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 1a0q_1_L DATA FIRST_RESID 2 DATA SEQUENCE IELTQSPSSL SASLGGKVTI TcKASQDIKK YIGWYQHKPG KQPRLLIHYT DATA SEQUENCE STLLPGIPSR FRGSGSGRDY SFSISNLEPE DIATYYcLQY YNLXRTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYS KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.129 176.117 0.020 0.000 1.063 2 I CA 0.000 61.315 61.300 0.025 0.000 1.566 2 I CB 0.000 38.020 38.000 0.033 0.000 1.214 3 E N 5.760 125.977 120.200 0.029 0.000 2.231 3 E HA 0.696 5.047 4.350 0.001 0.000 0.277 3 E C -1.041 175.582 176.600 0.037 0.000 0.999 3 E CA -0.384 56.037 56.400 0.034 0.000 0.827 3 E CB 1.778 31.501 29.700 0.038 0.000 1.101 3 E HN 0.363 nan 8.360 nan 0.000 0.393 4 L N 2.299 123.547 121.223 0.042 0.000 2.376 4 L HA 0.415 4.756 4.340 0.001 0.000 0.275 4 L C -0.698 176.215 176.870 0.072 0.000 0.987 4 L CA -0.694 54.174 54.840 0.046 0.000 0.828 4 L CB 2.036 44.103 42.059 0.013 0.000 1.249 4 L HN 0.458 nan 8.230 nan 0.000 0.409 5 T N 2.440 117.044 114.554 0.083 0.000 2.781 5 T HA 0.251 4.602 4.350 0.001 0.000 0.305 5 T C -0.201 174.571 174.700 0.119 0.000 1.001 5 T CA -0.239 61.917 62.100 0.094 0.000 0.950 5 T CB 1.160 70.077 68.868 0.082 0.000 0.955 5 T HN 0.472 nan 8.240 nan 0.000 0.471 6 Q N 2.292 122.171 119.800 0.131 0.000 2.230 6 Q HA 0.609 4.949 4.340 0.001 0.000 0.253 6 Q C -0.731 175.355 176.000 0.143 0.000 0.919 6 Q CA -0.488 55.413 55.803 0.164 0.000 0.908 6 Q CB 1.053 29.902 28.738 0.184 0.000 1.245 6 Q HN 0.623 nan 8.270 nan 0.000 0.437 7 S N 3.841 119.636 115.700 0.158 0.000 2.540 7 S HA 0.648 5.119 4.470 0.001 0.000 0.275 7 S C -2.760 171.916 174.600 0.126 0.000 1.123 7 S CA -1.448 56.825 58.200 0.121 0.000 0.907 7 S CB 1.602 64.861 63.200 0.098 0.000 1.081 7 S HN 0.573 nan 8.310 nan 0.000 0.476 8 P HA 0.203 nan 4.420 nan 0.000 0.274 8 P C 0.538 177.887 177.300 0.082 0.000 1.246 8 P CA -0.264 62.881 63.100 0.075 0.000 0.795 8 P CB 1.090 32.823 31.700 0.054 0.000 1.006 9 S N 0.670 116.410 115.700 0.066 0.000 2.402 9 S HA -0.028 4.442 4.470 0.001 0.000 0.229 9 S C 0.746 175.377 174.600 0.053 0.000 1.021 9 S CA 1.225 59.461 58.200 0.060 0.000 0.974 9 S CB -0.522 62.708 63.200 0.050 0.000 0.800 9 S HN 0.761 nan 8.310 nan 0.000 0.484 10 S N -0.288 115.443 115.700 0.052 0.000 2.547 10 S HA 0.708 5.178 4.470 0.001 0.000 0.270 10 S C -1.488 173.143 174.600 0.052 0.000 1.150 10 S CA -0.947 57.285 58.200 0.054 0.000 0.850 10 S CB 1.617 64.841 63.200 0.040 0.000 1.118 10 S HN 0.428 nan 8.310 nan 0.000 0.461 11 L N 0.580 121.840 121.223 0.062 0.000 2.465 11 L HA 0.903 5.244 4.340 0.001 0.000 0.257 11 L C -1.183 175.725 176.870 0.064 0.000 0.988 11 L CA -0.089 54.781 54.840 0.051 0.000 0.827 11 L CB 2.039 44.121 42.059 0.039 0.000 1.397 11 L HN 1.042 nan 8.230 nan 0.000 0.410 12 S N 2.626 118.360 115.700 0.056 0.000 2.707 12 S HA 0.960 5.431 4.470 0.001 0.000 0.303 12 S C -1.087 173.541 174.600 0.047 0.000 1.132 12 S CA 0.213 58.459 58.200 0.077 0.000 1.046 12 S CB 0.836 64.095 63.200 0.099 0.000 1.004 12 S HN 1.210 nan 8.310 nan 0.000 0.483 13 A N 3.648 126.487 122.820 0.031 0.000 2.401 13 A HA 0.831 5.152 4.320 0.001 0.000 0.310 13 A C 0.152 177.728 177.584 -0.014 0.000 1.075 13 A CA -0.689 51.344 52.037 -0.005 0.000 0.746 13 A CB 1.488 20.462 19.000 -0.042 0.000 1.277 13 A HN 0.758 nan 8.150 nan 0.000 0.425 14 S N 0.001 115.685 115.700 -0.026 0.000 2.572 14 S HA 0.239 4.710 4.470 0.001 0.000 0.267 14 S C 0.227 174.791 174.600 -0.060 0.000 1.361 14 S CA -0.188 57.989 58.200 -0.038 0.000 1.009 14 S CB 0.192 63.370 63.200 -0.036 0.000 0.888 14 S HN 0.803 nan 8.310 nan 0.000 0.553 15 L N 2.145 123.327 121.223 -0.069 0.000 2.360 15 L HA 0.512 4.852 4.340 0.001 0.000 0.276 15 L C 1.165 177.995 176.870 -0.067 0.000 1.121 15 L CA 1.380 56.176 54.840 -0.074 0.000 0.845 15 L CB -0.319 41.692 42.059 -0.080 0.000 1.143 15 L HN 0.908 nan 8.230 nan 0.000 0.452 16 G N 2.594 111.350 108.800 -0.075 0.000 2.159 16 G HA2 -0.205 3.756 3.960 0.001 0.000 0.256 16 G HA3 -0.205 3.756 3.960 0.001 0.000 0.256 16 G C 0.402 175.250 174.900 -0.086 0.000 0.977 16 G CA 0.157 45.212 45.100 -0.076 0.000 0.652 16 G HN 1.190 nan 8.290 nan 0.000 0.531 17 G N -0.926 107.819 108.800 -0.093 0.000 2.671 17 G HA2 0.677 4.638 3.960 0.001 0.000 0.275 17 G HA3 0.677 4.638 3.960 0.001 0.000 0.275 17 G C -0.294 174.526 174.900 -0.135 0.000 1.368 17 G CA -0.002 45.040 45.100 -0.098 0.000 1.044 17 G HN 0.459 nan 8.290 nan 0.000 0.543 18 K N -1.780 118.539 120.400 -0.135 0.000 2.350 18 K HA 0.665 4.986 4.320 0.001 0.000 0.241 18 K C -1.696 174.800 176.600 -0.174 0.000 0.994 18 K CA -0.747 55.433 56.287 -0.178 0.000 0.839 18 K CB 2.462 34.864 32.500 -0.164 0.000 1.244 18 K HN 0.468 nan 8.250 nan 0.000 0.443 19 V N 1.075 120.848 119.914 -0.236 0.000 2.851 19 V HA 0.546 4.667 4.120 0.001 0.000 0.307 19 V C -1.859 174.064 176.094 -0.286 0.000 1.129 19 V CA -0.130 62.033 62.300 -0.229 0.000 0.932 19 V CB 2.180 33.858 31.823 -0.243 0.000 1.024 19 V HN 0.847 nan 8.190 nan 0.000 0.426 20 T N 7.890 122.325 114.554 -0.197 0.000 2.879 20 T HA 0.645 4.995 4.350 0.001 0.000 0.290 20 T C -0.587 174.061 174.700 -0.087 0.000 0.993 20 T CA -0.134 61.853 62.100 -0.188 0.000 0.975 20 T CB 1.186 69.975 68.868 -0.133 0.000 0.981 20 T HN 0.616 nan 8.240 nan 0.000 0.439 21 I N 3.292 123.826 120.570 -0.059 0.000 2.441 21 I HA 0.485 4.655 4.170 0.001 0.000 0.295 21 I C 0.632 176.862 176.117 0.189 0.000 0.994 21 I CA -0.746 60.620 61.300 0.109 0.000 1.144 21 I CB 1.995 40.144 38.000 0.247 0.000 1.314 21 I HN 0.655 nan 8.210 nan 0.000 0.445 22 T N 1.794 116.503 114.554 0.258 0.000 2.888 22 T HA 0.632 4.982 4.350 0.001 0.000 0.284 22 T C -0.702 174.239 174.700 0.401 0.000 1.017 22 T CA -0.637 61.655 62.100 0.320 0.000 1.022 22 T CB 1.510 70.487 68.868 0.182 0.000 1.013 22 T HN 0.557 nan 8.240 nan 0.000 0.465 23 c N 2.165 121.031 118.600 0.444 0.000 2.547 23 c HA 0.836 5.406 4.570 0.001 0.000 0.313 23 c C -0.403 173.851 174.090 0.272 0.000 1.191 23 c CA -0.772 55.734 56.329 0.295 0.000 1.474 23 c CB 1.447 44.051 42.510 0.157 0.000 2.081 23 c HN 1.110 nan 8.230 nan 0.000 0.476 24 K N 2.342 122.853 120.400 0.185 0.000 2.559 24 K HA 0.704 5.025 4.320 0.001 0.000 0.249 24 K C -0.267 176.409 176.600 0.126 0.000 0.958 24 K CA -0.022 56.359 56.287 0.156 0.000 0.901 24 K CB 0.921 33.485 32.500 0.106 0.000 1.124 24 K HN 0.828 nan 8.250 nan 0.000 0.437 25 A N 2.394 125.305 122.820 0.152 0.000 2.386 25 A HA 0.241 4.561 4.320 0.001 0.000 0.248 25 A C 1.002 178.632 177.584 0.076 0.000 1.082 25 A CA 0.292 52.389 52.037 0.101 0.000 0.789 25 A CB 0.249 19.319 19.000 0.117 0.000 1.025 25 A HN 0.966 nan 8.150 nan 0.000 0.490 26 S N 0.741 116.475 115.700 0.057 0.000 2.461 26 S HA 0.025 4.496 4.470 0.001 0.000 0.228 26 S C 0.661 175.287 174.600 0.043 0.000 1.005 26 S CA 0.875 59.103 58.200 0.047 0.000 0.942 26 S CB -0.184 63.041 63.200 0.041 0.000 0.776 26 S HN 0.761 nan 8.310 nan 0.000 0.514 27 Q N 0.231 120.060 119.800 0.049 0.000 2.544 27 Q HA 0.434 4.774 4.340 0.001 0.000 0.291 27 Q C -1.750 174.263 176.000 0.021 0.000 1.068 27 Q CA -1.039 54.789 55.803 0.041 0.000 0.785 27 Q CB 0.963 29.739 28.738 0.063 0.000 1.481 27 Q HN 0.091 nan 8.270 nan 0.000 0.430 28 D N 1.340 121.730 120.400 -0.017 0.000 2.417 28 D HA 0.058 4.699 4.640 0.001 0.000 0.250 28 D C 0.206 176.367 176.300 -0.231 0.000 1.166 28 D CA 0.180 54.134 54.000 -0.075 0.000 0.881 28 D CB 0.628 41.374 40.800 -0.090 0.000 1.164 28 D HN 0.568 nan 8.370 nan 0.000 0.467 29 I N -0.434 120.013 120.570 -0.206 0.000 3.941 29 I HA 0.269 4.440 4.170 0.001 0.000 0.335 29 I C 0.209 176.055 176.117 -0.452 0.000 1.402 29 I CA -0.716 60.330 61.300 -0.425 0.000 1.112 29 I CB -0.117 37.806 38.000 -0.128 0.000 1.043 29 I HN 0.142 nan 8.210 nan 0.000 0.395 30 K N 2.486 122.716 120.400 -0.285 0.000 3.077 30 K HA -0.210 4.110 4.320 0.001 0.000 0.264 30 K C 0.385 176.974 176.600 -0.018 0.000 1.008 30 K CA 0.845 57.078 56.287 -0.091 0.000 0.740 30 K CB -1.665 30.791 32.500 -0.075 0.000 1.273 30 K HN 0.623 nan 8.250 nan 0.000 0.477 31 K N -2.985 117.363 120.400 -0.086 0.000 3.472 31 K HA -0.271 4.050 4.320 0.001 0.000 0.315 31 K C -0.614 175.597 176.600 -0.649 0.000 1.320 31 K CA 1.602 57.662 56.287 -0.378 0.000 0.962 31 K CB -1.448 30.568 32.500 -0.806 0.000 1.251 31 K HN 0.407 nan 8.250 nan 0.000 0.443 32 Y N 0.972 121.042 120.300 -0.383 0.000 2.667 32 Y HA 0.353 4.903 4.550 0.001 0.000 0.340 32 Y C 0.543 175.940 175.900 -0.838 0.000 1.303 32 Y CA -0.060 57.675 58.100 -0.608 0.000 1.769 32 Y CB 0.259 38.392 38.460 -0.546 0.000 1.804 32 Y HN 0.157 nan 8.280 nan 0.000 0.451 33 I N 0.356 120.663 120.570 -0.439 0.000 2.730 33 I HA 0.798 4.969 4.170 0.001 0.000 0.298 33 I C -0.131 176.014 176.117 0.048 0.000 1.089 33 I CA -0.638 60.481 61.300 -0.301 0.000 1.041 33 I CB 1.977 39.548 38.000 -0.716 0.000 1.235 33 I HN 0.433 nan 8.210 nan 0.000 0.423 34 G N 4.616 113.417 108.800 0.002 0.000 2.533 34 G HA2 0.611 4.572 3.960 0.001 0.000 0.304 34 G HA3 0.611 4.572 3.960 0.001 0.000 0.304 34 G C -2.533 172.184 174.900 -0.305 0.000 1.263 34 G CA -0.478 44.626 45.100 0.006 0.000 0.964 34 G HN 0.595 nan 8.290 nan 0.000 0.479 35 W N -0.001 121.259 121.300 -0.067 0.000 2.781 35 W HA 0.596 5.256 4.660 0.001 0.000 0.333 35 W C -1.329 175.095 176.519 -0.159 0.000 1.047 35 W CA -0.696 56.568 57.345 -0.135 0.000 1.236 35 W CB 1.917 31.079 29.460 -0.496 0.000 1.394 35 W HN 0.407 nan 8.180 nan 0.000 0.466 36 Y N 1.435 121.880 120.300 0.242 0.000 2.468 36 Y HA 0.393 4.943 4.550 0.001 0.000 0.342 36 Y C 0.065 176.106 175.900 0.234 0.000 1.021 36 Y CA -1.157 57.072 58.100 0.215 0.000 1.079 36 Y CB 2.199 40.786 38.460 0.211 0.000 1.226 36 Y HN 0.295 nan 8.280 nan 0.000 0.460 37 Q N 2.967 122.938 119.800 0.285 0.000 2.348 37 Q HA 0.240 4.581 4.340 0.001 0.000 0.265 37 Q C -1.640 174.425 176.000 0.108 0.000 0.998 37 Q CA -0.530 55.273 55.803 0.001 0.000 0.831 37 Q CB 0.760 29.511 28.738 0.021 0.000 1.251 37 Q HN 0.855 nan 8.270 nan 0.000 0.456 38 H N 4.551 123.584 119.070 -0.061 0.000 2.673 38 H HA 0.337 4.894 4.556 0.001 0.000 0.293 38 H C -0.927 174.378 175.328 -0.039 0.000 1.065 38 H CA -0.654 55.406 56.048 0.019 0.000 1.236 38 H CB 0.765 30.621 29.762 0.156 0.000 1.389 38 H HN 0.463 nan 8.280 nan 0.000 0.481 39 K N 5.844 126.264 120.400 0.033 0.000 2.172 39 K HA 0.229 4.550 4.320 0.001 0.000 0.276 39 K C -2.414 174.108 176.600 -0.131 0.000 1.013 39 K CA -1.941 54.311 56.287 -0.058 0.000 0.913 39 K CB 1.034 33.529 32.500 -0.007 0.000 1.055 39 K HN 0.502 nan 8.250 nan 0.000 0.461 40 P HA -0.122 nan 4.420 nan 0.000 0.257 40 P C 0.434 177.692 177.300 -0.069 0.000 1.162 40 P CA 0.876 63.895 63.100 -0.135 0.000 0.762 40 P CB 0.148 31.802 31.700 -0.076 0.000 0.753 41 G N 2.092 110.855 108.800 -0.061 0.000 2.225 41 G HA2 -0.279 3.682 3.960 0.001 0.000 0.267 41 G HA3 -0.279 3.682 3.960 0.001 0.000 0.267 41 G C 0.177 175.086 174.900 0.015 0.000 1.024 41 G CA 0.508 45.602 45.100 -0.011 0.000 0.784 41 G HN 0.590 nan 8.290 nan 0.000 0.507 42 K N -1.110 119.316 120.400 0.042 0.000 2.054 42 K HA 0.396 4.717 4.320 0.001 0.000 0.248 42 K C 0.387 177.060 176.600 0.122 0.000 1.019 42 K CA -0.761 55.566 56.287 0.065 0.000 0.855 42 K CB 0.557 33.086 32.500 0.048 0.000 1.473 42 K HN 0.294 nan 8.250 nan 0.000 0.483 43 Q N 1.826 121.685 119.800 0.098 0.000 2.274 43 Q HA 0.177 4.518 4.340 0.001 0.000 0.280 43 Q C -2.518 173.567 176.000 0.142 0.000 1.047 43 Q CA -1.546 54.311 55.803 0.089 0.000 0.907 43 Q CB -0.118 28.660 28.738 0.066 0.000 1.171 43 Q HN 0.030 nan 8.270 nan 0.000 0.381 44 P HA 0.063 nan 4.420 nan 0.000 0.270 44 P C -0.928 176.499 177.300 0.212 0.000 1.242 44 P CA 0.176 63.279 63.100 0.004 0.000 0.768 44 P CB 0.421 31.910 31.700 -0.352 0.000 0.820 45 R N 4.049 124.711 120.500 0.269 0.000 2.393 45 R HA 0.413 4.754 4.340 0.001 0.000 0.315 45 R C -0.889 175.450 176.300 0.065 0.000 0.952 45 R CA -1.078 55.119 56.100 0.162 0.000 0.842 45 R CB 0.574 30.923 30.300 0.082 0.000 1.163 45 R HN 0.308 nan 8.270 nan 0.000 0.450 46 L N 5.706 126.832 121.223 -0.161 0.000 2.367 46 L HA 0.187 4.528 4.340 0.001 0.000 0.275 46 L C -0.148 176.589 176.870 -0.222 0.000 1.129 46 L CA 0.515 55.044 54.840 -0.519 0.000 0.839 46 L CB 0.954 42.653 42.059 -0.601 0.000 1.133 46 L HN 0.855 nan 8.230 nan 0.000 0.453 47 L N 4.928 126.044 121.223 -0.179 0.000 2.433 47 L HA 0.366 4.706 4.340 0.001 0.000 0.200 47 L C 0.113 176.993 176.870 0.017 0.000 1.059 47 L CA 0.127 54.923 54.840 -0.074 0.000 0.835 47 L CB 0.128 42.184 42.059 -0.005 0.000 1.076 47 L HN 0.444 nan 8.230 nan 0.000 0.481 48 I N 0.276 120.893 120.570 0.079 0.000 2.499 48 I HA 0.273 4.444 4.170 0.001 0.000 0.288 48 I C -1.034 175.216 176.117 0.221 0.000 1.048 48 I CA -0.692 60.720 61.300 0.185 0.000 1.062 48 I CB 2.042 40.210 38.000 0.279 0.000 1.238 48 I HN 0.146 nan 8.210 nan 0.000 0.426 49 H N 4.718 123.859 119.070 0.117 0.000 2.834 49 H HA 0.307 4.863 4.556 0.001 0.000 0.369 49 H C -0.556 174.934 175.328 0.269 0.000 1.174 49 H CA -1.087 55.059 56.048 0.164 0.000 1.165 49 H CB 1.255 31.052 29.762 0.059 0.000 1.820 49 H HN 0.670 nan 8.280 nan 0.000 0.558 50 Y N 1.690 122.016 120.300 0.044 0.000 3.037 50 Y HA -0.364 4.187 4.550 0.001 0.000 0.204 50 Y C 0.893 176.737 175.900 -0.094 0.000 1.275 50 Y CA 1.732 59.769 58.100 -0.105 0.000 1.066 50 Y CB -1.953 36.374 38.460 -0.221 0.000 1.305 50 Y HN 1.188 nan 8.280 nan 0.000 0.499 51 T N -2.091 112.386 114.554 -0.128 0.000 12.724 51 T HA -0.373 3.978 4.350 0.001 0.000 0.418 51 T C 1.143 175.912 174.700 0.115 0.000 1.446 51 T CA 2.384 64.497 62.100 0.021 0.000 2.382 51 T CB -1.502 67.319 68.868 -0.079 0.000 2.829 51 T HN 0.550 nan 8.240 nan 0.000 0.744 52 S N 0.210 115.927 115.700 0.028 0.000 2.559 52 S HA 0.233 4.704 4.470 0.001 0.000 0.226 52 S C 0.498 175.121 174.600 0.037 0.000 1.030 52 S CA 0.103 58.335 58.200 0.053 0.000 0.956 52 S CB 0.974 64.194 63.200 0.034 0.000 0.900 52 S HN 0.660 nan 8.310 nan 0.000 0.510 53 T N 3.476 118.007 114.554 -0.038 0.000 2.737 53 T HA 0.368 4.719 4.350 0.001 0.000 0.296 53 T C -0.309 174.398 174.700 0.013 0.000 0.922 53 T CA -0.208 61.853 62.100 -0.066 0.000 1.079 53 T CB 0.633 69.350 68.868 -0.251 0.000 0.892 53 T HN 0.039 nan 8.240 nan 0.000 0.514 54 L N 4.320 125.588 121.223 0.076 0.000 2.397 54 L HA 0.386 4.727 4.340 0.001 0.000 0.271 54 L C -0.082 176.858 176.870 0.116 0.000 1.148 54 L CA -0.247 54.653 54.840 0.101 0.000 0.825 54 L CB 0.474 42.586 42.059 0.088 0.000 1.117 54 L HN 0.516 nan 8.230 nan 0.000 0.456 55 L N 6.144 127.423 121.223 0.092 0.000 2.456 55 L HA 0.430 4.771 4.340 0.001 0.000 0.257 55 L C -1.975 174.907 176.870 0.021 0.000 1.162 55 L CA -1.244 53.634 54.840 0.062 0.000 0.808 55 L CB 0.381 42.444 42.059 0.006 0.000 1.136 55 L HN 0.552 nan 8.230 nan 0.000 0.466 56 P HA 0.230 nan 4.420 nan 0.000 0.271 56 P C 0.434 177.732 177.300 -0.003 0.000 1.216 56 P CA 0.470 63.575 63.100 0.009 0.000 0.771 56 P CB 0.874 32.577 31.700 0.005 0.000 0.864 57 G N 2.556 111.360 108.800 0.006 0.000 2.267 57 G HA2 -0.226 3.734 3.960 0.001 0.000 0.257 57 G HA3 -0.226 3.734 3.960 0.001 0.000 0.257 57 G C 0.235 175.133 174.900 -0.003 0.000 0.998 57 G CA -0.398 44.705 45.100 0.004 0.000 0.620 57 G HN 0.491 nan 8.290 nan 0.000 0.529 58 I N 2.838 123.389 120.570 -0.031 0.000 2.587 58 I HA 0.208 4.378 4.170 0.001 0.000 0.284 58 I C -1.475 174.663 176.117 0.036 0.000 1.134 58 I CA -2.266 58.976 61.300 -0.096 0.000 1.410 58 I CB 0.090 37.990 38.000 -0.167 0.000 1.392 58 I HN -0.055 nan 8.210 nan 0.000 0.545 59 P HA -0.003 nan 4.420 nan 0.000 0.267 59 P C 1.036 178.504 177.300 0.279 0.000 1.201 59 P CA 0.165 63.417 63.100 0.254 0.000 0.775 59 P CB 0.618 32.522 31.700 0.339 0.000 0.854 60 S N 2.553 118.343 115.700 0.149 0.000 2.387 60 S HA -0.232 4.239 4.470 0.001 0.000 0.230 60 S C 1.650 176.293 174.600 0.073 0.000 1.035 60 S CA 1.563 59.820 58.200 0.096 0.000 1.014 60 S CB -0.535 62.694 63.200 0.048 0.000 0.836 60 S HN 0.508 nan 8.310 nan 0.000 0.466 61 R N -0.651 119.871 120.500 0.036 0.000 2.293 61 R HA 0.000 4.341 4.340 0.001 0.000 0.219 61 R C -0.368 175.784 176.300 -0.248 0.000 1.091 61 R CA 0.538 56.562 56.100 -0.127 0.000 1.004 61 R CB -0.643 29.528 30.300 -0.214 0.000 0.865 61 R HN 0.367 nan 8.270 nan 0.000 0.469 62 F N 1.333 121.239 119.950 -0.072 0.000 2.404 62 F HA 0.554 5.082 4.527 0.001 0.000 0.345 62 F C 1.068 176.828 175.800 -0.067 0.000 1.110 62 F CA -0.295 57.648 58.000 -0.095 0.000 1.130 62 F CB 1.272 40.309 39.000 0.062 0.000 1.129 62 F HN 0.099 nan 8.300 nan 0.000 0.500 63 R N 0.986 121.490 120.500 0.008 0.000 2.808 63 R HA 0.922 5.262 4.340 0.001 0.000 0.272 63 R C -0.865 175.450 176.300 0.025 0.000 0.995 63 R CA -0.691 55.414 56.100 0.009 0.000 0.917 63 R CB 1.275 31.532 30.300 -0.070 0.000 1.217 63 R HN 1.090 nan 8.270 nan 0.000 0.471 64 G N 0.292 109.126 108.800 0.056 0.000 2.638 64 G HA2 0.592 4.552 3.960 0.001 0.000 0.302 64 G HA3 0.592 4.552 3.960 0.001 0.000 0.302 64 G C -1.022 173.929 174.900 0.085 0.000 1.365 64 G CA -0.128 45.017 45.100 0.075 0.000 0.987 64 G HN 0.834 nan 8.290 nan 0.000 0.495 65 S N -1.363 114.409 115.700 0.120 0.000 2.651 65 S HA 0.998 5.469 4.470 0.001 0.000 0.279 65 S C 0.089 174.775 174.600 0.144 0.000 1.148 65 S CA 0.117 58.370 58.200 0.088 0.000 0.837 65 S CB 2.022 65.234 63.200 0.019 0.000 1.138 65 S HN 2.232 nan 8.310 nan 0.000 0.478 66 G N 0.640 109.439 108.800 -0.002 0.000 2.355 66 G HA2 0.418 4.379 3.960 0.001 0.000 0.619 66 G HA3 0.418 4.379 3.960 0.001 0.000 0.619 66 G C -0.947 173.783 174.900 -0.283 0.000 1.337 66 G CA -0.110 44.839 45.100 -0.252 0.000 0.993 66 G HN 1.696 nan 8.290 nan 0.000 0.599 67 S N -1.426 113.916 115.700 -0.597 0.000 2.627 67 S HA 0.945 5.416 4.470 0.001 0.000 0.268 67 S C 1.085 175.459 174.600 -0.375 0.000 1.130 67 S CA 0.668 58.681 58.200 -0.312 0.000 0.819 67 S CB 1.125 64.228 63.200 -0.163 0.000 1.100 67 S HN 3.074 nan 8.310 nan 0.000 0.465 68 G N 1.977 110.698 108.800 -0.132 0.000 2.574 68 G HA2 -0.325 3.636 3.960 0.001 0.000 0.301 68 G HA3 -0.325 3.636 3.960 0.001 0.000 0.301 68 G C 0.432 175.321 174.900 -0.020 0.000 1.166 68 G CA 0.647 45.692 45.100 -0.093 0.000 0.971 68 G HN 0.989 nan 8.290 nan 0.000 0.542 69 R N 0.858 121.317 120.500 -0.068 0.000 2.373 69 R HA 0.241 4.582 4.340 0.001 0.000 0.221 69 R C -0.337 175.957 176.300 -0.009 0.000 0.893 69 R CA 0.271 56.404 56.100 0.055 0.000 1.049 69 R CB 0.669 30.988 30.300 0.032 0.000 1.119 69 R HN 0.453 nan 8.270 nan 0.000 0.535 70 D N 0.460 120.653 120.400 -0.345 0.000 2.349 70 D HA 0.218 4.859 4.640 0.001 0.000 0.232 70 D C -1.028 174.916 176.300 -0.592 0.000 1.071 70 D CA -0.035 53.790 54.000 -0.292 0.000 0.832 70 D CB 1.401 42.100 40.800 -0.168 0.000 1.086 70 D HN -0.053 nan 8.370 nan 0.000 0.504 71 Y N 0.298 120.669 120.300 0.119 0.000 2.499 71 Y HA 0.344 4.895 4.550 0.001 0.000 0.347 71 Y C 0.562 176.642 175.900 0.299 0.000 0.987 71 Y CA -0.777 57.450 58.100 0.212 0.000 1.044 71 Y CB 2.136 40.760 38.460 0.274 0.000 1.245 71 Y HN 0.238 nan 8.280 nan 0.000 0.461 72 S N 1.770 117.709 115.700 0.398 0.000 2.595 72 S HA 0.838 5.309 4.470 0.001 0.000 0.281 72 S C -1.644 172.951 174.600 -0.008 0.000 1.117 72 S CA -0.736 57.580 58.200 0.193 0.000 0.873 72 S CB 2.482 65.715 63.200 0.054 0.000 1.108 72 S HN 0.574 nan 8.310 nan 0.000 0.477 73 F N 0.539 120.166 119.950 -0.538 0.000 2.591 73 F HA 0.788 5.315 4.527 0.001 0.000 0.309 73 F C -1.172 174.340 175.800 -0.481 0.000 1.098 73 F CA -0.166 57.342 58.000 -0.819 0.000 0.937 73 F CB 1.922 39.802 39.000 -1.867 0.000 1.250 73 F HN 0.753 nan 8.300 nan 0.000 0.447 74 S N 5.154 120.292 115.700 -0.936 0.000 2.569 74 S HA 0.822 5.292 4.470 0.001 0.000 0.280 74 S C -1.301 172.709 174.600 -0.983 0.000 1.111 74 S CA -0.661 57.045 58.200 -0.824 0.000 0.887 74 S CB 1.967 64.908 63.200 -0.431 0.000 1.095 74 S HN 0.541 nan 8.310 nan 0.000 0.476 75 I N 2.163 122.244 120.570 -0.815 0.000 2.512 75 I HA 0.439 4.609 4.170 0.001 0.000 0.287 75 I C -0.275 175.529 176.117 -0.523 0.000 1.069 75 I CA -0.469 60.358 61.300 -0.788 0.000 1.056 75 I CB 2.179 39.655 38.000 -0.874 0.000 1.229 75 I HN 0.657 nan 8.210 nan 0.000 0.429 76 S N 4.013 119.449 115.700 -0.441 0.000 2.648 76 S HA 0.545 5.016 4.470 0.001 0.000 0.305 76 S C 0.016 174.454 174.600 -0.270 0.000 1.094 76 S CA -0.638 57.385 58.200 -0.294 0.000 0.983 76 S CB 1.697 64.765 63.200 -0.220 0.000 1.101 76 S HN 0.691 nan 8.310 nan 0.000 0.514 77 N N 0.523 119.110 118.700 -0.189 0.000 2.696 77 N HA -0.105 4.636 4.740 0.001 0.000 0.256 77 N C -0.991 174.424 175.510 -0.158 0.000 1.031 77 N CA 0.237 53.199 53.050 -0.147 0.000 0.730 77 N CB -1.228 37.187 38.487 -0.120 0.000 0.894 77 N HN 0.572 nan 8.380 nan 0.000 0.544 78 L N 0.995 122.123 121.223 -0.157 0.000 2.525 78 L HA 0.054 4.395 4.340 0.001 0.000 0.278 78 L C 1.162 177.984 176.870 -0.079 0.000 1.218 78 L CA 1.036 55.797 54.840 -0.132 0.000 0.878 78 L CB 0.038 42.030 42.059 -0.113 0.000 1.127 78 L HN 0.209 nan 8.230 nan 0.000 0.492 79 E N 5.077 125.248 120.200 -0.048 0.000 2.227 79 E HA 0.300 4.651 4.350 0.001 0.000 0.268 79 E C -1.744 174.855 176.600 -0.002 0.000 0.907 79 E CA -1.670 54.720 56.400 -0.017 0.000 0.786 79 E CB 1.605 31.313 29.700 0.013 0.000 1.191 79 E HN 0.334 nan 8.360 nan 0.000 0.411 80 P HA -0.285 nan 4.420 nan 0.000 0.217 80 P C 0.993 178.302 177.300 0.015 0.000 1.151 80 P CA 1.500 64.589 63.100 -0.019 0.000 0.849 80 P CB 0.100 31.776 31.700 -0.040 0.000 0.787 81 E N -0.360 119.862 120.200 0.037 0.000 2.273 81 E HA -0.217 4.134 4.350 0.001 0.000 0.198 81 E C 0.551 177.222 176.600 0.118 0.000 1.002 81 E CA 1.282 57.722 56.400 0.066 0.000 0.828 81 E CB -0.933 28.813 29.700 0.077 0.000 0.747 81 E HN 0.281 nan 8.360 nan 0.000 0.491 82 D N 0.894 121.388 120.400 0.156 0.000 2.324 82 D HA 0.107 4.748 4.640 0.001 0.000 0.235 82 D C 0.223 176.683 176.300 0.267 0.000 1.095 82 D CA 0.221 54.384 54.000 0.272 0.000 0.871 82 D CB -0.141 40.810 40.800 0.252 0.000 0.906 82 D HN 0.306 nan 8.370 nan 0.000 0.522 83 I N 1.350 122.006 120.570 0.143 0.000 2.505 83 I HA 0.250 4.420 4.170 0.001 0.000 0.287 83 I C 0.506 176.664 176.117 0.070 0.000 1.104 83 I CA 0.128 61.494 61.300 0.111 0.000 1.387 83 I CB 0.347 38.367 38.000 0.032 0.000 1.404 83 I HN -0.066 nan 8.210 nan 0.000 0.528 84 A N 4.249 127.108 122.820 0.064 0.000 2.515 84 A HA 0.664 4.985 4.320 0.001 0.000 0.292 84 A C -0.746 176.762 177.584 -0.126 0.000 1.065 84 A CA -0.661 51.306 52.037 -0.117 0.000 0.641 84 A CB 1.137 19.921 19.000 -0.360 0.000 1.306 84 A HN 0.405 nan 8.150 nan 0.000 0.441 85 T N 1.238 115.695 114.554 -0.161 0.000 2.795 85 T HA 0.608 4.958 4.350 0.001 0.000 0.282 85 T C -1.242 173.307 174.700 -0.251 0.000 0.980 85 T CA 0.337 62.364 62.100 -0.122 0.000 1.012 85 T CB 0.195 69.000 68.868 -0.106 0.000 0.936 85 T HN 0.343 nan 8.240 nan 0.000 0.457 86 Y N 1.772 122.012 120.300 -0.100 0.000 2.360 86 Y HA 0.553 5.104 4.550 0.001 0.000 0.337 86 Y C -0.424 175.387 175.900 -0.148 0.000 1.039 86 Y CA -0.939 57.186 58.100 0.042 0.000 1.109 86 Y CB 1.119 39.729 38.460 0.250 0.000 1.201 86 Y HN 0.580 nan 8.280 nan 0.000 0.458 87 Y N 1.266 121.809 120.300 0.406 0.000 2.462 87 Y HA 0.534 5.085 4.550 0.001 0.000 0.346 87 Y C 0.126 176.149 175.900 0.206 0.000 0.976 87 Y CA -1.449 56.836 58.100 0.308 0.000 1.044 87 Y CB 1.340 39.947 38.460 0.244 0.000 1.230 87 Y HN 0.765 nan 8.280 nan 0.000 0.455 88 c N 1.914 120.546 118.600 0.053 0.000 2.362 88 c HA 0.909 5.480 4.570 0.001 0.000 0.363 88 c C -0.608 173.381 174.090 -0.169 0.000 1.220 88 c CA -1.038 54.931 56.329 -0.599 0.000 2.379 88 c CB 0.816 42.645 42.510 -1.135 0.000 2.351 88 c HN 0.852 nan 8.230 nan 0.000 0.582 89 L N 2.087 123.132 121.223 -0.296 0.000 2.580 89 L HA 0.456 4.796 4.340 0.001 0.000 0.266 89 L C -0.699 176.081 176.870 -0.149 0.000 0.955 89 L CA -0.066 54.635 54.840 -0.232 0.000 0.886 89 L CB 1.627 43.560 42.059 -0.210 0.000 1.263 89 L HN 0.993 nan 8.230 nan 0.000 0.406 90 Q N 3.659 123.359 119.800 -0.165 0.000 2.261 90 Q HA 0.463 4.804 4.340 0.001 0.000 0.252 90 Q C -0.926 175.079 176.000 0.008 0.000 0.915 90 Q CA 0.082 55.811 55.803 -0.124 0.000 0.915 90 Q CB 1.042 29.701 28.738 -0.132 0.000 1.204 90 Q HN 0.636 nan 8.270 nan 0.000 0.421 91 Y N 0.684 120.979 120.300 -0.008 0.000 2.698 91 Y HA 0.323 4.874 4.550 0.001 0.000 0.261 91 Y C 0.082 175.996 175.900 0.022 0.000 1.104 91 Y CA -1.207 56.887 58.100 -0.010 0.000 1.145 91 Y CB -0.495 37.973 38.460 0.014 0.000 1.191 91 Y HN 0.732 nan 8.280 nan 0.000 0.564 92 Y N 1.735 121.888 120.300 -0.245 0.000 2.184 92 Y HA 0.150 4.701 4.550 0.001 0.000 0.290 92 Y C 0.157 175.934 175.900 -0.206 0.000 1.129 92 Y CA 1.047 58.969 58.100 -0.295 0.000 1.144 92 Y CB 0.368 38.713 38.460 -0.191 0.000 0.995 92 Y HN 0.364 nan 8.280 nan 0.000 0.513 93 N N 1.019 119.535 118.700 -0.307 0.000 2.558 93 N HA 0.275 5.015 4.740 0.001 0.000 0.285 93 N C -1.392 174.032 175.510 -0.143 0.000 1.112 93 N CA -0.081 52.778 53.050 -0.318 0.000 0.857 93 N CB 0.809 39.108 38.487 -0.314 0.000 1.376 93 N HN 0.365 nan 8.380 nan 0.000 0.526 97 T N 2.425 116.838 114.554 -0.234 0.000 3.071 97 T HA 0.525 4.876 4.350 0.001 0.000 0.311 97 T C -1.047 173.505 174.700 -0.248 0.000 1.042 97 T CA -0.590 61.409 62.100 -0.167 0.000 1.028 97 T CB 0.634 69.464 68.868 -0.063 0.000 1.068 97 T HN 0.188 nan 8.240 nan 0.000 0.451 98 F N 1.379 121.298 119.950 -0.052 0.000 2.370 98 F HA 0.631 5.159 4.527 0.001 0.000 0.324 98 F C 1.467 177.281 175.800 0.024 0.000 1.116 98 F CA -0.129 57.845 58.000 -0.043 0.000 1.123 98 F CB 0.686 39.617 39.000 -0.115 0.000 1.238 98 F HN 0.683 nan 8.300 nan 0.000 0.536 99 G N -0.088 108.901 108.800 0.315 0.000 2.588 99 G HA2 0.386 4.347 3.960 0.001 0.000 0.281 99 G HA3 0.386 4.347 3.960 0.001 0.000 0.281 99 G C 0.956 176.054 174.900 0.329 0.000 1.236 99 G CA -0.319 44.928 45.100 0.245 0.000 0.969 99 G HN 0.903 nan 8.290 nan 0.000 0.504 100 G N -1.482 107.458 108.800 0.233 0.000 2.598 100 G HA2 0.456 4.417 3.960 0.001 0.000 0.215 100 G HA3 0.456 4.417 3.960 0.001 0.000 0.215 100 G C 0.999 176.027 174.900 0.212 0.000 1.131 100 G CA 0.996 46.226 45.100 0.216 0.000 0.785 100 G HN 1.979 nan 8.290 nan 0.000 0.539 101 G N -1.798 107.068 108.800 0.111 0.000 2.692 101 G HA2 0.140 4.101 3.960 0.001 0.000 0.686 101 G HA3 0.140 4.101 3.960 0.001 0.000 0.686 101 G C -0.546 174.300 174.900 -0.091 0.000 1.243 101 G CA -0.357 44.558 45.100 -0.309 0.000 0.782 101 G HN 0.669 nan 8.290 nan 0.000 0.625 102 T N 1.748 116.251 114.554 -0.084 0.000 2.930 102 T HA 0.458 4.808 4.350 0.001 0.000 0.313 102 T C 0.205 174.960 174.700 0.092 0.000 1.019 102 T CA -0.605 61.536 62.100 0.068 0.000 1.004 102 T CB 1.424 70.393 68.868 0.169 0.000 0.987 102 T HN 0.696 nan 8.240 nan 0.000 0.456 103 K N 3.636 124.073 120.400 0.063 0.000 2.310 103 K HA 0.408 4.729 4.320 0.001 0.000 0.290 103 K C -0.642 176.035 176.600 0.129 0.000 1.077 103 K CA -0.666 55.669 56.287 0.080 0.000 0.922 103 K CB 0.313 32.845 32.500 0.052 0.000 1.057 103 K HN 0.347 nan 8.250 nan 0.000 0.479 104 L N 3.972 125.311 121.223 0.194 0.000 2.295 104 L HA 0.357 4.697 4.340 0.001 0.000 0.285 104 L C -0.664 176.302 176.870 0.160 0.000 1.035 104 L CA 0.039 54.995 54.840 0.194 0.000 0.806 104 L CB 1.476 43.712 42.059 0.295 0.000 1.214 104 L HN 0.705 nan 8.230 nan 0.000 0.426 105 E N 4.798 125.080 120.200 0.137 0.000 2.195 105 E HA 0.498 4.849 4.350 0.001 0.000 0.271 105 E C -1.479 175.181 176.600 0.101 0.000 0.923 105 E CA -0.703 55.785 56.400 0.146 0.000 0.790 105 E CB 1.537 31.367 29.700 0.216 0.000 1.155 105 E HN 0.684 nan 8.360 nan 0.000 0.402 106 I N 4.139 124.743 120.570 0.057 0.000 2.389 106 I HA 0.250 4.420 4.170 0.001 0.000 0.288 106 I C 0.084 176.149 176.117 -0.088 0.000 0.999 106 I CA -0.768 60.527 61.300 -0.008 0.000 1.129 106 I CB 1.624 39.605 38.000 -0.031 0.000 1.288 106 I HN 0.429 nan 8.210 nan 0.000 0.444 107 K N 5.686 126.040 120.400 -0.076 0.000 2.344 107 K HA 0.271 4.592 4.320 0.001 0.000 0.260 107 K C -0.007 176.346 176.600 -0.412 0.000 0.988 107 K CA -0.046 56.115 56.287 -0.209 0.000 0.909 107 K CB 0.681 33.166 32.500 -0.025 0.000 0.968 107 K HN 0.517 nan 8.250 nan 0.000 0.505 108 R N -0.387 119.699 120.500 -0.691 0.000 2.733 108 R HA 0.324 4.665 4.340 0.001 0.000 0.272 108 R C -1.697 174.456 176.300 -0.244 0.000 1.029 108 R CA -0.637 55.148 56.100 -0.524 0.000 0.888 108 R CB 1.575 31.432 30.300 -0.739 0.000 1.251 108 R HN 0.726 nan 8.270 nan 0.000 0.464 109 A N 1.978 124.745 122.820 -0.089 0.000 2.520 109 A HA 0.150 4.471 4.320 0.001 0.000 0.245 109 A C -0.608 177.072 177.584 0.160 0.000 1.072 109 A CA 0.117 52.179 52.037 0.042 0.000 0.761 109 A CB -0.123 18.893 19.000 0.027 0.000 1.004 109 A HN 0.604 nan 8.150 nan 0.000 0.499 110 D N 1.055 121.599 120.400 0.240 0.000 2.583 110 D HA 0.362 5.003 4.640 0.001 0.000 0.232 110 D C 0.245 176.714 176.300 0.281 0.000 1.128 110 D CA 1.821 56.010 54.000 0.315 0.000 0.859 110 D CB 0.544 41.458 40.800 0.190 0.000 1.169 110 D HN 0.753 nan 8.370 nan 0.000 0.481 111 A N 1.705 124.760 122.820 0.392 0.000 2.359 111 A HA 0.709 5.030 4.320 0.001 0.000 0.303 111 A C -0.348 177.460 177.584 0.373 0.000 1.066 111 A CA -0.721 51.505 52.037 0.314 0.000 0.730 111 A CB 1.433 20.591 19.000 0.263 0.000 1.211 111 A HN 0.569 nan 8.150 nan 0.000 0.439 112 A N 4.221 127.197 122.820 0.261 0.000 2.401 112 A HA 0.692 5.012 4.320 0.001 0.000 0.259 112 A C -2.120 175.536 177.584 0.121 0.000 1.103 112 A CA -1.257 50.905 52.037 0.208 0.000 0.789 112 A CB -0.298 18.794 19.000 0.153 0.000 1.035 112 A HN 0.628 nan 8.150 nan 0.000 0.491 113 P HA 0.192 nan 4.420 nan 0.000 0.274 113 P C -0.474 176.848 177.300 0.037 0.000 1.231 113 P CA 0.034 63.154 63.100 0.034 0.000 0.790 113 P CB 0.695 32.277 31.700 -0.196 0.000 0.951 114 T N 1.635 116.236 114.554 0.077 0.000 2.743 114 T HA 0.310 4.661 4.350 0.001 0.000 0.292 114 T C 0.112 174.852 174.700 0.066 0.000 0.972 114 T CA -0.338 61.800 62.100 0.064 0.000 0.967 114 T CB 0.320 69.235 68.868 0.079 0.000 0.926 114 T HN 0.080 nan 8.240 nan 0.000 0.459 115 V N 3.260 123.188 119.914 0.024 0.000 2.539 115 V HA 0.628 4.749 4.120 0.001 0.000 0.292 115 V C 0.280 176.388 176.094 0.023 0.000 1.045 115 V CA -0.566 61.739 62.300 0.008 0.000 0.945 115 V CB 1.771 33.556 31.823 -0.064 0.000 0.993 115 V HN 0.884 nan 8.190 nan 0.000 0.464 116 S N 3.931 119.664 115.700 0.054 0.000 2.720 116 S HA 0.532 5.003 4.470 0.001 0.000 0.278 116 S C -0.699 173.796 174.600 -0.174 0.000 1.172 116 S CA -0.315 57.855 58.200 -0.050 0.000 1.019 116 S CB 1.346 64.643 63.200 0.162 0.000 1.049 116 S HN 0.653 nan 8.310 nan 0.000 0.483 117 I N 3.511 123.895 120.570 -0.309 0.000 2.428 117 I HA 0.624 4.795 4.170 0.001 0.000 0.296 117 I C -1.591 174.218 176.117 -0.513 0.000 0.985 117 I CA -0.646 60.563 61.300 -0.152 0.000 1.260 117 I CB 0.618 38.677 38.000 0.098 0.000 1.389 117 I HN 0.514 nan 8.210 nan 0.000 0.484 118 F N 6.682 126.675 119.950 0.071 0.000 2.557 118 F HA 0.498 5.027 4.527 0.003 0.000 0.316 118 F C -2.250 173.436 175.800 -0.189 0.000 1.141 118 F CA -2.066 55.888 58.000 -0.076 0.000 0.922 118 F CB 1.313 40.277 39.000 -0.060 0.000 1.194 118 F HN 0.282 nan 8.300 nan 0.000 0.443 119 P HA 0.100 nan 4.420 nan 0.000 0.271 119 P C -2.466 174.685 177.300 -0.248 0.000 1.233 119 P CA -0.847 61.900 63.100 -0.589 0.000 0.789 119 P CB -0.135 31.098 31.700 -0.778 0.000 0.951 120 P HA -0.009 nan 4.420 nan 0.000 0.266 120 P C -0.332 176.847 177.300 -0.202 0.000 1.195 120 P CA 0.246 63.166 63.100 -0.300 0.000 0.768 120 P CB 0.254 31.637 31.700 -0.527 0.000 0.838 121 S N 0.756 116.368 115.700 -0.146 0.000 2.592 121 S HA 0.118 4.589 4.470 0.001 0.000 0.271 121 S C 1.461 176.010 174.600 -0.086 0.000 1.326 121 S CA -0.088 58.055 58.200 -0.096 0.000 1.024 121 S CB 0.394 63.549 63.200 -0.075 0.000 0.921 121 S HN 0.541 nan 8.310 nan 0.000 0.527 122 S N 0.495 116.162 115.700 -0.054 0.000 2.481 122 S HA -0.068 4.402 4.470 0.001 0.000 0.231 122 S C 1.095 175.673 174.600 -0.035 0.000 0.996 122 S CA 0.646 58.824 58.200 -0.037 0.000 0.942 122 S CB -0.541 62.648 63.200 -0.019 0.000 0.768 122 S HN 0.772 nan 8.310 nan 0.000 0.520 123 E N 1.605 121.781 120.200 -0.040 0.000 2.076 123 E HA -0.046 4.305 4.350 0.001 0.000 0.190 123 E C 2.194 178.768 176.600 -0.044 0.000 0.979 123 E CA 1.007 57.385 56.400 -0.036 0.000 0.807 123 E CB -0.345 29.334 29.700 -0.034 0.000 0.761 123 E HN 0.675 nan 8.360 nan 0.000 0.454 124 Q N 0.387 120.149 119.800 -0.063 0.000 2.124 124 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 124 Q C 1.758 177.715 176.000 -0.072 0.000 0.977 124 Q CA 0.966 56.724 55.803 -0.075 0.000 0.850 124 Q CB -0.035 28.638 28.738 -0.108 0.000 0.901 124 Q HN 0.300 nan 8.270 nan 0.000 0.429 125 L N 0.351 121.530 121.223 -0.072 0.000 2.633 125 L HA -0.093 4.247 4.340 0.001 0.000 0.235 125 L C 1.857 178.715 176.870 -0.020 0.000 1.163 125 L CA 0.568 55.381 54.840 -0.046 0.000 0.859 125 L CB -0.262 41.778 42.059 -0.032 0.000 0.973 125 L HN 0.231 nan 8.230 nan 0.000 0.451 126 T N -1.356 113.184 114.554 -0.023 0.000 2.951 126 T HA -0.076 4.275 4.350 0.001 0.000 0.268 126 T C 1.254 175.946 174.700 -0.013 0.000 1.073 126 T CA 0.937 63.029 62.100 -0.014 0.000 1.134 126 T CB -0.086 68.773 68.868 -0.016 0.000 0.884 126 T HN 0.525 nan 8.240 nan 0.000 0.479 127 S N 0.418 116.106 115.700 -0.021 0.000 2.713 127 S HA 0.526 4.996 4.470 0.001 0.000 0.277 127 S C 1.331 175.922 174.600 -0.015 0.000 1.168 127 S CA -0.335 57.854 58.200 -0.019 0.000 0.994 127 S CB 1.240 64.424 63.200 -0.027 0.000 1.054 127 S HN 0.214 nan 8.310 nan 0.000 0.555 128 G N -0.695 108.098 108.800 -0.011 0.000 3.327 128 G HA2 0.502 4.463 3.960 0.001 0.000 0.240 128 G HA3 0.502 4.463 3.960 0.001 0.000 0.240 128 G C 0.355 175.249 174.900 -0.009 0.000 1.222 128 G CA -0.112 44.986 45.100 -0.003 0.000 0.871 128 G HN 1.030 nan 8.290 nan 0.000 0.525 129 G N -1.511 107.272 108.800 -0.029 0.000 2.574 129 G HA2 0.723 4.684 3.960 0.001 0.000 0.299 129 G HA3 0.723 4.684 3.960 0.001 0.000 0.299 129 G C -1.258 173.586 174.900 -0.094 0.000 1.298 129 G CA -0.276 44.795 45.100 -0.048 0.000 0.952 129 G HN 0.779 nan 8.290 nan 0.000 0.477 130 A N 0.651 123.390 122.820 -0.135 0.000 2.497 130 A HA 0.723 5.044 4.320 0.001 0.000 0.280 130 A C -0.401 177.010 177.584 -0.288 0.000 1.065 130 A CA -0.470 51.402 52.037 -0.274 0.000 0.781 130 A CB 1.174 19.911 19.000 -0.438 0.000 1.289 130 A HN 0.872 nan 8.150 nan 0.000 0.415 131 S N 0.845 116.384 115.700 -0.269 0.000 2.475 131 S HA 0.634 5.104 4.470 0.001 0.000 0.298 131 S C -0.171 174.286 174.600 -0.238 0.000 1.119 131 S CA -0.578 57.482 58.200 -0.234 0.000 1.085 131 S CB 1.620 64.720 63.200 -0.168 0.000 1.028 131 S HN 0.706 nan 8.310 nan 0.000 0.489 132 V N 3.574 123.344 119.914 -0.240 0.000 2.370 132 V HA 0.461 4.582 4.120 0.001 0.000 0.283 132 V C -0.176 175.919 176.094 0.001 0.000 1.023 132 V CA -0.619 61.624 62.300 -0.095 0.000 0.857 132 V CB 1.250 32.995 31.823 -0.130 0.000 0.985 132 V HN 0.674 nan 8.190 nan 0.000 0.443 133 V N 3.641 123.637 119.914 0.137 0.000 2.667 133 V HA 0.538 4.658 4.120 0.001 0.000 0.308 133 V C -0.284 175.923 176.094 0.188 0.000 1.048 133 V CA -0.476 61.869 62.300 0.074 0.000 0.928 133 V CB 1.980 33.683 31.823 -0.199 0.000 1.004 133 V HN 0.992 nan 8.190 nan 0.000 0.444 134 c N 5.262 123.875 118.600 0.021 0.000 2.505 134 c HA 0.667 5.237 4.570 0.001 0.000 0.342 134 c C -0.985 173.003 174.090 -0.170 0.000 1.121 134 c CA -0.758 55.544 56.329 -0.045 0.000 1.306 134 c CB -0.200 42.243 42.510 -0.113 0.000 1.897 134 c HN 0.664 nan 8.230 nan 0.000 0.446 135 F N 5.865 125.929 119.950 0.190 0.000 2.408 135 F HA 0.634 5.161 4.527 0.000 0.000 0.344 135 F C 0.078 175.910 175.800 0.054 0.000 1.112 135 F CA -0.856 57.215 58.000 0.119 0.000 1.096 135 F CB 1.165 40.270 39.000 0.176 0.000 1.129 135 F HN 0.273 nan 8.300 nan 0.000 0.486 136 L N 4.771 126.117 121.223 0.206 0.000 2.387 136 L HA 0.369 4.709 4.340 0.001 0.000 0.259 136 L C -0.486 176.547 176.870 0.270 0.000 1.050 136 L CA -0.357 54.535 54.840 0.086 0.000 0.922 136 L CB 0.044 42.006 42.059 -0.162 0.000 1.280 136 L HN 0.412 nan 8.230 nan 0.000 0.449 137 N N 2.560 121.410 118.700 0.250 0.000 2.518 137 N HA 0.243 4.984 4.740 0.001 0.000 0.283 137 N C -0.135 175.523 175.510 0.246 0.000 1.119 137 N CA -0.397 52.795 53.050 0.238 0.000 0.983 137 N CB 0.721 39.286 38.487 0.129 0.000 1.139 137 N HN 0.311 nan 8.380 nan 0.000 0.465 138 N N 0.880 119.687 118.700 0.178 0.000 2.629 138 N HA -0.223 4.518 4.740 0.001 0.000 0.278 138 N C -1.180 174.442 175.510 0.187 0.000 1.102 138 N CA 0.837 53.947 53.050 0.099 0.000 0.759 138 N CB -1.223 37.301 38.487 0.062 0.000 0.911 138 N HN 0.476 nan 8.380 nan 0.000 0.553 139 F N -0.673 119.343 119.950 0.111 0.000 2.563 139 F HA 0.756 5.284 4.527 0.002 0.000 0.316 139 F C -0.674 175.302 175.800 0.293 0.000 1.076 139 F CA -1.453 56.608 58.000 0.102 0.000 0.921 139 F CB 1.292 40.200 39.000 -0.154 0.000 1.209 139 F HN 0.071 nan 8.300 nan 0.000 0.462 140 Y N 1.353 121.887 120.300 0.389 0.000 2.425 140 Y HA 0.621 5.171 4.550 0.000 0.000 0.344 140 Y C -0.397 175.825 175.900 0.537 0.000 0.969 140 Y CA -0.829 57.499 58.100 0.380 0.000 1.052 140 Y CB 1.852 40.436 38.460 0.206 0.000 1.215 140 Y HN 1.060 nan 8.280 nan 0.000 0.451 141 S N 4.593 119.973 115.700 -0.533 0.000 2.745 141 S HA -0.107 4.363 4.470 0.001 0.000 0.862 141 S C 0.466 175.111 174.600 0.075 0.000 0.711 141 S CA -0.138 57.789 58.200 -0.454 0.000 1.596 141 S CB -0.280 62.840 63.200 -0.134 0.000 1.138 141 S HN 0.983 nan 8.310 nan 0.000 0.498 142 K N 1.754 122.032 120.400 -0.204 0.000 2.103 142 K HA -0.133 4.188 4.320 0.001 0.000 0.207 142 K C 0.162 176.873 176.600 0.186 0.000 1.048 142 K CA 1.505 57.660 56.287 -0.220 0.000 0.930 142 K CB -0.093 31.912 32.500 -0.827 0.000 0.716 142 K HN 0.678 nan 8.250 nan 0.000 0.444 143 D N 0.361 120.798 120.400 0.061 0.000 2.487 143 D HA 0.113 4.754 4.640 0.001 0.000 0.243 143 D C -0.557 175.879 176.300 0.227 0.000 1.154 143 D CA 0.930 54.991 54.000 0.102 0.000 0.876 143 D CB 0.488 41.297 40.800 0.014 0.000 1.161 143 D HN 0.155 nan 8.370 nan 0.000 0.478 144 I N 2.190 122.885 120.570 0.209 0.000 2.752 144 I HA 0.157 4.327 4.170 0.001 0.000 0.290 144 I C -1.769 174.407 176.117 0.097 0.000 1.507 144 I CA -0.727 60.635 61.300 0.104 0.000 1.038 144 I CB 1.606 39.539 38.000 -0.112 0.000 1.390 144 I HN 0.234 nan 8.210 nan 0.000 0.435 145 N N 5.865 124.573 118.700 0.013 0.000 2.400 145 N HA 0.588 5.329 4.740 0.001 0.000 0.288 145 N C -1.765 173.696 175.510 -0.081 0.000 1.024 145 N CA -0.293 52.758 53.050 0.000 0.000 0.894 145 N CB 2.035 40.521 38.487 -0.002 0.000 1.173 145 N HN 0.267 nan 8.380 nan 0.000 0.487 146 V N 3.819 123.677 119.914 -0.094 0.000 2.304 146 V HA 0.304 4.425 4.120 0.001 0.000 0.278 146 V C 0.100 176.088 176.094 -0.176 0.000 1.018 146 V CA -0.838 61.339 62.300 -0.205 0.000 0.814 146 V CB 0.652 32.330 31.823 -0.240 0.000 1.021 146 V HN 0.633 nan 8.190 nan 0.000 0.440 147 K N 4.304 124.584 120.400 -0.199 0.000 2.248 147 K HA 0.344 4.664 4.320 0.001 0.000 0.281 147 K C -1.077 175.410 176.600 -0.189 0.000 1.054 147 K CA -0.456 55.762 56.287 -0.116 0.000 0.903 147 K CB 0.791 33.243 32.500 -0.079 0.000 1.077 147 K HN 0.575 nan 8.250 nan 0.000 0.474 148 W N 3.541 124.821 121.300 -0.033 0.000 2.376 148 W HA 0.332 4.995 4.660 0.004 0.000 0.322 148 W C -0.080 176.403 176.519 -0.060 0.000 1.160 148 W CA -0.476 56.849 57.345 -0.034 0.000 1.218 148 W CB 1.265 30.717 29.460 -0.013 0.000 1.205 148 W HN 0.267 nan 8.180 nan 0.000 0.559 149 K N 3.953 124.468 120.400 0.192 0.000 2.471 149 K HA 0.497 4.818 4.320 0.001 0.000 0.252 149 K C -1.151 175.402 176.600 -0.077 0.000 0.938 149 K CA -0.704 55.595 56.287 0.020 0.000 0.796 149 K CB 1.784 34.260 32.500 -0.041 0.000 1.161 149 K HN 0.349 nan 8.250 nan 0.000 0.425 150 I N 3.097 123.540 120.570 -0.211 0.000 2.411 150 I HA 0.119 4.290 4.170 0.001 0.000 0.284 150 I C -0.649 175.199 176.117 -0.448 0.000 1.012 150 I CA -0.479 60.522 61.300 -0.499 0.000 1.119 150 I CB 1.530 39.175 38.000 -0.592 0.000 1.261 150 I HN 0.673 nan 8.210 nan 0.000 0.448 151 D N 5.557 125.711 120.400 -0.411 0.000 2.697 151 D HA -0.178 4.463 4.640 0.001 0.000 0.238 151 D C 1.156 177.361 176.300 -0.158 0.000 1.152 151 D CA 1.663 55.520 54.000 -0.239 0.000 0.666 151 D CB -0.825 39.879 40.800 -0.160 0.000 1.037 151 D HN 1.125 nan 8.370 nan 0.000 0.423 152 G N -0.934 107.777 108.800 -0.148 0.000 2.168 152 G HA2 -0.319 3.642 3.960 0.001 0.000 0.263 152 G HA3 -0.319 3.642 3.960 0.001 0.000 0.263 152 G C 0.352 175.201 174.900 -0.085 0.000 0.977 152 G CA 0.766 45.807 45.100 -0.098 0.000 0.659 152 G HN 0.868 nan 8.290 nan 0.000 0.533 153 S N -0.210 115.427 115.700 -0.106 0.000 2.454 153 S HA 0.521 4.991 4.470 0.001 0.000 0.306 153 S C 0.109 174.671 174.600 -0.063 0.000 1.100 153 S CA -0.202 57.950 58.200 -0.081 0.000 1.087 153 S CB 1.329 64.473 63.200 -0.095 0.000 1.019 153 S HN 0.473 nan 8.310 nan 0.000 0.480 154 E N 3.491 123.674 120.200 -0.029 0.000 2.366 154 E HA 0.081 4.432 4.350 0.001 0.000 0.266 154 E C -0.515 176.093 176.600 0.013 0.000 1.015 154 E CA -0.120 56.282 56.400 0.003 0.000 0.906 154 E CB 0.431 30.136 29.700 0.009 0.000 0.979 154 E HN 0.385 nan 8.360 nan 0.000 0.443 155 R N 4.247 124.779 120.500 0.054 0.000 2.288 155 R HA 0.122 4.463 4.340 0.001 0.000 0.326 155 R C 0.087 176.436 176.300 0.082 0.000 0.959 155 R CA -0.224 55.901 56.100 0.043 0.000 0.834 155 R CB 1.423 31.733 30.300 0.016 0.000 1.157 155 R HN 0.752 nan 8.270 nan 0.000 0.470 156 Q N 0.954 120.784 119.800 0.050 0.000 2.324 156 Q HA 0.134 4.475 4.340 0.001 0.000 0.207 156 Q C -0.088 175.936 176.000 0.041 0.000 0.928 156 Q CA 0.628 56.466 55.803 0.059 0.000 0.890 156 Q CB 0.545 29.310 28.738 0.044 0.000 1.001 156 Q HN 0.532 nan 8.270 nan 0.000 0.517 157 N N -0.670 118.041 118.700 0.017 0.000 2.515 157 N HA 0.300 5.041 4.740 0.001 0.000 0.279 157 N C 0.066 175.565 175.510 -0.019 0.000 1.164 157 N CA 0.346 53.400 53.050 0.006 0.000 0.982 157 N CB 1.182 39.673 38.487 0.006 0.000 1.170 157 N HN 0.282 nan 8.380 nan 0.000 0.474 158 G N -0.259 108.528 108.800 -0.021 0.000 2.132 158 G HA2 -0.230 3.731 3.960 0.001 0.000 0.234 158 G HA3 -0.230 3.731 3.960 0.001 0.000 0.234 158 G C -0.249 174.604 174.900 -0.080 0.000 0.989 158 G CA -0.263 44.808 45.100 -0.049 0.000 0.676 158 G HN 0.394 nan 8.290 nan 0.000 0.522 159 V N 0.554 120.444 119.914 -0.040 0.000 2.532 159 V HA 0.766 4.887 4.120 0.001 0.000 0.295 159 V C 0.464 176.571 176.094 0.021 0.000 1.041 159 V CA -0.713 61.575 62.300 -0.020 0.000 0.926 159 V CB 2.056 33.924 31.823 0.074 0.000 0.992 159 V HN 0.458 nan 8.190 nan 0.000 0.457 160 L N 4.475 125.713 121.223 0.026 0.000 2.372 160 L HA 0.619 4.960 4.340 0.001 0.000 0.273 160 L C -0.806 176.088 176.870 0.041 0.000 0.989 160 L CA -0.245 54.617 54.840 0.036 0.000 0.841 160 L CB 1.179 43.246 42.059 0.015 0.000 1.225 160 L HN 0.621 nan 8.230 nan 0.000 0.414 161 N N 2.434 121.163 118.700 0.048 0.000 2.430 161 N HA 0.621 5.362 4.740 0.001 0.000 0.298 161 N C -1.254 174.279 175.510 0.039 0.000 1.130 161 N CA -0.485 52.541 53.050 -0.039 0.000 0.894 161 N CB 2.133 40.562 38.487 -0.097 0.000 1.209 161 N HN 0.466 nan 8.380 nan 0.000 0.503 162 S N 0.653 116.311 115.700 -0.071 0.000 2.584 162 S HA 0.391 4.862 4.470 0.001 0.000 0.280 162 S C -1.822 172.846 174.600 0.114 0.000 1.162 162 S CA -0.806 57.492 58.200 0.163 0.000 0.951 162 S CB 0.388 63.668 63.200 0.133 0.000 1.108 162 S HN 0.444 nan 8.310 nan 0.000 0.464 163 W N 3.211 124.587 121.300 0.126 0.000 2.516 163 W HA 0.394 5.054 4.660 0.000 0.000 0.343 163 W C 0.875 177.481 176.519 0.145 0.000 1.094 163 W CA -0.786 56.654 57.345 0.158 0.000 1.250 163 W CB 1.744 31.279 29.460 0.124 0.000 1.308 163 W HN 0.788 nan 8.180 nan 0.000 0.588 164 T N -1.248 113.528 114.554 0.370 0.000 2.816 164 T HA 0.121 4.471 4.350 0.001 0.000 0.282 164 T C 0.032 174.907 174.700 0.293 0.000 0.993 164 T CA -0.727 61.522 62.100 0.247 0.000 0.994 164 T CB 1.072 70.029 68.868 0.149 0.000 1.025 164 T HN 0.174 nan 8.240 nan 0.000 0.529 165 D N 0.643 121.148 120.400 0.175 0.000 2.344 165 D HA 0.100 4.740 4.640 0.001 0.000 0.244 165 D C 0.371 176.697 176.300 0.043 0.000 1.134 165 D CA -0.182 53.912 54.000 0.156 0.000 0.930 165 D CB 0.573 41.415 40.800 0.070 0.000 1.175 165 D HN 0.612 nan 8.370 nan 0.000 0.437 166 Q N 0.898 120.647 119.800 -0.084 0.000 2.315 166 Q HA -0.070 4.271 4.340 0.001 0.000 0.289 166 Q C -0.277 175.567 176.000 -0.259 0.000 1.044 166 Q CA 0.103 55.609 55.803 -0.495 0.000 0.920 166 Q CB 0.584 29.040 28.738 -0.471 0.000 1.214 166 Q HN 0.286 nan 8.270 nan 0.000 0.392 167 D N 1.933 122.163 120.400 -0.283 0.000 2.401 167 D HA -0.060 4.581 4.640 0.001 0.000 0.254 167 D C 0.656 176.880 176.300 -0.126 0.000 1.192 167 D CA 0.273 54.180 54.000 -0.156 0.000 0.885 167 D CB 1.192 41.909 40.800 -0.138 0.000 1.147 167 D HN 0.652 nan 8.370 nan 0.000 0.478 168 S N 3.620 119.274 115.700 -0.077 0.000 2.442 168 S HA -0.144 4.326 4.470 0.001 0.000 0.236 168 S C 1.399 175.977 174.600 -0.037 0.000 1.007 168 S CA 1.215 59.389 58.200 -0.045 0.000 0.965 168 S CB 0.212 63.398 63.200 -0.024 0.000 0.773 168 S HN 0.474 nan 8.310 nan 0.000 0.504 169 K N 0.229 120.602 120.400 -0.045 0.000 2.190 169 K HA 0.104 4.425 4.320 0.001 0.000 0.202 169 K C 0.971 177.543 176.600 -0.047 0.000 1.045 169 K CA 1.163 57.429 56.287 -0.035 0.000 0.976 169 K CB -0.013 32.470 32.500 -0.028 0.000 0.849 169 K HN 0.575 nan 8.250 nan 0.000 0.468 170 D N -1.182 119.180 120.400 -0.064 0.000 2.501 170 D HA 0.129 4.770 4.640 0.001 0.000 0.224 170 D C -0.286 175.952 176.300 -0.104 0.000 1.202 170 D CA -0.258 53.701 54.000 -0.068 0.000 0.829 170 D CB 0.867 41.639 40.800 -0.046 0.000 1.023 170 D HN -0.146 nan 8.370 nan 0.000 0.499 171 S N -0.879 114.737 115.700 -0.141 0.000 3.257 171 S HA -0.246 4.224 4.470 0.001 0.000 0.300 171 S C 0.755 175.222 174.600 -0.221 0.000 1.275 171 S CA 1.381 59.458 58.200 -0.206 0.000 1.023 171 S CB -2.476 60.571 63.200 -0.254 0.000 1.180 171 S HN 0.847 nan 8.310 nan 0.000 0.660 172 T N -1.209 113.233 114.554 -0.187 0.000 2.881 172 T HA 0.706 5.057 4.350 0.001 0.000 0.278 172 T C -0.133 174.308 174.700 -0.432 0.000 0.982 172 T CA -0.623 61.379 62.100 -0.163 0.000 0.989 172 T CB 0.900 69.733 68.868 -0.059 0.000 1.058 172 T HN 0.154 nan 8.240 nan 0.000 0.529 173 Y N -0.361 119.718 120.300 -0.369 0.000 2.568 173 Y HA 0.642 5.192 4.550 0.000 0.000 0.327 173 Y C 0.837 176.405 175.900 -0.552 0.000 1.163 173 Y CA -0.713 57.101 58.100 -0.476 0.000 1.219 173 Y CB 2.125 40.208 38.460 -0.629 0.000 1.308 173 Y HN 0.764 nan 8.280 nan 0.000 0.503 174 S N 1.944 117.648 115.700 0.008 0.000 2.632 174 S HA 0.706 5.177 4.470 0.001 0.000 0.289 174 S C -1.419 173.374 174.600 0.321 0.000 1.115 174 S CA -0.821 57.494 58.200 0.192 0.000 0.889 174 S CB 1.956 65.226 63.200 0.116 0.000 1.116 174 S HN 0.543 nan 8.310 nan 0.000 0.486 175 M N 2.355 122.139 119.600 0.306 0.000 2.365 175 M HA 0.485 4.966 4.480 0.001 0.000 0.287 175 M C -1.847 174.470 176.300 0.030 0.000 1.154 175 M CA -0.281 55.010 55.300 -0.014 0.000 0.941 175 M CB 1.974 34.445 32.600 -0.214 0.000 1.704 175 M HN 0.685 nan 8.290 nan 0.000 0.479 176 S N 2.410 118.085 115.700 -0.041 0.000 2.594 176 S HA 0.677 5.148 4.470 0.001 0.000 0.296 176 S C -1.446 173.113 174.600 -0.069 0.000 1.124 176 S CA -0.307 57.919 58.200 0.043 0.000 1.011 176 S CB 1.467 64.805 63.200 0.229 0.000 1.016 176 S HN 0.724 nan 8.310 nan 0.000 0.485 177 S N 3.390 119.064 115.700 -0.042 0.000 2.498 177 S HA 0.699 5.170 4.470 0.001 0.000 0.317 177 S C -0.939 173.785 174.600 0.206 0.000 1.090 177 S CA -0.322 57.928 58.200 0.084 0.000 1.089 177 S CB 1.043 64.318 63.200 0.125 0.000 0.997 177 S HN 0.735 nan 8.310 nan 0.000 0.470 178 T N 5.343 119.963 114.554 0.109 0.000 2.809 178 T HA 0.430 4.781 4.350 0.001 0.000 0.284 178 T C -0.999 173.604 174.700 -0.163 0.000 0.992 178 T CA -0.408 61.686 62.100 -0.010 0.000 0.957 178 T CB 1.040 69.876 68.868 -0.053 0.000 0.942 178 T HN 0.531 nan 8.240 nan 0.000 0.439 179 L N 4.212 125.148 121.223 -0.478 0.000 2.272 179 L HA 0.599 4.940 4.340 0.001 0.000 0.289 179 L C -0.226 176.411 176.870 -0.388 0.000 1.032 179 L CA 0.244 54.696 54.840 -0.646 0.000 0.810 179 L CB 0.915 42.139 42.059 -1.392 0.000 1.205 179 L HN 0.575 nan 8.230 nan 0.000 0.422 180 T N 6.322 120.734 114.554 -0.236 0.000 2.823 180 T HA 0.716 5.067 4.350 0.001 0.000 0.279 180 T C -0.323 174.314 174.700 -0.106 0.000 0.998 180 T CA -0.400 61.604 62.100 -0.160 0.000 0.994 180 T CB 1.127 69.928 68.868 -0.112 0.000 0.960 180 T HN 0.476 nan 8.240 nan 0.000 0.448 181 L N 1.350 122.531 121.223 -0.071 0.000 2.277 181 L HA 0.658 4.998 4.340 0.001 0.000 0.254 181 L C 0.700 177.578 176.870 0.013 0.000 1.044 181 L CA -1.467 53.375 54.840 0.004 0.000 0.842 181 L CB 1.755 43.871 42.059 0.095 0.000 1.422 181 L HN 0.635 nan 8.230 nan 0.000 0.422 182 T N -3.132 111.449 114.554 0.046 0.000 2.868 182 T HA 0.108 4.458 4.350 0.001 0.000 0.292 182 T C 0.814 175.563 174.700 0.082 0.000 1.028 182 T CA -0.555 61.571 62.100 0.043 0.000 1.059 182 T CB 1.460 70.354 68.868 0.044 0.000 0.991 182 T HN 0.750 nan 8.240 nan 0.000 0.531 183 K N 0.501 120.939 120.400 0.063 0.000 2.063 183 K HA -0.200 4.121 4.320 0.001 0.000 0.208 183 K C 1.229 177.924 176.600 0.159 0.000 1.048 183 K CA 1.918 58.268 56.287 0.106 0.000 0.928 183 K CB -0.265 32.270 32.500 0.058 0.000 0.713 183 K HN 0.613 nan 8.250 nan 0.000 0.442 184 D N 0.505 120.963 120.400 0.097 0.000 2.123 184 D HA -0.156 4.485 4.640 0.001 0.000 0.200 184 D C 1.848 178.195 176.300 0.077 0.000 0.976 184 D CA 1.071 55.114 54.000 0.072 0.000 0.831 184 D CB -0.245 40.579 40.800 0.040 0.000 0.974 184 D HN 0.320 nan 8.370 nan 0.000 0.469 185 E N 0.120 120.381 120.200 0.102 0.000 2.153 185 E HA -0.219 4.132 4.350 0.001 0.000 0.194 185 E C 1.962 178.702 176.600 0.233 0.000 0.988 185 E CA 0.832 57.310 56.400 0.130 0.000 0.811 185 E CB -0.524 29.258 29.700 0.136 0.000 0.746 185 E HN 0.408 nan 8.360 nan 0.000 0.466 186 Y N 1.221 121.607 120.300 0.143 0.000 2.224 186 Y HA -0.060 4.490 4.550 0.001 0.000 0.289 186 Y C 1.610 177.636 175.900 0.211 0.000 1.146 186 Y CA 2.090 60.312 58.100 0.204 0.000 1.182 186 Y CB -0.022 38.475 38.460 0.063 0.000 0.983 186 Y HN 0.115 nan 8.280 nan 0.000 0.524 187 E N -0.338 119.851 120.200 -0.020 0.000 2.427 187 E HA -0.062 4.288 4.350 0.001 0.000 0.196 187 E C 1.902 178.424 176.600 -0.129 0.000 1.028 187 E CA 0.143 56.474 56.400 -0.114 0.000 0.864 187 E CB 0.006 29.710 29.700 0.006 0.000 0.813 187 E HN 0.500 nan 8.360 nan 0.000 0.514 188 R N 0.153 120.556 120.500 -0.163 0.000 2.276 188 R HA 0.039 4.379 4.340 0.001 0.000 0.203 188 R C 0.579 176.558 176.300 -0.535 0.000 1.017 188 R CA 0.573 56.474 56.100 -0.332 0.000 1.010 188 R CB 0.155 30.207 30.300 -0.414 0.000 0.900 188 R HN 0.170 nan 8.270 nan 0.000 0.469 189 H N -1.498 117.518 119.070 -0.091 0.000 2.855 189 H HA 0.277 4.833 4.556 0.001 0.000 0.363 189 H C 0.061 175.311 175.328 -0.129 0.000 1.185 189 H CA -0.700 55.263 56.048 -0.142 0.000 1.174 189 H CB 1.744 31.364 29.762 -0.235 0.000 1.857 189 H HN -0.082 nan 8.280 nan 0.000 0.565 190 N N -0.631 118.054 118.700 -0.024 0.000 2.742 190 N HA -0.031 4.710 4.740 0.001 0.000 0.233 190 N C 0.046 175.507 175.510 -0.082 0.000 1.033 190 N CA -0.079 52.959 53.050 -0.021 0.000 0.993 190 N CB 0.536 39.007 38.487 -0.027 0.000 1.544 190 N HN 0.216 nan 8.380 nan 0.000 0.459 191 S N 0.006 115.545 115.700 -0.269 0.000 2.465 191 S HA 0.339 4.810 4.470 0.001 0.000 0.279 191 S C -1.575 172.658 174.600 -0.612 0.000 1.201 191 S CA -0.385 57.631 58.200 -0.307 0.000 1.053 191 S CB -0.117 62.957 63.200 -0.210 0.000 0.953 191 S HN 0.160 nan 8.310 nan 0.000 0.488 192 Y N 2.518 122.562 120.300 -0.428 0.000 2.338 192 Y HA 0.386 4.936 4.550 0.001 0.000 0.333 192 Y C 0.389 176.173 175.900 -0.194 0.000 0.968 192 Y CA -0.678 57.206 58.100 -0.361 0.000 1.123 192 Y CB 2.246 40.281 38.460 -0.708 0.000 1.165 192 Y HN 0.460 nan 8.280 nan 0.000 0.452 193 T N 2.503 117.105 114.554 0.080 0.000 2.824 193 T HA 0.317 4.668 4.350 0.001 0.000 0.282 193 T C -1.291 173.327 174.700 -0.137 0.000 0.993 193 T CA -0.555 61.537 62.100 -0.014 0.000 0.967 193 T CB 1.135 69.963 68.868 -0.066 0.000 0.960 193 T HN 0.719 nan 8.240 nan 0.000 0.441 194 c N 4.322 122.722 118.600 -0.335 0.000 2.294 194 c HA 0.570 5.141 4.570 0.001 0.000 0.319 194 c C 0.134 173.979 174.090 -0.408 0.000 1.164 194 c CA -0.568 55.341 56.329 -0.701 0.000 1.497 194 c CB -1.084 40.973 42.510 -0.756 0.000 2.061 194 c HN 1.013 nan 8.230 nan 0.000 0.438 195 E N 3.471 123.443 120.200 -0.380 0.000 2.231 195 E HA 0.691 5.041 4.350 0.001 0.000 0.277 195 E C -0.572 175.888 176.600 -0.233 0.000 0.999 195 E CA -0.273 55.984 56.400 -0.238 0.000 0.827 195 E CB 1.470 31.065 29.700 -0.175 0.000 1.101 195 E HN 0.876 nan 8.360 nan 0.000 0.393 196 A N 3.196 125.913 122.820 -0.173 0.000 2.357 196 A HA 0.396 4.717 4.320 0.001 0.000 0.295 196 A C -0.864 176.661 177.584 -0.098 0.000 1.121 196 A CA -0.731 51.205 52.037 -0.168 0.000 0.742 196 A CB 1.398 20.279 19.000 -0.198 0.000 1.181 196 A HN 0.550 nan 8.150 nan 0.000 0.454 197 T N 2.556 117.065 114.554 -0.074 0.000 2.753 197 T HA 0.533 4.884 4.350 0.001 0.000 0.297 197 T C -0.502 174.221 174.700 0.037 0.000 0.981 197 T CA 0.149 62.237 62.100 -0.021 0.000 0.956 197 T CB 0.085 68.939 68.868 -0.023 0.000 0.936 197 T HN 0.744 nan 8.240 nan 0.000 0.463 198 H N 0.905 119.931 119.070 -0.073 0.000 2.946 198 H HA 0.432 4.987 4.556 -0.000 0.000 0.365 198 H C 0.816 176.132 175.328 -0.019 0.000 1.197 198 H CA -1.061 54.953 56.048 -0.058 0.000 1.131 198 H CB 1.845 31.556 29.762 -0.085 0.000 1.849 198 H HN 0.397 nan 8.280 nan 0.000 0.555 199 K N 0.062 120.159 120.400 -0.504 0.000 2.211 199 K HA -0.100 4.221 4.320 0.001 0.000 0.203 199 K C 1.188 177.676 176.600 -0.187 0.000 1.050 199 K CA 1.651 57.758 56.287 -0.300 0.000 0.945 199 K CB 0.019 32.333 32.500 -0.310 0.000 0.732 199 K HN 0.758 nan 8.250 nan 0.000 0.451 200 T N -2.348 112.095 114.554 -0.186 0.000 3.072 200 T HA -0.001 4.350 4.350 0.001 0.000 0.266 200 T C 0.839 175.560 174.700 0.035 0.000 1.127 200 T CA 0.239 62.342 62.100 0.006 0.000 1.107 200 T CB 0.171 69.132 68.868 0.155 0.000 0.910 200 T HN -0.022 nan 8.240 nan 0.000 0.513 201 S N 0.398 116.114 115.700 0.026 0.000 2.548 201 S HA 0.496 4.967 4.470 0.001 0.000 0.286 201 S C 0.906 175.508 174.600 0.002 0.000 1.098 201 S CA -0.349 57.864 58.200 0.022 0.000 0.930 201 S CB 1.850 65.070 63.200 0.032 0.000 1.070 201 S HN 0.434 nan 8.310 nan 0.000 0.480 202 T N -0.052 114.501 114.554 -0.001 0.000 3.107 202 T HA 0.270 4.621 4.350 0.001 0.000 0.249 202 T C 0.326 175.021 174.700 -0.008 0.000 1.096 202 T CA 0.114 62.210 62.100 -0.007 0.000 1.012 202 T CB -0.414 68.450 68.868 -0.006 0.000 0.977 202 T HN 0.624 nan 8.240 nan 0.000 0.527 203 S N 0.494 116.189 115.700 -0.007 0.000 2.575 203 S HA 0.635 5.106 4.470 0.001 0.000 0.278 203 S C -3.373 171.217 174.600 -0.015 0.000 1.139 203 S CA -1.602 56.591 58.200 -0.012 0.000 0.954 203 S CB 1.539 64.733 63.200 -0.012 0.000 1.054 203 S HN -0.044 nan 8.310 nan 0.000 0.483 204 P HA 0.170 nan 4.420 nan 0.000 0.265 204 P C -0.782 176.492 177.300 -0.042 0.000 1.187 204 P CA -0.028 63.048 63.100 -0.039 0.000 0.766 204 P CB 0.204 31.871 31.700 -0.055 0.000 0.820 205 I N 2.724 123.264 120.570 -0.050 0.000 2.308 205 I HA 0.134 4.305 4.170 0.001 0.000 0.293 205 I C -0.056 176.012 176.117 -0.081 0.000 1.078 205 I CA -0.414 60.855 61.300 -0.052 0.000 1.292 205 I CB 0.495 38.468 38.000 -0.046 0.000 1.423 205 I HN -0.016 nan 8.210 nan 0.000 0.493 206 V N 7.253 127.124 119.914 -0.071 0.000 2.483 206 V HA 0.491 4.612 4.120 0.001 0.000 0.295 206 V C 0.074 176.122 176.094 -0.076 0.000 1.035 206 V CA -0.715 61.532 62.300 -0.089 0.000 0.896 206 V CB 1.834 33.614 31.823 -0.073 0.000 0.986 206 V HN 0.520 nan 8.190 nan 0.000 0.447 207 K N 2.593 122.937 120.400 -0.094 0.000 2.443 207 K HA 0.717 5.038 4.320 0.001 0.000 0.252 207 K C -0.999 175.583 176.600 -0.029 0.000 0.933 207 K CA -0.374 55.877 56.287 -0.059 0.000 0.792 207 K CB 2.309 34.766 32.500 -0.072 0.000 1.185 207 K HN 0.714 nan 8.250 nan 0.000 0.425 208 S N 1.492 117.204 115.700 0.021 0.000 2.667 208 S HA 0.810 5.280 4.470 0.001 0.000 0.292 208 S C -1.093 173.621 174.600 0.189 0.000 1.126 208 S CA -0.841 57.393 58.200 0.057 0.000 0.881 208 S CB 1.196 64.397 63.200 0.002 0.000 1.132 208 S HN 0.498 nan 8.310 nan 0.000 0.492 209 F N -0.381 119.631 119.950 0.103 0.000 2.631 209 F HA 0.702 5.229 4.527 0.000 0.000 0.308 209 F C -1.211 174.679 175.800 0.150 0.000 1.097 209 F CA -0.876 57.185 58.000 0.102 0.000 0.952 209 F CB 1.190 40.248 39.000 0.096 0.000 1.307 209 F HN 0.433 nan 8.300 nan 0.000 0.450 210 N N 2.302 121.176 118.700 0.290 0.000 2.342 210 N HA 0.407 5.148 4.740 0.001 0.000 0.293 210 N C 0.376 176.063 175.510 0.295 0.000 1.026 210 N CA -0.520 52.638 53.050 0.180 0.000 0.857 210 N CB 2.350 40.895 38.487 0.096 0.000 1.256 210 N HN 0.867 nan 8.380 nan 0.000 0.484 211 R N 1.997 122.658 120.500 0.268 0.000 2.061 211 R HA -0.065 4.275 4.340 0.001 0.000 0.230 211 R C 0.862 177.248 176.300 0.143 0.000 1.140 211 R CA 1.577 57.829 56.100 0.254 0.000 0.940 211 R CB -0.529 29.861 30.300 0.151 0.000 0.839 211 R HN 0.707 nan 8.270 nan 0.000 0.429 212 N N 1.410 120.162 118.700 0.088 0.000 3.254 212 N HA 0.315 5.055 4.740 0.001 0.000 0.308 212 N C -0.274 175.270 175.510 0.057 0.000 1.281 212 N CA 0.706 53.790 53.050 0.056 0.000 1.212 212 N CB -0.153 38.350 38.487 0.028 0.000 1.478 212 N HN 0.504 nan 8.380 nan 0.000 0.548 213 E N 0.000 120.246 120.200 0.076 0.000 2.725 213 E HA 0.000 4.351 4.350 0.001 0.000 0.291 213 E CA 0.000 56.441 56.400 0.068 0.000 0.976 213 E CB 0.000 29.747 29.700 0.079 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440