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 3i92_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKLTIGLIGN PNSGKTTLFN QLTGSRQRVG NWAGVTVERK EGQFSTTDHQ DATA SEQUENCE VTLVDLPGTY SLTTISSQTS LDEQIACHYI LSGDADLLIN VVDASNLERN DATA SEQUENCE LYLTLQLLEL GIPCIVALNM LDIAEKQNIR IEIDALSARL GCPVIPLVST DATA SEQUENCE RGRGIEALKL AIDRYKANEN VELVHYAQPL LNEADSLAKV MPSDIPLKQR DATA SEQUENCE RWLGLQMLEG DIYSRAYAGE ASQHLDAALA RLRNEMDDPA LHIADARYQC DATA SEQUENCE IAAICDVVSN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.679 176.600 0.131 0.000 0.988 2 K CA 0.000 56.341 56.287 0.090 0.000 0.838 2 K CB 0.000 32.519 32.500 0.032 0.000 1.064 3 K N 1.377 121.811 120.400 0.056 0.000 2.469 3 K HA 0.193 4.513 4.320 0.000 0.000 0.274 3 K C -0.764 175.824 176.600 -0.021 0.000 0.983 3 K CA 0.213 56.507 56.287 0.011 0.000 0.974 3 K CB 0.559 33.052 32.500 -0.013 0.000 0.913 3 K HN 0.106 nan 8.250 nan 0.000 0.493 4 L N 1.549 122.709 121.223 -0.104 0.000 2.476 4 L HA 0.277 4.618 4.340 0.000 0.000 0.269 4 L C -1.168 175.591 176.870 -0.185 0.000 0.965 4 L CA -0.025 54.699 54.840 -0.193 0.000 0.845 4 L CB 2.305 44.123 42.059 -0.402 0.000 1.259 4 L HN 0.558 nan 8.230 nan 0.000 0.403 5 T N 5.880 120.358 114.554 -0.127 0.000 2.771 5 T HA 0.623 4.974 4.350 0.000 0.000 0.291 5 T C -0.073 174.589 174.700 -0.063 0.000 0.954 5 T CA -0.020 62.042 62.100 -0.063 0.000 1.045 5 T CB 0.322 69.198 68.868 0.012 0.000 0.917 5 T HN 0.328 nan 8.240 nan 0.000 0.484 6 I N 2.113 122.667 120.570 -0.027 0.000 2.474 6 I HA 0.538 4.708 4.170 0.000 0.000 0.294 6 I C 0.693 176.886 176.117 0.126 0.000 1.005 6 I CA -1.083 60.226 61.300 0.015 0.000 1.113 6 I CB 2.057 40.051 38.000 -0.010 0.000 1.289 6 I HN 0.670 nan 8.210 nan 0.000 0.436 7 G N 5.731 114.637 108.800 0.177 0.000 2.335 7 G HA2 0.525 4.486 3.960 0.000 0.000 0.314 7 G HA3 0.525 4.486 3.960 0.000 0.000 0.314 7 G C -1.093 173.884 174.900 0.129 0.000 1.129 7 G CA -0.417 44.809 45.100 0.211 0.000 0.912 7 G HN 0.359 nan 8.290 nan 0.000 0.443 8 L N 3.659 124.942 121.223 0.099 0.000 2.283 8 L HA 0.577 4.917 4.340 0.000 0.000 0.287 8 L C -0.114 176.779 176.870 0.039 0.000 1.073 8 L CA -0.545 54.346 54.840 0.085 0.000 0.822 8 L CB 0.483 42.620 42.059 0.129 0.000 1.186 8 L HN 0.471 nan 8.230 nan 0.000 0.436 9 I N 3.917 124.508 120.570 0.035 0.000 2.689 9 I HA 0.909 5.079 4.170 0.000 0.000 0.299 9 I C -0.076 176.038 176.117 -0.005 0.000 1.059 9 I CA -0.129 61.178 61.300 0.011 0.000 1.055 9 I CB 1.952 39.965 38.000 0.023 0.000 1.243 9 I HN 0.639 nan 8.210 nan 0.000 0.425 10 G N 4.227 113.009 108.800 -0.030 0.000 2.349 10 G HA2 0.152 4.112 3.960 0.000 0.000 0.294 10 G HA3 0.152 4.112 3.960 0.000 0.000 0.294 10 G C -1.877 172.958 174.900 -0.107 0.000 1.380 10 G CA -0.903 44.169 45.100 -0.046 0.000 0.811 10 G HN 0.533 nan 8.290 nan 0.000 0.519 11 N N 1.107 119.722 118.700 -0.142 0.000 2.479 11 N HA 0.423 5.163 4.740 0.000 0.000 0.257 11 N C -2.374 172.950 175.510 -0.310 0.000 1.232 11 N CA -0.878 51.976 53.050 -0.327 0.000 0.920 11 N CB 0.609 38.923 38.487 -0.287 0.000 1.105 11 N HN 0.160 nan 8.380 nan 0.000 0.444 12 P HA 0.025 nan 4.420 nan 0.000 0.265 12 P C -0.031 177.196 177.300 -0.122 0.000 1.187 12 P CA 0.446 63.406 63.100 -0.234 0.000 0.766 12 P CB 0.249 31.821 31.700 -0.213 0.000 0.820 13 N N 0.176 118.841 118.700 -0.059 0.000 2.776 13 N HA -0.167 4.573 4.740 0.000 0.000 0.250 13 N C 0.348 175.850 175.510 -0.013 0.000 1.112 13 N CA 1.219 54.258 53.050 -0.018 0.000 0.733 13 N CB -1.646 36.847 38.487 0.010 0.000 1.097 13 N HN 0.384 nan 8.380 nan 0.000 0.558 14 S N -1.847 113.836 115.700 -0.028 0.000 2.556 14 S HA 0.444 4.914 4.470 0.000 0.000 0.216 14 S C 1.406 176.004 174.600 -0.003 0.000 0.970 14 S CA 0.625 58.817 58.200 -0.014 0.000 0.912 14 S CB 0.701 63.886 63.200 -0.025 0.000 0.790 14 S HN 1.159 nan 8.310 nan 0.000 0.504 15 G N 2.007 110.806 108.800 -0.002 0.000 2.130 15 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 15 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 15 G C 0.546 175.454 174.900 0.014 0.000 0.999 15 G CA 0.323 45.427 45.100 0.007 0.000 0.686 15 G HN 0.566 nan 8.290 nan 0.000 0.515 16 K N -0.330 120.075 120.400 0.008 0.000 2.097 16 K HA -0.028 4.293 4.320 0.000 0.000 0.205 16 K C 2.370 179.001 176.600 0.052 0.000 1.050 16 K CA 1.975 58.273 56.287 0.019 0.000 0.938 16 K CB -0.222 32.273 32.500 -0.008 0.000 0.718 16 K HN 0.301 nan 8.250 nan 0.000 0.442 17 T N 0.352 114.929 114.554 0.040 0.000 2.770 17 T HA -0.078 4.273 4.350 0.000 0.000 0.258 17 T C 1.693 176.468 174.700 0.125 0.000 1.039 17 T CA 1.678 63.825 62.100 0.079 0.000 1.143 17 T CB -0.423 68.464 68.868 0.031 0.000 0.866 17 T HN 0.329 nan 8.240 nan 0.000 0.428 18 T N 2.683 117.277 114.554 0.066 0.000 2.680 18 T HA -0.172 4.178 4.350 0.000 0.000 0.268 18 T C 1.828 176.551 174.700 0.039 0.000 1.033 18 T CA 1.320 63.447 62.100 0.045 0.000 1.152 18 T CB -0.535 68.346 68.868 0.022 0.000 0.859 18 T HN 0.097 nan 8.240 nan 0.000 0.452 19 L N 0.216 121.467 121.223 0.047 0.000 2.056 19 L HA 0.127 4.467 4.340 0.000 0.000 0.207 19 L C 2.023 178.910 176.870 0.027 0.000 1.078 19 L CA 1.484 56.336 54.840 0.019 0.000 0.749 19 L CB -0.839 41.234 42.059 0.024 0.000 0.901 19 L HN 0.265 nan 8.230 nan 0.000 0.433 20 F N 0.619 120.547 119.950 -0.036 0.000 2.095 20 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 20 F C 2.260 178.040 175.800 -0.034 0.000 1.104 20 F CA 2.030 60.017 58.000 -0.021 0.000 1.232 20 F CB -0.411 38.589 39.000 -0.000 0.000 0.987 20 F HN 0.261 nan 8.300 nan 0.000 0.475 21 N N 0.133 118.871 118.700 0.062 0.000 2.223 21 N HA -0.159 4.581 4.740 0.000 0.000 0.185 21 N C 1.814 177.249 175.510 -0.126 0.000 1.016 21 N CA 1.138 54.168 53.050 -0.035 0.000 0.863 21 N CB -0.466 38.052 38.487 0.051 0.000 0.983 21 N HN 0.492 nan 8.380 nan 0.000 0.429 22 Q N 0.519 120.246 119.800 -0.123 0.000 2.083 22 Q HA 0.066 4.406 4.340 0.000 0.000 0.198 22 Q C 2.330 178.177 176.000 -0.254 0.000 0.969 22 Q CA 0.604 56.318 55.803 -0.149 0.000 0.838 22 Q CB -0.140 28.529 28.738 -0.116 0.000 0.900 22 Q HN 0.404 nan 8.270 nan 0.000 0.436 23 L N 0.336 121.334 121.223 -0.377 0.000 2.109 23 L HA -0.124 4.216 4.340 0.000 0.000 0.207 23 L C 2.458 178.976 176.870 -0.587 0.000 1.086 23 L CA 1.700 56.123 54.840 -0.695 0.000 0.760 23 L CB -0.436 41.038 42.059 -0.976 0.000 0.910 23 L HN 0.311 nan 8.230 nan 0.000 0.437 24 T N -4.241 110.060 114.554 -0.423 0.000 3.037 24 T HA 0.317 4.667 4.350 0.000 0.000 0.252 24 T C 1.386 175.981 174.700 -0.176 0.000 1.073 24 T CA 0.360 62.301 62.100 -0.265 0.000 1.091 24 T CB 0.279 68.816 68.868 -0.552 0.000 0.935 24 T HN 0.433 nan 8.240 nan 0.000 0.488 25 G N 2.134 110.828 108.800 -0.177 0.000 2.622 25 G HA2 -0.398 3.562 3.960 0.000 0.000 0.307 25 G HA3 -0.398 3.562 3.960 0.000 0.000 0.307 25 G C 1.265 176.123 174.900 -0.070 0.000 1.226 25 G CA 1.710 46.750 45.100 -0.100 0.000 0.997 25 G HN 1.292 nan 8.290 nan 0.000 0.551 26 S N 0.044 115.720 115.700 -0.040 0.000 2.528 26 S HA 0.148 4.618 4.470 0.000 0.000 0.219 26 S C 1.330 175.922 174.600 -0.013 0.000 0.985 26 S CA 0.974 59.163 58.200 -0.018 0.000 0.914 26 S CB 0.128 63.322 63.200 -0.010 0.000 0.776 26 S HN 0.695 nan 8.310 nan 0.000 0.526 27 R N 3.033 123.518 120.500 -0.024 0.000 4.113 27 R HA 0.204 4.545 4.340 0.000 0.000 0.179 27 R C 0.242 176.536 176.300 -0.009 0.000 1.781 27 R CA 0.024 56.117 56.100 -0.011 0.000 1.402 27 R CB -0.490 29.808 30.300 -0.004 0.000 1.375 27 R HN 0.729 nan 8.270 nan 0.000 0.786 28 Q N -0.044 119.768 119.800 0.019 0.000 2.511 28 Q HA 0.496 4.836 4.340 0.000 0.000 0.289 28 Q C -1.233 174.811 176.000 0.073 0.000 1.021 28 Q CA -1.219 54.631 55.803 0.078 0.000 0.785 28 Q CB 2.195 31.023 28.738 0.150 0.000 1.472 28 Q HN 0.141 nan 8.270 nan 0.000 0.411 29 R N 0.740 121.291 120.500 0.085 0.000 2.744 29 R HA 0.671 5.011 4.340 0.000 0.000 0.279 29 R C -1.775 174.527 176.300 0.003 0.000 0.977 29 R CA -0.694 55.422 56.100 0.028 0.000 0.906 29 R CB 2.628 32.927 30.300 -0.001 0.000 1.197 29 R HN 0.571 nan 8.270 nan 0.000 0.463 30 V N 3.232 123.131 119.914 -0.026 0.000 2.380 30 V HA 0.529 4.649 4.120 0.000 0.000 0.286 30 V C 0.437 176.480 176.094 -0.085 0.000 1.015 30 V CA -0.429 61.834 62.300 -0.061 0.000 0.834 30 V CB 1.142 32.944 31.823 -0.036 0.000 1.009 30 V HN 0.992 nan 8.190 nan 0.000 0.428 31 G N 3.960 112.676 108.800 -0.141 0.000 3.211 31 G HA2 0.637 4.597 3.960 0.000 0.000 0.167 31 G HA3 0.637 4.597 3.960 0.000 0.000 0.167 31 G C -0.846 173.943 174.900 -0.185 0.000 1.212 31 G CA -0.522 44.489 45.100 -0.149 0.000 0.928 31 G HN 0.672 nan 8.290 nan 0.000 0.607 32 N N -1.494 117.084 118.700 -0.203 0.000 2.525 32 N HA 0.244 4.984 4.740 0.000 0.000 0.270 32 N C -1.813 173.562 175.510 -0.226 0.000 1.321 32 N CA -0.911 52.035 53.050 -0.173 0.000 0.797 32 N CB 1.161 39.627 38.487 -0.035 0.000 1.529 32 N HN 0.508 nan 8.380 nan 0.000 0.491 33 W N 0.798 122.078 121.300 -0.033 0.000 2.356 33 W HA 0.549 5.209 4.660 -0.000 0.000 0.311 33 W C 0.864 177.371 176.519 -0.020 0.000 1.328 33 W CA -0.450 56.879 57.345 -0.027 0.000 1.251 33 W CB 0.386 29.826 29.460 -0.033 0.000 1.280 33 W HN 0.659 nan 8.180 nan 0.000 0.524 34 A N 3.992 126.920 122.820 0.180 0.000 2.453 34 A HA 0.263 4.583 4.320 0.000 0.000 0.293 34 A C 1.511 179.149 177.584 0.089 0.000 1.022 34 A CA 1.668 53.765 52.037 0.101 0.000 1.078 34 A CB -1.137 17.919 19.000 0.093 0.000 0.846 34 A HN 1.647 nan 8.150 nan 0.000 0.473 35 G N 0.583 109.422 108.800 0.065 0.000 2.397 35 G HA2 -0.119 3.842 3.960 0.000 0.000 0.211 35 G HA3 -0.119 3.842 3.960 0.000 0.000 0.211 35 G C 0.737 175.670 174.900 0.054 0.000 1.077 35 G CA 0.171 45.300 45.100 0.050 0.000 0.649 35 G HN 2.297 nan 8.290 nan 0.000 0.511 36 V N 0.530 120.492 119.914 0.080 0.000 3.083 36 V HA 0.690 4.810 4.120 0.000 0.000 0.306 36 V C 1.785 177.927 176.094 0.080 0.000 1.077 36 V CA 1.141 63.486 62.300 0.076 0.000 1.073 36 V CB 1.049 32.921 31.823 0.082 0.000 1.081 36 V HN 1.090 nan 8.190 nan 0.000 0.474 37 T N -0.491 114.100 114.554 0.061 0.000 3.072 37 T HA 0.055 4.405 4.350 0.000 0.000 0.266 37 T C 0.648 175.393 174.700 0.074 0.000 1.127 37 T CA 0.443 62.575 62.100 0.053 0.000 1.107 37 T CB -0.672 68.217 68.868 0.036 0.000 0.910 37 T HN 0.643 nan 8.240 nan 0.000 0.513 38 V N 2.319 122.304 119.914 0.119 0.000 2.599 38 V HA 0.116 4.236 4.120 0.000 0.000 0.300 38 V C 0.664 176.903 176.094 0.242 0.000 1.034 38 V CA -0.510 61.897 62.300 0.178 0.000 1.115 38 V CB 0.487 32.425 31.823 0.192 0.000 0.934 38 V HN 0.496 nan 8.190 nan 0.000 0.485 39 E N 4.652 124.943 120.200 0.152 0.000 2.331 39 E HA 0.325 4.675 4.350 0.000 0.000 0.272 39 E C -0.088 176.492 176.600 -0.034 0.000 1.036 39 E CA -0.688 55.729 56.400 0.028 0.000 0.864 39 E CB 0.739 30.436 29.700 -0.004 0.000 1.035 39 E HN 0.593 nan 8.360 nan 0.000 0.408 40 R N 4.285 124.602 120.500 -0.305 0.000 2.487 40 R HA 0.200 4.540 4.340 0.000 0.000 0.288 40 R C -0.987 175.065 176.300 -0.413 0.000 1.394 40 R CA -0.501 55.237 56.100 -0.603 0.000 1.155 40 R CB 0.452 29.925 30.300 -1.379 0.000 1.156 40 R HN 0.381 nan 8.270 nan 0.000 0.553 41 K N 2.323 122.523 120.400 -0.333 0.000 2.297 41 K HA 0.135 4.455 4.320 0.000 0.000 0.286 41 K C -0.492 175.952 176.600 -0.261 0.000 1.053 41 K CA -0.078 56.029 56.287 -0.301 0.000 0.940 41 K CB 1.546 33.775 32.500 -0.453 0.000 1.019 41 K HN 0.448 nan 8.250 nan 0.000 0.475 42 E N 1.225 121.414 120.200 -0.018 0.000 2.238 42 E HA 0.549 4.899 4.350 0.000 0.000 0.267 42 E C -1.015 175.784 176.600 0.331 0.000 0.887 42 E CA -0.852 55.625 56.400 0.128 0.000 0.769 42 E CB 1.837 31.530 29.700 -0.011 0.000 1.187 42 E HN 0.752 nan 8.360 nan 0.000 0.416 43 G N 2.207 111.216 108.800 0.349 0.000 2.690 43 G HA2 0.386 4.346 3.960 0.000 0.000 0.293 43 G HA3 0.386 4.346 3.960 0.000 0.000 0.293 43 G C -1.573 173.346 174.900 0.032 0.000 1.399 43 G CA -0.644 44.526 45.100 0.116 0.000 0.890 43 G HN 0.386 nan 8.290 nan 0.000 0.485 44 Q N -0.182 119.616 119.800 -0.004 0.000 2.377 44 Q HA 0.781 5.121 4.340 0.000 0.000 0.271 44 Q C -1.228 174.795 176.000 0.038 0.000 1.077 44 Q CA -0.880 54.886 55.803 -0.061 0.000 0.820 44 Q CB 2.676 31.372 28.738 -0.070 0.000 1.347 44 Q HN 0.861 nan 8.270 nan 0.000 0.444 45 F N -2.268 117.642 119.950 -0.066 0.000 2.741 45 F HA 0.744 5.272 4.527 0.001 0.000 0.313 45 F C -1.136 174.647 175.800 -0.027 0.000 1.153 45 F CA -1.007 56.957 58.000 -0.060 0.000 0.931 45 F CB 1.377 40.325 39.000 -0.087 0.000 1.335 45 F HN 0.332 nan 8.300 nan 0.000 0.460 46 S N 0.130 115.966 115.700 0.227 0.000 2.593 46 S HA 0.816 5.286 4.470 0.000 0.000 0.297 46 S C -0.480 174.254 174.600 0.223 0.000 1.112 46 S CA -0.273 58.000 58.200 0.122 0.000 1.043 46 S CB 1.835 65.079 63.200 0.074 0.000 1.054 46 S HN 0.949 nan 8.310 nan 0.000 0.516 47 T N -1.685 112.958 114.554 0.149 0.000 2.888 47 T HA 0.399 4.749 4.350 0.000 0.000 0.288 47 T C 1.102 175.846 174.700 0.074 0.000 1.063 47 T CA -0.674 61.516 62.100 0.150 0.000 1.010 47 T CB 0.601 69.593 68.868 0.207 0.000 1.214 47 T HN 0.322 nan 8.240 nan 0.000 0.533 48 T N 0.920 115.506 114.554 0.055 0.000 2.778 48 T HA -0.101 4.249 4.350 0.000 0.000 0.269 48 T C 0.768 175.438 174.700 -0.051 0.000 1.050 48 T CA 1.857 63.962 62.100 0.008 0.000 1.137 48 T CB -0.391 68.485 68.868 0.012 0.000 0.860 48 T HN 0.660 nan 8.240 nan 0.000 0.468 49 D N -0.875 119.457 120.400 -0.112 0.000 2.470 49 D HA 0.155 4.795 4.640 0.000 0.000 0.238 49 D C 0.340 176.320 176.300 -0.533 0.000 1.054 49 D CA 0.466 54.242 54.000 -0.374 0.000 0.896 49 D CB 0.307 40.759 40.800 -0.580 0.000 1.118 49 D HN 0.477 nan 8.370 nan 0.000 0.497 50 H N -0.753 118.315 119.070 -0.002 0.000 2.894 50 H HA 0.533 5.089 4.556 0.000 0.000 0.368 50 H C -0.860 174.427 175.328 -0.069 0.000 1.181 50 H CA -0.931 55.096 56.048 -0.036 0.000 1.146 50 H CB 1.109 30.839 29.762 -0.054 0.000 1.839 50 H HN -0.306 nan 8.280 nan 0.000 0.557 51 Q N 1.385 121.210 119.800 0.042 0.000 2.331 51 Q HA 0.429 4.769 4.340 0.000 0.000 0.257 51 Q C -1.188 174.709 176.000 -0.172 0.000 0.957 51 Q CA -0.528 55.233 55.803 -0.069 0.000 0.923 51 Q CB 0.735 29.442 28.738 -0.053 0.000 1.212 51 Q HN 0.522 nan 8.270 nan 0.000 0.443 52 V N 3.049 122.714 119.914 -0.414 0.000 3.036 52 V HA 0.563 4.683 4.120 0.000 0.000 0.308 52 V C -0.074 175.747 176.094 -0.455 0.000 1.070 52 V CA -0.583 61.370 62.300 -0.579 0.000 1.056 52 V CB 1.866 32.966 31.823 -1.205 0.000 1.084 52 V HN 0.883 nan 8.190 nan 0.000 0.471 53 T N 3.578 117.949 114.554 -0.305 0.000 2.985 53 T HA 0.459 4.809 4.350 0.000 0.000 0.315 53 T C -0.800 173.872 174.700 -0.046 0.000 1.001 53 T CA -0.252 61.760 62.100 -0.147 0.000 1.016 53 T CB 0.983 69.811 68.868 -0.068 0.000 0.993 53 T HN 0.358 nan 8.240 nan 0.000 0.454 54 L N 4.099 125.354 121.223 0.053 0.000 2.357 54 L HA 0.762 5.102 4.340 0.000 0.000 0.273 54 L C -0.796 176.270 176.870 0.326 0.000 1.080 54 L CA -0.438 54.544 54.840 0.236 0.000 0.803 54 L CB 1.367 43.664 42.059 0.397 0.000 1.174 54 L HN 0.454 nan 8.230 nan 0.000 0.443 55 V N 3.550 123.592 119.914 0.213 0.000 2.447 55 V HA 0.251 4.371 4.120 0.000 0.000 0.292 55 V C -0.714 175.329 176.094 -0.085 0.000 1.021 55 V CA -0.828 61.484 62.300 0.020 0.000 0.850 55 V CB 1.402 33.157 31.823 -0.113 0.000 1.005 55 V HN 0.676 nan 8.190 nan 0.000 0.426 56 D N 5.173 125.349 120.400 -0.374 0.000 2.498 56 D HA 0.186 4.826 4.640 0.000 0.000 0.229 56 D C 0.291 176.485 176.300 -0.178 0.000 1.188 56 D CA 0.210 53.969 54.000 -0.402 0.000 1.028 56 D CB 0.065 40.329 40.800 -0.894 0.000 1.087 56 D HN 0.422 nan 8.370 nan 0.000 0.510 57 L N 3.017 124.194 121.223 -0.076 0.000 2.482 57 L HA 0.171 4.512 4.340 0.000 0.000 0.273 57 L C -1.641 175.216 176.870 -0.021 0.000 1.228 57 L CA -1.568 53.265 54.840 -0.012 0.000 0.827 57 L CB 0.021 42.049 42.059 -0.052 0.000 1.099 57 L HN 0.207 nan 8.230 nan 0.000 0.494 58 P HA -0.004 nan 4.420 nan 0.000 0.264 58 P C -0.093 177.163 177.300 -0.073 0.000 1.193 58 P CA -0.025 63.043 63.100 -0.053 0.000 0.763 58 P CB 0.408 32.034 31.700 -0.124 0.000 0.810 59 G N 2.074 110.830 108.800 -0.074 0.000 2.554 59 G HA2 0.415 4.375 3.960 0.000 0.000 0.238 59 G HA3 0.415 4.375 3.960 0.000 0.000 0.238 59 G C -0.473 174.353 174.900 -0.124 0.000 1.259 59 G CA 0.249 45.283 45.100 -0.110 0.000 0.843 59 G HN 0.566 nan 8.290 nan 0.000 0.582 60 T N 0.307 114.757 114.554 -0.174 0.000 3.087 60 T HA 0.279 4.630 4.350 0.000 0.000 0.351 60 T C -0.015 174.587 174.700 -0.163 0.000 1.520 60 T CA -0.579 61.448 62.100 -0.121 0.000 1.111 60 T CB 0.734 69.580 68.868 -0.037 0.000 1.353 60 T HN 0.366 nan 8.240 nan 0.000 0.481 61 Y N 2.449 122.774 120.300 0.041 0.000 2.475 61 Y HA 0.316 4.866 4.550 -0.000 0.000 0.289 61 Y C 1.670 177.655 175.900 0.141 0.000 1.121 61 Y CA 0.760 58.899 58.100 0.065 0.000 1.257 61 Y CB 0.469 38.943 38.460 0.024 0.000 1.026 61 Y HN 0.760 nan 8.280 nan 0.000 0.555 62 S N -2.216 113.647 115.700 0.272 0.000 2.643 62 S HA 0.353 4.823 4.470 0.000 0.000 0.270 62 S C -0.334 174.392 174.600 0.210 0.000 1.166 62 S CA -0.830 57.562 58.200 0.320 0.000 0.815 62 S CB 0.723 64.192 63.200 0.449 0.000 1.139 62 S HN 0.037 nan 8.310 nan 0.000 0.472 63 L N 0.908 122.276 121.223 0.242 0.000 2.585 63 L HA 0.286 4.626 4.340 0.000 0.000 0.226 63 L C 0.580 177.578 176.870 0.214 0.000 1.113 63 L CA 0.675 55.640 54.840 0.208 0.000 0.876 63 L CB 0.210 42.425 42.059 0.259 0.000 1.072 63 L HN 0.972 nan 8.230 nan 0.000 0.468 64 T N -3.706 110.981 114.554 0.222 0.000 2.949 64 T HA 0.210 4.561 4.350 0.000 0.000 0.300 64 T C -0.303 174.481 174.700 0.141 0.000 0.988 64 T CA -0.472 61.726 62.100 0.164 0.000 0.993 64 T CB 1.772 70.716 68.868 0.127 0.000 0.984 64 T HN -0.151 nan 8.240 nan 0.000 0.442 65 T N 3.499 118.122 114.554 0.114 0.000 2.794 65 T HA 0.417 4.767 4.350 0.000 0.000 0.296 65 T C 1.289 176.066 174.700 0.128 0.000 0.949 65 T CA -0.715 61.454 62.100 0.115 0.000 1.101 65 T CB -0.328 68.613 68.868 0.122 0.000 0.905 65 T HN 0.692 nan 8.240 nan 0.000 0.516 66 I N 2.572 123.194 120.570 0.087 0.000 4.057 66 I HA 0.307 4.477 4.170 0.000 0.000 0.334 66 I C 0.899 177.044 176.117 0.047 0.000 1.308 66 I CA -0.633 60.705 61.300 0.063 0.000 1.125 66 I CB 0.114 38.143 38.000 0.048 0.000 1.034 66 I HN 0.428 nan 8.210 nan 0.000 0.401 67 S N 0.309 116.038 115.700 0.049 0.000 2.713 67 S HA 0.442 4.913 4.470 0.000 0.000 0.296 67 S C 0.362 174.994 174.600 0.053 0.000 1.114 67 S CA -0.414 57.806 58.200 0.035 0.000 0.997 67 S CB 0.810 64.019 63.200 0.016 0.000 1.249 67 S HN 0.250 nan 8.310 nan 0.000 0.534 68 S N 0.259 115.983 115.700 0.040 0.000 2.542 68 S HA -0.057 4.413 4.470 0.000 0.000 0.287 68 S C 0.368 175.017 174.600 0.082 0.000 1.315 68 S CA -0.140 58.089 58.200 0.048 0.000 1.037 68 S CB -0.517 62.701 63.200 0.030 0.000 0.822 68 S HN 0.735 nan 8.310 nan 0.000 0.513 69 Q N 1.683 121.540 119.800 0.096 0.000 2.873 69 Q HA -0.122 4.218 4.340 0.000 0.000 0.385 69 Q C 0.088 176.167 176.000 0.132 0.000 1.117 69 Q CA 0.872 56.766 55.803 0.152 0.000 1.167 69 Q CB 0.085 28.889 28.738 0.110 0.000 1.105 69 Q HN 0.741 nan 8.270 nan 0.000 0.444 70 T N 2.200 116.850 114.554 0.160 0.000 2.881 70 T HA 0.389 4.739 4.350 0.000 0.000 0.278 70 T C -0.174 174.525 174.700 -0.002 0.000 0.982 70 T CA -0.063 62.050 62.100 0.020 0.000 0.989 70 T CB 0.913 69.699 68.868 -0.136 0.000 1.058 70 T HN 0.764 nan 8.240 nan 0.000 0.529 71 S N 2.432 118.115 115.700 -0.028 0.000 2.645 71 S HA 0.336 4.806 4.470 0.000 0.000 0.266 71 S C 1.671 176.236 174.600 -0.058 0.000 1.258 71 S CA -0.785 57.401 58.200 -0.023 0.000 0.990 71 S CB 0.329 63.523 63.200 -0.011 0.000 0.967 71 S HN 0.659 nan 8.310 nan 0.000 0.556 72 L N 0.602 121.799 121.223 -0.044 0.000 1.970 72 L HA -0.154 4.186 4.340 0.000 0.000 0.212 72 L C 2.357 179.151 176.870 -0.127 0.000 1.071 72 L CA 1.938 56.735 54.840 -0.072 0.000 0.751 72 L CB -1.035 40.998 42.059 -0.042 0.000 0.889 72 L HN 0.664 nan 8.230 nan 0.000 0.432 73 D N 0.043 120.381 120.400 -0.103 0.000 2.204 73 D HA -0.258 4.383 4.640 0.000 0.000 0.189 73 D C 2.083 178.291 176.300 -0.153 0.000 1.006 73 D CA 1.714 55.637 54.000 -0.128 0.000 0.855 73 D CB -0.256 40.505 40.800 -0.065 0.000 0.946 73 D HN 0.388 nan 8.370 nan 0.000 0.448 74 E N 0.156 120.290 120.200 -0.110 0.000 2.038 74 E HA -0.232 4.118 4.350 0.000 0.000 0.195 74 E C 2.294 178.807 176.600 -0.144 0.000 1.000 74 E CA 1.064 57.401 56.400 -0.105 0.000 0.803 74 E CB -0.209 29.439 29.700 -0.086 0.000 0.750 74 E HN 0.454 nan 8.360 nan 0.000 0.448 75 Q N 0.077 119.767 119.800 -0.183 0.000 2.061 75 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 75 Q C 2.336 178.260 176.000 -0.128 0.000 0.984 75 Q CA 1.117 56.814 55.803 -0.177 0.000 0.846 75 Q CB -0.104 28.535 28.738 -0.165 0.000 0.902 75 Q HN 0.277 nan 8.270 nan 0.000 0.421 76 I N 0.791 121.212 120.570 -0.248 0.000 2.099 76 I HA -0.264 3.906 4.170 0.000 0.000 0.239 76 I C 2.431 178.325 176.117 -0.372 0.000 1.066 76 I CA 1.590 62.623 61.300 -0.445 0.000 1.324 76 I CB -1.710 35.760 38.000 -0.883 0.000 1.037 76 I HN 0.149 nan 8.210 nan 0.000 0.401 77 A N -0.079 122.550 122.820 -0.318 0.000 1.908 77 A HA -0.298 4.022 4.320 0.000 0.000 0.218 77 A C 2.669 180.246 177.584 -0.012 0.000 1.181 77 A CA 2.056 54.000 52.037 -0.156 0.000 0.627 77 A CB -1.383 17.547 19.000 -0.118 0.000 0.818 77 A HN 0.601 nan 8.150 nan 0.000 0.445 78 C N -1.280 118.009 119.300 -0.018 0.000 2.446 78 C HA -0.119 4.341 4.460 0.000 0.000 0.277 78 C C 2.634 177.659 174.990 0.057 0.000 1.275 78 C CA 1.566 60.598 59.018 0.023 0.000 1.727 78 C CB -1.407 26.351 27.740 0.029 0.000 2.010 78 C HN 0.799 nan 8.230 nan 0.000 0.486 79 H N -1.901 117.180 119.070 0.019 0.000 2.387 79 H HA -0.208 4.348 4.556 0.000 0.000 0.299 79 H C 2.030 177.403 175.328 0.074 0.000 1.090 79 H CA 2.489 58.599 56.048 0.103 0.000 1.332 79 H CB -0.531 29.289 29.762 0.096 0.000 1.386 79 H HN 0.681 nan 8.280 nan 0.000 0.516 80 Y N 0.258 120.584 120.300 0.044 0.000 2.200 80 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 80 Y C 2.067 177.943 175.900 -0.041 0.000 1.137 80 Y CA 1.335 59.451 58.100 0.027 0.000 1.163 80 Y CB -0.205 38.261 38.460 0.011 0.000 0.988 80 Y HN 0.236 nan 8.280 nan 0.000 0.518 81 I N 0.309 120.844 120.570 -0.059 0.000 2.163 81 I HA -0.317 3.853 4.170 0.000 0.000 0.243 81 I C 2.286 178.236 176.117 -0.279 0.000 1.085 81 I CA 1.559 62.757 61.300 -0.170 0.000 1.347 81 I CB -1.331 36.598 38.000 -0.119 0.000 1.044 81 I HN 0.345 nan 8.210 nan 0.000 0.408 82 L N 0.394 121.432 121.223 -0.307 0.000 2.291 82 L HA -0.127 4.213 4.340 0.000 0.000 0.214 82 L C 2.682 179.367 176.870 -0.309 0.000 1.120 82 L CA 1.199 55.810 54.840 -0.382 0.000 0.799 82 L CB -0.697 40.954 42.059 -0.680 0.000 0.925 82 L HN 0.313 nan 8.230 nan 0.000 0.446 83 S N 0.421 115.935 115.700 -0.309 0.000 2.399 83 S HA -0.100 4.370 4.470 0.000 0.000 0.231 83 S C 1.683 176.162 174.600 -0.202 0.000 1.022 83 S CA 0.967 59.030 58.200 -0.227 0.000 0.983 83 S CB -0.384 62.698 63.200 -0.197 0.000 0.803 83 S HN 0.578 nan 8.310 nan 0.000 0.480 84 G N 1.008 109.642 108.800 -0.277 0.000 2.160 84 G HA2 -0.221 3.739 3.960 0.000 0.000 0.244 84 G HA3 -0.221 3.739 3.960 0.000 0.000 0.244 84 G C 0.317 175.103 174.900 -0.190 0.000 1.022 84 G CA 0.441 45.414 45.100 -0.212 0.000 0.741 84 G HN 0.534 nan 8.290 nan 0.000 0.508 85 D N 0.242 120.473 120.400 -0.281 0.000 2.144 85 D HA 0.105 4.745 4.640 0.000 0.000 0.200 85 D C 1.902 178.143 176.300 -0.099 0.000 0.978 85 D CA 1.404 55.312 54.000 -0.153 0.000 0.833 85 D CB -0.044 40.707 40.800 -0.082 0.000 0.961 85 D HN 0.838 nan 8.370 nan 0.000 0.470 86 A N 1.181 123.898 122.820 -0.173 0.000 2.366 86 A HA 0.078 4.398 4.320 0.000 0.000 0.272 86 A C 0.828 178.370 177.584 -0.070 0.000 1.135 86 A CA -0.330 51.680 52.037 -0.045 0.000 0.804 86 A CB 0.619 19.638 19.000 0.033 0.000 1.064 86 A HN -0.075 nan 8.150 nan 0.000 0.499 87 D N 0.598 120.956 120.400 -0.069 0.000 2.224 87 D HA 0.062 4.703 4.640 0.000 0.000 0.205 87 D C 0.586 176.864 176.300 -0.035 0.000 0.965 87 D CA 1.560 55.532 54.000 -0.046 0.000 0.852 87 D CB -0.063 40.688 40.800 -0.081 0.000 0.947 87 D HN 0.648 nan 8.370 nan 0.000 0.494 88 L N -2.963 118.186 121.223 -0.124 0.000 2.568 88 L HA 0.505 4.845 4.340 0.000 0.000 0.257 88 L C -1.476 175.367 176.870 -0.046 0.000 1.024 88 L CA -1.137 53.656 54.840 -0.078 0.000 0.854 88 L CB 1.784 43.727 42.059 -0.192 0.000 1.460 88 L HN -0.352 nan 8.230 nan 0.000 0.409 89 L N 1.486 122.703 121.223 -0.009 0.000 2.330 89 L HA 0.623 4.963 4.340 0.000 0.000 0.271 89 L C -0.754 176.128 176.870 0.020 0.000 1.013 89 L CA -0.653 54.198 54.840 0.019 0.000 0.816 89 L CB 2.232 44.300 42.059 0.015 0.000 1.287 89 L HN 0.506 nan 8.230 nan 0.000 0.435 90 I N 2.114 122.708 120.570 0.039 0.000 2.355 90 I HA 0.218 4.388 4.170 0.000 0.000 0.288 90 I C -0.480 175.659 176.117 0.035 0.000 0.999 90 I CA -0.377 60.947 61.300 0.040 0.000 1.163 90 I CB 1.615 39.650 38.000 0.058 0.000 1.316 90 I HN 0.516 nan 8.210 nan 0.000 0.454 91 N N 6.619 125.333 118.700 0.023 0.000 2.462 91 N HA 0.227 4.967 4.740 0.000 0.000 0.242 91 N C -0.886 174.633 175.510 0.015 0.000 1.010 91 N CA -0.300 52.759 53.050 0.015 0.000 0.939 91 N CB 1.103 39.595 38.487 0.007 0.000 1.127 91 N HN 0.222 nan 8.380 nan 0.000 0.509 92 V N 3.893 123.815 119.914 0.013 0.000 2.427 92 V HA 0.236 4.356 4.120 0.000 0.000 0.268 92 V C 0.180 176.277 176.094 0.005 0.000 1.046 92 V CA -0.484 61.823 62.300 0.011 0.000 0.970 92 V CB 0.866 32.695 31.823 0.011 0.000 1.001 92 V HN 0.308 nan 8.190 nan 0.000 0.476 93 V N 4.027 123.947 119.914 0.010 0.000 2.495 93 V HA 0.319 4.440 4.120 0.000 0.000 0.298 93 V C -0.216 175.887 176.094 0.015 0.000 1.031 93 V CA -0.762 61.546 62.300 0.014 0.000 0.871 93 V CB 2.087 33.921 31.823 0.018 0.000 0.988 93 V HN 0.937 nan 8.190 nan 0.000 0.432 94 D N 3.829 124.240 120.400 0.019 0.000 2.339 94 D HA 0.363 5.003 4.640 0.000 0.000 0.256 94 D C 0.998 177.313 176.300 0.025 0.000 1.214 94 D CA 0.358 54.371 54.000 0.021 0.000 0.877 94 D CB 1.870 42.686 40.800 0.027 0.000 1.111 94 D HN 0.608 nan 8.370 nan 0.000 0.478 95 A N 3.109 125.941 122.820 0.019 0.000 2.015 95 A HA -0.129 4.191 4.320 0.000 0.000 0.219 95 A C 2.023 179.619 177.584 0.021 0.000 1.163 95 A CA 1.584 53.632 52.037 0.018 0.000 0.646 95 A CB -0.482 18.526 19.000 0.013 0.000 0.806 95 A HN 0.614 nan 8.150 nan 0.000 0.448 96 S N -0.403 115.310 115.700 0.022 0.000 2.522 96 S HA 0.020 4.490 4.470 0.000 0.000 0.227 96 S C 0.624 175.242 174.600 0.031 0.000 0.986 96 S CA 0.568 58.783 58.200 0.024 0.000 0.929 96 S CB -0.106 63.108 63.200 0.023 0.000 0.769 96 S HN 0.521 nan 8.310 nan 0.000 0.529 97 N N 0.699 119.422 118.700 0.038 0.000 2.610 97 N HA 0.374 5.114 4.740 0.000 0.000 0.307 97 N C 0.518 176.060 175.510 0.054 0.000 1.813 97 N CA -0.119 52.961 53.050 0.049 0.000 0.901 97 N CB 0.574 39.100 38.487 0.064 0.000 1.354 97 N HN 0.230 nan 8.380 nan 0.000 0.491 98 L N 0.700 121.948 121.223 0.041 0.000 1.976 98 L HA -0.247 4.094 4.340 0.000 0.000 0.223 98 L C 2.417 179.317 176.870 0.051 0.000 1.081 98 L CA 1.831 56.694 54.840 0.039 0.000 0.784 98 L CB -0.072 42.001 42.059 0.024 0.000 0.896 98 L HN 0.382 nan 8.230 nan 0.000 0.438 99 E N -0.311 119.915 120.200 0.043 0.000 2.130 99 E HA -0.324 4.026 4.350 0.000 0.000 0.196 99 E C 2.181 178.834 176.600 0.089 0.000 0.998 99 E CA 1.751 58.178 56.400 0.045 0.000 0.806 99 E CB 0.061 29.778 29.700 0.028 0.000 0.738 99 E HN 0.320 nan 8.360 nan 0.000 0.459 100 R N 0.680 121.238 120.500 0.097 0.000 2.062 100 R HA -0.049 4.291 4.340 0.000 0.000 0.229 100 R C 1.845 178.247 176.300 0.171 0.000 1.128 100 R CA 2.079 58.254 56.100 0.126 0.000 0.960 100 R CB -0.359 30.009 30.300 0.113 0.000 0.855 100 R HN 0.150 nan 8.270 nan 0.000 0.432 101 N N 0.239 119.023 118.700 0.138 0.000 2.244 101 N HA -0.093 4.647 4.740 0.000 0.000 0.183 101 N C 1.654 177.243 175.510 0.133 0.000 1.016 101 N CA 1.170 54.298 53.050 0.130 0.000 0.866 101 N CB -0.042 38.492 38.487 0.077 0.000 0.980 101 N HN 0.227 nan 8.380 nan 0.000 0.430 102 L N 0.260 121.554 121.223 0.118 0.000 2.261 102 L HA -0.201 4.139 4.340 0.000 0.000 0.216 102 L C 2.204 179.149 176.870 0.126 0.000 1.114 102 L CA 0.831 55.728 54.840 0.094 0.000 0.777 102 L CB -0.439 41.657 42.059 0.062 0.000 0.910 102 L HN 0.251 nan 8.230 nan 0.000 0.440 103 Y N 0.431 120.776 120.300 0.075 0.000 2.070 103 Y HA -0.350 4.200 4.550 0.000 0.000 0.280 103 Y C 2.415 178.374 175.900 0.099 0.000 1.148 103 Y CA 1.960 60.119 58.100 0.097 0.000 1.125 103 Y CB -0.144 38.390 38.460 0.122 0.000 0.975 103 Y HN 0.092 nan 8.280 nan 0.000 0.492 104 L N -0.148 121.224 121.223 0.249 0.000 2.042 104 L HA -0.218 4.122 4.340 0.000 0.000 0.210 104 L C 2.151 179.033 176.870 0.020 0.000 1.076 104 L CA 2.679 57.597 54.840 0.130 0.000 0.749 104 L CB -1.360 40.771 42.059 0.119 0.000 0.893 104 L HN 0.296 nan 8.230 nan 0.000 0.432 105 T N 0.041 114.609 114.554 0.023 0.000 2.720 105 T HA -0.208 4.142 4.350 0.000 0.000 0.268 105 T C 1.987 176.661 174.700 -0.044 0.000 1.037 105 T CA 1.731 63.825 62.100 -0.010 0.000 1.144 105 T CB -0.399 68.474 68.868 0.007 0.000 0.864 105 T HN 0.361 nan 8.240 nan 0.000 0.444 106 L N 0.658 121.846 121.223 -0.057 0.000 2.083 106 L HA -0.152 4.188 4.340 0.000 0.000 0.209 106 L C 2.723 179.537 176.870 -0.093 0.000 1.083 106 L CA 1.509 56.304 54.840 -0.075 0.000 0.752 106 L CB -0.367 41.634 42.059 -0.096 0.000 0.899 106 L HN 0.386 nan 8.230 nan 0.000 0.433 107 Q N -0.466 119.264 119.800 -0.116 0.000 2.119 107 Q HA -0.204 4.136 4.340 0.000 0.000 0.201 107 Q C 2.242 178.046 176.000 -0.326 0.000 0.972 107 Q CA 1.229 56.961 55.803 -0.119 0.000 0.847 107 Q CB -0.055 28.686 28.738 0.006 0.000 0.903 107 Q HN 0.547 nan 8.270 nan 0.000 0.433 108 L N 0.130 121.220 121.223 -0.221 0.000 2.141 108 L HA -0.173 4.167 4.340 0.000 0.000 0.209 108 L C 2.125 178.867 176.870 -0.213 0.000 1.094 108 L CA 0.822 55.524 54.840 -0.230 0.000 0.763 108 L CB -0.263 41.719 42.059 -0.128 0.000 0.908 108 L HN 0.256 nan 8.230 nan 0.000 0.437 109 L N -0.972 120.159 121.223 -0.154 0.000 2.162 109 L HA -0.087 4.253 4.340 0.000 0.000 0.205 109 L C 2.469 179.272 176.870 -0.112 0.000 1.086 109 L CA 0.799 55.575 54.840 -0.107 0.000 0.778 109 L CB -0.351 41.672 42.059 -0.059 0.000 0.928 109 L HN 0.222 nan 8.230 nan 0.000 0.446 110 E N 0.132 120.256 120.200 -0.127 0.000 2.153 110 E HA -0.188 4.162 4.350 0.000 0.000 0.194 110 E C 2.139 178.611 176.600 -0.213 0.000 0.988 110 E CA 0.804 57.161 56.400 -0.072 0.000 0.811 110 E CB 0.059 29.827 29.700 0.113 0.000 0.746 110 E HN 0.274 nan 8.360 nan 0.000 0.466 111 L N -0.298 120.629 121.223 -0.493 0.000 2.141 111 L HA -0.043 4.297 4.340 0.000 0.000 0.209 111 L C 1.611 178.338 176.870 -0.239 0.000 1.094 111 L CA 1.805 56.355 54.840 -0.484 0.000 0.763 111 L CB -1.244 40.408 42.059 -0.679 0.000 0.908 111 L HN 0.342 nan 8.230 nan 0.000 0.437 112 G N 0.137 108.825 108.800 -0.187 0.000 2.171 112 G HA2 -0.260 3.700 3.960 0.000 0.000 0.238 112 G HA3 -0.260 3.700 3.960 0.000 0.000 0.238 112 G C 0.232 175.073 174.900 -0.100 0.000 1.039 112 G CA 0.053 45.088 45.100 -0.110 0.000 0.759 112 G HN 0.314 nan 8.290 nan 0.000 0.501 113 I N 1.189 121.686 120.570 -0.122 0.000 2.395 113 I HA 0.283 4.453 4.170 0.000 0.000 0.289 113 I C -1.784 174.308 176.117 -0.041 0.000 1.023 113 I CA -2.432 58.813 61.300 -0.090 0.000 1.350 113 I CB 1.265 39.191 38.000 -0.122 0.000 1.409 113 I HN -0.116 nan 8.210 nan 0.000 0.507 114 P HA 0.050 nan 4.420 nan 0.000 0.267 114 P C -0.819 176.518 177.300 0.060 0.000 1.209 114 P CA -0.261 62.874 63.100 0.058 0.000 0.763 114 P CB 0.298 32.090 31.700 0.154 0.000 0.816 115 C N 2.947 122.273 119.300 0.045 0.000 3.291 115 C HA 0.744 5.204 4.460 0.000 0.000 0.316 115 C C -1.076 173.939 174.990 0.041 0.000 1.391 115 C CA -1.065 57.973 59.018 0.034 0.000 1.394 115 C CB 0.700 28.441 27.740 0.003 0.000 1.744 115 C HN 0.436 nan 8.230 nan 0.000 0.461 116 I N 2.185 122.776 120.570 0.036 0.000 2.439 116 I HA 0.345 4.515 4.170 0.000 0.000 0.283 116 I C -0.344 175.789 176.117 0.026 0.000 1.023 116 I CA -0.558 60.764 61.300 0.037 0.000 1.100 116 I CB 1.881 39.910 38.000 0.047 0.000 1.238 116 I HN 0.601 nan 8.210 nan 0.000 0.445 117 V N 5.697 125.623 119.914 0.020 0.000 2.479 117 V HA 0.210 4.330 4.120 0.000 0.000 0.281 117 V C 0.783 176.887 176.094 0.017 0.000 1.031 117 V CA -0.128 62.182 62.300 0.016 0.000 1.038 117 V CB 1.103 32.934 31.823 0.012 0.000 0.981 117 V HN 0.815 nan 8.190 nan 0.000 0.478 118 A N 6.597 129.427 122.820 0.016 0.000 2.412 118 A HA 0.574 4.894 4.320 0.000 0.000 0.334 118 A C -0.506 177.085 177.584 0.011 0.000 1.419 118 A CA -0.509 51.536 52.037 0.014 0.000 0.930 118 A CB 0.134 19.142 19.000 0.014 0.000 1.149 118 A HN 0.713 nan 8.150 nan 0.000 0.515 119 L N 2.949 124.178 121.223 0.010 0.000 2.454 119 L HA 0.205 4.546 4.340 0.000 0.000 0.284 119 L C 0.155 177.029 176.870 0.008 0.000 1.139 119 L CA 0.183 55.029 54.840 0.010 0.000 0.911 119 L CB -0.542 41.522 42.059 0.009 0.000 1.262 119 L HN 0.735 nan 8.230 nan 0.000 0.453 120 N N 3.963 122.668 118.700 0.008 0.000 2.495 120 N HA 0.456 5.196 4.740 0.000 0.000 0.280 120 N C 0.057 175.572 175.510 0.008 0.000 1.168 120 N CA -0.201 52.853 53.050 0.007 0.000 0.978 120 N CB 0.878 39.369 38.487 0.007 0.000 1.191 120 N HN 0.526 nan 8.380 nan 0.000 0.497 121 M N 1.131 120.735 119.600 0.006 0.000 2.417 121 M HA -0.219 4.261 4.480 0.000 0.000 0.205 121 M C 0.044 176.349 176.300 0.008 0.000 0.452 121 M CA 0.181 55.486 55.300 0.008 0.000 0.512 121 M CB -1.512 31.095 32.600 0.011 0.000 1.774 121 M HN 0.523 nan 8.290 nan 0.000 0.874 122 L N 0.427 121.654 121.223 0.006 0.000 2.217 122 L HA -0.164 4.176 4.340 0.000 0.000 0.211 122 L C 2.427 179.301 176.870 0.005 0.000 1.107 122 L CA 1.626 56.470 54.840 0.006 0.000 0.783 122 L CB -0.415 41.646 42.059 0.004 0.000 0.919 122 L HN 0.615 nan 8.230 nan 0.000 0.442 123 D N 0.624 121.026 120.400 0.004 0.000 2.117 123 D HA -0.232 4.408 4.640 0.000 0.000 0.197 123 D C 2.055 178.359 176.300 0.006 0.000 0.987 123 D CA 1.387 55.390 54.000 0.004 0.000 0.829 123 D CB -0.441 40.361 40.800 0.003 0.000 0.961 123 D HN 0.355 nan 8.370 nan 0.000 0.460 124 I N 1.209 121.784 120.570 0.007 0.000 2.226 124 I HA -0.217 3.953 4.170 0.000 0.000 0.245 124 I C 2.775 178.898 176.117 0.010 0.000 1.100 124 I CA 1.107 62.412 61.300 0.009 0.000 1.374 124 I CB -0.358 37.649 38.000 0.012 0.000 1.057 124 I HN 0.025 nan 8.210 nan 0.000 0.413 125 A N 0.339 123.165 122.820 0.010 0.000 1.908 125 A HA -0.284 4.036 4.320 0.000 0.000 0.218 125 A C 2.287 179.876 177.584 0.008 0.000 1.181 125 A CA 2.078 54.121 52.037 0.010 0.000 0.627 125 A CB -0.638 18.368 19.000 0.010 0.000 0.818 125 A HN 0.491 nan 8.150 nan 0.000 0.445 126 E N -0.476 119.728 120.200 0.007 0.000 2.028 126 E HA -0.194 4.156 4.350 0.000 0.000 0.191 126 E C 2.029 178.632 176.600 0.006 0.000 0.988 126 E CA 1.109 57.512 56.400 0.006 0.000 0.799 126 E CB -0.079 29.624 29.700 0.004 0.000 0.755 126 E HN 0.338 nan 8.360 nan 0.000 0.447 127 K N 0.364 120.768 120.400 0.006 0.000 2.074 127 K HA -0.215 4.105 4.320 0.000 0.000 0.209 127 K C 2.047 178.651 176.600 0.007 0.000 1.048 127 K CA 1.341 57.631 56.287 0.006 0.000 0.926 127 K CB -0.167 32.337 32.500 0.006 0.000 0.713 127 K HN 0.101 nan 8.250 nan 0.000 0.444 128 Q N 0.606 120.411 119.800 0.008 0.000 2.444 128 Q HA 0.023 4.363 4.340 0.000 0.000 0.206 128 Q C -0.158 175.847 176.000 0.008 0.000 0.948 128 Q CA 0.085 55.894 55.803 0.009 0.000 0.946 128 Q CB -0.154 28.591 28.738 0.011 0.000 1.027 128 Q HN 0.208 nan 8.270 nan 0.000 0.513 129 N N -0.071 118.633 118.700 0.007 0.000 2.754 129 N HA -0.206 4.534 4.740 0.000 0.000 0.248 129 N C -1.358 174.156 175.510 0.007 0.000 1.093 129 N CA 0.622 53.676 53.050 0.006 0.000 0.699 129 N CB -1.052 37.439 38.487 0.006 0.000 1.016 129 N HN 0.303 nan 8.380 nan 0.000 0.552 130 I N 1.443 122.018 120.570 0.008 0.000 2.404 130 I HA 0.357 4.527 4.170 0.000 0.000 0.293 130 I C 0.747 176.868 176.117 0.007 0.000 0.992 130 I CA -0.770 60.534 61.300 0.008 0.000 1.149 130 I CB 1.622 39.628 38.000 0.010 0.000 1.315 130 I HN 0.052 nan 8.210 nan 0.000 0.446 131 R N 5.429 125.932 120.500 0.006 0.000 2.711 131 R HA 0.837 5.177 4.340 0.000 0.000 0.284 131 R C -1.624 174.679 176.300 0.004 0.000 0.968 131 R CA -0.850 55.253 56.100 0.005 0.000 0.924 131 R CB 1.896 32.198 30.300 0.004 0.000 1.162 131 R HN 0.351 nan 8.270 nan 0.000 0.465 132 I N 1.608 122.181 120.570 0.004 0.000 2.406 132 I HA 0.153 4.323 4.170 0.000 0.000 0.290 132 I C -0.146 175.973 176.117 0.003 0.000 0.999 132 I CA -0.682 60.620 61.300 0.004 0.000 1.124 132 I CB 2.064 40.068 38.000 0.006 0.000 1.289 132 I HN 0.531 nan 8.210 nan 0.000 0.441 133 E N 6.574 126.775 120.200 0.001 0.000 1.795 133 E HA 0.144 4.494 4.350 0.000 0.000 0.261 133 E C 1.262 177.863 176.600 0.001 0.000 1.238 133 E CA 0.147 56.547 56.400 0.001 0.000 1.001 133 E CB 0.270 29.969 29.700 -0.001 0.000 1.065 133 E HN 0.593 nan 8.360 nan 0.000 0.418 134 I N 0.888 121.460 120.570 0.002 0.000 2.163 134 I HA -0.327 3.843 4.170 0.000 0.000 0.243 134 I C 1.867 177.986 176.117 0.003 0.000 1.085 134 I CA 1.298 62.600 61.300 0.003 0.000 1.347 134 I CB 0.002 38.004 38.000 0.005 0.000 1.044 134 I HN 0.280 nan 8.210 nan 0.000 0.408 135 D N 0.543 120.944 120.400 0.002 0.000 2.144 135 D HA -0.120 4.520 4.640 0.000 0.000 0.200 135 D C 2.146 178.446 176.300 0.000 0.000 0.978 135 D CA 1.297 55.298 54.000 0.002 0.000 0.833 135 D CB 0.069 40.870 40.800 0.002 0.000 0.961 135 D HN 0.319 nan 8.370 nan 0.000 0.470 136 A N 0.095 122.915 122.820 -0.001 0.000 1.930 136 A HA -0.079 4.242 4.320 0.000 0.000 0.217 136 A C 2.235 179.817 177.584 -0.004 0.000 1.175 136 A CA 0.680 52.716 52.037 -0.003 0.000 0.627 136 A CB -0.659 18.339 19.000 -0.004 0.000 0.815 136 A HN 0.351 nan 8.150 nan 0.000 0.443 137 L N -0.725 120.497 121.223 -0.002 0.000 2.027 137 L HA -0.133 4.207 4.340 0.000 0.000 0.206 137 L C 2.812 179.681 176.870 -0.001 0.000 1.074 137 L CA 1.823 56.662 54.840 -0.002 0.000 0.745 137 L CB -0.403 41.657 42.059 0.001 0.000 0.898 137 L HN 0.493 nan 8.230 nan 0.000 0.433 138 S N -0.416 115.285 115.700 0.001 0.000 2.374 138 S HA -0.244 4.226 4.470 0.000 0.000 0.227 138 S C 2.046 176.646 174.600 -0.001 0.000 1.037 138 S CA 1.488 59.689 58.200 0.002 0.000 1.024 138 S CB -0.155 63.047 63.200 0.004 0.000 0.861 138 S HN 0.577 nan 8.310 nan 0.000 0.456 139 A N 1.935 124.754 122.820 -0.002 0.000 1.902 139 A HA -0.055 4.265 4.320 0.000 0.000 0.217 139 A C 2.238 179.819 177.584 -0.005 0.000 1.181 139 A CA 1.265 53.300 52.037 -0.003 0.000 0.623 139 A CB -0.518 18.480 19.000 -0.004 0.000 0.818 139 A HN 0.463 nan 8.150 nan 0.000 0.443 140 R N -0.155 120.341 120.500 -0.007 0.000 2.073 140 R HA 0.083 4.423 4.340 0.000 0.000 0.229 140 R C 2.020 178.315 176.300 -0.008 0.000 1.120 140 R CA 1.027 57.122 56.100 -0.009 0.000 0.967 140 R CB -1.180 29.112 30.300 -0.012 0.000 0.862 140 R HN 0.582 nan 8.270 nan 0.000 0.436 141 L N -0.571 120.647 121.223 -0.007 0.000 2.156 141 L HA 0.065 4.405 4.340 0.000 0.000 0.208 141 L C 1.146 178.012 176.870 -0.008 0.000 1.095 141 L CA 1.086 55.921 54.840 -0.009 0.000 0.770 141 L CB -0.456 41.599 42.059 -0.007 0.000 0.914 141 L HN 0.452 nan 8.230 nan 0.000 0.439 142 G N 0.093 108.889 108.800 -0.005 0.000 2.149 142 G HA2 -0.257 3.704 3.960 0.000 0.000 0.235 142 G HA3 -0.257 3.704 3.960 0.000 0.000 0.235 142 G C 0.013 174.911 174.900 -0.004 0.000 1.018 142 G CA 0.034 45.131 45.100 -0.005 0.000 0.728 142 G HN 0.526 nan 8.290 nan 0.000 0.508 143 C N -3.165 116.135 119.300 0.000 0.000 3.332 143 C HA 0.932 5.392 4.460 0.000 0.000 0.329 143 C C -2.596 172.402 174.990 0.012 0.000 1.434 143 C CA -1.913 57.109 59.018 0.007 0.000 1.314 143 C CB 1.357 29.102 27.740 0.008 0.000 1.664 143 C HN 0.181 nan 8.230 nan 0.000 0.457 144 P HA 0.375 nan 4.420 nan 0.000 0.269 144 P C -0.968 176.343 177.300 0.019 0.000 1.215 144 P CA -0.033 63.080 63.100 0.023 0.000 0.780 144 P CB 0.514 32.235 31.700 0.035 0.000 0.898 145 V N 4.571 124.495 119.914 0.016 0.000 2.419 145 V HA 0.263 4.383 4.120 0.000 0.000 0.287 145 V C -0.287 175.816 176.094 0.014 0.000 1.017 145 V CA -0.460 61.848 62.300 0.014 0.000 0.844 145 V CB 1.288 33.117 31.823 0.010 0.000 1.011 145 V HN 0.367 nan 8.190 nan 0.000 0.429 146 I N 7.714 128.293 120.570 0.015 0.000 2.312 146 I HA 0.391 4.561 4.170 0.000 0.000 0.290 146 I C -2.184 173.938 176.117 0.008 0.000 1.008 146 I CA -2.808 58.500 61.300 0.013 0.000 1.226 146 I CB 1.730 39.739 38.000 0.015 0.000 1.371 146 I HN 0.349 nan 8.210 nan 0.000 0.468 147 P HA 0.313 nan 4.420 nan 0.000 0.271 147 P C -0.846 176.454 177.300 0.000 0.000 1.216 147 P CA -0.287 62.816 63.100 0.004 0.000 0.771 147 P CB 1.392 33.094 31.700 0.003 0.000 0.864 148 L N 3.492 124.715 121.223 -0.000 0.000 2.409 148 L HA 0.418 4.758 4.340 0.000 0.000 0.262 148 L C -0.305 176.563 176.870 -0.004 0.000 0.992 148 L CA -0.681 54.156 54.840 -0.005 0.000 0.817 148 L CB 2.549 44.605 42.059 -0.005 0.000 1.350 148 L HN 0.072 nan 8.230 nan 0.000 0.411 149 V N 1.447 121.357 119.914 -0.007 0.000 2.383 149 V HA 0.184 4.304 4.120 0.000 0.000 0.264 149 V C 0.790 176.878 176.094 -0.010 0.000 1.001 149 V CA -0.185 62.111 62.300 -0.006 0.000 0.828 149 V CB 0.770 32.590 31.823 -0.005 0.000 1.069 149 V HN 0.879 nan 8.190 nan 0.000 0.451 150 S N 1.683 117.378 115.700 -0.009 0.000 2.440 150 S HA -0.187 4.283 4.470 0.000 0.000 0.238 150 S C 2.150 176.741 174.600 -0.015 0.000 1.010 150 S CA 1.991 60.183 58.200 -0.014 0.000 0.972 150 S CB -0.071 63.125 63.200 -0.007 0.000 0.774 150 S HN 0.957 nan 8.310 nan 0.000 0.501 151 T N 1.215 115.764 114.554 -0.009 0.000 2.698 151 T HA 0.007 4.357 4.350 0.000 0.000 0.260 151 T C 1.775 176.467 174.700 -0.013 0.000 1.044 151 T CA 0.465 62.560 62.100 -0.008 0.000 1.149 151 T CB -0.307 68.559 68.868 -0.003 0.000 0.864 151 T HN 0.181 nan 8.240 nan 0.000 0.419 152 R N 1.512 122.005 120.500 -0.012 0.000 2.241 152 R HA 0.067 4.407 4.340 0.000 0.000 0.224 152 R C 2.050 178.339 176.300 -0.020 0.000 1.101 152 R CA 0.847 56.939 56.100 -0.013 0.000 0.995 152 R CB -0.875 29.419 30.300 -0.010 0.000 0.870 152 R HN 0.789 nan 8.270 nan 0.000 0.463 153 G N 1.188 109.973 108.800 -0.025 0.000 2.159 153 G HA2 -0.275 3.685 3.960 0.000 0.000 0.256 153 G HA3 -0.275 3.685 3.960 0.000 0.000 0.256 153 G C -0.164 174.716 174.900 -0.032 0.000 0.977 153 G CA -0.014 45.064 45.100 -0.035 0.000 0.652 153 G HN 0.179 nan 8.290 nan 0.000 0.531 154 R N 0.125 120.611 120.500 -0.023 0.000 2.401 154 R HA 0.507 4.847 4.340 0.000 0.000 0.299 154 R C 1.553 177.841 176.300 -0.019 0.000 1.064 154 R CA 0.814 56.903 56.100 -0.018 0.000 1.000 154 R CB 0.520 30.813 30.300 -0.012 0.000 0.973 154 R HN 1.419 nan 8.270 nan 0.000 0.438 155 G N 3.031 111.820 108.800 -0.018 0.000 2.179 155 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 155 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 155 G C 0.986 175.871 174.900 -0.025 0.000 0.977 155 G CA 0.143 45.234 45.100 -0.016 0.000 0.641 155 G HN 0.502 nan 8.290 nan 0.000 0.533 156 I N 1.035 121.580 120.570 -0.042 0.000 2.118 156 I HA -0.143 4.027 4.170 0.000 0.000 0.241 156 I C 2.584 178.667 176.117 -0.057 0.000 1.070 156 I CA 2.225 63.484 61.300 -0.069 0.000 1.327 156 I CB -0.741 37.203 38.000 -0.094 0.000 1.034 156 I HN 0.269 nan 8.210 nan 0.000 0.405 157 E N 0.623 120.800 120.200 -0.039 0.000 2.150 157 E HA -0.128 4.222 4.350 0.000 0.000 0.193 157 E C 2.256 178.856 176.600 0.001 0.000 0.985 157 E CA 1.244 57.633 56.400 -0.018 0.000 0.814 157 E CB -0.145 29.547 29.700 -0.013 0.000 0.752 157 E HN 0.484 nan 8.360 nan 0.000 0.466 158 A N 1.035 123.855 122.820 -0.001 0.000 1.969 158 A HA -0.136 4.184 4.320 0.000 0.000 0.218 158 A C 2.204 179.799 177.584 0.018 0.000 1.169 158 A CA 0.988 53.031 52.037 0.010 0.000 0.635 158 A CB -0.407 18.596 19.000 0.006 0.000 0.810 158 A HN 0.225 nan 8.150 nan 0.000 0.445 159 L N -0.321 120.908 121.223 0.010 0.000 2.109 159 L HA -0.026 4.314 4.340 0.000 0.000 0.207 159 L C 2.140 179.036 176.870 0.044 0.000 1.086 159 L CA 1.910 56.762 54.840 0.020 0.000 0.760 159 L CB -0.433 41.626 42.059 0.001 0.000 0.910 159 L HN 0.277 nan 8.230 nan 0.000 0.437 160 K N -0.594 119.829 120.400 0.038 0.000 2.103 160 K HA -0.198 4.123 4.320 0.000 0.000 0.207 160 K C 2.136 178.795 176.600 0.098 0.000 1.048 160 K CA 1.653 57.992 56.287 0.087 0.000 0.930 160 K CB -0.375 32.166 32.500 0.069 0.000 0.716 160 K HN 0.361 nan 8.250 nan 0.000 0.444 161 L N 0.511 121.775 121.223 0.069 0.000 2.046 161 L HA -0.209 4.132 4.340 0.000 0.000 0.208 161 L C 2.356 179.277 176.870 0.085 0.000 1.077 161 L CA 1.240 56.122 54.840 0.069 0.000 0.747 161 L CB -0.306 41.781 42.059 0.046 0.000 0.896 161 L HN 0.176 nan 8.230 nan 0.000 0.432 162 A N -0.234 122.634 122.820 0.079 0.000 1.969 162 A HA -0.163 4.157 4.320 0.000 0.000 0.218 162 A C 2.073 179.734 177.584 0.129 0.000 1.169 162 A CA 1.391 53.481 52.037 0.089 0.000 0.635 162 A CB -0.633 18.409 19.000 0.069 0.000 0.810 162 A HN 0.485 nan 8.150 nan 0.000 0.445 163 I N -0.173 120.468 120.570 0.119 0.000 2.315 163 I HA -0.188 3.982 4.170 0.000 0.000 0.248 163 I C 1.394 177.630 176.117 0.197 0.000 1.117 163 I CA 1.185 62.545 61.300 0.099 0.000 1.404 163 I CB -0.296 37.734 38.000 0.050 0.000 1.071 163 I HN 0.203 nan 8.210 nan 0.000 0.419 164 D N 0.813 121.352 120.400 0.231 0.000 2.312 164 D HA -0.071 4.569 4.640 0.000 0.000 0.211 164 D C 1.807 178.264 176.300 0.262 0.000 0.964 164 D CA 0.896 55.086 54.000 0.318 0.000 0.877 164 D CB 0.000 40.919 40.800 0.198 0.000 0.924 164 D HN 0.368 nan 8.370 nan 0.000 0.515 165 R N -0.028 120.592 120.500 0.199 0.000 2.472 165 R HA 0.077 4.417 4.340 0.000 0.000 0.279 165 R C 0.148 176.514 176.300 0.110 0.000 0.953 165 R CA -0.467 55.708 56.100 0.125 0.000 1.088 165 R CB 0.202 30.550 30.300 0.080 0.000 1.197 165 R HN 0.179 nan 8.270 nan 0.000 0.536 166 Y N 2.636 122.955 120.300 0.031 0.000 2.683 166 Y HA 0.044 4.594 4.550 0.000 0.000 0.340 166 Y C 0.019 175.921 175.900 0.003 0.000 1.245 166 Y CA -0.708 57.397 58.100 0.007 0.000 1.485 166 Y CB 0.462 38.913 38.460 -0.014 0.000 1.328 166 Y HN -0.051 nan 8.280 nan 0.000 0.603 167 K N 2.257 122.499 120.400 -0.264 0.000 2.556 167 K HA 0.806 5.126 4.320 0.000 0.000 0.289 167 K C -1.473 175.037 176.600 -0.150 0.000 1.040 167 K CA -0.729 55.350 56.287 -0.345 0.000 0.894 167 K CB 0.820 33.197 32.500 -0.205 0.000 1.547 167 K HN 0.942 nan 8.250 nan 0.000 0.417 168 A N 1.734 124.476 122.820 -0.130 0.000 2.565 168 A HA 0.095 4.415 4.320 0.000 0.000 0.237 168 A C -0.239 177.322 177.584 -0.038 0.000 1.053 168 A CA -0.130 51.869 52.037 -0.063 0.000 0.755 168 A CB -0.609 18.355 19.000 -0.060 0.000 0.980 168 A HN 0.621 nan 8.150 nan 0.000 0.506 169 N N 2.132 120.819 118.700 -0.021 0.000 2.407 169 N HA 0.006 4.746 4.740 0.000 0.000 0.250 169 N C -0.030 175.469 175.510 -0.019 0.000 1.236 169 N CA 0.407 53.447 53.050 -0.015 0.000 0.879 169 N CB 0.298 38.775 38.487 -0.017 0.000 1.088 169 N HN 0.687 nan 8.380 nan 0.000 0.450 170 E N 1.002 121.193 120.200 -0.014 0.000 2.406 170 E HA -0.084 4.266 4.350 0.000 0.000 0.258 170 E C 0.112 176.706 176.600 -0.010 0.000 1.043 170 E CA -0.125 56.267 56.400 -0.013 0.000 0.929 170 E CB 0.253 29.947 29.700 -0.009 0.000 0.969 170 E HN 0.292 nan 8.360 nan 0.000 0.462 171 N N 4.054 122.748 118.700 -0.009 0.000 2.543 171 N HA -0.028 4.712 4.740 0.000 0.000 0.289 171 N C -0.789 174.722 175.510 0.002 0.000 1.223 171 N CA -0.027 53.021 53.050 -0.004 0.000 1.080 171 N CB -0.090 38.396 38.487 -0.003 0.000 1.450 171 N HN 0.247 nan 8.380 nan 0.000 0.501 172 V N 0.071 119.986 119.914 0.002 0.000 2.837 172 V HA 0.475 4.596 4.120 0.000 0.000 0.310 172 V C 0.625 176.728 176.094 0.014 0.000 1.059 172 V CA -1.067 61.236 62.300 0.005 0.000 1.004 172 V CB 1.233 33.056 31.823 0.001 0.000 1.045 172 V HN 0.341 nan 8.190 nan 0.000 0.465 173 E N 1.081 121.292 120.200 0.018 0.000 2.404 173 E HA 0.389 4.739 4.350 0.000 0.000 0.261 173 E C -0.126 176.485 176.600 0.019 0.000 1.074 173 E CA 0.146 56.564 56.400 0.029 0.000 0.917 173 E CB 1.103 30.823 29.700 0.034 0.000 0.965 173 E HN 0.707 nan 8.360 nan 0.000 0.433 174 L N 0.663 121.900 121.223 0.023 0.000 3.189 174 L HA 0.213 4.553 4.340 0.000 0.000 0.167 174 L C -0.587 176.267 176.870 -0.027 0.000 1.284 174 L CA -0.219 54.622 54.840 0.001 0.000 0.916 174 L CB 0.399 42.465 42.059 0.012 0.000 1.792 174 L HN 0.252 nan 8.230 nan 0.000 0.559 175 V N -0.288 119.589 119.914 -0.062 0.000 2.532 175 V HA 0.274 4.394 4.120 0.000 0.000 0.295 175 V C -0.913 175.049 176.094 -0.219 0.000 1.041 175 V CA -0.460 61.703 62.300 -0.229 0.000 0.926 175 V CB 1.280 32.790 31.823 -0.521 0.000 0.992 175 V HN 0.304 nan 8.190 nan 0.000 0.457 176 H N 3.671 122.569 119.070 -0.286 0.000 2.680 176 H HA 0.458 5.014 4.556 0.000 0.000 0.260 176 H C -0.865 174.369 175.328 -0.156 0.000 1.328 176 H CA -0.382 55.577 56.048 -0.148 0.000 1.269 176 H CB -0.154 29.565 29.762 -0.070 0.000 1.446 176 H HN 0.581 nan 8.280 nan 0.000 0.527 177 Y N 2.128 122.339 120.300 -0.148 0.000 2.336 177 Y HA 0.307 4.857 4.550 0.000 0.000 0.331 177 Y C 1.117 176.904 175.900 -0.189 0.000 1.211 177 Y CA -0.245 57.792 58.100 -0.104 0.000 1.346 177 Y CB 0.697 39.117 38.460 -0.067 0.000 1.271 177 Y HN 0.658 nan 8.280 nan 0.000 0.538 178 A N 2.311 125.163 122.820 0.053 0.000 2.520 178 A HA -0.053 4.267 4.320 0.000 0.000 0.235 178 A C 1.328 178.891 177.584 -0.036 0.000 1.065 178 A CA -0.387 51.632 52.037 -0.030 0.000 0.764 178 A CB 0.334 19.282 19.000 -0.087 0.000 1.002 178 A HN 0.905 nan 8.150 nan 0.000 0.502 179 Q N 1.330 121.100 119.800 -0.050 0.000 2.084 179 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 179 Q C -0.895 175.084 176.000 -0.036 0.000 0.978 179 Q CA 2.628 58.405 55.803 -0.043 0.000 0.844 179 Q CB -1.054 27.667 28.738 -0.029 0.000 0.898 179 Q HN 0.660 nan 8.270 nan 0.000 0.426 180 P HA -0.154 nan 4.420 nan 0.000 0.215 180 P C 0.918 178.195 177.300 -0.039 0.000 1.153 180 P CA 1.161 64.240 63.100 -0.035 0.000 0.853 180 P CB -0.101 31.576 31.700 -0.038 0.000 0.788 181 L N -1.659 119.540 121.223 -0.039 0.000 2.042 181 L HA -0.183 4.157 4.340 0.000 0.000 0.210 181 L C 2.507 179.324 176.870 -0.089 0.000 1.076 181 L CA 1.430 56.236 54.840 -0.057 0.000 0.749 181 L CB -0.981 41.059 42.059 -0.031 0.000 0.893 181 L HN -0.038 nan 8.230 nan 0.000 0.432 182 L N -0.707 120.476 121.223 -0.065 0.000 2.072 182 L HA -0.149 4.191 4.340 0.000 0.000 0.205 182 L C 2.430 179.268 176.870 -0.054 0.000 1.079 182 L CA 0.719 55.520 54.840 -0.066 0.000 0.752 182 L CB -0.627 41.410 42.059 -0.035 0.000 0.906 182 L HN 0.331 nan 8.230 nan 0.000 0.436 183 N N 0.108 118.783 118.700 -0.042 0.000 2.036 183 N HA -0.207 4.533 4.740 0.000 0.000 0.195 183 N C 1.756 177.242 175.510 -0.040 0.000 1.037 183 N CA 1.416 54.445 53.050 -0.034 0.000 0.855 183 N CB -0.269 38.202 38.487 -0.027 0.000 1.033 183 N HN 0.310 nan 8.380 nan 0.000 0.423 184 E N 0.938 121.111 120.200 -0.045 0.000 2.072 184 E HA -0.034 4.317 4.350 0.000 0.000 0.191 184 E C 1.997 178.561 176.600 -0.058 0.000 0.985 184 E CA 0.766 57.139 56.400 -0.045 0.000 0.801 184 E CB -0.386 29.289 29.700 -0.041 0.000 0.750 184 E HN 0.329 nan 8.360 nan 0.000 0.452 185 A N 1.883 124.654 122.820 -0.082 0.000 1.865 185 A HA -0.250 4.070 4.320 0.000 0.000 0.217 185 A C 2.074 179.617 177.584 -0.068 0.000 1.191 185 A CA 2.138 54.116 52.037 -0.098 0.000 0.623 185 A CB -0.736 18.174 19.000 -0.149 0.000 0.826 185 A HN 0.191 nan 8.150 nan 0.000 0.444 186 D N -0.700 119.666 120.400 -0.057 0.000 2.218 186 D HA -0.124 4.516 4.640 0.000 0.000 0.204 186 D C 2.173 178.448 176.300 -0.042 0.000 0.976 186 D CA 1.489 55.465 54.000 -0.040 0.000 0.853 186 D CB -0.126 40.656 40.800 -0.031 0.000 0.939 186 D HN 0.388 nan 8.370 nan 0.000 0.481 187 S N -0.808 114.863 115.700 -0.047 0.000 2.348 187 S HA -0.107 4.363 4.470 0.000 0.000 0.221 187 S C 2.228 176.785 174.600 -0.072 0.000 1.033 187 S CA 0.937 59.104 58.200 -0.054 0.000 1.010 187 S CB -0.480 62.694 63.200 -0.045 0.000 0.891 187 S HN 0.362 nan 8.310 nan 0.000 0.442 188 L N 1.189 122.376 121.223 -0.060 0.000 2.079 188 L HA -0.107 4.233 4.340 0.000 0.000 0.210 188 L C 3.050 179.888 176.870 -0.054 0.000 1.081 188 L CA 1.265 56.071 54.840 -0.057 0.000 0.752 188 L CB -0.811 41.227 42.059 -0.036 0.000 0.896 188 L HN 0.492 nan 8.230 nan 0.000 0.433 189 A N 0.089 122.884 122.820 -0.042 0.000 1.902 189 A HA -0.223 4.097 4.320 0.000 0.000 0.217 189 A C 2.309 179.874 177.584 -0.032 0.000 1.181 189 A CA 1.640 53.662 52.037 -0.025 0.000 0.623 189 A CB -0.335 18.656 19.000 -0.016 0.000 0.818 189 A HN 0.315 nan 8.150 nan 0.000 0.443 190 K N -0.259 120.112 120.400 -0.048 0.000 2.044 190 K HA -0.136 4.184 4.320 0.000 0.000 0.210 190 K C 1.292 177.856 176.600 -0.061 0.000 1.049 190 K CA 1.784 58.041 56.287 -0.051 0.000 0.927 190 K CB -0.535 31.928 32.500 -0.061 0.000 0.713 190 K HN 0.533 nan 8.250 nan 0.000 0.443 191 V N -0.296 119.558 119.914 -0.100 0.000 3.292 191 V HA 0.219 4.339 4.120 0.000 0.000 0.372 191 V C 0.180 176.244 176.094 -0.050 0.000 1.249 191 V CA -0.099 62.134 62.300 -0.111 0.000 1.378 191 V CB -1.022 30.640 31.823 -0.268 0.000 1.245 191 V HN 0.121 nan 8.190 nan 0.000 0.467 192 M N 1.532 121.119 119.600 -0.021 0.000 2.777 192 M HA 0.585 5.065 4.480 0.000 0.000 0.307 192 M C -2.482 173.827 176.300 0.016 0.000 1.228 192 M CA -1.972 53.334 55.300 0.010 0.000 0.871 192 M CB 2.273 34.886 32.600 0.021 0.000 1.721 192 M HN -0.010 nan 8.290 nan 0.000 0.487 193 P HA 0.085 nan 4.420 nan 0.000 0.268 193 P C -0.269 177.045 177.300 0.023 0.000 1.204 193 P CA 0.249 63.366 63.100 0.029 0.000 0.768 193 P CB 0.557 32.283 31.700 0.043 0.000 0.842 194 S N 0.986 116.695 115.700 0.016 0.000 2.515 194 S HA -0.092 4.378 4.470 0.000 0.000 0.231 194 S C 1.255 175.861 174.600 0.011 0.000 0.987 194 S CA 0.781 58.988 58.200 0.010 0.000 0.936 194 S CB -0.440 62.764 63.200 0.006 0.000 0.766 194 S HN 0.674 nan 8.310 nan 0.000 0.528 195 D N 0.958 121.367 120.400 0.016 0.000 2.349 195 D HA 0.001 4.641 4.640 0.000 0.000 0.224 195 D C 0.314 176.621 176.300 0.013 0.000 1.029 195 D CA 0.038 54.046 54.000 0.014 0.000 0.879 195 D CB -0.069 40.741 40.800 0.017 0.000 0.906 195 D HN 0.330 nan 8.370 nan 0.000 0.528 196 I N 1.209 121.790 120.570 0.018 0.000 2.385 196 I HA 0.238 4.408 4.170 0.000 0.000 0.294 196 I C -2.225 173.894 176.117 0.003 0.000 0.988 196 I CA -2.400 58.907 61.300 0.012 0.000 1.265 196 I CB 1.362 39.381 38.000 0.032 0.000 1.388 196 I HN -0.336 nan 8.210 nan 0.000 0.480 197 P HA -0.000 nan 4.420 nan 0.000 0.267 197 P C 0.612 177.912 177.300 -0.000 0.000 1.205 197 P CA -0.282 62.810 63.100 -0.012 0.000 0.765 197 P CB 0.664 32.346 31.700 -0.029 0.000 0.828 198 L N 5.077 126.301 121.223 0.002 0.000 2.010 198 L HA -0.280 4.061 4.340 0.000 0.000 0.219 198 L C 2.147 179.028 176.870 0.018 0.000 1.077 198 L CA 2.113 56.959 54.840 0.008 0.000 0.773 198 L CB -0.849 41.213 42.059 0.004 0.000 0.892 198 L HN 0.323 nan 8.230 nan 0.000 0.436 199 K N -1.184 119.222 120.400 0.011 0.000 2.044 199 K HA -0.257 4.063 4.320 0.000 0.000 0.210 199 K C 2.165 178.792 176.600 0.044 0.000 1.049 199 K CA 2.209 58.508 56.287 0.019 0.000 0.927 199 K CB -0.187 32.310 32.500 -0.006 0.000 0.713 199 K HN 0.562 nan 8.250 nan 0.000 0.443 200 Q N -0.346 119.466 119.800 0.021 0.000 2.119 200 Q HA -0.134 4.206 4.340 0.000 0.000 0.201 200 Q C 2.132 178.216 176.000 0.140 0.000 0.972 200 Q CA 1.126 56.959 55.803 0.051 0.000 0.847 200 Q CB 0.028 28.753 28.738 -0.022 0.000 0.903 200 Q HN 0.275 nan 8.270 nan 0.000 0.433 201 R N 0.225 120.774 120.500 0.082 0.000 2.075 201 R HA -0.046 4.294 4.340 0.000 0.000 0.232 201 R C 2.220 178.560 176.300 0.066 0.000 1.126 201 R CA 0.737 56.879 56.100 0.072 0.000 0.963 201 R CB -0.133 30.189 30.300 0.037 0.000 0.858 201 R HN 0.165 nan 8.270 nan 0.000 0.435 202 R N -0.069 120.469 120.500 0.064 0.000 2.105 202 R HA -0.187 4.153 4.340 0.000 0.000 0.239 202 R C 1.861 178.191 176.300 0.051 0.000 1.135 202 R CA 1.166 57.288 56.100 0.037 0.000 0.967 202 R CB -0.667 29.656 30.300 0.040 0.000 0.861 202 R HN 0.387 nan 8.270 nan 0.000 0.442 203 W N 1.667 122.926 121.300 -0.067 0.000 2.358 203 W HA -0.107 4.553 4.660 0.000 0.000 0.303 203 W C 1.921 178.401 176.519 -0.066 0.000 1.208 203 W CA 1.200 58.501 57.345 -0.073 0.000 1.274 203 W CB -0.419 29.007 29.460 -0.057 0.000 1.138 203 W HN -0.045 nan 8.180 nan 0.000 0.515 204 L N 0.161 121.405 121.223 0.034 0.000 2.017 204 L HA -0.127 4.213 4.340 0.000 0.000 0.208 204 L C 2.723 179.486 176.870 -0.178 0.000 1.073 204 L CA 1.574 56.346 54.840 -0.113 0.000 0.745 204 L CB -1.573 40.523 42.059 0.062 0.000 0.894 204 L HN 0.200 nan 8.230 nan 0.000 0.432 205 G N 0.236 108.966 108.800 -0.116 0.000 2.476 205 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 205 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 205 G C 1.610 176.396 174.900 -0.191 0.000 1.164 205 G CA 0.825 45.852 45.100 -0.121 0.000 0.768 205 G HN 0.250 nan 8.290 nan 0.000 0.560 206 L N -0.046 121.012 121.223 -0.274 0.000 2.079 206 L HA -0.128 4.212 4.340 0.000 0.000 0.210 206 L C 3.213 179.873 176.870 -0.350 0.000 1.081 206 L CA 1.046 55.672 54.840 -0.358 0.000 0.752 206 L CB -0.319 41.439 42.059 -0.501 0.000 0.896 206 L HN 0.170 nan 8.230 nan 0.000 0.433 207 Q N -0.611 118.906 119.800 -0.470 0.000 2.083 207 Q HA -0.125 4.216 4.340 0.000 0.000 0.198 207 Q C 2.275 178.142 176.000 -0.221 0.000 0.969 207 Q CA 1.491 57.037 55.803 -0.428 0.000 0.838 207 Q CB -0.273 28.049 28.738 -0.693 0.000 0.900 207 Q HN 0.554 nan 8.270 nan 0.000 0.436 208 M N 0.174 119.666 119.600 -0.179 0.000 2.108 208 M HA -0.166 4.314 4.480 0.000 0.000 0.261 208 M C 2.235 178.488 176.300 -0.078 0.000 1.066 208 M CA 1.329 56.572 55.300 -0.095 0.000 1.107 208 M CB -0.374 32.186 32.600 -0.066 0.000 1.356 208 M HN 0.122 nan 8.290 nan 0.000 0.406 209 L N -0.440 120.724 121.223 -0.098 0.000 2.083 209 L HA -0.203 4.137 4.340 0.000 0.000 0.209 209 L C 2.514 179.352 176.870 -0.053 0.000 1.083 209 L CA 1.241 56.038 54.840 -0.072 0.000 0.752 209 L CB -0.591 41.413 42.059 -0.091 0.000 0.899 209 L HN 0.391 nan 8.230 nan 0.000 0.433 210 E N -0.105 120.053 120.200 -0.070 0.000 2.072 210 E HA -0.123 4.227 4.350 0.000 0.000 0.190 210 E C 1.184 177.775 176.600 -0.015 0.000 0.982 210 E CA 0.990 57.372 56.400 -0.030 0.000 0.803 210 E CB 0.215 29.897 29.700 -0.030 0.000 0.755 210 E HN 0.463 nan 8.360 nan 0.000 0.453 211 G N 1.711 110.495 108.800 -0.028 0.000 2.363 211 G HA2 -0.151 3.809 3.960 0.000 0.000 0.213 211 G HA3 -0.151 3.809 3.960 0.000 0.000 0.213 211 G C -0.755 174.148 174.900 0.005 0.000 1.028 211 G CA -0.074 45.020 45.100 -0.010 0.000 0.822 211 G HN 0.273 nan 8.290 nan 0.000 0.536 212 D N 0.423 120.819 120.400 -0.007 0.000 2.343 212 D HA 0.482 5.122 4.640 0.000 0.000 0.255 212 D C 1.701 178.028 176.300 0.045 0.000 1.187 212 D CA -0.401 53.624 54.000 0.042 0.000 0.875 212 D CB 0.629 41.429 40.800 -0.001 0.000 1.136 212 D HN 0.075 nan 8.370 nan 0.000 0.469 213 I N 3.173 123.783 120.570 0.067 0.000 2.406 213 I HA -0.137 4.033 4.170 0.000 0.000 0.249 213 I C 1.276 177.330 176.117 -0.105 0.000 1.122 213 I CA 0.800 62.047 61.300 -0.087 0.000 1.431 213 I CB -0.433 37.403 38.000 -0.272 0.000 1.087 213 I HN 0.509 nan 8.210 nan 0.000 0.424 214 Y N 0.894 121.227 120.300 0.055 0.000 2.337 214 Y HA -0.107 4.444 4.550 0.000 0.000 0.293 214 Y C 2.815 178.811 175.900 0.160 0.000 1.123 214 Y CA 1.061 59.219 58.100 0.098 0.000 1.201 214 Y CB -0.749 37.788 38.460 0.128 0.000 1.011 214 Y HN 0.175 nan 8.280 nan 0.000 0.545 215 S N 0.225 116.093 115.700 0.281 0.000 2.447 215 S HA -0.160 4.310 4.470 0.000 0.000 0.233 215 S C 1.841 176.559 174.600 0.196 0.000 1.006 215 S CA 0.615 58.973 58.200 0.263 0.000 0.957 215 S CB -0.386 62.856 63.200 0.069 0.000 0.773 215 S HN 0.411 nan 8.310 nan 0.000 0.507 216 R N 1.638 122.195 120.500 0.096 0.000 2.117 216 R HA -0.085 4.255 4.340 0.000 0.000 0.243 216 R C 2.673 178.998 176.300 0.042 0.000 1.143 216 R CA 1.397 57.525 56.100 0.046 0.000 0.968 216 R CB -0.898 29.399 30.300 -0.004 0.000 0.863 216 R HN 0.581 nan 8.270 nan 0.000 0.444 217 A N 0.521 123.354 122.820 0.023 0.000 1.908 217 A HA -0.187 4.134 4.320 0.000 0.000 0.218 217 A C 1.668 179.152 177.584 -0.167 0.000 1.181 217 A CA 1.332 53.305 52.037 -0.107 0.000 0.627 217 A CB -0.616 18.266 19.000 -0.197 0.000 0.818 217 A HN 0.382 nan 8.150 nan 0.000 0.445 218 Y N -0.713 119.624 120.300 0.061 0.000 2.519 218 Y HA 0.260 4.810 4.550 0.000 0.000 0.287 218 Y C 2.604 178.528 175.900 0.040 0.000 1.128 218 Y CA 0.258 58.388 58.100 0.050 0.000 1.282 218 Y CB -0.268 38.229 38.460 0.061 0.000 1.027 218 Y HN 0.310 nan 8.280 nan 0.000 0.551 219 A N 0.350 123.269 122.820 0.165 0.000 2.067 219 A HA 0.267 4.588 4.320 0.000 0.000 0.219 219 A C 2.054 179.681 177.584 0.072 0.000 1.158 219 A CA 1.277 53.376 52.037 0.104 0.000 0.661 219 A CB -1.169 17.875 19.000 0.073 0.000 0.801 219 A HN 0.549 nan 8.150 nan 0.000 0.452 220 G N -0.827 108.007 108.800 0.057 0.000 2.527 220 G HA2 -0.365 3.595 3.960 0.000 0.000 0.268 220 G HA3 -0.365 3.595 3.960 0.000 0.000 0.268 220 G C 0.633 175.564 174.900 0.053 0.000 1.175 220 G CA 0.525 45.651 45.100 0.044 0.000 0.962 220 G HN 0.371 nan 8.290 nan 0.000 0.560 221 E N 0.460 120.698 120.200 0.063 0.000 2.118 221 E HA -0.046 4.305 4.350 0.000 0.000 0.195 221 E C 3.014 179.731 176.600 0.195 0.000 0.992 221 E CA 1.607 58.072 56.400 0.109 0.000 0.804 221 E CB -0.365 29.403 29.700 0.113 0.000 0.741 221 E HN 0.843 nan 8.360 nan 0.000 0.458 222 A N 0.726 123.623 122.820 0.129 0.000 1.997 222 A HA -0.295 4.025 4.320 0.000 0.000 0.221 222 A C 2.197 179.879 177.584 0.163 0.000 1.172 222 A CA 1.859 53.977 52.037 0.136 0.000 0.645 222 A CB -0.797 18.224 19.000 0.036 0.000 0.813 222 A HN 0.268 nan 8.150 nan 0.000 0.454 223 S N -0.636 115.123 115.700 0.097 0.000 2.392 223 S HA -0.303 4.167 4.470 0.000 0.000 0.232 223 S C 2.088 176.706 174.600 0.030 0.000 1.041 223 S CA 1.978 60.208 58.200 0.049 0.000 1.026 223 S CB -0.416 62.796 63.200 0.021 0.000 0.845 223 S HN 0.738 nan 8.310 nan 0.000 0.465 224 Q N -0.625 119.187 119.800 0.019 0.000 2.170 224 Q HA -0.096 4.244 4.340 0.000 0.000 0.203 224 Q C 1.366 177.245 176.000 -0.201 0.000 0.976 224 Q CA 1.385 57.106 55.803 -0.136 0.000 0.858 224 Q CB -0.246 28.320 28.738 -0.287 0.000 0.907 224 Q HN 0.773 nan 8.270 nan 0.000 0.433 225 H N -0.590 118.471 119.070 -0.014 0.000 2.517 225 H HA 0.054 4.610 4.556 0.000 0.000 0.282 225 H C 1.584 176.901 175.328 -0.018 0.000 1.023 225 H CA -0.098 55.941 56.048 -0.014 0.000 1.169 225 H CB 0.497 30.252 29.762 -0.013 0.000 1.454 225 H HN 0.142 nan 8.280 nan 0.000 0.556 226 L N 1.271 122.534 121.223 0.066 0.000 2.093 226 L HA -0.123 4.218 4.340 0.000 0.000 0.208 226 L C 1.900 178.776 176.870 0.011 0.000 1.085 226 L CA 1.609 56.466 54.840 0.028 0.000 0.755 226 L CB -0.285 41.778 42.059 0.006 0.000 0.904 226 L HN 0.053 nan 8.230 nan 0.000 0.435 227 D N -0.675 119.724 120.400 -0.002 0.000 2.144 227 D HA -0.111 4.529 4.640 0.000 0.000 0.200 227 D C 2.111 178.410 176.300 -0.000 0.000 0.978 227 D CA 1.244 55.239 54.000 -0.009 0.000 0.833 227 D CB 0.227 41.014 40.800 -0.022 0.000 0.961 227 D HN 0.453 nan 8.370 nan 0.000 0.470 228 A N 0.819 123.646 122.820 0.010 0.000 1.873 228 A HA -0.007 4.313 4.320 0.000 0.000 0.215 228 A C 2.351 179.946 177.584 0.019 0.000 1.186 228 A CA 2.200 54.248 52.037 0.019 0.000 0.616 228 A CB -0.814 18.211 19.000 0.041 0.000 0.823 228 A HN 0.244 nan 8.150 nan 0.000 0.442 229 A N -0.319 122.517 122.820 0.026 0.000 1.902 229 A HA -0.056 4.264 4.320 0.000 0.000 0.217 229 A C 2.162 179.746 177.584 0.001 0.000 1.181 229 A CA 1.557 53.600 52.037 0.011 0.000 0.623 229 A CB -0.612 18.393 19.000 0.008 0.000 0.818 229 A HN 0.468 nan 8.150 nan 0.000 0.443 230 L N -1.071 120.152 121.223 0.000 0.000 2.156 230 L HA -0.117 4.223 4.340 0.000 0.000 0.208 230 L C 2.973 179.844 176.870 0.001 0.000 1.095 230 L CA 0.807 55.646 54.840 -0.002 0.000 0.770 230 L CB -0.389 41.667 42.059 -0.004 0.000 0.914 230 L HN 0.449 nan 8.230 nan 0.000 0.439 231 A N -0.079 122.742 122.820 0.002 0.000 1.968 231 A HA -0.120 4.200 4.320 0.000 0.000 0.217 231 A C 2.374 179.960 177.584 0.003 0.000 1.169 231 A CA 0.907 52.945 52.037 0.002 0.000 0.638 231 A CB -0.256 18.744 19.000 0.000 0.000 0.812 231 A HN 0.283 nan 8.150 nan 0.000 0.446 232 R N -0.607 119.895 120.500 0.003 0.000 2.057 232 R HA 0.057 4.397 4.340 0.000 0.000 0.229 232 R C 2.013 178.314 176.300 0.001 0.000 1.136 232 R CA 1.196 57.297 56.100 0.002 0.000 0.952 232 R CB -0.603 29.698 30.300 0.001 0.000 0.848 232 R HN 0.449 nan 8.270 nan 0.000 0.430 233 L N 0.709 121.932 121.223 -0.001 0.000 2.103 233 L HA -0.292 4.048 4.340 0.000 0.000 0.215 233 L C 2.819 179.694 176.870 0.009 0.000 1.080 233 L CA 1.511 56.351 54.840 0.001 0.000 0.764 233 L CB -0.403 41.657 42.059 0.002 0.000 0.890 233 L HN 0.240 nan 8.230 nan 0.000 0.435 234 R N 0.163 120.669 120.500 0.011 0.000 2.091 234 R HA -0.183 4.158 4.340 0.000 0.000 0.238 234 R C 2.014 178.323 176.300 0.015 0.000 1.136 234 R CA 1.880 57.989 56.100 0.016 0.000 0.959 234 R CB -0.114 30.193 30.300 0.011 0.000 0.856 234 R HN 0.495 nan 8.270 nan 0.000 0.437 235 N N 0.569 119.274 118.700 0.009 0.000 2.270 235 N HA -0.136 4.604 4.740 0.000 0.000 0.181 235 N C 1.177 176.690 175.510 0.006 0.000 1.016 235 N CA 1.345 54.400 53.050 0.007 0.000 0.870 235 N CB -0.057 38.433 38.487 0.004 0.000 0.979 235 N HN 0.475 nan 8.380 nan 0.000 0.431 236 E N 0.236 120.437 120.200 0.002 0.000 2.299 236 E HA 0.088 4.438 4.350 0.000 0.000 0.193 236 E C 0.604 177.197 176.600 -0.012 0.000 0.998 236 E CA 0.404 56.800 56.400 -0.006 0.000 0.851 236 E CB 0.147 29.839 29.700 -0.012 0.000 0.795 236 E HN 0.430 nan 8.360 nan 0.000 0.492 237 M N -0.097 119.504 119.600 0.002 0.000 2.490 237 M HA 0.240 4.720 4.480 0.000 0.000 0.286 237 M C -2.028 174.315 176.300 0.071 0.000 1.185 237 M CA -1.139 54.169 55.300 0.013 0.000 0.912 237 M CB 2.019 34.583 32.600 -0.060 0.000 1.744 237 M HN -0.247 nan 8.290 nan 0.000 0.494 238 D N 1.258 121.728 120.400 0.116 0.000 2.371 238 D HA 0.118 4.758 4.640 0.000 0.000 0.256 238 D C -0.484 175.911 176.300 0.159 0.000 1.193 238 D CA 0.229 54.297 54.000 0.114 0.000 0.881 238 D CB 0.954 41.811 40.800 0.095 0.000 1.143 238 D HN 0.814 nan 8.370 nan 0.000 0.473 239 D N 2.812 123.269 120.400 0.095 0.000 3.357 239 D HA -0.125 4.515 4.640 0.000 0.000 0.238 239 D C -1.517 174.865 176.300 0.136 0.000 1.126 239 D CA -0.203 53.839 54.000 0.069 0.000 0.984 239 D CB -0.097 40.706 40.800 0.004 0.000 0.925 239 D HN 0.313 nan 8.370 nan 0.000 0.414 240 P HA -0.119 nan 4.420 nan 0.000 0.217 240 P C 1.349 178.718 177.300 0.114 0.000 1.150 240 P CA 1.688 64.877 63.100 0.148 0.000 0.832 240 P CB -0.061 31.681 31.700 0.071 0.000 0.787 241 A N -0.670 122.186 122.820 0.060 0.000 2.076 241 A HA -0.148 4.172 4.320 0.000 0.000 0.220 241 A C 2.102 179.712 177.584 0.044 0.000 1.160 241 A CA 1.347 53.409 52.037 0.042 0.000 0.653 241 A CB -1.304 17.709 19.000 0.021 0.000 0.801 241 A HN 0.201 nan 8.150 nan 0.000 0.455 242 L N -2.145 119.091 121.223 0.021 0.000 2.408 242 L HA 0.158 4.498 4.340 0.000 0.000 0.215 242 L C 2.007 178.858 176.870 -0.031 0.000 1.081 242 L CA 1.250 56.072 54.840 -0.030 0.000 0.840 242 L CB -0.601 41.396 42.059 -0.103 0.000 1.002 242 L HN 0.449 nan 8.230 nan 0.000 0.468 243 H N -0.361 118.747 119.070 0.063 0.000 2.423 243 H HA -0.007 4.549 4.556 0.000 0.000 0.297 243 H C 2.247 177.655 175.328 0.134 0.000 1.075 243 H CA 1.964 58.063 56.048 0.085 0.000 1.342 243 H CB 0.221 30.029 29.762 0.077 0.000 1.395 243 H HN 0.344 nan 8.280 nan 0.000 0.530 244 I N 0.356 121.084 120.570 0.264 0.000 2.163 244 I HA -0.227 3.944 4.170 0.000 0.000 0.240 244 I C 2.812 179.089 176.117 0.267 0.000 1.081 244 I CA 0.990 62.472 61.300 0.304 0.000 1.353 244 I CB -0.328 37.790 38.000 0.196 0.000 1.054 244 I HN 0.133 nan 8.210 nan 0.000 0.407 245 A N 0.277 123.211 122.820 0.191 0.000 1.933 245 A HA -0.241 4.079 4.320 0.000 0.000 0.218 245 A C 2.026 179.723 177.584 0.187 0.000 1.175 245 A CA 1.950 54.100 52.037 0.189 0.000 0.628 245 A CB -0.614 18.453 19.000 0.113 0.000 0.814 245 A HN 0.397 nan 8.150 nan 0.000 0.444 246 D N -0.065 120.418 120.400 0.138 0.000 2.097 246 D HA -0.065 4.575 4.640 0.000 0.000 0.197 246 D C 2.326 178.737 176.300 0.186 0.000 0.984 246 D CA 1.457 55.542 54.000 0.141 0.000 0.826 246 D CB -0.276 40.570 40.800 0.076 0.000 0.973 246 D HN 0.413 nan 8.370 nan 0.000 0.460 247 A N 1.322 124.229 122.820 0.146 0.000 1.940 247 A HA -0.218 4.102 4.320 0.000 0.000 0.219 247 A C 2.188 179.775 177.584 0.005 0.000 1.176 247 A CA 1.313 53.378 52.037 0.047 0.000 0.631 247 A CB -0.512 18.454 19.000 -0.056 0.000 0.814 247 A HN 0.115 nan 8.150 nan 0.000 0.446 248 R N -2.409 118.143 120.500 0.087 0.000 2.081 248 R HA -0.151 4.189 4.340 0.000 0.000 0.235 248 R C 2.125 178.522 176.300 0.162 0.000 1.131 248 R CA 1.760 57.930 56.100 0.117 0.000 0.960 248 R CB -0.445 29.997 30.300 0.237 0.000 0.856 248 R HN 0.726 nan 8.270 nan 0.000 0.436 249 Y N 1.375 121.739 120.300 0.107 0.000 2.163 249 Y HA -0.268 4.282 4.550 0.000 0.000 0.288 249 Y C 2.544 178.475 175.900 0.052 0.000 1.136 249 Y CA 1.802 59.956 58.100 0.089 0.000 1.147 249 Y CB -0.264 38.238 38.460 0.069 0.000 0.987 249 Y HN 0.063 nan 8.280 nan 0.000 0.509 250 Q N -0.470 119.396 119.800 0.110 0.000 2.096 250 Q HA -0.324 4.016 4.340 0.000 0.000 0.208 250 Q C 2.519 178.468 176.000 -0.085 0.000 0.993 250 Q CA 2.286 58.096 55.803 0.012 0.000 0.862 250 Q CB -0.794 27.984 28.738 0.066 0.000 0.915 250 Q HN 0.677 nan 8.270 nan 0.000 0.416 251 C N -0.059 119.201 119.300 -0.065 0.000 2.436 251 C HA -0.118 4.342 4.460 0.000 0.000 0.277 251 C C 2.617 177.552 174.990 -0.092 0.000 1.241 251 C CA 0.818 59.793 59.018 -0.072 0.000 1.721 251 C CB -1.068 26.633 27.740 -0.066 0.000 2.043 251 C HN 0.638 nan 8.230 nan 0.000 0.472 252 I N 1.307 121.810 120.570 -0.112 0.000 2.252 252 I HA -0.103 4.067 4.170 0.000 0.000 0.245 252 I C 2.904 178.916 176.117 -0.174 0.000 1.102 252 I CA 1.409 62.644 61.300 -0.108 0.000 1.385 252 I CB -0.688 37.280 38.000 -0.054 0.000 1.064 252 I HN 0.424 nan 8.210 nan 0.000 0.414 253 A N 1.105 123.724 122.820 -0.335 0.000 1.892 253 A HA -0.270 4.050 4.320 0.000 0.000 0.218 253 A C 2.578 180.068 177.584 -0.156 0.000 1.188 253 A CA 2.262 54.106 52.037 -0.322 0.000 0.631 253 A CB -0.997 17.703 19.000 -0.499 0.000 0.822 253 A HN 0.443 nan 8.150 nan 0.000 0.447 254 A N 0.014 122.758 122.820 -0.126 0.000 1.873 254 A HA -0.146 4.174 4.320 0.000 0.000 0.218 254 A C 1.995 179.545 177.584 -0.057 0.000 1.193 254 A CA 1.911 53.904 52.037 -0.073 0.000 0.629 254 A CB -0.621 18.343 19.000 -0.060 0.000 0.826 254 A HN 0.440 nan 8.150 nan 0.000 0.447 255 I N 0.006 120.541 120.570 -0.058 0.000 2.208 255 I HA -0.253 3.917 4.170 0.000 0.000 0.245 255 I C 2.580 178.676 176.117 -0.034 0.000 1.097 255 I CA 0.964 62.240 61.300 -0.040 0.000 1.363 255 I CB -1.955 36.024 38.000 -0.034 0.000 1.051 255 I HN 0.391 nan 8.210 nan 0.000 0.413 256 C N 0.573 119.846 119.300 -0.045 0.000 2.450 256 C HA -0.087 4.373 4.460 0.000 0.000 0.279 256 C C 2.401 177.375 174.990 -0.026 0.000 1.335 256 C CA 0.181 59.180 59.018 -0.032 0.000 1.749 256 C CB -0.835 26.882 27.740 -0.038 0.000 1.963 256 C HN 0.475 nan 8.230 nan 0.000 0.501 257 D N 0.836 121.216 120.400 -0.034 0.000 2.144 257 D HA -0.094 4.547 4.640 0.000 0.000 0.199 257 D C 2.134 178.424 176.300 -0.016 0.000 0.984 257 D CA 1.115 55.102 54.000 -0.022 0.000 0.834 257 D CB -0.178 40.607 40.800 -0.025 0.000 0.955 257 D HN 0.312 nan 8.370 nan 0.000 0.465 258 V N -0.054 119.849 119.914 -0.018 0.000 2.500 258 V HA -0.086 4.034 4.120 0.000 0.000 0.243 258 V C 2.429 178.517 176.094 -0.010 0.000 1.039 258 V CA 0.695 62.987 62.300 -0.014 0.000 1.053 258 V CB 0.046 31.859 31.823 -0.016 0.000 0.695 258 V HN 0.022 nan 8.190 nan 0.000 0.463 259 V N -1.204 118.704 119.914 -0.011 0.000 2.426 259 V HA 0.016 4.136 4.120 0.000 0.000 0.242 259 V C 1.382 177.474 176.094 -0.003 0.000 1.036 259 V CA 1.150 63.446 62.300 -0.006 0.000 1.044 259 V CB 0.172 31.991 31.823 -0.007 0.000 0.688 259 V HN 0.413 nan 8.190 nan 0.000 0.462 260 S N -0.085 115.612 115.700 -0.004 0.000 2.632 260 S HA 0.175 4.645 4.470 0.000 0.000 0.267 260 S C 0.311 174.912 174.600 0.001 0.000 1.276 260 S CA -0.450 57.750 58.200 0.000 0.000 0.998 260 S CB 0.279 63.480 63.200 0.002 0.000 0.953 260 S HN 0.561 nan 8.310 nan 0.000 0.547 261 N N 0.000 118.702 118.700 0.003 0.000 1.763 261 N HA 0.000 4.740 4.740 0.000 0.000 0.220 261 N CA 0.000 53.052 53.050 0.004 0.000 0.885 261 N CB 0.000 38.490 38.487 0.005 0.000 1.341 261 N HN 0.000 nan 8.380 nan 0.000 0.667