.490 0.000 0.315 147 W C -0.086 176.407 176.519 -0.043 0.000 1.087 147 W CA -0.485 56.853 57.345 -0.012 0.000 1.205 147 W CB 1.702 31.170 29.460 0.012 0.000 1.288 147 W HN 0.301 nan 8.180 nan 0.000 0.504 148 K N 3.937 124.436 120.400 0.165 0.000 2.324 148 K HA 0.614 5.236 4.320 0.503 0.000 0.253 148 K C -1.018 175.552 176.600 -0.050 0.000 0.932 148 K CA -0.870 55.433 56.287 0.027 0.000 0.799 148 K CB 2.120 34.598 32.500 -0.036 0.000 1.154 148 K HN 0.361 nan 8.250 nan 0.000 0.425 149 I N 2.741 123.206 120.570 -0.175 0.000 2.410 149 I HA 0.102 4.574 4.170 0.503 0.000 0.286 149 I C -0.664 175.234 176.117 -0.365 0.000 1.009 149 I CA -0.487 60.560 61.300 -0.421 0.000 1.111 149 I CB 1.619 39.324 38.000 -0.491 0.000 1.262 149 I HN 0.653 nan 8.210 nan 0.000 0.443 150 D N 5.593 125.784 120.400 -0.347 0.000 2.689 150 D HA -0.195 4.747 4.640 0.503 0.000 0.237 150 D C 1.182 177.402 176.300 -0.132 0.000 1.148 150 D CA 1.715 55.600 54.000 -0.191 0.000 0.656 150 D CB -0.792 39.949 40.800 -0.099 0.000 1.050 150 D HN 1.140 nan 8.370 nan 0.000 0.426 151 G N -1.396 107.327 108.800 -0.129 0.000 2.212 151 G HA2 -0.320 3.941 3.960 0.503 0.000 0.266 151 G HA3 -0.320 3.941 3.960 0.503 0.000 0.266 151 G C 0.386 175.241 174.900 -0.075 0.000 0.978 151 G CA 0.587 45.635 45.100 -0.087 0.000 0.632 151 G HN 0.612 nan 8.290 nan 0.000 0.537 152 S N 0.268 115.912 115.700 -0.093 0.000 2.451 152 S HA 0.509 5.281 4.470 0.503 0.000 0.301 152 S C -0.012 174.553 174.600 -0.059 0.000 1.116 152 S CA -0.504 57.652 58.200 -0.072 0.000 1.093 152 S CB 2.068 65.221 63.200 -0.079 0.000 1.017 152 S HN 0.507 nan 8.310 nan 0.000 0.482 153 E N 2.106 122.290 120.200 -0.027 0.000 2.415 153 E HA 0.119 4.771 4.350 0.503 0.000 0.263 153 E C 0.153 176.761 176.600 0.013 0.000 0.995 153 E CA 0.005 56.408 56.400 0.006 0.000 0.915 153 E CB 0.540 30.247 29.700 0.011 0.000 0.951 153 E HN 0.500 nan 8.360 nan 0.000 0.449 158 V N 2.090 121.978 119.914 -0.043 0.000 2.459 158 V HA 0.580 5.001 4.120 0.503 0.000 0.295 158 V C -0.285 175.829 176.094 0.034 0.000 1.029 158 V CA -0.838 61.447 62.300 -0.025 0.000 0.874 158 V CB 2.062 33.920 31.823 0.058 0.000 0.985 158 V HN 0.140 nan 8.190 nan 0.000 0.438 159 L N 4.768 126.014 121.223 0.038 0.000 2.298 159 L HA 0.533 5.174 4.340 0.503 0.000 0.284 159 L C -0.298 176.630 176.870 0.097 0.000 1.013 159 L CA 0.001 54.880 54.840 0.064 0.000 0.824 159 L CB 1.416 43.498 42.059 0.038 0.000 1.221 159 L HN 0.750 nan 8.230 nan 0.000 0.418 160 N N 1.700 120.477 118.700 0.128 0.000 2.361 160 N HA 0.518 5.560 4.740 0.503 0.000 0.302 160 N C -0.847 174.756 175.510 0.156 0.000 1.074 160 N CA -0.294 52.817 53.050 0.103 0.000 0.850 160 N CB 2.306 40.883 38.487 0.150 0.000 1.228 160 N HN 0.401 nan 8.380 nan 0.000 0.491 161 S N 1.278 117.013 115.700 0.057 0.000 2.572 161 S HA 0.408 5.180 4.470 0.503 0.000 0.274 161 S C -1.809 172.867 174.600 0.127 0.000 1.150 161 S CA -0.665 57.651 58.200 0.192 0.000 0.944 161 S CB 0.747 64.037 63.200 0.150 0.000 1.071 161 S HN 0.486 nan 8.310 nan 0.000 0.479 162 W N 3.484 124.864 121.300 0.134 0.000 2.606 162 W HA 0.342 5.306 4.660 0.506 0.000 0.332 162 W C 0.595 177.188 176.519 0.124 0.000 1.052 162 W CA -0.738 56.697 57.345 0.150 0.000 1.223 162 W CB 1.918 31.461 29.460 0.138 0.000 1.383 162 W HN 0.774 nan 8.180 nan 0.000 0.524 163 T N -0.795 113.949 114.554 0.317 0.000 2.828 163 T HA 0.108 4.759 4.350 0.503 0.000 0.290 163 T C 0.167 175.021 174.700 0.256 0.000 1.019 163 T CA -0.692 61.532 62.100 0.207 0.000 1.031 163 T CB 1.236 70.164 68.868 0.099 0.000 1.001 163 T HN 0.206 nan 8.240 nan 0.000 0.531 164 D N 0.833 121.329 120.400 0.159 0.000 2.361 164 D HA 0.059 5.001 4.640 0.503 0.000 0.239 164 D C 0.516 176.841 176.300 0.041 0.000 1.200 164 D CA -0.096 53.990 54.000 0.142 0.000 0.915 164 D CB 0.478 41.325 40.800 0.079 0.000 1.170 164 D HN 0.685 nan 8.370 nan 0.000 0.444 165 Q N 0.607 120.369 119.800 -0.063 0.000 2.386 165 Q HA -0.077 4.565 4.340 0.503 0.000 0.282 165 Q C -0.644 175.213 176.000 -0.237 0.000 1.050 165 Q CA 0.157 55.689 55.803 -0.450 0.000 0.918 165 Q CB 0.514 28.991 28.738 -0.436 0.000 1.266 165 Q HN 0.309 nan 8.270 nan 0.000 0.423 166 D N 0.811 121.048 120.400 -0.271 0.000 2.351 166 D HA 0.043 4.984 4.640 0.503 0.000 0.251 166 D C 0.235 176.467 176.300 -0.112 0.000 1.137 166 D CA 0.127 54.035 54.000 -0.153 0.000 0.879 166 D CB 0.879 41.591 40.800 -0.146 0.000 1.181 166 D HN 0.513 nan 8.370 nan 0.000 0.448 167 S N 3.032 118.691 115.700 -0.067 0.000 2.474 167 S HA -0.120 4.652 4.470 0.503 0.000 0.235 167 S C 1.515 176.094 174.600 -0.036 0.000 0.997 167 S CA 0.595 58.772 58.200 -0.039 0.000 0.949 167 S CB 0.012 63.201 63.200 -0.018 0.000 0.766 167 S HN 0.542 nan 8.310 nan 0.000 0.517 168 K N 1.111 121.483 120.400 -0.047 0.000 2.225 168 K HA -0.019 4.602 4.320 0.503 0.000 0.204 168 K C 1.004 177.574 176.600 -0.050 0.000 1.047 168 K CA 1.247 57.510 56.287 -0.040 0.000 0.970 168 K CB 0.132 32.611 32.500 -0.035 0.000 0.939 168 K HN 0.284 nan 8.250 nan 0.000 0.472 169 D N -0.860 119.501 120.400 -0.066 0.000 2.398 169 D HA 0.068 5.010 4.640 0.503 0.000 0.210 169 D C -0.181 176.057 176.300 -0.104 0.000 1.094 169 D CA 0.213 54.170 54.000 -0.072 0.000 0.839 169 D CB 0.651 41.419 40.800 -0.055 0.000 0.963 169 D HN 0.104 nan 8.370 nan 0.000 0.506 170 S N -0.917 114.707 115.700 -0.128 0.000 3.476 170 S HA -0.186 4.585 4.470 0.503 0.000 0.309 170 S C 0.628 175.109 174.600 -0.198 0.000 1.222 170 S CA 1.084 59.182 58.200 -0.169 0.000 0.922 170 S CB -2.734 60.370 63.200 -0.158 0.000 1.023 170 S HN 0.852 nan 8.310 nan 0.000 0.591 171 T N -1.398 113.036 114.554 -0.200 0.000 2.897 171 T HA 0.747 5.399 4.350 0.503 0.000 0.278 171 T C -0.236 174.174 174.700 -0.482 0.000 0.981 171 T CA -0.595 61.403 62.100 -0.170 0.000 0.973 171 T CB 0.937 69.753 68.868 -0.087 0.000 1.092 171 T HN 0.183 nan 8.240 nan 0.000 0.543 172 Y N -0.881 119.213 120.300 -0.344 0.000 2.549 172 Y HA 0.665 5.516 4.550 0.502 0.000 0.339 172 Y C 0.459 175.892 175.900 -0.778 0.000 1.053 172 Y CA -0.835 56.970 58.100 -0.492 0.000 1.105 172 Y CB 2.627 40.782 38.460 -0.509 0.000 1.258 172 Y HN 0.766 nan 8.280 nan 0.000 0.478 173 S N 2.286 117.871 115.700 -0.192 0.000 2.569 173 S HA 0.722 5.494 4.470 0.503 0.000 0.280 173 S C -1.318 173.334 174.600 0.087 0.000 1.111 173 S CA -0.919 57.260 58.200 -0.035 0.000 0.887 173 S CB 1.924 65.117 63.200 -0.013 0.000 1.095 173 S HN 0.649 nan 8.310 nan 0.000 0.476 174 M N 1.617 121.297 119.600 0.133 0.000 2.501 174 M HA 0.706 5.488 4.480 0.503 0.000 0.293 174 M C -1.494 174.807 176.300 0.003 0.000 1.192 174 M CA -0.311 54.873 55.300 -0.193 0.000 0.886 174 M CB 2.143 34.326 32.600 -0.695 0.000 1.710 174 M HN 0.567 nan 8.290 nan 0.000 0.457 175 S N 1.866 117.563 115.700 -0.005 0.000 2.500 175 S HA 0.711 5.483 4.470 0.503 0.000 0.301 175 S C -1.426 173.194 174.600 0.032 0.000 1.092 175 S CA -0.476 57.815 58.200 0.151 0.000 1.030 175 S CB 1.781 65.170 63.200 0.315 0.000 1.031 175 S HN 0.765 nan 8.310 nan 0.000 0.483 176 S N 2.915 118.668 115.700 0.088 0.000 2.561 176 S HA 0.681 5.453 4.470 0.503 0.000 0.303 176 S C -1.122 173.655 174.600 0.294 0.000 1.110 176 S CA -0.397 57.925 58.200 0.205 0.000 1.034 176 S CB 1.174 64.554 63.200 0.300 0.000 1.010 176 S HN 0.732 nan 8.310 nan 0.000 0.482 177 T N 5.150 119.793 114.554 0.150 0.000 2.809 177 T HA 0.435 5.087 4.350 0.503 0.000 0.284 177 T C -0.922 173.657 174.700 -0.202 0.000 0.992 177 T CA -0.400 61.693 62.100 -0.012 0.000 0.957 177 T CB 1.004 69.852 68.868 -0.035 0.000 0.942 177 T HN 0.549 nan 8.240 nan 0.000 0.439 178 L N 4.114 125.014 121.223 -0.538 0.000 2.272 178 L HA 0.596 5.238 4.340 0.503 0.000 0.289 178 L C -0.269 176.369 176.870 -0.386 0.000 1.032 178 L CA 0.211 54.658 54.840 -0.655 0.000 0.810 178 L CB 0.981 42.266 42.059 -1.289 0.000 1.205 178 L HN 0.544 nan 8.230 nan 0.000 0.422 179 T N 6.649 121.058 114.554 -0.241 0.000 2.758 179 T HA 0.621 5.273 4.350 0.503 0.000 0.285 179 T C -0.191 174.441 174.700 -0.113 0.000 0.981 179 T CA -0.309 61.692 62.100 -0.166 0.000 0.965 179 T CB 0.717 69.515 68.868 -0.117 0.000 0.927 179 T HN 0.459 nan 8.240 nan 0.000 0.448 180 L N 2.089 123.256 121.223 -0.093 0.000 2.301 180 L HA 0.636 5.277 4.340 0.503 0.000 0.264 180 L C 1.072 177.936 176.870 -0.010 0.000 1.016 180 L CA -1.359 53.472 54.840 -0.014 0.000 0.821 180 L CB 1.753 43.857 42.059 0.075 0.000 1.346 180 L HN 0.641 nan 8.230 nan 0.000 0.429 181 T N -2.845 111.726 114.554 0.028 0.000 2.860 181 T HA 0.074 4.726 4.350 0.503 0.000 0.299 181 T C 0.875 175.617 174.700 0.071 0.000 1.045 181 T CA -0.350 61.769 62.100 0.032 0.000 1.071 181 T CB 1.167 70.058 68.868 0.038 0.000 0.985 181 T HN 0.732 nan 8.240 nan 0.000 0.537 182 K N 0.696 121.129 120.400 0.055 0.000 2.063 182 K HA -0.189 4.433 4.320 0.503 0.000 0.208 182 K C 1.556 178.244 176.600 0.146 0.000 1.048 182 K CA 1.967 58.316 56.287 0.103 0.000 0.928 182 K CB -0.305 32.233 32.500 0.063 0.000 0.713 182 K HN 0.658 nan 8.250 nan 0.000 0.442 183 D N 0.351 120.806 120.400 0.092 0.000 2.117 183 D HA -0.176 4.766 4.640 0.503 0.000 0.197 183 D C 1.862 178.218 176.300 0.093 0.000 0.987 183 D CA 1.281 55.325 54.000 0.074 0.000 0.829 183 D CB -0.109 40.719 40.800 0.046 0.000 0.961 183 D HN 0.349 nan 8.370 nan 0.000 0.460 184 E N -0.257 120.018 120.200 0.126 0.000 2.072 184 E HA -0.189 4.463 4.350 0.503 0.000 0.190 184 E C 2.044 178.808 176.600 0.273 0.000 0.982 184 E CA 0.724 57.226 56.400 0.171 0.000 0.803 184 E CB -0.592 29.205 29.700 0.162 0.000 0.755 184 E HN 0.315 nan 8.360 nan 0.000 0.453 185 Y N 1.658 122.043 120.300 0.142 0.000 2.139 185 Y HA -0.219 4.695 4.550 0.607 0.000 0.282 185 Y C 1.555 177.576 175.900 0.201 0.000 1.179 185 Y CA 2.398 60.604 58.100 0.176 0.000 1.161 185 Y CB -0.130 38.348 38.460 0.029 0.000 0.970 185 Y HN 0.170 nan 8.280 nan 0.000 0.511 186 E N -0.526 119.704 120.200 0.049 0.000 2.511 186 E HA -0.061 4.590 4.350 0.503 0.000 0.196 186 E C 1.797 178.339 176.600 -0.096 0.000 1.066 186 E CA 0.078 56.436 56.400 -0.070 0.000 0.871 186 E CB 0.009 29.718 29.700 0.015 0.000 0.863 186 E HN 0.513 nan 8.360 nan 0.000 0.520 187 R N -0.043 120.387 120.500 -0.117 0.000 2.300 187 R HA 0.097 4.739 4.340 0.503 0.000 0.199 187 R C 0.456 176.393 176.300 -0.606 0.000 0.920 187 R CA 0.428 56.321 56.100 -0.346 0.000 1.046 187 R CB 0.365 30.404 30.300 -0.434 0.000 0.984 187 R HN 0.142 nan 8.270 nan 0.000 0.493 188 H N -1.833 117.205 119.070 -0.052 0.000 2.894 188 H HA 0.195 4.607 4.556 -0.241 0.000 0.368 188 H C -0.094 175.171 175.328 -0.105 0.000 1.181 188 H CA -0.709 55.270 56.048 -0.114 0.000 1.146 188 H CB 1.886 31.527 29.762 -0.201 0.000 1.839 188 H HN -0.076 nan 8.280 nan 0.000 0.557 189 N N -0.030 118.645 118.700 -0.040 0.000 2.646 189 N HA -0.065 4.977 4.740 0.503 0.000 0.214 189 N C 0.112 175.564 175.510 -0.098 0.000 1.042 189 N CA 0.216 53.246 53.050 -0.034 0.000 0.925 189 N CB 0.718 39.183 38.487 -0.037 0.000 1.383 189 N HN 0.317 nan 8.380 nan 0.000 0.439 190 S N 0.082 115.623 115.700 -0.265 0.000 2.452 190 S HA 0.319 5.091 4.470 0.503 0.000 0.284 190 S C -1.472 172.761 174.600 -0.611 0.000 1.171 190 S CA -0.471 57.544 58.200 -0.309 0.000 1.064 190 S CB 0.014 63.096 63.200 -0.196 0.000 0.967 190 S HN 0.206 nan 8.310 nan 0.000 0.484 191 Y N 2.807 122.855 120.300 -0.420 0.000 2.331 191 Y HA 0.414 5.324 4.550 0.600 0.000 0.334 191 Y C 0.479 176.278 175.900 -0.169 0.000 0.960 191 Y CA -0.608 57.300 58.100 -0.320 0.000 1.130 191 Y CB 2.261 40.355 38.460 -0.610 0.000 1.164 191 Y HN 0.498 nan 8.280 nan 0.000 0.458 192 T N 2.768 117.381 114.554 0.097 0.000 2.881 192 T HA 0.244 4.895 4.350 0.503 0.000 0.290 192 T C -1.232 173.383 174.700 -0.141 0.000 1.000 192 T CA -0.542 61.551 62.100 -0.011 0.000 0.978 192 T CB 1.066 69.892 68.868 -0.070 0.000 0.997 192 T HN 0.715 nan 8.240 nan 0.000 0.443 193 C N 4.247 123.321 119.300 -0.376 0.000 2.285 193 C HA 0.516 5.277 4.460 0.503 0.000 0.335 193 C C -0.018 174.717 174.990 -0.425 0.000 1.267 193 C CA -0.396 58.159 59.018 -0.771 0.000 1.762 193 C CB -1.018 26.282 27.740 -0.733 0.000 2.365 193 C HN 0.872 nan 8.230 nan 0.000 0.527 194 E N 4.032 123.998 120.200 -0.389 0.000 2.155 194 E HA 0.561 5.212 4.350 0.503 0.000 0.264 194 E C -0.701 175.768 176.600 -0.218 0.000 0.886 194 E CA -0.214 56.046 56.400 -0.233 0.000 0.752 194 E CB 1.796 31.400 29.700 -0.160 0.000 1.133 194 E HN 0.811 nan 8.360 nan 0.000 0.414 195 A N 2.935 125.648 122.820 -0.179 0.000 2.287 195 A HA 0.488 5.110 4.320 0.503 0.000 0.317 195 A C -0.310 177.213 177.584 -0.103 0.000 1.220 195 A CA -0.550 51.389 52.037 -0.165 0.000 0.835 195 A CB 0.969 19.850 19.000 -0.198 0.000 1.180 195 A HN 0.457 nan 8.150 nan 0.000 0.500 196 T N 3.405 117.914 114.554 -0.075 0.000 2.758 196 T HA 0.504 5.155 4.350 0.503 0.000 0.285 196 T C -0.594 174.113 174.700 0.012 0.000 0.981 196 T CA -0.065 62.017 62.100 -0.030 0.000 0.965 196 T CB 0.248 69.096 68.868 -0.033 0.000 0.927 196 T HN 0.717 nan 8.240 nan 0.000 0.448 197 H N 2.216 121.231 119.070 -0.092 0.000 2.961 197 H HA 0.257 5.114 4.556 0.502 0.000 0.371 197 H C 0.832 176.140 175.328 -0.033 0.000 1.190 197 H CA -0.775 55.220 56.048 -0.087 0.000 1.138 197 H CB 1.870 31.548 29.762 -0.139 0.000 1.816 197 H HN 0.645 nan 8.280 nan 0.000 0.551 198 K N 0.749 120.858 120.400 -0.485 0.000 2.281 198 K HA -0.117 4.505 4.320 0.503 0.000 0.203 198 K C 1.077 177.622 176.600 -0.093 0.000 1.046 198 K CA 2.047 58.183 56.287 -0.253 0.000 0.938 198 K CB -0.201 32.140 32.500 -0.265 0.000 0.737 198 K HN 0.506 nan 8.250 nan 0.000 0.458 199 T N -2.315 112.252 114.554 0.023 0.000 3.051 199 T HA -0.015 4.637 4.350 0.503 0.000 0.269 199 T C 0.787 175.540 174.700 0.090 0.000 1.127 199 T CA 0.394 62.578 62.100 0.140 0.000 1.107 199 T CB 0.056 69.105 68.868 0.302 0.000 0.898 199 T HN 0.173 nan 8.240 nan 0.000 0.517 200 S N -0.062 115.676 115.700 0.063 0.000 2.537 200 S HA 0.455 5.227 4.470 0.503 0.000 0.270 200 S C 0.909 175.517 174.600 0.013 0.000 1.142 200 S CA -0.177 58.044 58.200 0.035 0.000 0.870 200 S CB 1.729 64.951 63.200 0.037 0.000 1.112 200 S HN 0.388 nan 8.310 nan 0.000 0.466 201 T N 0.254 114.811 114.554 0.005 0.000 3.055 201 T HA 0.145 4.797 4.350 0.503 0.000 0.265 201 T C 0.587 175.284 174.700 -0.006 0.000 1.111 201 T CA 0.315 62.413 62.100 -0.003 0.000 1.118 201 T CB -0.163 68.703 68.868 -0.004 0.000 0.909 201 T HN 0.348 nan 8.240 nan 0.000 0.501 202 S N 3.888 119.586 115.700 -0.002 0.000 2.439 202 S HA 0.436 5.207 4.470 0.503 0.000 0.282 202 S C -2.436 172.157 174.600 -0.011 0.000 1.170 202 S CA -1.074 57.121 58.200 -0.007 0.000 1.054 202 S CB 0.831 64.028 63.200 -0.004 0.000 0.956 202 S HN 0.338 nan 8.310 nan 0.000 0.490 203 P HA 0.211 nan 4.420 nan 0.000 0.269 203 P C -0.709 176.566 177.300 -0.041 0.000 1.215 203 P CA -0.440 62.639 63.100 -0.036 0.000 0.780 203 P CB 0.290 31.960 31.700 -0.049 0.000 0.898 204 I N 1.769 122.306 120.570 -0.055 0.000 2.352 204 I HA 0.145 4.616 4.170 0.503 0.000 0.290 204 I C -0.080 175.987 176.117 -0.084 0.000 1.036 204 I CA -0.077 61.187 61.300 -0.059 0.000 1.336 204 I CB 0.760 38.723 38.000 -0.062 0.000 1.407 204 I HN -0.013 nan 8.210 nan 0.000 0.497 205 V N 7.152 127.023 119.914 -0.072 0.000 2.384 205 V HA 0.494 4.916 4.120 0.503 0.000 0.287 205 V C -0.018 176.031 176.094 -0.075 0.000 1.020 205 V CA -0.782 61.467 62.300 -0.085 0.000 0.850 205 V CB 1.451 33.234 31.823 -0.067 0.000 0.987 205 V HN 0.504 nan 8.190 nan 0.000 0.436 206 K N 2.633 122.975 120.400 -0.096 0.000 2.324 206 K HA 0.762 5.384 4.320 0.503 0.000 0.253 206 K C -0.637 175.944 176.600 -0.032 0.000 0.932 206 K CA -0.351 55.899 56.287 -0.063 0.000 0.799 206 K CB 2.165 34.617 32.500 -0.079 0.000 1.154 206 K HN 0.645 nan 8.250 nan 0.000 0.425 207 S N 2.104 117.817 115.700 0.021 0.000 2.588 207 S HA 0.832 5.604 4.470 0.503 0.000 0.275 207 S C -1.605 173.096 174.600 0.169 0.000 1.130 207 S CA -0.762 57.466 58.200 0.048 0.000 0.855 207 S CB 0.672 63.864 63.200 -0.014 0.000 1.116 207 S HN 0.448 nan 8.310 nan 0.000 0.472 208 F N 1.207 121.218 119.950 0.103 0.000 2.643 208 F HA 0.776 5.631 4.527 0.547 0.000 0.314 208 F C -1.036 174.858 175.800 0.156 0.000 1.096 208 F CA -0.999 57.062 58.000 0.102 0.000 0.953 208 F CB 1.075 40.129 39.000 0.090 0.000 1.345 208 F HN 0.379 nan 8.300 nan 0.000 0.468 209 N N 1.538 120.384 118.700 0.244 0.000 2.342 209 N HA 0.349 5.390 4.740 0.503 0.000 0.293 209 N C 0.471 176.166 175.510 0.308 0.000 1.026 209 N CA -0.777 52.358 53.050 0.141 0.000 0.857 209 N CB 2.280 40.820 38.487 0.088 0.000 1.256 209 N HN 0.849 nan 8.380 nan 0.000 0.484 210 R N 2.119 122.768 120.500 0.249 0.000 2.127 210 R HA -0.166 4.476 4.340 0.503 0.000 0.238 210 R C 1.197 177.594 176.300 0.162 0.000 1.134 210 R CA 1.965 58.221 56.100 0.260 0.000 0.975 210 R CB -0.030 30.297 30.300 0.045 0.000 0.865 210 R HN 0.740 nan 8.270 nan 0.000 0.447 211 N N -0.304 118.460 118.700 0.107 0.000 2.364 211 N HA -0.174 4.868 4.740 0.503 0.000 0.183 211 N C 0.930 176.488 175.510 0.080 0.000 1.022 211 N CA 1.361 54.454 53.050 0.071 0.000 0.883 211 N CB 0.033 38.546 38.487 0.042 0.000 0.965 211 N HN 0.387 nan 8.380 nan 0.000 0.438 212 E N -0.518 119.748 120.200 0.111 0.000 2.474 212 E HA 0.115 4.767 4.350 0.503 0.000 0.194 212 E C 0.160 176.816 176.600 0.093 0.000 1.041 212 E CA -0.335 56.123 56.400 0.096 0.000 0.874 212 E CB 0.229 29.993 29.700 0.107 0.000 0.914 212 E HN 0.363 nan 8.360 nan 0.000 0.498 213 C N 0.000 119.368 119.300 0.114 0.000 2.653 213 C HA 0.000 4.762 4.460 0.503 0.000 0.325 213 C CA 0.000 59.065 59.018 0.079 0.000 1.963 213 C CB 0.000 27.798 27.740 0.097 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568