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 2qle_1_C DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPWPTLVTT FXXXVQCFSR YPDHMKRHDF FKSAMPEGYV QERTIFFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NYNSHNVYIM DATA SEQUENCE ADKQKNGIKV NFKIRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST DATA SEQUENCE QVALSKDPNE KRDHMVLLEF VTAAGITH 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 4.020 3.960 0.099 0.000 0.244 4 G C 0.000 175.004 174.900 0.173 0.000 0.946 4 G CA 0.000 45.141 45.100 0.069 0.000 0.502 5 E N 0.990 121.245 120.200 0.091 0.000 2.265 5 E HA 0.011 4.420 4.350 0.099 0.000 0.196 5 E C 1.899 178.601 176.600 0.171 0.000 0.996 5 E CA 1.798 58.281 56.400 0.138 0.000 0.832 5 E CB -0.294 29.414 29.700 0.013 0.000 0.756 5 E HN 0.450 nan 8.360 nan 0.000 0.491 6 E N 1.763 122.007 120.200 0.074 0.000 2.204 6 E HA -0.102 4.307 4.350 0.099 0.000 0.195 6 E C 2.006 178.602 176.600 -0.006 0.000 0.990 6 E CA 1.382 57.797 56.400 0.025 0.000 0.821 6 E CB -0.940 28.747 29.700 -0.022 0.000 0.750 6 E HN 0.451 nan 8.360 nan 0.000 0.477 7 L N -1.592 119.604 121.223 -0.045 0.000 2.551 7 L HA 0.111 4.511 4.340 0.099 0.000 0.228 7 L C 1.325 177.985 176.870 -0.350 0.000 1.153 7 L CA 0.559 55.223 54.840 -0.294 0.000 0.851 7 L CB 0.038 41.738 42.059 -0.598 0.000 0.959 7 L HN 0.290 nan 8.230 nan 0.000 0.451 8 F N -1.630 118.348 119.950 0.045 0.000 2.661 8 F HA 0.050 4.666 4.527 0.148 0.000 0.306 8 F C 2.237 178.093 175.800 0.092 0.000 1.094 8 F CA 0.168 58.226 58.000 0.097 0.000 1.254 8 F CB -0.220 38.804 39.000 0.039 0.000 1.040 8 F HN 0.002 nan 8.300 nan 0.000 0.562 9 T N -2.538 112.112 114.554 0.159 0.000 3.007 9 T HA 0.184 4.593 4.350 0.099 0.000 0.270 9 T C 1.209 175.974 174.700 0.109 0.000 1.107 9 T CA 0.885 63.050 62.100 0.109 0.000 1.118 9 T CB -0.260 68.644 68.868 0.060 0.000 0.889 9 T HN 0.212 nan 8.240 nan 0.000 0.506 10 G N 0.259 109.130 108.800 0.118 0.000 3.251 10 G HA2 0.572 4.592 3.960 0.099 0.000 0.248 10 G HA3 0.572 4.592 3.960 0.099 0.000 0.248 10 G C -1.128 173.867 174.900 0.159 0.000 1.320 10 G CA -0.770 44.403 45.100 0.122 0.000 0.982 10 G HN 0.198 nan 8.290 nan 0.000 0.575 11 V N -0.015 119.973 119.914 0.124 0.000 2.614 11 V HA 0.433 4.613 4.120 0.099 0.000 0.291 11 V C -0.104 176.052 176.094 0.102 0.000 1.049 11 V CA -0.192 62.174 62.300 0.109 0.000 1.038 11 V CB 1.117 32.973 31.823 0.055 0.000 0.980 11 V HN 0.401 nan 8.190 nan 0.000 0.481 12 V N 6.851 126.841 119.914 0.127 0.000 2.588 12 V HA 0.428 4.608 4.120 0.099 0.000 0.304 12 V C -2.453 173.672 176.094 0.051 0.000 1.042 12 V CA -1.933 60.457 62.300 0.150 0.000 0.877 12 V CB 2.212 34.245 31.823 0.350 0.000 0.996 12 V HN 0.728 nan 8.190 nan 0.000 0.425 13 P HA 0.457 nan 4.420 nan 0.000 0.275 13 P C -0.846 176.439 177.300 -0.026 0.000 1.228 13 P CA -0.054 63.031 63.100 -0.026 0.000 0.786 13 P CB 0.955 32.648 31.700 -0.012 0.000 0.927 14 I N 2.108 122.628 120.570 -0.083 0.000 2.608 14 I HA 0.382 4.611 4.170 0.099 0.000 0.295 14 I C -0.720 175.352 176.117 -0.074 0.000 1.049 14 I CA -1.041 60.220 61.300 -0.065 0.000 1.063 14 I CB 2.040 39.962 38.000 -0.131 0.000 1.248 14 I HN 0.088 nan 8.210 nan 0.000 0.424 15 L N 6.386 127.586 121.223 -0.037 0.000 2.381 15 L HA 0.698 5.097 4.340 0.099 0.000 0.268 15 L C -0.744 176.136 176.870 0.016 0.000 0.997 15 L CA -0.727 54.092 54.840 -0.035 0.000 0.818 15 L CB 2.093 44.142 42.059 -0.017 0.000 1.310 15 L HN 0.228 nan 8.230 nan 0.000 0.416 16 V N 1.694 121.628 119.914 0.034 0.000 2.876 16 V HA 0.762 4.941 4.120 0.099 0.000 0.312 16 V C -0.854 175.334 176.094 0.157 0.000 1.085 16 V CA -0.645 61.747 62.300 0.154 0.000 0.945 16 V CB 2.372 34.386 31.823 0.320 0.000 1.017 16 V HN 0.701 nan 8.190 nan 0.000 0.428 17 E N 3.363 123.673 120.200 0.184 0.000 2.291 17 E HA 0.651 5.060 4.350 0.099 0.000 0.276 17 E C -1.267 175.443 176.600 0.183 0.000 0.896 17 E CA -0.555 55.943 56.400 0.162 0.000 0.774 17 E CB 2.817 32.574 29.700 0.096 0.000 1.227 17 E HN 0.715 nan 8.360 nan 0.000 0.413 18 L N 1.663 123.009 121.223 0.206 0.000 2.386 18 L HA 0.710 5.109 4.340 0.099 0.000 0.271 18 L C -1.568 175.323 176.870 0.035 0.000 0.993 18 L CA -0.545 54.391 54.840 0.159 0.000 0.819 18 L CB 1.952 44.208 42.059 0.329 0.000 1.294 18 L HN 0.473 nan 8.230 nan 0.000 0.414 19 D N 3.635 123.987 120.400 -0.081 0.000 2.492 19 D HA 0.659 5.359 4.640 0.099 0.000 0.248 19 D C -0.385 175.678 176.300 -0.395 0.000 1.101 19 D CA -0.015 53.864 54.000 -0.200 0.000 0.840 19 D CB 2.185 42.914 40.800 -0.119 0.000 1.209 19 D HN 0.719 nan 8.370 nan 0.000 0.524 20 G N 0.620 108.920 108.800 -0.834 0.000 2.533 20 G HA2 0.529 4.549 3.960 0.099 0.000 0.304 20 G HA3 0.529 4.549 3.960 0.099 0.000 0.304 20 G C -1.449 172.947 174.900 -0.841 0.000 1.263 20 G CA -0.512 43.949 45.100 -1.065 0.000 0.964 20 G HN 0.293 nan 8.290 nan 0.000 0.479 21 D N -0.096 120.074 120.400 -0.383 0.000 2.763 21 D HA 0.335 5.035 4.640 0.099 0.000 0.235 21 D C -1.488 174.853 176.300 0.068 0.000 1.334 21 D CA -0.329 53.620 54.000 -0.085 0.000 0.950 21 D CB 2.121 42.883 40.800 -0.063 0.000 1.433 21 D HN 0.327 nan 8.370 nan 0.000 0.580 22 V N 4.678 124.721 119.914 0.215 0.000 2.376 22 V HA 0.391 4.570 4.120 0.099 0.000 0.287 22 V C -0.509 175.735 176.094 0.251 0.000 1.015 22 V CA -0.427 62.004 62.300 0.217 0.000 0.834 22 V CB 0.856 32.752 31.823 0.121 0.000 1.001 22 V HN 0.662 nan 8.190 nan 0.000 0.428 23 N N 5.118 123.951 118.700 0.222 0.000 2.705 23 N HA -0.189 4.610 4.740 0.099 0.000 0.255 23 N C 1.183 176.695 175.510 0.003 0.000 1.008 23 N CA 1.759 54.900 53.050 0.151 0.000 0.742 23 N CB -1.158 37.463 38.487 0.224 0.000 0.906 23 N HN 1.711 nan 8.380 nan 0.000 0.541 24 G N -1.428 107.382 108.800 0.017 0.000 2.205 24 G HA2 -0.389 3.631 3.960 0.099 0.000 0.269 24 G HA3 -0.389 3.631 3.960 0.099 0.000 0.269 24 G C -0.003 174.877 174.900 -0.033 0.000 0.977 24 G CA 0.902 45.981 45.100 -0.036 0.000 0.652 24 G HN 0.792 nan 8.290 nan 0.000 0.539 25 H N 1.096 120.206 119.070 0.066 0.000 2.846 25 H HA 0.415 5.030 4.556 0.099 0.000 0.278 25 H C 0.558 175.986 175.328 0.167 0.000 1.117 25 H CA -0.181 55.920 56.048 0.089 0.000 1.406 25 H CB 0.616 30.418 29.762 0.066 0.000 1.445 25 H HN 0.068 nan 8.280 nan 0.000 0.469 26 K N 4.421 124.959 120.400 0.230 0.000 2.172 26 K HA 0.292 4.671 4.320 0.099 0.000 0.276 26 K C -0.854 175.881 176.600 0.225 0.000 1.013 26 K CA -0.447 55.911 56.287 0.118 0.000 0.913 26 K CB 1.257 33.776 32.500 0.031 0.000 1.055 26 K HN 0.450 nan 8.250 nan 0.000 0.461 27 F N -2.295 117.650 119.950 -0.008 0.000 2.713 27 F HA 0.524 5.109 4.527 0.098 0.000 0.311 27 F C -0.858 174.946 175.800 0.007 0.000 1.141 27 F CA -1.052 56.944 58.000 -0.007 0.000 0.939 27 F CB 1.340 40.312 39.000 -0.046 0.000 1.325 27 F HN 0.171 nan 8.300 nan 0.000 0.453 28 S N 0.758 116.561 115.700 0.171 0.000 2.536 28 S HA 0.843 5.373 4.470 0.099 0.000 0.287 28 S C -1.479 173.277 174.600 0.260 0.000 1.101 28 S CA -0.684 57.581 58.200 0.109 0.000 0.950 28 S CB 2.165 65.408 63.200 0.071 0.000 1.056 28 S HN 0.629 nan 8.310 nan 0.000 0.481 29 V N 2.121 122.209 119.914 0.291 0.000 2.789 29 V HA 0.659 4.838 4.120 0.099 0.000 0.311 29 V C -0.437 175.825 176.094 0.281 0.000 1.073 29 V CA -0.540 61.981 62.300 0.368 0.000 0.921 29 V CB 2.357 34.513 31.823 0.554 0.000 1.009 29 V HN 0.828 nan 8.190 nan 0.000 0.426 30 S N 1.541 117.374 115.700 0.221 0.000 2.513 30 S HA 0.909 5.438 4.470 0.099 0.000 0.299 30 S C 0.040 174.674 174.600 0.056 0.000 1.087 30 S CA -0.320 57.958 58.200 0.131 0.000 1.012 30 S CB 1.940 65.183 63.200 0.072 0.000 1.044 30 S HN 1.167 nan 8.310 nan 0.000 0.485 31 G N 0.932 109.708 108.800 -0.040 0.000 2.672 31 G HA2 0.757 4.777 3.960 0.099 0.000 0.292 31 G HA3 0.757 4.777 3.960 0.099 0.000 0.292 31 G C -1.712 172.987 174.900 -0.335 0.000 1.375 31 G CA -0.738 44.131 45.100 -0.386 0.000 0.890 31 G HN 0.704 nan 8.290 nan 0.000 0.476 32 E N -0.950 118.975 120.200 -0.458 0.000 2.407 32 E HA 0.718 5.127 4.350 0.099 0.000 0.279 32 E C -0.269 176.132 176.600 -0.332 0.000 1.012 32 E CA -0.506 55.715 56.400 -0.300 0.000 0.800 32 E CB 1.720 31.302 29.700 -0.197 0.000 1.276 32 E HN 1.612 nan 8.360 nan 0.000 0.452 33 G N 1.133 109.786 108.800 -0.246 0.000 2.399 33 G HA2 0.375 4.395 3.960 0.099 0.000 0.256 33 G HA3 0.375 4.395 3.960 0.099 0.000 0.256 33 G C -1.622 173.153 174.900 -0.209 0.000 1.236 33 G CA -0.075 44.882 45.100 -0.238 0.000 0.914 33 G HN 0.899 nan 8.290 nan 0.000 0.482 34 E N -1.390 118.664 120.200 -0.243 0.000 2.423 34 E HA 0.624 5.034 4.350 0.099 0.000 0.280 34 E C -0.478 175.878 176.600 -0.407 0.000 1.030 34 E CA -0.749 55.495 56.400 -0.260 0.000 0.812 34 E CB 1.597 31.205 29.700 -0.154 0.000 1.313 34 E HN 1.363 nan 8.360 nan 0.000 0.456 35 G N 0.109 108.565 108.800 -0.573 0.000 2.533 35 G HA2 0.511 4.530 3.960 0.099 0.000 0.304 35 G HA3 0.511 4.530 3.960 0.099 0.000 0.304 35 G C -1.500 173.304 174.900 -0.160 0.000 1.263 35 G CA -0.454 44.181 45.100 -0.774 0.000 0.964 35 G HN 0.428 nan 8.290 nan 0.000 0.479 36 D N 0.419 120.871 120.400 0.085 0.000 2.429 36 D HA 0.405 5.104 4.640 0.099 0.000 0.255 36 D C 1.217 177.729 176.300 0.353 0.000 1.257 36 D CA -0.026 54.141 54.000 0.277 0.000 0.890 36 D CB 1.138 42.091 40.800 0.256 0.000 1.267 36 D HN 0.393 nan 8.370 nan 0.000 0.521 37 A N 1.537 124.641 122.820 0.474 0.000 2.032 37 A HA -0.165 4.214 4.320 0.099 0.000 0.221 37 A C 1.992 179.662 177.584 0.143 0.000 1.165 37 A CA 1.718 53.956 52.037 0.336 0.000 0.645 37 A CB -0.351 18.832 19.000 0.305 0.000 0.807 37 A HN 0.488 nan 8.150 nan 0.000 0.453 38 T N -1.401 113.176 114.554 0.039 0.000 2.849 38 T HA -0.164 4.246 4.350 0.099 0.000 0.270 38 T C 1.126 175.537 174.700 -0.481 0.000 1.066 38 T CA 1.847 63.790 62.100 -0.260 0.000 1.130 38 T CB -0.396 68.200 68.868 -0.453 0.000 0.864 38 T HN 0.732 nan 8.240 nan 0.000 0.481 39 Y N -0.406 119.992 120.300 0.162 0.000 2.481 39 Y HA 0.432 5.028 4.550 0.078 0.000 0.247 39 Y C 1.777 177.830 175.900 0.256 0.000 1.151 39 Y CA -0.371 57.850 58.100 0.202 0.000 1.238 39 Y CB 0.275 38.872 38.460 0.228 0.000 1.179 39 Y HN 0.209 nan 8.280 nan 0.000 0.524 40 G N 1.574 110.537 108.800 0.272 0.000 2.221 40 G HA2 -0.345 3.674 3.960 0.099 0.000 0.265 40 G HA3 -0.345 3.674 3.960 0.099 0.000 0.265 40 G C 0.049 175.057 174.900 0.180 0.000 1.041 40 G CA 0.330 45.572 45.100 0.236 0.000 0.807 40 G HN 0.350 nan 8.290 nan 0.000 0.502 41 K N -0.287 120.174 120.400 0.101 0.000 2.206 41 K HA 0.756 5.136 4.320 0.099 0.000 0.264 41 K C -0.095 176.381 176.600 -0.207 0.000 0.967 41 K CA -0.821 55.332 56.287 -0.224 0.000 0.844 41 K CB 0.655 33.023 32.500 -0.220 0.000 1.099 41 K HN 0.168 nan 8.250 nan 0.000 0.441 42 L N 2.720 123.776 121.223 -0.279 0.000 2.381 42 L HA 0.500 4.899 4.340 0.099 0.000 0.268 42 L C -0.666 176.058 176.870 -0.244 0.000 0.997 42 L CA -0.768 53.916 54.840 -0.259 0.000 0.818 42 L CB 2.424 44.381 42.059 -0.171 0.000 1.310 42 L HN 0.743 nan 8.230 nan 0.000 0.416 43 T N 1.032 115.447 114.554 -0.232 0.000 2.890 43 T HA 0.775 5.184 4.350 0.099 0.000 0.295 43 T C -0.784 173.791 174.700 -0.209 0.000 0.993 43 T CA -0.600 61.384 62.100 -0.194 0.000 0.979 43 T CB 0.864 69.624 68.868 -0.180 0.000 0.967 43 T HN 0.329 nan 8.240 nan 0.000 0.441 44 L N 2.009 123.115 121.223 -0.195 0.000 2.388 44 L HA 0.712 5.112 4.340 0.099 0.000 0.264 44 L C -0.480 176.139 176.870 -0.418 0.000 0.998 44 L CA -1.039 53.592 54.840 -0.349 0.000 0.817 44 L CB 2.816 44.689 42.059 -0.310 0.000 1.338 44 L HN 0.612 nan 8.230 nan 0.000 0.414 45 K N 1.763 121.772 120.400 -0.651 0.000 2.443 45 K HA 0.647 5.026 4.320 0.099 0.000 0.252 45 K C -1.864 174.260 176.600 -0.793 0.000 0.933 45 K CA -0.430 55.544 56.287 -0.522 0.000 0.792 45 K CB 1.474 33.791 32.500 -0.306 0.000 1.185 45 K HN 0.300 nan 8.250 nan 0.000 0.425 46 F N 4.310 124.109 119.950 -0.251 0.000 2.495 46 F HA 0.545 5.135 4.527 0.104 0.000 0.327 46 F C -0.068 175.648 175.800 -0.140 0.000 1.103 46 F CA -0.818 57.025 58.000 -0.262 0.000 0.949 46 F CB 1.510 40.240 39.000 -0.451 0.000 1.142 46 F HN 0.209 nan 8.300 nan 0.000 0.457 47 I N 2.376 123.062 120.570 0.193 0.000 2.466 47 I HA 0.245 4.475 4.170 0.099 0.000 0.289 47 I C -0.965 175.387 176.117 0.391 0.000 1.026 47 I CA -0.723 60.723 61.300 0.243 0.000 1.078 47 I CB 1.876 39.931 38.000 0.092 0.000 1.249 47 I HN 0.619 nan 8.210 nan 0.000 0.429 48 C N 5.321 124.929 119.300 0.514 0.000 2.442 48 C HA 0.214 4.734 4.460 0.099 0.000 0.362 48 C C 1.789 176.927 174.990 0.247 0.000 1.242 48 C CA -0.107 59.145 59.018 0.390 0.000 1.741 48 C CB -0.628 27.305 27.740 0.321 0.000 2.378 48 C HN 0.950 nan 8.230 nan 0.000 0.549 49 T N 0.733 115.405 114.554 0.198 0.000 3.129 49 T HA -0.033 4.377 4.350 0.099 0.000 0.251 49 T C 1.144 175.913 174.700 0.115 0.000 1.117 49 T CA 1.051 63.232 62.100 0.134 0.000 1.034 49 T CB -0.382 68.551 68.868 0.108 0.000 0.968 49 T HN 0.842 nan 8.240 nan 0.000 0.526 50 T N -1.982 112.653 114.554 0.134 0.000 3.069 50 T HA 0.613 5.022 4.350 0.099 0.000 0.252 50 T C 1.196 175.953 174.700 0.096 0.000 1.053 50 T CA 0.057 62.226 62.100 0.114 0.000 0.964 50 T CB 0.137 69.091 68.868 0.143 0.000 1.005 50 T HN 0.854 nan 8.240 nan 0.000 0.532 51 G N 0.950 109.806 108.800 0.094 0.000 2.295 51 G HA2 0.336 4.355 3.960 0.099 0.000 0.195 51 G HA3 0.336 4.355 3.960 0.099 0.000 0.195 51 G C -0.168 174.768 174.900 0.061 0.000 1.269 51 G CA -0.292 44.849 45.100 0.068 0.000 1.170 51 G HN 0.620 nan 8.290 nan 0.000 0.511 52 K N -0.702 119.709 120.400 0.019 0.000 2.230 52 K HA 0.698 5.078 4.320 0.099 0.000 0.253 52 K C 0.230 176.777 176.600 -0.087 0.000 1.008 52 K CA 0.648 56.921 56.287 -0.023 0.000 0.910 52 K CB 0.569 33.027 32.500 -0.071 0.000 0.994 52 K HN 1.890 nan 8.250 nan 0.000 0.495 53 L N 2.228 123.330 121.223 -0.202 0.000 2.295 53 L HA 0.441 4.841 4.340 0.099 0.000 0.285 53 L C -1.531 175.077 176.870 -0.436 0.000 1.035 53 L CA -1.756 52.808 54.840 -0.461 0.000 0.806 53 L CB 2.160 43.729 42.059 -0.817 0.000 1.214 53 L HN 0.577 nan 8.230 nan 0.000 0.426 54 P HA -0.009 nan 4.420 nan 0.000 0.245 54 P C -0.225 176.730 177.300 -0.576 0.000 1.212 54 P CA 0.556 63.379 63.100 -0.462 0.000 0.774 54 P CB 0.022 31.407 31.700 -0.525 0.000 0.999 55 V N -5.054 114.458 119.914 -0.671 0.000 3.126 55 V HA 0.726 4.906 4.120 0.099 0.000 0.314 55 V C -3.196 172.609 176.094 -0.481 0.000 1.138 55 V CA -3.314 58.564 62.300 -0.702 0.000 1.034 55 V CB 1.519 32.977 31.823 -0.608 0.000 1.075 55 V HN -0.345 nan 8.190 nan 0.000 0.442 56 P HA 0.252 nan 4.420 nan 0.000 0.275 56 P C -0.211 177.050 177.300 -0.066 0.000 1.227 56 P CA 0.139 63.190 63.100 -0.082 0.000 0.781 56 P CB 0.483 32.142 31.700 -0.068 0.000 0.906 57 W N 3.978 125.355 121.300 0.128 0.000 2.321 57 W HA -0.129 4.591 4.660 0.100 0.000 0.306 57 W C -0.694 175.925 176.519 0.166 0.000 1.217 57 W CA 1.439 58.890 57.345 0.176 0.000 1.257 57 W CB -2.215 27.433 29.460 0.314 0.000 1.145 57 W HN 0.540 nan 8.180 nan 0.000 0.509 58 P HA -0.153 nan 4.420 nan 0.000 0.220 58 P C 1.587 179.141 177.300 0.423 0.000 1.148 58 P CA 2.487 65.841 63.100 0.422 0.000 0.803 58 P CB -0.499 31.440 31.700 0.400 0.000 0.782 59 T N -3.914 110.733 114.554 0.154 0.000 3.113 59 T HA -0.001 4.409 4.350 0.099 0.000 0.263 59 T C 1.413 176.344 174.700 0.386 0.000 1.143 59 T CA 0.761 63.013 62.100 0.254 0.000 1.090 59 T CB -0.883 68.046 68.868 0.102 0.000 0.922 59 T HN 0.077 nan 8.240 nan 0.000 0.521 60 L N 0.187 121.513 121.223 0.171 0.000 2.640 60 L HA 0.259 4.659 4.340 0.099 0.000 0.230 60 L C 2.374 179.102 176.870 -0.238 0.000 1.123 60 L CA -0.121 54.620 54.840 -0.164 0.000 0.900 60 L CB -0.007 41.763 42.059 -0.482 0.000 1.146 60 L HN 0.125 nan 8.230 nan 0.000 0.484 61 V N 0.686 120.668 119.914 0.113 0.000 2.252 61 V HA -0.341 3.839 4.120 0.099 0.000 0.249 61 V C 2.789 178.928 176.094 0.075 0.000 1.056 61 V CA 2.814 65.162 62.300 0.079 0.000 1.022 61 V CB -0.918 30.848 31.823 -0.094 0.000 0.641 61 V HN 0.679 nan 8.190 nan 0.000 0.445 62 T N -3.158 111.515 114.554 0.198 0.000 2.833 62 T HA -0.209 4.201 4.350 0.099 0.000 0.269 62 T C 1.740 176.553 174.700 0.188 0.000 1.054 62 T CA 1.954 64.204 62.100 0.249 0.000 1.135 62 T CB -0.704 68.447 68.868 0.471 0.000 0.869 62 T HN 0.475 nan 8.240 nan 0.000 0.466 63 T N 1.467 116.055 114.554 0.057 0.000 2.777 63 T HA 0.150 4.560 4.350 0.099 0.000 0.266 63 T C 0.535 175.234 174.700 -0.002 0.000 1.040 63 T CA 0.638 62.714 62.100 -0.039 0.000 1.141 63 T CB -0.432 68.304 68.868 -0.220 0.000 0.868 63 T HN 0.307 nan 8.240 nan 0.000 0.444 69 Q N 0.434 120.203 119.800 -0.052 0.000 2.508 69 Q HA -0.101 4.299 4.340 0.099 0.000 0.214 69 Q C 2.058 177.734 176.000 -0.540 0.000 0.979 69 Q CA 1.758 57.278 55.803 -0.472 0.000 0.911 69 Q CB -0.119 27.993 28.738 -1.044 0.000 0.969 69 Q HN 1.124 nan 8.270 nan 0.000 0.504 70 C N -1.554 117.584 119.300 -0.270 0.000 2.466 70 C HA 0.027 4.547 4.460 0.099 0.000 0.283 70 C C 1.551 176.108 174.990 -0.721 0.000 1.472 70 C CA -0.371 58.393 59.018 -0.424 0.000 1.765 70 C CB -1.374 26.090 27.740 -0.459 0.000 1.724 70 C HN 0.247 nan 8.230 nan 0.000 0.560 71 F N 1.802 121.674 119.950 -0.131 0.000 2.765 71 F HA 0.223 4.762 4.527 0.021 0.000 0.302 71 F C 1.600 177.393 175.800 -0.011 0.000 1.111 71 F CA -0.041 57.939 58.000 -0.033 0.000 1.359 71 F CB -0.465 38.569 39.000 0.057 0.000 1.097 71 F HN 0.017 nan 8.300 nan 0.000 0.577 72 S N 1.016 116.756 115.700 0.067 0.000 2.563 72 S HA 0.054 4.584 4.470 0.099 0.000 0.284 72 S C 0.503 175.180 174.600 0.130 0.000 1.331 72 S CA -0.491 57.756 58.200 0.078 0.000 1.047 72 S CB 0.419 63.658 63.200 0.066 0.000 0.859 72 S HN 0.314 nan 8.310 nan 0.000 0.514 73 R N 1.980 122.522 120.500 0.069 0.000 2.234 73 R HA 0.221 4.621 4.340 0.099 0.000 0.324 73 R C -1.696 174.584 176.300 -0.033 0.000 1.054 73 R CA -0.219 55.918 56.100 0.061 0.000 0.912 73 R CB 0.227 30.556 30.300 0.048 0.000 1.030 73 R HN 0.560 nan 8.270 nan 0.000 0.455 74 Y N 6.028 126.292 120.300 -0.060 0.000 2.342 74 Y HA 0.340 4.946 4.550 0.094 0.000 0.338 74 Y C -1.821 174.005 175.900 -0.124 0.000 0.965 74 Y CA -2.459 55.578 58.100 -0.106 0.000 1.159 74 Y CB 1.598 39.994 38.460 -0.107 0.000 1.157 74 Y HN 0.643 nan 8.280 nan 0.000 0.486 75 P HA 0.041 nan 4.420 nan 0.000 0.268 75 P C 0.871 178.113 177.300 -0.096 0.000 1.208 75 P CA 0.996 64.038 63.100 -0.096 0.000 0.777 75 P CB 0.623 32.228 31.700 -0.158 0.000 0.875 76 D N 1.365 121.776 120.400 0.018 0.000 2.158 76 D HA -0.241 4.459 4.640 0.099 0.000 0.197 76 D C 1.274 177.587 176.300 0.022 0.000 0.995 76 D CA 1.713 55.732 54.000 0.032 0.000 0.846 76 D CB -1.190 39.647 40.800 0.060 0.000 0.941 76 D HN 0.721 nan 8.370 nan 0.000 0.456 77 H N -1.866 117.204 119.070 0.000 0.000 2.543 77 H HA 0.339 4.955 4.556 0.100 0.000 0.269 77 H C 1.256 176.593 175.328 0.016 0.000 1.005 77 H CA 0.312 56.358 56.048 -0.002 0.000 1.146 77 H CB -0.216 29.535 29.762 -0.018 0.000 1.353 77 H HN 0.442 nan 8.280 nan 0.000 0.595 78 M N -0.027 119.370 119.600 -0.339 0.000 2.347 78 M HA 0.130 4.669 4.480 0.099 0.000 0.324 78 M C 1.090 177.420 176.300 0.050 0.000 1.028 78 M CA -0.255 54.971 55.300 -0.124 0.000 0.988 78 M CB 0.762 33.206 32.600 -0.259 0.000 1.528 78 M HN -0.112 nan 8.290 nan 0.000 0.550 79 K N 1.728 122.109 120.400 -0.031 0.000 2.113 79 K HA -0.148 4.231 4.320 0.099 0.000 0.208 79 K C 1.798 178.289 176.600 -0.182 0.000 1.047 79 K CA 1.491 57.730 56.287 -0.081 0.000 0.928 79 K CB -0.418 32.041 32.500 -0.068 0.000 0.716 79 K HN 0.493 nan 8.250 nan 0.000 0.446 80 R N -0.432 119.928 120.500 -0.234 0.000 2.339 80 R HA -0.025 4.375 4.340 0.099 0.000 0.199 80 R C 0.573 176.553 176.300 -0.532 0.000 1.018 80 R CA 1.046 56.921 56.100 -0.375 0.000 1.036 80 R CB -0.273 29.792 30.300 -0.391 0.000 0.899 80 R HN 0.277 nan 8.270 nan 0.000 0.473 81 H N -0.061 118.895 119.070 -0.191 0.000 2.520 81 H HA 0.103 4.718 4.556 0.098 0.000 0.284 81 H C -0.483 174.638 175.328 -0.346 0.000 1.037 81 H CA -0.284 55.639 56.048 -0.209 0.000 1.168 81 H CB 0.375 29.976 29.762 -0.267 0.000 1.497 81 H HN 0.198 nan 8.280 nan 0.000 0.547 82 D N 0.906 120.981 120.400 -0.541 0.000 2.468 82 D HA -0.053 4.647 4.640 0.099 0.000 0.218 82 D C 0.904 176.963 176.300 -0.402 0.000 1.155 82 D CA -0.500 52.961 54.000 -0.898 0.000 0.924 82 D CB -0.210 39.946 40.800 -1.073 0.000 1.029 82 D HN 0.080 nan 8.370 nan 0.000 0.515 83 F N 3.868 123.542 119.950 -0.461 0.000 2.146 83 F HA -0.099 4.490 4.527 0.103 0.000 0.298 83 F C 1.277 176.843 175.800 -0.389 0.000 1.096 83 F CA 1.189 58.922 58.000 -0.445 0.000 1.275 83 F CB -0.235 38.402 39.000 -0.606 0.000 1.008 83 F HN 0.220 nan 8.300 nan 0.000 0.480 84 F N 1.278 121.123 119.950 -0.174 0.000 2.065 84 F HA -0.226 4.361 4.527 0.100 0.000 0.298 84 F C 2.411 178.072 175.800 -0.232 0.000 1.112 84 F CA 1.988 59.862 58.000 -0.211 0.000 1.212 84 F CB -1.159 37.814 39.000 -0.045 0.000 0.975 84 F HN -0.104 nan 8.300 nan 0.000 0.476 85 K N 0.125 120.430 120.400 -0.159 0.000 2.155 85 K HA -0.093 4.287 4.320 0.099 0.000 0.203 85 K C 2.322 178.849 176.600 -0.122 0.000 1.052 85 K CA 1.306 57.469 56.287 -0.207 0.000 0.948 85 K CB -0.379 31.929 32.500 -0.321 0.000 0.728 85 K HN 0.343 nan 8.250 nan 0.000 0.448 86 S N 1.066 116.618 115.700 -0.247 0.000 2.399 86 S HA -0.109 4.420 4.470 0.099 0.000 0.231 86 S C 2.114 176.582 174.600 -0.219 0.000 1.022 86 S CA 1.029 59.094 58.200 -0.226 0.000 0.983 86 S CB -0.154 62.891 63.200 -0.258 0.000 0.803 86 S HN 0.262 nan 8.310 nan 0.000 0.480 87 A N 1.065 123.688 122.820 -0.327 0.000 2.206 87 A HA 0.370 4.750 4.320 0.099 0.000 0.211 87 A C 0.994 178.573 177.584 -0.009 0.000 1.158 87 A CA 0.246 52.162 52.037 -0.201 0.000 0.761 87 A CB -0.395 18.446 19.000 -0.266 0.000 0.801 87 A HN 0.502 nan 8.150 nan 0.000 0.473 88 M N -0.017 119.618 119.600 0.059 0.000 2.288 88 M HA 0.232 4.772 4.480 0.099 0.000 0.334 88 M C -1.644 174.704 176.300 0.079 0.000 1.150 88 M CA -2.410 52.996 55.300 0.177 0.000 1.118 88 M CB 0.345 33.199 32.600 0.423 0.000 1.501 88 M HN -0.023 nan 8.290 nan 0.000 0.462 89 P HA 0.041 nan 4.420 nan 0.000 0.245 89 P C 0.387 177.790 177.300 0.172 0.000 1.203 89 P CA 0.785 63.986 63.100 0.167 0.000 0.792 89 P CB 0.326 31.999 31.700 -0.044 0.000 0.997 90 E N 0.517 120.766 120.200 0.083 0.000 2.204 90 E HA 0.135 4.544 4.350 0.099 0.000 0.195 90 E C 1.340 177.972 176.600 0.053 0.000 0.990 90 E CA 1.232 57.670 56.400 0.063 0.000 0.821 90 E CB -0.674 29.051 29.700 0.042 0.000 0.750 90 E HN 0.352 nan 8.360 nan 0.000 0.477 91 G N -0.598 108.230 108.800 0.046 0.000 2.631 91 G HA2 -0.067 3.953 3.960 0.099 0.000 0.504 91 G HA3 -0.067 3.953 3.960 0.099 0.000 0.504 91 G C -1.119 173.802 174.900 0.035 0.000 1.306 91 G CA -0.559 44.513 45.100 -0.046 0.000 0.897 91 G HN 0.250 nan 8.290 nan 0.000 0.520 92 Y N -3.064 117.302 120.300 0.110 0.000 2.581 92 Y HA 0.793 5.403 4.550 0.099 0.000 0.345 92 Y C -0.200 175.801 175.900 0.168 0.000 1.036 92 Y CA -1.711 56.490 58.100 0.167 0.000 1.042 92 Y CB 1.113 39.739 38.460 0.277 0.000 1.289 92 Y HN 0.742 nan 8.280 nan 0.000 0.471 93 V N 2.712 122.882 119.914 0.427 0.000 2.481 93 V HA 0.385 4.564 4.120 0.099 0.000 0.286 93 V C -0.568 175.760 176.094 0.391 0.000 1.042 93 V CA -0.506 61.976 62.300 0.303 0.000 0.928 93 V CB 1.328 33.269 31.823 0.196 0.000 0.986 93 V HN 0.846 nan 8.190 nan 0.000 0.462 94 Q N 3.919 123.928 119.800 0.349 0.000 2.339 94 Q HA 0.497 4.896 4.340 0.099 0.000 0.268 94 Q C -0.917 175.206 176.000 0.205 0.000 1.027 94 Q CA -0.470 55.520 55.803 0.313 0.000 0.759 94 Q CB 1.558 30.547 28.738 0.418 0.000 1.244 94 Q HN 0.800 nan 8.270 nan 0.000 0.464 95 E N 2.996 123.291 120.200 0.159 0.000 2.227 95 E HA 0.597 5.007 4.350 0.099 0.000 0.268 95 E C -0.953 175.711 176.600 0.107 0.000 0.907 95 E CA -0.808 55.661 56.400 0.115 0.000 0.786 95 E CB 1.909 31.663 29.700 0.092 0.000 1.191 95 E HN 0.469 nan 8.360 nan 0.000 0.411 96 R N 0.690 121.236 120.500 0.077 0.000 2.764 96 R HA 0.509 4.908 4.340 0.099 0.000 0.270 96 R C -1.208 175.090 176.300 -0.004 0.000 1.014 96 R CA -0.856 55.276 56.100 0.053 0.000 0.904 96 R CB 2.370 32.690 30.300 0.033 0.000 1.236 96 R HN 0.409 nan 8.270 nan 0.000 0.466 97 T N 2.044 116.577 114.554 -0.035 0.000 2.812 97 T HA 0.528 4.938 4.350 0.099 0.000 0.282 97 T C -0.158 174.343 174.700 -0.332 0.000 0.990 97 T CA -0.532 61.453 62.100 -0.192 0.000 0.960 97 T CB 1.052 69.780 68.868 -0.233 0.000 0.948 97 T HN 0.304 nan 8.240 nan 0.000 0.438 98 I N 3.582 123.857 120.570 -0.492 0.000 2.382 98 I HA 0.400 4.630 4.170 0.099 0.000 0.285 98 I C -0.940 174.731 176.117 -0.742 0.000 1.007 98 I CA -0.726 60.166 61.300 -0.681 0.000 1.142 98 I CB 0.894 38.439 38.000 -0.759 0.000 1.289 98 I HN 0.522 nan 8.210 nan 0.000 0.453 99 F N 5.769 125.508 119.950 -0.351 0.000 2.405 99 F HA 0.410 4.997 4.527 0.100 0.000 0.355 99 F C -0.077 175.500 175.800 -0.371 0.000 1.121 99 F CA -0.434 57.420 58.000 -0.242 0.000 1.112 99 F CB 0.751 39.695 39.000 -0.094 0.000 1.126 99 F HN 0.234 nan 8.300 nan 0.000 0.481 100 F N 2.156 122.110 119.950 0.008 0.000 2.390 100 F HA 0.237 4.823 4.527 0.098 0.000 0.361 100 F C 0.574 176.390 175.800 0.026 0.000 1.124 100 F CA -0.711 57.299 58.000 0.018 0.000 1.149 100 F CB 0.879 39.892 39.000 0.021 0.000 1.160 100 F HN 0.181 nan 8.300 nan 0.000 0.501 101 K N 2.724 123.219 120.400 0.159 0.000 2.530 101 K HA -0.073 4.307 4.320 0.099 0.000 0.280 101 K C 0.294 176.950 176.600 0.093 0.000 1.004 101 K CA 0.442 56.786 56.287 0.095 0.000 1.071 101 K CB -0.343 32.195 32.500 0.063 0.000 0.876 101 K HN 0.816 nan 8.250 nan 0.000 0.487 102 D N 0.885 121.314 120.400 0.048 0.000 3.059 102 D HA -0.169 4.531 4.640 0.099 0.000 0.220 102 D C -0.087 176.223 176.300 0.018 0.000 1.169 102 D CA 1.954 55.970 54.000 0.027 0.000 0.902 102 D CB -0.601 40.218 40.800 0.032 0.000 1.116 102 D HN 0.759 nan 8.370 nan 0.000 0.417 103 D N -2.328 118.076 120.400 0.007 0.000 3.057 103 D HA 0.539 5.239 4.640 0.099 0.000 0.328 103 D C 0.709 176.816 176.300 -0.322 0.000 1.317 103 D CA 0.252 54.199 54.000 -0.088 0.000 0.973 103 D CB 0.424 41.237 40.800 0.022 0.000 1.424 103 D HN -0.001 nan 8.370 nan 0.000 0.569 104 G N -0.664 107.538 108.800 -0.996 0.000 2.570 104 G HA2 0.440 4.460 3.960 0.099 0.000 0.276 104 G HA3 0.440 4.460 3.960 0.099 0.000 0.276 104 G C -0.340 173.997 174.900 -0.938 0.000 1.346 104 G CA -0.127 44.057 45.100 -1.527 0.000 1.034 104 G HN 0.654 nan 8.290 nan 0.000 0.512 105 N N -2.879 115.503 118.700 -0.530 0.000 2.262 105 N HA 0.457 5.256 4.740 0.099 0.000 0.295 105 N C -1.732 173.933 175.510 0.258 0.000 1.161 105 N CA -0.867 52.112 53.050 -0.118 0.000 0.767 105 N CB 1.501 39.749 38.487 -0.398 0.000 1.499 105 N HN 0.315 nan 8.380 nan 0.000 0.476 106 Y N 0.134 120.533 120.300 0.166 0.000 2.387 106 Y HA 0.525 5.135 4.550 0.099 0.000 0.330 106 Y C 0.096 175.961 175.900 -0.059 0.000 1.133 106 Y CA -0.960 57.216 58.100 0.128 0.000 1.152 106 Y CB 1.515 40.058 38.460 0.138 0.000 1.215 106 Y HN 0.417 nan 8.280 nan 0.000 0.466 107 K N 1.583 122.061 120.400 0.129 0.000 2.397 107 K HA 0.593 4.973 4.320 0.099 0.000 0.253 107 K C -0.801 175.812 176.600 0.020 0.000 0.932 107 K CA -0.723 55.579 56.287 0.025 0.000 0.795 107 K CB 2.264 34.766 32.500 0.004 0.000 1.159 107 K HN 0.768 nan 8.250 nan 0.000 0.424 108 T N -0.444 114.121 114.554 0.017 0.000 2.903 108 T HA 0.575 4.984 4.350 0.099 0.000 0.299 108 T C -0.861 173.862 174.700 0.039 0.000 1.093 108 T CA -1.048 61.060 62.100 0.014 0.000 1.002 108 T CB 2.142 71.018 68.868 0.014 0.000 1.127 108 T HN 0.637 nan 8.240 nan 0.000 0.488 109 R N 0.944 121.468 120.500 0.041 0.000 2.515 109 R HA 0.727 5.126 4.340 0.099 0.000 0.291 109 R C -1.552 174.792 176.300 0.074 0.000 1.046 109 R CA -0.569 55.570 56.100 0.065 0.000 0.914 109 R CB 1.430 31.762 30.300 0.052 0.000 1.191 109 R HN 1.072 nan 8.270 nan 0.000 0.435 110 A N 3.432 126.318 122.820 0.110 0.000 2.469 110 A HA 0.595 4.975 4.320 0.099 0.000 0.299 110 A C -1.303 176.352 177.584 0.119 0.000 1.098 110 A CA -0.771 51.333 52.037 0.111 0.000 0.737 110 A CB 1.869 20.952 19.000 0.138 0.000 1.312 110 A HN 0.780 nan 8.150 nan 0.000 0.414 111 E N 0.166 120.412 120.200 0.076 0.000 2.199 111 E HA 0.543 4.953 4.350 0.099 0.000 0.265 111 E C -1.532 175.048 176.600 -0.034 0.000 0.882 111 E CA -0.607 55.813 56.400 0.034 0.000 0.759 111 E CB 2.285 32.002 29.700 0.028 0.000 1.148 111 E HN 0.345 nan 8.360 nan 0.000 0.412 112 V N 4.432 124.234 119.914 -0.187 0.000 2.444 112 V HA 0.488 4.667 4.120 0.099 0.000 0.294 112 V C -0.368 175.508 176.094 -0.363 0.000 1.022 112 V CA -0.635 61.486 62.300 -0.299 0.000 0.850 112 V CB 1.060 32.579 31.823 -0.507 0.000 0.992 112 V HN 0.688 nan 8.190 nan 0.000 0.426 113 K N 3.207 123.474 120.400 -0.221 0.000 2.615 113 K HA 0.608 4.988 4.320 0.099 0.000 0.291 113 K C -1.594 174.918 176.600 -0.146 0.000 1.017 113 K CA -0.962 55.245 56.287 -0.133 0.000 0.882 113 K CB 1.422 33.899 32.500 -0.038 0.000 1.522 113 K HN 0.200 nan 8.250 nan 0.000 0.412 114 F N 1.309 121.245 119.950 -0.024 0.000 2.384 114 F HA 0.282 4.829 4.527 0.034 0.000 0.338 114 F C 0.076 175.868 175.800 -0.014 0.000 1.103 114 F CA 0.194 58.182 58.000 -0.020 0.000 1.157 114 F CB 1.396 40.371 39.000 -0.042 0.000 1.167 114 F HN 0.387 nan 8.300 nan 0.000 0.529 115 E N 2.190 122.484 120.200 0.157 0.000 2.325 115 E HA 0.442 4.851 4.350 0.099 0.000 0.248 115 E C 0.309 176.969 176.600 0.101 0.000 0.912 115 E CA -0.372 56.084 56.400 0.093 0.000 0.782 115 E CB 1.450 31.176 29.700 0.045 0.000 1.264 115 E HN 0.855 nan 8.360 nan 0.000 0.417 116 G N 3.690 112.544 108.800 0.090 0.000 2.569 116 G HA2 -0.350 3.669 3.960 0.099 0.000 0.259 116 G HA3 -0.350 3.669 3.960 0.099 0.000 0.259 116 G C 0.516 175.484 174.900 0.114 0.000 1.263 116 G CA 0.223 45.363 45.100 0.068 0.000 0.928 116 G HN 0.726 nan 8.290 nan 0.000 0.572 117 D N 0.696 121.148 120.400 0.086 0.000 2.352 117 D HA 0.098 4.798 4.640 0.099 0.000 0.232 117 D C 0.780 177.207 176.300 0.213 0.000 1.055 117 D CA 1.401 55.469 54.000 0.114 0.000 0.891 117 D CB -0.366 40.461 40.800 0.045 0.000 0.897 117 D HN 0.404 nan 8.370 nan 0.000 0.529 118 T N 1.680 116.344 114.554 0.184 0.000 2.859 118 T HA 0.263 4.672 4.350 0.099 0.000 0.281 118 T C -0.181 174.492 174.700 -0.044 0.000 1.005 118 T CA -0.841 61.318 62.100 0.098 0.000 1.025 118 T CB 2.172 71.060 68.868 0.033 0.000 0.977 118 T HN 0.046 nan 8.240 nan 0.000 0.458 119 L N 4.880 125.959 121.223 -0.239 0.000 2.315 119 L HA 0.467 4.866 4.340 0.099 0.000 0.283 119 L C -0.950 175.819 176.870 -0.169 0.000 1.089 119 L CA -0.122 54.408 54.840 -0.516 0.000 0.833 119 L CB 0.176 42.063 42.059 -0.287 0.000 1.170 119 L HN 0.406 nan 8.230 nan 0.000 0.442 120 V N 5.423 125.247 119.914 -0.151 0.000 2.459 120 V HA 0.370 4.549 4.120 0.099 0.000 0.295 120 V C -0.000 176.083 176.094 -0.017 0.000 1.029 120 V CA -0.863 61.410 62.300 -0.045 0.000 0.874 120 V CB 1.886 33.696 31.823 -0.022 0.000 0.985 120 V HN 0.767 nan 8.190 nan 0.000 0.438 121 N N 3.966 122.696 118.700 0.051 0.000 2.511 121 N HA 0.335 5.135 4.740 0.099 0.000 0.249 121 N C -0.631 174.947 175.510 0.112 0.000 0.971 121 N CA -0.423 52.682 53.050 0.091 0.000 0.938 121 N CB 0.943 39.534 38.487 0.173 0.000 1.131 121 N HN 0.639 nan 8.380 nan 0.000 0.505 122 R N 3.912 124.460 120.500 0.081 0.000 2.265 122 R HA 0.522 4.921 4.340 0.099 0.000 0.328 122 R C -0.698 175.652 176.300 0.083 0.000 0.969 122 R CA -0.495 55.654 56.100 0.081 0.000 0.832 122 R CB 0.549 30.880 30.300 0.052 0.000 1.139 122 R HN 0.542 nan 8.270 nan 0.000 0.457 123 I N 2.090 122.715 120.570 0.092 0.000 2.569 123 I HA 0.335 4.564 4.170 0.099 0.000 0.296 123 I C -0.236 175.892 176.117 0.018 0.000 1.028 123 I CA -0.661 60.679 61.300 0.068 0.000 1.082 123 I CB 2.273 40.327 38.000 0.089 0.000 1.264 123 I HN 0.416 nan 8.210 nan 0.000 0.429 124 E N 5.382 125.579 120.200 -0.005 0.000 2.187 124 E HA 0.644 5.054 4.350 0.099 0.000 0.268 124 E C -1.439 175.116 176.600 -0.073 0.000 0.896 124 E CA -0.787 55.584 56.400 -0.048 0.000 0.766 124 E CB 2.965 32.647 29.700 -0.030 0.000 1.142 124 E HN 0.410 nan 8.360 nan 0.000 0.408 125 L N 2.868 124.005 121.223 -0.143 0.000 2.381 125 L HA 0.614 5.014 4.340 0.099 0.000 0.268 125 L C -1.524 175.254 176.870 -0.152 0.000 0.997 125 L CA -0.729 54.013 54.840 -0.163 0.000 0.818 125 L CB 1.438 43.338 42.059 -0.266 0.000 1.310 125 L HN 0.255 nan 8.230 nan 0.000 0.416 126 K N 2.844 123.203 120.400 -0.068 0.000 2.471 126 K HA 0.753 5.133 4.320 0.099 0.000 0.252 126 K C -0.852 175.822 176.600 0.124 0.000 0.938 126 K CA -0.271 56.017 56.287 0.001 0.000 0.796 126 K CB 2.060 34.568 32.500 0.014 0.000 1.161 126 K HN 0.709 nan 8.250 nan 0.000 0.425 127 G N 4.138 113.071 108.800 0.222 0.000 2.448 127 G HA2 0.788 4.808 3.960 0.099 0.000 0.324 127 G HA3 0.788 4.808 3.960 0.099 0.000 0.324 127 G C -0.806 174.362 174.900 0.447 0.000 1.203 127 G CA -0.808 44.622 45.100 0.549 0.000 0.954 127 G HN 0.688 nan 8.290 nan 0.000 0.480 128 I N -2.144 118.667 120.570 0.402 0.000 3.181 128 I HA 0.617 4.847 4.170 0.099 0.000 0.311 128 I C -0.647 175.476 176.117 0.010 0.000 1.287 128 I CA -1.109 60.316 61.300 0.208 0.000 0.958 128 I CB 2.557 40.608 38.000 0.085 0.000 1.294 128 I HN 0.454 nan 8.210 nan 0.000 0.467 129 D N 0.414 120.817 120.400 0.006 0.000 3.076 129 D HA -0.189 4.511 4.640 0.099 0.000 0.218 129 D C -0.619 175.557 176.300 -0.207 0.000 1.156 129 D CA 1.210 55.150 54.000 -0.099 0.000 0.921 129 D CB -1.267 39.449 40.800 -0.140 0.000 1.113 129 D HN 0.435 nan 8.370 nan 0.000 0.418 130 F N 0.887 120.848 119.950 0.017 0.000 2.412 130 F HA 0.240 4.827 4.527 0.099 0.000 0.348 130 F C 1.491 177.282 175.800 -0.015 0.000 1.102 130 F CA -0.190 57.798 58.000 -0.019 0.000 1.196 130 F CB 0.689 39.661 39.000 -0.048 0.000 1.144 130 F HN -0.408 nan 8.300 nan 0.000 0.541 131 K N 2.109 122.592 120.400 0.138 0.000 2.379 131 K HA 0.200 4.580 4.320 0.099 0.000 0.284 131 K C 1.184 177.834 176.600 0.083 0.000 1.044 131 K CA 0.463 56.798 56.287 0.080 0.000 0.974 131 K CB 0.771 33.297 32.500 0.044 0.000 0.962 131 K HN 0.794 nan 8.250 nan 0.000 0.474 132 E N 2.421 122.663 120.200 0.069 0.000 2.265 132 E HA -0.168 4.241 4.350 0.099 0.000 0.196 132 E C 1.241 177.859 176.600 0.029 0.000 0.996 132 E CA 2.021 58.459 56.400 0.062 0.000 0.832 132 E CB -0.852 28.890 29.700 0.069 0.000 0.756 132 E HN 0.840 nan 8.360 nan 0.000 0.491 133 D N -0.704 119.709 120.400 0.022 0.000 2.535 133 D HA 0.483 5.183 4.640 0.099 0.000 0.229 133 D C 0.963 177.265 176.300 0.003 0.000 1.238 133 D CA 0.435 54.441 54.000 0.010 0.000 0.824 133 D CB 0.139 nan 40.800 nan 0.000 1.045 133 D HN 0.628 nan 8.370 nan 0.000 0.500 134 G N -0.126 108.677 108.800 0.005 0.000 2.553 134 G HA2 0.234 4.253 3.960 0.099 0.000 0.278 134 G HA3 0.234 4.253 3.960 0.099 0.000 0.278 134 G C 0.897 175.778 174.900 -0.032 0.000 1.349 134 G CA -0.046 45.057 45.100 0.004 0.000 1.037 134 G HN 0.184 nan 8.290 nan 0.000 0.508 135 N N -0.852 117.828 118.700 -0.034 0.000 2.309 135 N HA -0.091 4.709 4.740 0.099 0.000 0.182 135 N C 2.013 177.424 175.510 -0.164 0.000 1.018 135 N CA 0.701 53.712 53.050 -0.064 0.000 0.876 135 N CB -0.120 38.351 38.487 -0.028 0.000 0.972 135 N HN 0.341 nan 8.380 nan 0.000 0.434 136 I N 0.836 121.263 120.570 -0.237 0.000 2.315 136 I HA -0.073 4.156 4.170 0.099 0.000 0.233 136 I C 2.238 178.044 176.117 -0.519 0.000 1.067 136 I CA 0.612 61.637 61.300 -0.459 0.000 1.376 136 I CB -0.741 36.836 38.000 -0.705 0.000 1.143 136 I HN -0.032 nan 8.210 nan 0.000 0.421 137 L N 0.337 121.328 121.223 -0.388 0.000 2.187 137 L HA -0.124 4.275 4.340 0.099 0.000 0.213 137 L C 1.853 178.555 176.870 -0.279 0.000 1.100 137 L CA 1.259 55.883 54.840 -0.361 0.000 0.765 137 L CB -0.838 41.128 42.059 -0.154 0.000 0.904 137 L HN 0.446 nan 8.230 nan 0.000 0.437 138 G N -2.696 105.997 108.800 -0.177 0.000 3.448 138 G HA2 -0.003 4.017 3.960 0.099 0.000 0.261 138 G HA3 -0.003 4.017 3.960 0.099 0.000 0.261 138 G C 0.136 175.034 174.900 -0.003 0.000 1.173 138 G CA -0.373 44.694 45.100 -0.055 0.000 0.835 138 G HN 0.483 nan 8.290 nan 0.000 0.534 139 H N 0.114 119.111 119.070 -0.122 0.000 2.284 139 H HA -0.135 4.481 4.556 0.099 0.000 0.322 139 H C 0.615 175.909 175.328 -0.056 0.000 0.973 139 H CA 1.223 57.209 56.048 -0.104 0.000 1.076 139 H CB -0.665 29.037 29.762 -0.101 0.000 1.596 139 H HN 0.499 nan 8.280 nan 0.000 0.361 140 K N 0.877 121.286 120.400 0.015 0.000 2.414 140 K HA 0.276 4.656 4.320 0.099 0.000 0.204 140 K C 0.705 177.327 176.600 0.037 0.000 1.026 140 K CA -0.096 56.209 56.287 0.030 0.000 1.108 140 K CB 1.110 33.619 32.500 0.016 0.000 0.855 140 K HN 0.180 nan 8.250 nan 0.000 0.517 141 L N 1.591 122.834 121.223 0.033 0.000 2.350 141 L HA 0.247 4.646 4.340 0.099 0.000 0.275 141 L C 0.422 177.362 176.870 0.115 0.000 1.099 141 L CA -0.520 54.352 54.840 0.054 0.000 0.808 141 L CB 0.947 43.000 42.059 -0.010 0.000 1.149 141 L HN 0.089 nan 8.230 nan 0.000 0.442 142 E N 0.492 120.770 120.200 0.130 0.000 2.373 142 E HA 0.013 4.423 4.350 0.099 0.000 0.263 142 E C -1.047 175.697 176.600 0.240 0.000 1.073 142 E CA -0.303 56.196 56.400 0.165 0.000 0.894 142 E CB 0.774 30.553 29.700 0.132 0.000 1.008 142 E HN 0.320 nan 8.360 nan 0.000 0.420 143 Y N 4.430 124.801 120.300 0.119 0.000 2.667 143 Y HA 0.111 4.721 4.550 0.099 0.000 0.340 143 Y C -0.860 175.133 175.900 0.155 0.000 1.303 143 Y CA -0.217 57.971 58.100 0.146 0.000 1.769 143 Y CB -0.898 37.624 38.460 0.104 0.000 1.804 143 Y HN 0.454 nan 8.280 nan 0.000 0.451 144 N N 0.652 119.404 118.700 0.087 0.000 3.106 144 N HA 0.399 5.199 4.740 0.099 0.000 0.253 144 N C -2.293 173.333 175.510 0.193 0.000 1.506 144 N CA -1.022 52.081 53.050 0.088 0.000 0.876 144 N CB 1.380 39.931 38.487 0.106 0.000 1.452 144 N HN 0.097 nan 8.380 nan 0.000 0.542 145 Y N -0.997 119.329 120.300 0.043 0.000 2.558 145 Y HA 0.490 5.102 4.550 0.104 0.000 0.333 145 Y C -1.345 174.595 175.900 0.067 0.000 1.125 145 Y CA -0.749 57.405 58.100 0.091 0.000 1.039 145 Y CB 1.883 40.393 38.460 0.084 0.000 1.331 145 Y HN 0.602 nan 8.280 nan 0.000 0.456 146 N N 0.790 119.504 118.700 0.023 0.000 2.485 146 N HA 0.302 5.102 4.740 0.099 0.000 0.280 146 N C -1.089 174.393 175.510 -0.048 0.000 1.205 146 N CA -0.560 52.445 53.050 -0.075 0.000 0.959 146 N CB 1.862 40.163 38.487 -0.311 0.000 1.206 146 N HN 0.488 nan 8.380 nan 0.000 0.545 147 S N -0.506 115.092 115.700 -0.170 0.000 2.565 147 S HA 0.316 4.846 4.470 0.099 0.000 0.274 147 S C -0.932 173.498 174.600 -0.283 0.000 1.309 147 S CA -0.168 57.984 58.200 -0.080 0.000 1.043 147 S CB -0.007 63.163 63.200 -0.049 0.000 0.939 147 S HN 0.488 nan 8.310 nan 0.000 0.504 148 H N 1.950 121.044 119.070 0.042 0.000 2.946 148 H HA 0.454 5.069 4.556 0.098 0.000 0.365 148 H C -0.768 174.558 175.328 -0.003 0.000 1.197 148 H CA -0.789 55.268 56.048 0.015 0.000 1.131 148 H CB 1.302 31.069 29.762 0.008 0.000 1.849 148 H HN 0.682 nan 8.280 nan 0.000 0.555 149 N N 0.074 118.871 118.700 0.162 0.000 2.372 149 N HA 0.491 5.290 4.740 0.099 0.000 0.291 149 N C -1.459 174.113 175.510 0.103 0.000 1.024 149 N CA -0.597 52.516 53.050 0.105 0.000 0.873 149 N CB 2.147 40.681 38.487 0.079 0.000 1.206 149 N HN 0.055 nan 8.380 nan 0.000 0.486 150 V N 3.064 122.952 119.914 -0.043 0.000 2.409 150 V HA 0.295 4.474 4.120 0.099 0.000 0.291 150 V C -0.910 175.198 176.094 0.023 0.000 1.020 150 V CA -0.603 61.631 62.300 -0.109 0.000 0.848 150 V CB 0.496 32.057 31.823 -0.438 0.000 0.990 150 V HN 0.608 nan 8.190 nan 0.000 0.430 151 Y N 4.890 125.229 120.300 0.065 0.000 2.320 151 Y HA 0.618 5.229 4.550 0.101 0.000 0.334 151 Y C 0.260 176.163 175.900 0.005 0.000 1.055 151 Y CA -0.411 57.715 58.100 0.044 0.000 1.143 151 Y CB 1.557 40.044 38.460 0.044 0.000 1.193 151 Y HN 0.450 nan 8.280 nan 0.000 0.477 152 I N 4.442 124.989 120.570 -0.039 0.000 2.474 152 I HA 0.438 4.668 4.170 0.099 0.000 0.294 152 I C -0.563 175.525 176.117 -0.050 0.000 1.005 152 I CA -0.549 60.694 61.300 -0.095 0.000 1.113 152 I CB 1.689 39.493 38.000 -0.326 0.000 1.289 152 I HN 0.536 nan 8.210 nan 0.000 0.436 153 M N 3.831 123.425 119.600 -0.009 0.000 2.572 153 M HA 0.624 5.164 4.480 0.099 0.000 0.299 153 M C -0.640 175.645 176.300 -0.026 0.000 1.205 153 M CA -0.648 54.664 55.300 0.020 0.000 0.876 153 M CB 2.530 35.151 32.600 0.034 0.000 1.728 153 M HN 0.671 nan 8.290 nan 0.000 0.458 154 A N 1.106 123.924 122.820 -0.005 0.000 2.304 154 A HA 0.443 4.823 4.320 0.099 0.000 0.271 154 A C -0.748 176.806 177.584 -0.050 0.000 1.091 154 A CA -0.139 51.866 52.037 -0.054 0.000 0.812 154 A CB 0.328 19.326 19.000 -0.004 0.000 1.056 154 A HN 0.742 nan 8.150 nan 0.000 0.489 155 D N 0.631 120.982 120.400 -0.081 0.000 2.378 155 D HA 0.434 5.134 4.640 0.099 0.000 0.265 155 D C 1.050 177.326 176.300 -0.039 0.000 1.229 155 D CA 0.200 54.171 54.000 -0.048 0.000 0.914 155 D CB 0.631 41.396 40.800 -0.058 0.000 1.140 155 D HN 0.529 nan 8.370 nan 0.000 0.516 156 K N 1.657 122.048 120.400 -0.015 0.000 2.074 156 K HA -0.239 4.140 4.320 0.099 0.000 0.209 156 K C 2.148 178.749 176.600 0.002 0.000 1.048 156 K CA 2.673 58.959 56.287 -0.001 0.000 0.926 156 K CB -1.572 30.934 32.500 0.010 0.000 0.713 156 K HN 0.556 nan 8.250 nan 0.000 0.444 157 Q N -0.598 119.203 119.800 0.001 0.000 2.103 157 Q HA -0.222 4.178 4.340 0.099 0.000 0.213 157 Q C 2.445 178.449 176.000 0.007 0.000 1.008 157 Q CA 3.583 59.389 55.803 0.005 0.000 0.879 157 Q CB -1.447 nan 28.738 nan 0.000 0.946 157 Q HN 1.035 nan 8.270 nan 0.000 0.413 158 K N 0.132 120.533 120.400 0.000 0.000 2.493 158 K HA 0.384 4.763 4.320 0.099 0.000 0.207 158 K C 0.680 177.289 176.600 0.014 0.000 1.033 158 K CA 0.699 56.990 56.287 0.008 0.000 1.161 158 K CB -1.255 nan 32.500 nan 0.000 0.873 158 K HN 1.112 nan 8.250 nan 0.000 0.491 159 N N -0.951 117.758 118.700 0.015 0.000 2.710 159 N HA -0.155 4.644 4.740 0.099 0.000 0.249 159 N C 0.476 176.010 175.510 0.040 0.000 1.059 159 N CA 1.318 54.392 53.050 0.041 0.000 0.720 159 N CB -1.530 37.000 38.487 0.071 0.000 0.983 159 N HN 1.249 nan 8.380 nan 0.000 0.544 160 G N -1.126 107.620 108.800 -0.090 0.000 3.085 160 G HA2 0.793 4.812 3.960 0.099 0.000 0.264 160 G HA3 0.793 4.812 3.960 0.099 0.000 0.264 160 G C -0.408 174.189 174.900 -0.504 0.000 1.206 160 G CA -0.229 44.660 45.100 -0.353 0.000 0.809 160 G HN 1.023 nan 8.290 nan 0.000 0.592 161 I N -3.446 116.727 120.570 -0.662 0.000 3.042 161 I HA 0.860 5.090 4.170 0.099 0.000 0.310 161 I C -1.041 174.921 176.117 -0.259 0.000 1.117 161 I CA -1.216 59.801 61.300 -0.472 0.000 1.003 161 I CB 2.458 40.059 38.000 -0.665 0.000 1.228 161 I HN 0.266 nan 8.210 nan 0.000 0.443 162 K N 2.212 122.534 120.400 -0.129 0.000 2.397 162 K HA 0.766 5.146 4.320 0.099 0.000 0.253 162 K C -1.070 175.547 176.600 0.029 0.000 0.932 162 K CA -0.681 55.593 56.287 -0.022 0.000 0.795 162 K CB 2.326 34.834 32.500 0.013 0.000 1.159 162 K HN 0.518 nan 8.250 nan 0.000 0.424 163 V N 1.977 121.945 119.914 0.090 0.000 2.604 163 V HA 0.621 4.801 4.120 0.099 0.000 0.305 163 V C -0.668 175.534 176.094 0.180 0.000 1.043 163 V CA -0.981 61.422 62.300 0.171 0.000 0.888 163 V CB 1.942 33.908 31.823 0.239 0.000 0.995 163 V HN 0.919 nan 8.190 nan 0.000 0.429 164 N N 3.073 121.907 118.700 0.224 0.000 2.324 164 N HA 0.806 5.605 4.740 0.099 0.000 0.285 164 N C -1.276 174.380 175.510 0.242 0.000 1.076 164 N CA -0.497 52.588 53.050 0.059 0.000 0.864 164 N CB 2.112 40.563 38.487 -0.060 0.000 1.632 164 N HN 0.625 nan 8.380 nan 0.000 0.478 165 F N -0.333 119.532 119.950 -0.142 0.000 2.770 165 F HA 0.523 5.111 4.527 0.101 0.000 0.313 165 F C -1.522 174.165 175.800 -0.188 0.000 1.154 165 F CA -1.060 56.866 58.000 -0.124 0.000 0.923 165 F CB 1.171 40.119 39.000 -0.086 0.000 1.301 165 F HN 0.340 nan 8.300 nan 0.000 0.449 166 K N 2.651 123.034 120.400 -0.029 0.000 2.483 166 K HA 0.598 4.977 4.320 0.099 0.000 0.256 166 K C -1.542 175.005 176.600 -0.088 0.000 0.961 166 K CA -0.568 55.651 56.287 -0.113 0.000 0.873 166 K CB 0.933 33.398 32.500 -0.059 0.000 1.107 166 K HN 0.670 nan 8.250 nan 0.000 0.432 167 I N 4.160 124.574 120.570 -0.260 0.000 2.428 167 I HA 0.240 4.469 4.170 0.099 0.000 0.289 167 I C 0.249 176.206 176.117 -0.267 0.000 1.019 167 I CA -0.345 60.656 61.300 -0.498 0.000 1.351 167 I CB 1.239 38.883 38.000 -0.592 0.000 1.412 167 I HN 0.595 nan 8.210 nan 0.000 0.513 168 R N 5.610 126.093 120.500 -0.028 0.000 2.246 168 R HA 0.335 4.735 4.340 0.099 0.000 0.332 168 R C -0.703 175.490 176.300 -0.179 0.000 0.974 168 R CA -0.560 55.519 56.100 -0.035 0.000 0.837 168 R CB 0.844 31.177 30.300 0.055 0.000 1.145 168 R HN 0.470 nan 8.270 nan 0.000 0.467 169 H N 2.334 121.408 119.070 0.007 0.000 2.541 169 H HA 0.150 4.766 4.556 0.098 0.000 0.316 169 H C -0.290 175.050 175.328 0.019 0.000 1.043 169 H CA -0.711 55.328 56.048 -0.014 0.000 1.232 169 H CB 1.012 30.809 29.762 0.058 0.000 1.406 169 H HN 0.527 nan 8.280 nan 0.000 0.469 170 N N 3.533 122.307 118.700 0.124 0.000 2.454 170 N HA 0.051 4.851 4.740 0.099 0.000 0.260 170 N C 0.140 175.710 175.510 0.100 0.000 1.218 170 N CA 0.108 53.212 53.050 0.090 0.000 0.904 170 N CB 1.105 39.634 38.487 0.071 0.000 1.065 170 N HN 0.403 nan 8.380 nan 0.000 0.462 171 I N 1.536 122.154 120.570 0.079 0.000 2.566 171 I HA 0.012 4.242 4.170 0.099 0.000 0.303 171 I C 1.640 177.792 176.117 0.059 0.000 0.983 171 I CA -0.496 60.846 61.300 0.069 0.000 1.235 171 I CB 1.530 39.564 38.000 0.057 0.000 1.386 171 I HN 0.695 nan 8.210 nan 0.000 0.494 172 E N 2.167 122.401 120.200 0.056 0.000 2.209 172 E HA -0.274 4.136 4.350 0.099 0.000 0.196 172 E C 1.041 177.665 176.600 0.040 0.000 0.993 172 E CA 1.363 57.794 56.400 0.051 0.000 0.819 172 E CB -0.214 29.516 29.700 0.049 0.000 0.745 172 E HN 0.754 nan 8.360 nan 0.000 0.477 173 D N 0.319 120.740 120.400 0.036 0.000 2.378 173 D HA -0.030 4.669 4.640 0.099 0.000 0.227 173 D C 1.475 177.793 176.300 0.030 0.000 1.012 173 D CA 0.963 54.981 54.000 0.030 0.000 0.905 173 D CB 0.162 40.978 40.800 0.027 0.000 0.895 173 D HN 0.399 nan 8.370 nan 0.000 0.532 174 G N -0.690 108.131 108.800 0.035 0.000 2.234 174 G HA2 -0.292 3.728 3.960 0.099 0.000 0.235 174 G HA3 -0.292 3.728 3.960 0.099 0.000 0.235 174 G C 0.582 175.502 174.900 0.033 0.000 0.997 174 G CA 0.393 45.513 45.100 0.033 0.000 0.623 174 G HN 0.567 nan 8.290 nan 0.000 0.514 175 S N -1.166 114.555 115.700 0.035 0.000 2.632 175 S HA 0.566 5.095 4.470 0.099 0.000 0.254 175 S C 0.439 175.066 174.600 0.046 0.000 1.291 175 S CA 0.528 58.749 58.200 0.036 0.000 0.974 175 S CB 0.993 64.214 63.200 0.036 0.000 1.016 175 S HN 0.901 nan 8.310 nan 0.000 0.579 176 V N 1.750 121.694 119.914 0.049 0.000 2.604 176 V HA 0.439 4.619 4.120 0.099 0.000 0.305 176 V C -0.663 175.483 176.094 0.087 0.000 1.043 176 V CA -0.589 61.749 62.300 0.063 0.000 0.888 176 V CB 1.762 33.611 31.823 0.042 0.000 0.995 176 V HN 0.809 nan 8.190 nan 0.000 0.429 177 Q N 4.811 124.693 119.800 0.136 0.000 2.372 177 Q HA 0.486 4.886 4.340 0.099 0.000 0.259 177 Q C -1.321 174.808 176.000 0.215 0.000 0.993 177 Q CA -0.368 55.544 55.803 0.182 0.000 0.854 177 Q CB 1.123 29.990 28.738 0.214 0.000 1.231 177 Q HN 0.527 nan 8.270 nan 0.000 0.462 178 L N 2.553 123.863 121.223 0.145 0.000 2.395 178 L HA 0.726 5.125 4.340 0.099 0.000 0.269 178 L C -0.144 176.770 176.870 0.073 0.000 1.133 178 L CA -0.373 54.514 54.840 0.080 0.000 0.812 178 L CB 0.758 42.838 42.059 0.034 0.000 1.125 178 L HN 0.850 nan 8.230 nan 0.000 0.452 179 A N 1.805 124.600 122.820 -0.043 0.000 2.545 179 A HA 0.349 4.729 4.320 0.099 0.000 0.300 179 A C -0.585 176.908 177.584 -0.152 0.000 1.252 179 A CA -0.599 51.270 52.037 -0.279 0.000 0.753 179 A CB 0.306 19.176 19.000 -0.216 0.000 1.144 179 A HN 0.627 nan 8.150 nan 0.000 0.457 180 D N 1.720 122.031 120.400 -0.148 0.000 2.325 180 D HA 0.320 5.020 4.640 0.099 0.000 0.251 180 D C -0.460 175.699 176.300 -0.235 0.000 1.196 180 D CA 0.492 54.418 54.000 -0.124 0.000 0.866 180 D CB 0.275 41.074 40.800 -0.002 0.000 1.101 180 D HN 0.550 nan 8.370 nan 0.000 0.476 181 H N 2.701 121.337 119.070 -0.724 0.000 2.489 181 H HA 0.322 4.937 4.556 0.099 0.000 0.322 181 H C -0.727 174.071 175.328 -0.885 0.000 1.091 181 H CA -0.157 55.420 56.048 -0.785 0.000 1.291 181 H CB 0.570 29.515 29.762 -1.362 0.000 1.436 181 H HN 0.314 nan 8.280 nan 0.000 0.480 182 Y N 1.503 121.753 120.300 -0.084 0.000 2.326 182 Y HA 0.296 4.906 4.550 0.100 0.000 0.331 182 Y C 0.022 175.929 175.900 0.011 0.000 0.962 182 Y CA -0.611 57.488 58.100 -0.001 0.000 1.167 182 Y CB 1.567 40.065 38.460 0.063 0.000 1.148 182 Y HN 0.553 nan 8.280 nan 0.000 0.463 183 Q N 3.944 123.827 119.800 0.138 0.000 2.397 183 Q HA 0.577 4.976 4.340 0.099 0.000 0.275 183 Q C -1.705 174.366 176.000 0.118 0.000 1.090 183 Q CA -0.948 54.941 55.803 0.143 0.000 0.809 183 Q CB 2.495 31.354 28.738 0.203 0.000 1.362 183 Q HN 0.797 nan 8.270 nan 0.000 0.431 184 Q N 1.882 121.740 119.800 0.096 0.000 2.345 184 Q HA 0.612 5.012 4.340 0.099 0.000 0.275 184 Q C -1.636 174.386 176.000 0.037 0.000 1.063 184 Q CA -0.963 54.864 55.803 0.040 0.000 0.819 184 Q CB 1.905 30.665 28.738 0.036 0.000 1.356 184 Q HN 0.536 nan 8.270 nan 0.000 0.418 185 N N 0.883 119.545 118.700 -0.064 0.000 2.258 185 N HA 0.651 5.450 4.740 0.099 0.000 0.299 185 N C -1.642 173.829 175.510 -0.065 0.000 1.047 185 N CA -0.396 52.632 53.050 -0.037 0.000 0.814 185 N CB 2.465 40.828 38.487 -0.206 0.000 1.413 185 N HN 0.775 nan 8.380 nan 0.000 0.478 186 T N -1.642 113.016 114.554 0.173 0.000 2.933 186 T HA 0.629 5.039 4.350 0.099 0.000 0.305 186 T C -3.105 171.827 174.700 0.387 0.000 1.092 186 T CA -2.227 60.007 62.100 0.224 0.000 1.008 186 T CB 1.973 70.923 68.868 0.138 0.000 1.102 186 T HN 0.078 nan 8.240 nan 0.000 0.469 187 P HA 0.309 nan 4.420 nan 0.000 0.269 187 P C 0.567 177.984 177.300 0.195 0.000 1.209 187 P CA -0.402 62.875 63.100 0.295 0.000 0.776 187 P CB 0.655 32.475 31.700 0.201 0.000 0.876 188 I N 0.612 121.276 120.570 0.156 0.000 2.429 188 I HA 0.039 4.269 4.170 0.099 0.000 0.247 188 I C 1.661 177.824 176.117 0.077 0.000 1.099 188 I CA 0.854 62.218 61.300 0.107 0.000 1.422 188 I CB -0.626 37.423 38.000 0.083 0.000 1.112 188 I HN 0.439 nan 8.210 nan 0.000 0.430 189 G N 0.017 108.857 108.800 0.066 0.000 2.653 189 G HA2 -0.023 3.997 3.960 0.099 0.000 0.265 189 G HA3 -0.023 3.997 3.960 0.099 0.000 0.265 189 G C 0.012 174.938 174.900 0.043 0.000 1.237 189 G CA -0.097 45.031 45.100 0.046 0.000 0.946 189 G HN 0.164 nan 8.290 nan 0.000 0.522 190 D N -1.298 119.120 120.400 0.031 0.000 2.369 190 D HA 0.275 4.974 4.640 0.099 0.000 0.211 190 D C 1.459 177.772 176.300 0.021 0.000 1.077 190 D CA 0.220 54.237 54.000 0.028 0.000 0.842 190 D CB 0.660 41.474 40.800 0.023 0.000 0.947 190 D HN 0.704 nan 8.370 nan 0.000 0.509 191 G N 1.721 110.529 108.800 0.014 0.000 2.664 191 G HA2 0.371 4.390 3.960 0.099 0.000 0.242 191 G HA3 0.371 4.390 3.960 0.099 0.000 0.242 191 G C -2.259 172.643 174.900 0.002 0.000 1.225 191 G CA -0.712 44.389 45.100 0.003 0.000 0.849 191 G HN 0.147 nan 8.290 nan 0.000 0.581 192 P HA 0.379 nan 4.420 nan 0.000 0.272 192 P C -0.180 177.108 177.300 -0.020 0.000 1.223 192 P CA -0.372 62.725 63.100 -0.005 0.000 0.784 192 P CB 1.326 33.019 31.700 -0.011 0.000 0.923 193 V N -0.690 119.219 119.914 -0.009 0.000 3.130 193 V HA 0.557 4.736 4.120 0.099 0.000 0.310 193 V C -1.042 175.046 176.094 -0.009 0.000 1.158 193 V CA -1.164 61.112 62.300 -0.040 0.000 1.029 193 V CB 1.684 33.481 31.823 -0.044 0.000 1.057 193 V HN 0.224 nan 8.190 nan 0.000 0.436 194 L N 2.716 123.916 121.223 -0.039 0.000 2.292 194 L HA 0.546 4.946 4.340 0.099 0.000 0.284 194 L C -0.461 176.462 176.870 0.088 0.000 1.065 194 L CA -0.317 54.509 54.840 -0.024 0.000 0.806 194 L CB 1.241 43.234 42.059 -0.110 0.000 1.175 194 L HN 0.509 nan 8.230 nan 0.000 0.431 195 L N 5.622 126.885 121.223 0.067 0.000 2.296 195 L HA 0.553 4.953 4.340 0.099 0.000 0.286 195 L C -2.008 174.912 176.870 0.083 0.000 1.023 195 L CA -1.628 53.261 54.840 0.082 0.000 0.812 195 L CB 1.803 43.892 42.059 0.050 0.000 1.223 195 L HN 0.427 nan 8.230 nan 0.000 0.421 196 P HA 0.320 nan 4.420 nan 0.000 0.284 196 P C -1.329 176.162 177.300 0.319 0.000 1.287 196 P CA -0.676 62.602 63.100 0.298 0.000 0.824 196 P CB 1.375 33.298 31.700 0.371 0.000 1.180 197 D N 0.084 120.749 120.400 0.441 0.000 2.354 197 D HA 0.173 4.872 4.640 0.099 0.000 0.247 197 D C 0.194 176.642 176.300 0.246 0.000 1.138 197 D CA -0.026 54.126 54.000 0.253 0.000 0.958 197 D CB 0.051 40.992 40.800 0.234 0.000 1.144 197 D HN 0.213 nan 8.370 nan 0.000 0.458 198 N N 1.740 120.554 118.700 0.189 0.000 2.356 198 N HA 0.032 4.832 4.740 0.099 0.000 0.252 198 N C 0.195 175.833 175.510 0.213 0.000 1.241 198 N CA 0.678 53.832 53.050 0.173 0.000 0.861 198 N CB 0.151 38.729 38.487 0.153 0.000 1.075 198 N HN 0.499 nan 8.380 nan 0.000 0.461 199 H N -1.089 118.007 119.070 0.043 0.000 2.888 199 H HA 0.370 4.985 4.556 0.098 0.000 0.267 199 H C -1.357 173.928 175.328 -0.071 0.000 1.482 199 H CA -0.865 55.156 56.048 -0.044 0.000 1.165 199 H CB 0.614 30.282 29.762 -0.158 0.000 1.866 199 H HN 0.550 nan 8.280 nan 0.000 0.599 200 Y N -0.456 119.651 120.300 -0.322 0.000 2.615 200 Y HA 0.723 5.334 4.550 0.101 0.000 0.341 200 Y C -1.724 174.015 175.900 -0.268 0.000 1.089 200 Y CA -1.404 56.388 58.100 -0.513 0.000 1.049 200 Y CB 1.668 39.555 38.460 -0.955 0.000 1.296 200 Y HN 0.525 nan 8.280 nan 0.000 0.470 201 L N 2.534 123.661 121.223 -0.160 0.000 2.334 201 L HA 0.609 5.009 4.340 0.099 0.000 0.276 201 L C -0.346 176.500 176.870 -0.039 0.000 1.014 201 L CA -1.001 53.740 54.840 -0.166 0.000 0.815 201 L CB 2.166 44.143 42.059 -0.136 0.000 1.268 201 L HN 0.851 nan 8.230 nan 0.000 0.428 202 S N 1.416 117.095 115.700 -0.035 0.000 2.456 202 S HA 0.529 5.058 4.470 0.099 0.000 0.316 202 S C -0.544 174.071 174.600 0.026 0.000 1.089 202 S CA -0.408 57.822 58.200 0.051 0.000 1.101 202 S CB 1.386 64.639 63.200 0.089 0.000 0.995 202 S HN 0.678 nan 8.310 nan 0.000 0.468 203 T N 3.832 118.410 114.554 0.041 0.000 2.841 203 T HA 0.537 4.946 4.350 0.099 0.000 0.283 203 T C -1.298 173.466 174.700 0.108 0.000 1.000 203 T CA -0.559 61.577 62.100 0.061 0.000 0.977 203 T CB 1.307 70.183 68.868 0.014 0.000 0.979 203 T HN 0.776 nan 8.240 nan 0.000 0.446 204 Q N 2.585 122.462 119.800 0.129 0.000 2.333 204 Q HA 0.712 5.111 4.340 0.099 0.000 0.267 204 Q C -1.266 174.813 176.000 0.131 0.000 1.012 204 Q CA -1.043 54.845 55.803 0.142 0.000 0.824 204 Q CB 2.717 31.543 28.738 0.146 0.000 1.290 204 Q HN 0.465 nan 8.270 nan 0.000 0.449 205 V N 1.368 121.355 119.914 0.122 0.000 2.588 205 V HA 0.731 4.910 4.120 0.099 0.000 0.304 205 V C -0.864 175.261 176.094 0.052 0.000 1.042 205 V CA -0.675 61.639 62.300 0.024 0.000 0.877 205 V CB 1.815 33.538 31.823 -0.166 0.000 0.996 205 V HN 0.861 nan 8.190 nan 0.000 0.425 206 A N 6.373 129.206 122.820 0.022 0.000 2.287 206 A HA 0.849 5.229 4.320 0.099 0.000 0.317 206 A C -0.841 176.731 177.584 -0.020 0.000 1.220 206 A CA -0.457 51.597 52.037 0.028 0.000 0.835 206 A CB 0.574 19.600 19.000 0.043 0.000 1.180 206 A HN 0.775 nan 8.150 nan 0.000 0.500 207 L N 2.563 123.752 121.223 -0.056 0.000 2.322 207 L HA 0.731 5.131 4.340 0.099 0.000 0.279 207 L C 0.554 177.418 176.870 -0.010 0.000 1.036 207 L CA -0.290 54.452 54.840 -0.163 0.000 0.807 207 L CB 1.844 43.564 42.059 -0.564 0.000 1.226 207 L HN 0.967 nan 8.230 nan 0.000 0.433 208 S N 1.509 117.290 115.700 0.136 0.000 2.727 208 S HA 0.647 5.176 4.470 0.099 0.000 0.278 208 S C -1.426 173.309 174.600 0.226 0.000 1.186 208 S CA -1.129 57.215 58.200 0.239 0.000 0.836 208 S CB 2.437 65.704 63.200 0.111 0.000 1.186 208 S HN 0.364 nan 8.310 nan 0.000 0.499 209 K N 0.630 121.106 120.400 0.126 0.000 2.328 209 K HA 0.566 4.946 4.320 0.099 0.000 0.246 209 K C -1.735 174.967 176.600 0.170 0.000 0.955 209 K CA -0.512 55.835 56.287 0.100 0.000 0.817 209 K CB 1.747 34.209 32.500 -0.063 0.000 1.208 209 K HN 0.784 nan 8.250 nan 0.000 0.432 210 D N 2.555 123.159 120.400 0.340 0.000 2.329 210 D HA 0.219 4.918 4.640 0.099 0.000 0.232 210 D C -1.571 174.752 176.300 0.038 0.000 1.088 210 D CA -2.226 51.815 54.000 0.068 0.000 0.835 210 D CB 1.424 42.139 40.800 -0.140 0.000 1.078 210 D HN 0.054 nan 8.370 nan 0.000 0.495 211 P HA -0.104 nan 4.420 nan 0.000 0.218 211 P C 0.354 177.641 177.300 -0.021 0.000 1.149 211 P CA 0.724 63.828 63.100 0.007 0.000 0.817 211 P CB 0.294 31.994 31.700 0.001 0.000 0.785 212 N N 0.001 118.671 118.700 -0.051 0.000 2.571 212 N HA -0.062 4.738 4.740 0.099 0.000 0.189 212 N C 0.561 176.020 175.510 -0.085 0.000 1.154 212 N CA 0.476 53.490 53.050 -0.059 0.000 0.907 212 N CB -0.726 37.722 38.487 -0.065 0.000 0.977 212 N HN 0.299 nan 8.380 nan 0.000 0.449 213 E N 1.282 121.406 120.200 -0.125 0.000 2.152 213 E HA 0.131 4.540 4.350 0.099 0.000 0.285 213 E C 0.509 177.082 176.600 -0.044 0.000 1.043 213 E CA -0.244 56.039 56.400 -0.194 0.000 0.839 213 E CB 0.608 29.938 29.700 -0.617 0.000 1.069 213 E HN -0.148 nan 8.360 nan 0.000 0.399 214 K N 3.602 123.985 120.400 -0.028 0.000 2.284 214 K HA 0.139 4.519 4.320 0.099 0.000 0.198 214 K C 0.355 176.995 176.600 0.067 0.000 1.048 214 K CA 0.390 56.692 56.287 0.024 0.000 0.987 214 K CB 0.128 32.633 32.500 0.008 0.000 0.800 214 K HN 0.436 nan 8.250 nan 0.000 0.486 215 R N 1.679 122.220 120.500 0.068 0.000 2.637 215 R HA 0.056 4.456 4.340 0.099 0.000 0.269 215 R C 0.076 176.526 176.300 0.250 0.000 1.089 215 R CA -0.493 55.682 56.100 0.125 0.000 1.177 215 R CB 0.245 30.606 30.300 0.102 0.000 1.091 215 R HN -0.010 nan 8.270 nan 0.000 0.540 216 D N 1.430 121.988 120.400 0.263 0.000 2.424 216 D HA 0.023 4.722 4.640 0.099 0.000 0.244 216 D C -0.185 176.403 176.300 0.480 0.000 1.134 216 D CA 0.764 54.976 54.000 0.353 0.000 0.881 216 D CB 0.457 41.478 40.800 0.368 0.000 1.191 216 D HN 0.587 nan 8.370 nan 0.000 0.445 217 H N 0.934 120.021 119.070 0.029 0.000 2.863 217 H HA 0.460 5.075 4.556 0.099 0.000 0.274 217 H C -1.671 172.943 175.328 -1.189 0.000 1.457 217 H CA -1.025 54.691 56.048 -0.554 0.000 1.151 217 H CB 0.871 30.487 29.762 -0.244 0.000 1.844 217 H HN 0.445 nan 8.280 nan 0.000 0.562 218 M N 2.125 121.239 119.600 -0.811 0.000 2.322 218 M HA 0.437 4.976 4.480 0.099 0.000 0.285 218 M C -2.204 174.080 176.300 -0.028 0.000 1.119 218 M CA -0.702 54.316 55.300 -0.470 0.000 0.953 218 M CB 2.231 34.496 32.600 -0.558 0.000 1.701 218 M HN 0.390 nan 8.290 nan 0.000 0.479 219 V N 4.935 124.883 119.914 0.058 0.000 2.427 219 V HA 0.653 4.832 4.120 0.099 0.000 0.286 219 V C -1.049 175.072 176.094 0.045 0.000 1.034 219 V CA -0.681 61.642 62.300 0.040 0.000 0.893 219 V CB 1.692 33.539 31.823 0.041 0.000 0.982 219 V HN 0.743 nan 8.190 nan 0.000 0.452 220 L N 6.779 128.028 121.223 0.043 0.000 2.409 220 L HA 0.691 5.091 4.340 0.099 0.000 0.272 220 L C -1.219 175.642 176.870 -0.015 0.000 0.980 220 L CA -0.056 54.810 54.840 0.044 0.000 0.826 220 L CB 1.653 43.819 42.059 0.178 0.000 1.268 220 L HN 0.545 nan 8.230 nan 0.000 0.407 221 L N 4.482 125.680 121.223 -0.041 0.000 2.362 221 L HA 0.688 5.087 4.340 0.099 0.000 0.275 221 L C -0.604 176.210 176.870 -0.094 0.000 0.998 221 L CA -0.415 54.370 54.840 -0.092 0.000 0.820 221 L CB 2.081 44.091 42.059 -0.081 0.000 1.270 221 L HN 0.661 nan 8.230 nan 0.000 0.415 222 E N 2.038 122.140 120.200 -0.163 0.000 2.367 222 E HA 0.606 5.016 4.350 0.099 0.000 0.273 222 E C -1.874 174.601 176.600 -0.209 0.000 0.903 222 E CA -0.616 55.723 56.400 -0.102 0.000 0.764 222 E CB 2.132 31.799 29.700 -0.055 0.000 1.252 222 E HN 0.324 nan 8.360 nan 0.000 0.446 223 F N 2.579 122.540 119.950 0.019 0.000 2.518 223 F HA 0.546 5.137 4.527 0.107 0.000 0.323 223 F C -0.815 174.995 175.800 0.017 0.000 1.129 223 F CA -0.649 57.368 58.000 0.030 0.000 0.920 223 F CB 2.085 41.103 39.000 0.030 0.000 1.160 223 F HN 0.219 nan 8.300 nan 0.000 0.440 224 V N 3.305 123.345 119.914 0.210 0.000 2.808 224 V HA 0.818 4.998 4.120 0.099 0.000 0.308 224 V C -1.338 174.782 176.094 0.043 0.000 1.099 224 V CA -0.019 62.335 62.300 0.089 0.000 0.920 224 V CB 2.125 33.962 31.823 0.023 0.000 1.014 224 V HN 0.821 nan 8.190 nan 0.000 0.425 225 T N 4.880 119.414 114.554 -0.034 0.000 2.909 225 T HA 0.825 5.235 4.350 0.099 0.000 0.299 225 T C -0.225 174.315 174.700 -0.266 0.000 1.073 225 T CA 0.258 62.285 62.100 -0.122 0.000 0.999 225 T CB 1.584 70.403 68.868 -0.080 0.000 1.098 225 T HN 1.713 nan 8.240 nan 0.000 0.477 226 A N 2.174 124.709 122.820 -0.475 0.000 2.304 226 A HA 0.934 5.313 4.320 0.099 0.000 0.271 226 A C 0.348 177.610 177.584 -0.537 0.000 1.091 226 A CA 0.073 51.725 52.037 -0.641 0.000 0.812 226 A CB 0.096 18.279 19.000 -1.361 0.000 1.056 226 A HN 1.665 nan 8.150 nan 0.000 0.489 227 A N -1.222 121.202 122.820 -0.660 0.000 2.586 227 A HA 0.740 5.120 4.320 0.099 0.000 0.290 227 A C 0.424 177.556 177.584 -0.755 0.000 1.086 227 A CA 0.067 51.705 52.037 -0.664 0.000 0.665 227 A CB 0.240 18.847 19.000 -0.655 0.000 1.279 227 A HN 2.646 nan 8.150 nan 0.000 0.423 228 G N -1.175 107.421 108.800 -0.341 0.000 2.201 228 G HA2 -0.066 3.953 3.960 0.099 0.000 0.212 228 G HA3 -0.066 3.953 3.960 0.099 0.000 0.212 228 G C -0.153 174.741 174.900 -0.011 0.000 0.994 228 G CA 0.180 45.249 45.100 -0.051 0.000 0.644 228 G HN 1.142 nan 8.290 nan 0.000 0.508 229 I N 2.037 122.544 120.570 -0.105 0.000 2.439 229 I HA 0.366 4.596 4.170 0.099 0.000 0.285 229 I C 1.128 177.218 176.117 -0.045 0.000 1.021 229 I CA -0.214 60.983 61.300 -0.172 0.000 1.091 229 I CB 2.052 39.756 38.000 -0.493 0.000 1.242 229 I HN 0.082 nan 8.210 nan 0.000 0.439 230 T N 1.426 115.998 114.554 0.029 0.000 3.040 230 T HA 0.113 4.523 4.350 0.099 0.000 0.250 230 T C 0.623 175.372 174.700 0.082 0.000 1.058 230 T CA 0.121 62.266 62.100 0.074 0.000 0.988 230 T CB -0.354 68.552 68.868 0.063 0.000 0.993 230 T HN 0.596 nan 8.240 nan 0.000 0.519 231 H N 0.000 119.116 119.070 0.077 0.000 2.539 231 H HA 0.000 4.616 4.556 0.101 0.000 0.296 231 H CA 0.000 56.094 56.048 0.077 0.000 1.023 231 H CB 0.000 29.796 29.762 0.057 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496