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 1jfr_1_B DATA FIRST_RESID 3 DATA SEQUENCE NPYERGPAPT NASIEASRGP YATSQTSVSS LVASGFGGGT IYYPTSTADG DATA SEQUENCE TFGAVVISPG FTAYQSSIAW LGPRLASQGF VVFTIDTNTT LDQPDSRGRQ DATA SEQUENCE LLSALDYLTQ RSSVRTRVDA TRLGVMGHSM GGGGSLEAAK SRTSLKAAIP DATA SEQUENCE LTGWNTDKTW PELRTPTLVV GADGDTVAPV ATHSKPFYES LPGSLDKAYL DATA SEQUENCE ELRGASHFTP NTSDTTIAKY SISWLKRFID SDTRYEQFLc PIPRPSLTIA DATA SEQUENCE EYRGTcPHTS 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.403 175.510 -0.179 0.000 1.280 3 N CA 0.000 52.973 53.050 -0.128 0.000 0.885 3 N CB 0.000 38.458 38.487 -0.049 0.000 1.341 4 P HA 0.013 nan 4.420 nan 0.000 0.226 4 P C 0.317 177.464 177.300 -0.254 0.000 1.153 4 P CA 0.921 63.816 63.100 -0.342 0.000 0.777 4 P CB 0.099 31.522 31.700 -0.463 0.000 0.794 5 Y N 0.337 120.620 120.300 -0.028 0.000 2.482 5 Y HA 0.221 4.773 4.550 0.004 0.000 0.270 5 Y C 1.064 176.948 175.900 -0.026 0.000 1.152 5 Y CA -1.142 56.934 58.100 -0.039 0.000 1.292 5 Y CB -0.827 37.623 38.460 -0.018 0.000 1.070 5 Y HN 0.029 nan 8.280 nan 0.000 0.528 6 E N 2.102 122.365 120.200 0.105 0.000 2.415 6 E HA 0.112 4.465 4.350 0.005 0.000 0.263 6 E C -0.025 176.633 176.600 0.098 0.000 0.995 6 E CA 0.189 56.650 56.400 0.103 0.000 0.915 6 E CB 0.517 30.266 29.700 0.081 0.000 0.951 6 E HN 0.031 nan 8.360 nan 0.000 0.449 7 R N 1.327 121.906 120.500 0.132 0.000 2.628 7 R HA 0.562 4.905 4.340 0.005 0.000 0.288 7 R C -0.016 176.433 176.300 0.248 0.000 0.980 7 R CA -0.377 55.842 56.100 0.197 0.000 0.891 7 R CB 1.829 32.262 30.300 0.223 0.000 1.188 7 R HN 0.830 nan 8.270 nan 0.000 0.450 8 G N 3.168 112.112 108.800 0.240 0.000 2.781 8 G HA2 -0.179 3.784 3.960 0.005 0.000 0.683 8 G HA3 -0.179 3.784 3.960 0.005 0.000 0.683 8 G C -2.445 172.523 174.900 0.113 0.000 1.390 8 G CA -0.926 44.267 45.100 0.154 0.000 0.850 8 G HN 0.467 nan 8.290 nan 0.000 0.557 9 P HA 0.580 nan 4.420 nan 0.000 0.279 9 P C 0.341 177.675 177.300 0.057 0.000 1.282 9 P CA 0.296 63.425 63.100 0.048 0.000 0.788 9 P CB 0.388 32.100 31.700 0.020 0.000 1.139 10 A N 1.647 124.479 122.820 0.021 0.000 2.548 10 A HA 0.277 4.600 4.320 0.005 0.000 0.247 10 A C -1.575 175.998 177.584 -0.018 0.000 1.067 10 A CA -0.603 51.426 52.037 -0.014 0.000 0.757 10 A CB -1.492 17.494 19.000 -0.024 0.000 0.996 10 A HN 0.443 nan 8.150 nan 0.000 0.504 11 P HA 0.420 nan 4.420 nan 0.000 0.276 11 P C -0.163 177.191 177.300 0.090 0.000 1.252 11 P CA -0.085 62.988 63.100 -0.044 0.000 0.802 11 P CB 1.209 32.703 31.700 -0.343 0.000 1.035 12 T N -0.186 114.439 114.554 0.118 0.000 2.864 12 T HA 0.159 4.512 4.350 0.005 0.000 0.299 12 T C 1.157 175.887 174.700 0.050 0.000 1.166 12 T CA -0.585 61.602 62.100 0.144 0.000 1.007 12 T CB 1.183 70.083 68.868 0.054 0.000 1.219 12 T HN 0.411 nan 8.240 nan 0.000 0.506 13 N N 0.739 119.490 118.700 0.086 0.000 2.149 13 N HA -0.153 4.590 4.740 0.005 0.000 0.188 13 N C 1.857 177.306 175.510 -0.101 0.000 1.019 13 N CA 1.511 54.522 53.050 -0.065 0.000 0.857 13 N CB -0.067 38.442 38.487 0.036 0.000 0.997 13 N HN 0.618 nan 8.380 nan 0.000 0.426 14 A N 0.582 123.380 122.820 -0.037 0.000 1.933 14 A HA -0.136 4.188 4.320 0.005 0.000 0.218 14 A C 2.371 179.932 177.584 -0.038 0.000 1.175 14 A CA 2.053 54.072 52.037 -0.031 0.000 0.628 14 A CB -0.728 18.267 19.000 -0.008 0.000 0.814 14 A HN 0.581 nan 8.150 nan 0.000 0.444 15 S N 0.437 116.115 115.700 -0.037 0.000 2.428 15 S HA -0.083 4.390 4.470 0.005 0.000 0.230 15 S C 1.769 176.354 174.600 -0.025 0.000 1.014 15 S CA 1.094 59.287 58.200 -0.011 0.000 0.957 15 S CB -0.806 62.408 63.200 0.023 0.000 0.784 15 S HN 0.821 nan 8.310 nan 0.000 0.499 16 I N -1.334 119.167 120.570 -0.115 0.000 3.226 16 I HA 0.268 4.441 4.170 0.005 0.000 0.277 16 I C 1.857 177.909 176.117 -0.109 0.000 1.243 16 I CA 0.592 61.814 61.300 -0.130 0.000 1.459 16 I CB -0.283 37.515 38.000 -0.336 0.000 1.093 16 I HN 0.118 nan 8.210 nan 0.000 0.453 17 E N 2.186 122.326 120.200 -0.100 0.000 2.447 17 E HA 0.256 4.609 4.350 0.005 0.000 0.195 17 E C 1.146 177.736 176.600 -0.017 0.000 1.028 17 E CA 0.056 56.421 56.400 -0.059 0.000 0.876 17 E CB 0.311 29.976 29.700 -0.060 0.000 0.885 17 E HN 0.593 nan 8.360 nan 0.000 0.500 18 A N 0.926 123.740 122.820 -0.010 0.000 2.483 18 A HA 0.019 4.342 4.320 0.005 0.000 0.238 18 A C 1.369 178.969 177.584 0.027 0.000 1.070 18 A CA 0.138 52.180 52.037 0.008 0.000 0.770 18 A CB 0.774 19.781 19.000 0.012 0.000 1.008 18 A HN 0.076 nan 8.150 nan 0.000 0.497 19 S N 0.421 116.138 115.700 0.027 0.000 2.368 19 S HA -0.044 4.429 4.470 0.005 0.000 0.225 19 S C 0.889 175.517 174.600 0.048 0.000 1.030 19 S CA 1.093 59.318 58.200 0.043 0.000 0.999 19 S CB -0.219 62.998 63.200 0.029 0.000 0.844 19 S HN 0.639 nan 8.310 nan 0.000 0.459 20 R N 0.252 120.774 120.500 0.036 0.000 2.621 20 R HA 0.504 4.847 4.340 0.005 0.000 0.292 20 R C 0.367 176.692 176.300 0.042 0.000 0.969 20 R CA -0.335 55.787 56.100 0.038 0.000 0.887 20 R CB 1.185 31.502 30.300 0.029 0.000 1.180 20 R HN 0.298 nan 8.270 nan 0.000 0.450 21 G N 1.914 110.750 108.800 0.060 0.000 2.508 21 G HA2 0.235 4.199 3.960 0.005 0.000 0.278 21 G HA3 0.235 4.199 3.960 0.005 0.000 0.278 21 G C -1.497 173.433 174.900 0.049 0.000 1.389 21 G CA -0.592 44.553 45.100 0.074 0.000 1.050 21 G HN 0.307 nan 8.290 nan 0.000 0.522 22 P HA 0.044 nan 4.420 nan 0.000 0.227 22 P C -0.346 176.875 177.300 -0.132 0.000 1.161 22 P CA 0.507 63.554 63.100 -0.089 0.000 0.788 22 P CB 0.167 31.755 31.700 -0.187 0.000 0.822 23 Y N 1.130 121.423 120.300 -0.013 0.000 2.335 23 Y HA 0.379 4.933 4.550 0.006 0.000 0.331 23 Y C 1.320 177.197 175.900 -0.039 0.000 1.094 23 Y CA -0.915 57.168 58.100 -0.029 0.000 1.253 23 Y CB 0.276 38.686 38.460 -0.084 0.000 1.203 23 Y HN -0.044 nan 8.280 nan 0.000 0.508 24 A N 2.736 125.618 122.820 0.103 0.000 2.462 24 A HA 0.460 4.783 4.320 0.005 0.000 0.243 24 A C 0.344 177.940 177.584 0.019 0.000 1.076 24 A CA 0.019 52.084 52.037 0.046 0.000 0.773 24 A CB -0.197 18.820 19.000 0.029 0.000 1.010 24 A HN 0.758 nan 8.150 nan 0.000 0.493 25 T N -0.426 114.109 114.554 -0.032 0.000 2.924 25 T HA 0.784 5.137 4.350 0.005 0.000 0.291 25 T C -0.063 174.516 174.700 -0.201 0.000 1.045 25 T CA -0.526 61.503 62.100 -0.119 0.000 1.015 25 T CB 1.599 70.431 68.868 -0.060 0.000 1.103 25 T HN 0.588 nan 8.240 nan 0.000 0.496 26 S N 0.643 116.060 115.700 -0.471 0.000 2.715 26 S HA 0.765 5.238 4.470 0.005 0.000 0.307 26 S C -1.121 173.119 174.600 -0.599 0.000 1.119 26 S CA -1.062 56.812 58.200 -0.545 0.000 0.937 26 S CB 1.672 64.458 63.200 -0.690 0.000 1.150 26 S HN 1.019 nan 8.310 nan 0.000 0.521 27 Q N -0.575 119.019 119.800 -0.343 0.000 2.418 27 Q HA 0.765 5.108 4.340 0.005 0.000 0.282 27 Q C -1.485 174.485 176.000 -0.050 0.000 1.044 27 Q CA -0.798 54.858 55.803 -0.245 0.000 0.813 27 Q CB 2.051 30.560 28.738 -0.382 0.000 1.428 27 Q HN 0.487 nan 8.270 nan 0.000 0.402 28 T N 0.434 114.985 114.554 -0.004 0.000 2.933 28 T HA 0.516 4.869 4.350 0.005 0.000 0.305 28 T C -1.111 173.575 174.700 -0.024 0.000 1.092 28 T CA -0.360 61.754 62.100 0.024 0.000 1.008 28 T CB 2.008 70.930 68.868 0.090 0.000 1.102 28 T HN 0.584 nan 8.240 nan 0.000 0.469 29 S N 1.872 117.570 115.700 -0.002 0.000 2.585 29 S HA 0.643 5.116 4.470 0.005 0.000 0.277 29 S C -0.533 174.097 174.600 0.051 0.000 1.241 29 S CA -0.601 57.612 58.200 0.023 0.000 1.041 29 S CB 1.255 64.465 63.200 0.016 0.000 0.987 29 S HN 0.587 nan 8.310 nan 0.000 0.512 30 V N 2.849 122.821 119.914 0.097 0.000 2.350 30 V HA 0.348 4.471 4.120 0.005 0.000 0.285 30 V C 0.433 176.533 176.094 0.010 0.000 1.014 30 V CA -0.659 61.689 62.300 0.080 0.000 0.831 30 V CB 1.477 33.403 31.823 0.172 0.000 1.000 30 V HN 0.906 nan 8.190 nan 0.000 0.433 31 S N 3.398 119.077 115.700 -0.035 0.000 2.573 31 S HA 0.050 4.523 4.470 0.005 0.000 0.277 31 S C 1.645 176.157 174.600 -0.147 0.000 1.346 31 S CA 0.226 58.387 58.200 -0.065 0.000 1.034 31 S CB 0.988 64.158 63.200 -0.050 0.000 0.879 31 S HN 1.088 nan 8.310 nan 0.000 0.528 32 S N 4.417 120.036 115.700 -0.135 0.000 2.474 32 S HA -0.024 4.449 4.470 0.005 0.000 0.235 32 S C 1.714 176.205 174.600 -0.182 0.000 0.997 32 S CA 0.642 58.725 58.200 -0.195 0.000 0.949 32 S CB -0.565 62.560 63.200 -0.125 0.000 0.766 32 S HN 0.715 nan 8.310 nan 0.000 0.517 33 L N 0.527 121.676 121.223 -0.124 0.000 2.156 33 L HA 0.102 4.445 4.340 0.005 0.000 0.208 33 L C 2.604 179.409 176.870 -0.109 0.000 1.095 33 L CA 0.837 55.619 54.840 -0.097 0.000 0.770 33 L CB -0.392 41.632 42.059 -0.059 0.000 0.914 33 L HN 0.361 nan 8.230 nan 0.000 0.439 34 V N -0.267 119.566 119.914 -0.134 0.000 3.307 34 V HA 0.277 4.400 4.120 0.005 0.000 0.253 34 V C 1.293 177.246 176.094 -0.234 0.000 1.149 34 V CA 0.229 62.461 62.300 -0.113 0.000 1.112 34 V CB 0.220 32.020 31.823 -0.037 0.000 0.777 34 V HN 0.249 nan 8.190 nan 0.000 0.464 35 A N 0.805 123.354 122.820 -0.452 0.000 2.491 35 A HA 0.456 4.779 4.320 0.005 0.000 0.261 35 A C 0.501 177.781 177.584 -0.507 0.000 1.101 35 A CA 0.424 51.976 52.037 -0.809 0.000 0.772 35 A CB -0.094 18.003 19.000 -1.504 0.000 1.043 35 A HN 0.460 nan 8.150 nan 0.000 0.501 36 S N 1.766 117.343 115.700 -0.205 0.000 2.430 36 S HA 0.519 4.992 4.470 0.005 0.000 0.289 36 S C 1.226 175.877 174.600 0.084 0.000 1.143 36 S CA 0.462 58.647 58.200 -0.024 0.000 1.067 36 S CB 0.804 64.059 63.200 0.092 0.000 0.964 36 S HN 2.045 nan 8.310 nan 0.000 0.485 37 G N 2.420 111.243 108.800 0.039 0.000 2.175 37 G HA2 -0.211 3.752 3.960 0.005 0.000 0.244 37 G HA3 -0.211 3.752 3.960 0.005 0.000 0.244 37 G C -0.182 174.866 174.900 0.248 0.000 0.982 37 G CA 0.415 45.600 45.100 0.141 0.000 0.641 37 G HN 0.971 nan 8.290 nan 0.000 0.527 38 F N -3.595 116.326 119.950 -0.050 0.000 2.779 38 F HA 0.698 5.228 4.527 0.005 0.000 0.316 38 F C 0.616 176.369 175.800 -0.078 0.000 1.164 38 F CA -0.950 57.006 58.000 -0.073 0.000 0.924 38 F CB 0.669 39.604 39.000 -0.108 0.000 1.348 38 F HN 0.353 nan 8.300 nan 0.000 0.467 39 G N -0.061 108.707 108.800 -0.053 0.000 3.383 39 G HA2 0.512 4.475 3.960 0.005 0.000 0.251 39 G HA3 0.512 4.475 3.960 0.005 0.000 0.251 39 G C 0.467 175.265 174.900 -0.171 0.000 1.203 39 G CA 0.157 45.180 45.100 -0.128 0.000 0.852 39 G HN 1.787 nan 8.290 nan 0.000 0.531 40 G N -1.690 106.885 108.800 -0.376 0.000 2.685 40 G HA2 0.466 4.429 3.960 0.005 0.000 0.387 40 G HA3 0.466 4.429 3.960 0.005 0.000 0.387 40 G C 0.151 175.165 174.900 0.191 0.000 1.324 40 G CA -0.273 44.735 45.100 -0.155 0.000 0.878 40 G HN 1.774 nan 8.290 nan 0.000 0.527 41 G N -2.850 106.121 108.800 0.284 0.000 2.325 41 G HA2 0.756 4.719 3.960 0.005 0.000 0.295 41 G HA3 0.756 4.719 3.960 0.005 0.000 0.295 41 G C -0.933 174.206 174.900 0.397 0.000 1.274 41 G CA 0.802 46.102 45.100 0.335 0.000 0.857 41 G HN 1.653 nan 8.290 nan 0.000 0.499 42 T N 0.735 115.528 114.554 0.398 0.000 2.848 42 T HA 0.618 4.971 4.350 0.005 0.000 0.285 42 T C -0.307 174.479 174.700 0.143 0.000 0.995 42 T CA -0.182 62.003 62.100 0.142 0.000 0.970 42 T CB 1.314 70.156 68.868 -0.043 0.000 0.976 42 T HN 0.497 nan 8.240 nan 0.000 0.441 43 I N 3.381 123.898 120.570 -0.089 0.000 2.321 43 I HA 0.383 4.556 4.170 0.005 0.000 0.291 43 I C -0.936 175.125 176.117 -0.094 0.000 0.998 43 I CA -0.885 60.371 61.300 -0.074 0.000 1.227 43 I CB 0.812 38.674 38.000 -0.230 0.000 1.368 43 I HN 0.581 nan 8.210 nan 0.000 0.466 44 Y N 6.646 127.036 120.300 0.150 0.000 2.341 44 Y HA 0.546 5.100 4.550 0.006 0.000 0.337 44 Y C -0.366 175.603 175.900 0.116 0.000 1.014 44 Y CA -0.706 57.435 58.100 0.069 0.000 1.111 44 Y CB 1.137 39.607 38.460 0.017 0.000 1.194 44 Y HN 0.441 nan 8.280 nan 0.000 0.462 45 Y N 0.733 121.065 120.300 0.053 0.000 2.552 45 Y HA 0.685 5.238 4.550 0.005 0.000 0.337 45 Y C -3.457 172.378 175.900 -0.109 0.000 1.094 45 Y CA -3.992 54.070 58.100 -0.063 0.000 1.028 45 Y CB 1.050 39.472 38.460 -0.062 0.000 1.321 45 Y HN 0.276 nan 8.280 nan 0.000 0.456 46 P HA 0.112 nan 4.420 nan 0.000 0.267 46 P C 0.530 177.856 177.300 0.043 0.000 1.209 46 P CA 0.344 63.320 63.100 -0.207 0.000 0.763 46 P CB 1.168 32.440 31.700 -0.714 0.000 0.816 47 T N 0.454 115.027 114.554 0.031 0.000 2.746 47 T HA -0.108 4.245 4.350 0.005 0.000 0.267 47 T C 1.028 175.839 174.700 0.186 0.000 1.039 47 T CA 1.189 63.349 62.100 0.100 0.000 1.142 47 T CB -0.177 68.714 68.868 0.038 0.000 0.866 47 T HN 0.443 nan 8.240 nan 0.000 0.444 48 S N 1.640 117.470 115.700 0.215 0.000 2.549 48 S HA 0.153 4.626 4.470 0.005 0.000 0.279 48 S C 1.222 175.993 174.600 0.283 0.000 1.321 48 S CA -0.125 58.219 58.200 0.240 0.000 1.054 48 S CB 0.671 64.047 63.200 0.293 0.000 0.899 48 S HN 0.521 nan 8.310 nan 0.000 0.497 49 T N 2.021 116.690 114.554 0.191 0.000 3.085 49 T HA 0.394 4.747 4.350 0.005 0.000 0.264 49 T C 1.492 176.243 174.700 0.086 0.000 1.019 49 T CA 0.168 62.353 62.100 0.141 0.000 0.910 49 T CB 0.136 69.057 68.868 0.089 0.000 1.059 49 T HN 0.590 nan 8.240 nan 0.000 0.542 50 A N 2.189 125.077 122.820 0.114 0.000 1.930 50 A HA -0.021 4.302 4.320 0.005 0.000 0.217 50 A C 1.911 179.526 177.584 0.053 0.000 1.175 50 A CA 1.354 53.437 52.037 0.077 0.000 0.627 50 A CB -0.455 18.597 19.000 0.087 0.000 0.815 50 A HN 0.431 nan 8.150 nan 0.000 0.443 51 D N -1.289 119.156 120.400 0.075 0.000 2.340 51 D HA 0.383 5.026 4.640 0.005 0.000 0.220 51 D C 1.093 177.300 176.300 -0.155 0.000 1.039 51 D CA 1.298 55.303 54.000 0.008 0.000 0.866 51 D CB 0.424 41.306 40.800 0.137 0.000 0.913 51 D HN 0.627 nan 8.370 nan 0.000 0.523 52 G N 0.063 108.742 108.800 -0.201 0.000 2.409 52 G HA2 -0.097 3.866 3.960 0.005 0.000 0.421 52 G HA3 -0.097 3.866 3.960 0.005 0.000 0.421 52 G C 0.002 174.616 174.900 -0.477 0.000 1.259 52 G CA -0.379 44.569 45.100 -0.253 0.000 1.011 52 G HN 0.209 nan 8.290 nan 0.000 0.497 53 T N -1.687 112.644 114.554 -0.371 0.000 2.847 53 T HA 0.753 5.106 4.350 0.005 0.000 0.279 53 T C -0.250 174.112 174.700 -0.563 0.000 0.984 53 T CA -0.200 61.697 62.100 -0.339 0.000 0.988 53 T CB 1.395 70.189 68.868 -0.123 0.000 1.040 53 T HN 0.842 nan 8.240 nan 0.000 0.528 54 F N -0.771 119.133 119.950 -0.076 0.000 2.579 54 F HA 0.656 5.186 4.527 0.004 0.000 0.324 54 F C 1.081 176.846 175.800 -0.060 0.000 1.058 54 F CA -0.959 56.974 58.000 -0.113 0.000 0.944 54 F CB 1.532 40.435 39.000 -0.162 0.000 1.245 54 F HN 0.974 nan 8.300 nan 0.000 0.477 55 G N 0.104 109.006 108.800 0.170 0.000 2.634 55 G HA2 0.537 4.500 3.960 0.005 0.000 0.255 55 G HA3 0.537 4.500 3.960 0.005 0.000 0.255 55 G C -1.279 173.770 174.900 0.247 0.000 1.205 55 G CA -0.169 45.029 45.100 0.163 0.000 0.884 55 G HN 0.875 nan 8.290 nan 0.000 0.549 56 A N -0.773 122.144 122.820 0.162 0.000 2.435 56 A HA 0.747 5.070 4.320 0.005 0.000 0.304 56 A C -1.012 176.621 177.584 0.082 0.000 1.064 56 A CA -0.505 51.614 52.037 0.138 0.000 0.727 56 A CB 2.146 21.205 19.000 0.098 0.000 1.284 56 A HN 1.093 nan 8.150 nan 0.000 0.415 57 V N 1.240 121.193 119.914 0.064 0.000 2.709 57 V HA 0.652 4.775 4.120 0.005 0.000 0.308 57 V C -0.570 175.548 176.094 0.040 0.000 1.062 57 V CA -0.671 61.629 62.300 -0.000 0.000 0.901 57 V CB 1.633 33.395 31.823 -0.102 0.000 1.003 57 V HN 0.981 nan 8.190 nan 0.000 0.425 58 V N 6.249 126.164 119.914 0.001 0.000 2.513 58 V HA 0.679 4.802 4.120 0.005 0.000 0.299 58 V C -0.745 175.300 176.094 -0.081 0.000 1.035 58 V CA -0.374 61.910 62.300 -0.026 0.000 0.889 58 V CB 1.677 33.441 31.823 -0.098 0.000 0.988 58 V HN 0.751 nan 8.190 nan 0.000 0.440 59 I N 5.543 126.058 120.570 -0.092 0.000 2.465 59 I HA 0.484 4.657 4.170 0.005 0.000 0.291 59 I C -0.212 175.850 176.117 -0.092 0.000 1.014 59 I CA -0.370 60.876 61.300 -0.091 0.000 1.093 59 I CB 2.073 40.017 38.000 -0.092 0.000 1.267 59 I HN 0.640 nan 8.210 nan 0.000 0.431 60 S N 7.325 122.982 115.700 -0.072 0.000 2.501 60 S HA 0.672 5.145 4.470 0.005 0.000 0.301 60 S C -2.544 172.055 174.600 -0.001 0.000 1.096 60 S CA -1.542 56.628 58.200 -0.051 0.000 1.063 60 S CB 1.619 64.785 63.200 -0.056 0.000 1.042 60 S HN 0.313 nan 8.310 nan 0.000 0.494 61 P HA 0.393 nan 4.420 nan 0.000 0.279 61 P C 0.156 177.486 177.300 0.049 0.000 1.282 61 P CA -0.280 62.857 63.100 0.062 0.000 0.788 61 P CB 0.170 31.896 31.700 0.043 0.000 1.139 62 G N -1.271 107.580 108.800 0.084 0.000 2.642 62 G HA2 0.388 4.351 3.960 0.005 0.000 0.291 62 G HA3 0.388 4.351 3.960 0.005 0.000 0.291 62 G C -1.067 173.859 174.900 0.044 0.000 1.345 62 G CA -0.705 44.419 45.100 0.039 0.000 1.043 62 G HN 0.356 nan 8.290 nan 0.000 0.528 63 F N 1.640 121.524 119.950 -0.111 0.000 2.612 63 F HA 0.190 4.720 4.527 0.005 0.000 0.389 63 F C 1.886 177.632 175.800 -0.091 0.000 1.055 63 F CA 1.331 59.250 58.000 -0.136 0.000 1.232 63 F CB 0.106 38.976 39.000 -0.216 0.000 1.044 63 F HN 0.967 nan 8.300 nan 0.000 0.560 64 T N 1.813 115.971 114.554 -0.660 0.000 5.060 64 T HA -0.227 4.126 4.350 0.005 0.000 0.309 64 T C -0.240 174.258 174.700 -0.337 0.000 1.248 64 T CA 0.508 62.300 62.100 -0.512 0.000 2.322 64 T CB -2.374 66.287 68.868 -0.345 0.000 1.982 64 T HN 1.465 nan 8.240 nan 0.000 0.955 65 A N -0.185 122.447 122.820 -0.314 0.000 2.354 65 A HA 0.877 5.200 4.320 0.005 0.000 0.321 65 A C -0.419 176.926 177.584 -0.399 0.000 1.125 65 A CA -1.152 50.769 52.037 -0.193 0.000 0.799 65 A CB 1.086 20.115 19.000 0.049 0.000 1.293 65 A HN 0.481 nan 8.150 nan 0.000 0.452 66 Y N -0.793 119.525 120.300 0.031 0.000 2.730 66 Y HA 0.345 4.898 4.550 0.005 0.000 0.325 66 Y C 1.742 177.671 175.900 0.048 0.000 1.132 66 Y CA -0.501 57.615 58.100 0.027 0.000 1.206 66 Y CB 0.866 39.337 38.460 0.019 0.000 1.390 66 Y HN 0.764 nan 8.280 nan 0.000 0.555 67 Q N 0.145 120.089 119.800 0.240 0.000 2.197 67 Q HA -0.189 4.154 4.340 0.005 0.000 0.207 67 Q C 2.099 178.194 176.000 0.159 0.000 0.984 67 Q CA 2.061 57.963 55.803 0.166 0.000 0.869 67 Q CB -0.216 28.620 28.738 0.163 0.000 0.906 67 Q HN 0.808 nan 8.270 nan 0.000 0.426 68 S N -0.257 115.544 115.700 0.169 0.000 2.420 68 S HA -0.148 4.325 4.470 0.005 0.000 0.237 68 S C 1.943 176.634 174.600 0.151 0.000 1.023 68 S CA 1.430 59.715 58.200 0.143 0.000 0.991 68 S CB -0.231 63.036 63.200 0.111 0.000 0.792 68 S HN 0.148 nan 8.310 nan 0.000 0.488 69 S N 1.785 117.580 115.700 0.160 0.000 2.447 69 S HA 0.175 4.648 4.470 0.005 0.000 0.233 69 S C 1.576 176.268 174.600 0.153 0.000 1.006 69 S CA 1.152 59.445 58.200 0.155 0.000 0.957 69 S CB -0.468 62.831 63.200 0.165 0.000 0.773 69 S HN 0.868 nan 8.310 nan 0.000 0.507 70 I N -2.659 117.977 120.570 0.110 0.000 4.240 70 I HA 0.513 4.686 4.170 0.005 0.000 0.331 70 I C 1.662 177.732 176.117 -0.078 0.000 1.381 70 I CA -0.070 61.228 61.300 -0.002 0.000 1.136 70 I CB -0.048 37.926 38.000 -0.042 0.000 1.137 70 I HN 0.047 nan 8.210 nan 0.000 0.411 71 A N 2.918 125.774 122.820 0.060 0.000 2.024 71 A HA -0.177 4.146 4.320 0.005 0.000 0.220 71 A C 2.070 179.629 177.584 -0.041 0.000 1.164 71 A CA 1.777 53.844 52.037 0.049 0.000 0.643 71 A CB -1.029 18.060 19.000 0.147 0.000 0.806 71 A HN 0.873 nan 8.150 nan 0.000 0.451 72 W N -0.136 121.122 121.300 -0.069 0.000 2.392 72 W HA -0.061 4.601 4.660 0.003 0.000 0.279 72 W C 1.075 177.511 176.519 -0.139 0.000 1.225 72 W CA 0.864 58.152 57.345 -0.094 0.000 1.233 72 W CB -1.039 28.384 29.460 -0.063 0.000 1.122 72 W HN 0.260 nan 8.180 nan 0.000 0.561 73 L N 1.596 122.264 121.223 -0.926 0.000 2.291 73 L HA 0.032 4.375 4.340 0.005 0.000 0.214 73 L C 2.922 179.465 176.870 -0.544 0.000 1.120 73 L CA 1.195 55.489 54.840 -0.911 0.000 0.799 73 L CB -1.187 40.318 42.059 -0.923 0.000 0.925 73 L HN 0.061 nan 8.230 nan 0.000 0.446 74 G N 1.199 109.627 108.800 -0.620 0.000 2.552 74 G HA2 -0.202 3.761 3.960 0.005 0.000 0.216 74 G HA3 -0.202 3.761 3.960 0.005 0.000 0.216 74 G C -0.776 173.673 174.900 -0.752 0.000 1.240 74 G CA 0.809 45.315 45.100 -0.991 0.000 0.796 74 G HN 0.292 nan 8.290 nan 0.000 0.568 75 P HA 0.013 nan 4.420 nan 0.000 0.217 75 P C 1.781 179.010 177.300 -0.119 0.000 1.151 75 P CA 1.059 64.014 63.100 -0.242 0.000 0.828 75 P CB -0.009 31.621 31.700 -0.118 0.000 0.788 76 R N -0.097 120.332 120.500 -0.118 0.000 2.073 76 R HA -0.063 4.280 4.340 0.005 0.000 0.234 76 R C 2.216 178.497 176.300 -0.033 0.000 1.134 76 R CA 1.465 57.547 56.100 -0.030 0.000 0.952 76 R CB -1.082 29.234 30.300 0.025 0.000 0.850 76 R HN 0.117 nan 8.270 nan 0.000 0.433 77 L N -0.629 120.535 121.223 -0.098 0.000 2.095 77 L HA 0.084 4.427 4.340 0.005 0.000 0.204 77 L C 2.556 179.479 176.870 0.089 0.000 1.080 77 L CA 0.931 55.757 54.840 -0.024 0.000 0.759 77 L CB -0.517 41.459 42.059 -0.138 0.000 0.914 77 L HN 0.319 nan 8.230 nan 0.000 0.439 78 A N 0.366 123.192 122.820 0.011 0.000 1.972 78 A HA -0.196 4.127 4.320 0.005 0.000 0.219 78 A C 2.453 180.014 177.584 -0.038 0.000 1.169 78 A CA 1.816 53.862 52.037 0.016 0.000 0.635 78 A CB -0.616 18.400 19.000 0.026 0.000 0.810 78 A HN 0.518 nan 8.150 nan 0.000 0.446 79 S N -0.892 114.815 115.700 0.011 0.000 2.507 79 S HA -0.104 4.369 4.470 0.005 0.000 0.235 79 S C 1.467 176.150 174.600 0.140 0.000 0.988 79 S CA 0.980 59.218 58.200 0.063 0.000 0.944 79 S CB -0.222 63.011 63.200 0.056 0.000 0.762 79 S HN 0.588 nan 8.310 nan 0.000 0.526 80 Q N 0.892 120.762 119.800 0.115 0.000 2.403 80 Q HA 0.248 4.591 4.340 0.005 0.000 0.203 80 Q C 0.929 176.906 176.000 -0.039 0.000 0.932 80 Q CA 0.634 56.525 55.803 0.147 0.000 0.945 80 Q CB 0.461 29.318 28.738 0.198 0.000 1.045 80 Q HN 0.822 nan 8.270 nan 0.000 0.511 81 G N 0.793 109.379 108.800 -0.358 0.000 2.618 81 G HA2 -0.138 3.825 3.960 0.005 0.000 0.180 81 G HA3 -0.138 3.825 3.960 0.005 0.000 0.180 81 G C -0.714 173.532 174.900 -1.091 0.000 1.092 81 G CA -0.663 43.878 45.100 -0.931 0.000 0.856 81 G HN 0.113 nan 8.290 nan 0.000 0.496 82 F N -1.185 118.516 119.950 -0.415 0.000 2.613 82 F HA 0.655 5.184 4.527 0.003 0.000 0.310 82 F C 0.264 175.949 175.800 -0.192 0.000 1.085 82 F CA -1.212 56.669 58.000 -0.200 0.000 0.945 82 F CB 2.121 41.066 39.000 -0.091 0.000 1.298 82 F HN 0.052 nan 8.300 nan 0.000 0.455 83 V N 3.347 123.346 119.914 0.141 0.000 2.406 83 V HA 0.516 4.639 4.120 0.005 0.000 0.272 83 V C -0.555 175.640 176.094 0.167 0.000 1.043 83 V CA -0.593 61.783 62.300 0.127 0.000 0.915 83 V CB 1.258 33.142 31.823 0.102 0.000 0.988 83 V HN 0.504 nan 8.190 nan 0.000 0.466 84 V N 6.032 126.067 119.914 0.202 0.000 2.487 84 V HA 0.464 4.587 4.120 0.005 0.000 0.298 84 V C -0.737 175.566 176.094 0.349 0.000 1.028 84 V CA -0.587 61.836 62.300 0.205 0.000 0.860 84 V CB 1.822 33.716 31.823 0.118 0.000 0.991 84 V HN 0.677 nan 8.190 nan 0.000 0.427 85 F N 4.965 124.977 119.950 0.103 0.000 2.382 85 F HA 0.557 5.087 4.527 0.005 0.000 0.361 85 F C 0.479 176.332 175.800 0.089 0.000 1.109 85 F CA -1.289 56.777 58.000 0.110 0.000 1.031 85 F CB 1.438 40.471 39.000 0.054 0.000 1.234 85 F HN 0.591 nan 8.300 nan 0.000 0.445 86 T N 5.968 120.740 114.554 0.363 0.000 2.743 86 T HA 0.658 5.011 4.350 0.005 0.000 0.293 86 T C 0.094 174.811 174.700 0.027 0.000 0.945 86 T CA -0.570 61.614 62.100 0.140 0.000 1.030 86 T CB 0.690 69.684 68.868 0.209 0.000 0.912 86 T HN 0.564 nan 8.240 nan 0.000 0.483 87 I N -0.499 119.997 120.570 -0.123 0.000 2.863 87 I HA 0.707 4.880 4.170 0.005 0.000 0.311 87 I C -0.832 175.288 176.117 0.005 0.000 1.026 87 I CA -1.146 60.072 61.300 -0.137 0.000 1.077 87 I CB 1.803 39.615 38.000 -0.312 0.000 1.262 87 I HN 0.356 nan 8.210 nan 0.000 0.461 88 D N 2.684 123.125 120.400 0.067 0.000 2.181 88 D HA 0.332 4.975 4.640 0.005 0.000 0.248 88 D C -0.122 176.213 176.300 0.058 0.000 1.020 88 D CA 0.006 54.050 54.000 0.073 0.000 0.891 88 D CB 2.255 43.127 40.800 0.121 0.000 1.187 88 D HN 0.783 nan 8.370 nan 0.000 0.443 89 T N -0.514 114.045 114.554 0.008 0.000 2.847 89 T HA 0.167 4.520 4.350 0.005 0.000 0.279 89 T C 1.307 176.008 174.700 0.002 0.000 0.984 89 T CA -0.708 61.398 62.100 0.010 0.000 0.988 89 T CB 0.870 69.722 68.868 -0.026 0.000 1.040 89 T HN 0.114 nan 8.240 nan 0.000 0.528 90 N N 1.058 119.763 118.700 0.009 0.000 2.069 90 N HA -0.051 4.692 4.740 0.005 0.000 0.191 90 N C 1.146 176.645 175.510 -0.020 0.000 1.031 90 N CA 1.813 54.858 53.050 -0.007 0.000 0.852 90 N CB -0.502 37.986 38.487 0.001 0.000 1.018 90 N HN 0.960 nan 8.380 nan 0.000 0.423 91 T N -3.942 110.590 114.554 -0.036 0.000 2.901 91 T HA 0.323 4.676 4.350 0.005 0.000 0.293 91 T C 0.929 175.547 174.700 -0.136 0.000 1.084 91 T CA -0.439 61.622 62.100 -0.065 0.000 1.008 91 T CB 1.705 70.541 68.868 -0.052 0.000 1.170 91 T HN 0.122 nan 8.240 nan 0.000 0.509 92 T N -0.080 114.338 114.554 -0.226 0.000 3.148 92 T HA 0.116 4.469 4.350 0.005 0.000 0.253 92 T C 1.194 175.625 174.700 -0.449 0.000 1.134 92 T CA -0.011 61.859 62.100 -0.383 0.000 1.051 92 T CB -0.298 68.245 68.868 -0.541 0.000 0.959 92 T HN 0.419 nan 8.240 nan 0.000 0.525 93 L N 1.265 122.310 121.223 -0.296 0.000 2.667 93 L HA 0.378 4.721 4.340 0.005 0.000 0.232 93 L C 0.001 176.914 176.870 0.073 0.000 1.138 93 L CA -0.134 54.589 54.840 -0.196 0.000 0.921 93 L CB -1.038 40.981 42.059 -0.067 0.000 1.180 93 L HN 0.219 nan 8.230 nan 0.000 0.487 94 D N 1.047 121.457 120.400 0.018 0.000 2.443 94 D HA 0.097 4.740 4.640 0.005 0.000 0.239 94 D C 0.884 177.255 176.300 0.117 0.000 1.136 94 D CA 0.271 54.308 54.000 0.061 0.000 0.879 94 D CB 1.132 41.949 40.800 0.027 0.000 1.195 94 D HN 0.041 nan 8.370 nan 0.000 0.443 95 Q N 1.818 121.684 119.800 0.110 0.000 2.316 95 Q HA 0.170 4.513 4.340 0.005 0.000 0.215 95 Q C -1.482 174.594 176.000 0.126 0.000 1.020 95 Q CA -1.520 54.358 55.803 0.125 0.000 0.970 95 Q CB -0.119 28.693 28.738 0.124 0.000 1.187 95 Q HN 0.108 nan 8.270 nan 0.000 0.546 96 P HA -0.184 nan 4.420 nan 0.000 0.215 96 P C 0.769 178.135 177.300 0.109 0.000 1.153 96 P CA 1.632 64.824 63.100 0.153 0.000 0.853 96 P CB 0.111 31.950 31.700 0.232 0.000 0.788 97 D N -0.960 119.510 120.400 0.116 0.000 2.144 97 D HA -0.141 4.502 4.640 0.005 0.000 0.199 97 D C 1.933 178.271 176.300 0.064 0.000 0.984 97 D CA 1.477 55.532 54.000 0.091 0.000 0.834 97 D CB -1.056 39.796 40.800 0.086 0.000 0.955 97 D HN 0.115 nan 8.370 nan 0.000 0.465 98 S N 0.132 115.870 115.700 0.063 0.000 2.383 98 S HA -0.104 4.369 4.470 0.005 0.000 0.227 98 S C 2.078 176.700 174.600 0.037 0.000 1.026 98 S CA 0.663 58.892 58.200 0.049 0.000 0.981 98 S CB -0.157 63.073 63.200 0.051 0.000 0.818 98 S HN 0.208 nan 8.310 nan 0.000 0.472 99 R N 0.025 120.547 120.500 0.037 0.000 2.120 99 R HA -0.015 4.328 4.340 0.005 0.000 0.234 99 R C 2.574 178.869 176.300 -0.008 0.000 1.123 99 R CA 1.150 57.258 56.100 0.014 0.000 0.975 99 R CB -0.769 29.542 30.300 0.017 0.000 0.866 99 R HN 0.525 nan 8.270 nan 0.000 0.446 100 G N 0.867 109.668 108.800 0.002 0.000 2.408 100 G HA2 -0.241 3.722 3.960 0.005 0.000 0.217 100 G HA3 -0.241 3.722 3.960 0.005 0.000 0.217 100 G C 1.372 176.265 174.900 -0.011 0.000 1.150 100 G CA 0.276 45.367 45.100 -0.015 0.000 0.776 100 G HN 0.237 nan 8.290 nan 0.000 0.542 101 R N -0.048 120.457 120.500 0.009 0.000 2.092 101 R HA -0.034 4.309 4.340 0.005 0.000 0.231 101 R C 2.757 179.060 176.300 0.006 0.000 1.119 101 R CA 1.341 57.450 56.100 0.015 0.000 0.970 101 R CB -0.296 30.023 30.300 0.031 0.000 0.864 101 R HN 0.437 nan 8.270 nan 0.000 0.440 102 Q N 0.500 120.301 119.800 0.003 0.000 2.119 102 Q HA -0.072 4.271 4.340 0.005 0.000 0.201 102 Q C 2.231 178.151 176.000 -0.133 0.000 0.972 102 Q CA 0.983 56.783 55.803 -0.005 0.000 0.847 102 Q CB -0.028 28.728 28.738 0.030 0.000 0.903 102 Q HN 0.334 nan 8.270 nan 0.000 0.433 103 L N 0.323 121.471 121.223 -0.126 0.000 2.046 103 L HA -0.224 4.119 4.340 0.005 0.000 0.208 103 L C 2.240 179.016 176.870 -0.157 0.000 1.077 103 L CA 1.068 55.801 54.840 -0.177 0.000 0.747 103 L CB -0.373 41.613 42.059 -0.122 0.000 0.896 103 L HN 0.267 nan 8.230 nan 0.000 0.432 104 L N -1.396 119.775 121.223 -0.086 0.000 2.093 104 L HA -0.156 4.187 4.340 0.005 0.000 0.208 104 L C 2.689 179.534 176.870 -0.042 0.000 1.085 104 L CA 0.894 55.704 54.840 -0.049 0.000 0.755 104 L CB -0.521 41.528 42.059 -0.016 0.000 0.904 104 L HN 0.176 nan 8.230 nan 0.000 0.435 105 S N 0.175 115.854 115.700 -0.035 0.000 2.382 105 S HA -0.177 4.296 4.470 0.005 0.000 0.228 105 S C 2.191 176.752 174.600 -0.066 0.000 1.027 105 S CA 1.280 59.500 58.200 0.034 0.000 0.991 105 S CB -0.252 63.039 63.200 0.151 0.000 0.823 105 S HN 0.502 nan 8.310 nan 0.000 0.469 106 A N 1.212 123.742 122.820 -0.483 0.000 1.930 106 A HA 0.049 4.372 4.320 0.005 0.000 0.217 106 A C 2.091 179.625 177.584 -0.082 0.000 1.175 106 A CA 0.973 52.496 52.037 -0.856 0.000 0.627 106 A CB -0.617 17.571 19.000 -1.353 0.000 0.815 106 A HN 0.447 nan 8.150 nan 0.000 0.443 107 L N -0.426 120.763 121.223 -0.056 0.000 2.046 107 L HA -0.194 4.149 4.340 0.005 0.000 0.208 107 L C 2.079 178.996 176.870 0.078 0.000 1.077 107 L CA 1.407 56.277 54.840 0.050 0.000 0.747 107 L CB -0.635 41.430 42.059 0.010 0.000 0.896 107 L HN 0.304 nan 8.230 nan 0.000 0.432 108 D N -0.820 119.626 120.400 0.076 0.000 2.123 108 D HA -0.255 4.389 4.640 0.005 0.000 0.196 108 D C 1.886 178.265 176.300 0.131 0.000 0.992 108 D CA 1.387 55.442 54.000 0.091 0.000 0.833 108 D CB -0.303 40.557 40.800 0.100 0.000 0.954 108 D HN 0.327 nan 8.370 nan 0.000 0.455 109 Y N 1.097 121.475 120.300 0.130 0.000 2.181 109 Y HA -0.184 4.369 4.550 0.005 0.000 0.288 109 Y C 2.184 178.156 175.900 0.119 0.000 1.146 109 Y CA 1.064 59.278 58.100 0.191 0.000 1.164 109 Y CB -0.363 38.349 38.460 0.419 0.000 0.982 109 Y HN -0.060 nan 8.280 nan 0.000 0.515 110 L N 0.164 121.479 121.223 0.152 0.000 2.017 110 L HA -0.168 4.175 4.340 0.005 0.000 0.208 110 L C 2.523 179.313 176.870 -0.133 0.000 1.073 110 L CA 2.765 57.583 54.840 -0.037 0.000 0.745 110 L CB -1.200 40.914 42.059 0.091 0.000 0.894 110 L HN 0.508 nan 8.230 nan 0.000 0.432 111 T N -4.178 110.339 114.554 -0.060 0.000 3.014 111 T HA -0.075 4.278 4.350 0.005 0.000 0.263 111 T C 1.684 176.329 174.700 -0.091 0.000 1.078 111 T CA 1.166 63.227 62.100 -0.066 0.000 1.135 111 T CB -0.161 68.692 68.868 -0.024 0.000 0.895 111 T HN 0.527 nan 8.240 nan 0.000 0.480 112 Q N -0.086 119.650 119.800 -0.108 0.000 2.423 112 Q HA 0.345 4.688 4.340 0.005 0.000 0.231 112 Q C 2.053 177.959 176.000 -0.157 0.000 0.894 112 Q CA 0.231 55.975 55.803 -0.097 0.000 0.938 112 Q CB 0.533 29.246 28.738 -0.042 0.000 1.079 112 Q HN 0.379 nan 8.270 nan 0.000 0.552 113 R N -0.131 120.187 120.500 -0.305 0.000 2.513 113 R HA 0.141 4.484 4.340 0.005 0.000 0.245 113 R C 0.623 176.615 176.300 -0.512 0.000 0.908 113 R CA 0.234 56.115 56.100 -0.364 0.000 1.023 113 R CB 0.993 31.096 30.300 -0.329 0.000 1.338 113 R HN 0.062 nan 8.270 nan 0.000 0.575 114 S N 0.217 115.499 115.700 -0.697 0.000 2.596 114 S HA -0.019 4.454 4.470 0.005 0.000 0.260 114 S C 1.290 175.732 174.600 -0.263 0.000 1.336 114 S CA -0.014 57.878 58.200 -0.513 0.000 0.993 114 S CB 1.431 64.373 63.200 -0.429 0.000 0.923 114 S HN 0.234 nan 8.310 nan 0.000 0.567 115 S N -0.029 115.563 115.700 -0.180 0.000 2.561 115 S HA -0.037 4.436 4.470 0.005 0.000 0.225 115 S C 1.255 175.727 174.600 -0.214 0.000 0.977 115 S CA 0.345 58.453 58.200 -0.152 0.000 0.926 115 S CB -0.875 62.267 63.200 -0.098 0.000 0.769 115 S HN 1.428 nan 8.310 nan 0.000 0.533 116 V N -0.109 119.633 119.914 -0.288 0.000 3.376 116 V HA 0.358 4.481 4.120 0.005 0.000 0.313 116 V C 1.965 177.915 176.094 -0.240 0.000 1.393 116 V CA -0.039 62.044 62.300 -0.361 0.000 1.125 116 V CB -0.751 30.715 31.823 -0.595 0.000 1.037 116 V HN 0.544 nan 8.190 nan 0.000 0.440 117 R N 1.620 122.002 120.500 -0.197 0.000 2.152 117 R HA -0.116 4.227 4.340 0.005 0.000 0.232 117 R C 1.775 178.014 176.300 -0.102 0.000 1.117 117 R CA 1.903 57.914 56.100 -0.148 0.000 0.981 117 R CB -1.400 28.809 30.300 -0.151 0.000 0.870 117 R HN 0.632 nan 8.270 nan 0.000 0.451 118 T N -1.822 112.674 114.554 -0.097 0.000 3.113 118 T HA 0.092 4.445 4.350 0.005 0.000 0.263 118 T C 1.545 176.217 174.700 -0.047 0.000 1.143 118 T CA 0.380 62.442 62.100 -0.064 0.000 1.090 118 T CB -0.018 68.817 68.868 -0.054 0.000 0.922 118 T HN 0.371 nan 8.240 nan 0.000 0.521 119 R N 0.324 120.795 120.500 -0.049 0.000 2.312 119 R HA 0.333 4.676 4.340 0.005 0.000 0.205 119 R C -0.165 176.169 176.300 0.058 0.000 0.904 119 R CA -0.103 56.009 56.100 0.020 0.000 1.052 119 R CB 0.448 30.768 30.300 0.034 0.000 1.014 119 R HN 0.287 nan 8.270 nan 0.000 0.503 120 V N 1.491 121.408 119.914 0.005 0.000 2.472 120 V HA 0.089 4.212 4.120 0.005 0.000 0.290 120 V C -0.235 175.854 176.094 -0.010 0.000 1.037 120 V CA -0.976 61.336 62.300 0.020 0.000 0.908 120 V CB 1.792 33.613 31.823 -0.003 0.000 0.985 120 V HN 0.011 nan 8.190 nan 0.000 0.454 121 D N 3.524 123.915 120.400 -0.015 0.000 2.393 121 D HA 0.311 4.954 4.640 0.005 0.000 0.232 121 D C 0.917 177.195 176.300 -0.037 0.000 1.192 121 D CA -0.038 53.935 54.000 -0.044 0.000 0.882 121 D CB 1.677 42.419 40.800 -0.096 0.000 1.038 121 D HN 0.636 nan 8.370 nan 0.000 0.499 122 A N 2.963 125.767 122.820 -0.027 0.000 2.225 122 A HA -0.112 4.211 4.320 0.005 0.000 0.215 122 A C 1.810 179.380 177.584 -0.023 0.000 1.164 122 A CA 1.537 53.562 52.037 -0.020 0.000 0.710 122 A CB -0.450 18.540 19.000 -0.017 0.000 0.780 122 A HN 0.610 nan 8.150 nan 0.000 0.473 123 T N -3.450 111.081 114.554 -0.038 0.000 3.107 123 T HA 0.217 4.570 4.350 0.005 0.000 0.249 123 T C 0.684 175.348 174.700 -0.059 0.000 1.096 123 T CA -0.137 61.940 62.100 -0.037 0.000 1.012 123 T CB -0.099 68.751 68.868 -0.030 0.000 0.977 123 T HN 0.397 nan 8.240 nan 0.000 0.527 124 R N 1.211 121.666 120.500 -0.075 0.000 2.443 124 R HA 0.579 4.922 4.340 0.005 0.000 0.287 124 R C -1.209 175.082 176.300 -0.016 0.000 1.425 124 R CA -0.316 55.736 56.100 -0.080 0.000 1.300 124 R CB 0.964 31.150 30.300 -0.189 0.000 1.129 124 R HN 0.316 nan 8.270 nan 0.000 0.577 125 L N 0.194 121.416 121.223 -0.001 0.000 2.333 125 L HA 0.856 5.199 4.340 0.005 0.000 0.263 125 L C 0.421 177.296 176.870 0.009 0.000 1.014 125 L CA -1.123 53.724 54.840 0.013 0.000 0.820 125 L CB 2.380 44.443 42.059 0.008 0.000 1.352 125 L HN 0.506 nan 8.230 nan 0.000 0.421 126 G N 0.041 108.841 108.800 0.001 0.000 2.695 126 G HA2 0.718 4.681 3.960 0.005 0.000 0.290 126 G HA3 0.718 4.681 3.960 0.005 0.000 0.290 126 G C -1.541 173.339 174.900 -0.033 0.000 1.410 126 G CA -0.538 44.554 45.100 -0.012 0.000 0.844 126 G HN 0.549 nan 8.290 nan 0.000 0.478 127 V N -2.523 117.363 119.914 -0.046 0.000 2.876 127 V HA 0.925 5.049 4.120 0.005 0.000 0.312 127 V C -0.337 175.708 176.094 -0.082 0.000 1.085 127 V CA -1.046 61.212 62.300 -0.069 0.000 0.945 127 V CB 1.675 33.449 31.823 -0.080 0.000 1.017 127 V HN 0.860 nan 8.190 nan 0.000 0.428 128 M N 1.970 121.515 119.600 -0.091 0.000 2.569 128 M HA 0.910 5.393 4.480 0.005 0.000 0.279 128 M C -0.154 176.097 176.300 -0.081 0.000 1.253 128 M CA -0.218 55.025 55.300 -0.094 0.000 0.867 128 M CB 2.899 35.434 32.600 -0.108 0.000 1.727 128 M HN 1.213 nan 8.290 nan 0.000 0.467 129 G N -0.178 108.586 108.800 -0.060 0.000 2.601 129 G HA2 0.519 4.482 3.960 0.005 0.000 0.291 129 G HA3 0.519 4.482 3.960 0.005 0.000 0.291 129 G C -2.631 172.294 174.900 0.042 0.000 1.456 129 G CA -0.552 44.535 45.100 -0.021 0.000 0.804 129 G HN 0.780 nan 8.290 nan 0.000 0.499 130 H N 0.258 119.304 119.070 -0.041 0.000 2.457 130 H HA 0.745 5.304 4.556 0.005 0.000 0.335 130 H C 0.928 176.254 175.328 -0.005 0.000 1.115 130 H CA 1.123 57.145 56.048 -0.042 0.000 1.219 130 H CB 1.548 31.285 29.762 -0.041 0.000 1.471 130 H HN 1.094 nan 8.280 nan 0.000 0.491 131 S N 2.727 118.114 115.700 -0.522 0.000 4.116 131 S HA -0.355 4.118 4.470 0.005 0.000 0.623 131 S C 1.702 176.310 174.600 0.013 0.000 1.933 131 S CA 1.661 59.667 58.200 -0.323 0.000 4.224 131 S CB -1.243 61.621 63.200 -0.561 0.000 0.208 131 S HN 0.822 nan 8.310 nan 0.000 0.527 132 M N 1.196 120.817 119.600 0.035 0.000 2.279 132 M HA -0.040 4.443 4.480 0.005 0.000 0.264 132 M C 2.251 178.598 176.300 0.078 0.000 1.062 132 M CA 1.763 57.141 55.300 0.129 0.000 1.099 132 M CB -0.854 31.783 32.600 0.062 0.000 1.394 132 M HN 0.706 nan 8.290 nan 0.000 0.426 133 G N 0.019 108.832 108.800 0.021 0.000 2.422 133 G HA2 -0.106 3.857 3.960 0.005 0.000 0.218 133 G HA3 -0.106 3.857 3.960 0.005 0.000 0.218 133 G C 1.489 176.376 174.900 -0.022 0.000 1.140 133 G CA 0.906 46.007 45.100 0.001 0.000 0.775 133 G HN 0.554 nan 8.290 nan 0.000 0.545 134 G N 0.848 109.639 108.800 -0.015 0.000 2.402 134 G HA2 0.073 4.036 3.960 0.005 0.000 0.216 134 G HA3 0.073 4.036 3.960 0.005 0.000 0.216 134 G C 1.781 176.615 174.900 -0.111 0.000 1.162 134 G CA 1.267 46.341 45.100 -0.043 0.000 0.777 134 G HN 0.531 nan 8.290 nan 0.000 0.539 135 G N 0.779 109.560 108.800 -0.032 0.000 2.422 135 G HA2 0.049 4.012 3.960 0.005 0.000 0.218 135 G HA3 0.049 4.012 3.960 0.005 0.000 0.218 135 G C 1.741 176.560 174.900 -0.136 0.000 1.146 135 G CA 1.326 46.362 45.100 -0.107 0.000 0.769 135 G HN 0.589 nan 8.290 nan 0.000 0.547 136 G N 0.425 109.192 108.800 -0.055 0.000 2.443 136 G HA2 -0.093 3.871 3.960 0.005 0.000 0.219 136 G HA3 -0.093 3.871 3.960 0.005 0.000 0.219 136 G C 2.063 176.888 174.900 -0.126 0.000 1.131 136 G CA 1.286 46.352 45.100 -0.057 0.000 0.775 136 G HN 0.409 nan 8.290 nan 0.000 0.547 137 S N 0.420 116.020 115.700 -0.167 0.000 2.359 137 S HA -0.051 4.422 4.470 0.005 0.000 0.224 137 S C 2.308 176.737 174.600 -0.285 0.000 1.035 137 S CA 0.928 59.012 58.200 -0.193 0.000 1.018 137 S CB -0.249 62.838 63.200 -0.190 0.000 0.876 137 S HN 0.346 nan 8.310 nan 0.000 0.448 138 L N 1.408 122.335 121.223 -0.493 0.000 2.046 138 L HA -0.113 4.230 4.340 0.005 0.000 0.208 138 L C 2.669 179.191 176.870 -0.581 0.000 1.077 138 L CA 1.085 55.427 54.840 -0.830 0.000 0.747 138 L CB -0.640 40.371 42.059 -1.746 0.000 0.896 138 L HN 0.251 nan 8.230 nan 0.000 0.432 139 E N 0.486 120.492 120.200 -0.322 0.000 2.085 139 E HA -0.240 4.113 4.350 0.005 0.000 0.194 139 E C 2.309 178.909 176.600 0.001 0.000 0.994 139 E CA 1.498 57.910 56.400 0.021 0.000 0.801 139 E CB -0.236 29.509 29.700 0.075 0.000 0.743 139 E HN 0.506 nan 8.360 nan 0.000 0.453 140 A N 1.553 124.337 122.820 -0.060 0.000 1.902 140 A HA -0.061 4.262 4.320 0.005 0.000 0.217 140 A C 2.415 179.976 177.584 -0.037 0.000 1.181 140 A CA 1.938 53.950 52.037 -0.043 0.000 0.623 140 A CB -0.488 18.474 19.000 -0.063 0.000 0.818 140 A HN 0.271 nan 8.150 nan 0.000 0.443 141 A N -0.529 122.248 122.820 -0.072 0.000 2.014 141 A HA -0.081 4.242 4.320 0.005 0.000 0.218 141 A C 2.073 179.658 177.584 0.002 0.000 1.163 141 A CA 1.743 53.749 52.037 -0.051 0.000 0.652 141 A CB -0.362 18.580 19.000 -0.097 0.000 0.808 141 A HN 0.556 nan 8.150 nan 0.000 0.449 142 K N -0.047 120.382 120.400 0.048 0.000 2.097 142 K HA -0.080 4.243 4.320 0.005 0.000 0.205 142 K C 1.937 178.578 176.600 0.069 0.000 1.050 142 K CA 1.565 57.922 56.287 0.116 0.000 0.938 142 K CB -0.091 32.561 32.500 0.253 0.000 0.718 142 K HN 0.449 nan 8.250 nan 0.000 0.442 143 S N 0.174 115.904 115.700 0.050 0.000 2.414 143 S HA -0.045 4.428 4.470 0.005 0.000 0.227 143 S C 0.909 175.521 174.600 0.021 0.000 1.022 143 S CA 0.537 58.758 58.200 0.034 0.000 0.958 143 S CB 0.057 63.274 63.200 0.029 0.000 0.797 143 S HN 0.195 nan 8.310 nan 0.000 0.493 144 R N 2.332 122.840 120.500 0.013 0.000 2.443 144 R HA 0.240 4.583 4.340 0.005 0.000 0.287 144 R C 0.540 176.842 176.300 0.004 0.000 1.425 144 R CA -0.001 56.103 56.100 0.007 0.000 1.300 144 R CB -0.027 30.273 30.300 0.000 0.000 1.129 144 R HN 0.173 nan 8.270 nan 0.000 0.577 145 T N -1.740 112.819 114.554 0.010 0.000 3.113 145 T HA -0.108 4.245 4.350 0.005 0.000 0.263 145 T C 1.491 176.195 174.700 0.006 0.000 1.143 145 T CA 0.948 63.054 62.100 0.009 0.000 1.090 145 T CB -0.017 68.860 68.868 0.015 0.000 0.922 145 T HN 0.423 nan 8.240 nan 0.000 0.521 146 S N 0.783 116.487 115.700 0.006 0.000 2.562 146 S HA 0.220 4.693 4.470 0.005 0.000 0.221 146 S C 0.729 175.330 174.600 0.002 0.000 0.975 146 S CA -0.492 57.712 58.200 0.006 0.000 0.918 146 S CB -0.800 62.404 63.200 0.007 0.000 0.772 146 S HN 0.501 nan 8.310 nan 0.000 0.531 147 L N 1.910 123.132 121.223 -0.002 0.000 2.490 147 L HA 0.144 4.487 4.340 0.005 0.000 0.274 147 L C 1.464 178.334 176.870 0.000 0.000 1.201 147 L CA -0.324 54.513 54.840 -0.005 0.000 0.869 147 L CB 0.418 42.468 42.059 -0.015 0.000 1.123 147 L HN 0.140 nan 8.230 nan 0.000 0.484 148 K N 2.323 122.729 120.400 0.011 0.000 2.314 148 K HA 0.280 4.603 4.320 0.005 0.000 0.198 148 K C 0.143 176.767 176.600 0.040 0.000 1.045 148 K CA 0.368 56.671 56.287 0.028 0.000 0.988 148 K CB 0.537 33.063 32.500 0.044 0.000 0.783 148 K HN 0.663 nan 8.250 nan 0.000 0.484 149 A N 0.357 123.207 122.820 0.050 0.000 2.589 149 A HA 0.718 5.041 4.320 0.005 0.000 0.296 149 A C -1.693 175.933 177.584 0.071 0.000 1.062 149 A CA -0.496 51.612 52.037 0.118 0.000 0.686 149 A CB 1.689 20.815 19.000 0.211 0.000 1.282 149 A HN 0.045 nan 8.150 nan 0.000 0.404 150 A N 1.285 124.151 122.820 0.077 0.000 2.398 150 A HA 0.782 5.105 4.320 0.005 0.000 0.301 150 A C -1.068 176.464 177.584 -0.086 0.000 1.041 150 A CA -0.292 51.724 52.037 -0.036 0.000 0.711 150 A CB 0.748 19.688 19.000 -0.100 0.000 1.240 150 A HN 0.946 nan 8.150 nan 0.000 0.420 151 I N 3.976 124.479 120.570 -0.112 0.000 2.583 151 I HA 0.275 4.448 4.170 0.005 0.000 0.276 151 I C -2.547 173.494 176.117 -0.126 0.000 1.089 151 I CA -1.823 59.383 61.300 -0.157 0.000 1.103 151 I CB 2.131 40.049 38.000 -0.138 0.000 1.209 151 I HN 0.381 nan 8.210 nan 0.000 0.484 152 P HA 0.202 nan 4.420 nan 0.000 0.276 152 P C -0.816 176.468 177.300 -0.026 0.000 1.243 152 P CA 0.019 63.074 63.100 -0.075 0.000 0.768 152 P CB 0.996 32.644 31.700 -0.087 0.000 0.856 153 L N 4.043 125.275 121.223 0.015 0.000 2.276 153 L HA 0.284 4.627 4.340 0.005 0.000 0.286 153 L C 0.743 177.673 176.870 0.100 0.000 1.024 153 L CA -0.524 54.349 54.840 0.055 0.000 0.826 153 L CB 0.555 42.664 42.059 0.084 0.000 1.211 153 L HN 0.582 nan 8.230 nan 0.000 0.422 154 T N -0.102 114.492 114.554 0.068 0.000 3.549 154 T HA -0.177 4.176 4.350 0.005 0.000 0.398 154 T C 0.531 175.287 174.700 0.093 0.000 0.766 154 T CA 0.202 62.340 62.100 0.064 0.000 2.007 154 T CB -1.943 66.920 68.868 -0.008 0.000 1.727 154 T HN 0.871 nan 8.240 nan 0.000 0.693 155 G N 0.409 109.317 108.800 0.180 0.000 2.483 155 G HA2 0.437 4.400 3.960 0.005 0.000 0.248 155 G HA3 0.437 4.400 3.960 0.005 0.000 0.248 155 G C -0.543 174.601 174.900 0.406 0.000 1.248 155 G CA -0.873 44.386 45.100 0.266 0.000 0.838 155 G HN 0.779 nan 8.290 nan 0.000 0.566 156 W N 2.718 124.114 121.300 0.161 0.000 2.600 156 W HA 0.608 5.271 4.660 0.004 0.000 0.325 156 W C -0.697 176.024 176.519 0.336 0.000 1.034 156 W CA -0.871 56.560 57.345 0.143 0.000 1.226 156 W CB 1.723 31.129 29.460 -0.091 0.000 1.379 156 W HN 0.490 nan 8.180 nan 0.000 0.466 157 N N 3.335 122.180 118.700 0.241 0.000 2.516 157 N HA 0.095 4.838 4.740 0.005 0.000 0.268 157 N C 0.027 175.381 175.510 -0.260 0.000 1.096 157 N CA -0.311 52.782 53.050 0.071 0.000 0.954 157 N CB 2.312 40.910 38.487 0.185 0.000 1.676 157 N HN 0.408 nan 8.380 nan 0.000 0.490 158 T N 0.095 114.449 114.554 -0.333 0.000 2.904 158 T HA 0.010 4.363 4.350 0.005 0.000 0.267 158 T C -0.376 174.244 174.700 -0.133 0.000 1.059 158 T CA 0.991 62.923 62.100 -0.280 0.000 1.137 158 T CB -0.136 68.654 68.868 -0.130 0.000 0.879 158 T HN 0.404 nan 8.240 nan 0.000 0.467 159 D N 1.908 122.284 120.400 -0.039 0.000 2.317 159 D HA 0.155 4.798 4.640 0.005 0.000 0.252 159 D C 0.769 177.061 176.300 -0.012 0.000 1.174 159 D CA -0.131 53.796 54.000 -0.122 0.000 0.866 159 D CB 1.384 42.025 40.800 -0.265 0.000 1.127 159 D HN 0.133 nan 8.370 nan 0.000 0.467 160 K N 0.544 120.900 120.400 -0.073 0.000 2.354 160 K HA 0.075 4.398 4.320 0.005 0.000 0.194 160 K C 0.475 177.131 176.600 0.094 0.000 1.038 160 K CA 0.152 56.538 56.287 0.166 0.000 1.052 160 K CB 0.620 33.114 32.500 -0.009 0.000 0.861 160 K HN 0.187 nan 8.250 nan 0.000 0.535 161 T N 0.863 115.195 114.554 -0.371 0.000 2.786 161 T HA 0.351 4.704 4.350 0.005 0.000 0.283 161 T C -1.180 173.094 174.700 -0.710 0.000 0.992 161 T CA -0.487 61.400 62.100 -0.356 0.000 0.954 161 T CB 0.439 69.151 68.868 -0.259 0.000 0.934 161 T HN 0.118 nan 8.240 nan 0.000 0.440 162 W N 6.134 127.414 121.300 -0.033 0.000 1.602 162 W HA 0.295 4.959 4.660 0.006 0.000 0.294 162 W C -1.831 174.658 176.519 -0.051 0.000 0.838 162 W CA -1.625 55.688 57.345 -0.054 0.000 2.320 162 W CB 0.748 30.163 29.460 -0.075 0.000 2.318 162 W HN 0.492 nan 8.180 nan 0.000 0.467 163 P HA -0.146 nan 4.420 nan 0.000 0.236 163 P C 1.088 178.409 177.300 0.035 0.000 1.177 163 P CA 1.385 64.502 63.100 0.028 0.000 0.773 163 P CB 0.398 32.087 31.700 -0.018 0.000 0.878 164 E N -0.104 120.127 120.200 0.052 0.000 2.489 164 E HA 0.045 4.398 4.350 0.005 0.000 0.193 164 E C 0.722 177.360 176.600 0.063 0.000 1.057 164 E CA -0.075 56.353 56.400 0.046 0.000 0.866 164 E CB -0.470 29.252 29.700 0.037 0.000 0.916 164 E HN 0.301 nan 8.360 nan 0.000 0.500 165 L N 1.281 122.558 121.223 0.090 0.000 2.456 165 L HA 0.192 4.535 4.340 0.005 0.000 0.272 165 L C 1.146 178.033 176.870 0.027 0.000 1.189 165 L CA 0.165 55.041 54.840 0.060 0.000 0.846 165 L CB 0.474 42.562 42.059 0.049 0.000 1.111 165 L HN -0.025 nan 8.230 nan 0.000 0.475 166 R N 0.067 120.574 120.500 0.013 0.000 2.565 166 R HA 0.170 4.513 4.340 0.005 0.000 0.347 166 R C -0.465 175.826 176.300 -0.016 0.000 1.010 166 R CA -0.084 56.018 56.100 0.003 0.000 1.126 166 R CB 0.861 31.166 30.300 0.009 0.000 1.331 166 R HN 0.541 nan 8.270 nan 0.000 0.552 167 T N 2.775 117.314 114.554 -0.024 0.000 2.767 167 T HA 0.293 4.646 4.350 0.005 0.000 0.284 167 T C -2.602 172.060 174.700 -0.063 0.000 0.973 167 T CA -1.792 60.283 62.100 -0.042 0.000 0.996 167 T CB 1.783 70.632 68.868 -0.032 0.000 0.927 167 T HN -0.185 nan 8.240 nan 0.000 0.456 168 P HA 0.162 nan 4.420 nan 0.000 0.262 168 P C -0.634 176.759 177.300 0.155 0.000 1.199 168 P CA 0.078 63.039 63.100 -0.231 0.000 0.763 168 P CB 0.213 31.238 31.700 -1.125 0.000 0.790 169 T N 4.731 119.395 114.554 0.183 0.000 2.812 169 T HA 0.394 4.747 4.350 0.005 0.000 0.282 169 T C -0.459 174.038 174.700 -0.338 0.000 0.990 169 T CA -0.528 61.564 62.100 -0.013 0.000 0.960 169 T CB 0.701 69.534 68.868 -0.059 0.000 0.948 169 T HN 0.235 nan 8.240 nan 0.000 0.438 170 L N 4.716 125.455 121.223 -0.807 0.000 2.276 170 L HA 0.561 4.904 4.340 0.005 0.000 0.286 170 L C -0.863 175.729 176.870 -0.463 0.000 1.024 170 L CA -0.704 53.529 54.840 -1.011 0.000 0.826 170 L CB 0.759 41.953 42.059 -1.442 0.000 1.211 170 L HN 0.409 nan 8.230 nan 0.000 0.422 171 V N 6.126 125.876 119.914 -0.273 0.000 2.385 171 V HA 0.235 4.358 4.120 0.005 0.000 0.269 171 V C 0.181 176.176 176.094 -0.166 0.000 1.043 171 V CA -0.469 61.782 62.300 -0.081 0.000 0.906 171 V CB 1.555 33.481 31.823 0.171 0.000 0.995 171 V HN 0.451 nan 8.190 nan 0.000 0.467 172 V N 5.100 124.930 119.914 -0.140 0.000 2.347 172 V HA 0.780 4.903 4.120 0.005 0.000 0.280 172 V C 0.735 176.771 176.094 -0.098 0.000 1.021 172 V CA -0.027 62.158 62.300 -0.191 0.000 0.847 172 V CB 1.271 33.017 31.823 -0.129 0.000 0.990 172 V HN 0.941 nan 8.190 nan 0.000 0.444 173 G N 3.093 111.792 108.800 -0.167 0.000 2.685 173 G HA2 0.832 4.795 3.960 0.005 0.000 0.298 173 G HA3 0.832 4.795 3.960 0.005 0.000 0.298 173 G C -1.056 173.808 174.900 -0.060 0.000 1.277 173 G CA -0.457 44.625 45.100 -0.029 0.000 0.986 173 G HN 1.030 nan 8.290 nan 0.000 0.487 174 A N -0.194 122.627 122.820 0.001 0.000 2.371 174 A HA 0.593 4.916 4.320 0.005 0.000 0.311 174 A C 0.775 178.370 177.584 0.018 0.000 1.068 174 A CA -0.077 51.959 52.037 -0.001 0.000 0.744 174 A CB 1.446 20.455 19.000 0.015 0.000 1.239 174 A HN 0.658 nan 8.150 nan 0.000 0.435 175 D N 2.382 122.788 120.400 0.010 0.000 2.144 175 D HA -0.094 4.549 4.640 0.005 0.000 0.199 175 D C 1.212 177.528 176.300 0.027 0.000 0.984 175 D CA 1.717 55.730 54.000 0.021 0.000 0.834 175 D CB -0.442 40.367 40.800 0.015 0.000 0.955 175 D HN 0.569 nan 8.370 nan 0.000 0.465 176 G N -0.154 108.664 108.800 0.030 0.000 3.314 176 G HA2 -0.026 3.937 3.960 0.005 0.000 0.238 176 G HA3 -0.026 3.937 3.960 0.005 0.000 0.238 176 G C -0.047 174.879 174.900 0.044 0.000 1.184 176 G CA -0.377 44.745 45.100 0.036 0.000 0.806 176 G HN 0.114 nan 8.290 nan 0.000 0.536 177 D N 1.265 121.691 120.400 0.044 0.000 2.382 177 D HA 0.091 4.734 4.640 0.005 0.000 0.259 177 D C 1.578 177.887 176.300 0.016 0.000 1.224 177 D CA 0.375 54.404 54.000 0.049 0.000 0.894 177 D CB 1.256 42.101 40.800 0.075 0.000 1.127 177 D HN 0.179 nan 8.370 nan 0.000 0.487 178 T N -0.052 114.501 114.554 -0.003 0.000 3.054 178 T HA 0.088 4.441 4.350 0.005 0.000 0.255 178 T C 1.580 176.240 174.700 -0.067 0.000 1.035 178 T CA -0.067 62.025 62.100 -0.013 0.000 0.941 178 T CB 0.261 69.138 68.868 0.015 0.000 1.026 178 T HN 0.162 nan 8.240 nan 0.000 0.533 179 V N 0.855 120.652 119.914 -0.196 0.000 2.575 179 V HA 0.508 4.631 4.120 0.005 0.000 0.242 179 V C 1.701 177.628 176.094 -0.278 0.000 1.045 179 V CA 0.942 63.027 62.300 -0.358 0.000 1.065 179 V CB -0.185 31.105 31.823 -0.889 0.000 0.717 179 V HN 0.654 nan 8.190 nan 0.000 0.467 180 A N 0.637 123.288 122.820 -0.281 0.000 3.258 180 A HA 0.634 4.957 4.320 0.005 0.000 0.318 180 A C -2.804 174.709 177.584 -0.119 0.000 0.990 180 A CA -1.292 50.555 52.037 -0.317 0.000 0.885 180 A CB -0.019 18.857 19.000 -0.207 0.000 1.090 180 A HN 0.253 nan 8.150 nan 0.000 0.479 181 P HA -0.006 nan 4.420 nan 0.000 0.263 181 P C 1.509 178.828 177.300 0.032 0.000 1.175 181 P CA 0.422 63.540 63.100 0.030 0.000 0.761 181 P CB 0.725 32.448 31.700 0.039 0.000 0.794 182 V N 1.435 121.360 119.914 0.018 0.000 2.626 182 V HA -0.201 3.922 4.120 0.005 0.000 0.252 182 V C 1.925 177.970 176.094 -0.080 0.000 1.067 182 V CA 1.869 64.166 62.300 -0.004 0.000 1.081 182 V CB -1.920 29.953 31.823 0.083 0.000 0.686 182 V HN 0.511 nan 8.190 nan 0.000 0.468 183 A N 1.622 124.407 122.820 -0.059 0.000 1.969 183 A HA -0.100 4.223 4.320 0.005 0.000 0.218 183 A C 2.344 179.846 177.584 -0.136 0.000 1.169 183 A CA 2.391 54.374 52.037 -0.090 0.000 0.635 183 A CB -0.870 18.097 19.000 -0.056 0.000 0.810 183 A HN 0.811 nan 8.150 nan 0.000 0.445 184 T N -5.337 109.136 114.554 -0.134 0.000 3.010 184 T HA 0.339 4.692 4.350 0.005 0.000 0.257 184 T C 1.154 175.554 174.700 -0.500 0.000 1.020 184 T CA 0.675 62.622 62.100 -0.255 0.000 0.938 184 T CB -0.072 68.665 68.868 -0.217 0.000 1.049 184 T HN 0.517 nan 8.240 nan 0.000 0.522 185 H N 0.721 119.517 119.070 -0.458 0.000 3.022 185 H HA 0.456 5.015 4.556 0.005 0.000 0.180 185 H C 2.418 176.910 175.328 -1.393 0.000 1.111 185 H CA 0.732 56.252 56.048 -0.880 0.000 1.304 185 H CB -0.078 29.378 29.762 -0.511 0.000 1.290 185 H HN 0.071 nan 8.280 nan 0.000 0.441 186 S N 1.094 116.434 115.700 -0.600 0.000 2.359 186 S HA -0.188 4.285 4.470 0.005 0.000 0.223 186 S C 1.861 176.274 174.600 -0.312 0.000 1.039 186 S CA 1.671 59.674 58.200 -0.329 0.000 1.042 186 S CB -0.213 63.040 63.200 0.087 0.000 0.915 186 S HN 0.264 nan 8.310 nan 0.000 0.439 187 K N 0.596 120.776 120.400 -0.366 0.000 2.026 187 K HA -0.070 4.253 4.320 0.005 0.000 0.208 187 K C -0.730 175.744 176.600 -0.210 0.000 1.048 187 K CA 1.433 57.473 56.287 -0.413 0.000 0.929 187 K CB -1.269 30.992 32.500 -0.397 0.000 0.713 187 K HN 0.294 nan 8.250 nan 0.000 0.439 188 P HA -0.148 nan 4.420 nan 0.000 0.215 188 P C 1.112 178.453 177.300 0.068 0.000 1.153 188 P CA 1.233 64.264 63.100 -0.115 0.000 0.853 188 P CB -0.047 31.544 31.700 -0.182 0.000 0.788 189 F N -1.762 118.232 119.950 0.072 0.000 2.069 189 F HA -0.176 4.354 4.527 0.005 0.000 0.298 189 F C 2.518 178.378 175.800 0.099 0.000 1.113 189 F CA 0.681 58.778 58.000 0.162 0.000 1.214 189 F CB -2.124 36.922 39.000 0.077 0.000 0.978 189 F HN -0.062 nan 8.300 nan 0.000 0.474 190 Y N 1.369 121.743 120.300 0.123 0.000 2.128 190 Y HA -0.198 4.356 4.550 0.006 0.000 0.284 190 Y C 2.297 178.206 175.900 0.014 0.000 1.154 190 Y CA 1.861 59.978 58.100 0.029 0.000 1.149 190 Y CB -0.441 37.964 38.460 -0.091 0.000 0.976 190 Y HN -0.011 nan 8.280 nan 0.000 0.505 191 E N -0.175 119.961 120.200 -0.106 0.000 2.268 191 E HA -0.150 4.203 4.350 0.005 0.000 0.195 191 E C 2.342 178.858 176.600 -0.140 0.000 0.995 191 E CA 1.213 57.506 56.400 -0.178 0.000 0.836 191 E CB -0.440 29.230 29.700 -0.051 0.000 0.763 191 E HN 0.611 nan 8.360 nan 0.000 0.491 192 S N -0.146 115.527 115.700 -0.044 0.000 2.496 192 S HA 0.035 4.508 4.470 0.005 0.000 0.224 192 S C 1.136 175.734 174.600 -0.003 0.000 0.996 192 S CA -0.188 58.011 58.200 -0.002 0.000 0.927 192 S CB -0.209 63.034 63.200 0.073 0.000 0.774 192 S HN 0.034 nan 8.310 nan 0.000 0.524 193 L N 2.384 123.579 121.223 -0.047 0.000 2.461 193 L HA 0.339 4.682 4.340 0.005 0.000 0.272 193 L C -2.188 174.636 176.870 -0.076 0.000 1.197 193 L CA -2.165 52.651 54.840 -0.041 0.000 0.836 193 L CB -0.167 41.844 42.059 -0.080 0.000 1.105 193 L HN 0.068 nan 8.230 nan 0.000 0.477 194 P HA -0.020 nan 4.420 nan 0.000 0.267 194 P C 0.607 177.887 177.300 -0.034 0.000 1.200 194 P CA 0.014 63.099 63.100 -0.026 0.000 0.772 194 P CB 0.585 32.284 31.700 -0.003 0.000 0.855 195 G N 1.093 109.879 108.800 -0.022 0.000 2.484 195 G HA2 -0.174 3.789 3.960 0.005 0.000 0.218 195 G HA3 -0.174 3.789 3.960 0.005 0.000 0.218 195 G C 1.143 176.061 174.900 0.029 0.000 1.130 195 G CA 0.648 45.746 45.100 -0.003 0.000 0.784 195 G HN 0.582 nan 8.290 nan 0.000 0.543 196 S N -0.765 114.951 115.700 0.027 0.000 2.575 196 S HA 0.345 4.818 4.470 0.005 0.000 0.215 196 S C 0.730 175.361 174.600 0.052 0.000 0.966 196 S CA -0.457 57.769 58.200 0.043 0.000 0.911 196 S CB 0.117 63.336 63.200 0.033 0.000 0.780 196 S HN 0.158 nan 8.310 nan 0.000 0.514 197 L N 2.384 123.633 121.223 0.044 0.000 2.334 197 L HA 0.372 4.715 4.340 0.005 0.000 0.277 197 L C -0.874 176.049 176.870 0.088 0.000 1.075 197 L CA -0.535 54.329 54.840 0.041 0.000 0.804 197 L CB 1.061 43.130 42.059 0.017 0.000 1.174 197 L HN 0.122 nan 8.230 nan 0.000 0.438 198 D N 4.898 125.332 120.400 0.057 0.000 2.346 198 D HA 0.189 4.832 4.640 0.005 0.000 0.260 198 D C -0.290 176.123 176.300 0.188 0.000 1.252 198 D CA 0.384 54.453 54.000 0.113 0.000 0.895 198 D CB 0.590 41.290 40.800 -0.167 0.000 1.097 198 D HN 0.401 nan 8.370 nan 0.000 0.489 199 K N -0.189 120.456 120.400 0.408 0.000 2.533 199 K HA 0.869 5.192 4.320 0.005 0.000 0.272 199 K C -1.602 175.307 176.600 0.516 0.000 0.985 199 K CA -1.198 55.337 56.287 0.413 0.000 0.876 199 K CB 2.079 34.712 32.500 0.222 0.000 1.452 199 K HN 0.205 nan 8.250 nan 0.000 0.439 200 A N 0.848 123.802 122.820 0.224 0.000 2.606 200 A HA 0.593 4.916 4.320 0.005 0.000 0.293 200 A C -2.330 175.016 177.584 -0.396 0.000 1.082 200 A CA -0.732 51.286 52.037 -0.031 0.000 0.685 200 A CB 1.455 20.361 19.000 -0.156 0.000 1.284 200 A HN 0.710 nan 8.150 nan 0.000 0.408 201 Y N 1.483 121.218 120.300 -0.941 0.000 2.338 201 Y HA 0.638 5.192 4.550 0.006 0.000 0.333 201 Y C -1.472 173.883 175.900 -0.908 0.000 0.968 201 Y CA -1.382 56.154 58.100 -0.940 0.000 1.123 201 Y CB 1.726 39.438 38.460 -1.246 0.000 1.165 201 Y HN 0.754 nan 8.280 nan 0.000 0.452 202 L N 6.724 127.186 121.223 -1.268 0.000 2.316 202 L HA 0.526 4.869 4.340 0.005 0.000 0.280 202 L C -1.107 175.196 176.870 -0.944 0.000 1.006 202 L CA -0.470 53.751 54.840 -1.031 0.000 0.836 202 L CB 1.431 43.070 42.059 -0.701 0.000 1.221 202 L HN 0.758 nan 8.230 nan 0.000 0.418 203 E N 5.218 124.936 120.200 -0.803 0.000 2.113 203 E HA 0.394 4.747 4.350 0.005 0.000 0.273 203 E C -1.125 175.339 176.600 -0.227 0.000 0.924 203 E CA -0.664 55.437 56.400 -0.498 0.000 0.764 203 E CB 0.855 30.363 29.700 -0.320 0.000 1.104 203 E HN 0.744 nan 8.360 nan 0.000 0.406 204 L N 4.053 125.184 121.223 -0.153 0.000 2.416 204 L HA 0.300 4.643 4.340 0.005 0.000 0.272 204 L C 0.916 177.763 176.870 -0.038 0.000 1.161 204 L CA -0.080 54.717 54.840 -0.073 0.000 0.845 204 L CB 0.503 42.535 42.059 -0.044 0.000 1.119 204 L HN 0.445 nan 8.230 nan 0.000 0.464 205 R N 1.814 122.303 120.500 -0.018 0.000 2.357 205 R HA 0.323 4.666 4.340 0.005 0.000 0.296 205 R C 0.599 176.900 176.300 0.003 0.000 1.052 205 R CA 0.434 56.531 56.100 -0.004 0.000 0.988 205 R CB 0.955 31.257 30.300 0.003 0.000 1.025 205 R HN 0.870 nan 8.270 nan 0.000 0.469 206 G N 2.004 110.808 108.800 0.007 0.000 2.338 206 G HA2 -0.222 3.741 3.960 0.005 0.000 0.296 206 G HA3 -0.222 3.741 3.960 0.005 0.000 0.296 206 G C -0.416 174.492 174.900 0.013 0.000 1.040 206 G CA 0.444 45.551 45.100 0.011 0.000 1.004 206 G HN 0.811 nan 8.290 nan 0.000 0.509 207 A N -0.901 121.928 122.820 0.016 0.000 2.479 207 A HA 1.032 5.355 4.320 0.005 0.000 0.296 207 A C 0.254 177.861 177.584 0.037 0.000 1.121 207 A CA 0.498 52.547 52.037 0.020 0.000 0.743 207 A CB 1.693 20.696 19.000 0.005 0.000 1.323 207 A HN 1.993 nan 8.150 nan 0.000 0.415 208 S N -1.162 114.570 115.700 0.053 0.000 2.806 208 S HA 0.447 4.920 4.470 0.005 0.000 0.315 208 S C 0.728 175.357 174.600 0.048 0.000 1.127 208 S CA 0.082 58.330 58.200 0.079 0.000 0.918 208 S CB 0.603 63.891 63.200 0.147 0.000 1.240 208 S HN 0.914 nan 8.310 nan 0.000 0.552 209 H N 0.009 118.999 119.070 -0.135 0.000 2.422 209 H HA 0.091 4.650 4.556 0.005 0.000 0.298 209 H C 0.572 175.671 175.328 -0.382 0.000 1.098 209 H CA 2.006 57.859 56.048 -0.325 0.000 1.315 209 H CB -0.274 29.127 29.762 -0.601 0.000 1.382 209 H HN 0.582 nan 8.280 nan 0.000 0.523 210 F N -1.315 118.702 119.950 0.113 0.000 2.727 210 F HA 0.129 4.658 4.527 0.005 0.000 0.302 210 F C 2.170 177.935 175.800 -0.060 0.000 1.097 210 F CA 0.310 58.322 58.000 0.020 0.000 1.330 210 F CB -0.129 38.909 39.000 0.063 0.000 1.084 210 F HN 0.018 nan 8.300 nan 0.000 0.578 211 T N 1.277 115.860 114.554 0.049 0.000 2.720 211 T HA -0.138 4.215 4.350 0.005 0.000 0.268 211 T C -0.552 174.118 174.700 -0.049 0.000 1.037 211 T CA 1.495 63.592 62.100 -0.006 0.000 1.144 211 T CB -1.012 67.852 68.868 -0.006 0.000 0.864 211 T HN 0.100 nan 8.240 nan 0.000 0.444 212 P HA 0.077 nan 4.420 nan 0.000 0.234 212 P C 0.863 178.209 177.300 0.076 0.000 1.167 212 P CA 0.656 63.752 63.100 -0.006 0.000 0.763 212 P CB -0.056 31.566 31.700 -0.130 0.000 0.835 213 N N -0.914 117.756 118.700 -0.051 0.000 2.398 213 N HA 0.023 4.766 4.740 0.005 0.000 0.188 213 N C 0.491 176.007 175.510 0.009 0.000 1.122 213 N CA 0.656 53.745 53.050 0.065 0.000 0.866 213 N CB -0.023 38.493 38.487 0.049 0.000 0.970 213 N HN 0.264 nan 8.380 nan 0.000 0.462 214 T N -3.157 111.234 114.554 -0.273 0.000 2.906 214 T HA 0.409 4.762 4.350 0.005 0.000 0.295 214 T C -0.011 173.917 174.700 -1.287 0.000 1.075 214 T CA -0.762 60.984 62.100 -0.590 0.000 1.005 214 T CB 1.766 70.445 68.868 -0.315 0.000 1.136 214 T HN -0.204 nan 8.240 nan 0.000 0.498 215 S N 2.015 116.881 115.700 -1.389 0.000 2.626 215 S HA 0.140 4.613 4.470 0.005 0.000 0.303 215 S C -0.228 173.799 174.600 -0.954 0.000 1.256 215 S CA 0.129 57.391 58.200 -1.562 0.000 1.069 215 S CB -0.308 62.518 63.200 -0.623 0.000 0.807 215 S HN 0.780 nan 8.310 nan 0.000 0.500 216 D N 2.112 121.988 120.400 -0.874 0.000 2.788 216 D HA 0.188 4.831 4.640 0.005 0.000 0.247 216 D C 0.554 176.817 176.300 -0.062 0.000 1.236 216 D CA -0.409 53.413 54.000 -0.296 0.000 0.898 216 D CB 1.610 42.315 40.800 -0.158 0.000 1.401 216 D HN 0.377 nan 8.370 nan 0.000 0.549 217 T N 2.039 116.574 114.554 -0.033 0.000 2.821 217 T HA -0.095 4.258 4.350 0.005 0.000 0.267 217 T C 1.761 176.502 174.700 0.069 0.000 1.046 217 T CA 1.475 63.590 62.100 0.024 0.000 1.139 217 T CB 0.088 68.955 68.868 -0.002 0.000 0.871 217 T HN 0.461 nan 8.240 nan 0.000 0.454 218 T N 2.270 116.881 114.554 0.095 0.000 2.708 218 T HA 0.037 4.390 4.350 0.005 0.000 0.266 218 T C 1.993 176.848 174.700 0.258 0.000 1.037 218 T CA 0.896 63.112 62.100 0.193 0.000 1.146 218 T CB -0.411 68.563 68.868 0.177 0.000 0.865 218 T HN 0.312 nan 8.240 nan 0.000 0.435 219 I N 1.469 122.161 120.570 0.203 0.000 2.163 219 I HA -0.233 3.940 4.170 0.005 0.000 0.243 219 I C 2.971 179.223 176.117 0.224 0.000 1.085 219 I CA 1.285 62.718 61.300 0.223 0.000 1.347 219 I CB -0.548 37.612 38.000 0.267 0.000 1.044 219 I HN 0.213 nan 8.210 nan 0.000 0.408 220 A N 1.779 124.756 122.820 0.261 0.000 1.883 220 A HA -0.265 4.058 4.320 0.005 0.000 0.217 220 A C 2.347 179.972 177.584 0.069 0.000 1.186 220 A CA 2.310 54.457 52.037 0.183 0.000 0.624 220 A CB -0.659 18.490 19.000 0.249 0.000 0.822 220 A HN 0.564 nan 8.150 nan 0.000 0.444 221 K N -2.037 118.364 120.400 0.002 0.000 2.097 221 K HA -0.138 4.185 4.320 0.005 0.000 0.205 221 K C 1.742 178.209 176.600 -0.223 0.000 1.050 221 K CA 1.674 57.858 56.287 -0.173 0.000 0.938 221 K CB -0.525 31.783 32.500 -0.319 0.000 0.718 221 K HN 0.443 nan 8.250 nan 0.000 0.442 222 Y N 2.107 122.478 120.300 0.119 0.000 2.337 222 Y HA 0.016 4.570 4.550 0.006 0.000 0.293 222 Y C 2.619 178.633 175.900 0.189 0.000 1.123 222 Y CA 1.052 59.267 58.100 0.190 0.000 1.201 222 Y CB 0.048 38.624 38.460 0.192 0.000 1.011 222 Y HN 0.091 nan 8.280 nan 0.000 0.545 223 S N 0.170 115.993 115.700 0.205 0.000 2.368 223 S HA -0.146 4.327 4.470 0.005 0.000 0.224 223 S C 2.055 176.707 174.600 0.087 0.000 1.029 223 S CA 1.330 59.604 58.200 0.122 0.000 0.988 223 S CB -0.476 62.726 63.200 0.004 0.000 0.838 223 S HN 0.354 nan 8.310 nan 0.000 0.462 224 I N 1.493 122.087 120.570 0.041 0.000 2.226 224 I HA -0.182 3.991 4.170 0.005 0.000 0.245 224 I C 2.425 178.557 176.117 0.026 0.000 1.100 224 I CA 0.974 62.281 61.300 0.011 0.000 1.374 224 I CB -0.405 37.610 38.000 0.026 0.000 1.057 224 I HN 0.203 nan 8.210 nan 0.000 0.413 225 S N -0.252 115.526 115.700 0.129 0.000 2.368 225 S HA -0.202 4.271 4.470 0.005 0.000 0.225 225 S C 1.678 176.437 174.600 0.266 0.000 1.030 225 S CA 1.060 59.414 58.200 0.256 0.000 0.999 225 S CB -0.403 63.039 63.200 0.402 0.000 0.844 225 S HN 0.539 nan 8.310 nan 0.000 0.459 226 W N 2.148 123.547 121.300 0.166 0.000 2.355 226 W HA -0.069 4.593 4.660 0.003 0.000 0.309 226 W C 1.652 178.257 176.519 0.143 0.000 1.206 226 W CA 1.008 58.485 57.345 0.220 0.000 1.284 226 W CB -0.392 29.200 29.460 0.220 0.000 1.145 226 W HN 0.286 nan 8.180 nan 0.000 0.502 227 L N 0.498 121.819 121.223 0.164 0.000 2.046 227 L HA -0.259 4.084 4.340 0.005 0.000 0.208 227 L C 2.691 179.590 176.870 0.047 0.000 1.077 227 L CA 1.173 55.983 54.840 -0.050 0.000 0.747 227 L CB -0.987 40.756 42.059 -0.528 0.000 0.896 227 L HN -0.215 nan 8.230 nan 0.000 0.432 228 K N 0.221 120.646 120.400 0.042 0.000 2.009 228 K HA -0.221 4.102 4.320 0.005 0.000 0.210 228 K C 2.240 178.774 176.600 -0.109 0.000 1.049 228 K CA 1.387 57.644 56.287 -0.051 0.000 0.929 228 K CB -0.369 31.691 32.500 -0.733 0.000 0.714 228 K HN 0.067 nan 8.250 nan 0.000 0.440 229 R N 0.209 120.566 120.500 -0.238 0.000 2.096 229 R HA -0.093 4.250 4.340 0.005 0.000 0.235 229 R C 1.857 177.699 176.300 -0.764 0.000 1.127 229 R CA 1.585 57.366 56.100 -0.532 0.000 0.968 229 R CB -0.264 29.531 30.300 -0.842 0.000 0.861 229 R HN 0.144 nan 8.270 nan 0.000 0.440 230 F N -1.686 118.128 119.950 -0.227 0.000 2.637 230 F HA 0.326 4.857 4.527 0.006 0.000 0.284 230 F C 1.828 177.576 175.800 -0.085 0.000 1.105 230 F CA -0.148 57.723 58.000 -0.214 0.000 1.356 230 F CB -0.044 38.720 39.000 -0.393 0.000 1.096 230 F HN -0.128 nan 8.300 nan 0.000 0.616 231 I N 0.205 120.842 120.570 0.111 0.000 2.286 231 I HA -0.195 3.978 4.170 0.005 0.000 0.245 231 I C 1.176 177.332 176.117 0.065 0.000 1.104 231 I CA 1.387 62.750 61.300 0.105 0.000 1.397 231 I CB -0.171 37.934 38.000 0.175 0.000 1.072 231 I HN -0.004 nan 8.210 nan 0.000 0.417 232 D N 0.098 120.557 120.400 0.099 0.000 2.349 232 D HA 0.059 4.702 4.640 0.005 0.000 0.214 232 D C 0.692 177.079 176.300 0.146 0.000 1.063 232 D CA 0.277 54.339 54.000 0.103 0.000 0.847 232 D CB 0.343 41.207 40.800 0.106 0.000 0.933 232 D HN -0.011 nan 8.370 nan 0.000 0.513 233 S N 0.862 116.600 115.700 0.063 0.000 3.641 233 S HA -0.200 4.273 4.470 0.005 0.000 0.346 233 S C -0.078 174.539 174.600 0.027 0.000 1.074 233 S CA 0.495 58.716 58.200 0.035 0.000 1.026 233 S CB -1.142 62.133 63.200 0.125 0.000 0.908 233 S HN 0.337 nan 8.310 nan 0.000 0.479 234 D N 1.945 122.357 120.400 0.019 0.000 2.441 234 D HA 0.305 4.948 4.640 0.005 0.000 0.221 234 D C 1.378 177.733 176.300 0.092 0.000 1.156 234 D CA 0.349 54.409 54.000 0.100 0.000 0.896 234 D CB 0.743 41.654 40.800 0.185 0.000 1.028 234 D HN 0.437 nan 8.370 nan 0.000 0.509 235 T N 0.951 115.531 114.554 0.043 0.000 3.160 235 T HA -0.019 4.334 4.350 0.005 0.000 0.257 235 T C 1.541 176.249 174.700 0.013 0.000 1.147 235 T CA 0.278 62.384 62.100 0.010 0.000 1.064 235 T CB -0.027 68.836 68.868 -0.007 0.000 0.949 235 T HN 0.309 nan 8.240 nan 0.000 0.526 236 R N -0.296 120.234 120.500 0.049 0.000 2.189 236 R HA 0.047 4.390 4.340 0.005 0.000 0.223 236 R C 1.011 177.215 176.300 -0.160 0.000 1.092 236 R CA 0.957 57.020 56.100 -0.062 0.000 0.989 236 R CB -0.373 29.887 30.300 -0.067 0.000 0.876 236 R HN 0.474 nan 8.270 nan 0.000 0.457 237 Y N 0.157 120.480 120.300 0.037 0.000 2.466 237 Y HA 0.040 4.595 4.550 0.009 0.000 0.272 237 Y C 1.980 177.911 175.900 0.052 0.000 1.169 237 Y CA 0.033 58.231 58.100 0.162 0.000 1.285 237 Y CB 0.213 38.820 38.460 0.245 0.000 1.078 237 Y HN 0.020 nan 8.280 nan 0.000 0.523 238 E N 1.316 121.544 120.200 0.048 0.000 2.153 238 E HA -0.255 4.098 4.350 0.005 0.000 0.194 238 E C 2.027 178.599 176.600 -0.046 0.000 0.988 238 E CA 1.615 58.035 56.400 0.033 0.000 0.811 238 E CB -0.060 29.640 29.700 0.002 0.000 0.746 238 E HN 0.672 nan 8.360 nan 0.000 0.466 239 Q N -0.767 118.875 119.800 -0.264 0.000 2.226 239 Q HA -0.174 4.169 4.340 0.005 0.000 0.204 239 Q C 1.350 177.133 176.000 -0.362 0.000 0.975 239 Q CA 1.396 56.969 55.803 -0.383 0.000 0.866 239 Q CB -0.440 27.934 28.738 -0.607 0.000 0.915 239 Q HN 0.342 nan 8.270 nan 0.000 0.440 240 F N 0.527 120.530 119.950 0.087 0.000 2.615 240 F HA 0.175 4.700 4.527 -0.004 0.000 0.297 240 F C 1.642 177.583 175.800 0.236 0.000 1.124 240 F CA 0.417 58.490 58.000 0.121 0.000 1.451 240 F CB 0.082 39.142 39.000 0.100 0.000 1.103 240 F HN -0.010 nan 8.300 nan 0.000 0.569 241 L N -2.118 119.333 121.223 0.380 0.000 2.425 241 L HA 0.171 4.514 4.340 0.005 0.000 0.215 241 L C 0.076 177.076 176.870 0.216 0.000 1.065 241 L CA 0.192 55.292 54.840 0.433 0.000 0.842 241 L CB 0.128 42.570 42.059 0.638 0.000 1.033 241 L HN -0.042 nan 8.230 nan 0.000 0.474 242 c N 0.206 118.863 118.600 0.094 0.000 2.609 242 c HA 0.524 5.097 4.570 0.005 0.000 0.313 242 c C -2.192 171.882 174.090 -0.027 0.000 1.175 242 c CA -1.409 54.917 56.329 -0.005 0.000 1.434 242 c CB 1.757 44.211 42.510 -0.093 0.000 2.005 242 c HN 0.062 nan 8.230 nan 0.000 0.471 243 P HA 0.243 nan 4.420 nan 0.000 0.271 243 P C -0.248 177.029 177.300 -0.039 0.000 1.233 243 P CA -0.088 62.998 63.100 -0.024 0.000 0.789 243 P CB 0.338 32.028 31.700 -0.018 0.000 0.951 244 I N -1.543 119.001 120.570 -0.043 0.000 2.752 244 I HA 0.194 4.367 4.170 0.005 0.000 0.287 244 I C -2.234 173.743 176.117 -0.233 0.000 1.188 244 I CA -1.985 59.210 61.300 -0.174 0.000 1.427 244 I CB -0.890 37.091 38.000 -0.031 0.000 1.365 244 I HN 0.116 nan 8.210 nan 0.000 0.585 245 P HA 0.191 nan 4.420 nan 0.000 0.268 245 P C -0.723 176.484 177.300 -0.154 0.000 1.205 245 P CA -0.121 62.817 63.100 -0.271 0.000 0.771 245 P CB 0.494 31.980 31.700 -0.356 0.000 0.858 246 R N 3.087 123.558 120.500 -0.049 0.000 2.596 246 R HA 0.468 4.811 4.340 0.005 0.000 0.267 246 R C -2.175 174.131 176.300 0.011 0.000 1.026 246 R CA -2.109 53.987 56.100 -0.006 0.000 1.087 246 R CB -0.460 29.844 30.300 0.006 0.000 1.132 246 R HN 0.335 nan 8.270 nan 0.000 0.531 247 P HA -0.057 nan 4.420 nan 0.000 0.266 247 P C -0.290 177.025 177.300 0.025 0.000 1.186 247 P CA 0.449 63.565 63.100 0.027 0.000 0.767 247 P CB 0.566 32.282 31.700 0.027 0.000 0.820 248 S N 1.290 117.006 115.700 0.027 0.000 2.843 248 S HA 0.277 4.750 4.470 0.005 0.000 0.301 248 S C 0.496 175.112 174.600 0.026 0.000 1.206 248 S CA -0.807 57.410 58.200 0.030 0.000 0.875 248 S CB 0.310 63.535 63.200 0.041 0.000 1.248 248 S HN 0.212 nan 8.310 nan 0.000 0.555 249 L N 1.454 122.693 121.223 0.027 0.000 2.141 249 L HA 0.028 4.371 4.340 0.005 0.000 0.209 249 L C 2.419 179.303 176.870 0.023 0.000 1.094 249 L CA 2.631 57.484 54.840 0.022 0.000 0.763 249 L CB -1.399 40.672 42.059 0.020 0.000 0.908 249 L HN 1.087 nan 8.230 nan 0.000 0.437 250 T N -4.055 110.519 114.554 0.033 0.000 3.015 250 T HA 0.200 4.553 4.350 0.005 0.000 0.250 250 T C 0.922 175.639 174.700 0.027 0.000 1.057 250 T CA -0.116 62.005 62.100 0.035 0.000 1.066 250 T CB 0.213 69.115 68.868 0.057 0.000 0.959 250 T HN 0.069 nan 8.240 nan 0.000 0.488 251 I N 1.860 122.447 120.570 0.028 0.000 2.330 251 I HA 0.530 4.703 4.170 0.005 0.000 0.289 251 I C 1.286 177.403 176.117 -0.001 0.000 1.001 251 I CA -0.907 60.396 61.300 0.005 0.000 1.193 251 I CB 1.701 39.713 38.000 0.021 0.000 1.345 251 I HN 0.154 nan 8.210 nan 0.000 0.461 252 A N 5.172 127.979 122.820 -0.021 0.000 1.930 252 A HA 0.069 4.392 4.320 0.005 0.000 0.215 252 A C 0.763 178.349 177.584 0.003 0.000 1.176 252 A CA 1.010 53.043 52.037 -0.006 0.000 0.632 252 A CB 0.147 19.142 19.000 -0.008 0.000 0.819 252 A HN 0.764 nan 8.150 nan 0.000 0.445 253 E N -2.811 117.375 120.200 -0.023 0.000 2.375 253 E HA 0.492 4.845 4.350 0.005 0.000 0.280 253 E C -2.319 174.267 176.600 -0.025 0.000 0.972 253 E CA -0.685 55.722 56.400 0.012 0.000 0.782 253 E CB 1.379 31.118 29.700 0.064 0.000 1.229 253 E HN 0.146 nan 8.360 nan 0.000 0.439 254 Y N 2.637 122.882 120.300 -0.092 0.000 2.396 254 Y HA 0.509 5.064 4.550 0.008 0.000 0.332 254 Y C -1.372 174.500 175.900 -0.047 0.000 1.034 254 Y CA -0.549 57.466 58.100 -0.141 0.000 1.057 254 Y CB 1.378 39.743 38.460 -0.158 0.000 1.220 254 Y HN 0.515 nan 8.280 nan 0.000 0.440 255 R N 3.186 123.673 120.500 -0.021 0.000 2.778 255 R HA 0.914 5.257 4.340 0.005 0.000 0.277 255 R C -0.575 175.809 176.300 0.141 0.000 0.977 255 R CA -1.008 55.140 56.100 0.079 0.000 0.950 255 R CB 2.234 32.504 30.300 -0.049 0.000 1.165 255 R HN 0.868 nan 8.270 nan 0.000 0.474 256 G N -0.895 108.099 108.800 0.324 0.000 2.548 256 G HA2 0.319 4.282 3.960 0.005 0.000 0.301 256 G HA3 0.319 4.282 3.960 0.005 0.000 0.301 256 G C -0.581 174.539 174.900 0.368 0.000 1.349 256 G CA -0.499 44.856 45.100 0.424 0.000 0.792 256 G HN 0.493 nan 8.290 nan 0.000 0.481 257 T N -2.640 112.142 114.554 0.380 0.000 3.339 257 T HA 0.320 4.673 4.350 0.005 0.000 0.292 257 T C 0.529 175.346 174.700 0.194 0.000 1.012 257 T CA -0.271 61.995 62.100 0.278 0.000 0.937 257 T CB -0.905 68.133 68.868 0.283 0.000 1.164 257 T HN 0.605 nan 8.240 nan 0.000 0.509 258 c N 4.345 122.996 118.600 0.085 0.000 2.641 258 c HA 0.319 4.892 4.570 0.005 0.000 0.412 258 c C -0.929 173.156 174.090 -0.010 0.000 1.312 258 c CA -0.916 55.349 56.329 -0.106 0.000 1.838 258 c CB -0.267 42.194 42.510 -0.082 0.000 2.682 258 c HN 0.547 nan 8.230 nan 0.000 0.627 259 P HA 0.225 nan 4.420 nan 0.000 0.274 259 P C -0.734 176.547 177.300 -0.032 0.000 1.231 259 P CA -0.016 63.035 63.100 -0.082 0.000 0.790 259 P CB 0.316 32.005 31.700 -0.018 0.000 0.951 260 H N -0.342 118.808 119.070 0.134 0.000 2.629 260 H HA 0.196 4.754 4.556 0.005 0.000 0.357 260 H C 1.435 176.838 175.328 0.126 0.000 1.121 260 H CA 0.186 56.337 56.048 0.171 0.000 1.406 260 H CB 0.792 30.689 29.762 0.224 0.000 1.456 260 H HN 0.480 nan 8.280 nan 0.000 0.579 261 T N -1.560 113.166 114.554 0.288 0.000 2.969 261 T HA 0.122 4.475 4.350 0.005 0.000 0.250 261 T C 0.882 175.678 174.700 0.161 0.000 1.021 261 T CA -0.272 61.932 62.100 0.174 0.000 1.003 261 T CB 0.185 69.131 68.868 0.130 0.000 1.040 261 T HN 0.378 nan 8.240 nan 0.000 0.492 262 S N 0.000 115.828 115.700 0.213 0.000 2.498 262 S HA 0.000 4.473 4.470 0.005 0.000 0.327 262 S CA 0.000 58.312 58.200 0.187 0.000 1.107 262 S CB 0.000 63.380 63.200 0.300 0.000 0.593 262 S HN 0.000 nan 8.310 nan 0.000 0.517