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 2qli_1_A DATA FIRST_RESID 6 DATA SEQUENCE EVIKEFMRFK QHMEGSVNGH EFEIEGEGEG RPYEGTQTAR LKVTKGGPLP DATA SEQUENCE FAWDILSPQI XXXSKAYVKH PADIPDYLKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GEFIYKVKVR GTNFPSDGPV MQKKTMGWEA SSERMYPEDG DATA SEQUENCE ALKGEMKMRL RLKDGGHYDA EVKTTYMAKK PVQLPGAYKT DIKLDITSHN DATA SEQUENCE EDYTIVEQYE RAEGRHS 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.624 176.600 0.040 0.000 1.382 6 E CA 0.000 56.426 56.400 0.043 0.000 0.976 6 E CB 0.000 29.732 29.700 0.053 0.000 0.812 7 V N -0.945 118.997 119.914 0.046 0.000 2.788 7 V HA 0.386 4.507 4.120 0.001 0.000 0.251 7 V C 1.111 177.175 176.094 -0.049 0.000 1.068 7 V CA 0.897 63.199 62.300 0.004 0.000 1.090 7 V CB -0.405 31.431 31.823 0.022 0.000 0.710 7 V HN 0.739 nan 8.190 nan 0.000 0.467 8 I N 2.863 123.441 120.570 0.014 0.000 2.291 8 I HA 0.347 4.518 4.170 0.001 0.000 0.290 8 I C 0.166 176.360 176.117 0.128 0.000 1.050 8 I CA -0.465 60.819 61.300 -0.028 0.000 1.245 8 I CB 0.723 38.712 38.000 -0.020 0.000 1.405 8 I HN 0.127 nan 8.210 nan 0.000 0.478 9 K N 5.361 125.795 120.400 0.057 0.000 2.120 9 K HA 0.186 4.507 4.320 0.001 0.000 0.245 9 K C 0.965 177.722 176.600 0.261 0.000 1.024 9 K CA -0.367 56.003 56.287 0.137 0.000 0.906 9 K CB 0.803 33.349 32.500 0.076 0.000 1.051 9 K HN 0.462 nan 8.250 nan 0.000 0.491 10 E N 0.077 120.431 120.200 0.257 0.000 2.268 10 E HA -0.117 4.234 4.350 0.001 0.000 0.195 10 E C -0.106 176.700 176.600 0.343 0.000 0.995 10 E CA 0.858 57.451 56.400 0.322 0.000 0.836 10 E CB 0.043 29.866 29.700 0.205 0.000 0.763 10 E HN 0.305 nan 8.360 nan 0.000 0.491 11 F N 0.843 120.874 119.950 0.135 0.000 2.493 11 F HA 0.386 4.914 4.527 0.002 0.000 0.329 11 F C -0.917 174.945 175.800 0.104 0.000 1.126 11 F CA -0.861 57.220 58.000 0.135 0.000 0.937 11 F CB 1.056 40.117 39.000 0.102 0.000 1.146 11 F HN -0.316 nan 8.300 nan 0.000 0.442 12 M N 6.215 125.544 119.600 -0.452 0.000 2.378 12 M HA 0.433 4.914 4.480 0.001 0.000 0.289 12 M C -0.708 175.381 176.300 -0.352 0.000 1.136 12 M CA -0.488 54.604 55.300 -0.347 0.000 0.917 12 M CB 2.764 35.243 32.600 -0.201 0.000 1.669 12 M HN 0.638 nan 8.290 nan 0.000 0.461 13 R N 1.658 121.989 120.500 -0.283 0.000 2.532 13 R HA 0.823 5.164 4.340 0.001 0.000 0.272 13 R C -0.899 175.466 176.300 0.108 0.000 1.032 13 R CA -0.378 55.642 56.100 -0.133 0.000 1.089 13 R CB 1.355 31.577 30.300 -0.130 0.000 1.098 13 R HN 0.596 nan 8.270 nan 0.000 0.526 14 F N -1.521 118.427 119.950 -0.003 0.000 2.613 14 F HA 0.653 5.180 4.527 0.001 0.000 0.314 14 F C -1.176 174.570 175.800 -0.091 0.000 1.075 14 F CA -1.371 56.576 58.000 -0.089 0.000 0.945 14 F CB 1.280 40.139 39.000 -0.236 0.000 1.310 14 F HN -0.003 nan 8.300 nan 0.000 0.467 15 K N 1.719 122.220 120.400 0.168 0.000 2.318 15 K HA 0.504 4.825 4.320 0.001 0.000 0.249 15 K C -1.629 175.125 176.600 0.256 0.000 0.942 15 K CA -0.675 55.709 56.287 0.161 0.000 0.808 15 K CB 2.074 34.629 32.500 0.092 0.000 1.189 15 K HN 0.972 nan 8.250 nan 0.000 0.428 16 Q N 1.239 121.225 119.800 0.310 0.000 2.309 16 Q HA 0.315 4.656 4.340 0.001 0.000 0.273 16 Q C -1.827 174.367 176.000 0.324 0.000 1.040 16 Q CA -0.664 55.364 55.803 0.374 0.000 0.834 16 Q CB 1.834 30.897 28.738 0.543 0.000 1.345 16 Q HN 0.710 nan 8.270 nan 0.000 0.414 17 H N 3.948 123.134 119.070 0.193 0.000 2.589 17 H HA 0.594 5.151 4.556 0.001 0.000 0.351 17 H C -1.636 173.768 175.328 0.126 0.000 1.074 17 H CA -0.549 55.585 56.048 0.143 0.000 1.203 17 H CB 1.490 31.308 29.762 0.094 0.000 1.558 17 H HN 0.694 nan 8.280 nan 0.000 0.522 18 M N 5.152 124.418 119.600 -0.556 0.000 2.326 18 M HA 0.382 4.863 4.480 0.001 0.000 0.306 18 M C -1.589 174.381 176.300 -0.551 0.000 1.054 18 M CA -0.410 54.674 55.300 -0.360 0.000 0.922 18 M CB 1.715 34.308 32.600 -0.011 0.000 1.632 18 M HN 0.879 nan 8.290 nan 0.000 0.436 19 E N 3.325 123.276 120.200 -0.416 0.000 2.410 19 E HA 0.971 5.321 4.350 0.001 0.000 0.269 19 E C -0.577 175.698 176.600 -0.542 0.000 0.937 19 E CA -1.120 55.024 56.400 -0.427 0.000 0.793 19 E CB 2.551 32.146 29.700 -0.175 0.000 1.314 19 E HN 0.910 nan 8.360 nan 0.000 0.447 20 G N 0.134 108.444 108.800 -0.817 0.000 2.368 20 G HA2 0.392 4.353 3.960 0.001 0.000 0.269 20 G HA3 0.392 4.353 3.960 0.001 0.000 0.269 20 G C -1.366 173.153 174.900 -0.634 0.000 1.291 20 G CA -0.256 44.482 45.100 -0.604 0.000 0.903 20 G HN 1.203 nan 8.290 nan 0.000 0.483 21 S N -1.879 113.740 115.700 -0.134 0.000 2.537 21 S HA 0.721 5.192 4.470 0.001 0.000 0.271 21 S C -1.516 173.213 174.600 0.214 0.000 1.148 21 S CA -0.515 57.780 58.200 0.158 0.000 0.868 21 S CB 1.847 65.081 63.200 0.057 0.000 1.115 21 S HN 1.653 nan 8.310 nan 0.000 0.461 22 V N 2.382 122.410 119.914 0.189 0.000 2.525 22 V HA 0.532 4.653 4.120 0.001 0.000 0.299 22 V C -0.399 175.702 176.094 0.012 0.000 1.034 22 V CA -0.831 61.400 62.300 -0.116 0.000 0.863 22 V CB 1.050 32.303 31.823 -0.949 0.000 0.999 22 V HN 1.066 nan 8.190 nan 0.000 0.423 23 N N 3.777 122.522 118.700 0.074 0.000 2.727 23 N HA -0.202 4.539 4.740 0.001 0.000 0.249 23 N C 1.160 176.749 175.510 0.132 0.000 1.048 23 N CA 1.901 55.015 53.050 0.108 0.000 0.714 23 N CB -1.012 37.541 38.487 0.110 0.000 0.959 23 N HN 1.579 nan 8.380 nan 0.000 0.544 24 G N -1.611 107.264 108.800 0.125 0.000 2.205 24 G HA2 -0.377 3.584 3.960 0.001 0.000 0.261 24 G HA3 -0.377 3.584 3.960 0.001 0.000 0.261 24 G C -0.106 174.895 174.900 0.169 0.000 0.980 24 G CA 0.638 45.810 45.100 0.119 0.000 0.632 24 G HN 0.864 nan 8.290 nan 0.000 0.533 25 H N 1.559 120.727 119.070 0.164 0.000 2.594 25 H HA 0.580 5.137 4.556 0.003 0.000 0.304 25 H C 0.151 175.674 175.328 0.325 0.000 1.068 25 H CA -0.525 55.665 56.048 0.236 0.000 1.308 25 H CB 0.574 30.516 29.762 0.299 0.000 1.409 25 H HN 0.230 nan 8.280 nan 0.000 0.460 26 E N 5.145 125.336 120.200 -0.015 0.000 2.301 26 E HA 0.191 4.541 4.350 0.001 0.000 0.275 26 E C -0.785 175.917 176.600 0.170 0.000 1.030 26 E CA -0.308 56.104 56.400 0.021 0.000 0.852 26 E CB 1.429 31.083 29.700 -0.076 0.000 1.060 26 E HN 0.527 nan 8.360 nan 0.000 0.401 27 F N -1.191 118.826 119.950 0.112 0.000 2.711 27 F HA 0.590 5.118 4.527 0.002 0.000 0.313 27 F C -0.819 175.043 175.800 0.103 0.000 1.141 27 F CA -1.058 57.027 58.000 0.143 0.000 0.941 27 F CB 1.384 40.537 39.000 0.254 0.000 1.349 27 F HN 0.172 nan 8.300 nan 0.000 0.464 28 E N 1.536 121.883 120.200 0.244 0.000 2.314 28 E HA 0.685 5.036 4.350 0.001 0.000 0.272 28 E C -1.538 175.233 176.600 0.285 0.000 0.884 28 E CA -0.815 55.675 56.400 0.151 0.000 0.753 28 E CB 3.409 33.210 29.700 0.169 0.000 1.213 28 E HN 0.600 nan 8.360 nan 0.000 0.432 29 I N 1.468 122.165 120.570 0.211 0.000 2.608 29 I HA 0.297 4.468 4.170 0.001 0.000 0.295 29 I C -0.499 175.736 176.117 0.198 0.000 1.049 29 I CA -0.560 60.895 61.300 0.258 0.000 1.063 29 I CB 2.166 40.374 38.000 0.347 0.000 1.248 29 I HN 0.380 nan 8.210 nan 0.000 0.424 30 E N 2.750 123.088 120.200 0.231 0.000 2.212 30 E HA 0.702 5.053 4.350 0.001 0.000 0.268 30 E C -0.615 176.118 176.600 0.222 0.000 0.902 30 E CA -0.665 55.874 56.400 0.230 0.000 0.779 30 E CB 2.558 32.379 29.700 0.203 0.000 1.172 30 E HN 0.770 nan 8.360 nan 0.000 0.409 31 G N 1.576 110.517 108.800 0.235 0.000 2.642 31 G HA2 0.568 4.528 3.960 0.001 0.000 0.293 31 G HA3 0.568 4.528 3.960 0.001 0.000 0.293 31 G C -1.421 173.557 174.900 0.130 0.000 1.341 31 G CA -0.729 44.500 45.100 0.215 0.000 0.916 31 G HN 0.460 nan 8.290 nan 0.000 0.474 32 E N -0.914 119.276 120.200 -0.016 0.000 2.292 32 E HA 0.747 5.098 4.350 0.001 0.000 0.272 32 E C -0.160 176.136 176.600 -0.507 0.000 0.881 32 E CA -0.845 55.433 56.400 -0.204 0.000 0.754 32 E CB 1.801 31.439 29.700 -0.104 0.000 1.201 32 E HN 0.944 nan 8.360 nan 0.000 0.425 33 G N 0.923 109.081 108.800 -1.070 0.000 2.725 33 G HA2 0.696 4.657 3.960 0.001 0.000 0.288 33 G HA3 0.696 4.657 3.960 0.001 0.000 0.288 33 G C -1.456 173.032 174.900 -0.688 0.000 1.399 33 G CA -0.803 43.619 45.100 -1.131 0.000 0.859 33 G HN 0.809 nan 8.290 nan 0.000 0.479 34 E N -1.346 118.646 120.200 -0.347 0.000 2.412 34 E HA 0.738 5.089 4.350 0.001 0.000 0.279 34 E C -0.430 176.128 176.600 -0.070 0.000 0.984 34 E CA -0.888 55.394 56.400 -0.197 0.000 0.788 34 E CB 2.061 31.734 29.700 -0.045 0.000 1.277 34 E HN 1.440 nan 8.360 nan 0.000 0.455 35 G N 0.678 109.475 108.800 -0.005 0.000 2.428 35 G HA2 0.400 4.360 3.960 0.001 0.000 0.304 35 G HA3 0.400 4.360 3.960 0.001 0.000 0.304 35 G C -1.564 173.585 174.900 0.414 0.000 1.303 35 G CA -1.082 44.164 45.100 0.243 0.000 0.825 35 G HN 0.367 nan 8.290 nan 0.000 0.484 36 R N 0.889 121.658 120.500 0.448 0.000 2.363 36 R HA 0.332 4.673 4.340 0.001 0.000 0.297 36 R C -2.043 174.426 176.300 0.281 0.000 1.208 36 R CA -1.558 54.755 56.100 0.355 0.000 1.121 36 R CB 2.394 32.887 30.300 0.322 0.000 1.124 36 R HN 0.192 nan 8.270 nan 0.000 0.561 37 P HA -0.158 nan 4.420 nan 0.000 0.218 37 P C 0.257 177.438 177.300 -0.198 0.000 1.148 37 P CA 1.280 64.234 63.100 -0.243 0.000 0.822 37 P CB 0.163 31.486 31.700 -0.628 0.000 0.784 38 Y N -0.761 119.588 120.300 0.080 0.000 2.544 38 Y HA 0.012 4.563 4.550 0.002 0.000 0.286 38 Y C 2.014 177.969 175.900 0.093 0.000 1.141 38 Y CA 0.500 58.648 58.100 0.079 0.000 1.299 38 Y CB -0.417 38.081 38.460 0.063 0.000 1.030 38 Y HN -0.047 nan 8.280 nan 0.000 0.543 39 E N -0.587 119.749 120.200 0.226 0.000 2.472 39 E HA 0.141 4.492 4.350 0.001 0.000 0.196 39 E C 1.690 178.378 176.600 0.146 0.000 1.033 39 E CA 0.666 57.174 56.400 0.180 0.000 0.886 39 E CB 0.119 29.934 29.700 0.192 0.000 0.944 39 E HN 0.405 nan 8.360 nan 0.000 0.492 40 G N 2.398 111.282 108.800 0.141 0.000 2.176 40 G HA2 -0.270 3.691 3.960 0.001 0.000 0.252 40 G HA3 -0.270 3.691 3.960 0.001 0.000 0.252 40 G C 0.373 175.332 174.900 0.099 0.000 1.024 40 G CA 0.918 46.083 45.100 0.109 0.000 0.755 40 G HN 0.335 nan 8.290 nan 0.000 0.507 41 T N -2.442 112.211 114.554 0.164 0.000 2.887 41 T HA 0.798 5.149 4.350 0.001 0.000 0.288 41 T C -0.619 174.142 174.700 0.101 0.000 1.021 41 T CA 0.061 62.225 62.100 0.106 0.000 1.000 41 T CB 2.534 71.555 68.868 0.254 0.000 1.034 41 T HN 1.294 nan 8.240 nan 0.000 0.467 42 Q N -0.017 119.759 119.800 -0.040 0.000 2.527 42 Q HA 0.654 4.995 4.340 0.001 0.000 0.280 42 Q C -1.475 174.562 176.000 0.061 0.000 0.977 42 Q CA -1.233 54.530 55.803 -0.068 0.000 0.837 42 Q CB 1.572 30.060 28.738 -0.417 0.000 1.454 42 Q HN 0.834 nan 8.270 nan 0.000 0.387 43 T N -1.688 112.929 114.554 0.104 0.000 2.916 43 T HA 0.961 5.312 4.350 0.001 0.000 0.292 43 T C -0.739 173.989 174.700 0.046 0.000 1.055 43 T CA -0.376 61.814 62.100 0.150 0.000 1.009 43 T CB 1.972 70.944 68.868 0.173 0.000 1.118 43 T HN 1.045 nan 8.240 nan 0.000 0.497 44 A N 1.136 124.005 122.820 0.083 0.000 2.549 44 A HA 0.836 5.157 4.320 0.001 0.000 0.297 44 A C -1.255 176.367 177.584 0.064 0.000 1.061 44 A CA -1.107 50.941 52.037 0.020 0.000 0.690 44 A CB 1.596 20.713 19.000 0.195 0.000 1.287 44 A HN 0.665 nan 8.150 nan 0.000 0.402 45 R N 0.965 121.476 120.500 0.018 0.000 2.310 45 R HA 0.683 5.024 4.340 0.001 0.000 0.324 45 R C -0.871 175.480 176.300 0.084 0.000 0.955 45 R CA -0.480 55.642 56.100 0.037 0.000 0.830 45 R CB 0.982 31.285 30.300 0.005 0.000 1.154 45 R HN 0.507 nan 8.270 nan 0.000 0.458 46 L N 2.811 124.100 121.223 0.109 0.000 2.334 46 L HA 0.630 4.971 4.340 0.001 0.000 0.273 46 L C -0.023 176.905 176.870 0.097 0.000 1.013 46 L CA -0.703 54.248 54.840 0.186 0.000 0.816 46 L CB 1.523 43.806 42.059 0.373 0.000 1.278 46 L HN 0.624 nan 8.230 nan 0.000 0.431 47 K N 0.472 120.963 120.400 0.152 0.000 2.498 47 K HA 0.637 4.958 4.320 0.001 0.000 0.254 47 K C -1.554 175.154 176.600 0.181 0.000 0.933 47 K CA -0.764 55.589 56.287 0.110 0.000 0.806 47 K CB 2.167 34.712 32.500 0.075 0.000 1.301 47 K HN 0.155 nan 8.250 nan 0.000 0.432 48 V N 3.404 123.419 119.914 0.167 0.000 2.427 48 V HA 0.063 4.184 4.120 0.001 0.000 0.268 48 V C 1.087 177.281 176.094 0.167 0.000 1.046 48 V CA 0.267 62.693 62.300 0.211 0.000 0.970 48 V CB 0.636 32.573 31.823 0.190 0.000 1.001 48 V HN 1.090 nan 8.190 nan 0.000 0.476 49 T N 1.068 115.735 114.554 0.188 0.000 3.014 49 T HA 0.179 4.530 4.350 0.001 0.000 0.250 49 T C 0.462 175.248 174.700 0.143 0.000 1.060 49 T CA -0.173 62.017 62.100 0.151 0.000 1.040 49 T CB 0.348 69.311 68.868 0.157 0.000 0.971 49 T HN 0.389 nan 8.240 nan 0.000 0.497 50 K N -0.058 120.446 120.400 0.172 0.000 2.525 50 K HA 0.641 4.962 4.320 0.001 0.000 0.254 50 K C 0.574 177.299 176.600 0.209 0.000 0.934 50 K CA -0.426 55.953 56.287 0.154 0.000 0.802 50 K CB 1.051 33.624 32.500 0.123 0.000 1.295 50 K HN 0.651 nan 8.250 nan 0.000 0.433 51 G N 0.431 109.341 108.800 0.182 0.000 2.141 51 G HA2 -0.177 3.784 3.960 0.001 0.000 0.242 51 G HA3 -0.177 3.784 3.960 0.001 0.000 0.242 51 G C 0.451 175.561 174.900 0.351 0.000 0.982 51 G CA -0.003 45.255 45.100 0.265 0.000 0.662 51 G HN 1.137 nan 8.290 nan 0.000 0.527 52 G N 0.266 109.188 108.800 0.203 0.000 2.448 52 G HA2 0.702 4.663 3.960 0.001 0.000 0.285 52 G HA3 0.702 4.663 3.960 0.001 0.000 0.285 52 G C -1.183 173.773 174.900 0.093 0.000 1.176 52 G CA -0.454 44.721 45.100 0.124 0.000 0.852 52 G HN 0.313 nan 8.290 nan 0.000 0.530 53 P HA 0.276 nan 4.420 nan 0.000 0.274 53 P C -0.271 176.950 177.300 -0.131 0.000 1.231 53 P CA -0.433 62.652 63.100 -0.025 0.000 0.790 53 P CB 1.204 32.883 31.700 -0.036 0.000 0.951 54 L N 3.767 124.829 121.223 -0.267 0.000 2.380 54 L HA 0.206 4.547 4.340 0.001 0.000 0.273 54 L C -1.249 175.240 176.870 -0.636 0.000 1.138 54 L CA -1.525 52.936 54.840 -0.632 0.000 0.832 54 L CB 0.477 41.926 42.059 -1.017 0.000 1.124 54 L HN 0.309 nan 8.230 nan 0.000 0.454 55 P HA 0.076 nan 4.420 nan 0.000 0.256 55 P C -0.754 176.421 177.300 -0.207 0.000 1.384 55 P CA 0.232 63.133 63.100 -0.333 0.000 0.879 55 P CB -0.246 31.313 31.700 -0.235 0.000 1.403 56 F N -2.391 117.389 119.950 -0.283 0.000 2.650 56 F HA 0.813 5.340 4.527 0.000 0.000 0.320 56 F C -0.483 175.122 175.800 -0.324 0.000 1.091 56 F CA -2.459 55.351 58.000 -0.317 0.000 0.962 56 F CB 0.391 39.167 39.000 -0.372 0.000 1.363 56 F HN -0.214 nan 8.300 nan 0.000 0.482 57 A N 2.821 125.561 122.820 -0.133 0.000 2.545 57 A HA -0.010 4.311 4.320 0.001 0.000 0.253 57 A C 0.906 178.407 177.584 -0.138 0.000 1.074 57 A CA -0.136 51.761 52.037 -0.232 0.000 0.760 57 A CB -0.504 18.345 19.000 -0.252 0.000 1.005 57 A HN 1.074 nan 8.150 nan 0.000 0.506 58 W N 2.672 123.702 121.300 -0.451 0.000 2.308 58 W HA -0.215 4.445 4.660 0.001 0.000 0.301 58 W C 0.383 176.865 176.519 -0.061 0.000 1.220 58 W CA 2.187 59.369 57.345 -0.272 0.000 1.240 58 W CB -0.047 29.212 29.460 -0.336 0.000 1.142 58 W HN 0.832 nan 8.180 nan 0.000 0.521 59 D N 0.876 121.266 120.400 -0.016 0.000 2.265 59 D HA -0.198 4.443 4.640 0.001 0.000 0.208 59 D C 1.941 178.388 176.300 0.245 0.000 0.977 59 D CA 1.892 55.938 54.000 0.077 0.000 0.871 59 D CB -0.532 40.161 40.800 -0.179 0.000 0.925 59 D HN 0.509 nan 8.370 nan 0.000 0.485 60 I N -2.656 117.970 120.570 0.093 0.000 2.928 60 I HA -0.053 4.118 4.170 0.001 0.000 0.266 60 I C 1.829 178.019 176.117 0.123 0.000 1.234 60 I CA 0.635 62.079 61.300 0.241 0.000 1.483 60 I CB -0.176 37.819 38.000 -0.009 0.000 1.097 60 I HN -0.117 nan 8.210 nan 0.000 0.455 61 L N 1.094 122.233 121.223 -0.140 0.000 2.354 61 L HA 0.025 4.366 4.340 0.001 0.000 0.212 61 L C 2.887 179.604 176.870 -0.256 0.000 1.091 61 L CA 0.933 55.602 54.840 -0.284 0.000 0.828 61 L CB -0.465 41.197 42.059 -0.661 0.000 0.973 61 L HN 0.384 nan 8.230 nan 0.000 0.461 62 S N 0.758 116.318 115.700 -0.234 0.000 2.370 62 S HA -0.087 4.383 4.470 0.001 0.000 0.226 62 S C -0.660 173.982 174.600 0.070 0.000 1.033 62 S CA 0.935 59.153 58.200 0.030 0.000 1.011 62 S CB -1.799 61.589 63.200 0.313 0.000 0.852 62 S HN 0.233 nan 8.310 nan 0.000 0.457 63 P HA 0.104 nan 4.420 nan 0.000 0.242 63 P C 0.767 178.047 177.300 -0.034 0.000 1.197 63 P CA 0.612 63.641 63.100 -0.118 0.000 0.765 63 P CB -0.040 31.465 31.700 -0.324 0.000 0.936 64 Q N -1.201 118.647 119.800 0.081 0.000 2.319 64 Q HA 0.211 4.552 4.340 0.001 0.000 0.202 64 Q C 0.938 177.066 176.000 0.213 0.000 0.896 64 Q CA 0.039 55.996 55.803 0.257 0.000 0.942 64 Q CB 0.174 29.044 28.738 0.220 0.000 1.083 64 Q HN 0.343 nan 8.270 nan 0.000 0.510 70 K N 0.907 121.294 120.400 -0.022 0.000 2.487 70 K HA 0.285 4.606 4.320 0.001 0.000 0.192 70 K C 1.719 178.291 176.600 -0.046 0.000 1.027 70 K CA 0.695 56.930 56.287 -0.087 0.000 1.054 70 K CB -0.045 32.279 32.500 -0.293 0.000 0.824 70 K HN 0.582 nan 8.250 nan 0.000 0.510 71 A N 0.118 122.940 122.820 0.004 0.000 2.172 71 A HA -0.104 4.217 4.320 0.001 0.000 0.216 71 A C 0.347 177.771 177.584 -0.267 0.000 1.154 71 A CA 0.735 52.659 52.037 -0.188 0.000 0.701 71 A CB -0.331 18.278 19.000 -0.650 0.000 0.789 71 A HN 0.211 nan 8.150 nan 0.000 0.465 72 Y N -0.253 119.970 120.300 -0.128 0.000 2.793 72 Y HA 0.463 5.013 4.550 0.001 0.000 0.374 72 Y C -0.343 175.522 175.900 -0.057 0.000 1.135 72 Y CA -0.558 57.497 58.100 -0.076 0.000 1.451 72 Y CB 0.400 38.841 38.460 -0.031 0.000 1.541 72 Y HN -0.062 nan 8.280 nan 0.000 0.546 73 V N 1.507 121.463 119.914 0.071 0.000 2.444 73 V HA 0.245 4.366 4.120 0.001 0.000 0.294 73 V C -0.070 176.087 176.094 0.105 0.000 1.022 73 V CA -1.628 60.709 62.300 0.061 0.000 0.850 73 V CB 1.914 33.781 31.823 0.073 0.000 0.992 73 V HN 0.323 nan 8.190 nan 0.000 0.426 74 K N 3.567 123.985 120.400 0.031 0.000 2.416 74 K HA 0.247 4.568 4.320 0.001 0.000 0.283 74 K C -0.850 175.714 176.600 -0.061 0.000 1.037 74 K CA 0.043 56.362 56.287 0.053 0.000 0.995 74 K CB 0.206 32.732 32.500 0.043 0.000 0.938 74 K HN 0.767 nan 8.250 nan 0.000 0.475 75 H N 3.586 122.652 119.070 -0.007 0.000 2.572 75 H HA 0.343 4.899 4.556 0.001 0.000 0.359 75 H C -2.068 173.229 175.328 -0.051 0.000 1.134 75 H CA -1.641 54.366 56.048 -0.068 0.000 1.187 75 H CB 1.315 31.010 29.762 -0.111 0.000 1.597 75 H HN 0.607 nan 8.280 nan 0.000 0.524 76 P HA 0.075 nan 4.420 nan 0.000 0.272 76 P C 0.251 177.561 177.300 0.016 0.000 1.230 76 P CA -0.303 62.794 63.100 -0.006 0.000 0.788 76 P CB 1.014 32.678 31.700 -0.060 0.000 0.949 77 A N 1.989 124.827 122.820 0.029 0.000 2.070 77 A HA -0.168 4.152 4.320 0.001 0.000 0.220 77 A C 1.440 179.034 177.584 0.017 0.000 1.159 77 A CA 1.726 53.779 52.037 0.027 0.000 0.656 77 A CB -0.979 18.037 19.000 0.027 0.000 0.800 77 A HN 0.678 nan 8.150 nan 0.000 0.453 78 D N -0.671 119.746 120.400 0.028 0.000 2.340 78 D HA 0.087 4.728 4.640 0.001 0.000 0.220 78 D C 0.248 176.556 176.300 0.013 0.000 1.039 78 D CA 0.029 54.056 54.000 0.045 0.000 0.866 78 D CB -0.295 40.570 40.800 0.108 0.000 0.913 78 D HN 0.445 nan 8.370 nan 0.000 0.523 79 I N 1.442 121.966 120.570 -0.077 0.000 2.359 79 I HA 0.246 4.417 4.170 0.001 0.000 0.284 79 I C -2.413 173.608 176.117 -0.160 0.000 1.018 79 I CA -2.329 58.859 61.300 -0.187 0.000 1.173 79 I CB 1.667 39.402 38.000 -0.441 0.000 1.326 79 I HN -0.405 nan 8.210 nan 0.000 0.462 80 P HA -0.061 nan 4.420 nan 0.000 0.264 80 P C -0.453 176.718 177.300 -0.215 0.000 1.193 80 P CA 0.046 63.080 63.100 -0.110 0.000 0.763 80 P CB 0.459 32.131 31.700 -0.046 0.000 0.810 81 D N 2.733 122.969 120.400 -0.274 0.000 2.631 81 D HA -0.004 4.637 4.640 0.001 0.000 0.227 81 D C 0.887 177.035 176.300 -0.253 0.000 1.146 81 D CA -0.441 53.241 54.000 -0.529 0.000 1.009 81 D CB -0.465 40.026 40.800 -0.515 0.000 1.057 81 D HN 0.299 nan 8.370 nan 0.000 0.509 82 Y N 2.560 122.678 120.300 -0.302 0.000 2.102 82 Y HA -0.261 4.290 4.550 0.001 0.000 0.280 82 Y C 1.615 177.366 175.900 -0.250 0.000 1.178 82 Y CA 1.802 59.774 58.100 -0.214 0.000 1.146 82 Y CB -0.063 38.287 38.460 -0.182 0.000 0.968 82 Y HN 0.353 nan 8.280 nan 0.000 0.504 83 L N -0.376 120.630 121.223 -0.361 0.000 2.156 83 L HA -0.179 4.162 4.340 0.001 0.000 0.208 83 L C 2.447 179.214 176.870 -0.172 0.000 1.095 83 L CA 1.354 55.848 54.840 -0.578 0.000 0.770 83 L CB -0.511 41.064 42.059 -0.806 0.000 0.914 83 L HN 0.116 nan 8.230 nan 0.000 0.439 84 K N 0.393 120.753 120.400 -0.067 0.000 2.057 84 K HA -0.115 4.205 4.320 0.001 0.000 0.206 84 K C 2.076 178.772 176.600 0.161 0.000 1.050 84 K CA 1.121 57.487 56.287 0.131 0.000 0.935 84 K CB -0.175 32.305 32.500 -0.034 0.000 0.715 84 K HN 0.232 nan 8.250 nan 0.000 0.439 85 L N 1.294 122.507 121.223 -0.017 0.000 2.265 85 L HA -0.162 4.178 4.340 0.001 0.000 0.215 85 L C 2.452 179.288 176.870 -0.057 0.000 1.117 85 L CA 1.067 55.896 54.840 -0.017 0.000 0.782 85 L CB -0.525 41.502 42.059 -0.054 0.000 0.914 85 L HN 0.252 nan 8.230 nan 0.000 0.441 86 S N -0.684 114.901 115.700 -0.192 0.000 2.474 86 S HA -0.069 4.402 4.470 0.001 0.000 0.235 86 S C 0.691 175.154 174.600 -0.228 0.000 0.997 86 S CA 0.105 58.126 58.200 -0.298 0.000 0.949 86 S CB -0.526 62.387 63.200 -0.478 0.000 0.766 86 S HN 0.147 nan 8.310 nan 0.000 0.517 87 F N 2.596 122.583 119.950 0.062 0.000 2.380 87 F HA 0.389 4.917 4.527 0.001 0.000 0.325 87 F C -0.908 174.927 175.800 0.057 0.000 1.136 87 F CA -2.071 55.993 58.000 0.107 0.000 1.171 87 F CB 0.637 39.752 39.000 0.191 0.000 1.230 87 F HN -0.037 nan 8.300 nan 0.000 0.554 88 P HA -0.058 nan 4.420 nan 0.000 0.235 88 P C 1.045 178.496 177.300 0.252 0.000 1.177 88 P CA 0.871 64.163 63.100 0.321 0.000 0.785 88 P CB 0.125 31.922 31.700 0.161 0.000 0.885 89 E N 0.396 120.651 120.200 0.091 0.000 2.077 89 E HA 0.034 4.385 4.350 0.001 0.000 0.193 89 E C 0.985 177.553 176.600 -0.054 0.000 0.989 89 E CA 1.205 57.620 56.400 0.025 0.000 0.800 89 E CB -0.233 29.459 29.700 -0.013 0.000 0.746 89 E HN 0.227 nan 8.360 nan 0.000 0.452 90 G N -0.676 107.950 108.800 -0.289 0.000 2.447 90 G HA2 -0.081 3.880 3.960 0.001 0.000 0.220 90 G HA3 -0.081 3.880 3.960 0.001 0.000 0.220 90 G C -0.661 174.059 174.900 -0.300 0.000 1.261 90 G CA -0.400 44.332 45.100 -0.613 0.000 1.000 90 G HN 0.354 nan 8.290 nan 0.000 0.515 91 F N -1.831 117.904 119.950 -0.359 0.000 2.711 91 F HA 0.909 5.437 4.527 0.002 0.000 0.313 91 F C -0.656 175.121 175.800 -0.039 0.000 1.141 91 F CA -1.366 56.522 58.000 -0.186 0.000 0.941 91 F CB 1.428 40.312 39.000 -0.193 0.000 1.349 91 F HN 0.614 nan 8.300 nan 0.000 0.464 92 K N 1.472 121.970 120.400 0.163 0.000 2.340 92 K HA 0.493 4.814 4.320 0.001 0.000 0.244 92 K C -1.697 175.091 176.600 0.313 0.000 0.973 92 K CA -0.812 55.499 56.287 0.040 0.000 0.828 92 K CB 2.689 35.176 32.500 -0.022 0.000 1.226 92 K HN 0.851 nan 8.250 nan 0.000 0.437 93 W N 0.889 122.202 121.300 0.022 0.000 3.107 93 W HA 0.528 5.189 4.660 0.003 0.000 0.331 93 W C -1.311 175.133 176.519 -0.126 0.000 1.204 93 W CA -0.655 56.669 57.345 -0.036 0.000 1.184 93 W CB 1.071 30.551 29.460 0.032 0.000 1.421 93 W HN 0.509 nan 8.180 nan 0.000 0.544 94 E N 2.257 122.529 120.200 0.120 0.000 2.292 94 E HA 0.526 4.877 4.350 0.001 0.000 0.272 94 E C -1.335 175.310 176.600 0.075 0.000 0.881 94 E CA -1.020 55.390 56.400 0.016 0.000 0.754 94 E CB 3.725 33.399 29.700 -0.043 0.000 1.201 94 E HN 0.440 nan 8.360 nan 0.000 0.425 95 R N 1.645 122.207 120.500 0.103 0.000 2.725 95 R HA 0.627 4.968 4.340 0.001 0.000 0.277 95 R C -1.957 174.361 176.300 0.031 0.000 0.987 95 R CA -0.724 55.425 56.100 0.082 0.000 0.901 95 R CB 2.259 32.704 30.300 0.241 0.000 1.207 95 R HN 0.352 nan 8.270 nan 0.000 0.463 96 V N 5.352 125.258 119.914 -0.013 0.000 2.588 96 V HA 0.542 4.663 4.120 0.001 0.000 0.304 96 V C -1.033 175.025 176.094 -0.059 0.000 1.042 96 V CA -0.718 61.571 62.300 -0.019 0.000 0.877 96 V CB 1.958 33.763 31.823 -0.030 0.000 0.996 96 V HN 0.830 nan 8.190 nan 0.000 0.425 97 M N 6.723 126.289 119.600 -0.056 0.000 2.167 97 M HA 0.546 5.027 4.480 0.001 0.000 0.333 97 M C -0.666 175.510 176.300 -0.207 0.000 1.030 97 M CA -0.326 54.855 55.300 -0.199 0.000 0.963 97 M CB 1.463 33.917 32.600 -0.243 0.000 1.589 97 M HN 0.512 nan 8.290 nan 0.000 0.431 98 N N 3.540 122.081 118.700 -0.265 0.000 2.501 98 N HA 0.399 5.140 4.740 0.001 0.000 0.245 98 N C -1.339 174.026 175.510 -0.240 0.000 0.974 98 N CA -0.092 52.860 53.050 -0.164 0.000 0.941 98 N CB 0.968 39.390 38.487 -0.109 0.000 1.122 98 N HN 0.419 nan 8.380 nan 0.000 0.507 99 F N 1.003 120.898 119.950 -0.091 0.000 2.382 99 F HA 0.096 4.624 4.527 0.001 0.000 0.331 99 F C 2.197 177.920 175.800 -0.129 0.000 1.121 99 F CA -0.598 57.316 58.000 -0.143 0.000 1.183 99 F CB 0.984 39.944 39.000 -0.066 0.000 1.207 99 F HN 0.475 nan 8.300 nan 0.000 0.555 100 E N 0.173 120.374 120.200 0.001 0.000 2.209 100 E HA -0.242 4.109 4.350 0.001 0.000 0.196 100 E C 0.640 177.302 176.600 0.104 0.000 0.993 100 E CA 1.660 58.078 56.400 0.030 0.000 0.819 100 E CB -0.433 29.280 29.700 0.022 0.000 0.745 100 E HN 0.709 nan 8.360 nan 0.000 0.477 101 D N -0.569 119.954 120.400 0.205 0.000 2.325 101 D HA 0.120 4.761 4.640 0.001 0.000 0.225 101 D C 1.263 177.617 176.300 0.090 0.000 1.096 101 D CA 0.447 54.556 54.000 0.183 0.000 0.844 101 D CB 0.566 41.533 40.800 0.279 0.000 0.925 101 D HN 0.385 nan 8.370 nan 0.000 0.513 102 G N -0.726 108.101 108.800 0.045 0.000 2.213 102 G HA2 -0.167 3.794 3.960 0.001 0.000 0.226 102 G HA3 -0.167 3.794 3.960 0.001 0.000 0.226 102 G C 0.706 175.515 174.900 -0.151 0.000 0.992 102 G CA -0.109 44.971 45.100 -0.034 0.000 0.632 102 G HN 0.769 nan 8.290 nan 0.000 0.511 103 G N -0.548 108.091 108.800 -0.267 0.000 2.491 103 G HA2 0.567 4.528 3.960 0.001 0.000 0.242 103 G HA3 0.567 4.528 3.960 0.001 0.000 0.242 103 G C -0.314 174.265 174.900 -0.534 0.000 1.266 103 G CA 0.611 45.128 45.100 -0.972 0.000 0.844 103 G HN 1.116 nan 8.290 nan 0.000 0.571 104 V N 1.521 121.123 119.914 -0.520 0.000 2.760 104 V HA 0.457 4.578 4.120 0.001 0.000 0.309 104 V C -0.415 175.756 176.094 0.129 0.000 1.077 104 V CA -0.652 61.619 62.300 -0.048 0.000 0.910 104 V CB 2.137 33.924 31.823 -0.061 0.000 1.008 104 V HN 0.593 nan 8.190 nan 0.000 0.424 105 V N 3.362 123.440 119.914 0.274 0.000 2.487 105 V HA 0.686 4.806 4.120 0.001 0.000 0.298 105 V C 0.104 176.277 176.094 0.132 0.000 1.028 105 V CA -0.428 62.027 62.300 0.258 0.000 0.860 105 V CB 2.258 34.311 31.823 0.383 0.000 0.991 105 V HN 1.036 nan 8.190 nan 0.000 0.427 106 T N 1.833 116.437 114.554 0.084 0.000 2.885 106 T HA 0.873 5.224 4.350 0.001 0.000 0.285 106 T C -0.787 173.925 174.700 0.021 0.000 1.019 106 T CA -0.749 61.374 62.100 0.038 0.000 1.010 106 T CB 1.897 70.768 68.868 0.006 0.000 1.022 106 T HN 0.361 nan 8.240 nan 0.000 0.466 107 V N 2.152 122.061 119.914 -0.009 0.000 2.841 107 V HA 0.799 4.920 4.120 0.001 0.000 0.310 107 V C 0.043 176.005 176.094 -0.220 0.000 1.090 107 V CA -0.932 61.308 62.300 -0.101 0.000 0.930 107 V CB 2.201 33.995 31.823 -0.049 0.000 1.014 107 V HN 1.302 nan 8.190 nan 0.000 0.425 108 T N 0.789 115.152 114.554 -0.319 0.000 2.893 108 T HA 0.791 5.142 4.350 0.001 0.000 0.291 108 T C -1.030 173.316 174.700 -0.591 0.000 1.028 108 T CA -0.718 61.147 62.100 -0.392 0.000 0.995 108 T CB 2.429 71.159 68.868 -0.230 0.000 1.051 108 T HN 0.639 nan 8.240 nan 0.000 0.470 109 Q N 1.245 120.588 119.800 -0.762 0.000 2.340 109 Q HA 0.306 4.647 4.340 0.001 0.000 0.276 109 Q C -2.202 173.458 176.000 -0.568 0.000 1.048 109 Q CA -0.445 54.843 55.803 -0.859 0.000 0.832 109 Q CB 2.900 30.581 28.738 -1.761 0.000 1.373 109 Q HN 0.941 nan 8.270 nan 0.000 0.409 110 D N 1.138 121.324 120.400 -0.358 0.000 2.375 110 D HA 0.487 5.128 4.640 0.001 0.000 0.247 110 D C -1.305 174.887 176.300 -0.179 0.000 1.061 110 D CA -0.141 53.715 54.000 -0.241 0.000 0.834 110 D CB 1.683 42.407 40.800 -0.127 0.000 1.247 110 D HN 0.370 nan 8.370 nan 0.000 0.489 111 S N 1.327 116.870 115.700 -0.263 0.000 2.605 111 S HA 0.560 5.031 4.470 0.001 0.000 0.308 111 S C -0.529 174.120 174.600 0.082 0.000 1.113 111 S CA -0.689 57.459 58.200 -0.086 0.000 1.049 111 S CB 1.480 64.346 63.200 -0.557 0.000 1.001 111 S HN 0.550 nan 8.310 nan 0.000 0.480 112 S N 2.589 118.491 115.700 0.337 0.000 2.697 112 S HA 0.795 5.266 4.470 0.001 0.000 0.289 112 S C -1.257 173.670 174.600 0.545 0.000 1.149 112 S CA -0.919 57.515 58.200 0.391 0.000 0.850 112 S CB 1.218 64.524 63.200 0.177 0.000 1.151 112 S HN 0.594 nan 8.310 nan 0.000 0.491 113 L N 0.968 122.455 121.223 0.441 0.000 2.343 113 L HA 0.553 4.894 4.340 0.001 0.000 0.278 113 L C -1.366 175.553 176.870 0.081 0.000 0.996 113 L CA -0.274 54.676 54.840 0.183 0.000 0.831 113 L CB 1.481 43.594 42.059 0.090 0.000 1.232 113 L HN 0.833 nan 8.230 nan 0.000 0.413 114 Q N 3.491 123.298 119.800 0.013 0.000 2.310 114 Q HA 0.222 4.563 4.340 0.001 0.000 0.270 114 Q C -0.773 175.210 176.000 -0.027 0.000 1.025 114 Q CA -0.746 55.063 55.803 0.009 0.000 0.772 114 Q CB 1.977 30.733 28.738 0.030 0.000 1.253 114 Q HN 0.633 nan 8.270 nan 0.000 0.450 115 D N 1.963 122.348 120.400 -0.025 0.000 2.697 115 D HA -0.218 4.423 4.640 0.001 0.000 0.235 115 D C 0.757 177.022 176.300 -0.059 0.000 1.167 115 D CA 1.927 55.908 54.000 -0.031 0.000 0.656 115 D CB -1.003 39.788 40.800 -0.016 0.000 1.025 115 D HN 1.038 nan 8.370 nan 0.000 0.419 116 G N -0.277 108.465 108.800 -0.096 0.000 2.179 116 G HA2 -0.314 3.646 3.960 0.001 0.000 0.260 116 G HA3 -0.314 3.646 3.960 0.001 0.000 0.260 116 G C 0.146 174.909 174.900 -0.229 0.000 0.977 116 G CA 0.551 45.564 45.100 -0.144 0.000 0.641 116 G HN 0.592 nan 8.290 nan 0.000 0.533 117 E N -0.898 119.166 120.200 -0.226 0.000 2.293 117 E HA 0.573 4.923 4.350 0.001 0.000 0.270 117 E C -0.604 175.851 176.600 -0.242 0.000 0.879 117 E CA -0.996 55.260 56.400 -0.240 0.000 0.756 117 E CB 1.373 31.016 29.700 -0.094 0.000 1.208 117 E HN 0.131 nan 8.360 nan 0.000 0.428 118 F N 2.062 121.941 119.950 -0.118 0.000 2.429 118 F HA 0.204 4.732 4.527 0.001 0.000 0.348 118 F C 0.474 176.151 175.800 -0.204 0.000 1.109 118 F CA -0.381 57.510 58.000 -0.182 0.000 1.232 118 F CB 0.594 39.412 39.000 -0.303 0.000 1.157 118 F HN 0.156 nan 8.300 nan 0.000 0.564 119 I N 3.966 124.594 120.570 0.096 0.000 2.410 119 I HA 0.229 4.400 4.170 0.001 0.000 0.286 119 I C -0.986 175.245 176.117 0.191 0.000 1.009 119 I CA -1.109 60.235 61.300 0.074 0.000 1.111 119 I CB 0.913 38.976 38.000 0.106 0.000 1.262 119 I HN 0.367 nan 8.210 nan 0.000 0.443 120 Y N 3.544 123.930 120.300 0.144 0.000 2.352 120 Y HA 0.458 5.009 4.550 0.001 0.000 0.339 120 Y C 0.412 176.351 175.900 0.065 0.000 0.992 120 Y CA -1.379 56.756 58.100 0.057 0.000 1.100 120 Y CB 1.699 40.173 38.460 0.024 0.000 1.192 120 Y HN 0.257 nan 8.280 nan 0.000 0.458 121 K N 2.582 123.078 120.400 0.159 0.000 2.450 121 K HA 0.720 5.041 4.320 0.001 0.000 0.257 121 K C -1.020 175.558 176.600 -0.037 0.000 0.953 121 K CA -0.766 55.583 56.287 0.103 0.000 0.844 121 K CB 1.683 34.234 32.500 0.085 0.000 1.103 121 K HN 0.468 nan 8.250 nan 0.000 0.429 122 V N 2.316 122.195 119.914 -0.057 0.000 2.555 122 V HA 0.566 4.687 4.120 0.001 0.000 0.302 122 V C -0.325 175.675 176.094 -0.157 0.000 1.038 122 V CA -1.129 61.068 62.300 -0.171 0.000 0.887 122 V CB 1.774 33.525 31.823 -0.119 0.000 0.991 122 V HN 0.711 nan 8.190 nan 0.000 0.434 123 K N 3.000 123.284 120.400 -0.193 0.000 2.502 123 K HA 0.735 5.055 4.320 0.001 0.000 0.254 123 K C -1.553 174.970 176.600 -0.129 0.000 0.947 123 K CA -0.585 55.610 56.287 -0.153 0.000 0.834 123 K CB 2.440 34.859 32.500 -0.134 0.000 1.112 123 K HN 0.461 nan 8.250 nan 0.000 0.427 124 V N 3.813 123.677 119.914 -0.084 0.000 2.448 124 V HA 0.463 4.584 4.120 0.001 0.000 0.295 124 V C -0.415 175.689 176.094 0.018 0.000 1.025 124 V CA -0.895 61.410 62.300 0.009 0.000 0.859 124 V CB 1.557 33.464 31.823 0.141 0.000 0.988 124 V HN 0.625 nan 8.190 nan 0.000 0.431 125 R N 3.161 123.680 120.500 0.032 0.000 2.451 125 R HA 0.684 5.025 4.340 0.001 0.000 0.307 125 R C -0.049 176.301 176.300 0.082 0.000 0.965 125 R CA -0.352 55.771 56.100 0.039 0.000 0.865 125 R CB 2.083 32.387 30.300 0.007 0.000 1.174 125 R HN 0.886 nan 8.270 nan 0.000 0.455 126 G N 0.098 108.957 108.800 0.098 0.000 2.482 126 G HA2 0.603 4.564 3.960 0.001 0.000 0.317 126 G HA3 0.603 4.564 3.960 0.001 0.000 0.317 126 G C -0.938 174.060 174.900 0.163 0.000 1.241 126 G CA -0.239 44.974 45.100 0.189 0.000 0.967 126 G HN 0.369 nan 8.290 nan 0.000 0.482 127 T N -0.958 113.671 114.554 0.125 0.000 2.769 127 T HA 0.422 4.773 4.350 0.001 0.000 0.306 127 T C 0.290 174.928 174.700 -0.103 0.000 1.400 127 T CA 0.156 62.291 62.100 0.058 0.000 1.007 127 T CB 1.419 70.301 68.868 0.023 0.000 1.392 127 T HN 1.122 nan 8.240 nan 0.000 0.500 128 N N -0.039 118.631 118.700 -0.050 0.000 2.800 128 N HA -0.152 4.589 4.740 0.001 0.000 0.250 128 N C -0.918 174.484 175.510 -0.179 0.000 1.078 128 N CA 0.815 53.802 53.050 -0.104 0.000 0.804 128 N CB -1.976 36.434 38.487 -0.130 0.000 1.135 128 N HN 0.489 nan 8.380 nan 0.000 0.565 129 F N 0.882 120.818 119.950 -0.023 0.000 2.504 129 F HA 0.291 4.818 4.527 0.001 0.000 0.369 129 F C -1.267 174.514 175.800 -0.032 0.000 1.082 129 F CA -1.400 56.575 58.000 -0.042 0.000 1.216 129 F CB 0.348 39.283 39.000 -0.108 0.000 1.108 129 F HN -0.016 nan 8.300 nan 0.000 0.554 130 P HA 0.011 nan 4.420 nan 0.000 0.268 130 P C 0.489 177.822 177.300 0.056 0.000 1.205 130 P CA -0.007 63.134 63.100 0.069 0.000 0.771 130 P CB 0.883 32.611 31.700 0.047 0.000 0.858 131 S N 1.130 116.852 115.700 0.037 0.000 2.442 131 S HA -0.171 4.300 4.470 0.001 0.000 0.236 131 S C 1.011 175.609 174.600 -0.005 0.000 1.007 131 S CA 1.308 59.520 58.200 0.020 0.000 0.965 131 S CB -0.795 62.416 63.200 0.019 0.000 0.773 131 S HN 0.552 nan 8.310 nan 0.000 0.504 132 D N 0.994 121.389 120.400 -0.007 0.000 2.342 132 D HA 0.303 4.944 4.640 0.001 0.000 0.221 132 D C 0.779 177.051 176.300 -0.046 0.000 1.101 132 D CA -0.070 53.915 54.000 -0.025 0.000 0.837 132 D CB -0.453 40.338 40.800 -0.016 0.000 0.938 132 D HN 0.425 nan 8.370 nan 0.000 0.508 133 G N 1.119 109.887 108.800 -0.053 0.000 2.522 133 G HA2 0.376 4.337 3.960 0.001 0.000 0.304 133 G HA3 0.376 4.337 3.960 0.001 0.000 0.304 133 G C -1.543 173.236 174.900 -0.200 0.000 1.210 133 G CA -1.301 43.734 45.100 -0.108 0.000 0.960 133 G HN -0.125 nan 8.290 nan 0.000 0.497 134 P HA -0.037 nan 4.420 nan 0.000 0.226 134 P C 1.732 178.799 177.300 -0.387 0.000 1.153 134 P CA 0.326 63.195 63.100 -0.385 0.000 0.777 134 P CB 0.271 31.649 31.700 -0.537 0.000 0.794 135 V N 0.033 119.693 119.914 -0.423 0.000 2.302 135 V HA -0.147 3.974 4.120 0.001 0.000 0.243 135 V C 2.557 178.486 176.094 -0.276 0.000 1.036 135 V CA 1.588 63.638 62.300 -0.417 0.000 1.020 135 V CB -0.965 30.445 31.823 -0.689 0.000 0.657 135 V HN 0.011 nan 8.190 nan 0.000 0.453 136 M N -0.599 118.881 119.600 -0.199 0.000 2.394 136 M HA -0.030 4.451 4.480 0.001 0.000 0.264 136 M C 1.796 178.034 176.300 -0.104 0.000 1.073 136 M CA 1.235 56.473 55.300 -0.104 0.000 1.111 136 M CB -0.899 31.677 32.600 -0.041 0.000 1.401 136 M HN 0.330 nan 8.290 nan 0.000 0.448 137 Q N 0.618 120.341 119.800 -0.128 0.000 2.319 137 Q HA 0.116 4.457 4.340 0.001 0.000 0.202 137 Q C -0.148 175.771 176.000 -0.135 0.000 0.896 137 Q CA 0.021 55.756 55.803 -0.113 0.000 0.942 137 Q CB 0.320 28.997 28.738 -0.102 0.000 1.083 137 Q HN 0.469 nan 8.270 nan 0.000 0.510 138 K N 0.132 120.427 120.400 -0.175 0.000 3.257 138 K HA -0.148 4.173 4.320 0.001 0.000 0.270 138 K C -0.055 176.440 176.600 -0.176 0.000 0.984 138 K CA 0.520 56.688 56.287 -0.199 0.000 0.739 138 K CB -1.470 30.918 32.500 -0.187 0.000 1.351 138 K HN -0.053 nan 8.250 nan 0.000 0.463 139 K N -0.817 119.470 120.400 -0.189 0.000 2.455 139 K HA 0.054 4.375 4.320 0.001 0.000 0.206 139 K C 0.590 177.089 176.600 -0.169 0.000 1.027 139 K CA 0.640 56.833 56.287 -0.158 0.000 1.113 139 K CB 0.868 33.279 32.500 -0.149 0.000 0.850 139 K HN 0.582 nan 8.250 nan 0.000 0.503 140 T N -1.416 113.017 114.554 -0.202 0.000 2.934 140 T HA 0.622 4.973 4.350 0.001 0.000 0.283 140 T C 0.469 175.070 174.700 -0.165 0.000 1.005 140 T CA -0.758 61.222 62.100 -0.201 0.000 1.041 140 T CB 1.077 69.790 68.868 -0.259 0.000 1.042 140 T HN 0.103 nan 8.240 nan 0.000 0.505 141 M N 1.403 120.917 119.600 -0.144 0.000 4.045 141 M HA 0.418 4.899 4.480 0.001 0.000 0.498 141 M C 0.425 176.692 176.300 -0.055 0.000 1.896 141 M CA -0.407 54.847 55.300 -0.076 0.000 0.626 141 M CB 0.833 33.406 32.600 -0.045 0.000 1.458 141 M HN 1.311 nan 8.290 nan 0.000 0.556 142 G N 0.265 108.991 108.800 -0.123 0.000 2.699 142 G HA2 -0.172 3.789 3.960 0.001 0.000 0.686 142 G HA3 -0.172 3.789 3.960 0.001 0.000 0.686 142 G C -1.487 173.355 174.900 -0.096 0.000 1.301 142 G CA -1.108 43.956 45.100 -0.060 0.000 0.816 142 G HN 0.474 nan 8.290 nan 0.000 0.595 143 W N 1.455 122.834 121.300 0.131 0.000 2.351 143 W HA 0.539 5.200 4.660 0.001 0.000 0.311 143 W C 0.962 177.545 176.519 0.108 0.000 1.168 143 W CA -0.649 56.768 57.345 0.120 0.000 1.200 143 W CB 0.918 30.436 29.460 0.097 0.000 1.221 143 W HN 0.522 nan 8.180 nan 0.000 0.519 144 E N 1.794 122.199 120.200 0.343 0.000 2.438 144 E HA 0.159 4.510 4.350 0.001 0.000 0.261 144 E C 0.292 177.012 176.600 0.200 0.000 1.103 144 E CA -0.031 56.508 56.400 0.231 0.000 0.959 144 E CB 0.317 30.113 29.700 0.161 0.000 0.958 144 E HN 0.508 nan 8.360 nan 0.000 0.447 145 A N 1.908 124.805 122.820 0.129 0.000 2.531 145 A HA 0.195 4.516 4.320 0.001 0.000 0.236 145 A C 0.095 177.704 177.584 0.040 0.000 1.062 145 A CA 0.119 52.202 52.037 0.077 0.000 0.760 145 A CB 0.192 19.227 19.000 0.058 0.000 0.995 145 A HN 0.429 nan 8.150 nan 0.000 0.501 146 S N 0.357 116.055 115.700 -0.005 0.000 2.648 146 S HA 0.687 5.157 4.470 0.001 0.000 0.305 146 S C -0.240 174.324 174.600 -0.060 0.000 1.094 146 S CA -0.595 57.579 58.200 -0.044 0.000 0.983 146 S CB 1.795 64.933 63.200 -0.103 0.000 1.101 146 S HN 0.672 nan 8.310 nan 0.000 0.514 147 S N 1.470 117.129 115.700 -0.069 0.000 2.707 147 S HA 0.300 4.771 4.470 0.001 0.000 0.312 147 S C -0.810 173.732 174.600 -0.098 0.000 1.116 147 S CA -0.632 57.522 58.200 -0.077 0.000 1.078 147 S CB 0.997 64.164 63.200 -0.055 0.000 0.997 147 S HN 0.689 nan 8.310 nan 0.000 0.477 148 E N 2.531 122.654 120.200 -0.129 0.000 2.146 148 E HA 0.208 4.559 4.350 0.001 0.000 0.282 148 E C -0.041 176.467 176.600 -0.154 0.000 0.989 148 E CA -0.639 55.677 56.400 -0.140 0.000 0.799 148 E CB 0.702 30.301 29.700 -0.169 0.000 1.088 148 E HN 0.459 nan 8.360 nan 0.000 0.397 149 R N 5.662 126.107 120.500 -0.091 0.000 2.248 149 R HA 0.144 4.485 4.340 0.001 0.000 0.328 149 R C -0.649 175.646 176.300 -0.009 0.000 1.067 149 R CA -0.346 55.719 56.100 -0.059 0.000 0.924 149 R CB 0.379 30.670 30.300 -0.015 0.000 1.013 149 R HN 0.455 nan 8.270 nan 0.000 0.454 150 M N 6.244 125.744 119.600 -0.167 0.000 2.238 150 M HA 0.298 4.779 4.480 0.001 0.000 0.350 150 M C -0.994 175.312 176.300 0.011 0.000 1.138 150 M CA -0.712 54.428 55.300 -0.267 0.000 1.040 150 M CB 1.011 33.070 32.600 -0.901 0.000 1.639 150 M HN 0.606 nan 8.290 nan 0.000 0.451 151 Y N 0.790 121.022 120.300 -0.115 0.000 2.558 151 Y HA 0.768 5.319 4.550 0.001 0.000 0.333 151 Y C -3.154 172.714 175.900 -0.053 0.000 1.125 151 Y CA -2.304 55.764 58.100 -0.053 0.000 1.039 151 Y CB 0.927 39.359 38.460 -0.047 0.000 1.331 151 Y HN 0.451 nan 8.280 nan 0.000 0.456 152 P HA 0.270 nan 4.420 nan 0.000 0.279 152 P C -1.130 176.177 177.300 0.012 0.000 1.239 152 P CA 0.109 63.165 63.100 -0.073 0.000 0.789 152 P CB 2.160 33.827 31.700 -0.054 0.000 0.933 153 E N 1.486 121.652 120.200 -0.056 0.000 2.378 153 E HA 0.135 4.486 4.350 0.001 0.000 0.283 153 E C -0.888 175.701 176.600 -0.019 0.000 0.979 153 E CA -0.453 55.957 56.400 0.017 0.000 0.795 153 E CB 0.930 30.689 29.700 0.098 0.000 1.221 153 E HN 0.323 nan 8.360 nan 0.000 0.428 154 D N 2.563 122.963 120.400 0.000 0.000 2.882 154 D HA -0.221 4.420 4.640 0.001 0.000 0.229 154 D C 0.671 176.965 176.300 -0.010 0.000 1.167 154 D CA 1.753 55.751 54.000 -0.003 0.000 0.759 154 D CB -1.419 39.380 40.800 -0.002 0.000 1.088 154 D HN 1.018 nan 8.370 nan 0.000 0.425 155 G N -1.353 107.433 108.800 -0.022 0.000 2.153 155 G HA2 -0.006 3.954 3.960 0.001 0.000 0.252 155 G HA3 -0.006 3.954 3.960 0.001 0.000 0.252 155 G C 0.308 175.192 174.900 -0.026 0.000 0.994 155 G CA 0.836 45.923 45.100 -0.021 0.000 0.698 155 G HN 1.248 nan 8.290 nan 0.000 0.521 156 A N -1.301 121.479 122.820 -0.066 0.000 2.486 156 A HA 0.922 5.243 4.320 0.001 0.000 0.289 156 A C -0.683 176.782 177.584 -0.200 0.000 1.176 156 A CA -0.528 51.469 52.037 -0.067 0.000 0.757 156 A CB 1.674 20.669 19.000 -0.008 0.000 1.337 156 A HN 1.473 nan 8.150 nan 0.000 0.423 157 L N 0.638 121.755 121.223 -0.177 0.000 2.282 157 L HA 0.564 4.905 4.340 0.001 0.000 0.288 157 L C -0.308 176.504 176.870 -0.096 0.000 1.033 157 L CA 0.059 54.768 54.840 -0.218 0.000 0.807 157 L CB 0.739 42.650 42.059 -0.246 0.000 1.209 157 L HN 0.646 nan 8.230 nan 0.000 0.423 158 K N 3.584 123.764 120.400 -0.366 0.000 2.208 158 K HA 0.843 5.163 4.320 0.001 0.000 0.247 158 K C -0.555 175.807 176.600 -0.396 0.000 0.953 158 K CA -0.932 55.085 56.287 -0.450 0.000 0.837 158 K CB 2.041 34.017 32.500 -0.874 0.000 1.131 158 K HN 0.798 nan 8.250 nan 0.000 0.431 159 G N 0.800 109.519 108.800 -0.136 0.000 2.617 159 G HA2 0.384 4.345 3.960 0.001 0.000 0.306 159 G HA3 0.384 4.345 3.960 0.001 0.000 0.306 159 G C -1.587 173.313 174.900 0.001 0.000 1.360 159 G CA -0.302 44.785 45.100 -0.022 0.000 0.983 159 G HN 0.563 nan 8.290 nan 0.000 0.496 160 E N 1.230 121.465 120.200 0.059 0.000 2.248 160 E HA 0.723 5.074 4.350 0.001 0.000 0.267 160 E C -0.335 176.244 176.600 -0.035 0.000 0.877 160 E CA -0.832 55.584 56.400 0.027 0.000 0.759 160 E CB 1.666 31.421 29.700 0.093 0.000 1.182 160 E HN 0.654 nan 8.360 nan 0.000 0.418 161 M N 1.773 121.329 119.600 -0.073 0.000 2.562 161 M HA 0.419 4.900 4.480 0.001 0.000 0.281 161 M C -1.605 174.631 176.300 -0.106 0.000 1.195 161 M CA -1.106 54.138 55.300 -0.092 0.000 0.888 161 M CB 1.858 34.387 32.600 -0.119 0.000 1.731 161 M HN 0.239 nan 8.290 nan 0.000 0.493 162 K N 2.561 122.908 120.400 -0.088 0.000 2.253 162 K HA 0.666 4.987 4.320 0.001 0.000 0.277 162 K C -1.374 175.186 176.600 -0.067 0.000 1.053 162 K CA -0.234 56.004 56.287 -0.083 0.000 0.892 162 K CB 1.114 33.577 32.500 -0.062 0.000 1.102 162 K HN 0.832 nan 8.250 nan 0.000 0.469 163 M N 3.687 123.250 119.600 -0.062 0.000 2.363 163 M HA 0.405 4.886 4.480 0.001 0.000 0.343 163 M C -0.263 176.194 176.300 0.261 0.000 1.165 163 M CA -0.594 54.725 55.300 0.032 0.000 1.046 163 M CB 1.862 34.331 32.600 -0.218 0.000 1.648 163 M HN 0.373 nan 8.290 nan 0.000 0.452 164 R N 2.600 123.318 120.500 0.363 0.000 2.439 164 R HA 0.584 4.925 4.340 0.001 0.000 0.310 164 R C -1.362 175.163 176.300 0.376 0.000 0.955 164 R CA -0.706 55.575 56.100 0.301 0.000 0.853 164 R CB 1.796 32.146 30.300 0.083 0.000 1.171 164 R HN 0.664 nan 8.270 nan 0.000 0.449 165 L N 4.035 125.343 121.223 0.142 0.000 2.276 165 L HA 0.393 4.733 4.340 0.001 0.000 0.286 165 L C 0.446 177.352 176.870 0.059 0.000 1.061 165 L CA -0.545 54.178 54.840 -0.194 0.000 0.807 165 L CB 0.925 42.715 42.059 -0.449 0.000 1.177 165 L HN 0.403 nan 8.230 nan 0.000 0.429 166 R N 3.070 123.586 120.500 0.026 0.000 2.643 166 R HA 0.320 4.660 4.340 0.001 0.000 0.270 166 R C -0.918 175.328 176.300 -0.091 0.000 1.061 166 R CA -0.679 55.409 56.100 -0.020 0.000 1.107 166 R CB 0.552 30.843 30.300 -0.015 0.000 0.999 166 R HN 0.267 nan 8.270 nan 0.000 0.460 167 L N 2.376 123.522 121.223 -0.129 0.000 2.331 167 L HA 0.231 4.572 4.340 0.001 0.000 0.275 167 L C 1.256 178.063 176.870 -0.105 0.000 1.022 167 L CA -0.270 54.503 54.840 -0.111 0.000 0.812 167 L CB 1.575 43.579 42.059 -0.091 0.000 1.257 167 L HN 0.533 nan 8.230 nan 0.000 0.435 168 K N 1.220 121.564 120.400 -0.092 0.000 2.173 168 K HA -0.197 4.124 4.320 0.001 0.000 0.207 168 K C 1.269 177.832 176.600 -0.062 0.000 1.046 168 K CA 2.019 58.264 56.287 -0.069 0.000 0.929 168 K CB -0.010 32.452 32.500 -0.063 0.000 0.720 168 K HN 0.890 nan 8.250 nan 0.000 0.453 169 D N -1.675 118.684 120.400 -0.068 0.000 2.349 169 D HA 0.135 4.776 4.640 0.001 0.000 0.215 169 D C 1.215 177.478 176.300 -0.062 0.000 1.016 169 D CA 0.777 54.743 54.000 -0.056 0.000 0.870 169 D CB -0.208 nan 40.800 nan 0.000 0.917 169 D HN 0.344 nan 8.370 nan 0.000 0.524 170 G N -1.633 107.112 108.800 -0.091 0.000 2.232 170 G HA2 0.074 4.035 3.960 0.001 0.000 0.226 170 G HA3 0.074 4.035 3.960 0.001 0.000 0.226 170 G C 1.036 175.824 174.900 -0.186 0.000 0.996 170 G CA 0.389 45.420 45.100 -0.114 0.000 0.626 170 G HN 1.295 nan 8.290 nan 0.000 0.509 171 G N -0.814 107.893 108.800 -0.154 0.000 2.531 171 G HA2 0.628 4.589 3.960 0.001 0.000 0.253 171 G HA3 0.628 4.589 3.960 0.001 0.000 0.253 171 G C -0.440 174.258 174.900 -0.336 0.000 1.439 171 G CA -0.153 44.849 45.100 -0.162 0.000 1.056 171 G HN 0.594 nan 8.290 nan 0.000 0.555 172 H N -2.934 116.177 119.070 0.069 0.000 2.928 172 H HA 0.499 5.056 4.556 0.001 0.000 0.371 172 H C -1.861 173.570 175.328 0.171 0.000 1.186 172 H CA -0.430 55.675 56.048 0.096 0.000 1.134 172 H CB 2.442 32.253 29.762 0.082 0.000 1.824 172 H HN 0.467 nan 8.280 nan 0.000 0.554 173 Y N 1.532 121.933 120.300 0.168 0.000 2.327 173 Y HA 0.326 4.877 4.550 0.001 0.000 0.325 173 Y C -1.580 174.449 175.900 0.215 0.000 0.999 173 Y CA -0.895 57.294 58.100 0.147 0.000 1.195 173 Y CB 0.830 39.336 38.460 0.076 0.000 1.132 173 Y HN 0.625 nan 8.280 nan 0.000 0.455 174 D N 4.097 124.433 120.400 -0.107 0.000 2.217 174 D HA 0.751 5.392 4.640 0.001 0.000 0.248 174 D C -0.997 175.193 176.300 -0.183 0.000 1.008 174 D CA -0.213 53.751 54.000 -0.060 0.000 0.914 174 D CB 2.026 42.810 40.800 -0.026 0.000 1.182 174 D HN 0.650 nan 8.370 nan 0.000 0.451 175 A N 1.189 123.907 122.820 -0.169 0.000 2.414 175 A HA 0.475 4.796 4.320 0.001 0.000 0.306 175 A C -0.627 176.798 177.584 -0.266 0.000 1.054 175 A CA -0.756 51.035 52.037 -0.409 0.000 0.724 175 A CB 1.430 19.890 19.000 -0.900 0.000 1.267 175 A HN 0.307 nan 8.150 nan 0.000 0.418 176 E N 1.075 121.127 120.200 -0.247 0.000 2.229 176 E HA 0.462 4.813 4.350 0.001 0.000 0.283 176 E C -0.865 175.616 176.600 -0.199 0.000 1.030 176 E CA -0.143 56.151 56.400 -0.176 0.000 0.836 176 E CB 1.684 31.310 29.700 -0.124 0.000 1.068 176 E HN 0.341 nan 8.360 nan 0.000 0.401 177 V N 3.471 123.283 119.914 -0.171 0.000 2.656 177 V HA 0.408 4.528 4.120 0.001 0.000 0.307 177 V C -0.345 175.678 176.094 -0.118 0.000 1.051 177 V CA -0.872 61.326 62.300 -0.170 0.000 0.893 177 V CB 1.988 33.681 31.823 -0.216 0.000 0.999 177 V HN 0.507 nan 8.190 nan 0.000 0.426 178 K N 2.097 122.435 120.400 -0.103 0.000 2.471 178 K HA 0.768 5.089 4.320 0.001 0.000 0.252 178 K C -0.978 175.552 176.600 -0.116 0.000 0.938 178 K CA -0.446 55.792 56.287 -0.082 0.000 0.796 178 K CB 2.356 34.825 32.500 -0.053 0.000 1.161 178 K HN 0.751 nan 8.250 nan 0.000 0.425 179 T N 0.981 115.432 114.554 -0.172 0.000 2.893 179 T HA 0.443 4.793 4.350 0.001 0.000 0.293 179 T C -0.778 173.678 174.700 -0.407 0.000 1.027 179 T CA -0.750 61.153 62.100 -0.328 0.000 0.988 179 T CB 1.814 70.359 68.868 -0.538 0.000 1.043 179 T HN 0.374 nan 8.240 nan 0.000 0.461 180 T N 2.841 117.157 114.554 -0.396 0.000 2.786 180 T HA 0.522 4.872 4.350 0.001 0.000 0.283 180 T C -1.240 173.285 174.700 -0.291 0.000 0.992 180 T CA -0.492 61.449 62.100 -0.265 0.000 0.954 180 T CB 0.266 69.067 68.868 -0.111 0.000 0.934 180 T HN 0.429 nan 8.240 nan 0.000 0.440 181 Y N 2.617 122.955 120.300 0.063 0.000 2.328 181 Y HA 0.671 5.222 4.550 0.002 0.000 0.337 181 Y C 0.071 176.099 175.900 0.214 0.000 0.966 181 Y CA -1.219 56.982 58.100 0.168 0.000 1.136 181 Y CB 1.528 40.001 38.460 0.020 0.000 1.170 181 Y HN 0.465 nan 8.280 nan 0.000 0.470 182 M N 3.585 123.409 119.600 0.373 0.000 2.106 182 M HA 0.744 5.225 4.480 0.001 0.000 0.288 182 M C -0.920 175.509 176.300 0.216 0.000 0.941 182 M CA -0.760 54.710 55.300 0.284 0.000 0.934 182 M CB 0.989 33.689 32.600 0.166 0.000 1.551 182 M HN 0.659 nan 8.290 nan 0.000 0.437 183 A N 4.310 127.187 122.820 0.095 0.000 2.425 183 A HA 0.323 4.644 4.320 0.001 0.000 0.242 183 A C 0.620 178.192 177.584 -0.021 0.000 1.077 183 A CA -0.109 51.852 52.037 -0.126 0.000 0.781 183 A CB 0.323 19.014 19.000 -0.515 0.000 1.020 183 A HN 0.985 nan 8.150 nan 0.000 0.494 184 K N 0.064 120.435 120.400 -0.048 0.000 2.288 184 K HA -0.021 4.300 4.320 0.001 0.000 0.201 184 K C 0.165 176.751 176.600 -0.022 0.000 1.048 184 K CA 0.979 57.250 56.287 -0.027 0.000 0.956 184 K CB 0.022 32.497 32.500 -0.042 0.000 0.746 184 K HN 0.437 nan 8.250 nan 0.000 0.461 185 K N 0.275 120.651 120.400 -0.040 0.000 2.395 185 K HA 0.246 4.567 4.320 0.001 0.000 0.247 185 K C -2.667 173.933 176.600 0.000 0.000 0.973 185 K CA -2.161 54.116 56.287 -0.017 0.000 0.828 185 K CB 1.503 33.990 32.500 -0.021 0.000 1.272 185 K HN -0.234 nan 8.250 nan 0.000 0.439 186 P HA 0.048 nan 4.420 nan 0.000 0.220 186 P C 0.377 177.728 177.300 0.085 0.000 1.806 186 P CA -0.302 62.846 63.100 0.080 0.000 0.976 186 P CB -0.364 31.372 31.700 0.060 0.000 1.952 187 V N -0.795 119.160 119.914 0.069 0.000 3.319 187 V HA 0.187 4.308 4.120 0.001 0.000 0.303 187 V C 0.707 176.917 176.094 0.194 0.000 1.094 187 V CA -0.879 61.459 62.300 0.063 0.000 1.106 187 V CB -0.042 31.756 31.823 -0.042 0.000 1.099 187 V HN 0.245 nan 8.190 nan 0.000 0.476 188 Q N 0.831 120.716 119.800 0.141 0.000 2.244 188 Q HA 0.265 4.606 4.340 0.001 0.000 0.278 188 Q C -0.613 175.484 176.000 0.162 0.000 1.093 188 Q CA -0.088 55.788 55.803 0.122 0.000 0.916 188 Q CB 0.203 28.976 28.738 0.058 0.000 1.159 188 Q HN 0.713 nan 8.270 nan 0.000 0.384 189 L N 7.548 128.781 121.223 0.016 0.000 2.426 189 L HA 0.291 4.632 4.340 0.001 0.000 0.271 189 L C -1.669 175.138 176.870 -0.105 0.000 1.169 189 L CA -1.471 53.237 54.840 -0.221 0.000 0.836 189 L CB 0.327 42.209 42.059 -0.294 0.000 1.112 189 L HN 0.669 nan 8.230 nan 0.000 0.465 190 P HA 0.215 nan 4.420 nan 0.000 0.279 190 P C -0.291 177.019 177.300 0.018 0.000 1.276 190 P CA -0.439 62.642 63.100 -0.032 0.000 0.801 190 P CB 0.845 32.535 31.700 -0.016 0.000 1.127 191 G N -0.838 107.996 108.800 0.057 0.000 2.535 191 G HA2 0.468 4.429 3.960 0.001 0.000 0.282 191 G HA3 0.468 4.429 3.960 0.001 0.000 0.282 191 G C -0.403 174.622 174.900 0.208 0.000 1.350 191 G CA -0.403 44.759 45.100 0.102 0.000 1.039 191 G HN 0.658 nan 8.290 nan 0.000 0.509 192 A N -0.848 122.089 122.820 0.195 0.000 2.425 192 A HA 0.643 4.964 4.320 0.001 0.000 0.249 192 A C -0.410 177.364 177.584 0.317 0.000 1.084 192 A CA 0.197 52.369 52.037 0.224 0.000 0.781 192 A CB -0.221 18.861 19.000 0.137 0.000 1.019 192 A HN 1.501 nan 8.150 nan 0.000 0.490 193 Y N -0.620 119.707 120.300 0.046 0.000 2.871 193 Y HA 0.763 5.314 4.550 0.001 0.000 0.331 193 Y C -1.052 174.843 175.900 -0.010 0.000 1.378 193 Y CA -1.389 56.717 58.100 0.011 0.000 1.079 193 Y CB 1.026 39.460 38.460 -0.045 0.000 1.441 193 Y HN 0.452 nan 8.280 nan 0.000 0.446 194 K N 0.807 121.169 120.400 -0.064 0.000 2.375 194 K HA 0.603 4.924 4.320 0.001 0.000 0.249 194 K C -1.590 174.916 176.600 -0.157 0.000 0.942 194 K CA -0.848 55.336 56.287 -0.172 0.000 0.806 194 K CB 2.370 34.834 32.500 -0.061 0.000 1.227 194 K HN 0.871 nan 8.250 nan 0.000 0.430 195 T N 1.546 115.970 114.554 -0.216 0.000 2.812 195 T HA 0.264 4.615 4.350 0.001 0.000 0.282 195 T C -0.912 173.714 174.700 -0.123 0.000 0.990 195 T CA -0.798 61.205 62.100 -0.161 0.000 0.960 195 T CB 1.081 69.822 68.868 -0.211 0.000 0.948 195 T HN 0.256 nan 8.240 nan 0.000 0.438 196 D N 3.184 123.532 120.400 -0.087 0.000 2.249 196 D HA 0.453 5.094 4.640 0.001 0.000 0.246 196 D C -0.151 176.108 176.300 -0.068 0.000 1.114 196 D CA -0.081 53.881 54.000 -0.063 0.000 0.854 196 D CB 1.384 42.164 40.800 -0.034 0.000 1.132 196 D HN 0.416 nan 8.370 nan 0.000 0.461 197 I N 1.542 122.071 120.570 -0.069 0.000 2.545 197 I HA 0.315 4.486 4.170 0.001 0.000 0.292 197 I C -0.046 176.048 176.117 -0.038 0.000 1.040 197 I CA -0.760 60.494 61.300 -0.076 0.000 1.068 197 I CB 2.366 40.295 38.000 -0.119 0.000 1.251 197 I HN -0.053 nan 8.210 nan 0.000 0.424 198 K N 6.854 127.241 120.400 -0.023 0.000 2.471 198 K HA 0.608 4.929 4.320 0.001 0.000 0.252 198 K C -1.994 174.626 176.600 0.032 0.000 0.938 198 K CA -0.593 55.716 56.287 0.036 0.000 0.796 198 K CB 2.337 34.886 32.500 0.081 0.000 1.161 198 K HN 0.632 nan 8.250 nan 0.000 0.425 199 L N 3.995 125.272 121.223 0.089 0.000 2.333 199 L HA 0.525 4.866 4.340 0.001 0.000 0.280 199 L C -1.467 175.541 176.870 0.229 0.000 1.004 199 L CA -0.505 54.406 54.840 0.119 0.000 0.820 199 L CB 1.384 43.508 42.059 0.108 0.000 1.247 199 L HN 0.688 nan 8.230 nan 0.000 0.416 200 D N 5.650 126.204 120.400 0.257 0.000 2.498 200 D HA 0.383 5.023 4.640 0.001 0.000 0.247 200 D C -0.360 176.108 176.300 0.279 0.000 1.070 200 D CA -0.265 53.899 54.000 0.273 0.000 0.842 200 D CB 2.805 43.776 40.800 0.285 0.000 1.361 200 D HN 0.274 nan 8.370 nan 0.000 0.484 201 I N 2.209 122.938 120.570 0.266 0.000 2.363 201 I HA 0.038 4.208 4.170 0.001 0.000 0.292 201 I C 1.812 178.046 176.117 0.195 0.000 1.075 201 I CA 0.079 61.529 61.300 0.251 0.000 1.333 201 I CB 0.221 38.385 38.000 0.274 0.000 1.415 201 I HN 0.390 nan 8.210 nan 0.000 0.502 202 T N 0.946 115.593 114.554 0.156 0.000 3.044 202 T HA 0.129 4.480 4.350 0.001 0.000 0.250 202 T C 0.707 175.429 174.700 0.037 0.000 1.081 202 T CA -0.119 62.039 62.100 0.096 0.000 1.040 202 T CB 0.355 69.275 68.868 0.086 0.000 0.962 202 T HN 0.483 nan 8.240 nan 0.000 0.506 203 S N 0.644 116.358 115.700 0.024 0.000 2.543 203 S HA 0.560 5.031 4.470 0.001 0.000 0.274 203 S C -1.942 172.585 174.600 -0.121 0.000 1.149 203 S CA -0.866 57.278 58.200 -0.094 0.000 0.866 203 S CB 1.144 64.287 63.200 -0.095 0.000 1.111 203 S HN 0.881 nan 8.310 nan 0.000 0.457 204 H N 0.567 119.470 119.070 -0.280 0.000 3.068 204 H HA 0.622 5.179 4.556 0.001 0.000 0.342 204 H C -0.681 174.398 175.328 -0.415 0.000 1.284 204 H CA -1.087 54.684 56.048 -0.462 0.000 1.181 204 H CB 0.245 29.500 29.762 -0.845 0.000 1.898 204 H HN 0.560 nan 8.280 nan 0.000 0.540 205 N N 0.591 119.096 118.700 -0.325 0.000 2.408 205 N HA 0.022 4.763 4.740 0.001 0.000 0.260 205 N C 0.831 176.225 175.510 -0.193 0.000 1.242 205 N CA -0.260 52.640 53.050 -0.250 0.000 0.959 205 N CB 0.838 39.227 38.487 -0.164 0.000 1.201 205 N HN 0.973 nan 8.380 nan 0.000 0.511 206 E N -1.039 119.088 120.200 -0.121 0.000 2.160 206 E HA -0.234 4.117 4.350 0.001 0.000 0.195 206 E C -0.050 176.553 176.600 0.004 0.000 0.991 206 E CA 1.621 57.993 56.400 -0.046 0.000 0.810 206 E CB -0.029 29.654 29.700 -0.028 0.000 0.742 206 E HN 0.773 nan 8.360 nan 0.000 0.466 207 D N -1.967 118.430 120.400 -0.005 0.000 2.363 207 D HA -0.089 4.552 4.640 0.001 0.000 0.214 207 D C -0.373 176.010 176.300 0.138 0.000 1.093 207 D CA -0.381 53.661 54.000 0.070 0.000 0.837 207 D CB -0.385 40.424 40.800 0.015 0.000 0.948 207 D HN 0.258 nan 8.370 nan 0.000 0.507 208 Y N -0.101 120.140 120.300 -0.099 0.000 4.272 208 Y HA -0.299 4.252 4.550 0.001 0.000 0.232 208 Y C 1.585 177.354 175.900 -0.219 0.000 1.149 208 Y CA 0.914 58.887 58.100 -0.211 0.000 1.961 208 Y CB -2.611 35.717 38.460 -0.220 0.000 1.611 208 Y HN 0.305 nan 8.280 nan 0.000 0.682 209 T N -2.846 111.681 114.554 -0.046 0.000 3.088 209 T HA 0.285 4.636 4.350 0.001 0.000 0.259 209 T C 0.505 175.159 174.700 -0.077 0.000 1.122 209 T CA 0.736 62.819 62.100 -0.028 0.000 1.095 209 T CB 0.433 69.302 68.868 0.002 0.000 0.930 209 T HN 0.330 nan 8.240 nan 0.000 0.508 210 I N 1.460 121.938 120.570 -0.154 0.000 2.478 210 I HA 0.559 4.730 4.170 0.001 0.000 0.287 210 I C -1.290 174.670 176.117 -0.263 0.000 1.042 210 I CA -1.163 60.040 61.300 -0.161 0.000 1.067 210 I CB 2.500 40.435 38.000 -0.109 0.000 1.233 210 I HN -0.111 nan 8.210 nan 0.000 0.431 211 V N 5.174 124.908 119.914 -0.300 0.000 2.971 211 V HA 0.468 4.589 4.120 0.001 0.000 0.309 211 V C -0.700 175.305 176.094 -0.148 0.000 1.130 211 V CA -0.720 61.357 62.300 -0.372 0.000 0.964 211 V CB 2.628 33.867 31.823 -0.973 0.000 1.029 211 V HN 0.657 nan 8.190 nan 0.000 0.427 212 E N 2.590 122.752 120.200 -0.062 0.000 2.266 212 E HA 0.693 5.044 4.350 0.001 0.000 0.268 212 E C -1.410 175.266 176.600 0.126 0.000 0.879 212 E CA -0.790 55.636 56.400 0.043 0.000 0.762 212 E CB 2.722 32.437 29.700 0.026 0.000 1.199 212 E HN 0.733 nan 8.360 nan 0.000 0.422 213 Q N 1.408 121.324 119.800 0.194 0.000 2.456 213 Q HA 0.510 4.851 4.340 0.001 0.000 0.283 213 Q C -1.523 174.640 176.000 0.271 0.000 1.084 213 Q CA -1.104 54.851 55.803 0.253 0.000 0.801 213 Q CB 2.373 31.296 28.738 0.309 0.000 1.434 213 Q HN 0.549 nan 8.270 nan 0.000 0.419 214 Y N 0.207 120.587 120.300 0.134 0.000 2.425 214 Y HA 0.526 5.077 4.550 0.001 0.000 0.344 214 Y C -1.412 174.550 175.900 0.104 0.000 0.969 214 Y CA -0.650 57.513 58.100 0.105 0.000 1.052 214 Y CB 2.205 40.719 38.460 0.089 0.000 1.215 214 Y HN 0.818 nan 8.280 nan 0.000 0.451 215 E N 5.408 125.181 120.200 -0.711 0.000 2.331 215 E HA 0.457 4.808 4.350 0.001 0.000 0.275 215 E C -1.771 174.361 176.600 -0.781 0.000 0.895 215 E CA -1.070 54.977 56.400 -0.589 0.000 0.753 215 E CB 1.813 31.371 29.700 -0.236 0.000 1.216 215 E HN 0.790 nan 8.360 nan 0.000 0.434 216 R N 2.241 122.455 120.500 -0.476 0.000 2.562 216 R HA 0.805 5.146 4.340 0.001 0.000 0.298 216 R C -1.833 174.399 176.300 -0.113 0.000 0.961 216 R CA -0.448 55.515 56.100 -0.228 0.000 0.881 216 R CB 1.847 32.117 30.300 -0.051 0.000 1.159 216 R HN 0.451 nan 8.270 nan 0.000 0.450 217 A N 3.284 126.061 122.820 -0.071 0.000 2.459 217 A HA 0.446 4.767 4.320 0.001 0.000 0.296 217 A C -1.539 176.009 177.584 -0.059 0.000 1.039 217 A CA -0.631 51.363 52.037 -0.072 0.000 0.698 217 A CB 1.788 20.735 19.000 -0.088 0.000 1.261 217 A HN 0.802 nan 8.150 nan 0.000 0.405 218 E N 1.789 121.941 120.200 -0.079 0.000 2.290 218 E HA 0.557 4.908 4.350 0.001 0.000 0.274 218 E C -0.088 176.426 176.600 -0.144 0.000 0.889 218 E CA -0.562 55.776 56.400 -0.103 0.000 0.760 218 E CB 1.828 31.499 29.700 -0.049 0.000 1.206 218 E HN 0.978 nan 8.360 nan 0.000 0.419 219 G N 2.882 111.520 108.800 -0.270 0.000 2.448 219 G HA2 0.629 4.590 3.960 0.001 0.000 0.285 219 G HA3 0.629 4.590 3.960 0.001 0.000 0.285 219 G C -0.709 174.107 174.900 -0.140 0.000 1.176 219 G CA -0.528 44.468 45.100 -0.174 0.000 0.852 219 G HN 0.632 nan 8.290 nan 0.000 0.530 220 R N -0.150 120.333 120.500 -0.029 0.000 2.734 220 R HA 0.397 4.738 4.340 0.001 0.000 0.271 220 R C -0.957 175.315 176.300 -0.046 0.000 1.021 220 R CA -1.069 54.980 56.100 -0.085 0.000 0.893 220 R CB 0.932 31.223 30.300 -0.016 0.000 1.244 220 R HN 0.487 nan 8.270 nan 0.000 0.464 221 H N 0.458 119.562 119.070 0.057 0.000 2.757 221 H HA 0.215 4.772 4.556 0.001 0.000 0.370 221 H C 0.164 175.527 175.328 0.060 0.000 1.172 221 H CA 0.689 56.779 56.048 0.070 0.000 1.426 221 H CB 1.282 31.065 29.762 0.035 0.000 1.438 221 H HN 0.741 nan 8.280 nan 0.000 0.612 222 S N 0.000 115.818 115.700 0.197 0.000 2.498 222 S HA 0.000 4.471 4.470 0.001 0.000 0.327 222 S CA 0.000 58.261 58.200 0.101 0.000 1.107 222 S CB 0.000 63.244 63.200 0.073 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517