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 3dpz_1_A DATA FIRST_RESID -2 DATA SEQUENCE DPMVSKGEEL FTGVVPILVE LDGDVNGHKF SVSGEGEGDA TYGKLTLKFI DATA SEQUENCE CTTGKLPVPW PTLVTTFXXX LMCFARYPDH MKQHDFFKSA MPEGYVQERT DATA SEQUENCE IFFKDDGNYK TRAEVKFEGD TLVNRIELKG IDFKEDGNIL GHKLEYNYNS DATA SEQUENCE HNVYIMADKQ KNGIKVNFKI RHNIEDGSVQ LADHYQQNTP IGDGPVLLPD DATA SEQUENCE NHYLSYQSAL SKDPNEKRDH MVLLEFVTAA GIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.281 176.300 -0.032 0.000 2.045 -2 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 -2 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 -1 P HA -0.167 nan 4.420 nan 0.000 0.217 -1 P C 1.554 178.837 177.300 -0.029 0.000 1.148 -1 P CA 1.043 64.128 63.100 -0.025 0.000 0.828 -1 P CB 0.221 31.909 31.700 -0.021 0.000 0.783 0 M N -0.766 118.814 119.600 -0.033 0.000 2.081 0 M HA -0.044 4.465 4.480 0.048 0.000 0.261 0 M C 1.396 177.668 176.300 -0.046 0.000 1.075 0 M CA 1.780 57.057 55.300 -0.038 0.000 1.133 0 M CB -1.271 31.305 32.600 -0.040 0.000 1.330 0 M HN -0.304 nan 8.290 nan 0.000 0.414 1 V N 1.311 121.192 119.914 -0.055 0.000 3.264 1 V HA -0.009 4.140 4.120 0.048 0.000 0.343 1 V C 1.127 177.191 176.094 -0.050 0.000 1.235 1 V CA 0.970 63.229 62.300 -0.069 0.000 1.439 1 V CB -1.482 30.287 31.823 -0.090 0.000 1.119 1 V HN 0.793 nan 8.190 nan 0.000 0.423 2 S N -0.293 115.384 115.700 -0.037 0.000 3.313 2 S HA 0.095 4.594 4.470 0.048 0.000 0.247 2 S C 1.858 176.446 174.600 -0.020 0.000 1.058 2 S CA 0.308 58.492 58.200 -0.026 0.000 0.794 2 S CB 0.048 63.232 63.200 -0.028 0.000 0.842 2 S HN 0.633 nan 8.310 nan 0.000 0.526 3 K N 1.248 121.632 120.400 -0.027 0.000 1.978 3 K HA -0.081 4.268 4.320 0.048 0.000 0.214 3 K C 1.973 178.560 176.600 -0.022 0.000 1.049 3 K CA 1.897 58.162 56.287 -0.036 0.000 0.939 3 K CB -1.212 31.264 32.500 -0.040 0.000 0.721 3 K HN 0.351 nan 8.250 nan 0.000 0.441 4 G N 1.751 110.557 108.800 0.010 0.000 2.586 4 G HA2 -0.339 3.650 3.960 0.048 0.000 0.218 4 G HA3 -0.339 3.650 3.960 0.048 0.000 0.218 4 G C 1.480 176.499 174.900 0.197 0.000 1.216 4 G CA 1.080 46.240 45.100 0.099 0.000 0.786 4 G HN 0.544 nan 8.290 nan 0.000 0.583 5 E N 0.447 120.707 120.200 0.100 0.000 2.086 5 E HA -0.238 4.141 4.350 0.048 0.000 0.200 5 E C 2.349 179.038 176.600 0.149 0.000 1.012 5 E CA 1.703 58.172 56.400 0.115 0.000 0.812 5 E CB -0.281 29.429 29.700 0.016 0.000 0.743 5 E HN 0.665 nan 8.360 nan 0.000 0.453 6 E N 0.075 120.311 120.200 0.059 0.000 2.209 6 E HA -0.158 4.221 4.350 0.048 0.000 0.196 6 E C 2.248 178.832 176.600 -0.027 0.000 0.993 6 E CA 0.580 56.987 56.400 0.012 0.000 0.819 6 E CB -0.074 29.608 29.700 -0.030 0.000 0.745 6 E HN 0.277 nan 8.360 nan 0.000 0.477 7 L N -0.386 120.792 121.223 -0.076 0.000 2.456 7 L HA -0.101 4.268 4.340 0.048 0.000 0.224 7 L C 0.834 177.431 176.870 -0.455 0.000 1.148 7 L CA 0.567 55.188 54.840 -0.365 0.000 0.825 7 L CB 0.037 41.703 42.059 -0.656 0.000 0.937 7 L HN 0.185 nan 8.230 nan 0.000 0.450 8 F N -2.100 117.881 119.950 0.053 0.000 2.683 8 F HA 0.058 4.612 4.527 0.047 0.000 0.306 8 F C 2.157 178.019 175.800 0.103 0.000 1.102 8 F CA 0.132 58.203 58.000 0.119 0.000 1.244 8 F CB -0.198 38.845 39.000 0.072 0.000 1.029 8 F HN -0.033 nan 8.300 nan 0.000 0.545 9 T N -2.587 112.063 114.554 0.161 0.000 2.995 9 T HA 0.195 4.574 4.350 0.048 0.000 0.269 9 T C 1.233 176.004 174.700 0.119 0.000 1.091 9 T CA 0.886 63.056 62.100 0.115 0.000 1.128 9 T CB -0.235 68.670 68.868 0.061 0.000 0.891 9 T HN 0.198 nan 8.240 nan 0.000 0.492 10 G N 0.405 109.281 108.800 0.125 0.000 3.075 10 G HA2 0.567 4.556 3.960 0.048 0.000 0.253 10 G HA3 0.567 4.556 3.960 0.048 0.000 0.253 10 G C -1.075 173.928 174.900 0.171 0.000 1.353 10 G CA -0.780 44.399 45.100 0.132 0.000 1.051 10 G HN 0.221 nan 8.290 nan 0.000 0.553 11 V N 0.205 120.198 119.914 0.132 0.000 2.508 11 V HA 0.352 4.500 4.120 0.048 0.000 0.281 11 V C -0.092 176.065 176.094 0.105 0.000 1.041 11 V CA -0.246 62.120 62.300 0.110 0.000 1.016 11 V CB 1.034 32.891 31.823 0.056 0.000 0.984 11 V HN 0.358 nan 8.190 nan 0.000 0.478 12 V N 7.918 127.912 119.914 0.134 0.000 2.409 12 V HA 0.385 4.533 4.120 0.048 0.000 0.291 12 V C -2.233 173.897 176.094 0.060 0.000 1.020 12 V CA -1.956 60.448 62.300 0.173 0.000 0.848 12 V CB 2.012 34.074 31.823 0.398 0.000 0.990 12 V HN 0.738 nan 8.190 nan 0.000 0.430 13 P HA 0.349 nan 4.420 nan 0.000 0.271 13 P C -0.825 176.471 177.300 -0.007 0.000 1.216 13 P CA 0.158 63.252 63.100 -0.010 0.000 0.776 13 P CB 0.826 32.528 31.700 0.004 0.000 0.881 14 I N 2.470 123.004 120.570 -0.060 0.000 2.608 14 I HA 0.401 4.600 4.170 0.048 0.000 0.295 14 I C -0.491 175.594 176.117 -0.053 0.000 1.049 14 I CA -1.074 60.202 61.300 -0.040 0.000 1.063 14 I CB 2.063 40.022 38.000 -0.068 0.000 1.248 14 I HN 0.109 nan 8.210 nan 0.000 0.424 15 L N 6.881 128.092 121.223 -0.021 0.000 2.362 15 L HA 0.725 5.094 4.340 0.048 0.000 0.275 15 L C -0.902 175.986 176.870 0.031 0.000 0.998 15 L CA -0.551 54.280 54.840 -0.015 0.000 0.820 15 L CB 1.936 43.992 42.059 -0.006 0.000 1.270 15 L HN 0.321 nan 8.230 nan 0.000 0.415 16 V N 3.890 123.835 119.914 0.052 0.000 2.735 16 V HA 0.703 4.852 4.120 0.048 0.000 0.310 16 V C -0.864 175.322 176.094 0.153 0.000 1.061 16 V CA -0.718 61.674 62.300 0.154 0.000 0.913 16 V CB 2.066 34.077 31.823 0.314 0.000 1.005 16 V HN 0.705 nan 8.190 nan 0.000 0.428 17 E N 3.881 124.182 120.200 0.169 0.000 2.275 17 E HA 0.606 4.985 4.350 0.048 0.000 0.270 17 E C -1.397 175.311 176.600 0.180 0.000 0.882 17 E CA -0.546 55.944 56.400 0.150 0.000 0.758 17 E CB 3.297 33.051 29.700 0.091 0.000 1.195 17 E HN 0.620 nan 8.360 nan 0.000 0.419 18 L N 1.985 123.325 121.223 0.196 0.000 2.438 18 L HA 0.481 4.850 4.340 0.048 0.000 0.270 18 L C -1.448 175.440 176.870 0.029 0.000 0.972 18 L CA -0.610 54.328 54.840 0.163 0.000 0.831 18 L CB 1.681 43.956 42.059 0.360 0.000 1.273 18 L HN 0.236 nan 8.230 nan 0.000 0.405 19 D N 3.606 123.961 120.400 -0.074 0.000 2.303 19 D HA 0.633 5.302 4.640 0.048 0.000 0.236 19 D C -0.293 175.780 176.300 -0.378 0.000 1.068 19 D CA 0.099 53.988 54.000 -0.186 0.000 0.830 19 D CB 2.156 42.888 40.800 -0.112 0.000 1.109 19 D HN 0.706 nan 8.370 nan 0.000 0.496 20 G N 1.078 109.424 108.800 -0.757 0.000 2.495 20 G HA2 0.480 4.468 3.960 0.048 0.000 0.318 20 G HA3 0.480 4.468 3.960 0.048 0.000 0.318 20 G C -1.282 173.046 174.900 -0.953 0.000 1.257 20 G CA -0.504 43.815 45.100 -1.301 0.000 0.962 20 G HN 0.273 nan 8.290 nan 0.000 0.483 21 D N 1.349 121.452 120.400 -0.495 0.000 2.478 21 D HA 0.345 5.014 4.640 0.048 0.000 0.240 21 D C -1.165 175.132 176.300 -0.004 0.000 1.364 21 D CA -0.257 53.647 54.000 -0.160 0.000 0.987 21 D CB 1.850 42.584 40.800 -0.110 0.000 1.328 21 D HN 0.173 nan 8.370 nan 0.000 0.584 22 V N 4.495 124.503 119.914 0.156 0.000 2.350 22 V HA 0.315 4.463 4.120 0.048 0.000 0.285 22 V C 0.282 176.512 176.094 0.226 0.000 1.014 22 V CA -0.839 61.552 62.300 0.152 0.000 0.831 22 V CB 1.059 32.881 31.823 -0.001 0.000 1.000 22 V HN 0.636 nan 8.190 nan 0.000 0.433 23 N N 4.104 122.939 118.700 0.225 0.000 2.721 23 N HA -0.217 4.552 4.740 0.048 0.000 0.249 23 N C 1.190 176.723 175.510 0.039 0.000 1.072 23 N CA 1.814 54.979 53.050 0.191 0.000 0.710 23 N CB -1.061 37.598 38.487 0.286 0.000 0.993 23 N HN 1.450 nan 8.380 nan 0.000 0.547 24 G N -1.967 106.838 108.800 0.008 0.000 2.176 24 G HA2 -0.325 3.663 3.960 0.048 0.000 0.253 24 G HA3 -0.325 3.663 3.960 0.048 0.000 0.253 24 G C -0.261 174.555 174.900 -0.140 0.000 0.979 24 G CA 0.328 45.376 45.100 -0.088 0.000 0.641 24 G HN 0.674 nan 8.290 nan 0.000 0.530 25 H N 1.405 120.503 119.070 0.048 0.000 2.864 25 H HA 0.371 4.957 4.556 0.049 0.000 0.281 25 H C 0.440 175.864 175.328 0.160 0.000 1.093 25 H CA 0.235 56.326 56.048 0.072 0.000 1.453 25 H CB 0.683 30.467 29.762 0.037 0.000 1.462 25 H HN 0.297 nan 8.280 nan 0.000 0.480 26 K N 3.527 124.051 120.400 0.205 0.000 2.110 26 K HA 0.436 4.785 4.320 0.048 0.000 0.263 26 K C -0.635 176.116 176.600 0.251 0.000 0.975 26 K CA -0.585 55.777 56.287 0.125 0.000 0.895 26 K CB 1.375 33.887 32.500 0.019 0.000 1.060 26 K HN 0.426 nan 8.250 nan 0.000 0.448 27 F N -2.423 117.514 119.950 -0.021 0.000 2.725 27 F HA 0.481 5.027 4.527 0.032 0.000 0.309 27 F C -1.291 174.507 175.800 -0.003 0.000 1.132 27 F CA -0.977 57.011 58.000 -0.020 0.000 0.957 27 F CB 1.162 40.127 39.000 -0.058 0.000 1.286 27 F HN 0.240 nan 8.300 nan 0.000 0.440 28 S N 1.133 116.939 115.700 0.176 0.000 2.526 28 S HA 0.869 5.367 4.470 0.048 0.000 0.293 28 S C -1.357 173.398 174.600 0.259 0.000 1.092 28 S CA -0.818 57.459 58.200 0.127 0.000 0.980 28 S CB 2.118 65.366 63.200 0.080 0.000 1.048 28 S HN 0.660 nan 8.310 nan 0.000 0.483 29 V N 2.043 122.123 119.914 0.276 0.000 2.638 29 V HA 0.557 4.706 4.120 0.048 0.000 0.306 29 V C -0.523 175.725 176.094 0.256 0.000 1.052 29 V CA -0.621 61.889 62.300 0.350 0.000 0.885 29 V CB 2.128 34.278 31.823 0.543 0.000 0.999 29 V HN 0.878 nan 8.190 nan 0.000 0.424 30 S N 2.481 118.304 115.700 0.205 0.000 2.451 30 S HA 0.818 5.317 4.470 0.048 0.000 0.301 30 S C 0.225 174.865 174.600 0.067 0.000 1.116 30 S CA -0.486 57.787 58.200 0.121 0.000 1.093 30 S CB 1.771 65.014 63.200 0.070 0.000 1.017 30 S HN 1.102 nan 8.310 nan 0.000 0.482 31 G N 1.742 110.541 108.800 -0.001 0.000 2.495 31 G HA2 0.682 4.670 3.960 0.048 0.000 0.318 31 G HA3 0.682 4.670 3.960 0.048 0.000 0.318 31 G C -1.358 173.374 174.900 -0.280 0.000 1.257 31 G CA -0.736 44.172 45.100 -0.319 0.000 0.962 31 G HN 0.618 nan 8.290 nan 0.000 0.483 32 E N 0.144 120.113 120.200 -0.385 0.000 2.340 32 E HA 0.739 5.117 4.350 0.048 0.000 0.273 32 E C 0.018 176.434 176.600 -0.307 0.000 0.891 32 E CA -0.909 55.332 56.400 -0.264 0.000 0.757 32 E CB 2.721 32.313 29.700 -0.181 0.000 1.231 32 E HN 0.864 nan 8.360 nan 0.000 0.439 33 G N 1.344 110.006 108.800 -0.229 0.000 2.485 33 G HA2 0.317 4.306 3.960 0.048 0.000 0.182 33 G HA3 0.317 4.306 3.960 0.048 0.000 0.182 33 G C -1.626 173.159 174.900 -0.193 0.000 1.172 33 G CA -0.502 44.466 45.100 -0.220 0.000 0.996 33 G HN 0.621 nan 8.290 nan 0.000 0.496 34 E N -1.180 118.882 120.200 -0.231 0.000 2.412 34 E HA 0.614 4.993 4.350 0.048 0.000 0.279 34 E C -0.666 175.684 176.600 -0.417 0.000 0.984 34 E CA -0.827 55.419 56.400 -0.256 0.000 0.788 34 E CB 1.793 31.399 29.700 -0.156 0.000 1.277 34 E HN 1.207 nan 8.360 nan 0.000 0.455 35 G N 0.480 108.916 108.800 -0.606 0.000 2.482 35 G HA2 0.465 4.454 3.960 0.048 0.000 0.317 35 G HA3 0.465 4.454 3.960 0.048 0.000 0.317 35 G C -1.507 173.256 174.900 -0.228 0.000 1.241 35 G CA -0.486 44.063 45.100 -0.918 0.000 0.967 35 G HN 0.436 nan 8.290 nan 0.000 0.482 36 D N 1.336 121.744 120.400 0.014 0.000 2.400 36 D HA 0.442 5.110 4.640 0.048 0.000 0.272 36 D C 1.225 177.729 176.300 0.339 0.000 1.220 36 D CA -0.136 54.013 54.000 0.249 0.000 0.897 36 D CB 1.137 42.078 40.800 0.235 0.000 1.134 36 D HN 0.369 nan 8.370 nan 0.000 0.507 37 A N 1.899 124.999 122.820 0.467 0.000 2.131 37 A HA -0.130 4.219 4.320 0.048 0.000 0.220 37 A C 2.002 179.664 177.584 0.130 0.000 1.158 37 A CA 1.492 53.728 52.037 0.333 0.000 0.665 37 A CB -0.324 18.864 19.000 0.314 0.000 0.795 37 A HN 0.502 nan 8.150 nan 0.000 0.460 38 T N -1.137 113.442 114.554 0.041 0.000 2.759 38 T HA -0.153 4.226 4.350 0.048 0.000 0.269 38 T C 0.940 175.305 174.700 -0.558 0.000 1.042 38 T CA 1.802 63.708 62.100 -0.323 0.000 1.140 38 T CB -0.390 68.168 68.868 -0.516 0.000 0.864 38 T HN 0.700 nan 8.240 nan 0.000 0.455 39 Y N -0.087 120.291 120.300 0.131 0.000 2.555 39 Y HA 0.470 5.046 4.550 0.045 0.000 0.259 39 Y C 1.623 177.634 175.900 0.185 0.000 1.179 39 Y CA -0.700 57.486 58.100 0.143 0.000 1.230 39 Y CB -0.124 38.434 38.460 0.164 0.000 1.146 39 Y HN 0.209 nan 8.280 nan 0.000 0.526 40 G N 1.599 110.527 108.800 0.214 0.000 2.283 40 G HA2 -0.371 3.617 3.960 0.048 0.000 0.280 40 G HA3 -0.371 3.617 3.960 0.048 0.000 0.280 40 G C 0.094 175.066 174.900 0.120 0.000 1.029 40 G CA 0.603 45.798 45.100 0.158 0.000 0.840 40 G HN 0.413 nan 8.290 nan 0.000 0.505 41 K N -0.418 120.029 120.400 0.078 0.000 2.274 41 K HA 0.741 5.089 4.320 0.048 0.000 0.262 41 K C -0.423 176.020 176.600 -0.260 0.000 0.961 41 K CA -0.989 55.150 56.287 -0.247 0.000 0.833 41 K CB 0.719 33.129 32.500 -0.150 0.000 1.102 41 K HN 0.071 nan 8.250 nan 0.000 0.436 42 L N 2.841 123.847 121.223 -0.361 0.000 2.386 42 L HA 0.462 4.831 4.340 0.048 0.000 0.271 42 L C -0.789 175.912 176.870 -0.282 0.000 0.993 42 L CA -0.385 54.270 54.840 -0.307 0.000 0.819 42 L CB 2.543 44.478 42.059 -0.208 0.000 1.294 42 L HN 0.640 nan 8.230 nan 0.000 0.414 43 T N 4.123 118.525 114.554 -0.252 0.000 2.847 43 T HA 0.736 5.115 4.350 0.048 0.000 0.291 43 T C -0.740 173.829 174.700 -0.218 0.000 0.998 43 T CA -0.348 61.628 62.100 -0.206 0.000 0.967 43 T CB 0.689 69.447 68.868 -0.184 0.000 0.954 43 T HN 0.264 nan 8.240 nan 0.000 0.441 44 L N 2.757 123.848 121.223 -0.219 0.000 2.422 44 L HA 0.631 5.000 4.340 0.048 0.000 0.264 44 L C -0.401 176.183 176.870 -0.477 0.000 0.984 44 L CA -0.987 53.616 54.840 -0.396 0.000 0.819 44 L CB 2.699 44.503 42.059 -0.424 0.000 1.330 44 L HN 0.362 nan 8.230 nan 0.000 0.410 45 K N 2.393 122.420 120.400 -0.622 0.000 2.376 45 K HA 0.594 4.943 4.320 0.048 0.000 0.257 45 K C -1.641 174.475 176.600 -0.805 0.000 0.939 45 K CA -0.462 55.509 56.287 -0.527 0.000 0.809 45 K CB 1.248 33.589 32.500 -0.266 0.000 1.121 45 K HN 0.265 nan 8.250 nan 0.000 0.425 46 F N 4.503 124.309 119.950 -0.240 0.000 2.422 46 F HA 0.515 5.122 4.527 0.135 0.000 0.333 46 F C 0.230 175.967 175.800 -0.105 0.000 1.095 46 F CA -0.798 57.054 58.000 -0.248 0.000 1.038 46 F CB 1.204 39.954 39.000 -0.416 0.000 1.156 46 F HN 0.212 nan 8.300 nan 0.000 0.483 47 I N 2.103 122.814 120.570 0.236 0.000 2.498 47 I HA 0.249 4.448 4.170 0.048 0.000 0.290 47 I C -1.011 175.363 176.117 0.429 0.000 1.032 47 I CA -0.787 60.689 61.300 0.292 0.000 1.073 47 I CB 1.956 40.037 38.000 0.135 0.000 1.251 47 I HN 0.566 nan 8.210 nan 0.000 0.426 48 C N 4.934 124.544 119.300 0.517 0.000 2.349 48 C HA 0.280 4.769 4.460 0.048 0.000 0.348 48 C C 1.726 176.861 174.990 0.242 0.000 1.223 48 C CA -0.040 59.204 59.018 0.376 0.000 1.746 48 C CB -0.597 27.320 27.740 0.295 0.000 2.360 48 C HN 0.972 nan 8.230 nan 0.000 0.533 49 T N 0.657 115.331 114.554 0.200 0.000 3.107 49 T HA -0.008 4.370 4.350 0.048 0.000 0.249 49 T C 1.150 175.917 174.700 0.112 0.000 1.096 49 T CA 0.968 63.150 62.100 0.137 0.000 1.012 49 T CB -0.299 68.637 68.868 0.113 0.000 0.977 49 T HN 0.823 nan 8.240 nan 0.000 0.527 50 T N -2.371 112.260 114.554 0.128 0.000 3.069 50 T HA 0.622 5.001 4.350 0.048 0.000 0.252 50 T C 1.330 176.085 174.700 0.092 0.000 1.053 50 T CA 0.211 62.374 62.100 0.106 0.000 0.964 50 T CB 0.294 69.237 68.868 0.127 0.000 1.005 50 T HN 0.831 nan 8.240 nan 0.000 0.532 51 G N 1.671 110.528 108.800 0.096 0.000 2.348 51 G HA2 -0.064 3.925 3.960 0.048 0.000 0.199 51 G HA3 -0.064 3.925 3.960 0.048 0.000 0.199 51 G C -1.089 173.853 174.900 0.070 0.000 1.235 51 G CA -0.572 44.574 45.100 0.076 0.000 1.264 51 G HN 0.529 nan 8.290 nan 0.000 0.543 52 K N 0.613 121.030 120.400 0.029 0.000 2.339 52 K HA 0.523 4.872 4.320 0.048 0.000 0.286 52 K C 0.125 176.669 176.600 -0.095 0.000 1.050 52 K CA -0.549 55.727 56.287 -0.018 0.000 0.956 52 K CB 0.696 33.172 32.500 -0.040 0.000 0.990 52 K HN 0.548 nan 8.250 nan 0.000 0.475 53 L N 8.202 129.311 121.223 -0.190 0.000 2.462 53 L HA 0.158 4.526 4.340 0.048 0.000 0.272 53 L C -1.749 174.865 176.870 -0.427 0.000 1.166 53 L CA -1.050 53.497 54.840 -0.489 0.000 0.880 53 L CB 0.899 42.442 42.059 -0.859 0.000 1.142 53 L HN 0.671 nan 8.230 nan 0.000 0.473 54 P HA 0.008 nan 4.420 nan 0.000 0.245 54 P C -0.299 176.640 177.300 -0.602 0.000 1.206 54 P CA 0.462 63.306 63.100 -0.426 0.000 0.781 54 P CB 0.091 31.555 31.700 -0.394 0.000 0.994 55 V N -4.935 114.552 119.914 -0.710 0.000 3.074 55 V HA 0.719 4.868 4.120 0.048 0.000 0.314 55 V C -3.140 172.663 176.094 -0.485 0.000 1.117 55 V CA -3.389 58.481 62.300 -0.717 0.000 1.014 55 V CB 1.355 32.808 31.823 -0.616 0.000 1.057 55 V HN -0.340 nan 8.190 nan 0.000 0.438 56 P HA 0.198 nan 4.420 nan 0.000 0.271 56 P C -0.140 177.142 177.300 -0.031 0.000 1.220 56 P CA 0.214 63.277 63.100 -0.061 0.000 0.768 56 P CB 0.362 32.029 31.700 -0.054 0.000 0.848 57 W N 4.583 125.956 121.300 0.122 0.000 2.321 57 W HA -0.149 4.508 4.660 -0.005 0.000 0.306 57 W C -0.625 175.977 176.519 0.138 0.000 1.217 57 W CA 1.481 58.924 57.345 0.164 0.000 1.257 57 W CB -2.452 27.196 29.460 0.313 0.000 1.145 57 W HN 0.538 nan 8.180 nan 0.000 0.509 58 P HA -0.239 nan 4.420 nan 0.000 0.217 58 P C 1.629 179.112 177.300 0.304 0.000 1.148 58 P CA 3.015 66.325 63.100 0.350 0.000 0.834 58 P CB -0.552 31.314 31.700 0.276 0.000 0.783 59 T N -3.570 111.028 114.554 0.073 0.000 2.962 59 T HA -0.070 4.308 4.350 0.048 0.000 0.270 59 T C 1.474 176.375 174.700 0.335 0.000 1.088 59 T CA 0.939 63.121 62.100 0.137 0.000 1.127 59 T CB -1.041 67.829 68.868 0.003 0.000 0.883 59 T HN 0.093 nan 8.240 nan 0.000 0.493 60 L N 0.574 121.883 121.223 0.144 0.000 2.607 60 L HA 0.253 4.622 4.340 0.048 0.000 0.228 60 L C 2.394 179.127 176.870 -0.228 0.000 1.123 60 L CA -0.215 54.516 54.840 -0.182 0.000 0.890 60 L CB -0.169 41.557 42.059 -0.555 0.000 1.103 60 L HN 0.110 nan 8.230 nan 0.000 0.468 61 V N 0.459 120.427 119.914 0.090 0.000 2.261 61 V HA -0.302 3.847 4.120 0.048 0.000 0.246 61 V C 2.781 178.896 176.094 0.037 0.000 1.047 61 V CA 2.721 65.050 62.300 0.047 0.000 1.015 61 V CB -0.856 30.872 31.823 -0.158 0.000 0.642 61 V HN 0.679 nan 8.190 nan 0.000 0.446 62 T N -3.185 111.445 114.554 0.127 0.000 2.833 62 T HA -0.193 4.186 4.350 0.048 0.000 0.269 62 T C 1.749 176.527 174.700 0.131 0.000 1.054 62 T CA 1.949 64.130 62.100 0.136 0.000 1.135 62 T CB -0.602 68.454 68.868 0.313 0.000 0.869 62 T HN 0.454 nan 8.240 nan 0.000 0.466 63 T N 1.296 115.876 114.554 0.043 0.000 2.770 63 T HA 0.218 4.597 4.350 0.048 0.000 0.263 63 T C 0.499 175.210 174.700 0.019 0.000 1.039 63 T CA 0.448 62.531 62.100 -0.027 0.000 1.142 63 T CB -0.365 68.389 68.868 -0.191 0.000 0.868 63 T HN 0.276 nan 8.240 nan 0.000 0.435 69 M N -0.619 118.968 119.600 -0.022 0.000 2.460 69 M HA -0.132 4.377 4.480 0.048 0.000 0.263 69 M C 2.300 178.294 176.300 -0.509 0.000 1.071 69 M CA 1.561 56.585 55.300 -0.461 0.000 1.096 69 M CB -0.370 31.494 32.600 -1.228 0.000 1.408 69 M HN 0.817 nan 8.290 nan 0.000 0.463 70 C N -0.932 118.222 119.300 -0.243 0.000 2.422 70 C HA -0.080 4.409 4.460 0.048 0.000 0.286 70 C C 1.878 176.424 174.990 -0.741 0.000 1.412 70 C CA -0.065 58.705 59.018 -0.414 0.000 1.786 70 C CB -1.976 25.524 27.740 -0.401 0.000 1.835 70 C HN 0.377 nan 8.230 nan 0.000 0.533 71 F N 1.919 121.793 119.950 -0.127 0.000 2.732 71 F HA 0.461 5.011 4.527 0.037 0.000 0.303 71 F C 1.725 177.489 175.800 -0.060 0.000 1.110 71 F CA -0.009 57.962 58.000 -0.048 0.000 1.355 71 F CB -0.670 38.359 39.000 0.048 0.000 1.081 71 F HN 0.220 nan 8.300 nan 0.000 0.565 72 A N 1.033 123.859 122.820 0.011 0.000 2.462 72 A HA 0.212 4.560 4.320 0.048 0.000 0.243 72 A C 0.745 178.360 177.584 0.052 0.000 1.076 72 A CA -0.474 51.547 52.037 -0.028 0.000 0.773 72 A CB 0.071 19.037 19.000 -0.055 0.000 1.010 72 A HN 0.354 nan 8.150 nan 0.000 0.493 73 R N 2.158 122.650 120.500 -0.013 0.000 2.343 73 R HA 0.187 4.556 4.340 0.048 0.000 0.326 73 R C -1.553 174.698 176.300 -0.082 0.000 1.055 73 R CA 0.115 56.212 56.100 -0.004 0.000 0.961 73 R CB -0.081 30.211 30.300 -0.012 0.000 0.978 73 R HN 0.658 nan 8.270 nan 0.000 0.443 74 Y N 6.623 126.875 120.300 -0.079 0.000 2.383 74 Y HA 0.259 4.836 4.550 0.045 0.000 0.344 74 Y C -1.643 174.177 175.900 -0.133 0.000 0.986 74 Y CA -2.339 55.697 58.100 -0.107 0.000 1.175 74 Y CB 1.099 39.501 38.460 -0.098 0.000 1.152 74 Y HN 0.606 nan 8.280 nan 0.000 0.511 75 P HA -0.119 nan 4.420 nan 0.000 0.264 75 P C 0.569 177.805 177.300 -0.107 0.000 1.179 75 P CA 0.458 63.478 63.100 -0.133 0.000 0.763 75 P CB 0.794 32.295 31.700 -0.331 0.000 0.806 76 D N 2.061 122.450 120.400 -0.019 0.000 2.170 76 D HA -0.286 4.383 4.640 0.048 0.000 0.193 76 D C 1.536 177.834 176.300 -0.003 0.000 1.004 76 D CA 1.476 55.476 54.000 0.000 0.000 0.860 76 D CB -0.212 40.606 40.800 0.031 0.000 0.931 76 D HN 0.604 nan 8.370 nan 0.000 0.448 77 H N -0.774 118.304 119.070 0.013 0.000 2.545 77 H HA -0.010 4.576 4.556 0.049 0.000 0.282 77 H C 1.162 176.509 175.328 0.032 0.000 1.020 77 H CA 0.706 56.763 56.048 0.015 0.000 1.243 77 H CB -0.234 29.538 29.762 0.017 0.000 1.377 77 H HN 0.339 nan 8.280 nan 0.000 0.581 78 M N 0.373 119.803 119.600 -0.283 0.000 2.412 78 M HA 0.154 4.663 4.480 0.048 0.000 0.315 78 M C 1.314 177.580 176.300 -0.057 0.000 1.092 78 M CA -0.130 55.112 55.300 -0.097 0.000 0.974 78 M CB 0.743 33.264 32.600 -0.132 0.000 1.437 78 M HN 0.017 nan 8.290 nan 0.000 0.524 79 K N 0.713 121.049 120.400 -0.107 0.000 2.280 79 K HA -0.141 4.208 4.320 0.048 0.000 0.202 79 K C 1.425 177.876 176.600 -0.248 0.000 1.047 79 K CA 1.103 57.303 56.287 -0.145 0.000 0.942 79 K CB -0.011 32.431 32.500 -0.096 0.000 0.739 79 K HN 0.518 nan 8.250 nan 0.000 0.457 80 Q N -0.312 119.294 119.800 -0.323 0.000 2.437 80 Q HA -0.098 4.271 4.340 0.048 0.000 0.210 80 Q C 1.003 176.725 176.000 -0.465 0.000 0.972 80 Q CA 0.705 56.272 55.803 -0.393 0.000 0.903 80 Q CB 0.129 28.622 28.738 -0.409 0.000 0.967 80 Q HN 0.441 nan 8.270 nan 0.000 0.486 81 H N -0.516 118.437 119.070 -0.195 0.000 2.551 81 H HA 0.078 4.663 4.556 0.047 0.000 0.271 81 H C -0.018 175.086 175.328 -0.373 0.000 0.984 81 H CA 0.199 56.101 56.048 -0.243 0.000 1.164 81 H CB 0.378 29.935 29.762 -0.341 0.000 1.437 81 H HN 0.095 nan 8.280 nan 0.000 0.550 82 D N 0.893 120.959 120.400 -0.556 0.000 2.517 82 D HA -0.056 4.613 4.640 0.048 0.000 0.220 82 D C 1.073 177.139 176.300 -0.391 0.000 1.158 82 D CA -0.425 53.055 54.000 -0.867 0.000 0.992 82 D CB -0.452 39.674 40.800 -1.123 0.000 1.058 82 D HN 0.062 nan 8.370 nan 0.000 0.516 83 F N 3.190 122.859 119.950 -0.469 0.000 2.095 83 F HA -0.197 4.356 4.527 0.043 0.000 0.298 83 F C 1.265 176.808 175.800 -0.428 0.000 1.104 83 F CA 1.464 59.172 58.000 -0.485 0.000 1.232 83 F CB -0.225 38.381 39.000 -0.655 0.000 0.987 83 F HN 0.198 nan 8.300 nan 0.000 0.475 84 F N 1.129 120.956 119.950 -0.204 0.000 2.065 84 F HA -0.205 4.361 4.527 0.064 0.000 0.298 84 F C 2.440 178.119 175.800 -0.202 0.000 1.112 84 F CA 1.973 59.826 58.000 -0.245 0.000 1.212 84 F CB -1.165 37.772 39.000 -0.104 0.000 0.975 84 F HN -0.114 nan 8.300 nan 0.000 0.476 85 K N 0.045 120.375 120.400 -0.116 0.000 2.103 85 K HA -0.109 4.240 4.320 0.048 0.000 0.204 85 K C 2.296 178.850 176.600 -0.077 0.000 1.052 85 K CA 1.443 57.643 56.287 -0.146 0.000 0.945 85 K CB -0.423 31.932 32.500 -0.242 0.000 0.722 85 K HN 0.322 nan 8.250 nan 0.000 0.443 86 S N 0.807 116.380 115.700 -0.212 0.000 2.447 86 S HA -0.059 4.439 4.470 0.048 0.000 0.233 86 S C 1.987 176.462 174.600 -0.209 0.000 1.006 86 S CA 0.893 58.972 58.200 -0.201 0.000 0.957 86 S CB -0.062 62.995 63.200 -0.239 0.000 0.773 86 S HN 0.256 nan 8.310 nan 0.000 0.507 87 A N 0.924 123.564 122.820 -0.300 0.000 2.238 87 A HA 0.412 4.761 4.320 0.048 0.000 0.208 87 A C 0.900 178.495 177.584 0.019 0.000 1.177 87 A CA 0.127 52.046 52.037 -0.196 0.000 0.804 87 A CB -0.295 18.516 19.000 -0.315 0.000 0.823 87 A HN 0.513 nan 8.150 nan 0.000 0.482 88 M N -0.129 119.525 119.600 0.091 0.000 2.409 88 M HA 0.276 4.785 4.480 0.048 0.000 0.329 88 M C -1.902 174.455 176.300 0.094 0.000 1.180 88 M CA -2.439 52.982 55.300 0.201 0.000 1.053 88 M CB 0.830 33.702 32.600 0.454 0.000 1.586 88 M HN -0.068 nan 8.290 nan 0.000 0.461 89 P HA 0.034 nan 4.420 nan 0.000 0.245 89 P C 0.288 177.691 177.300 0.172 0.000 1.206 89 P CA 0.803 64.010 63.100 0.180 0.000 0.781 89 P CB 0.338 32.046 31.700 0.012 0.000 0.994 90 E N 0.573 120.829 120.200 0.094 0.000 2.204 90 E HA 0.144 4.523 4.350 0.048 0.000 0.195 90 E C 1.449 178.091 176.600 0.070 0.000 0.990 90 E CA 1.195 57.639 56.400 0.072 0.000 0.821 90 E CB -0.798 28.932 29.700 0.050 0.000 0.750 90 E HN 0.344 nan 8.360 nan 0.000 0.477 91 G N -0.398 108.449 108.800 0.078 0.000 2.582 91 G HA2 -0.061 3.927 3.960 0.048 0.000 0.222 91 G HA3 -0.061 3.927 3.960 0.048 0.000 0.222 91 G C -1.125 173.837 174.900 0.103 0.000 1.311 91 G CA -0.508 44.604 45.100 0.020 0.000 0.915 91 G HN 0.324 nan 8.290 nan 0.000 0.528 92 Y N -3.187 117.183 120.300 0.116 0.000 2.571 92 Y HA 0.724 5.296 4.550 0.037 0.000 0.341 92 Y C -0.256 175.752 175.900 0.179 0.000 1.076 92 Y CA -1.591 56.612 58.100 0.172 0.000 1.029 92 Y CB 1.070 39.691 38.460 0.268 0.000 1.308 92 Y HN 0.772 nan 8.280 nan 0.000 0.461 93 V N 3.338 123.495 119.914 0.404 0.000 2.461 93 V HA 0.322 4.471 4.120 0.048 0.000 0.275 93 V C -0.380 175.958 176.094 0.406 0.000 1.047 93 V CA -0.296 62.185 62.300 0.301 0.000 0.955 93 V CB 1.164 33.103 31.823 0.193 0.000 0.988 93 V HN 0.849 nan 8.190 nan 0.000 0.471 94 Q N 3.921 123.940 119.800 0.366 0.000 2.333 94 Q HA 0.489 4.858 4.340 0.048 0.000 0.268 94 Q C -0.852 175.274 176.000 0.211 0.000 1.007 94 Q CA -0.456 55.546 55.803 0.333 0.000 0.810 94 Q CB 1.581 30.557 28.738 0.397 0.000 1.264 94 Q HN 0.799 nan 8.270 nan 0.000 0.452 95 E N 3.038 123.335 120.200 0.163 0.000 2.212 95 E HA 0.572 4.951 4.350 0.048 0.000 0.268 95 E C -0.955 175.704 176.600 0.100 0.000 0.902 95 E CA -0.818 55.648 56.400 0.111 0.000 0.779 95 E CB 1.940 31.692 29.700 0.087 0.000 1.172 95 E HN 0.436 nan 8.360 nan 0.000 0.409 96 R N 0.794 121.333 120.500 0.065 0.000 2.799 96 R HA 0.541 4.910 4.340 0.048 0.000 0.270 96 R C -1.095 175.181 176.300 -0.041 0.000 1.010 96 R CA -0.846 55.273 56.100 0.032 0.000 0.916 96 R CB 2.417 32.736 30.300 0.031 0.000 1.228 96 R HN 0.417 nan 8.270 nan 0.000 0.469 97 T N 1.908 116.396 114.554 -0.110 0.000 2.824 97 T HA 0.550 4.929 4.350 0.048 0.000 0.282 97 T C -0.221 174.185 174.700 -0.490 0.000 0.993 97 T CA -0.521 61.373 62.100 -0.345 0.000 0.967 97 T CB 1.219 69.790 68.868 -0.494 0.000 0.960 97 T HN 0.313 nan 8.240 nan 0.000 0.441 98 I N 3.277 123.477 120.570 -0.617 0.000 2.411 98 I HA 0.385 4.584 4.170 0.048 0.000 0.284 98 I C -1.105 174.523 176.117 -0.814 0.000 1.012 98 I CA -0.724 60.105 61.300 -0.783 0.000 1.119 98 I CB 1.128 38.634 38.000 -0.823 0.000 1.261 98 I HN 0.524 nan 8.210 nan 0.000 0.448 99 F N 6.118 125.806 119.950 -0.437 0.000 2.350 99 F HA 0.388 4.948 4.527 0.055 0.000 0.365 99 F C -0.026 175.538 175.800 -0.394 0.000 1.122 99 F CA -0.489 57.340 58.000 -0.286 0.000 1.139 99 F CB 0.428 39.347 39.000 -0.136 0.000 1.220 99 F HN 0.221 nan 8.300 nan 0.000 0.499 100 F N 2.960 122.862 119.950 -0.080 0.000 2.438 100 F HA 0.219 4.758 4.527 0.020 0.000 0.360 100 F C 0.807 176.586 175.800 -0.036 0.000 1.118 100 F CA -0.837 57.126 58.000 -0.061 0.000 1.164 100 F CB 0.446 39.396 39.000 -0.083 0.000 1.131 100 F HN 0.261 nan 8.300 nan 0.000 0.527 101 K N 4.128 124.603 120.400 0.124 0.000 2.511 101 K HA -0.136 4.213 4.320 0.048 0.000 0.277 101 K C 0.354 176.989 176.600 0.058 0.000 1.025 101 K CA 0.665 56.993 56.287 0.069 0.000 1.112 101 K CB -0.186 32.346 32.500 0.054 0.000 0.859 101 K HN 0.651 nan 8.250 nan 0.000 0.485 102 D N 1.846 122.258 120.400 0.019 0.000 2.882 102 D HA -0.242 4.427 4.640 0.048 0.000 0.229 102 D C -0.273 176.022 176.300 -0.009 0.000 1.167 102 D CA 1.408 55.409 54.000 0.002 0.000 0.759 102 D CB -0.482 40.324 40.800 0.009 0.000 1.088 102 D HN 0.693 nan 8.370 nan 0.000 0.425 103 D N -1.939 118.443 120.400 -0.030 0.000 3.057 103 D HA 0.525 5.194 4.640 0.048 0.000 0.328 103 D C 0.596 176.704 176.300 -0.319 0.000 1.317 103 D CA 0.229 54.156 54.000 -0.123 0.000 0.973 103 D CB 0.617 41.397 40.800 -0.034 0.000 1.424 103 D HN -0.011 nan 8.370 nan 0.000 0.569 104 G N -0.618 107.654 108.800 -0.880 0.000 2.611 104 G HA2 0.431 4.419 3.960 0.048 0.000 0.273 104 G HA3 0.431 4.419 3.960 0.048 0.000 0.273 104 G C -0.352 173.968 174.900 -0.968 0.000 1.305 104 G CA -0.166 44.034 45.100 -1.501 0.000 1.010 104 G HN 0.643 nan 8.290 nan 0.000 0.509 105 N N -2.457 115.891 118.700 -0.586 0.000 2.225 105 N HA 0.447 5.216 4.740 0.048 0.000 0.298 105 N C -1.633 174.053 175.510 0.293 0.000 1.076 105 N CA -0.859 52.122 53.050 -0.114 0.000 0.792 105 N CB 1.508 39.868 38.487 -0.213 0.000 1.498 105 N HN 0.319 nan 8.380 nan 0.000 0.474 106 Y N 0.388 120.822 120.300 0.222 0.000 2.352 106 Y HA 0.507 5.064 4.550 0.012 0.000 0.326 106 Y C 0.176 176.032 175.900 -0.074 0.000 1.166 106 Y CA -0.966 57.218 58.100 0.140 0.000 1.182 106 Y CB 1.352 39.907 38.460 0.158 0.000 1.216 106 Y HN 0.444 nan 8.280 nan 0.000 0.474 107 K N 1.440 121.914 120.400 0.124 0.000 2.426 107 K HA 0.558 4.906 4.320 0.048 0.000 0.254 107 K C -0.803 175.804 176.600 0.012 0.000 0.936 107 K CA -0.699 55.594 56.287 0.011 0.000 0.801 107 K CB 1.957 34.453 32.500 -0.007 0.000 1.139 107 K HN 0.768 nan 8.250 nan 0.000 0.424 108 T N -0.175 114.384 114.554 0.009 0.000 2.900 108 T HA 0.559 4.938 4.350 0.048 0.000 0.295 108 T C -0.769 173.950 174.700 0.032 0.000 1.044 108 T CA -1.019 61.086 62.100 0.008 0.000 0.995 108 T CB 1.953 70.829 68.868 0.015 0.000 1.072 108 T HN 0.571 nan 8.240 nan 0.000 0.473 109 R N 1.081 121.601 120.500 0.033 0.000 2.514 109 R HA 0.698 5.067 4.340 0.048 0.000 0.296 109 R C -1.562 174.778 176.300 0.065 0.000 1.012 109 R CA -0.600 55.533 56.100 0.057 0.000 0.897 109 R CB 1.575 31.901 30.300 0.043 0.000 1.184 109 R HN 1.023 nan 8.270 nan 0.000 0.440 110 A N 3.628 126.507 122.820 0.099 0.000 2.374 110 A HA 0.528 4.877 4.320 0.048 0.000 0.317 110 A C -1.115 176.529 177.584 0.100 0.000 1.094 110 A CA -0.719 51.381 52.037 0.104 0.000 0.765 110 A CB 1.626 20.711 19.000 0.141 0.000 1.268 110 A HN 0.769 nan 8.150 nan 0.000 0.438 111 E N 0.899 121.135 120.200 0.060 0.000 2.165 111 E HA 0.500 4.879 4.350 0.048 0.000 0.266 111 E C -1.386 175.185 176.600 -0.048 0.000 0.889 111 E CA -0.612 55.801 56.400 0.021 0.000 0.756 111 E CB 2.175 31.888 29.700 0.023 0.000 1.131 111 E HN 0.355 nan 8.360 nan 0.000 0.411 112 V N 4.581 124.379 119.914 -0.192 0.000 2.378 112 V HA 0.447 4.596 4.120 0.048 0.000 0.288 112 V C -0.156 175.733 176.094 -0.341 0.000 1.016 112 V CA -0.503 61.602 62.300 -0.325 0.000 0.840 112 V CB 0.996 32.461 31.823 -0.597 0.000 0.994 112 V HN 0.690 nan 8.190 nan 0.000 0.431 113 K N 3.453 123.723 120.400 -0.217 0.000 2.615 113 K HA 0.554 4.903 4.320 0.048 0.000 0.291 113 K C -1.644 174.853 176.600 -0.173 0.000 1.017 113 K CA -0.928 55.277 56.287 -0.138 0.000 0.882 113 K CB 1.320 33.799 32.500 -0.035 0.000 1.522 113 K HN 0.199 nan 8.250 nan 0.000 0.412 114 F N 1.549 121.489 119.950 -0.017 0.000 2.443 114 F HA 0.236 4.797 4.527 0.056 0.000 0.353 114 F C 0.352 176.145 175.800 -0.011 0.000 1.101 114 F CA 0.154 58.143 58.000 -0.018 0.000 1.226 114 F CB 1.040 40.013 39.000 -0.045 0.000 1.140 114 F HN 0.293 nan 8.300 nan 0.000 0.557 115 E N 3.015 123.300 120.200 0.141 0.000 2.255 115 E HA 0.359 4.737 4.350 0.048 0.000 0.245 115 E C 0.673 177.340 176.600 0.112 0.000 0.909 115 E CA -0.031 56.428 56.400 0.098 0.000 0.747 115 E CB 1.233 30.961 29.700 0.047 0.000 1.215 115 E HN 0.824 nan 8.360 nan 0.000 0.424 116 G N 4.617 113.479 108.800 0.104 0.000 2.583 116 G HA2 -0.355 3.634 3.960 0.048 0.000 0.292 116 G HA3 -0.355 3.634 3.960 0.048 0.000 0.292 116 G C 0.502 175.481 174.900 0.132 0.000 1.203 116 G CA 0.420 45.567 45.100 0.078 0.000 0.987 116 G HN 0.523 nan 8.290 nan 0.000 0.554 117 D N 1.211 121.676 120.400 0.108 0.000 2.349 117 D HA 0.182 4.851 4.640 0.048 0.000 0.215 117 D C 1.155 177.605 176.300 0.250 0.000 1.016 117 D CA 1.162 55.245 54.000 0.139 0.000 0.870 117 D CB -0.022 40.812 40.800 0.056 0.000 0.917 117 D HN 0.349 nan 8.370 nan 0.000 0.524 118 T N 1.898 116.566 114.554 0.189 0.000 2.806 118 T HA 0.192 4.571 4.350 0.048 0.000 0.290 118 T C 0.117 174.789 174.700 -0.047 0.000 0.966 118 T CA -0.596 61.558 62.100 0.091 0.000 1.060 118 T CB 1.801 70.692 68.868 0.039 0.000 0.927 118 T HN -0.081 nan 8.240 nan 0.000 0.485 119 L N 5.591 126.698 121.223 -0.193 0.000 2.281 119 L HA 0.515 4.884 4.340 0.048 0.000 0.285 119 L C -0.870 175.904 176.870 -0.159 0.000 1.074 119 L CA -0.202 54.361 54.840 -0.461 0.000 0.817 119 L CB 0.484 42.338 42.059 -0.341 0.000 1.168 119 L HN 0.395 nan 8.230 nan 0.000 0.434 120 V N 5.088 124.907 119.914 -0.159 0.000 2.628 120 V HA 0.440 4.588 4.120 0.048 0.000 0.306 120 V C -0.214 175.863 176.094 -0.029 0.000 1.045 120 V CA -0.893 61.377 62.300 -0.050 0.000 0.905 120 V CB 2.017 33.824 31.823 -0.027 0.000 0.997 120 V HN 0.800 nan 8.190 nan 0.000 0.436 121 N N 3.497 122.221 118.700 0.040 0.000 2.573 121 N HA 0.392 5.161 4.740 0.048 0.000 0.262 121 N C -0.752 174.818 175.510 0.100 0.000 1.029 121 N CA -0.521 52.575 53.050 0.077 0.000 0.882 121 N CB 1.018 39.596 38.487 0.151 0.000 1.204 121 N HN 0.614 nan 8.380 nan 0.000 0.519 122 R N 3.343 123.886 120.500 0.071 0.000 2.295 122 R HA 0.569 4.938 4.340 0.048 0.000 0.324 122 R C -0.439 175.907 176.300 0.076 0.000 0.968 122 R CA -0.525 55.618 56.100 0.072 0.000 0.837 122 R CB 1.211 31.538 30.300 0.045 0.000 1.133 122 R HN 0.486 nan 8.270 nan 0.000 0.450 123 I N 1.665 122.286 120.570 0.085 0.000 2.608 123 I HA 0.293 4.492 4.170 0.048 0.000 0.295 123 I C -0.367 175.759 176.117 0.015 0.000 1.049 123 I CA -0.788 60.551 61.300 0.065 0.000 1.063 123 I CB 2.450 40.507 38.000 0.094 0.000 1.248 123 I HN 0.431 nan 8.210 nan 0.000 0.424 124 E N 6.009 126.203 120.200 -0.011 0.000 2.187 124 E HA 0.643 5.021 4.350 0.048 0.000 0.268 124 E C -1.262 175.288 176.600 -0.083 0.000 0.896 124 E CA -0.766 55.600 56.400 -0.056 0.000 0.766 124 E CB 3.085 32.765 29.700 -0.035 0.000 1.142 124 E HN 0.389 nan 8.360 nan 0.000 0.408 125 L N 2.505 123.633 121.223 -0.158 0.000 2.362 125 L HA 0.555 4.924 4.340 0.048 0.000 0.275 125 L C -1.403 175.360 176.870 -0.179 0.000 0.998 125 L CA -0.802 53.924 54.840 -0.190 0.000 0.820 125 L CB 1.183 43.059 42.059 -0.305 0.000 1.270 125 L HN 0.302 nan 8.230 nan 0.000 0.415 126 K N 2.750 123.096 120.400 -0.089 0.000 2.345 126 K HA 0.756 5.105 4.320 0.048 0.000 0.255 126 K C -0.566 176.086 176.600 0.087 0.000 0.934 126 K CA -0.358 55.912 56.287 -0.028 0.000 0.801 126 K CB 2.226 34.728 32.500 0.003 0.000 1.137 126 K HN 0.668 nan 8.250 nan 0.000 0.424 127 G N 3.057 111.957 108.800 0.166 0.000 2.461 127 G HA2 0.730 4.719 3.960 0.048 0.000 0.323 127 G HA3 0.730 4.719 3.960 0.048 0.000 0.323 127 G C -0.828 174.331 174.900 0.432 0.000 1.229 127 G CA -0.677 44.718 45.100 0.491 0.000 0.941 127 G HN 0.644 nan 8.290 nan 0.000 0.477 128 I N -1.444 119.385 120.570 0.431 0.000 2.994 128 I HA 0.645 4.844 4.170 0.048 0.000 0.306 128 I C -0.282 175.895 176.117 0.100 0.000 1.195 128 I CA -0.970 60.481 61.300 0.252 0.000 1.001 128 I CB 2.655 40.727 38.000 0.119 0.000 1.244 128 I HN 0.526 nan 8.210 nan 0.000 0.437 129 D N 1.589 122.037 120.400 0.080 0.000 3.068 129 D HA -0.176 4.493 4.640 0.048 0.000 0.218 129 D C -0.551 175.670 176.300 -0.133 0.000 1.145 129 D CA 0.982 54.962 54.000 -0.034 0.000 0.896 129 D CB -0.690 40.059 40.800 -0.085 0.000 1.105 129 D HN 0.423 nan 8.370 nan 0.000 0.423 130 F N 1.016 120.983 119.950 0.028 0.000 2.418 130 F HA 0.186 4.739 4.527 0.043 0.000 0.341 130 F C 1.549 177.343 175.800 -0.009 0.000 1.120 130 F CA 0.012 58.006 58.000 -0.010 0.000 1.232 130 F CB 0.573 39.548 39.000 -0.043 0.000 1.175 130 F HN -0.374 nan 8.300 nan 0.000 0.569 131 K N 3.154 123.639 120.400 0.142 0.000 2.378 131 K HA 0.002 4.351 4.320 0.048 0.000 0.288 131 K C 0.901 177.552 176.600 0.085 0.000 1.057 131 K CA -0.266 56.072 56.287 0.086 0.000 0.971 131 K CB 0.600 33.126 32.500 0.044 0.000 0.975 131 K HN 0.509 nan 8.250 nan 0.000 0.475 132 E N 2.212 122.456 120.200 0.073 0.000 2.196 132 E HA -0.273 4.106 4.350 0.048 0.000 0.222 132 E C 0.621 177.223 176.600 0.002 0.000 1.072 132 E CA 2.224 58.651 56.400 0.045 0.000 0.902 132 E CB -0.206 29.524 29.700 0.049 0.000 0.780 132 E HN 0.806 nan 8.360 nan 0.000 0.467 133 D N -0.931 119.474 120.400 0.007 0.000 2.593 133 D HA 0.273 4.942 4.640 0.048 0.000 0.241 133 D C 0.737 177.033 176.300 -0.006 0.000 1.257 133 D CA 0.152 54.150 54.000 -0.005 0.000 0.828 133 D CB 0.011 40.814 40.800 0.006 0.000 1.049 133 D HN 0.126 nan 8.370 nan 0.000 0.490 134 G N -0.008 108.789 108.800 -0.005 0.000 2.553 134 G HA2 -0.006 3.983 3.960 0.048 0.000 0.278 134 G HA3 -0.006 3.983 3.960 0.048 0.000 0.278 134 G C 0.947 175.824 174.900 -0.038 0.000 1.349 134 G CA -0.638 44.460 45.100 -0.004 0.000 1.037 134 G HN 0.049 nan 8.290 nan 0.000 0.508 135 N N -0.897 117.784 118.700 -0.032 0.000 2.364 135 N HA -0.093 4.676 4.740 0.048 0.000 0.183 135 N C 1.921 177.340 175.510 -0.152 0.000 1.022 135 N CA 0.850 53.866 53.050 -0.056 0.000 0.883 135 N CB -0.039 38.438 38.487 -0.016 0.000 0.965 135 N HN 0.394 nan 8.380 nan 0.000 0.438 136 I N 0.120 120.559 120.570 -0.219 0.000 2.834 136 I HA -0.011 4.188 4.170 0.048 0.000 0.239 136 I C 2.121 177.911 176.117 -0.544 0.000 1.073 136 I CA 0.253 61.297 61.300 -0.426 0.000 1.459 136 I CB -0.317 37.328 38.000 -0.592 0.000 1.288 136 I HN -0.086 nan 8.210 nan 0.000 0.455 137 L N 0.502 121.461 121.223 -0.441 0.000 2.191 137 L HA -0.106 4.262 4.340 0.048 0.000 0.212 137 L C 2.002 178.651 176.870 -0.368 0.000 1.103 137 L CA 1.350 55.912 54.840 -0.462 0.000 0.769 137 L CB -0.817 41.065 42.059 -0.296 0.000 0.908 137 L HN 0.436 nan 8.230 nan 0.000 0.438 138 G N -2.880 105.784 108.800 -0.226 0.000 3.233 138 G HA2 -0.029 3.960 3.960 0.048 0.000 0.227 138 G HA3 -0.029 3.960 3.960 0.048 0.000 0.227 138 G C 0.223 175.114 174.900 -0.014 0.000 1.175 138 G CA -0.323 44.724 45.100 -0.088 0.000 0.781 138 G HN 0.525 nan 8.290 nan 0.000 0.542 139 H N -0.134 118.864 119.070 -0.120 0.000 2.592 139 H HA -0.126 4.457 4.556 0.045 0.000 0.323 139 H C 0.640 175.939 175.328 -0.048 0.000 1.117 139 H CA 1.264 57.254 56.048 -0.096 0.000 1.120 139 H CB -1.019 28.688 29.762 -0.093 0.000 1.561 139 H HN 0.504 nan 8.280 nan 0.000 0.409 140 K N 0.727 121.144 120.400 0.028 0.000 2.397 140 K HA 0.278 4.626 4.320 0.048 0.000 0.202 140 K C 0.681 177.310 176.600 0.048 0.000 1.022 140 K CA 0.028 56.338 56.287 0.038 0.000 1.141 140 K CB 0.956 33.468 32.500 0.021 0.000 0.857 140 K HN 0.182 nan 8.250 nan 0.000 0.514 141 L N 1.799 123.054 121.223 0.053 0.000 2.289 141 L HA 0.260 4.629 4.340 0.048 0.000 0.285 141 L C 0.268 177.214 176.870 0.126 0.000 1.049 141 L CA -0.742 54.141 54.840 0.072 0.000 0.804 141 L CB 1.178 43.249 42.059 0.019 0.000 1.195 141 L HN 0.086 nan 8.230 nan 0.000 0.428 142 E N 1.025 121.305 120.200 0.133 0.000 2.404 142 E HA -0.054 4.325 4.350 0.048 0.000 0.261 142 E C -0.976 175.764 176.600 0.234 0.000 1.074 142 E CA -0.093 56.407 56.400 0.166 0.000 0.917 142 E CB 0.679 30.458 29.700 0.131 0.000 0.965 142 E HN 0.362 nan 8.360 nan 0.000 0.433 143 Y N 4.160 124.530 120.300 0.117 0.000 2.667 143 Y HA 0.087 4.677 4.550 0.066 0.000 0.340 143 Y C -0.823 175.167 175.900 0.150 0.000 1.303 143 Y CA -0.235 57.950 58.100 0.141 0.000 1.769 143 Y CB -0.804 37.719 38.460 0.105 0.000 1.804 143 Y HN 0.478 nan 8.280 nan 0.000 0.451 144 N N 0.719 119.450 118.700 0.051 0.000 3.243 144 N HA 0.423 5.192 4.740 0.048 0.000 0.280 144 N C -2.266 173.350 175.510 0.176 0.000 1.545 144 N CA -1.058 52.036 53.050 0.073 0.000 0.854 144 N CB 1.409 39.955 38.487 0.097 0.000 1.612 144 N HN 0.126 nan 8.380 nan 0.000 0.577 145 Y N -0.930 119.397 120.300 0.044 0.000 2.474 145 Y HA 0.439 5.061 4.550 0.121 0.000 0.326 145 Y C -1.608 174.335 175.900 0.073 0.000 1.160 145 Y CA -0.774 57.383 58.100 0.093 0.000 1.056 145 Y CB 1.723 40.233 38.460 0.083 0.000 1.330 145 Y HN 0.574 nan 8.280 nan 0.000 0.447 146 N N 1.894 120.550 118.700 -0.073 0.000 2.489 146 N HA 0.396 5.164 4.740 0.048 0.000 0.284 146 N C -1.066 174.355 175.510 -0.148 0.000 1.158 146 N CA -0.448 52.520 53.050 -0.138 0.000 0.965 146 N CB 1.808 40.097 38.487 -0.330 0.000 1.195 146 N HN 0.485 nan 8.380 nan 0.000 0.506 147 S N 0.326 115.897 115.700 -0.214 0.000 2.562 147 S HA 0.352 4.851 4.470 0.048 0.000 0.275 147 S C -0.672 173.741 174.600 -0.312 0.000 1.281 147 S CA -0.339 57.795 58.200 -0.110 0.000 1.045 147 S CB 0.283 63.471 63.200 -0.020 0.000 0.962 147 S HN 0.479 nan 8.310 nan 0.000 0.503 148 H N 0.622 119.720 119.070 0.048 0.000 3.026 148 H HA 0.283 4.871 4.556 0.054 0.000 0.352 148 H C -0.699 174.596 175.328 -0.056 0.000 1.090 148 H CA -0.623 55.415 56.048 -0.017 0.000 1.268 148 H CB 1.063 30.794 29.762 -0.051 0.000 1.816 148 H HN 0.599 nan 8.280 nan 0.000 0.518 149 N N 1.364 120.052 118.700 -0.020 0.000 2.508 149 N HA 0.308 5.076 4.740 0.048 0.000 0.264 149 N C -0.939 174.317 175.510 -0.423 0.000 1.216 149 N CA -0.307 52.590 53.050 -0.255 0.000 0.943 149 N CB 1.367 39.485 38.487 -0.615 0.000 1.113 149 N HN 0.054 nan 8.380 nan 0.000 0.447 150 V N 2.965 122.585 119.914 -0.491 0.000 2.409 150 V HA 0.227 4.376 4.120 0.048 0.000 0.291 150 V C -1.064 174.773 176.094 -0.429 0.000 1.020 150 V CA -0.627 61.387 62.300 -0.476 0.000 0.848 150 V CB 0.351 31.885 31.823 -0.481 0.000 0.990 150 V HN 0.539 nan 8.190 nan 0.000 0.430 151 Y N 5.312 125.668 120.300 0.093 0.000 2.350 151 Y HA 0.596 5.177 4.550 0.052 0.000 0.340 151 Y C 0.321 176.238 175.900 0.028 0.000 1.006 151 Y CA -0.532 57.608 58.100 0.067 0.000 1.166 151 Y CB 0.950 39.440 38.460 0.051 0.000 1.168 151 Y HN 0.430 nan 8.280 nan 0.000 0.502 152 I N 5.804 126.388 120.570 0.024 0.000 2.404 152 I HA 0.517 4.715 4.170 0.048 0.000 0.293 152 I C -0.308 175.789 176.117 -0.033 0.000 0.992 152 I CA -0.788 60.469 61.300 -0.073 0.000 1.149 152 I CB 1.305 39.136 38.000 -0.282 0.000 1.315 152 I HN 0.599 nan 8.210 nan 0.000 0.446 153 M N 4.204 123.803 119.600 -0.003 0.000 2.593 153 M HA 0.840 5.349 4.480 0.048 0.000 0.290 153 M C -0.772 175.506 176.300 -0.036 0.000 1.244 153 M CA -0.860 54.445 55.300 0.008 0.000 0.857 153 M CB 2.007 34.622 32.600 0.024 0.000 1.738 153 M HN 0.463 nan 8.290 nan 0.000 0.461 154 A N 0.939 123.747 122.820 -0.021 0.000 2.445 154 A HA 0.320 4.669 4.320 0.048 0.000 0.242 154 A C -0.595 176.957 177.584 -0.055 0.000 1.075 154 A CA 0.133 52.139 52.037 -0.053 0.000 0.777 154 A CB -0.029 18.966 19.000 -0.008 0.000 1.013 154 A HN 0.820 nan 8.150 nan 0.000 0.493 155 D N 1.346 121.696 120.400 -0.085 0.000 2.412 155 D HA 0.201 4.870 4.640 0.048 0.000 0.276 155 D C 0.326 176.601 176.300 -0.042 0.000 1.196 155 D CA -0.321 53.646 54.000 -0.055 0.000 0.905 155 D CB 0.342 41.100 40.800 -0.070 0.000 1.081 155 D HN 0.485 nan 8.370 nan 0.000 0.502 156 K N 1.100 121.489 120.400 -0.019 0.000 2.643 156 K HA -0.023 4.326 4.320 0.048 0.000 0.193 156 K C 1.095 177.698 176.600 0.005 0.000 1.027 156 K CA 0.815 57.100 56.287 -0.003 0.000 1.033 156 K CB 0.418 32.922 32.500 0.007 0.000 0.827 156 K HN 0.526 nan 8.250 nan 0.000 0.500 157 Q N -1.485 118.315 119.800 0.001 0.000 2.384 157 Q HA 0.104 4.473 4.340 0.048 0.000 0.264 157 Q C 0.969 176.976 176.000 0.011 0.000 0.825 157 Q CA -0.193 55.615 55.803 0.008 0.000 0.984 157 Q CB 0.353 29.094 28.738 0.005 0.000 1.183 157 Q HN 0.021 nan 8.270 nan 0.000 0.537 158 K N 1.473 121.876 120.400 0.005 0.000 2.404 158 K HA 0.069 4.418 4.320 0.048 0.000 0.194 158 K C 0.024 176.638 176.600 0.024 0.000 1.023 158 K CA 0.257 56.552 56.287 0.013 0.000 1.094 158 K CB 0.065 32.567 32.500 0.003 0.000 0.841 158 K HN 0.127 nan 8.250 nan 0.000 0.523 159 N N 0.552 119.264 118.700 0.021 0.000 2.735 159 N HA -0.175 4.594 4.740 0.048 0.000 0.248 159 N C -0.458 175.091 175.510 0.064 0.000 1.083 159 N CA 1.017 54.097 53.050 0.049 0.000 0.703 159 N CB -0.993 37.537 38.487 0.071 0.000 1.005 159 N HN 0.398 nan 8.380 nan 0.000 0.550 160 G N -0.914 107.846 108.800 -0.067 0.000 3.183 160 G HA2 0.753 4.742 3.960 0.048 0.000 0.247 160 G HA3 0.753 4.742 3.960 0.048 0.000 0.247 160 G C -0.528 174.058 174.900 -0.522 0.000 1.211 160 G CA -0.348 44.563 45.100 -0.315 0.000 0.835 160 G HN 0.677 nan 8.290 nan 0.000 0.604 161 I N -2.677 117.478 120.570 -0.692 0.000 2.828 161 I HA 0.761 4.960 4.170 0.048 0.000 0.302 161 I C -0.979 174.989 176.117 -0.249 0.000 1.101 161 I CA -1.142 59.855 61.300 -0.506 0.000 1.031 161 I CB 2.588 40.158 38.000 -0.718 0.000 1.231 161 I HN 0.214 nan 8.210 nan 0.000 0.427 162 K N 3.161 123.486 120.400 -0.125 0.000 2.203 162 K HA 0.825 5.174 4.320 0.048 0.000 0.251 162 K C -1.406 175.209 176.600 0.025 0.000 0.944 162 K CA -0.915 55.359 56.287 -0.023 0.000 0.829 162 K CB 2.710 35.219 32.500 0.014 0.000 1.125 162 K HN 0.468 nan 8.250 nan 0.000 0.430 163 V N 2.253 122.218 119.914 0.085 0.000 2.760 163 V HA 0.403 4.552 4.120 0.048 0.000 0.309 163 V C -0.804 175.370 176.094 0.133 0.000 1.077 163 V CA -0.976 61.416 62.300 0.153 0.000 0.910 163 V CB 1.898 33.862 31.823 0.235 0.000 1.008 163 V HN 0.874 nan 8.190 nan 0.000 0.424 164 N N 3.634 122.426 118.700 0.153 0.000 2.277 164 N HA 0.743 5.512 4.740 0.048 0.000 0.286 164 N C -1.615 174.010 175.510 0.191 0.000 1.140 164 N CA -0.226 52.796 53.050 -0.048 0.000 0.799 164 N CB 3.245 41.602 38.487 -0.217 0.000 1.596 164 N HN 0.638 nan 8.380 nan 0.000 0.473 165 F N -0.943 118.924 119.950 -0.139 0.000 2.799 165 F HA 0.502 5.025 4.527 -0.007 0.000 0.316 165 F C -1.806 173.898 175.800 -0.161 0.000 1.155 165 F CA -1.031 56.914 58.000 -0.092 0.000 0.916 165 F CB 0.900 39.818 39.000 -0.137 0.000 1.294 165 F HN 0.207 nan 8.300 nan 0.000 0.447 166 K N 2.089 122.524 120.400 0.058 0.000 2.270 166 K HA 0.686 5.035 4.320 0.048 0.000 0.255 166 K C -1.436 175.090 176.600 -0.125 0.000 0.936 166 K CA -0.925 55.328 56.287 -0.057 0.000 0.809 166 K CB 2.193 34.685 32.500 -0.014 0.000 1.131 166 K HN 0.481 nan 8.250 nan 0.000 0.427 167 I N 2.935 123.351 120.570 -0.256 0.000 2.404 167 I HA 0.343 4.542 4.170 0.048 0.000 0.293 167 I C -0.209 175.689 176.117 -0.365 0.000 0.992 167 I CA -0.766 60.162 61.300 -0.620 0.000 1.149 167 I CB 1.642 39.306 38.000 -0.559 0.000 1.315 167 I HN 0.485 nan 8.210 nan 0.000 0.446 168 R N 4.916 125.311 120.500 -0.175 0.000 2.295 168 R HA 0.383 4.752 4.340 0.048 0.000 0.324 168 R C -0.605 175.582 176.300 -0.189 0.000 0.968 168 R CA -0.527 55.523 56.100 -0.084 0.000 0.837 168 R CB 0.963 31.286 30.300 0.039 0.000 1.133 168 R HN 0.448 nan 8.270 nan 0.000 0.450 169 H N 2.056 121.129 119.070 0.005 0.000 2.517 169 H HA 0.195 4.753 4.556 0.003 0.000 0.317 169 H C -0.271 175.066 175.328 0.015 0.000 1.080 169 H CA -0.717 55.319 56.048 -0.019 0.000 1.301 169 H CB 1.191 30.983 29.762 0.049 0.000 1.425 169 H HN 0.380 nan 8.280 nan 0.000 0.471 170 N N 3.077 121.843 118.700 0.110 0.000 2.468 170 N HA 0.094 4.863 4.740 0.048 0.000 0.265 170 N C 0.314 175.884 175.510 0.099 0.000 1.199 170 N CA 0.037 53.137 53.050 0.084 0.000 0.928 170 N CB 0.747 39.272 38.487 0.063 0.000 1.059 170 N HN 0.429 nan 8.380 nan 0.000 0.467 171 I N 0.842 121.460 120.570 0.081 0.000 2.577 171 I HA 0.090 4.289 4.170 0.048 0.000 0.300 171 I C 1.869 178.023 176.117 0.061 0.000 0.990 171 I CA -0.590 60.752 61.300 0.070 0.000 1.283 171 I CB 1.225 39.260 38.000 0.059 0.000 1.411 171 I HN 0.627 nan 8.210 nan 0.000 0.515 172 E N 2.878 123.113 120.200 0.057 0.000 2.204 172 E HA -0.268 4.111 4.350 0.048 0.000 0.195 172 E C 0.864 177.489 176.600 0.041 0.000 0.990 172 E CA 1.636 58.067 56.400 0.052 0.000 0.821 172 E CB -0.124 29.607 29.700 0.051 0.000 0.750 172 E HN 0.813 nan 8.360 nan 0.000 0.477 173 D N -0.438 119.984 120.400 0.037 0.000 2.349 173 D HA 0.045 4.714 4.640 0.048 0.000 0.224 173 D C 1.360 177.678 176.300 0.030 0.000 1.029 173 D CA 0.853 54.871 54.000 0.031 0.000 0.879 173 D CB 0.350 41.166 40.800 0.027 0.000 0.906 173 D HN 0.398 nan 8.370 nan 0.000 0.528 174 G N -0.925 107.895 108.800 0.034 0.000 2.213 174 G HA2 -0.266 3.723 3.960 0.048 0.000 0.226 174 G HA3 -0.266 3.723 3.960 0.048 0.000 0.226 174 G C 0.468 175.386 174.900 0.030 0.000 0.992 174 G CA 0.308 45.427 45.100 0.031 0.000 0.632 174 G HN 0.610 nan 8.290 nan 0.000 0.511 175 S N -0.811 114.909 115.700 0.033 0.000 2.632 175 S HA 0.776 5.275 4.470 0.048 0.000 0.267 175 S C 0.464 175.091 174.600 0.045 0.000 1.193 175 S CA 0.457 58.678 58.200 0.034 0.000 1.003 175 S CB 1.155 64.374 63.200 0.033 0.000 1.073 175 S HN 1.640 nan 8.310 nan 0.000 0.553 176 V N 0.810 120.753 119.914 0.049 0.000 2.789 176 V HA 0.691 4.840 4.120 0.048 0.000 0.311 176 V C -1.112 175.032 176.094 0.083 0.000 1.073 176 V CA -1.013 61.325 62.300 0.064 0.000 0.921 176 V CB 1.449 33.301 31.823 0.048 0.000 1.009 176 V HN 0.750 nan 8.190 nan 0.000 0.426 177 Q N 3.197 123.074 119.800 0.128 0.000 2.368 177 Q HA 0.582 4.951 4.340 0.048 0.000 0.256 177 Q C -1.049 175.068 176.000 0.194 0.000 0.980 177 Q CA -0.268 55.640 55.803 0.175 0.000 0.887 177 Q CB 1.165 30.035 28.738 0.219 0.000 1.221 177 Q HN 0.871 nan 8.270 nan 0.000 0.458 178 L N 2.688 123.990 121.223 0.132 0.000 2.380 178 L HA 0.640 5.009 4.340 0.048 0.000 0.273 178 L C -0.182 176.728 176.870 0.066 0.000 1.138 178 L CA -0.726 54.155 54.840 0.068 0.000 0.832 178 L CB 1.022 43.100 42.059 0.031 0.000 1.124 178 L HN 0.774 nan 8.230 nan 0.000 0.454 179 A N 2.854 125.642 122.820 -0.053 0.000 2.466 179 A HA 0.311 4.660 4.320 0.048 0.000 0.291 179 A C -0.876 176.588 177.584 -0.200 0.000 1.234 179 A CA -0.615 51.236 52.037 -0.309 0.000 0.752 179 A CB 0.574 19.416 19.000 -0.263 0.000 1.153 179 A HN 0.655 nan 8.150 nan 0.000 0.458 180 D N 1.884 122.162 120.400 -0.204 0.000 2.359 180 D HA 0.284 4.953 4.640 0.048 0.000 0.230 180 D C -0.812 175.368 176.300 -0.200 0.000 1.118 180 D CA 0.173 54.118 54.000 -0.092 0.000 0.844 180 D CB 0.501 41.377 40.800 0.126 0.000 1.059 180 D HN 0.591 nan 8.370 nan 0.000 0.493 181 H N 2.497 121.182 119.070 -0.641 0.000 2.552 181 H HA 0.271 4.834 4.556 0.011 0.000 0.311 181 H C -0.752 174.079 175.328 -0.828 0.000 1.071 181 H CA -0.071 55.508 56.048 -0.782 0.000 1.307 181 H CB 0.475 29.303 29.762 -1.556 0.000 1.416 181 H HN 0.302 nan 8.280 nan 0.000 0.464 182 Y N 1.569 121.773 120.300 -0.158 0.000 2.376 182 Y HA 0.336 4.916 4.550 0.050 0.000 0.340 182 Y C 0.054 175.934 175.900 -0.033 0.000 0.965 182 Y CA -0.669 57.400 58.100 -0.051 0.000 1.078 182 Y CB 1.755 40.240 38.460 0.042 0.000 1.193 182 Y HN 0.557 nan 8.280 nan 0.000 0.452 183 Q N 2.626 122.501 119.800 0.125 0.000 2.389 183 Q HA 0.555 4.923 4.340 0.048 0.000 0.277 183 Q C -1.855 174.211 176.000 0.110 0.000 1.082 183 Q CA -0.885 54.993 55.803 0.125 0.000 0.810 183 Q CB 2.446 31.284 28.738 0.167 0.000 1.374 183 Q HN 0.789 nan 8.270 nan 0.000 0.422 184 Q N 1.844 121.701 119.800 0.096 0.000 2.331 184 Q HA 0.477 4.845 4.340 0.048 0.000 0.272 184 Q C -1.726 174.310 176.000 0.060 0.000 1.062 184 Q CA -0.733 55.099 55.803 0.047 0.000 0.806 184 Q CB 2.151 30.917 28.738 0.046 0.000 1.312 184 Q HN 0.586 nan 8.270 nan 0.000 0.431 185 N N 0.655 119.333 118.700 -0.036 0.000 2.258 185 N HA 0.578 5.347 4.740 0.048 0.000 0.299 185 N C -1.537 173.943 175.510 -0.051 0.000 1.047 185 N CA -0.463 52.593 53.050 0.009 0.000 0.814 185 N CB 2.150 40.592 38.487 -0.076 0.000 1.413 185 N HN 0.528 nan 8.380 nan 0.000 0.478 186 T N -1.690 112.985 114.554 0.202 0.000 2.909 186 T HA 0.654 5.033 4.350 0.048 0.000 0.299 186 T C -3.074 171.878 174.700 0.420 0.000 1.073 186 T CA -2.260 59.994 62.100 0.256 0.000 0.999 186 T CB 2.122 71.077 68.868 0.144 0.000 1.098 186 T HN 0.064 nan 8.240 nan 0.000 0.477 187 P HA 0.380 nan 4.420 nan 0.000 0.271 187 P C 0.557 177.971 177.300 0.190 0.000 1.218 187 P CA -0.543 62.719 63.100 0.269 0.000 0.780 187 P CB 0.650 32.446 31.700 0.159 0.000 0.901 188 I N 0.413 121.074 120.570 0.152 0.000 2.480 188 I HA 0.020 4.219 4.170 0.048 0.000 0.251 188 I C 1.613 177.778 176.117 0.080 0.000 1.124 188 I CA 0.978 62.342 61.300 0.107 0.000 1.444 188 I CB -0.569 37.483 38.000 0.086 0.000 1.098 188 I HN 0.430 nan 8.210 nan 0.000 0.428 189 G N -0.411 108.431 108.800 0.069 0.000 2.588 189 G HA2 0.008 3.996 3.960 0.048 0.000 0.281 189 G HA3 0.008 3.996 3.960 0.048 0.000 0.281 189 G C -0.121 174.808 174.900 0.048 0.000 1.236 189 G CA -0.053 45.077 45.100 0.049 0.000 0.969 189 G HN 0.130 nan 8.290 nan 0.000 0.504 190 D N -1.636 118.786 120.400 0.036 0.000 2.369 190 D HA 0.185 4.853 4.640 0.048 0.000 0.211 190 D C 1.446 177.762 176.300 0.026 0.000 1.077 190 D CA 0.292 54.312 54.000 0.033 0.000 0.842 190 D CB -0.072 40.744 40.800 0.027 0.000 0.947 190 D HN 0.479 nan 8.370 nan 0.000 0.509 191 G N 0.477 109.288 108.800 0.019 0.000 2.599 191 G HA2 0.418 4.407 3.960 0.048 0.000 0.264 191 G HA3 0.418 4.407 3.960 0.048 0.000 0.264 191 G C -2.242 172.662 174.900 0.006 0.000 1.200 191 G CA -0.912 44.193 45.100 0.008 0.000 0.896 191 G HN 0.063 nan 8.290 nan 0.000 0.536 192 P HA 0.303 nan 4.420 nan 0.000 0.268 192 P C -0.225 177.064 177.300 -0.019 0.000 1.205 192 P CA -0.192 62.907 63.100 -0.001 0.000 0.771 192 P CB 1.159 32.855 31.700 -0.008 0.000 0.858 193 V N 0.288 120.200 119.914 -0.003 0.000 3.007 193 V HA 0.490 4.639 4.120 0.048 0.000 0.311 193 V C -0.623 175.483 176.094 0.019 0.000 1.120 193 V CA -1.207 61.072 62.300 -0.036 0.000 0.980 193 V CB 1.766 33.560 31.823 -0.048 0.000 1.033 193 V HN 0.240 nan 8.190 nan 0.000 0.429 194 L N 3.422 124.637 121.223 -0.013 0.000 2.360 194 L HA 0.409 4.778 4.340 0.048 0.000 0.276 194 L C -0.382 176.569 176.870 0.136 0.000 1.121 194 L CA -0.171 54.680 54.840 0.017 0.000 0.845 194 L CB 0.808 42.829 42.059 -0.064 0.000 1.143 194 L HN 0.507 nan 8.230 nan 0.000 0.452 195 L N 6.224 127.504 121.223 0.096 0.000 2.276 195 L HA 0.434 4.803 4.340 0.048 0.000 0.286 195 L C -1.959 174.974 176.870 0.105 0.000 1.024 195 L CA -1.676 53.218 54.840 0.090 0.000 0.826 195 L CB 1.558 43.653 42.059 0.059 0.000 1.211 195 L HN 0.409 nan 8.230 nan 0.000 0.422 196 P HA 0.238 nan 4.420 nan 0.000 0.279 196 P C -0.879 176.525 177.300 0.173 0.000 1.252 196 P CA -0.595 62.652 63.100 0.246 0.000 0.811 196 P CB 1.313 33.194 31.700 0.302 0.000 1.035 197 D N 0.674 121.148 120.400 0.123 0.000 2.360 197 D HA 0.082 4.751 4.640 0.048 0.000 0.242 197 D C 0.280 176.607 176.300 0.046 0.000 1.184 197 D CA 0.216 54.218 54.000 0.004 0.000 0.930 197 D CB 0.033 40.778 40.800 -0.093 0.000 1.161 197 D HN 0.250 nan 8.370 nan 0.000 0.447 198 N N 1.954 120.691 118.700 0.061 0.000 2.412 198 N HA 0.030 4.798 4.740 0.048 0.000 0.258 198 N C 0.203 175.810 175.510 0.162 0.000 1.236 198 N CA 0.519 53.631 53.050 0.104 0.000 0.882 198 N CB 0.157 38.695 38.487 0.085 0.000 1.066 198 N HN 0.481 nan 8.380 nan 0.000 0.465 199 H N -0.682 118.426 119.070 0.064 0.000 2.928 199 H HA 0.462 5.048 4.556 0.050 0.000 0.285 199 H C -1.219 174.210 175.328 0.169 0.000 1.438 199 H CA -0.869 55.208 56.048 0.048 0.000 1.176 199 H CB 0.783 30.494 29.762 -0.085 0.000 1.864 199 H HN 0.528 nan 8.280 nan 0.000 0.567 200 Y N -0.444 119.835 120.300 -0.035 0.000 2.609 200 Y HA 0.709 5.285 4.550 0.043 0.000 0.342 200 Y C -1.727 174.074 175.900 -0.165 0.000 1.058 200 Y CA -1.430 56.533 58.100 -0.229 0.000 1.055 200 Y CB 1.564 39.788 38.460 -0.393 0.000 1.292 200 Y HN 0.509 nan 8.280 nan 0.000 0.476 201 L N 2.548 123.741 121.223 -0.051 0.000 2.329 201 L HA 0.608 4.977 4.340 0.048 0.000 0.279 201 L C -0.627 176.281 176.870 0.063 0.000 1.014 201 L CA -1.059 53.722 54.840 -0.098 0.000 0.814 201 L CB 2.185 44.199 42.059 -0.075 0.000 1.257 201 L HN 0.756 nan 8.230 nan 0.000 0.424 202 S N 1.519 117.224 115.700 0.008 0.000 2.457 202 S HA 0.592 5.091 4.470 0.048 0.000 0.289 202 S C -0.960 173.625 174.600 -0.024 0.000 1.163 202 S CA -0.522 57.727 58.200 0.081 0.000 1.078 202 S CB 0.640 63.898 63.200 0.096 0.000 0.987 202 S HN 0.261 nan 8.310 nan 0.000 0.482 203 Y N 1.346 121.634 120.300 -0.020 0.000 2.429 203 Y HA 0.556 5.158 4.550 0.086 0.000 0.342 203 Y C 0.103 176.039 175.900 0.060 0.000 1.004 203 Y CA -0.706 57.396 58.100 0.003 0.000 1.075 203 Y CB 1.852 40.284 38.460 -0.048 0.000 1.214 203 Y HN 0.538 nan 8.280 nan 0.000 0.455 204 Q N 1.102 121.042 119.800 0.234 0.000 2.359 204 Q HA 0.715 5.083 4.340 0.048 0.000 0.274 204 Q C -1.471 174.657 176.000 0.214 0.000 1.074 204 Q CA -0.796 55.136 55.803 0.216 0.000 0.810 204 Q CB 2.616 31.460 28.738 0.176 0.000 1.342 204 Q HN 0.562 nan 8.270 nan 0.000 0.427 205 S N 0.563 116.378 115.700 0.191 0.000 2.540 205 S HA 0.918 5.417 4.470 0.048 0.000 0.275 205 S C -1.546 173.116 174.600 0.103 0.000 1.123 205 S CA -0.801 57.449 58.200 0.083 0.000 0.907 205 S CB 1.804 64.927 63.200 -0.129 0.000 1.081 205 S HN 0.623 nan 8.310 nan 0.000 0.476 206 A N 3.073 125.927 122.820 0.056 0.000 2.335 206 A HA 0.779 5.128 4.320 0.048 0.000 0.304 206 A C -0.979 176.609 177.584 0.006 0.000 1.118 206 A CA -0.645 51.427 52.037 0.060 0.000 0.757 206 A CB 0.529 19.577 19.000 0.080 0.000 1.188 206 A HN 0.751 nan 8.150 nan 0.000 0.460 207 L N 2.332 123.535 121.223 -0.034 0.000 2.322 207 L HA 0.792 5.161 4.340 0.048 0.000 0.279 207 L C 0.508 177.405 176.870 0.044 0.000 1.036 207 L CA -0.437 54.328 54.840 -0.125 0.000 0.807 207 L CB 1.708 43.444 42.059 -0.538 0.000 1.226 207 L HN 0.885 nan 8.230 nan 0.000 0.433 208 S N 1.216 117.019 115.700 0.171 0.000 2.688 208 S HA 0.690 5.189 4.470 0.048 0.000 0.275 208 S C -1.330 173.383 174.600 0.187 0.000 1.175 208 S CA -1.150 57.188 58.200 0.230 0.000 0.818 208 S CB 2.531 65.798 63.200 0.112 0.000 1.157 208 S HN 0.400 nan 8.310 nan 0.000 0.482 209 K N 0.924 121.388 120.400 0.107 0.000 2.318 209 K HA 0.501 4.850 4.320 0.048 0.000 0.249 209 K C -1.607 175.111 176.600 0.197 0.000 0.942 209 K CA -0.553 55.800 56.287 0.110 0.000 0.808 209 K CB 1.726 34.208 32.500 -0.030 0.000 1.189 209 K HN 0.801 nan 8.250 nan 0.000 0.428 210 D N 3.235 123.857 120.400 0.369 0.000 2.316 210 D HA 0.145 4.814 4.640 0.048 0.000 0.245 210 D C -1.494 174.810 176.300 0.008 0.000 1.171 210 D CA -2.040 51.988 54.000 0.047 0.000 0.856 210 D CB 1.258 41.954 40.800 -0.173 0.000 1.090 210 D HN 0.074 nan 8.370 nan 0.000 0.476 211 P HA -0.072 nan 4.420 nan 0.000 0.222 211 P C 0.427 177.708 177.300 -0.031 0.000 1.147 211 P CA 0.650 63.748 63.100 -0.003 0.000 0.790 211 P CB 0.439 32.136 31.700 -0.004 0.000 0.780 212 N N -0.298 118.363 118.700 -0.065 0.000 2.280 212 N HA 0.000 4.769 4.740 0.048 0.000 0.192 212 N C 0.306 175.749 175.510 -0.111 0.000 1.109 212 N CA 0.319 53.325 53.050 -0.074 0.000 0.855 212 N CB 0.165 38.611 38.487 -0.068 0.000 0.974 212 N HN 0.224 nan 8.380 nan 0.000 0.482 213 E N 1.269 121.360 120.200 -0.182 0.000 2.109 213 E HA 0.178 4.557 4.350 0.048 0.000 0.278 213 E C 0.489 176.998 176.600 -0.153 0.000 0.954 213 E CA -0.249 55.978 56.400 -0.287 0.000 0.779 213 E CB 0.710 29.962 29.700 -0.746 0.000 1.093 213 E HN -0.208 nan 8.360 nan 0.000 0.401 214 K N 3.386 123.740 120.400 -0.076 0.000 2.356 214 K HA 0.166 4.515 4.320 0.048 0.000 0.195 214 K C 0.248 176.872 176.600 0.040 0.000 1.037 214 K CA 0.139 56.423 56.287 -0.005 0.000 1.014 214 K CB 0.284 32.780 32.500 -0.006 0.000 0.815 214 K HN 0.408 nan 8.250 nan 0.000 0.507 215 R N 1.463 121.984 120.500 0.036 0.000 2.637 215 R HA 0.060 4.429 4.340 0.048 0.000 0.269 215 R C -0.016 176.427 176.300 0.237 0.000 1.089 215 R CA -0.465 55.697 56.100 0.104 0.000 1.177 215 R CB 0.331 30.680 30.300 0.081 0.000 1.091 215 R HN -0.082 nan 8.270 nan 0.000 0.540 216 D N 1.718 122.278 120.400 0.266 0.000 2.348 216 D HA 0.039 4.708 4.640 0.048 0.000 0.253 216 D C -0.639 175.968 176.300 0.511 0.000 1.161 216 D CA 0.455 54.675 54.000 0.367 0.000 0.876 216 D CB 0.390 41.389 40.800 0.332 0.000 1.160 216 D HN 0.533 nan 8.370 nan 0.000 0.459 217 H N 1.635 120.768 119.070 0.106 0.000 2.981 217 H HA 0.510 5.096 4.556 0.050 0.000 0.327 217 H C -1.710 173.009 175.328 -1.016 0.000 1.342 217 H CA -1.121 54.712 56.048 -0.358 0.000 1.123 217 H CB 0.894 30.552 29.762 -0.172 0.000 1.851 217 H HN 0.435 nan 8.280 nan 0.000 0.531 218 M N 2.227 121.188 119.600 -1.066 0.000 2.324 218 M HA 0.467 4.976 4.480 0.048 0.000 0.288 218 M C -2.065 174.149 176.300 -0.143 0.000 1.097 218 M CA -0.778 54.104 55.300 -0.697 0.000 0.928 218 M CB 2.169 34.319 32.600 -0.751 0.000 1.648 218 M HN 0.375 nan 8.290 nan 0.000 0.460 219 V N 5.135 125.036 119.914 -0.021 0.000 2.394 219 V HA 0.596 4.745 4.120 0.048 0.000 0.282 219 V C -0.927 175.188 176.094 0.034 0.000 1.031 219 V CA -0.704 61.602 62.300 0.010 0.000 0.881 219 V CB 1.452 33.291 31.823 0.027 0.000 0.982 219 V HN 0.772 nan 8.190 nan 0.000 0.451 220 L N 6.400 127.648 121.223 0.042 0.000 2.385 220 L HA 0.790 5.159 4.340 0.048 0.000 0.273 220 L C -1.166 175.697 176.870 -0.011 0.000 0.990 220 L CA -0.466 54.409 54.840 0.059 0.000 0.821 220 L CB 1.741 43.933 42.059 0.222 0.000 1.279 220 L HN 0.627 nan 8.230 nan 0.000 0.412 221 L N 4.100 125.303 121.223 -0.034 0.000 2.356 221 L HA 0.655 5.023 4.340 0.048 0.000 0.277 221 L C -1.095 175.709 176.870 -0.109 0.000 0.996 221 L CA 0.150 54.928 54.840 -0.104 0.000 0.822 221 L CB 1.724 43.737 42.059 -0.077 0.000 1.256 221 L HN 0.741 nan 8.230 nan 0.000 0.413 222 E N 4.178 124.250 120.200 -0.212 0.000 2.248 222 E HA 0.472 4.851 4.350 0.048 0.000 0.267 222 E C -1.726 174.667 176.600 -0.344 0.000 0.877 222 E CA -0.542 55.780 56.400 -0.129 0.000 0.759 222 E CB 2.107 31.797 29.700 -0.016 0.000 1.182 222 E HN 0.457 nan 8.360 nan 0.000 0.418 223 F N 1.391 121.325 119.950 -0.026 0.000 2.482 223 F HA 0.458 5.016 4.527 0.052 0.000 0.331 223 F C -0.395 175.297 175.800 -0.180 0.000 1.115 223 F CA -0.740 57.221 58.000 -0.065 0.000 0.955 223 F CB 1.734 40.717 39.000 -0.028 0.000 1.136 223 F HN 0.086 nan 8.300 nan 0.000 0.452 224 V N 2.079 121.957 119.914 -0.060 0.000 2.668 224 V HA 0.633 4.782 4.120 0.048 0.000 0.304 224 V C -0.749 175.214 176.094 -0.218 0.000 1.071 224 V CA -0.680 61.402 62.300 -0.363 0.000 0.894 224 V CB 2.119 33.520 31.823 -0.703 0.000 1.008 224 V HN 0.790 nan 8.190 nan 0.000 0.425 225 T N 3.054 117.468 114.554 -0.233 0.000 2.916 225 T HA 0.725 5.104 4.350 0.048 0.000 0.298 225 T C -0.014 174.486 174.700 -0.332 0.000 1.031 225 T CA -0.334 61.632 62.100 -0.222 0.000 0.993 225 T CB 1.890 70.677 68.868 -0.134 0.000 1.045 225 T HN 1.014 nan 8.240 nan 0.000 0.454 226 A N 2.072 124.587 122.820 -0.509 0.000 2.388 226 A HA 0.863 5.212 4.320 0.048 0.000 0.257 226 A C 0.357 177.642 177.584 -0.498 0.000 1.095 226 A CA -0.130 51.518 52.037 -0.650 0.000 0.791 226 A CB 0.014 18.190 19.000 -1.373 0.000 1.029 226 A HN 1.288 nan 8.150 nan 0.000 0.489 227 A N 0.108 122.557 122.820 -0.619 0.000 2.515 227 A HA 0.800 5.149 4.320 0.048 0.000 0.299 227 A C 0.641 177.827 177.584 -0.662 0.000 1.179 227 A CA -0.010 51.652 52.037 -0.625 0.000 0.656 227 A CB 0.011 18.593 19.000 -0.696 0.000 1.306 227 A HN 2.645 nan 8.150 nan 0.000 0.459 228 G N -1.433 107.192 108.800 -0.291 0.000 2.141 228 G HA2 -0.113 3.876 3.960 0.048 0.000 0.231 228 G HA3 -0.113 3.876 3.960 0.048 0.000 0.231 228 G C -0.086 174.873 174.900 0.098 0.000 0.984 228 G CA 0.376 45.528 45.100 0.086 0.000 0.660 228 G HN 1.183 nan 8.290 nan 0.000 0.525 229 I N 2.536 123.141 120.570 0.060 0.000 2.926 229 I HA 0.185 4.384 4.170 0.048 0.000 0.295 229 I C 1.201 177.452 176.117 0.223 0.000 1.463 229 I CA -0.057 61.301 61.300 0.097 0.000 0.892 229 I CB 0.530 38.530 38.000 -0.001 0.000 1.874 229 I HN 0.289 nan 8.210 nan 0.000 0.620 230 T N 0.000 114.644 114.554 0.150 0.000 3.816 230 T HA 0.000 4.379 4.350 0.048 0.000 0.228 230 T CA 0.000 62.131 62.100 0.052 0.000 1.349 230 T CB 0.000 68.874 68.868 0.010 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658