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 3df9_1_A DATA FIRST_RESID -1 DATA SEQUENCE FSMKIGIIGA MEEEVTLLRD KIENRQTISL GGCEIYTGQL NGTEVALLKS DATA SEQUENCE GIGKVAAALG ATLLLEHCKP DVIINTGSAG GLAPTLKVGD IVVSDEARYH DATA SEQUENCE DADVTAFGYE YGQLPGCPAG FKADDKLIAA AEACIAELNL NAVRGLIVSG DATA SEQUENCE DAFINGSVGL AKIRHNFPQA IAVEMEATAI AHVCHNFNVP FVVVRAISDV DATA SEQUENCE ADQQSHLSFD EFLAVAAKQS SLMVESLVQK LAHG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 F HA 0.000 nan 4.527 nan 0.000 0.279 -1 F C 0.000 175.803 175.800 0.004 0.000 0.967 -1 F CA 0.000 58.009 58.000 0.016 0.000 1.383 -1 F CB 0.000 39.026 39.000 0.044 0.000 1.145 0 S N 1.152 116.906 115.700 0.091 0.000 2.846 0 S HA 0.360 4.830 4.470 0.000 0.000 0.249 0 S C 0.153 174.759 174.600 0.011 0.000 1.028 0 S CA -0.406 57.830 58.200 0.060 0.000 1.043 0 S CB 0.021 63.258 63.200 0.061 0.000 0.990 0 S HN 0.250 nan 8.310 nan 0.000 0.564 1 M N 1.057 120.640 119.600 -0.028 0.000 2.409 1 M HA 0.570 5.050 4.480 0.000 0.000 0.329 1 M C -0.655 175.625 176.300 -0.033 0.000 1.180 1 M CA -0.410 54.866 55.300 -0.041 0.000 1.053 1 M CB 1.170 33.725 32.600 -0.075 0.000 1.586 1 M HN -0.099 nan 8.290 nan 0.000 0.461 2 K N 3.988 124.374 120.400 -0.023 0.000 2.502 2 K HA 0.548 4.868 4.320 0.000 0.000 0.254 2 K C -1.951 174.639 176.600 -0.016 0.000 0.947 2 K CA -0.500 55.778 56.287 -0.014 0.000 0.834 2 K CB 1.374 33.871 32.500 -0.005 0.000 1.112 2 K HN 0.934 nan 8.250 nan 0.000 0.427 3 I N 3.480 124.040 120.570 -0.016 0.000 2.315 3 I HA 0.244 4.414 4.170 0.000 0.000 0.291 3 I C 0.712 176.829 176.117 0.001 0.000 1.006 3 I CA -0.691 60.602 61.300 -0.011 0.000 1.265 3 I CB 1.674 39.663 38.000 -0.019 0.000 1.387 3 I HN 0.705 nan 8.210 nan 0.000 0.475 4 G N 7.409 116.211 108.800 0.003 0.000 2.370 4 G HA2 0.643 4.603 3.960 0.000 0.000 0.272 4 G HA3 0.643 4.603 3.960 0.000 0.000 0.272 4 G C -0.574 174.337 174.900 0.018 0.000 1.208 4 G CA -0.291 44.812 45.100 0.005 0.000 0.856 4 G HN 0.526 nan 8.290 nan 0.000 0.500 5 I N 1.798 122.380 120.570 0.021 0.000 2.498 5 I HA 0.421 4.591 4.170 0.000 0.000 0.290 5 I C -0.477 175.659 176.117 0.031 0.000 1.032 5 I CA -0.649 60.671 61.300 0.033 0.000 1.073 5 I CB 2.380 40.406 38.000 0.042 0.000 1.251 5 I HN 0.225 nan 8.210 nan 0.000 0.426 6 I N 4.477 125.068 120.570 0.034 0.000 2.466 6 I HA 0.647 4.817 4.170 0.000 0.000 0.289 6 I C 0.084 176.227 176.117 0.042 0.000 1.026 6 I CA -0.429 60.887 61.300 0.027 0.000 1.078 6 I CB 2.045 40.050 38.000 0.009 0.000 1.249 6 I HN 0.674 nan 8.210 nan 0.000 0.429 7 G N 2.802 111.633 108.800 0.051 0.000 2.519 7 G HA2 0.620 4.580 3.960 0.000 0.000 0.307 7 G HA3 0.620 4.580 3.960 0.000 0.000 0.307 7 G C 0.214 175.150 174.900 0.059 0.000 1.266 7 G CA -0.171 44.966 45.100 0.062 0.000 0.970 7 G HN 0.695 nan 8.290 nan 0.000 0.481 8 A N 1.234 124.094 122.820 0.067 0.000 1.861 8 A HA 0.371 4.691 4.320 0.000 0.000 0.212 8 A C 1.292 178.917 177.584 0.070 0.000 1.199 8 A CA 0.754 52.828 52.037 0.062 0.000 0.613 8 A CB -0.293 18.750 19.000 0.072 0.000 0.846 8 A HN 0.595 nan 8.150 nan 0.000 0.446 9 M N -0.775 118.877 119.600 0.087 0.000 2.409 9 M HA 0.244 4.724 4.480 0.000 0.000 0.329 9 M C 1.007 177.354 176.300 0.079 0.000 1.180 9 M CA -0.230 55.121 55.300 0.086 0.000 1.053 9 M CB 1.417 34.083 32.600 0.110 0.000 1.586 9 M HN 0.533 nan 8.290 nan 0.000 0.461 10 E N 1.602 121.844 120.200 0.070 0.000 2.049 10 E HA -0.279 4.071 4.350 0.000 0.000 0.198 10 E C 1.463 178.086 176.600 0.037 0.000 1.007 10 E CA 2.088 58.523 56.400 0.058 0.000 0.809 10 E CB 0.070 29.797 29.700 0.045 0.000 0.749 10 E HN 0.798 nan 8.360 nan 0.000 0.450 11 E N -0.179 120.040 120.200 0.033 0.000 2.265 11 E HA -0.201 4.149 4.350 0.000 0.000 0.196 11 E C 1.679 178.289 176.600 0.018 0.000 0.996 11 E CA 1.095 57.503 56.400 0.013 0.000 0.832 11 E CB 0.101 29.799 29.700 -0.004 0.000 0.756 11 E HN 0.412 nan 8.360 nan 0.000 0.491 12 E N -0.619 119.606 120.200 0.042 0.000 2.299 12 E HA -0.094 4.256 4.350 0.000 0.000 0.193 12 E C 1.861 178.490 176.600 0.047 0.000 0.998 12 E CA 0.942 57.370 56.400 0.048 0.000 0.851 12 E CB 0.594 30.338 29.700 0.073 0.000 0.795 12 E HN 0.248 nan 8.360 nan 0.000 0.492 13 V N -3.042 116.904 119.914 0.052 0.000 3.661 13 V HA 0.115 4.235 4.120 0.000 0.000 0.271 13 V C 1.968 178.065 176.094 0.005 0.000 1.315 13 V CA 0.718 63.054 62.300 0.059 0.000 1.072 13 V CB 0.443 32.346 31.823 0.135 0.000 0.830 13 V HN 0.045 nan 8.190 nan 0.000 0.443 14 T N 0.858 115.403 114.554 -0.015 0.000 2.777 14 T HA -0.069 4.281 4.350 0.000 0.000 0.266 14 T C 1.773 176.437 174.700 -0.060 0.000 1.040 14 T CA 2.113 64.177 62.100 -0.059 0.000 1.141 14 T CB -0.305 68.537 68.868 -0.044 0.000 0.868 14 T HN 0.346 nan 8.240 nan 0.000 0.444 15 L N 0.856 122.060 121.223 -0.032 0.000 2.046 15 L HA 0.088 4.428 4.340 0.000 0.000 0.208 15 L C 2.427 179.281 176.870 -0.027 0.000 1.077 15 L CA 1.490 56.314 54.840 -0.027 0.000 0.747 15 L CB -0.983 41.068 42.059 -0.013 0.000 0.896 15 L HN 0.330 nan 8.230 nan 0.000 0.432 16 L N -1.327 119.886 121.223 -0.017 0.000 2.056 16 L HA -0.190 4.150 4.340 0.000 0.000 0.207 16 L C 2.743 179.595 176.870 -0.030 0.000 1.078 16 L CA 1.066 55.901 54.840 -0.007 0.000 0.749 16 L CB -0.443 41.628 42.059 0.019 0.000 0.901 16 L HN 0.234 nan 8.230 nan 0.000 0.433 17 R N 0.121 120.573 120.500 -0.080 0.000 2.096 17 R HA -0.184 4.156 4.340 0.000 0.000 0.235 17 R C 1.681 177.891 176.300 -0.150 0.000 1.127 17 R CA 1.700 57.689 56.100 -0.186 0.000 0.968 17 R CB -0.135 29.904 30.300 -0.436 0.000 0.861 17 R HN 0.331 nan 8.270 nan 0.000 0.440 18 D N 0.331 120.666 120.400 -0.109 0.000 2.219 18 D HA -0.104 4.536 4.640 0.000 0.000 0.205 18 D C 1.273 177.544 176.300 -0.048 0.000 0.970 18 D CA 1.176 55.129 54.000 -0.077 0.000 0.851 18 D CB 0.091 40.855 40.800 -0.060 0.000 0.943 18 D HN 0.241 nan 8.370 nan 0.000 0.488 19 K N -0.029 120.350 120.400 -0.035 0.000 2.459 19 K HA 0.148 4.468 4.320 0.000 0.000 0.193 19 K C 0.513 177.108 176.600 -0.008 0.000 1.030 19 K CA -0.058 56.220 56.287 -0.016 0.000 1.026 19 K CB 0.549 33.044 32.500 -0.008 0.000 0.809 19 K HN 0.128 nan 8.250 nan 0.000 0.504 20 I N 3.208 123.770 120.570 -0.013 0.000 2.505 20 I HA -0.056 4.114 4.170 0.000 0.000 0.287 20 I C -0.038 176.083 176.117 0.007 0.000 1.104 20 I CA 0.106 61.409 61.300 0.005 0.000 1.387 20 I CB 0.323 38.332 38.000 0.015 0.000 1.404 20 I HN 0.108 nan 8.210 nan 0.000 0.528 21 E N 6.542 126.752 120.200 0.016 0.000 2.366 21 E HA 0.123 4.473 4.350 0.000 0.000 0.266 21 E C 0.112 176.726 176.600 0.023 0.000 1.051 21 E CA -0.409 56.002 56.400 0.018 0.000 0.884 21 E CB 0.225 29.939 29.700 0.023 0.000 1.006 21 E HN 0.458 nan 8.360 nan 0.000 0.417 22 N N 1.720 120.432 118.700 0.021 0.000 2.727 22 N HA -0.236 4.504 4.740 0.000 0.000 0.249 22 N C -0.607 174.921 175.510 0.030 0.000 1.048 22 N CA 0.726 53.790 53.050 0.024 0.000 0.714 22 N CB -0.945 37.559 38.487 0.027 0.000 0.959 22 N HN 0.525 nan 8.380 nan 0.000 0.544 23 R N 0.957 121.474 120.500 0.028 0.000 2.537 23 R HA 0.097 4.437 4.340 0.000 0.000 0.280 23 R C 0.095 176.426 176.300 0.053 0.000 1.058 23 R CA 0.598 56.723 56.100 0.043 0.000 1.057 23 R CB 0.570 30.884 30.300 0.023 0.000 0.973 23 R HN 0.231 nan 8.270 nan 0.000 0.438 24 Q N 1.208 121.053 119.800 0.076 0.000 2.484 24 Q HA 0.370 4.710 4.340 0.000 0.000 0.285 24 Q C -1.222 174.850 176.000 0.119 0.000 1.097 24 Q CA -0.965 54.883 55.803 0.075 0.000 0.802 24 Q CB 2.895 31.661 28.738 0.047 0.000 1.444 24 Q HN 0.531 nan 8.270 nan 0.000 0.429 25 T N 1.291 115.904 114.554 0.098 0.000 2.812 25 T HA 0.539 4.889 4.350 0.000 0.000 0.282 25 T C -0.501 174.196 174.700 -0.005 0.000 0.990 25 T CA -0.467 61.689 62.100 0.093 0.000 0.960 25 T CB 0.468 69.437 68.868 0.168 0.000 0.948 25 T HN 0.313 nan 8.240 nan 0.000 0.438 26 I N 2.622 123.144 120.570 -0.081 0.000 2.321 26 I HA 0.324 4.494 4.170 0.000 0.000 0.291 26 I C 0.285 176.315 176.117 -0.144 0.000 0.998 26 I CA -0.427 60.809 61.300 -0.106 0.000 1.227 26 I CB 1.276 39.199 38.000 -0.128 0.000 1.368 26 I HN 0.479 nan 8.210 nan 0.000 0.466 27 S N 7.335 122.970 115.700 -0.108 0.000 2.438 27 S HA 0.699 5.169 4.470 0.000 0.000 0.316 27 S C -0.687 173.842 174.600 -0.118 0.000 1.084 27 S CA -0.432 57.706 58.200 -0.103 0.000 1.107 27 S CB 0.932 64.098 63.200 -0.057 0.000 0.981 27 S HN 0.323 nan 8.310 nan 0.000 0.466 28 L N 2.019 123.158 121.223 -0.140 0.000 2.549 28 L HA 0.617 4.957 4.340 0.000 0.000 0.259 28 L C 0.525 177.322 176.870 -0.123 0.000 0.934 28 L CA 0.470 55.219 54.840 -0.152 0.000 0.865 28 L CB 1.172 43.071 42.059 -0.268 0.000 1.352 28 L HN 0.794 nan 8.230 nan 0.000 0.410 29 G N 2.765 111.513 108.800 -0.086 0.000 2.321 29 G HA2 0.054 4.015 3.960 0.000 0.000 0.287 29 G HA3 0.054 4.015 3.960 0.000 0.000 0.287 29 G C 1.093 175.959 174.900 -0.056 0.000 1.018 29 G CA 1.219 46.281 45.100 -0.063 0.000 0.855 29 G HN 2.202 nan 8.290 nan 0.000 0.507 30 G N -2.710 106.057 108.800 -0.054 0.000 2.184 30 G HA2 -0.043 3.917 3.960 0.000 0.000 0.264 30 G HA3 -0.043 3.917 3.960 0.000 0.000 0.264 30 G C 1.176 176.045 174.900 -0.050 0.000 0.975 30 G CA 1.483 46.558 45.100 -0.043 0.000 0.642 30 G HN 2.446 nan 8.290 nan 0.000 0.536 31 C N -1.289 117.966 119.300 -0.076 0.000 2.771 31 C HA 0.944 5.405 4.460 0.000 0.000 0.333 31 C C -0.182 174.724 174.990 -0.139 0.000 1.267 31 C CA -1.307 57.655 59.018 -0.092 0.000 1.721 31 C CB 2.039 29.722 27.740 -0.095 0.000 2.222 31 C HN 0.447 nan 8.230 nan 0.000 0.485 32 E N 0.449 120.532 120.200 -0.195 0.000 2.238 32 E HA 0.680 5.030 4.350 0.000 0.000 0.267 32 E C -1.301 174.962 176.600 -0.562 0.000 0.887 32 E CA -0.409 55.787 56.400 -0.340 0.000 0.769 32 E CB 2.256 31.768 29.700 -0.314 0.000 1.187 32 E HN 0.641 nan 8.360 nan 0.000 0.416 33 I N 2.796 123.027 120.570 -0.565 0.000 2.436 33 I HA 0.270 4.440 4.170 0.000 0.000 0.289 33 I C -1.264 174.538 176.117 -0.525 0.000 1.010 33 I CA -0.901 60.085 61.300 -0.524 0.000 1.098 33 I CB 0.951 38.799 38.000 -0.254 0.000 1.266 33 I HN 0.419 nan 8.210 nan 0.000 0.434 34 Y N 3.851 124.143 120.300 -0.014 0.000 2.353 34 Y HA 0.452 5.002 4.550 0.000 0.000 0.340 34 Y C 0.815 176.712 175.900 -0.005 0.000 0.972 34 Y CA -1.126 56.969 58.100 -0.009 0.000 1.157 34 Y CB 1.145 39.602 38.460 -0.005 0.000 1.157 34 Y HN 0.487 nan 8.280 nan 0.000 0.495 35 T N -0.096 114.527 114.554 0.115 0.000 2.943 35 T HA 0.949 5.299 4.350 0.000 0.000 0.284 35 T C 0.388 175.131 174.700 0.072 0.000 1.015 35 T CA -0.139 62.002 62.100 0.068 0.000 1.042 35 T CB 1.921 70.812 68.868 0.038 0.000 1.055 35 T HN 1.129 nan 8.240 nan 0.000 0.500 36 G N 0.846 109.679 108.800 0.054 0.000 2.320 36 G HA2 0.397 4.358 3.960 0.000 0.000 0.274 36 G HA3 0.397 4.358 3.960 0.000 0.000 0.274 36 G C -2.158 172.767 174.900 0.043 0.000 1.324 36 G CA -0.950 44.178 45.100 0.047 0.000 0.957 36 G HN 0.866 nan 8.290 nan 0.000 0.481 37 Q N -1.126 118.698 119.800 0.040 0.000 2.377 37 Q HA 0.792 5.132 4.340 0.000 0.000 0.271 37 Q C -0.971 175.051 176.000 0.035 0.000 1.077 37 Q CA -0.647 55.180 55.803 0.040 0.000 0.820 37 Q CB 2.625 31.392 28.738 0.048 0.000 1.347 37 Q HN 0.617 nan 8.270 nan 0.000 0.444 38 L N 2.890 124.133 121.223 0.034 0.000 2.316 38 L HA 0.468 4.808 4.340 0.000 0.000 0.280 38 L C -0.811 176.081 176.870 0.036 0.000 1.006 38 L CA 0.088 54.946 54.840 0.029 0.000 0.836 38 L CB 0.663 42.736 42.059 0.024 0.000 1.221 38 L HN 0.645 nan 8.230 nan 0.000 0.418 39 N N 4.374 123.095 118.700 0.035 0.000 2.716 39 N HA -0.249 4.491 4.740 0.000 0.000 0.250 39 N C 1.018 176.569 175.510 0.068 0.000 1.033 39 N CA 1.192 54.267 53.050 0.042 0.000 0.727 39 N CB -1.011 37.499 38.487 0.039 0.000 0.950 39 N HN 1.145 nan 8.380 nan 0.000 0.541 40 G N -2.431 106.411 108.800 0.072 0.000 2.241 40 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 40 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 40 G C 0.179 175.144 174.900 0.107 0.000 0.998 40 G CA 0.515 45.678 45.100 0.105 0.000 0.621 40 G HN 0.477 nan 8.290 nan 0.000 0.519 41 T N 1.420 116.014 114.554 0.067 0.000 2.771 41 T HA 0.507 4.857 4.350 0.000 0.000 0.291 41 T C 0.088 174.797 174.700 0.015 0.000 0.954 41 T CA -0.132 61.974 62.100 0.010 0.000 1.045 41 T CB 1.856 70.698 68.868 -0.044 0.000 0.917 41 T HN 0.397 nan 8.240 nan 0.000 0.484 42 E N 3.091 123.299 120.200 0.013 0.000 2.493 42 E HA 0.234 4.584 4.350 0.000 0.000 0.255 42 E C -0.217 176.389 176.600 0.010 0.000 0.999 42 E CA -0.155 56.257 56.400 0.019 0.000 0.934 42 E CB 0.084 29.797 29.700 0.022 0.000 0.940 42 E HN 0.486 nan 8.360 nan 0.000 0.473 43 V N 1.207 121.134 119.914 0.021 0.000 3.001 43 V HA 0.962 5.082 4.120 0.000 0.000 0.314 43 V C -0.656 175.456 176.094 0.029 0.000 1.099 43 V CA -0.678 61.636 62.300 0.022 0.000 0.989 43 V CB 1.958 33.799 31.823 0.030 0.000 1.040 43 V HN 0.712 nan 8.190 nan 0.000 0.434 44 A N 3.519 126.353 122.820 0.023 0.000 2.375 44 A HA 0.777 5.097 4.320 0.000 0.000 0.291 44 A C -1.186 176.410 177.584 0.019 0.000 1.160 44 A CA -0.412 51.635 52.037 0.016 0.000 0.747 44 A CB 1.137 20.134 19.000 -0.006 0.000 1.170 44 A HN 1.550 nan 8.150 nan 0.000 0.458 45 L N 3.678 124.931 121.223 0.050 0.000 2.276 45 L HA 0.704 5.044 4.340 0.000 0.000 0.286 45 L C -0.959 175.905 176.870 -0.010 0.000 1.024 45 L CA -0.653 54.238 54.840 0.085 0.000 0.826 45 L CB 1.185 43.372 42.059 0.212 0.000 1.211 45 L HN 0.633 nan 8.230 nan 0.000 0.422 46 L N 5.176 126.379 121.223 -0.035 0.000 2.276 46 L HA 0.450 4.790 4.340 0.000 0.000 0.286 46 L C -0.222 176.626 176.870 -0.037 0.000 1.061 46 L CA 0.006 54.785 54.840 -0.102 0.000 0.807 46 L CB 0.793 42.806 42.059 -0.077 0.000 1.177 46 L HN 0.727 nan 8.230 nan 0.000 0.429 47 K N 2.829 123.184 120.400 -0.075 0.000 2.266 47 K HA 0.244 4.564 4.320 0.000 0.000 0.274 47 K C 0.687 177.274 176.600 -0.023 0.000 1.090 47 K CA 0.311 56.607 56.287 0.015 0.000 0.925 47 K CB 0.786 33.346 32.500 0.100 0.000 1.225 47 K HN 0.870 nan 8.250 nan 0.000 0.458 48 S N 2.654 118.350 115.700 -0.007 0.000 2.458 48 S HA 0.203 4.673 4.470 0.000 0.000 0.223 48 S C 0.964 175.558 174.600 -0.009 0.000 1.019 48 S CA 0.264 58.452 58.200 -0.021 0.000 0.937 48 S CB -0.302 62.889 63.200 -0.017 0.000 0.788 48 S HN 0.944 nan 8.310 nan 0.000 0.511 49 G N 1.185 109.992 108.800 0.011 0.000 2.710 49 G HA2 -0.031 3.929 3.960 0.000 0.000 0.668 49 G HA3 -0.031 3.929 3.960 0.000 0.000 0.668 49 G C -0.820 174.093 174.900 0.022 0.000 1.320 49 G CA -0.421 44.688 45.100 0.017 0.000 0.860 49 G HN 0.373 nan 8.290 nan 0.000 0.538 50 I N 1.854 122.439 120.570 0.024 0.000 2.392 50 I HA 0.701 4.871 4.170 0.000 0.000 0.295 50 I C 1.194 177.325 176.117 0.022 0.000 0.985 50 I CA 1.107 62.426 61.300 0.033 0.000 1.221 50 I CB 0.066 38.087 38.000 0.034 0.000 1.366 50 I HN 2.417 nan 8.210 nan 0.000 0.467 51 G N 5.818 114.636 108.800 0.030 0.000 2.661 51 G HA2 -0.173 3.787 3.960 0.000 0.000 0.685 51 G HA3 -0.173 3.787 3.960 0.000 0.000 0.685 51 G C 0.294 175.200 174.900 0.009 0.000 1.298 51 G CA -0.389 44.723 45.100 0.021 0.000 0.855 51 G HN 0.599 nan 8.290 nan 0.000 0.560 52 K N -0.646 119.754 120.400 -0.000 0.000 2.057 52 K HA 0.104 4.424 4.320 0.000 0.000 0.206 52 K C 2.657 179.238 176.600 -0.031 0.000 1.050 52 K CA 1.618 57.904 56.287 -0.002 0.000 0.935 52 K CB -0.223 32.265 32.500 -0.020 0.000 0.715 52 K HN 0.337 nan 8.250 nan 0.000 0.439 53 V N 1.263 121.151 119.914 -0.043 0.000 2.358 53 V HA -0.226 3.894 4.120 0.000 0.000 0.246 53 V C 2.290 178.359 176.094 -0.041 0.000 1.047 53 V CA 1.957 64.227 62.300 -0.051 0.000 1.035 53 V CB -0.669 31.125 31.823 -0.050 0.000 0.658 53 V HN 0.350 nan 8.190 nan 0.000 0.452 54 A N 0.346 123.149 122.820 -0.028 0.000 1.865 54 A HA -0.210 4.110 4.320 0.000 0.000 0.217 54 A C 2.466 180.033 177.584 -0.030 0.000 1.191 54 A CA 2.482 54.504 52.037 -0.025 0.000 0.623 54 A CB -1.014 17.978 19.000 -0.013 0.000 0.826 54 A HN 0.585 nan 8.150 nan 0.000 0.444 55 A N -0.295 122.510 122.820 -0.025 0.000 1.883 55 A HA 0.077 4.397 4.320 0.000 0.000 0.217 55 A C 2.543 180.097 177.584 -0.051 0.000 1.186 55 A CA 2.562 54.580 52.037 -0.032 0.000 0.624 55 A CB -1.133 17.854 19.000 -0.023 0.000 0.822 55 A HN 1.157 nan 8.150 nan 0.000 0.444 56 A N -0.378 122.406 122.820 -0.059 0.000 1.877 56 A HA -0.050 4.270 4.320 0.000 0.000 0.216 56 A C 2.248 179.798 177.584 -0.057 0.000 1.186 56 A CA 1.507 53.498 52.037 -0.077 0.000 0.620 56 A CB -0.735 18.201 19.000 -0.107 0.000 0.822 56 A HN 0.698 nan 8.150 nan 0.000 0.443 57 L N -0.430 120.763 121.223 -0.050 0.000 1.990 57 L HA -0.152 4.188 4.340 0.000 0.000 0.213 57 L C 2.474 179.316 176.870 -0.048 0.000 1.072 57 L CA 2.038 56.853 54.840 -0.041 0.000 0.755 57 L CB -0.770 41.266 42.059 -0.039 0.000 0.889 57 L HN 0.404 nan 8.230 nan 0.000 0.432 58 G N -1.003 107.765 108.800 -0.054 0.000 2.446 58 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 58 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 58 G C 1.613 176.470 174.900 -0.072 0.000 1.168 58 G CA 0.814 45.875 45.100 -0.065 0.000 0.771 58 G HN 0.618 nan 8.290 nan 0.000 0.551 59 A N 0.229 123.007 122.820 -0.069 0.000 1.902 59 A HA 0.001 4.321 4.320 0.000 0.000 0.217 59 A C 2.543 180.059 177.584 -0.114 0.000 1.181 59 A CA 2.442 54.430 52.037 -0.082 0.000 0.623 59 A CB -0.955 17.999 19.000 -0.077 0.000 0.818 59 A HN 0.302 nan 8.150 nan 0.000 0.443 60 T N 0.682 115.183 114.554 -0.088 0.000 2.684 60 T HA -0.122 4.228 4.350 0.000 0.000 0.267 60 T C 1.835 176.469 174.700 -0.111 0.000 1.036 60 T CA 1.527 63.563 62.100 -0.107 0.000 1.148 60 T CB -0.436 68.437 68.868 0.009 0.000 0.863 60 T HN 0.362 nan 8.240 nan 0.000 0.436 61 L N 0.235 121.431 121.223 -0.045 0.000 2.012 61 L HA -0.089 4.252 4.340 0.000 0.000 0.210 61 L C 2.516 179.400 176.870 0.023 0.000 1.073 61 L CA 0.944 55.798 54.840 0.024 0.000 0.748 61 L CB -0.636 41.384 42.059 -0.065 0.000 0.891 61 L HN 0.215 nan 8.230 nan 0.000 0.431 62 L N -0.094 121.092 121.223 -0.063 0.000 2.012 62 L HA -0.239 4.101 4.340 0.000 0.000 0.210 62 L C 2.357 179.173 176.870 -0.091 0.000 1.073 62 L CA 1.793 56.592 54.840 -0.068 0.000 0.748 62 L CB -0.419 41.592 42.059 -0.080 0.000 0.891 62 L HN 0.108 nan 8.230 nan 0.000 0.431 63 L N -0.988 120.124 121.223 -0.185 0.000 2.046 63 L HA -0.157 4.183 4.340 0.000 0.000 0.208 63 L C 2.656 179.359 176.870 -0.278 0.000 1.077 63 L CA 1.152 55.816 54.840 -0.294 0.000 0.747 63 L CB -0.782 40.925 42.059 -0.587 0.000 0.896 63 L HN 0.310 nan 8.230 nan 0.000 0.432 64 E N -0.333 119.712 120.200 -0.258 0.000 2.072 64 E HA -0.197 4.154 4.350 0.000 0.000 0.191 64 E C 2.066 178.532 176.600 -0.224 0.000 0.985 64 E CA 1.460 57.728 56.400 -0.220 0.000 0.801 64 E CB -0.139 29.461 29.700 -0.167 0.000 0.750 64 E HN 0.606 nan 8.360 nan 0.000 0.452 65 H N -1.826 117.179 119.070 -0.108 0.000 2.497 65 H HA 0.115 4.671 4.556 0.000 0.000 0.282 65 H C 1.594 176.882 175.328 -0.067 0.000 1.003 65 H CA 0.870 56.872 56.048 -0.076 0.000 1.307 65 H CB 0.385 30.104 29.762 -0.072 0.000 1.437 65 H HN 0.098 nan 8.280 nan 0.000 0.544 66 C N -0.650 118.663 119.300 0.020 0.000 3.545 66 C HA 0.195 4.655 4.460 0.000 0.000 0.368 66 C C 0.500 175.473 174.990 -0.028 0.000 1.400 66 C CA -0.546 58.471 59.018 -0.002 0.000 1.848 66 C CB 0.071 27.807 27.740 -0.006 0.000 2.576 66 C HN 0.439 nan 8.230 nan 0.000 0.683 67 K N 0.744 121.110 120.400 -0.057 0.000 3.490 67 K HA -0.171 4.149 4.320 0.000 0.000 0.273 67 K C -2.442 174.136 176.600 -0.038 0.000 0.916 67 K CA 0.171 56.422 56.287 -0.060 0.000 0.718 67 K CB -1.111 31.362 32.500 -0.046 0.000 1.477 67 K HN 0.488 nan 8.250 nan 0.000 0.452 68 P HA -0.033 nan 4.420 nan 0.000 0.269 68 P C 0.089 177.382 177.300 -0.012 0.000 1.215 68 P CA 0.022 63.109 63.100 -0.021 0.000 0.780 68 P CB 0.648 32.336 31.700 -0.019 0.000 0.898 69 D N -0.209 120.187 120.400 -0.007 0.000 2.183 69 D HA -0.011 4.630 4.640 0.000 0.000 0.203 69 D C 0.885 177.191 176.300 0.010 0.000 0.969 69 D CA 1.381 55.380 54.000 -0.001 0.000 0.842 69 D CB 0.352 41.147 40.800 -0.008 0.000 0.957 69 D HN 0.308 nan 8.370 nan 0.000 0.484 70 V N -2.068 117.853 119.914 0.011 0.000 3.159 70 V HA 0.524 4.644 4.120 0.000 0.000 0.308 70 V C -1.174 174.942 176.094 0.037 0.000 1.190 70 V CA -1.083 61.233 62.300 0.027 0.000 1.037 70 V CB 3.039 34.869 31.823 0.011 0.000 1.060 70 V HN -0.216 nan 8.190 nan 0.000 0.437 71 I N 2.685 123.299 120.570 0.074 0.000 2.465 71 I HA 0.563 4.733 4.170 0.000 0.000 0.291 71 I C -0.618 175.560 176.117 0.102 0.000 1.014 71 I CA -0.626 60.722 61.300 0.081 0.000 1.093 71 I CB 1.721 39.778 38.000 0.095 0.000 1.267 71 I HN 0.640 nan 8.210 nan 0.000 0.431 72 I N 5.722 126.335 120.570 0.071 0.000 2.389 72 I HA 0.298 4.468 4.170 0.000 0.000 0.288 72 I C 0.304 176.467 176.117 0.076 0.000 0.999 72 I CA -0.397 60.947 61.300 0.073 0.000 1.129 72 I CB 1.499 39.523 38.000 0.042 0.000 1.288 72 I HN 0.521 nan 8.210 nan 0.000 0.444 73 N N 4.602 123.362 118.700 0.100 0.000 2.422 73 N HA 0.253 4.993 4.740 0.000 0.000 0.266 73 N C -0.749 174.804 175.510 0.072 0.000 1.007 73 N CA -0.012 53.087 53.050 0.081 0.000 0.941 73 N CB 1.233 39.773 38.487 0.088 0.000 1.115 73 N HN 0.574 nan 8.380 nan 0.000 0.492 74 T N 1.827 116.417 114.554 0.061 0.000 2.949 74 T HA 0.803 5.153 4.350 0.000 0.000 0.287 74 T C 0.141 174.880 174.700 0.065 0.000 1.034 74 T CA 0.458 62.592 62.100 0.058 0.000 1.018 74 T CB 1.269 70.167 68.868 0.050 0.000 1.135 74 T HN 0.828 nan 8.240 nan 0.000 0.532 75 G N 1.433 110.272 108.800 0.064 0.000 2.298 75 G HA2 0.244 4.204 3.960 0.000 0.000 0.309 75 G HA3 0.244 4.204 3.960 0.000 0.000 0.309 75 G C -0.339 174.614 174.900 0.088 0.000 1.279 75 G CA -0.033 45.114 45.100 0.079 0.000 1.042 75 G HN 1.456 nan 8.290 nan 0.000 0.480 76 S N -0.535 115.242 115.700 0.128 0.000 2.693 76 S HA 0.986 5.456 4.470 0.000 0.000 0.276 76 S C 0.247 174.949 174.600 0.170 0.000 1.192 76 S CA 0.787 59.079 58.200 0.154 0.000 0.994 76 S CB 1.738 65.071 63.200 0.221 0.000 1.012 76 S HN 2.558 nan 8.310 nan 0.000 0.550 77 A N -0.071 122.846 122.820 0.162 0.000 2.612 77 A HA 0.764 5.084 4.320 0.000 0.000 0.293 77 A C -0.175 177.478 177.584 0.115 0.000 1.075 77 A CA -0.531 51.583 52.037 0.127 0.000 0.680 77 A CB 0.746 19.792 19.000 0.078 0.000 1.279 77 A HN 1.452 nan 8.150 nan 0.000 0.411 78 G N 0.136 108.967 108.800 0.052 0.000 2.339 78 G HA2 0.544 4.504 3.960 0.000 0.000 0.287 78 G HA3 0.544 4.504 3.960 0.000 0.000 0.287 78 G C 0.359 175.260 174.900 0.001 0.000 1.163 78 G CA 0.302 45.407 45.100 0.007 0.000 0.872 78 G HN 1.294 nan 8.290 nan 0.000 0.464 79 G N 0.759 109.565 108.800 0.009 0.000 2.403 79 G HA2 0.436 4.396 3.960 0.000 0.000 0.259 79 G HA3 0.436 4.396 3.960 0.000 0.000 0.259 79 G C 0.602 175.499 174.900 -0.006 0.000 1.244 79 G CA -0.495 44.607 45.100 0.003 0.000 0.849 79 G HN 0.560 nan 8.290 nan 0.000 0.532 80 L N 1.566 122.787 121.223 -0.003 0.000 2.766 80 L HA 0.306 4.646 4.340 0.000 0.000 0.241 80 L C 1.783 178.656 176.870 0.005 0.000 1.080 80 L CA -0.021 54.818 54.840 -0.002 0.000 0.909 80 L CB 0.029 42.087 42.059 -0.001 0.000 1.277 80 L HN 0.567 nan 8.230 nan 0.000 0.510 81 A N 1.495 124.319 122.820 0.006 0.000 2.477 81 A HA 0.269 4.589 4.320 0.000 0.000 0.246 81 A C -1.372 176.213 177.584 0.002 0.000 1.078 81 A CA -0.937 51.104 52.037 0.006 0.000 0.770 81 A CB -0.174 18.829 19.000 0.006 0.000 1.011 81 A HN 0.006 nan 8.150 nan 0.000 0.494 82 P HA -0.182 nan 4.420 nan 0.000 0.215 82 P C 1.274 178.572 177.300 -0.004 0.000 1.157 82 P CA 2.266 65.366 63.100 0.000 0.000 0.874 82 P CB -0.378 31.323 31.700 0.002 0.000 0.790 83 T N -3.401 111.150 114.554 -0.005 0.000 3.160 83 T HA 0.117 4.467 4.350 0.000 0.000 0.257 83 T C 0.871 175.562 174.700 -0.014 0.000 1.147 83 T CA -0.025 62.070 62.100 -0.009 0.000 1.064 83 T CB -0.800 68.064 68.868 -0.007 0.000 0.949 83 T HN -0.039 nan 8.240 nan 0.000 0.526 84 L N 1.564 122.778 121.223 -0.014 0.000 2.305 84 L HA 0.442 4.782 4.340 0.000 0.000 0.281 84 L C 0.333 177.183 176.870 -0.034 0.000 1.085 84 L CA -0.454 54.373 54.840 -0.021 0.000 0.813 84 L CB 0.998 43.049 42.059 -0.014 0.000 1.157 84 L HN 0.092 nan 8.230 nan 0.000 0.436 85 K N 1.938 122.307 120.400 -0.051 0.000 2.295 85 K HA 0.461 4.781 4.320 0.000 0.000 0.239 85 K C -0.929 175.601 176.600 -0.116 0.000 0.991 85 K CA -1.036 55.200 56.287 -0.084 0.000 0.845 85 K CB 2.393 34.839 32.500 -0.091 0.000 1.197 85 K HN 0.151 nan 8.250 nan 0.000 0.441 86 V N 1.944 121.740 119.914 -0.197 0.000 2.584 86 V HA -0.017 4.104 4.120 0.000 0.000 0.303 86 V C 1.337 177.296 176.094 -0.226 0.000 1.035 86 V CA 2.263 64.398 62.300 -0.274 0.000 1.172 86 V CB 0.135 31.572 31.823 -0.643 0.000 0.896 86 V HN 1.162 nan 8.190 nan 0.000 0.486 87 G N 3.995 112.717 108.800 -0.130 0.000 2.279 87 G HA2 -0.188 3.772 3.960 0.000 0.000 0.223 87 G HA3 -0.188 3.772 3.960 0.000 0.000 0.223 87 G C 0.032 174.904 174.900 -0.047 0.000 1.015 87 G CA 0.040 45.093 45.100 -0.079 0.000 0.621 87 G HN 0.663 nan 8.290 nan 0.000 0.506 88 D N 1.237 121.607 120.400 -0.050 0.000 2.378 88 D HA 0.418 5.058 4.640 0.000 0.000 0.238 88 D C 1.036 177.328 176.300 -0.014 0.000 1.180 88 D CA 0.072 54.054 54.000 -0.031 0.000 0.895 88 D CB 0.570 41.351 40.800 -0.032 0.000 1.192 88 D HN 0.189 nan 8.370 nan 0.000 0.438 89 I N 1.203 121.768 120.570 -0.008 0.000 2.396 89 I HA 0.169 4.339 4.170 0.000 0.000 0.292 89 I C 0.299 176.419 176.117 0.005 0.000 0.999 89 I CA -0.822 60.479 61.300 0.001 0.000 1.310 89 I CB 0.874 38.875 38.000 0.001 0.000 1.404 89 I HN 0.056 nan 8.210 nan 0.000 0.496 90 V N 4.823 124.745 119.914 0.014 0.000 2.513 90 V HA 0.741 4.861 4.120 0.000 0.000 0.299 90 V C -0.346 175.760 176.094 0.020 0.000 1.035 90 V CA -0.669 61.641 62.300 0.016 0.000 0.889 90 V CB 1.763 33.599 31.823 0.022 0.000 0.988 90 V HN 0.381 nan 8.190 nan 0.000 0.440 91 V N 4.222 124.145 119.914 0.014 0.000 2.495 91 V HA 0.548 4.668 4.120 0.000 0.000 0.298 91 V C 0.518 176.619 176.094 0.013 0.000 1.031 91 V CA -0.133 62.173 62.300 0.010 0.000 0.871 91 V CB 2.049 33.869 31.823 -0.005 0.000 0.988 91 V HN 1.190 nan 8.190 nan 0.000 0.432 92 S N 1.522 117.236 115.700 0.023 0.000 2.505 92 S HA 0.171 4.641 4.470 0.000 0.000 0.276 92 S C 0.514 175.104 174.600 -0.016 0.000 1.274 92 S CA -0.192 58.029 58.200 0.035 0.000 1.053 92 S CB 0.935 64.204 63.200 0.115 0.000 0.919 92 S HN 0.883 nan 8.310 nan 0.000 0.490 93 D N 0.981 121.380 120.400 -0.002 0.000 2.346 93 D HA 0.105 4.745 4.640 0.000 0.000 0.206 93 D C 0.489 176.792 176.300 0.004 0.000 1.001 93 D CA 0.421 54.407 54.000 -0.024 0.000 0.871 93 D CB -0.110 40.683 40.800 -0.012 0.000 0.943 93 D HN 0.902 nan 8.370 nan 0.000 0.518 94 E N -1.533 118.708 120.200 0.068 0.000 2.422 94 E HA 0.633 4.983 4.350 0.000 0.000 0.280 94 E C -1.884 174.814 176.600 0.163 0.000 1.091 94 E CA -1.457 55.033 56.400 0.150 0.000 0.849 94 E CB 1.026 30.782 29.700 0.093 0.000 1.353 94 E HN 0.026 nan 8.360 nan 0.000 0.449 95 A N 1.339 124.273 122.820 0.190 0.000 2.427 95 A HA 0.784 5.104 4.320 0.000 0.000 0.298 95 A C -1.046 176.535 177.584 -0.005 0.000 1.036 95 A CA -0.697 51.390 52.037 0.084 0.000 0.701 95 A CB 1.431 20.480 19.000 0.083 0.000 1.250 95 A HN 0.527 nan 8.150 nan 0.000 0.412 96 R N 0.711 121.127 120.500 -0.140 0.000 2.744 96 R HA 0.439 4.780 4.340 0.000 0.000 0.279 96 R C -1.568 174.568 176.300 -0.273 0.000 0.977 96 R CA -0.638 55.330 56.100 -0.220 0.000 0.906 96 R CB 1.911 32.099 30.300 -0.187 0.000 1.197 96 R HN 0.738 nan 8.270 nan 0.000 0.463 97 Y N 2.074 122.338 120.300 -0.061 0.000 2.496 97 Y HA -0.023 4.527 4.550 0.000 0.000 0.334 97 Y C 1.610 177.441 175.900 -0.115 0.000 1.080 97 Y CA 0.032 58.065 58.100 -0.111 0.000 1.355 97 Y CB 0.517 38.935 38.460 -0.069 0.000 1.193 97 Y HN 0.770 nan 8.280 nan 0.000 0.523 98 H N -0.842 118.269 119.070 0.068 0.000 2.548 98 H HA -0.010 4.546 4.556 0.000 0.000 0.268 98 H C 0.450 176.023 175.328 0.409 0.000 0.975 98 H CA 0.890 57.085 56.048 0.244 0.000 1.195 98 H CB 0.088 29.925 29.762 0.124 0.000 1.397 98 H HN 0.614 nan 8.280 nan 0.000 0.572 99 D N 0.232 120.605 120.400 -0.045 0.000 2.440 99 D HA 0.262 4.902 4.640 0.000 0.000 0.216 99 D C 0.288 176.548 176.300 -0.067 0.000 1.150 99 D CA -0.186 53.820 54.000 0.010 0.000 0.832 99 D CB -0.218 40.508 40.800 -0.124 0.000 0.992 99 D HN 0.450 nan 8.370 nan 0.000 0.502 100 A N 0.343 123.085 122.820 -0.130 0.000 2.290 100 A HA 0.532 4.852 4.320 0.000 0.000 0.310 100 A C -0.811 176.563 177.584 -0.350 0.000 1.202 100 A CA -0.548 51.370 52.037 -0.198 0.000 0.837 100 A CB 0.867 19.789 19.000 -0.129 0.000 1.139 100 A HN 0.072 nan 8.150 nan 0.000 0.509 101 D N 2.449 122.728 120.400 -0.202 0.000 2.323 101 D HA 0.331 4.971 4.640 0.000 0.000 0.242 101 D C -0.857 175.448 176.300 0.008 0.000 1.347 101 D CA -0.175 53.740 54.000 -0.142 0.000 0.988 101 D CB 1.320 42.141 40.800 0.035 0.000 1.314 101 D HN 0.141 nan 8.370 nan 0.000 0.564 102 V N 3.304 123.248 119.914 0.050 0.000 2.915 102 V HA 0.071 4.191 4.120 0.000 0.000 0.364 102 V C 2.029 178.318 176.094 0.324 0.000 1.354 102 V CA 0.398 62.810 62.300 0.187 0.000 1.213 102 V CB 0.120 31.977 31.823 0.056 0.000 1.268 102 V HN 0.671 nan 8.190 nan 0.000 0.557 103 T N -1.506 113.181 114.554 0.223 0.000 2.929 103 T HA -0.134 4.216 4.350 0.000 0.000 0.271 103 T C 1.982 176.761 174.700 0.133 0.000 1.085 103 T CA 1.435 63.655 62.100 0.199 0.000 1.125 103 T CB -0.090 68.896 68.868 0.197 0.000 0.874 103 T HN 0.516 nan 8.240 nan 0.000 0.494 104 A N 0.927 123.808 122.820 0.103 0.000 2.024 104 A HA 0.134 4.454 4.320 0.000 0.000 0.220 104 A C 1.506 178.921 177.584 -0.281 0.000 1.164 104 A CA 0.865 52.840 52.037 -0.104 0.000 0.643 104 A CB -0.896 18.001 19.000 -0.172 0.000 0.806 104 A HN 0.612 nan 8.150 nan 0.000 0.451 105 F N -1.015 119.010 119.950 0.124 0.000 2.647 105 F HA 0.416 4.943 4.527 0.000 0.000 0.300 105 F C 1.606 177.363 175.800 -0.072 0.000 1.106 105 F CA 0.450 58.507 58.000 0.095 0.000 1.313 105 F CB 0.311 39.450 39.000 0.233 0.000 1.007 105 F HN 0.308 nan 8.300 nan 0.000 0.536 106 G N -0.603 108.226 108.800 0.048 0.000 2.143 106 G HA2 -0.323 3.638 3.960 0.000 0.000 0.249 106 G HA3 -0.323 3.638 3.960 0.000 0.000 0.249 106 G C -0.058 174.738 174.900 -0.174 0.000 0.981 106 G CA -0.456 44.594 45.100 -0.083 0.000 0.665 106 G HN 0.325 nan 8.290 nan 0.000 0.528 107 Y N 0.490 120.840 120.300 0.084 0.000 2.301 107 Y HA 0.485 5.035 4.550 0.000 0.000 0.328 107 Y C 1.073 177.001 175.900 0.047 0.000 1.242 107 Y CA -0.231 57.901 58.100 0.052 0.000 1.323 107 Y CB 0.600 39.087 38.460 0.044 0.000 1.266 107 Y HN 0.286 nan 8.280 nan 0.000 0.527 108 E N 1.315 121.624 120.200 0.181 0.000 2.415 108 E HA -0.064 4.287 4.350 0.000 0.000 0.262 108 E C -1.110 175.581 176.600 0.152 0.000 1.038 108 E CA -0.385 56.094 56.400 0.132 0.000 0.921 108 E CB 0.389 30.145 29.700 0.093 0.000 0.950 108 E HN 0.613 nan 8.360 nan 0.000 0.438 109 Y N 3.160 123.496 120.300 0.060 0.000 2.717 109 Y HA 0.103 4.653 4.550 0.000 0.000 0.330 109 Y C 1.253 177.258 175.900 0.175 0.000 1.217 109 Y CA 1.934 60.076 58.100 0.070 0.000 1.506 109 Y CB 0.482 38.914 38.460 -0.046 0.000 1.268 109 Y HN 0.758 nan 8.280 nan 0.000 0.561 110 G N 3.555 112.080 108.800 -0.460 0.000 2.217 110 G HA2 -0.313 3.647 3.960 0.000 0.000 0.246 110 G HA3 -0.313 3.647 3.960 0.000 0.000 0.246 110 G C 0.161 175.098 174.900 0.062 0.000 0.990 110 G CA 0.225 45.323 45.100 -0.002 0.000 0.627 110 G HN 0.774 nan 8.290 nan 0.000 0.522 111 Q N 0.539 120.348 119.800 0.014 0.000 2.256 111 Q HA 0.674 5.014 4.340 0.000 0.000 0.254 111 Q C -0.048 175.920 176.000 -0.054 0.000 0.916 111 Q CA -0.638 55.170 55.803 0.008 0.000 0.932 111 Q CB 0.584 29.351 28.738 0.048 0.000 1.207 111 Q HN 0.428 nan 8.270 nan 0.000 0.426 112 L N 5.980 127.168 121.223 -0.059 0.000 2.325 112 L HA 0.480 4.820 4.340 0.000 0.000 0.279 112 L C -2.092 174.602 176.870 -0.293 0.000 1.054 112 L CA -2.424 52.315 54.840 -0.169 0.000 0.804 112 L CB 1.344 43.376 42.059 -0.044 0.000 1.200 112 L HN 0.602 nan 8.230 nan 0.000 0.436 113 P HA 0.049 nan 4.420 nan 0.000 0.265 113 P C 0.742 177.942 177.300 -0.166 0.000 1.193 113 P CA 0.650 63.427 63.100 -0.539 0.000 0.765 113 P CB 0.710 32.048 31.700 -0.603 0.000 0.823 114 G N 0.912 109.688 108.800 -0.041 0.000 2.199 114 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 114 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 114 G C 0.113 175.010 174.900 -0.004 0.000 0.982 114 G CA -0.002 45.101 45.100 0.005 0.000 0.632 114 G HN 0.677 nan 8.290 nan 0.000 0.529 115 C N 2.357 121.611 119.300 -0.076 0.000 2.529 115 C HA 0.777 5.237 4.460 0.000 0.000 0.329 115 C C -1.565 173.263 174.990 -0.271 0.000 1.194 115 C CA -1.359 57.540 59.018 -0.197 0.000 1.779 115 C CB 1.849 29.442 27.740 -0.244 0.000 2.322 115 C HN 0.405 nan 8.230 nan 0.000 0.500 116 P HA 0.130 nan 4.420 nan 0.000 0.270 116 P C 0.237 177.245 177.300 -0.487 0.000 1.223 116 P CA 0.250 63.097 63.100 -0.421 0.000 0.785 116 P CB 0.518 31.924 31.700 -0.489 0.000 0.923 117 A N 1.772 124.428 122.820 -0.274 0.000 1.978 117 A HA 0.132 4.452 4.320 0.000 0.000 0.220 117 A C 1.214 178.631 177.584 -0.279 0.000 1.170 117 A CA 1.828 53.753 52.037 -0.185 0.000 0.636 117 A CB -1.064 17.903 19.000 -0.054 0.000 0.810 117 A HN 0.738 nan 8.150 nan 0.000 0.448 118 G N -2.775 105.783 108.800 -0.403 0.000 2.690 118 G HA2 0.535 4.495 3.960 0.000 0.000 0.291 118 G HA3 0.535 4.495 3.960 0.000 0.000 0.291 118 G C -1.261 173.292 174.900 -0.578 0.000 1.403 118 G CA -0.780 44.062 45.100 -0.429 0.000 0.864 118 G HN 0.047 nan 8.290 nan 0.000 0.480 119 F N 0.716 120.624 119.950 -0.071 0.000 2.402 119 F HA 0.477 5.004 4.527 0.000 0.000 0.355 119 F C 0.696 176.638 175.800 0.236 0.000 1.123 119 F CA -0.717 57.300 58.000 0.028 0.000 1.021 119 F CB 2.206 41.160 39.000 -0.075 0.000 1.160 119 F HN 0.011 nan 8.300 nan 0.000 0.451 120 K N 2.507 123.110 120.400 0.338 0.000 2.297 120 K HA 0.587 4.907 4.320 0.000 0.000 0.286 120 K C 0.191 176.831 176.600 0.066 0.000 1.053 120 K CA -0.421 55.982 56.287 0.193 0.000 0.940 120 K CB 0.980 33.536 32.500 0.092 0.000 1.019 120 K HN 0.745 nan 8.250 nan 0.000 0.475 121 A N 2.713 125.361 122.820 -0.286 0.000 2.346 121 A HA 0.019 4.339 4.320 0.000 0.000 0.252 121 A C -0.315 177.012 177.584 -0.428 0.000 1.089 121 A CA -0.301 51.189 52.037 -0.910 0.000 0.797 121 A CB 0.269 18.814 19.000 -0.759 0.000 1.047 121 A HN 0.819 nan 8.150 nan 0.000 0.494 122 D N -0.124 120.027 120.400 -0.416 0.000 2.348 122 D HA 0.198 4.838 4.640 0.000 0.000 0.253 122 D C 0.416 176.636 176.300 -0.134 0.000 1.161 122 D CA -0.171 53.716 54.000 -0.189 0.000 0.876 122 D CB 0.625 41.341 40.800 -0.139 0.000 1.160 122 D HN 0.412 nan 8.370 nan 0.000 0.459 123 D N 3.221 123.572 120.400 -0.083 0.000 2.116 123 D HA -0.195 4.445 4.640 0.000 0.000 0.193 123 D C 1.520 177.788 176.300 -0.054 0.000 0.998 123 D CA 1.334 55.298 54.000 -0.060 0.000 0.836 123 D CB 0.137 40.915 40.800 -0.037 0.000 0.951 123 D HN 0.514 nan 8.370 nan 0.000 0.449 124 K N -0.173 120.198 120.400 -0.048 0.000 2.057 124 K HA -0.118 4.202 4.320 0.000 0.000 0.207 124 K C 2.070 178.641 176.600 -0.049 0.000 1.049 124 K CA 0.466 56.728 56.287 -0.041 0.000 0.931 124 K CB -0.111 32.369 32.500 -0.034 0.000 0.714 124 K HN 0.014 nan 8.250 nan 0.000 0.440 125 L N 1.179 122.363 121.223 -0.064 0.000 2.017 125 L HA -0.157 4.183 4.340 0.000 0.000 0.208 125 L C 2.098 178.929 176.870 -0.065 0.000 1.073 125 L CA 1.569 56.369 54.840 -0.067 0.000 0.745 125 L CB -0.543 41.462 42.059 -0.091 0.000 0.894 125 L HN 0.184 nan 8.230 nan 0.000 0.432 126 I N -0.986 119.536 120.570 -0.080 0.000 2.226 126 I HA -0.327 3.843 4.170 0.000 0.000 0.245 126 I C 2.544 178.635 176.117 -0.043 0.000 1.100 126 I CA 1.212 62.472 61.300 -0.066 0.000 1.374 126 I CB -0.485 37.471 38.000 -0.074 0.000 1.057 126 I HN 0.233 nan 8.210 nan 0.000 0.413 127 A N 0.679 123.475 122.820 -0.040 0.000 1.877 127 A HA -0.169 4.151 4.320 0.000 0.000 0.216 127 A C 2.536 180.106 177.584 -0.025 0.000 1.186 127 A CA 1.920 53.940 52.037 -0.029 0.000 0.620 127 A CB -0.866 18.118 19.000 -0.026 0.000 0.822 127 A HN 0.432 nan 8.150 nan 0.000 0.443 128 A N -0.239 122.565 122.820 -0.028 0.000 1.898 128 A HA 0.203 4.524 4.320 0.000 0.000 0.216 128 A C 2.499 180.071 177.584 -0.020 0.000 1.181 128 A CA 1.965 53.987 52.037 -0.024 0.000 0.620 128 A CB -0.999 17.984 19.000 -0.028 0.000 0.819 128 A HN 1.057 nan 8.150 nan 0.000 0.442 129 A N -0.381 122.425 122.820 -0.023 0.000 1.908 129 A HA -0.170 4.150 4.320 0.000 0.000 0.218 129 A C 1.944 179.520 177.584 -0.014 0.000 1.181 129 A CA 1.759 53.786 52.037 -0.017 0.000 0.627 129 A CB -0.426 18.562 19.000 -0.020 0.000 0.818 129 A HN 0.443 nan 8.150 nan 0.000 0.445 130 E N -0.137 120.054 120.200 -0.016 0.000 2.110 130 E HA -0.110 4.240 4.350 0.000 0.000 0.193 130 E C 2.326 178.920 176.600 -0.010 0.000 0.988 130 E CA 1.166 57.558 56.400 -0.013 0.000 0.804 130 E CB -0.534 29.157 29.700 -0.014 0.000 0.745 130 E HN 0.584 nan 8.360 nan 0.000 0.458 131 A N 0.631 123.445 122.820 -0.011 0.000 1.898 131 A HA -0.176 4.144 4.320 0.000 0.000 0.216 131 A C 2.615 180.196 177.584 -0.006 0.000 1.181 131 A CA 1.371 53.403 52.037 -0.008 0.000 0.620 131 A CB -0.835 18.160 19.000 -0.008 0.000 0.819 131 A HN 0.346 nan 8.150 nan 0.000 0.442 132 C N -0.740 118.556 119.300 -0.006 0.000 2.425 132 C HA -0.050 4.410 4.460 0.000 0.000 0.277 132 C C 2.531 177.519 174.990 -0.004 0.000 1.280 132 C CA 0.818 59.833 59.018 -0.004 0.000 1.744 132 C CB -1.387 26.351 27.740 -0.004 0.000 1.989 132 C HN 0.625 nan 8.230 nan 0.000 0.491 133 I N 1.577 122.145 120.570 -0.005 0.000 2.127 133 I HA -0.254 3.916 4.170 0.000 0.000 0.241 133 I C 2.789 178.904 176.117 -0.005 0.000 1.075 133 I CA 1.762 63.059 61.300 -0.005 0.000 1.334 133 I CB -0.579 37.418 38.000 -0.005 0.000 1.040 133 I HN 0.288 nan 8.210 nan 0.000 0.405 134 A N 0.350 123.167 122.820 -0.005 0.000 1.883 134 A HA -0.277 4.043 4.320 0.000 0.000 0.217 134 A C 2.211 179.793 177.584 -0.003 0.000 1.186 134 A CA 2.086 54.120 52.037 -0.004 0.000 0.624 134 A CB -0.746 18.252 19.000 -0.004 0.000 0.822 134 A HN 0.476 nan 8.150 nan 0.000 0.444 135 E N -0.543 119.655 120.200 -0.003 0.000 2.110 135 E HA -0.091 4.259 4.350 0.000 0.000 0.193 135 E C 1.654 178.253 176.600 -0.002 0.000 0.988 135 E CA 1.020 57.419 56.400 -0.002 0.000 0.804 135 E CB -0.197 29.503 29.700 -0.001 0.000 0.745 135 E HN 0.617 nan 8.360 nan 0.000 0.458 136 L N 0.390 121.612 121.223 -0.002 0.000 2.558 136 L HA 0.060 4.400 4.340 0.000 0.000 0.225 136 L C 0.356 177.224 176.870 -0.003 0.000 1.128 136 L CA -0.201 54.638 54.840 -0.002 0.000 0.868 136 L CB -0.190 41.868 42.059 -0.002 0.000 1.006 136 L HN 0.158 nan 8.230 nan 0.000 0.454 137 N N 0.907 119.604 118.700 -0.004 0.000 2.727 137 N HA -0.199 4.541 4.740 0.000 0.000 0.251 137 N C -0.882 174.624 175.510 -0.007 0.000 1.040 137 N CA 0.489 53.536 53.050 -0.005 0.000 0.712 137 N CB -1.177 37.307 38.487 -0.004 0.000 0.912 137 N HN 0.250 nan 8.380 nan 0.000 0.545 138 L N -0.282 120.937 121.223 -0.007 0.000 2.334 138 L HA 0.502 4.842 4.340 0.000 0.000 0.270 138 L C 0.778 177.642 176.870 -0.010 0.000 1.018 138 L CA -1.181 53.653 54.840 -0.009 0.000 0.811 138 L CB 1.192 43.247 42.059 -0.008 0.000 1.271 138 L HN 0.211 nan 8.230 nan 0.000 0.443 139 N N 0.948 119.640 118.700 -0.013 0.000 2.455 139 N HA 0.650 5.390 4.740 0.000 0.000 0.280 139 N C -1.184 174.319 175.510 -0.012 0.000 1.055 139 N CA -0.057 52.985 53.050 -0.014 0.000 0.961 139 N CB 1.372 39.848 38.487 -0.019 0.000 1.121 139 N HN 0.741 nan 8.380 nan 0.000 0.476 140 A N 2.087 124.901 122.820 -0.009 0.000 2.587 140 A HA 0.719 5.039 4.320 0.000 0.000 0.293 140 A C -1.501 176.080 177.584 -0.004 0.000 1.087 140 A CA -0.593 51.441 52.037 -0.006 0.000 0.692 140 A CB 1.264 20.261 19.000 -0.005 0.000 1.291 140 A HN 0.392 nan 8.150 nan 0.000 0.407 141 V N 0.818 120.731 119.914 -0.001 0.000 2.735 141 V HA 0.675 4.795 4.120 0.000 0.000 0.310 141 V C -0.044 176.052 176.094 0.003 0.000 1.061 141 V CA -0.652 61.648 62.300 0.001 0.000 0.913 141 V CB 1.890 33.714 31.823 0.002 0.000 1.005 141 V HN 0.977 nan 8.190 nan 0.000 0.428 142 R N 1.536 122.038 120.500 0.003 0.000 2.637 142 R HA 0.822 5.162 4.340 0.000 0.000 0.291 142 R C 0.032 176.336 176.300 0.007 0.000 0.963 142 R CA 0.401 56.502 56.100 0.003 0.000 0.901 142 R CB 1.964 32.262 30.300 -0.004 0.000 1.160 142 R HN 1.101 nan 8.270 nan 0.000 0.457 143 G N 2.269 111.076 108.800 0.012 0.000 2.367 143 G HA2 0.103 4.063 3.960 0.000 0.000 0.272 143 G HA3 0.103 4.063 3.960 0.000 0.000 0.272 143 G C -2.029 172.887 174.900 0.026 0.000 1.271 143 G CA -0.846 44.265 45.100 0.019 0.000 0.893 143 G HN 0.564 nan 8.290 nan 0.000 0.485 144 L N 1.073 122.315 121.223 0.032 0.000 2.360 144 L HA 0.693 5.033 4.340 0.000 0.000 0.276 144 L C -0.061 176.817 176.870 0.014 0.000 1.121 144 L CA -0.202 54.655 54.840 0.030 0.000 0.845 144 L CB 0.123 42.207 42.059 0.041 0.000 1.143 144 L HN 0.383 nan 8.230 nan 0.000 0.452 145 I N 6.355 126.933 120.570 0.014 0.000 2.354 145 I HA 0.369 4.539 4.170 0.000 0.000 0.292 145 I C -0.365 175.726 176.117 -0.044 0.000 0.989 145 I CA -0.979 60.323 61.300 0.003 0.000 1.188 145 I CB 1.719 39.743 38.000 0.039 0.000 1.342 145 I HN 0.517 nan 8.210 nan 0.000 0.457 146 V N 2.407 122.281 119.914 -0.068 0.000 2.547 146 V HA 0.708 4.828 4.120 0.000 0.000 0.299 146 V C -0.074 176.069 176.094 0.081 0.000 1.040 146 V CA -0.251 61.991 62.300 -0.096 0.000 0.913 146 V CB 1.604 33.267 31.823 -0.267 0.000 0.992 146 V HN 0.712 nan 8.190 nan 0.000 0.449 147 S N 2.034 117.778 115.700 0.074 0.000 2.566 147 S HA 0.996 5.466 4.470 0.000 0.000 0.298 147 S C 0.124 174.660 174.600 -0.105 0.000 1.083 147 S CA -0.101 58.156 58.200 0.096 0.000 0.978 147 S CB 1.738 64.977 63.200 0.065 0.000 1.073 147 S HN 1.579 nan 8.310 nan 0.000 0.491 148 G N -0.016 108.724 108.800 -0.099 0.000 2.649 148 G HA2 0.497 4.457 3.960 0.000 0.000 0.290 148 G HA3 0.497 4.457 3.960 0.000 0.000 0.290 148 G C -1.485 173.404 174.900 -0.018 0.000 1.426 148 G CA -0.624 44.306 45.100 -0.285 0.000 0.794 148 G HN 0.497 nan 8.290 nan 0.000 0.483 149 D N 0.401 120.788 120.400 -0.022 0.000 2.434 149 D HA 0.465 5.105 4.640 0.000 0.000 0.232 149 D C 0.730 177.074 176.300 0.072 0.000 1.166 149 D CA 0.471 54.486 54.000 0.025 0.000 0.830 149 D CB 0.599 41.395 40.800 -0.007 0.000 0.960 149 D HN 0.618 nan 8.370 nan 0.000 0.497 150 A N 0.218 123.112 122.820 0.124 0.000 2.365 150 A HA 0.512 4.832 4.320 0.000 0.000 0.318 150 A C -0.889 176.797 177.584 0.169 0.000 1.091 150 A CA -0.742 51.385 52.037 0.149 0.000 0.763 150 A CB 0.993 20.087 19.000 0.157 0.000 1.248 150 A HN 0.125 nan 8.150 nan 0.000 0.442 151 F N 3.905 123.867 119.950 0.019 0.000 2.472 151 F HA 0.422 4.949 4.527 0.000 0.000 0.364 151 F C -0.120 175.684 175.800 0.007 0.000 1.090 151 F CA -0.518 57.472 58.000 -0.016 0.000 1.188 151 F CB 0.397 39.354 39.000 -0.072 0.000 1.105 151 F HN 0.351 nan 8.300 nan 0.000 0.536 152 I N 6.023 126.263 120.570 -0.550 0.000 2.395 152 I HA 0.102 4.272 4.170 0.000 0.000 0.289 152 I C 0.125 176.025 176.117 -0.362 0.000 1.023 152 I CA -0.078 61.022 61.300 -0.333 0.000 1.350 152 I CB 0.969 38.806 38.000 -0.272 0.000 1.409 152 I HN 0.710 nan 8.210 nan 0.000 0.507 153 N N 3.965 122.605 118.700 -0.101 0.000 2.628 153 N HA 0.325 5.065 4.740 0.000 0.000 0.299 153 N C 0.497 176.020 175.510 0.022 0.000 1.834 153 N CA 0.165 53.226 53.050 0.018 0.000 0.871 153 N CB 0.510 39.084 38.487 0.145 0.000 1.377 153 N HN 0.954 nan 8.380 nan 0.000 0.493 154 G N 0.714 109.508 108.800 -0.010 0.000 2.552 154 G HA2 -0.335 3.625 3.960 0.000 0.000 0.265 154 G HA3 -0.335 3.625 3.960 0.000 0.000 0.265 154 G C 0.133 175.037 174.900 0.005 0.000 1.234 154 G CA -0.040 45.061 45.100 0.002 0.000 0.944 154 G HN 0.785 nan 8.290 nan 0.000 0.568 155 S N -2.939 112.768 115.700 0.011 0.000 3.144 155 S HA -0.287 4.183 4.470 0.000 0.000 0.629 155 S C 1.984 176.588 174.600 0.005 0.000 2.962 155 S CA 2.994 61.200 58.200 0.010 0.000 3.700 155 S CB -1.347 61.863 63.200 0.015 0.000 0.286 155 S HN 2.538 nan 8.310 nan 0.000 1.464 156 V N 2.372 122.291 119.914 0.008 0.000 2.515 156 V HA 0.129 4.249 4.120 0.000 0.000 0.250 156 V C 2.470 178.573 176.094 0.014 0.000 1.058 156 V CA 3.047 65.352 62.300 0.007 0.000 1.064 156 V CB -1.413 30.415 31.823 0.009 0.000 0.675 156 V HN 1.223 nan 8.190 nan 0.000 0.461 157 G N 0.305 109.116 108.800 0.017 0.000 2.529 157 G HA2 -0.332 3.628 3.960 0.000 0.000 0.219 157 G HA3 -0.332 3.628 3.960 0.000 0.000 0.219 157 G C 1.526 176.414 174.900 -0.021 0.000 1.177 157 G CA 1.540 46.648 45.100 0.013 0.000 0.773 157 G HN 0.560 nan 8.290 nan 0.000 0.573 158 L N 1.054 122.260 121.223 -0.028 0.000 2.072 158 L HA 0.338 4.678 4.340 0.000 0.000 0.205 158 L C 3.062 179.926 176.870 -0.011 0.000 1.079 158 L CA 2.048 56.864 54.840 -0.040 0.000 0.752 158 L CB -0.713 41.325 42.059 -0.035 0.000 0.906 158 L HN 0.229 nan 8.230 nan 0.000 0.436 159 A N -0.625 122.196 122.820 0.002 0.000 1.933 159 A HA -0.238 4.082 4.320 0.000 0.000 0.218 159 A C 2.446 180.051 177.584 0.035 0.000 1.175 159 A CA 1.887 53.932 52.037 0.013 0.000 0.628 159 A CB -0.589 18.410 19.000 -0.002 0.000 0.814 159 A HN 0.478 nan 8.150 nan 0.000 0.444 160 K N -0.310 120.109 120.400 0.031 0.000 2.026 160 K HA -0.091 4.229 4.320 0.000 0.000 0.208 160 K C 1.860 178.515 176.600 0.091 0.000 1.048 160 K CA 1.536 57.856 56.287 0.055 0.000 0.929 160 K CB -0.313 32.223 32.500 0.060 0.000 0.713 160 K HN 0.512 nan 8.250 nan 0.000 0.439 161 I N 0.839 121.460 120.570 0.084 0.000 2.127 161 I HA -0.322 3.848 4.170 0.000 0.000 0.241 161 I C 2.494 178.710 176.117 0.164 0.000 1.075 161 I CA 1.403 62.791 61.300 0.147 0.000 1.334 161 I CB -0.240 37.731 38.000 -0.047 0.000 1.040 161 I HN 0.174 nan 8.210 nan 0.000 0.405 162 R N -0.598 119.954 120.500 0.087 0.000 2.120 162 R HA -0.209 4.131 4.340 0.000 0.000 0.234 162 R C 2.390 178.728 176.300 0.063 0.000 1.123 162 R CA 1.341 57.486 56.100 0.074 0.000 0.975 162 R CB -0.632 29.697 30.300 0.048 0.000 0.866 162 R HN 0.562 nan 8.270 nan 0.000 0.446 163 H N 0.740 119.789 119.070 -0.034 0.000 2.333 163 H HA -0.009 4.547 4.556 0.000 0.000 0.302 163 H C 1.309 176.540 175.328 -0.161 0.000 1.075 163 H CA 1.227 57.224 56.048 -0.085 0.000 1.348 163 H CB 0.300 30.003 29.762 -0.098 0.000 1.393 163 H HN 0.139 nan 8.280 nan 0.000 0.509 164 N N 0.090 118.593 118.700 -0.328 0.000 2.300 164 N HA -0.074 4.666 4.740 0.000 0.000 0.179 164 N C -0.343 174.656 175.510 -0.853 0.000 1.016 164 N CA 0.690 53.321 53.050 -0.699 0.000 0.876 164 N CB 0.177 38.177 38.487 -0.812 0.000 0.979 164 N HN 0.190 nan 8.380 nan 0.000 0.432 165 F N -0.235 119.688 119.950 -0.046 0.000 2.660 165 F HA 0.378 4.905 4.527 0.000 0.000 0.352 165 F C -1.860 173.928 175.800 -0.020 0.000 1.257 165 F CA -1.807 56.190 58.000 -0.004 0.000 1.200 165 F CB 1.964 40.997 39.000 0.055 0.000 1.473 165 F HN -0.166 nan 8.300 nan 0.000 0.561 166 P HA -0.178 nan 4.420 nan 0.000 0.223 166 P C 1.557 178.890 177.300 0.056 0.000 1.151 166 P CA 1.051 64.169 63.100 0.031 0.000 0.787 166 P CB 0.237 31.925 31.700 -0.020 0.000 0.788 167 Q N -0.331 119.517 119.800 0.080 0.000 2.424 167 Q HA 0.112 4.452 4.340 0.000 0.000 0.204 167 Q C 0.623 176.671 176.000 0.079 0.000 0.933 167 Q CA 0.239 56.084 55.803 0.071 0.000 0.929 167 Q CB -0.720 28.058 28.738 0.067 0.000 1.037 167 Q HN 0.028 nan 8.270 nan 0.000 0.511 168 A N 2.141 125.028 122.820 0.113 0.000 2.520 168 A HA 0.305 4.625 4.320 0.000 0.000 0.245 168 A C 1.149 178.757 177.584 0.041 0.000 1.072 168 A CA -0.032 52.048 52.037 0.072 0.000 0.761 168 A CB -0.212 18.833 19.000 0.075 0.000 1.004 168 A HN 0.579 nan 8.150 nan 0.000 0.499 169 I N -0.646 119.939 120.570 0.024 0.000 3.854 169 I HA 0.601 4.771 4.170 0.000 0.000 0.312 169 I C 0.634 176.757 176.117 0.010 0.000 1.273 169 I CA 0.584 61.895 61.300 0.017 0.000 1.298 169 I CB 0.202 38.212 38.000 0.017 0.000 1.071 169 I HN 0.605 nan 8.210 nan 0.000 0.428 170 A N 0.442 123.266 122.820 0.007 0.000 2.612 170 A HA 0.761 5.081 4.320 0.000 0.000 0.293 170 A C -1.532 176.049 177.584 -0.004 0.000 1.075 170 A CA -0.462 51.578 52.037 0.004 0.000 0.680 170 A CB 1.917 20.929 19.000 0.019 0.000 1.279 170 A HN 0.072 nan 8.150 nan 0.000 0.411 171 V N 0.908 120.816 119.914 -0.010 0.000 2.789 171 V HA 0.872 4.993 4.120 0.000 0.000 0.311 171 V C -0.782 175.324 176.094 0.020 0.000 1.073 171 V CA 0.098 62.394 62.300 -0.008 0.000 0.921 171 V CB 1.837 33.608 31.823 -0.087 0.000 1.009 171 V HN 1.467 nan 8.190 nan 0.000 0.426 172 E N 5.271 125.512 120.200 0.068 0.000 2.166 172 E HA 0.517 4.867 4.350 0.000 0.000 0.223 172 E C -0.548 176.117 176.600 0.109 0.000 1.174 172 E CA -0.574 55.875 56.400 0.083 0.000 0.901 172 E CB 1.054 30.807 29.700 0.088 0.000 1.893 172 E HN 0.404 nan 8.360 nan 0.000 0.487 173 M N -0.707 118.951 119.600 0.096 0.000 2.268 173 M HA 0.373 4.853 4.480 0.000 0.000 0.355 173 M C -0.162 176.177 176.300 0.065 0.000 0.938 173 M CA 0.241 55.594 55.300 0.088 0.000 1.025 173 M CB 0.787 33.444 32.600 0.094 0.000 1.773 173 M HN 0.468 nan 8.290 nan 0.000 0.613 174 E N 0.175 120.407 120.200 0.054 0.000 2.555 174 E HA 0.313 4.663 4.350 0.000 0.000 0.209 174 E C 1.782 178.377 176.600 -0.009 0.000 0.847 174 E CA 0.589 57.005 56.400 0.028 0.000 1.438 174 E CB 0.129 29.844 29.700 0.026 0.000 1.420 174 E HN 0.288 nan 8.360 nan 0.000 0.755 175 A N 0.770 123.584 122.820 -0.009 0.000 1.883 175 A HA -0.218 4.102 4.320 0.000 0.000 0.217 175 A C 2.199 179.678 177.584 -0.175 0.000 1.186 175 A CA 2.372 54.378 52.037 -0.052 0.000 0.624 175 A CB -1.158 17.848 19.000 0.011 0.000 0.822 175 A HN 0.250 nan 8.150 nan 0.000 0.444 176 T N 0.306 114.756 114.554 -0.174 0.000 2.788 176 T HA 0.026 4.376 4.350 0.000 0.000 0.268 176 T C 2.191 176.668 174.700 -0.371 0.000 1.044 176 T CA 1.455 63.337 62.100 -0.363 0.000 1.139 176 T CB -0.475 68.038 68.868 -0.592 0.000 0.867 176 T HN 0.617 nan 8.240 nan 0.000 0.454 177 A N 1.381 124.157 122.820 -0.073 0.000 1.883 177 A HA -0.055 4.265 4.320 0.000 0.000 0.217 177 A C 2.288 179.766 177.584 -0.176 0.000 1.186 177 A CA 1.314 53.346 52.037 -0.008 0.000 0.624 177 A CB -0.819 18.200 19.000 0.032 0.000 0.822 177 A HN 0.524 nan 8.150 nan 0.000 0.444 178 I N -0.281 120.165 120.570 -0.207 0.000 2.179 178 I HA -0.282 3.888 4.170 0.000 0.000 0.242 178 I C 3.007 178.864 176.117 -0.434 0.000 1.088 178 I CA 1.075 62.231 61.300 -0.241 0.000 1.357 178 I CB -0.450 37.445 38.000 -0.174 0.000 1.051 178 I HN 0.355 nan 8.210 nan 0.000 0.409 179 A N 0.019 122.386 122.820 -0.755 0.000 1.917 179 A HA -0.330 3.990 4.320 0.000 0.000 0.219 179 A C 2.231 179.225 177.584 -0.983 0.000 1.182 179 A CA 2.257 53.553 52.037 -1.235 0.000 0.633 179 A CB -1.297 16.891 19.000 -1.354 0.000 0.819 179 A HN 0.597 nan 8.150 nan 0.000 0.448 180 H N -0.913 117.385 119.070 -1.286 0.000 2.293 180 H HA -0.107 4.449 4.556 0.000 0.000 0.300 180 H C 2.005 177.099 175.328 -0.389 0.000 1.082 180 H CA 1.578 56.891 56.048 -1.225 0.000 1.308 180 H CB 0.036 29.370 29.762 -0.713 0.000 1.375 180 H HN 0.202 nan 8.280 nan 0.000 0.495 181 V N 0.166 120.023 119.914 -0.095 0.000 2.287 181 V HA -0.362 3.758 4.120 0.000 0.000 0.248 181 V C 2.860 179.071 176.094 0.194 0.000 1.053 181 V CA 1.761 64.100 62.300 0.064 0.000 1.027 181 V CB -0.693 31.139 31.823 0.016 0.000 0.646 181 V HN 0.698 nan 8.190 nan 0.000 0.447 182 C N -0.461 118.868 119.300 0.048 0.000 2.413 182 C HA -0.212 4.248 4.460 0.000 0.000 0.277 182 C C 2.740 177.837 174.990 0.178 0.000 1.265 182 C CA 1.529 60.616 59.018 0.115 0.000 1.752 182 C CB -1.319 26.456 27.740 0.058 0.000 1.998 182 C HN 0.804 nan 8.230 nan 0.000 0.489 183 H N 1.260 120.354 119.070 0.041 0.000 2.319 183 H HA -0.108 4.448 4.556 0.000 0.000 0.299 183 H C 1.990 177.381 175.328 0.104 0.000 1.092 183 H CA 2.143 58.265 56.048 0.124 0.000 1.302 183 H CB -0.474 29.402 29.762 0.189 0.000 1.373 183 H HN 0.542 nan 8.280 nan 0.000 0.497 184 N N -0.970 117.796 118.700 0.111 0.000 2.309 184 N HA -0.121 4.619 4.740 0.000 0.000 0.182 184 N C 0.462 175.786 175.510 -0.310 0.000 1.018 184 N CA 0.815 53.809 53.050 -0.092 0.000 0.876 184 N CB 0.028 38.471 38.487 -0.074 0.000 0.972 184 N HN 0.326 nan 8.380 nan 0.000 0.434 185 F N 0.427 120.370 119.950 -0.012 0.000 2.695 185 F HA 0.182 4.709 4.527 0.000 0.000 0.303 185 F C 0.647 176.434 175.800 -0.022 0.000 1.091 185 F CA -0.409 57.581 58.000 -0.016 0.000 1.300 185 F CB 0.012 39.007 39.000 -0.008 0.000 1.071 185 F HN -0.105 nan 8.300 nan 0.000 0.578 186 N N 0.933 119.680 118.700 0.079 0.000 2.740 186 N HA -0.188 4.552 4.740 0.000 0.000 0.248 186 N C -1.283 174.285 175.510 0.097 0.000 1.062 186 N CA 0.263 53.341 53.050 0.046 0.000 0.704 186 N CB -1.272 37.222 38.487 0.012 0.000 0.968 186 N HN 0.006 nan 8.380 nan 0.000 0.547 187 V N 1.312 121.310 119.914 0.139 0.000 2.370 187 V HA 0.481 4.601 4.120 0.000 0.000 0.283 187 V C -1.841 174.352 176.094 0.165 0.000 1.023 187 V CA -1.435 60.941 62.300 0.127 0.000 0.857 187 V CB 1.732 33.620 31.823 0.107 0.000 0.985 187 V HN 0.115 nan 8.190 nan 0.000 0.443 188 P HA 0.236 nan 4.420 nan 0.000 0.268 188 P C -0.905 176.498 177.300 0.172 0.000 1.204 188 P CA 0.180 63.350 63.100 0.116 0.000 0.768 188 P CB 0.193 31.915 31.700 0.036 0.000 0.842 189 F N 2.034 122.001 119.950 0.029 0.000 2.603 189 F HA 0.846 5.373 4.527 0.000 0.000 0.317 189 F C -1.605 174.206 175.800 0.019 0.000 1.066 189 F CA -1.382 56.629 58.000 0.019 0.000 0.941 189 F CB 1.346 40.355 39.000 0.015 0.000 1.291 189 F HN 0.214 nan 8.300 nan 0.000 0.472 190 V N 2.513 122.403 119.914 -0.039 0.000 3.012 190 V HA 0.688 4.808 4.120 0.000 0.000 0.307 190 V C -1.677 174.502 176.094 0.142 0.000 1.166 190 V CA -0.754 61.472 62.300 -0.124 0.000 0.974 190 V CB 2.463 34.211 31.823 -0.126 0.000 1.040 190 V HN 0.873 nan 8.190 nan 0.000 0.428 191 V N 5.887 125.888 119.914 0.145 0.000 2.398 191 V HA 0.570 4.690 4.120 0.000 0.000 0.286 191 V C -0.425 175.712 176.094 0.071 0.000 1.026 191 V CA -0.447 61.938 62.300 0.142 0.000 0.868 191 V CB 1.625 33.550 31.823 0.171 0.000 0.982 191 V HN 0.620 nan 8.190 nan 0.000 0.443 192 V N 6.266 126.215 119.914 0.059 0.000 2.380 192 V HA 0.497 4.617 4.120 0.000 0.000 0.272 192 V C 0.054 176.174 176.094 0.043 0.000 1.011 192 V CA -0.557 61.767 62.300 0.039 0.000 0.826 192 V CB 0.966 32.804 31.823 0.026 0.000 1.040 192 V HN 0.861 nan 8.190 nan 0.000 0.441 193 R N 2.043 122.569 120.500 0.045 0.000 2.923 193 R HA 0.955 5.296 4.340 0.000 0.000 0.252 193 R C -0.445 175.877 176.300 0.037 0.000 1.130 193 R CA -0.555 55.575 56.100 0.049 0.000 1.043 193 R CB 2.180 32.518 30.300 0.063 0.000 1.205 193 R HN 0.688 nan 8.270 nan 0.000 0.495 194 A N 1.096 123.940 122.820 0.040 0.000 2.435 194 A HA 0.522 4.842 4.320 0.000 0.000 0.304 194 A C -0.928 176.677 177.584 0.035 0.000 1.064 194 A CA -0.745 51.308 52.037 0.026 0.000 0.727 194 A CB 1.016 20.025 19.000 0.015 0.000 1.284 194 A HN 0.417 nan 8.150 nan 0.000 0.415 195 I N 2.454 123.034 120.570 0.017 0.000 2.471 195 I HA 0.137 4.307 4.170 0.000 0.000 0.286 195 I C 1.361 177.495 176.117 0.028 0.000 1.079 195 I CA 0.547 61.861 61.300 0.024 0.000 1.398 195 I CB 0.749 38.745 38.000 -0.006 0.000 1.403 195 I HN 0.788 nan 8.210 nan 0.000 0.530 196 S N 3.700 119.457 115.700 0.095 0.000 2.520 196 S HA 0.215 4.685 4.470 0.000 0.000 0.219 196 S C 0.126 174.858 174.600 0.220 0.000 1.028 196 S CA -0.378 57.905 58.200 0.139 0.000 0.921 196 S CB 0.346 63.623 63.200 0.127 0.000 0.844 196 S HN 0.766 nan 8.310 nan 0.000 0.495 197 D N -0.052 120.455 120.400 0.178 0.000 2.755 197 D HA 0.111 4.751 4.640 0.000 0.000 0.277 197 D C -0.287 176.063 176.300 0.085 0.000 1.261 197 D CA -0.373 53.733 54.000 0.177 0.000 0.759 197 D CB 1.511 42.479 40.800 0.280 0.000 1.279 197 D HN 0.266 nan 8.370 nan 0.000 0.420 198 V N -3.319 116.633 119.914 0.063 0.000 3.121 198 V HA 0.606 4.726 4.120 0.000 0.000 0.344 198 V C 1.216 177.305 176.094 -0.007 0.000 1.390 198 V CA 0.639 62.951 62.300 0.021 0.000 1.177 198 V CB -0.525 31.308 31.823 0.018 0.000 1.163 198 V HN 1.323 nan 8.190 nan 0.000 0.484 199 A N 0.761 123.559 122.820 -0.037 0.000 2.847 199 A HA -0.224 4.096 4.320 0.000 0.000 0.263 199 A C 0.466 178.008 177.584 -0.070 0.000 1.391 199 A CA 1.546 53.509 52.037 -0.123 0.000 0.866 199 A CB -2.474 16.442 19.000 -0.139 0.000 1.057 199 A HN 1.111 nan 8.150 nan 0.000 0.673 200 D N -2.905 117.490 120.400 -0.007 0.000 2.595 200 D HA 0.605 5.246 4.640 0.000 0.000 0.268 200 D C 1.359 177.690 176.300 0.051 0.000 1.181 200 D CA 0.617 54.627 54.000 0.017 0.000 1.085 200 D CB -0.407 40.409 40.800 0.028 0.000 1.186 200 D HN 0.772 nan 8.370 nan 0.000 0.621 201 Q N -1.019 118.815 119.800 0.056 0.000 2.197 201 Q HA -0.216 4.124 4.340 0.000 0.000 0.207 201 Q C 1.978 178.045 176.000 0.112 0.000 0.984 201 Q CA 2.429 58.276 55.803 0.073 0.000 0.869 201 Q CB -1.135 27.637 28.738 0.056 0.000 0.906 201 Q HN 0.560 nan 8.270 nan 0.000 0.426 202 Q N -0.136 119.734 119.800 0.117 0.000 2.403 202 Q HA 0.078 4.418 4.340 0.000 0.000 0.203 202 Q C 2.224 178.349 176.000 0.209 0.000 0.932 202 Q CA 0.839 56.731 55.803 0.149 0.000 0.945 202 Q CB 0.035 28.847 28.738 0.124 0.000 1.045 202 Q HN 0.883 nan 8.270 nan 0.000 0.511 203 S N -1.180 114.653 115.700 0.222 0.000 2.387 203 S HA -0.306 4.164 4.470 0.000 0.000 0.230 203 S C 1.806 176.719 174.600 0.521 0.000 1.035 203 S CA 1.659 60.038 58.200 0.299 0.000 1.014 203 S CB -0.509 62.764 63.200 0.123 0.000 0.836 203 S HN 0.669 nan 8.310 nan 0.000 0.466 204 H N 1.667 120.986 119.070 0.415 0.000 2.357 204 H HA 0.130 4.686 4.556 0.000 0.000 0.301 204 H C 2.423 177.878 175.328 0.211 0.000 1.082 204 H CA 2.165 58.374 56.048 0.268 0.000 1.342 204 H CB -0.621 29.211 29.762 0.117 0.000 1.389 204 H HN 0.399 nan 8.280 nan 0.000 0.511 205 L N -0.619 120.708 121.223 0.172 0.000 2.027 205 L HA -0.052 4.288 4.340 0.000 0.000 0.206 205 L C 2.719 179.625 176.870 0.060 0.000 1.074 205 L CA 2.368 57.248 54.840 0.067 0.000 0.745 205 L CB -1.822 40.307 42.059 0.118 0.000 0.898 205 L HN 0.541 nan 8.230 nan 0.000 0.433 206 S N -1.635 114.171 115.700 0.177 0.000 2.368 206 S HA -0.226 4.244 4.470 0.000 0.000 0.225 206 S C 2.143 176.902 174.600 0.264 0.000 1.030 206 S CA 1.710 60.066 58.200 0.260 0.000 0.999 206 S CB -0.606 62.788 63.200 0.322 0.000 0.844 206 S HN 0.731 nan 8.310 nan 0.000 0.459 207 F N 2.392 122.429 119.950 0.144 0.000 2.069 207 F HA -0.133 4.394 4.527 0.000 0.000 0.298 207 F C 2.079 177.869 175.800 -0.017 0.000 1.113 207 F CA 2.210 60.283 58.000 0.122 0.000 1.214 207 F CB -0.537 38.582 39.000 0.198 0.000 0.978 207 F HN 0.206 nan 8.300 nan 0.000 0.474 208 D N 0.133 120.539 120.400 0.011 0.000 2.149 208 D HA -0.235 4.405 4.640 0.000 0.000 0.198 208 D C 2.133 178.296 176.300 -0.228 0.000 0.990 208 D CA 1.650 55.568 54.000 -0.138 0.000 0.839 208 D CB -0.454 40.245 40.800 -0.168 0.000 0.948 208 D HN 0.555 nan 8.370 nan 0.000 0.460 209 E N -0.996 119.038 120.200 -0.277 0.000 2.112 209 E HA -0.100 4.250 4.350 0.000 0.000 0.190 209 E C 0.646 176.885 176.600 -0.602 0.000 0.979 209 E CA 0.618 56.706 56.400 -0.519 0.000 0.814 209 E CB 0.112 29.344 29.700 -0.780 0.000 0.762 209 E HN 0.169 nan 8.360 nan 0.000 0.460 210 F N 0.062 119.938 119.950 -0.124 0.000 2.735 210 F HA 0.170 4.697 4.527 0.000 0.000 0.304 210 F C 1.022 176.699 175.800 -0.206 0.000 1.119 210 F CA -0.390 57.536 58.000 -0.123 0.000 1.280 210 F CB 0.470 39.433 39.000 -0.062 0.000 0.994 210 F HN 0.064 nan 8.300 nan 0.000 0.520 211 L N 1.138 122.216 121.223 -0.241 0.000 2.093 211 L HA 0.010 4.350 4.340 0.000 0.000 0.208 211 L C 2.304 179.076 176.870 -0.162 0.000 1.085 211 L CA 1.998 56.608 54.840 -0.382 0.000 0.755 211 L CB -0.792 40.849 42.059 -0.698 0.000 0.904 211 L HN 0.104 nan 8.230 nan 0.000 0.435 212 A N -1.150 121.605 122.820 -0.109 0.000 1.898 212 A HA -0.122 4.198 4.320 0.000 0.000 0.216 212 A C 2.301 179.878 177.584 -0.011 0.000 1.181 212 A CA 1.828 53.833 52.037 -0.054 0.000 0.620 212 A CB -1.078 17.892 19.000 -0.049 0.000 0.819 212 A HN 0.280 nan 8.150 nan 0.000 0.442 213 V N -0.219 119.715 119.914 0.033 0.000 2.343 213 V HA -0.237 3.883 4.120 0.000 0.000 0.247 213 V C 3.038 179.144 176.094 0.020 0.000 1.051 213 V CA 1.913 64.245 62.300 0.052 0.000 1.036 213 V CB -0.974 30.927 31.823 0.131 0.000 0.654 213 V HN 0.624 nan 8.190 nan 0.000 0.451 214 A N -0.152 122.675 122.820 0.012 0.000 1.877 214 A HA -0.129 4.191 4.320 0.000 0.000 0.216 214 A C 2.428 180.015 177.584 0.005 0.000 1.186 214 A CA 2.097 54.137 52.037 0.005 0.000 0.620 214 A CB -0.880 18.121 19.000 0.001 0.000 0.822 214 A HN 0.580 nan 8.150 nan 0.000 0.443 215 A N -0.264 122.552 122.820 -0.007 0.000 1.933 215 A HA -0.184 4.136 4.320 0.000 0.000 0.218 215 A C 2.118 179.704 177.584 0.004 0.000 1.175 215 A CA 2.173 54.211 52.037 0.001 0.000 0.628 215 A CB -0.454 18.540 19.000 -0.010 0.000 0.814 215 A HN 0.595 nan 8.150 nan 0.000 0.444 216 K N -0.994 119.406 120.400 0.001 0.000 1.984 216 K HA -0.180 4.141 4.320 0.000 0.000 0.209 216 K C 2.250 178.852 176.600 0.004 0.000 1.046 216 K CA 1.548 57.836 56.287 0.002 0.000 0.934 216 K CB -0.190 32.312 32.500 0.003 0.000 0.717 216 K HN 0.345 nan 8.250 nan 0.000 0.438 217 Q N 0.397 120.200 119.800 0.004 0.000 2.124 217 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 217 Q C 2.320 178.324 176.000 0.007 0.000 0.977 217 Q CA 1.938 57.743 55.803 0.003 0.000 0.850 217 Q CB -0.274 28.463 28.738 -0.002 0.000 0.901 217 Q HN 0.517 nan 8.270 nan 0.000 0.429 218 S N -0.316 115.391 115.700 0.012 0.000 2.336 218 S HA -0.028 4.442 4.470 0.000 0.000 0.216 218 S C 2.264 176.875 174.600 0.018 0.000 1.032 218 S CA 1.147 59.361 58.200 0.024 0.000 0.973 218 S CB -0.420 62.798 63.200 0.030 0.000 0.888 218 S HN 0.168 nan 8.310 nan 0.000 0.455 219 S N 2.217 117.927 115.700 0.015 0.000 2.368 219 S HA 0.005 4.475 4.470 0.000 0.000 0.225 219 S C 1.805 176.411 174.600 0.010 0.000 1.030 219 S CA 1.248 59.456 58.200 0.014 0.000 0.999 219 S CB -0.779 62.426 63.200 0.009 0.000 0.844 219 S HN 0.448 nan 8.310 nan 0.000 0.459 220 L N 1.474 122.701 121.223 0.007 0.000 2.012 220 L HA -0.080 4.260 4.340 0.000 0.000 0.210 220 L C 2.188 179.062 176.870 0.006 0.000 1.073 220 L CA 1.807 56.650 54.840 0.005 0.000 0.748 220 L CB -0.550 41.511 42.059 0.003 0.000 0.891 220 L HN 0.215 nan 8.230 nan 0.000 0.431 221 M N -1.308 118.296 119.600 0.007 0.000 2.117 221 M HA -0.161 4.319 4.480 0.000 0.000 0.262 221 M C 2.283 178.587 176.300 0.008 0.000 1.065 221 M CA 1.572 56.876 55.300 0.007 0.000 1.114 221 M CB -0.941 31.663 32.600 0.008 0.000 1.361 221 M HN 0.202 nan 8.290 nan 0.000 0.408 222 V N 0.056 119.978 119.914 0.012 0.000 2.343 222 V HA -0.255 3.865 4.120 0.000 0.000 0.247 222 V C 2.124 178.225 176.094 0.010 0.000 1.051 222 V CA 1.694 64.002 62.300 0.013 0.000 1.036 222 V CB -0.734 31.101 31.823 0.021 0.000 0.654 222 V HN 0.465 nan 8.190 nan 0.000 0.451 223 E N 0.410 120.616 120.200 0.010 0.000 2.070 223 E HA -0.204 4.146 4.350 0.000 0.000 0.197 223 E C 2.364 178.970 176.600 0.009 0.000 1.004 223 E CA 1.883 58.289 56.400 0.010 0.000 0.805 223 E CB -0.253 29.452 29.700 0.009 0.000 0.744 223 E HN 0.587 nan 8.360 nan 0.000 0.451 224 S N 0.780 116.484 115.700 0.007 0.000 2.383 224 S HA -0.129 4.341 4.470 0.000 0.000 0.227 224 S C 1.892 176.494 174.600 0.002 0.000 1.026 224 S CA 0.630 58.834 58.200 0.006 0.000 0.981 224 S CB -0.207 62.995 63.200 0.004 0.000 0.818 224 S HN 0.120 nan 8.310 nan 0.000 0.472 225 L N 2.247 123.469 121.223 -0.001 0.000 2.017 225 L HA -0.012 4.328 4.340 0.000 0.000 0.208 225 L C 2.251 179.112 176.870 -0.015 0.000 1.073 225 L CA 1.528 56.364 54.840 -0.008 0.000 0.745 225 L CB -0.870 41.186 42.059 -0.006 0.000 0.894 225 L HN 0.131 nan 8.230 nan 0.000 0.432 226 V N -0.449 119.458 119.914 -0.011 0.000 2.287 226 V HA -0.331 3.789 4.120 0.000 0.000 0.248 226 V C 2.636 178.710 176.094 -0.033 0.000 1.053 226 V CA 1.898 64.184 62.300 -0.023 0.000 1.027 226 V CB -0.682 31.136 31.823 -0.009 0.000 0.646 226 V HN 0.565 nan 8.190 nan 0.000 0.447 227 Q N 0.694 120.494 119.800 -0.001 0.000 2.061 227 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 227 Q C 2.211 178.220 176.000 0.014 0.000 0.984 227 Q CA 2.281 58.103 55.803 0.033 0.000 0.846 227 Q CB -0.459 28.307 28.738 0.047 0.000 0.902 227 Q HN 0.615 nan 8.270 nan 0.000 0.421 228 K N -0.618 119.780 120.400 -0.004 0.000 2.057 228 K HA -0.101 4.219 4.320 0.000 0.000 0.207 228 K C 2.002 178.574 176.600 -0.048 0.000 1.049 228 K CA 1.309 57.588 56.287 -0.013 0.000 0.931 228 K CB -0.187 32.306 32.500 -0.011 0.000 0.714 228 K HN 0.290 nan 8.250 nan 0.000 0.440 229 L N 0.075 121.258 121.223 -0.067 0.000 2.141 229 L HA -0.119 4.221 4.340 0.000 0.000 0.209 229 L C 2.508 179.277 176.870 -0.168 0.000 1.094 229 L CA 1.109 55.893 54.840 -0.093 0.000 0.763 229 L CB -0.394 41.618 42.059 -0.078 0.000 0.908 229 L HN 0.286 nan 8.230 nan 0.000 0.437 230 A N -0.915 121.751 122.820 -0.255 0.000 1.935 230 A HA -0.110 4.210 4.320 0.000 0.000 0.214 230 A C 1.418 178.544 177.584 -0.763 0.000 1.178 230 A CA 1.118 52.821 52.037 -0.557 0.000 0.640 230 A CB -0.395 18.188 19.000 -0.695 0.000 0.825 230 A HN 0.538 nan 8.150 nan 0.000 0.447 231 H N -2.035 116.960 119.070 -0.126 0.000 2.916 231 H HA 0.444 5.000 4.556 0.000 0.000 0.262 231 H C 0.893 176.186 175.328 -0.060 0.000 1.178 231 H CA 0.063 56.044 56.048 -0.112 0.000 1.090 231 H CB 0.613 30.312 29.762 -0.105 0.000 1.657 231 H HN 0.750 nan 8.280 nan 0.000 0.601 232 G N 0.000 108.804 108.800 0.007 0.000 5.446 232 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 232 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 232 G CA 0.000 45.105 45.100 0.009 0.000 0.502 232 G HN 0.000 nan 8.290 nan 0.000 0.925