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 2zuj_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLAPLPPHVP EHLVFDFDMY NPSNLSAGVQ EAWAVLQESN VPDLVWTRCN DATA SEQUENCE GGHWIATRGQ LIREAYEDYR HFSSECPFIP REAGEAYDFI PTSMDPPEQR DATA SEQUENCE QFRALANQVV GMPVVDKLEN RIQELACSLI ESLRPQGQCN FTEDYAEPFP DATA SEQUENCE IRIFMLLAGL PEEDIPHLKY LTDQMTRPDG SMTFAEAKEA LYDYLIPIIE DATA SEQUENCE QRRQKPGTDA ISIVANGQVN GRPITSDEAK RMCGLLLVGG LDTVVNFLSF DATA SEQUENCE SMEFLAKSPE HRQELIERPE RIPAACEELL RRFSLVALGR ILTSDYEFHG DATA SEQUENCE VQLKKGDQIL LPQMLSGLDE RENACPMHVD FSRQKVSHTT FGHGSHLCLG DATA SEQUENCE QHLARREIIV TLKEWLTRIP DFSIAPGAQI QHKSGIVSGV QALPLVWDPA DATA SEQUENCE TTKAV 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.503 175.510 -0.012 0.000 1.280 10 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 10 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 11 L N 1.506 122.723 121.223 -0.010 0.000 2.264 11 L HA 0.832 5.190 4.340 0.029 0.000 0.289 11 L C 0.365 177.242 176.870 0.012 0.000 1.044 11 L CA -1.061 53.774 54.840 -0.008 0.000 0.807 11 L CB 1.390 43.441 42.059 -0.012 0.000 1.192 11 L HN 0.229 nan 8.230 nan 0.000 0.425 12 A N 5.494 128.331 122.820 0.028 0.000 2.388 12 A HA 0.539 4.877 4.320 0.029 0.000 0.257 12 A C -2.226 175.398 177.584 0.067 0.000 1.095 12 A CA -1.241 50.829 52.037 0.055 0.000 0.791 12 A CB -0.281 18.768 19.000 0.082 0.000 1.029 12 A HN 0.470 nan 8.150 nan 0.000 0.489 13 P HA 0.048 nan 4.420 nan 0.000 0.261 13 P C -0.356 176.956 177.300 0.019 0.000 1.173 13 P CA -0.026 63.089 63.100 0.024 0.000 0.760 13 P CB 0.189 31.899 31.700 0.016 0.000 0.783 14 L N 7.377 128.581 121.223 -0.032 0.000 2.477 14 L HA 0.199 4.556 4.340 0.029 0.000 0.272 14 L C -1.988 174.744 176.870 -0.230 0.000 1.157 14 L CA -1.361 53.392 54.840 -0.145 0.000 0.889 14 L CB -0.654 41.302 42.059 -0.173 0.000 1.158 14 L HN 0.321 nan 8.230 nan 0.000 0.473 15 P HA 0.127 nan 4.420 nan 0.000 0.267 15 P C -2.146 174.971 177.300 -0.305 0.000 1.200 15 P CA -0.932 61.981 63.100 -0.312 0.000 0.772 15 P CB 0.037 31.466 31.700 -0.452 0.000 0.855 16 P HA -0.176 nan 4.420 nan 0.000 0.221 16 P C 1.040 178.312 177.300 -0.047 0.000 1.145 16 P CA 1.449 64.515 63.100 -0.057 0.000 0.795 16 P CB -0.409 31.298 31.700 0.013 0.000 0.775 17 H N -2.155 116.843 119.070 -0.120 0.000 2.539 17 H HA 0.160 4.733 4.556 0.029 0.000 0.267 17 H C -0.095 175.184 175.328 -0.082 0.000 0.982 17 H CA 0.114 56.121 56.048 -0.067 0.000 1.146 17 H CB -0.529 29.227 29.762 -0.010 0.000 1.382 17 H HN -0.093 nan 8.280 nan 0.000 0.577 18 V N 5.380 124.917 119.914 -0.629 0.000 2.383 18 V HA 0.240 4.377 4.120 0.029 0.000 0.275 18 V C -2.032 173.869 176.094 -0.322 0.000 1.036 18 V CA -1.649 60.298 62.300 -0.590 0.000 0.889 18 V CB 1.595 32.684 31.823 -1.224 0.000 0.985 18 V HN 0.240 nan 8.190 nan 0.000 0.459 19 P HA 0.262 nan 4.420 nan 0.000 0.278 19 P C 0.571 177.774 177.300 -0.162 0.000 1.238 19 P CA -0.335 62.693 63.100 -0.119 0.000 0.794 19 P CB 1.356 33.021 31.700 -0.057 0.000 0.955 20 E N 1.269 121.430 120.200 -0.065 0.000 2.160 20 E HA -0.207 4.160 4.350 0.029 0.000 0.195 20 E C 1.687 178.264 176.600 -0.037 0.000 0.991 20 E CA 1.349 57.715 56.400 -0.056 0.000 0.810 20 E CB -0.479 29.208 29.700 -0.021 0.000 0.742 20 E HN 0.674 nan 8.360 nan 0.000 0.466 21 H N -0.377 118.702 119.070 0.016 0.000 2.545 21 H HA 0.015 4.588 4.556 0.028 0.000 0.282 21 H C 1.669 177.097 175.328 0.167 0.000 1.020 21 H CA 0.522 56.602 56.048 0.054 0.000 1.243 21 H CB -0.265 29.535 29.762 0.063 0.000 1.377 21 H HN 0.147 nan 8.280 nan 0.000 0.581 22 L N 1.385 122.483 121.223 -0.207 0.000 2.607 22 L HA 0.180 4.537 4.340 0.029 0.000 0.228 22 L C 0.171 177.221 176.870 0.301 0.000 1.123 22 L CA -0.244 54.661 54.840 0.110 0.000 0.890 22 L CB 0.729 42.833 42.059 0.075 0.000 1.103 22 L HN -0.015 nan 8.230 nan 0.000 0.468 23 V N 0.784 120.756 119.914 0.097 0.000 2.455 23 V HA 0.145 4.283 4.120 0.029 0.000 0.273 23 V C -0.532 175.493 176.094 -0.114 0.000 1.045 23 V CA 0.280 62.623 62.300 0.072 0.000 0.976 23 V CB 0.510 32.323 31.823 -0.015 0.000 0.993 23 V HN 0.045 nan 8.190 nan 0.000 0.475 24 F N 2.460 122.420 119.950 0.018 0.000 2.745 24 F HA 0.348 4.894 4.527 0.032 0.000 0.343 24 F C 0.306 176.090 175.800 -0.027 0.000 1.196 24 F CA -0.803 57.197 58.000 0.001 0.000 1.021 24 F CB 1.610 40.612 39.000 0.002 0.000 1.297 24 F HN 0.429 nan 8.300 nan 0.000 0.486 25 D N 4.041 124.480 120.400 0.065 0.000 2.767 25 D HA -0.020 4.638 4.640 0.029 0.000 0.231 25 D C -0.154 176.145 176.300 -0.002 0.000 1.105 25 D CA 0.236 54.228 54.000 -0.013 0.000 1.024 25 D CB -0.159 40.612 40.800 -0.048 0.000 1.123 25 D HN 0.199 nan 8.370 nan 0.000 0.470 26 F N 1.815 121.680 119.950 -0.143 0.000 2.456 26 F HA 0.091 4.636 4.527 0.031 0.000 0.358 26 F C 0.519 176.178 175.800 -0.235 0.000 1.095 26 F CA -0.550 57.328 58.000 -0.204 0.000 1.216 26 F CB 0.792 39.639 39.000 -0.254 0.000 1.125 26 F HN -0.126 nan 8.300 nan 0.000 0.549 27 D N 7.216 127.098 120.400 -0.864 0.000 2.454 27 D HA 0.107 4.764 4.640 0.029 0.000 0.225 27 D C 0.904 176.665 176.300 -0.898 0.000 1.081 27 D CA -0.463 53.177 54.000 -0.600 0.000 0.864 27 D CB 0.892 41.486 40.800 -0.344 0.000 1.040 27 D HN 0.729 nan 8.370 nan 0.000 0.517 28 M N 1.971 121.201 119.600 -0.617 0.000 2.446 28 M HA -0.104 4.393 4.480 0.029 0.000 0.263 28 M C 0.208 176.271 176.300 -0.395 0.000 1.066 28 M CA 1.248 56.216 55.300 -0.554 0.000 1.087 28 M CB -0.220 32.243 32.600 -0.228 0.000 1.406 28 M HN 0.186 nan 8.290 nan 0.000 0.459 29 Y N 0.385 120.618 120.300 -0.110 0.000 2.482 29 Y HA 0.260 4.829 4.550 0.031 0.000 0.270 29 Y C 0.419 176.284 175.900 -0.058 0.000 1.152 29 Y CA -0.059 58.023 58.100 -0.029 0.000 1.292 29 Y CB 0.292 38.742 38.460 -0.017 0.000 1.070 29 Y HN 0.466 nan 8.280 nan 0.000 0.528 30 N N 0.072 118.738 118.700 -0.058 0.000 2.805 30 N HA 0.118 4.875 4.740 0.029 0.000 0.216 30 N C -3.343 172.035 175.510 -0.221 0.000 1.447 30 N CA -1.384 51.622 53.050 -0.073 0.000 0.785 30 N CB 0.700 39.171 38.487 -0.027 0.000 1.458 30 N HN -0.225 nan 8.380 nan 0.000 0.547 31 P HA 0.110 nan 4.420 nan 0.000 0.271 31 P C 0.898 178.072 177.300 -0.211 0.000 1.216 31 P CA -0.056 62.739 63.100 -0.507 0.000 0.776 31 P CB 1.178 32.541 31.700 -0.562 0.000 0.881 32 S N 1.683 117.276 115.700 -0.178 0.000 2.419 32 S HA -0.200 4.287 4.470 0.029 0.000 0.233 32 S C 1.272 175.861 174.600 -0.019 0.000 1.016 32 S CA 1.287 59.444 58.200 -0.073 0.000 0.974 32 S CB -0.887 62.285 63.200 -0.047 0.000 0.786 32 S HN 0.510 nan 8.310 nan 0.000 0.492 33 N N 0.424 119.130 118.700 0.009 0.000 2.327 33 N HA 0.221 4.978 4.740 0.029 0.000 0.231 33 N C 0.905 176.451 175.510 0.061 0.000 1.130 33 N CA -0.161 52.915 53.050 0.043 0.000 0.845 33 N CB -0.241 38.286 38.487 0.066 0.000 1.073 33 N HN 0.328 nan 8.380 nan 0.000 0.496 34 L N 0.323 121.577 121.223 0.051 0.000 2.127 34 L HA -0.134 4.223 4.340 0.029 0.000 0.211 34 L C 2.145 179.056 176.870 0.069 0.000 1.089 34 L CA 1.833 56.727 54.840 0.090 0.000 0.757 34 L CB -0.954 41.154 42.059 0.083 0.000 0.899 34 L HN 0.365 nan 8.230 nan 0.000 0.434 35 S N -0.767 114.955 115.700 0.036 0.000 2.419 35 S HA -0.160 4.327 4.470 0.029 0.000 0.235 35 S C 2.026 176.623 174.600 -0.006 0.000 1.019 35 S CA 0.839 59.045 58.200 0.010 0.000 0.982 35 S CB -0.928 62.278 63.200 0.010 0.000 0.789 35 S HN 0.502 nan 8.310 nan 0.000 0.490 36 A N 1.257 124.090 122.820 0.023 0.000 2.168 36 A HA 0.519 4.857 4.320 0.029 0.000 0.215 36 A C 1.275 178.875 177.584 0.027 0.000 1.152 36 A CA 0.575 52.629 52.037 0.029 0.000 0.716 36 A CB -1.028 18.003 19.000 0.052 0.000 0.794 36 A HN 1.724 nan 8.150 nan 0.000 0.465 37 G N -2.543 106.263 108.800 0.010 0.000 2.697 37 G HA2 0.097 4.074 3.960 0.029 0.000 0.684 37 G HA3 0.097 4.074 3.960 0.029 0.000 0.684 37 G C 0.348 175.432 174.900 0.307 0.000 1.274 37 G CA -0.135 45.014 45.100 0.080 0.000 0.806 37 G HN 0.900 nan 8.290 nan 0.000 0.644 38 V N 1.514 121.790 119.914 0.603 0.000 2.453 38 V HA -0.113 4.024 4.120 0.029 0.000 0.247 38 V C 2.646 178.954 176.094 0.356 0.000 1.048 38 V CA 3.255 65.826 62.300 0.452 0.000 1.049 38 V CB -0.271 31.813 31.823 0.434 0.000 0.672 38 V HN 0.802 nan 8.190 nan 0.000 0.457 39 Q N 0.122 120.016 119.800 0.156 0.000 2.084 39 Q HA -0.227 4.130 4.340 0.029 0.000 0.202 39 Q C 2.083 178.165 176.000 0.137 0.000 0.978 39 Q CA 2.282 58.116 55.803 0.052 0.000 0.844 39 Q CB -0.319 28.358 28.738 -0.101 0.000 0.898 39 Q HN 0.698 nan 8.270 nan 0.000 0.426 40 E N 0.202 120.488 120.200 0.143 0.000 2.110 40 E HA -0.163 4.204 4.350 0.029 0.000 0.193 40 E C 1.827 178.524 176.600 0.161 0.000 0.988 40 E CA 1.265 57.738 56.400 0.121 0.000 0.804 40 E CB -0.356 29.407 29.700 0.104 0.000 0.745 40 E HN 0.418 nan 8.360 nan 0.000 0.458 41 A N -0.108 122.851 122.820 0.231 0.000 1.902 41 A HA -0.166 4.171 4.320 0.029 0.000 0.217 41 A C 1.732 179.494 177.584 0.297 0.000 1.181 41 A CA 1.297 53.477 52.037 0.238 0.000 0.623 41 A CB -0.920 18.223 19.000 0.239 0.000 0.818 41 A HN 0.365 nan 8.150 nan 0.000 0.443 42 W N -0.436 120.957 121.300 0.154 0.000 2.436 42 W HA 0.173 4.849 4.660 0.026 0.000 0.284 42 W C 2.563 179.015 176.519 -0.112 0.000 1.225 42 W CA 0.894 58.262 57.345 0.038 0.000 1.271 42 W CB -0.258 29.199 29.460 -0.005 0.000 1.114 42 W HN 0.350 nan 8.180 nan 0.000 0.559 43 A N 0.451 123.362 122.820 0.153 0.000 2.172 43 A HA -0.073 4.264 4.320 0.029 0.000 0.216 43 A C 1.987 179.570 177.584 -0.002 0.000 1.154 43 A CA 1.567 53.628 52.037 0.040 0.000 0.701 43 A CB -1.177 17.839 19.000 0.027 0.000 0.789 43 A HN 0.255 nan 8.150 nan 0.000 0.465 44 V N -2.199 117.724 119.914 0.015 0.000 2.720 44 V HA -0.173 3.965 4.120 0.029 0.000 0.256 44 V C 1.911 177.958 176.094 -0.078 0.000 1.082 44 V CA 1.907 64.205 62.300 -0.002 0.000 1.101 44 V CB -0.904 30.952 31.823 0.054 0.000 0.693 44 V HN 0.457 nan 8.190 nan 0.000 0.479 45 L N -0.268 120.853 121.223 -0.170 0.000 2.465 45 L HA 0.004 4.362 4.340 0.029 0.000 0.224 45 L C 2.393 179.142 176.870 -0.201 0.000 1.145 45 L CA 1.161 55.846 54.840 -0.258 0.000 0.834 45 L CB -0.403 41.425 42.059 -0.385 0.000 0.944 45 L HN 0.430 nan 8.230 nan 0.000 0.451 46 Q N -0.619 119.103 119.800 -0.130 0.000 2.172 46 Q HA 0.142 4.499 4.340 0.029 0.000 0.217 46 Q C -0.164 175.788 176.000 -0.081 0.000 0.832 46 Q CA -0.180 55.560 55.803 -0.106 0.000 1.010 46 Q CB 0.651 29.341 28.738 -0.081 0.000 1.133 46 Q HN 0.452 nan 8.270 nan 0.000 0.489 47 E N 0.587 120.740 120.200 -0.077 0.000 2.390 47 E HA -0.008 4.359 4.350 0.029 0.000 0.261 47 E C 0.893 177.461 176.600 -0.053 0.000 1.076 47 E CA 0.260 56.632 56.400 -0.046 0.000 0.905 47 E CB 0.878 30.567 29.700 -0.019 0.000 0.984 47 E HN 0.178 nan 8.360 nan 0.000 0.427 48 S N 2.003 117.686 115.700 -0.029 0.000 2.400 48 S HA -0.210 4.278 4.470 0.029 0.000 0.232 48 S C 1.282 175.869 174.600 -0.021 0.000 1.025 48 S CA 1.431 59.615 58.200 -0.027 0.000 0.993 48 S CB -0.254 62.938 63.200 -0.013 0.000 0.808 48 S HN 0.679 nan 8.310 nan 0.000 0.478 49 N N 1.307 120.006 118.700 -0.002 0.000 2.398 49 N HA 0.021 4.778 4.740 0.029 0.000 0.188 49 N C -0.154 175.359 175.510 0.005 0.000 1.122 49 N CA 0.086 53.157 53.050 0.035 0.000 0.866 49 N CB -0.161 38.379 38.487 0.088 0.000 0.970 49 N HN 0.357 nan 8.380 nan 0.000 0.462 50 V N 2.662 122.492 119.914 -0.139 0.000 2.383 50 V HA 0.313 4.451 4.120 0.029 0.000 0.275 50 V C -1.923 173.985 176.094 -0.310 0.000 1.036 50 V CA -1.494 60.544 62.300 -0.436 0.000 0.889 50 V CB 1.101 32.610 31.823 -0.523 0.000 0.985 50 V HN 0.059 nan 8.190 nan 0.000 0.459 51 P HA 0.121 nan 4.420 nan 0.000 0.271 51 P C 0.342 177.550 177.300 -0.153 0.000 1.238 51 P CA -0.216 62.810 63.100 -0.124 0.000 0.794 51 P CB 0.668 32.364 31.700 -0.007 0.000 0.959 52 D N -0.755 119.580 120.400 -0.108 0.000 2.219 52 D HA -0.013 4.645 4.640 0.029 0.000 0.205 52 D C 0.296 176.523 176.300 -0.121 0.000 0.970 52 D CA 1.347 55.264 54.000 -0.138 0.000 0.851 52 D CB -0.103 40.594 40.800 -0.171 0.000 0.943 52 D HN 0.049 nan 8.370 nan 0.000 0.488 53 L N 0.648 121.835 121.223 -0.059 0.000 2.441 53 L HA 0.345 4.702 4.340 0.029 0.000 0.270 53 L C -0.814 176.159 176.870 0.172 0.000 0.973 53 L CA -1.028 53.834 54.840 0.037 0.000 0.842 53 L CB 1.746 43.799 42.059 -0.011 0.000 1.239 53 L HN -0.161 nan 8.230 nan 0.000 0.406 54 V N 1.681 121.740 119.914 0.241 0.000 3.046 54 V HA 0.684 4.821 4.120 0.029 0.000 0.316 54 V C -1.208 175.171 176.094 0.476 0.000 1.104 54 V CA -0.781 61.716 62.300 0.329 0.000 1.006 54 V CB 2.115 34.011 31.823 0.121 0.000 1.058 54 V HN 0.920 nan 8.190 nan 0.000 0.440 55 W N 1.989 123.346 121.300 0.093 0.000 2.529 55 W HA 0.643 5.320 4.660 0.029 0.000 0.321 55 W C -0.855 175.538 176.519 -0.209 0.000 1.047 55 W CA -0.228 56.947 57.345 -0.284 0.000 1.216 55 W CB 1.945 31.020 29.460 -0.642 0.000 1.357 55 W HN 0.870 nan 8.180 nan 0.000 0.489 56 T N 5.138 119.170 114.554 -0.870 0.000 2.859 56 T HA 0.370 4.737 4.350 0.029 0.000 0.281 56 T C 0.966 175.153 174.700 -0.855 0.000 1.005 56 T CA -0.448 61.263 62.100 -0.649 0.000 1.025 56 T CB 1.165 69.706 68.868 -0.545 0.000 0.977 56 T HN 0.629 nan 8.240 nan 0.000 0.458 57 R N 1.915 122.228 120.500 -0.312 0.000 2.310 57 R HA 0.189 4.546 4.340 0.029 0.000 0.202 57 R C 0.616 176.826 176.300 -0.149 0.000 0.933 57 R CA -0.183 55.839 56.100 -0.130 0.000 1.054 57 R CB -0.310 30.012 30.300 0.037 0.000 0.985 57 R HN 0.551 nan 8.270 nan 0.000 0.489 58 C N 1.372 120.550 119.300 -0.203 0.000 2.656 58 C HA 0.082 4.559 4.460 0.029 0.000 0.391 58 C C 0.952 175.912 174.990 -0.050 0.000 1.300 58 C CA -0.337 58.613 59.018 -0.114 0.000 2.302 58 C CB -0.103 27.566 27.740 -0.118 0.000 2.655 58 C HN 0.685 nan 8.230 nan 0.000 0.656 59 N N 0.390 119.108 118.700 0.029 0.000 2.721 59 N HA -0.158 4.600 4.740 0.029 0.000 0.249 59 N C 0.708 176.271 175.510 0.088 0.000 1.072 59 N CA 0.946 54.056 53.050 0.099 0.000 0.710 59 N CB -1.175 37.437 38.487 0.209 0.000 0.993 59 N HN 1.375 nan 8.380 nan 0.000 0.547 60 G N -1.933 106.891 108.800 0.041 0.000 2.213 60 G HA2 0.127 4.104 3.960 0.029 0.000 0.236 60 G HA3 0.127 4.104 3.960 0.029 0.000 0.236 60 G C 0.521 175.445 174.900 0.039 0.000 0.991 60 G CA 0.294 45.423 45.100 0.049 0.000 0.629 60 G HN 1.588 nan 8.290 nan 0.000 0.517 61 G N -0.683 108.065 108.800 -0.088 0.000 3.338 61 G HA2 0.577 4.554 3.960 0.029 0.000 0.686 61 G HA3 0.577 4.554 3.960 0.029 0.000 0.686 61 G C -0.557 173.881 174.900 -0.770 0.000 1.053 61 G CA 0.567 45.423 45.100 -0.406 0.000 0.852 61 G HN 2.794 nan 8.290 nan 0.000 0.545 62 H N -1.556 116.522 119.070 -1.653 0.000 3.037 62 H HA 0.659 5.232 4.556 0.028 0.000 0.336 62 H C -0.520 174.123 175.328 -1.140 0.000 1.323 62 H CA -1.626 53.715 56.048 -1.179 0.000 1.159 62 H CB 0.191 29.705 29.762 -0.413 0.000 1.882 62 H HN 0.650 nan 8.280 nan 0.000 0.535 63 W N 1.068 122.295 121.300 -0.121 0.000 2.161 63 W HA 0.561 5.237 4.660 0.028 0.000 0.344 63 W C -0.234 176.343 176.519 0.096 0.000 1.262 63 W CA -0.481 56.917 57.345 0.089 0.000 1.270 63 W CB 0.683 30.302 29.460 0.266 0.000 1.126 63 W HN 0.439 nan 8.180 nan 0.000 0.598 64 I N 2.388 123.153 120.570 0.326 0.000 2.512 64 I HA 0.370 4.558 4.170 0.029 0.000 0.287 64 I C -0.244 175.943 176.117 0.117 0.000 1.069 64 I CA -1.190 60.218 61.300 0.180 0.000 1.056 64 I CB 1.438 39.464 38.000 0.043 0.000 1.229 64 I HN 0.434 nan 8.210 nan 0.000 0.429 65 A N 3.292 126.147 122.820 0.060 0.000 2.362 65 A HA 0.480 4.817 4.320 0.029 0.000 0.276 65 A C 0.963 178.514 177.584 -0.055 0.000 1.153 65 A CA -0.068 51.959 52.037 -0.016 0.000 0.813 65 A CB 0.143 19.109 19.000 -0.056 0.000 1.081 65 A HN 0.866 nan 8.150 nan 0.000 0.507 66 T N -0.161 114.336 114.554 -0.094 0.000 3.069 66 T HA 0.256 4.624 4.350 0.029 0.000 0.252 66 T C 0.596 175.230 174.700 -0.110 0.000 1.053 66 T CA -0.067 61.964 62.100 -0.116 0.000 0.964 66 T CB 0.070 68.840 68.868 -0.163 0.000 1.005 66 T HN 0.526 nan 8.240 nan 0.000 0.532 67 R N 0.121 120.550 120.500 -0.117 0.000 2.750 67 R HA 0.574 4.931 4.340 0.029 0.000 0.281 67 R C 1.449 177.685 176.300 -0.108 0.000 0.972 67 R CA -0.297 55.735 56.100 -0.114 0.000 0.912 67 R CB 1.281 31.502 30.300 -0.131 0.000 1.187 67 R HN 0.204 nan 8.270 nan 0.000 0.464 68 G N 1.129 109.874 108.800 -0.092 0.000 2.505 68 G HA2 -0.347 3.631 3.960 0.029 0.000 0.220 68 G HA3 -0.347 3.631 3.960 0.029 0.000 0.220 68 G C 1.057 175.899 174.900 -0.096 0.000 1.145 68 G CA 0.932 45.978 45.100 -0.089 0.000 0.761 68 G HN 0.645 nan 8.290 nan 0.000 0.571 69 Q N -0.584 119.160 119.800 -0.093 0.000 2.061 69 Q HA -0.118 4.239 4.340 0.029 0.000 0.204 69 Q C 2.556 178.506 176.000 -0.083 0.000 0.984 69 Q CA 1.353 57.111 55.803 -0.075 0.000 0.846 69 Q CB -0.177 28.524 28.738 -0.061 0.000 0.902 69 Q HN 0.429 nan 8.270 nan 0.000 0.421 70 L N 0.193 121.309 121.223 -0.179 0.000 2.109 70 L HA -0.130 4.227 4.340 0.029 0.000 0.207 70 L C 2.208 179.047 176.870 -0.052 0.000 1.086 70 L CA 1.178 55.904 54.840 -0.190 0.000 0.760 70 L CB -0.340 41.506 42.059 -0.355 0.000 0.910 70 L HN 0.278 nan 8.230 nan 0.000 0.437 71 I N -0.900 119.615 120.570 -0.092 0.000 2.179 71 I HA -0.318 3.869 4.170 0.029 0.000 0.242 71 I C 2.631 178.740 176.117 -0.013 0.000 1.088 71 I CA 1.233 62.477 61.300 -0.093 0.000 1.357 71 I CB -0.270 37.714 38.000 -0.027 0.000 1.051 71 I HN 0.192 nan 8.210 nan 0.000 0.409 72 R N 0.419 120.900 120.500 -0.032 0.000 2.083 72 R HA -0.222 4.135 4.340 0.029 0.000 0.237 72 R C 2.268 178.666 176.300 0.164 0.000 1.137 72 R CA 1.688 57.746 56.100 -0.070 0.000 0.951 72 R CB -0.423 29.679 30.300 -0.329 0.000 0.851 72 R HN 0.402 nan 8.270 nan 0.000 0.434 73 E N 0.430 120.713 120.200 0.138 0.000 2.085 73 E HA -0.201 4.166 4.350 0.029 0.000 0.194 73 E C 1.881 178.585 176.600 0.173 0.000 0.994 73 E CA 1.255 57.800 56.400 0.242 0.000 0.801 73 E CB 0.001 29.925 29.700 0.373 0.000 0.743 73 E HN 0.407 nan 8.360 nan 0.000 0.453 74 A N -0.227 122.526 122.820 -0.111 0.000 1.929 74 A HA -0.122 4.216 4.320 0.029 0.000 0.216 74 A C 1.746 179.161 177.584 -0.282 0.000 1.176 74 A CA 0.855 52.485 52.037 -0.679 0.000 0.628 74 A CB -0.599 17.537 19.000 -1.441 0.000 0.816 74 A HN 0.338 nan 8.150 nan 0.000 0.444 75 Y N 0.606 120.914 120.300 0.013 0.000 2.352 75 Y HA -0.103 4.463 4.550 0.027 0.000 0.292 75 Y C 2.342 178.378 175.900 0.227 0.000 1.136 75 Y CA 1.401 59.590 58.100 0.148 0.000 1.227 75 Y CB -0.250 38.336 38.460 0.210 0.000 0.991 75 Y HN 0.469 nan 8.280 nan 0.000 0.545 76 E N -0.812 119.613 120.200 0.376 0.000 2.158 76 E HA -0.139 4.228 4.350 0.029 0.000 0.191 76 E C 0.412 177.157 176.600 0.242 0.000 0.982 76 E CA 0.848 57.422 56.400 0.290 0.000 0.823 76 E CB 0.022 29.876 29.700 0.256 0.000 0.766 76 E HN 0.149 nan 8.360 nan 0.000 0.468 77 D N 0.300 120.841 120.400 0.235 0.000 2.631 77 D HA -0.023 4.634 4.640 0.029 0.000 0.227 77 D C 0.400 176.800 176.300 0.167 0.000 1.146 77 D CA -0.373 53.720 54.000 0.154 0.000 1.009 77 D CB -0.179 40.803 40.800 0.305 0.000 1.057 77 D HN 0.190 nan 8.370 nan 0.000 0.509 78 Y N 0.682 121.078 120.300 0.160 0.000 2.509 78 Y HA 0.105 4.672 4.550 0.028 0.000 0.293 78 Y C 1.829 177.742 175.900 0.021 0.000 1.133 78 Y CA 0.300 58.480 58.100 0.133 0.000 1.283 78 Y CB -0.338 38.205 38.460 0.138 0.000 1.001 78 Y HN 0.051 nan 8.280 nan 0.000 0.555 79 R N -0.211 120.094 120.500 -0.325 0.000 2.092 79 R HA -0.079 4.278 4.340 0.029 0.000 0.231 79 R C 1.450 177.485 176.300 -0.442 0.000 1.119 79 R CA 1.882 57.773 56.100 -0.349 0.000 0.970 79 R CB -0.406 29.583 30.300 -0.518 0.000 0.864 79 R HN 0.556 nan 8.270 nan 0.000 0.440 80 H N -1.814 117.011 119.070 -0.408 0.000 2.486 80 H HA 0.099 4.672 4.556 0.029 0.000 0.287 80 H C -0.209 174.702 175.328 -0.695 0.000 1.010 80 H CA 0.419 56.029 56.048 -0.731 0.000 1.324 80 H CB 0.431 29.376 29.762 -1.361 0.000 1.446 80 H HN -0.038 nan 8.280 nan 0.000 0.537 81 F N 0.965 120.902 119.950 -0.022 0.000 2.359 81 F HA 0.292 4.838 4.527 0.031 0.000 0.370 81 F C 0.163 175.993 175.800 0.050 0.000 1.077 81 F CA -0.710 57.280 58.000 -0.016 0.000 1.136 81 F CB 1.241 40.187 39.000 -0.090 0.000 1.387 81 F HN -0.111 nan 8.300 nan 0.000 0.468 82 S N 0.907 116.708 115.700 0.169 0.000 2.562 82 S HA 0.242 4.729 4.470 0.029 0.000 0.275 82 S C 1.086 175.771 174.600 0.141 0.000 1.281 82 S CA -0.489 57.806 58.200 0.158 0.000 1.045 82 S CB 1.093 64.353 63.200 0.100 0.000 0.962 82 S HN 0.508 nan 8.310 nan 0.000 0.503 83 S N 2.643 118.428 115.700 0.141 0.000 2.603 83 S HA 0.006 4.493 4.470 0.029 0.000 0.220 83 S C 1.547 176.179 174.600 0.053 0.000 0.967 83 S CA 0.352 58.591 58.200 0.065 0.000 0.920 83 S CB -0.231 62.976 63.200 0.013 0.000 0.773 83 S HN 0.884 nan 8.310 nan 0.000 0.529 84 E N 0.250 120.494 120.200 0.073 0.000 2.204 84 E HA -0.105 4.263 4.350 0.029 0.000 0.194 84 E C -0.349 176.275 176.600 0.040 0.000 0.989 84 E CA 0.801 57.241 56.400 0.066 0.000 0.824 84 E CB 0.119 29.858 29.700 0.066 0.000 0.756 84 E HN 0.355 nan 8.360 nan 0.000 0.477 85 C N 2.003 121.317 119.300 0.023 0.000 2.647 85 C HA 0.372 4.850 4.460 0.029 0.000 0.273 85 C C -2.009 172.963 174.990 -0.030 0.000 1.088 85 C CA -1.097 57.914 59.018 -0.012 0.000 1.529 85 C CB 1.314 29.061 27.740 0.013 0.000 1.810 85 C HN 0.382 nan 8.230 nan 0.000 0.422 86 P HA 0.200 nan 4.420 nan 0.000 0.275 86 P C -0.163 177.161 177.300 0.041 0.000 1.310 86 P CA 0.297 63.353 63.100 -0.074 0.000 0.904 86 P CB 0.490 32.078 31.700 -0.187 0.000 1.381 87 F N 0.277 120.007 119.950 -0.368 0.000 2.492 87 F HA 0.436 4.981 4.527 0.030 0.000 0.327 87 F C 0.714 176.388 175.800 -0.211 0.000 1.079 87 F CA -1.786 56.026 58.000 -0.313 0.000 0.967 87 F CB 0.982 39.721 39.000 -0.435 0.000 1.169 87 F HN -0.351 nan 8.300 nan 0.000 0.472 88 I N 5.358 125.892 120.570 -0.061 0.000 2.392 88 I HA 0.380 4.568 4.170 0.029 0.000 0.295 88 I C -2.031 174.153 176.117 0.113 0.000 0.985 88 I CA -2.097 59.159 61.300 -0.073 0.000 1.221 88 I CB 1.432 39.231 38.000 -0.335 0.000 1.366 88 I HN 0.344 nan 8.210 nan 0.000 0.467 89 P HA 0.193 nan 4.420 nan 0.000 0.277 89 P C 0.422 177.736 177.300 0.025 0.000 1.271 89 P CA -0.546 62.588 63.100 0.058 0.000 0.795 89 P CB 0.985 32.721 31.700 0.060 0.000 1.101 90 R N 0.397 120.912 120.500 0.025 0.000 2.103 90 R HA -0.224 4.134 4.340 0.029 0.000 0.242 90 R C 1.906 178.209 176.300 0.005 0.000 1.142 90 R CA 2.089 58.202 56.100 0.021 0.000 0.960 90 R CB -0.408 29.919 30.300 0.045 0.000 0.858 90 R HN 0.417 nan 8.270 nan 0.000 0.439 91 E N 0.000 120.209 120.200 0.015 0.000 2.097 91 E HA -0.199 4.168 4.350 0.029 0.000 0.196 91 E C 1.824 178.415 176.600 -0.016 0.000 1.000 91 E CA 1.749 58.159 56.400 0.017 0.000 0.804 91 E CB -0.229 29.492 29.700 0.036 0.000 0.740 91 E HN 0.502 nan 8.360 nan 0.000 0.454 92 A N 0.392 123.180 122.820 -0.055 0.000 1.873 92 A HA -0.034 4.303 4.320 0.029 0.000 0.215 92 A C 2.479 179.766 177.584 -0.496 0.000 1.186 92 A CA 1.667 53.532 52.037 -0.285 0.000 0.616 92 A CB -1.227 17.681 19.000 -0.153 0.000 0.823 92 A HN 0.360 nan 8.150 nan 0.000 0.442 93 G N -0.535 108.129 108.800 -0.227 0.000 2.422 93 G HA2 -0.206 3.771 3.960 0.029 0.000 0.218 93 G HA3 -0.206 3.771 3.960 0.029 0.000 0.218 93 G C 1.428 176.246 174.900 -0.136 0.000 1.146 93 G CA 1.030 46.011 45.100 -0.199 0.000 0.769 93 G HN 0.659 nan 8.290 nan 0.000 0.547 94 E N 0.358 120.511 120.200 -0.079 0.000 2.072 94 E HA 0.015 4.382 4.350 0.029 0.000 0.191 94 E C 2.908 179.496 176.600 -0.020 0.000 0.985 94 E CA 0.709 57.093 56.400 -0.025 0.000 0.801 94 E CB -0.135 29.567 29.700 0.003 0.000 0.750 94 E HN 0.411 nan 8.360 nan 0.000 0.452 95 A N 0.844 123.646 122.820 -0.031 0.000 1.969 95 A HA -0.140 4.197 4.320 0.029 0.000 0.218 95 A C 0.886 178.485 177.584 0.025 0.000 1.169 95 A CA 0.366 52.430 52.037 0.045 0.000 0.635 95 A CB -0.543 18.569 19.000 0.186 0.000 0.810 95 A HN 0.344 nan 8.150 nan 0.000 0.445 96 Y N 2.057 122.151 120.300 -0.343 0.000 2.650 96 Y HA 0.164 4.732 4.550 0.029 0.000 0.331 96 Y C 0.359 176.099 175.900 -0.268 0.000 1.165 96 Y CA 0.280 58.083 58.100 -0.495 0.000 1.473 96 Y CB 0.539 38.424 38.460 -0.959 0.000 1.224 96 Y HN 0.458 nan 8.280 nan 0.000 0.533 97 D N 4.445 124.579 120.400 -0.442 0.000 2.636 97 D HA 0.022 4.679 4.640 0.029 0.000 0.270 97 D C -0.623 175.643 176.300 -0.057 0.000 1.430 97 D CA -0.322 53.604 54.000 -0.124 0.000 0.796 97 D CB -0.725 40.081 40.800 0.010 0.000 1.117 97 D HN 0.152 nan 8.370 nan 0.000 0.480 98 F N 1.235 120.898 119.950 -0.479 0.000 2.539 98 F HA 0.337 4.881 4.527 0.028 0.000 0.340 98 F C 1.210 176.959 175.800 -0.086 0.000 1.185 98 F CA -0.871 56.965 58.000 -0.275 0.000 1.333 98 F CB 0.386 39.149 39.000 -0.395 0.000 1.152 98 F HN -0.115 nan 8.300 nan 0.000 0.602 99 I N 3.612 124.241 120.570 0.099 0.000 2.509 99 I HA 0.223 4.411 4.170 0.029 0.000 0.293 99 I C -1.898 174.241 176.117 0.035 0.000 1.020 99 I CA -1.755 59.523 61.300 -0.037 0.000 1.088 99 I CB 2.569 40.354 38.000 -0.358 0.000 1.267 99 I HN 0.308 nan 8.210 nan 0.000 0.430 100 P HA 0.036 nan 4.420 nan 0.000 0.261 100 P C 1.155 178.648 177.300 0.321 0.000 1.268 100 P CA 0.263 63.462 63.100 0.165 0.000 0.833 100 P CB -0.018 31.788 31.700 0.177 0.000 1.231 101 T N -3.049 111.702 114.554 0.329 0.000 3.007 101 T HA -0.102 4.265 4.350 0.029 0.000 0.270 101 T C 1.588 176.418 174.700 0.216 0.000 1.107 101 T CA 1.396 63.662 62.100 0.276 0.000 1.118 101 T CB -0.974 68.117 68.868 0.371 0.000 0.889 101 T HN 0.201 nan 8.240 nan 0.000 0.506 102 S N -0.177 115.709 115.700 0.309 0.000 2.577 102 S HA 0.428 4.915 4.470 0.029 0.000 0.219 102 S C 0.361 175.059 174.600 0.163 0.000 0.962 102 S CA -0.774 57.564 58.200 0.231 0.000 0.921 102 S CB -0.514 62.848 63.200 0.269 0.000 0.789 102 S HN 0.445 nan 8.310 nan 0.000 0.497 103 M N 1.989 121.715 119.600 0.210 0.000 2.508 103 M HA 0.494 4.992 4.480 0.029 0.000 0.327 103 M C -1.037 175.402 176.300 0.233 0.000 1.160 103 M CA -0.656 54.752 55.300 0.180 0.000 0.980 103 M CB 1.544 34.229 32.600 0.142 0.000 1.693 103 M HN 0.036 nan 8.290 nan 0.000 0.452 104 D N 2.085 122.565 120.400 0.134 0.000 2.277 104 D HA 0.445 5.103 4.640 0.029 0.000 0.250 104 D C -2.443 173.789 176.300 -0.112 0.000 1.032 104 D CA -1.245 52.788 54.000 0.056 0.000 0.947 104 D CB 1.032 41.889 40.800 0.094 0.000 1.159 104 D HN 0.152 nan 8.370 nan 0.000 0.460 105 P HA 0.052 nan 4.420 nan 0.000 0.268 105 P C -1.741 175.448 177.300 -0.185 0.000 1.208 105 P CA -0.784 62.080 63.100 -0.393 0.000 0.777 105 P CB 0.225 31.453 31.700 -0.787 0.000 0.875 106 P HA -0.096 nan 4.420 nan 0.000 0.224 106 P C 1.254 178.534 177.300 -0.033 0.000 1.157 106 P CA 1.211 64.277 63.100 -0.056 0.000 0.799 106 P CB 0.105 31.802 31.700 -0.006 0.000 0.809 107 E N 0.166 120.372 120.200 0.010 0.000 2.265 107 E HA -0.205 4.163 4.350 0.029 0.000 0.196 107 E C 2.140 178.812 176.600 0.120 0.000 0.996 107 E CA 0.529 56.969 56.400 0.068 0.000 0.832 107 E CB -0.065 29.698 29.700 0.105 0.000 0.756 107 E HN 0.222 nan 8.360 nan 0.000 0.491 108 Q N 0.767 120.601 119.800 0.057 0.000 2.046 108 Q HA -0.188 4.169 4.340 0.029 0.000 0.200 108 Q C 2.052 178.087 176.000 0.060 0.000 0.975 108 Q CA 1.198 57.043 55.803 0.071 0.000 0.836 108 Q CB -0.025 28.663 28.738 -0.083 0.000 0.896 108 Q HN 0.259 nan 8.270 nan 0.000 0.428 109 R N 0.515 120.996 120.500 -0.033 0.000 2.127 109 R HA -0.190 4.168 4.340 0.029 0.000 0.238 109 R C 2.507 178.790 176.300 -0.029 0.000 1.134 109 R CA 1.712 57.783 56.100 -0.049 0.000 0.975 109 R CB -0.338 29.918 30.300 -0.073 0.000 0.865 109 R HN 0.568 nan 8.270 nan 0.000 0.447 110 Q N -0.201 119.566 119.800 -0.056 0.000 2.170 110 Q HA -0.160 4.197 4.340 0.029 0.000 0.203 110 Q C 1.401 177.278 176.000 -0.206 0.000 0.976 110 Q CA 1.484 57.186 55.803 -0.168 0.000 0.858 110 Q CB -0.275 28.296 28.738 -0.278 0.000 0.907 110 Q HN 0.296 nan 8.270 nan 0.000 0.433 111 F N 1.042 120.983 119.950 -0.014 0.000 2.179 111 F HA 0.146 4.690 4.527 0.028 0.000 0.292 111 F C 2.704 178.503 175.800 -0.002 0.000 1.089 111 F CA 0.691 58.691 58.000 -0.001 0.000 1.295 111 F CB -0.268 38.741 39.000 0.015 0.000 1.041 111 F HN -0.043 nan 8.300 nan 0.000 0.487 112 R N 0.786 121.399 120.500 0.188 0.000 2.165 112 R HA -0.291 4.067 4.340 0.029 0.000 0.254 112 R C 2.219 178.552 176.300 0.056 0.000 1.153 112 R CA 1.763 57.917 56.100 0.089 0.000 0.971 112 R CB -0.562 29.748 30.300 0.017 0.000 0.878 112 R HN 0.294 nan 8.270 nan 0.000 0.449 113 A N 0.734 123.568 122.820 0.024 0.000 1.933 113 A HA -0.168 4.169 4.320 0.029 0.000 0.218 113 A C 2.041 179.631 177.584 0.010 0.000 1.175 113 A CA 1.449 53.485 52.037 -0.001 0.000 0.628 113 A CB -0.599 18.381 19.000 -0.035 0.000 0.814 113 A HN 0.444 nan 8.150 nan 0.000 0.444 114 L N -0.098 121.140 121.223 0.025 0.000 1.994 114 L HA -0.059 4.298 4.340 0.029 0.000 0.208 114 L C 2.602 179.504 176.870 0.053 0.000 1.071 114 L CA 2.490 57.353 54.840 0.038 0.000 0.745 114 L CB -0.947 41.154 42.059 0.070 0.000 0.892 114 L HN 0.322 nan 8.230 nan 0.000 0.431 115 A N -0.130 122.738 122.820 0.080 0.000 1.971 115 A HA -0.336 4.002 4.320 0.029 0.000 0.222 115 A C 2.202 179.818 177.584 0.053 0.000 1.182 115 A CA 2.234 54.314 52.037 0.072 0.000 0.649 115 A CB -1.136 17.915 19.000 0.084 0.000 0.818 115 A HN 0.692 nan 8.150 nan 0.000 0.458 116 N N -0.441 118.284 118.700 0.043 0.000 2.149 116 N HA -0.158 4.599 4.740 0.029 0.000 0.188 116 N C 1.874 177.398 175.510 0.023 0.000 1.019 116 N CA 1.438 54.508 53.050 0.033 0.000 0.857 116 N CB -0.380 38.120 38.487 0.022 0.000 0.997 116 N HN 0.680 nan 8.380 nan 0.000 0.426 117 Q N -0.196 119.615 119.800 0.017 0.000 2.234 117 Q HA -0.100 4.257 4.340 0.029 0.000 0.206 117 Q C 1.830 177.835 176.000 0.008 0.000 0.980 117 Q CA 1.433 57.240 55.803 0.007 0.000 0.869 117 Q CB 0.214 28.954 28.738 0.004 0.000 0.912 117 Q HN 0.425 nan 8.270 nan 0.000 0.436 118 V N -3.480 116.445 119.914 0.020 0.000 3.431 118 V HA 0.068 4.205 4.120 0.029 0.000 0.253 118 V C 1.536 177.645 176.094 0.026 0.000 1.184 118 V CA 0.635 62.944 62.300 0.015 0.000 1.104 118 V CB 0.603 32.436 31.823 0.017 0.000 0.799 118 V HN 0.210 nan 8.190 nan 0.000 0.462 119 V N -2.206 117.734 119.914 0.043 0.000 3.451 119 V HA 0.696 4.833 4.120 0.029 0.000 0.288 119 V C 1.137 177.265 176.094 0.056 0.000 1.502 119 V CA 0.392 62.726 62.300 0.056 0.000 1.026 119 V CB -0.484 31.386 31.823 0.078 0.000 0.840 119 V HN 0.464 nan 8.190 nan 0.000 0.437 120 G N -0.364 108.467 108.800 0.052 0.000 2.611 120 G HA2 0.317 4.294 3.960 0.029 0.000 0.273 120 G HA3 0.317 4.294 3.960 0.029 0.000 0.273 120 G C 0.597 175.519 174.900 0.036 0.000 1.305 120 G CA 0.085 45.226 45.100 0.068 0.000 1.010 120 G HN 0.195 nan 8.290 nan 0.000 0.509 121 M N 0.212 119.796 119.600 -0.026 0.000 2.089 121 M HA -0.101 4.396 4.480 0.029 0.000 0.257 121 M C -0.272 175.999 176.300 -0.049 0.000 1.071 121 M CA 2.211 57.454 55.300 -0.095 0.000 1.096 121 M CB -0.584 31.861 32.600 -0.258 0.000 1.330 121 M HN 0.310 nan 8.290 nan 0.000 0.403 122 P HA -0.135 nan 4.420 nan 0.000 0.216 122 P C 1.500 178.790 177.300 -0.016 0.000 1.150 122 P CA 1.245 64.328 63.100 -0.028 0.000 0.837 122 P CB -0.086 31.598 31.700 -0.027 0.000 0.786 123 V N -0.549 119.360 119.914 -0.008 0.000 2.358 123 V HA -0.191 3.946 4.120 0.029 0.000 0.246 123 V C 2.446 178.541 176.094 0.001 0.000 1.047 123 V CA 1.578 63.875 62.300 -0.005 0.000 1.035 123 V CB -1.225 30.597 31.823 -0.002 0.000 0.658 123 V HN -0.039 nan 8.190 nan 0.000 0.452 124 V N 0.462 120.382 119.914 0.011 0.000 2.317 124 V HA -0.343 3.794 4.120 0.029 0.000 0.251 124 V C 2.282 178.384 176.094 0.014 0.000 1.065 124 V CA 2.364 64.676 62.300 0.020 0.000 1.049 124 V CB -0.789 31.055 31.823 0.035 0.000 0.651 124 V HN 0.581 nan 8.190 nan 0.000 0.450 125 D N 0.318 120.720 120.400 0.004 0.000 2.144 125 D HA -0.178 4.480 4.640 0.029 0.000 0.199 125 D C 2.184 178.486 176.300 0.003 0.000 0.984 125 D CA 1.688 55.690 54.000 0.003 0.000 0.834 125 D CB -0.260 40.536 40.800 -0.006 0.000 0.955 125 D HN 0.705 nan 8.370 nan 0.000 0.465 126 K N 0.472 120.870 120.400 -0.002 0.000 2.211 126 K HA -0.047 4.290 4.320 0.029 0.000 0.203 126 K C 1.906 178.505 176.600 -0.002 0.000 1.050 126 K CA 1.032 57.316 56.287 -0.005 0.000 0.945 126 K CB -0.232 32.261 32.500 -0.012 0.000 0.732 126 K HN 0.164 nan 8.250 nan 0.000 0.451 127 L N 0.193 121.416 121.223 0.002 0.000 2.470 127 L HA 0.170 4.527 4.340 0.029 0.000 0.219 127 L C 2.336 179.221 176.870 0.025 0.000 1.071 127 L CA 0.278 55.121 54.840 0.005 0.000 0.850 127 L CB -0.208 41.847 42.059 -0.007 0.000 1.040 127 L HN 0.162 nan 8.230 nan 0.000 0.475 128 E N 2.119 122.339 120.200 0.033 0.000 2.208 128 E HA -0.324 4.044 4.350 0.029 0.000 0.202 128 E C 1.649 178.288 176.600 0.065 0.000 1.014 128 E CA 2.278 58.711 56.400 0.055 0.000 0.819 128 E CB -0.166 29.563 29.700 0.048 0.000 0.735 128 E HN 0.653 nan 8.360 nan 0.000 0.469 129 N N -0.824 117.906 118.700 0.049 0.000 2.395 129 N HA -0.041 4.716 4.740 0.029 0.000 0.175 129 N C 1.709 177.254 175.510 0.058 0.000 1.029 129 N CA 0.535 53.615 53.050 0.051 0.000 0.897 129 N CB 0.006 38.514 38.487 0.035 0.000 0.991 129 N HN 0.038 nan 8.380 nan 0.000 0.441 130 R N -0.063 120.466 120.500 0.049 0.000 2.153 130 R HA 0.184 4.542 4.340 0.029 0.000 0.218 130 R C 1.775 178.131 176.300 0.094 0.000 1.072 130 R CA 0.845 56.977 56.100 0.053 0.000 0.990 130 R CB -0.152 30.163 30.300 0.024 0.000 0.889 130 R HN 0.353 nan 8.270 nan 0.000 0.452 131 I N 0.334 120.968 120.570 0.108 0.000 2.202 131 I HA -0.275 3.912 4.170 0.029 0.000 0.242 131 I C 2.567 178.867 176.117 0.306 0.000 1.091 131 I CA 1.149 62.571 61.300 0.203 0.000 1.368 131 I CB -0.196 37.902 38.000 0.164 0.000 1.058 131 I HN 0.113 nan 8.210 nan 0.000 0.410 132 Q N 1.460 121.374 119.800 0.190 0.000 2.030 132 Q HA -0.285 4.072 4.340 0.029 0.000 0.204 132 Q C 2.029 178.105 176.000 0.127 0.000 0.986 132 Q CA 2.147 58.039 55.803 0.149 0.000 0.843 132 Q CB -0.324 28.473 28.738 0.099 0.000 0.904 132 Q HN 0.433 nan 8.270 nan 0.000 0.420 133 E N -0.729 119.536 120.200 0.109 0.000 2.065 133 E HA -0.263 4.104 4.350 0.029 0.000 0.201 133 E C 1.879 178.544 176.600 0.107 0.000 1.016 133 E CA 1.686 58.139 56.400 0.087 0.000 0.818 133 E CB -0.326 29.417 29.700 0.071 0.000 0.749 133 E HN 0.409 nan 8.360 nan 0.000 0.453 134 L N 0.641 121.961 121.223 0.162 0.000 2.056 134 L HA -0.036 4.321 4.340 0.029 0.000 0.207 134 L C 2.302 179.287 176.870 0.192 0.000 1.078 134 L CA 2.131 57.086 54.840 0.193 0.000 0.749 134 L CB -0.767 41.439 42.059 0.244 0.000 0.901 134 L HN 0.211 nan 8.230 nan 0.000 0.433 135 A N -1.002 121.925 122.820 0.177 0.000 1.873 135 A HA -0.285 4.052 4.320 0.029 0.000 0.218 135 A C 2.404 180.016 177.584 0.048 0.000 1.193 135 A CA 2.134 54.128 52.037 -0.073 0.000 0.629 135 A CB -1.568 17.307 19.000 -0.208 0.000 0.826 135 A HN 0.631 nan 8.150 nan 0.000 0.447 136 C N -0.139 119.186 119.300 0.042 0.000 2.429 136 C HA -0.085 4.392 4.460 0.029 0.000 0.277 136 C C 3.462 178.463 174.990 0.018 0.000 1.262 136 C CA 1.490 60.516 59.018 0.014 0.000 1.733 136 C CB -1.280 26.468 27.740 0.015 0.000 2.010 136 C HN 0.813 nan 8.230 nan 0.000 0.483 137 S N 0.682 116.410 115.700 0.046 0.000 2.406 137 S HA -0.036 4.452 4.470 0.029 0.000 0.228 137 S C 1.713 176.347 174.600 0.056 0.000 1.020 137 S CA 1.164 59.390 58.200 0.043 0.000 0.965 137 S CB -0.662 62.568 63.200 0.049 0.000 0.798 137 S HN 0.628 nan 8.310 nan 0.000 0.488 138 L N 0.627 121.908 121.223 0.097 0.000 2.027 138 L HA 0.032 4.389 4.340 0.029 0.000 0.206 138 L C 2.616 179.561 176.870 0.125 0.000 1.074 138 L CA 1.340 56.265 54.840 0.142 0.000 0.745 138 L CB -0.514 41.673 42.059 0.213 0.000 0.898 138 L HN 0.317 nan 8.230 nan 0.000 0.433 139 I N -0.447 120.165 120.570 0.071 0.000 2.252 139 I HA -0.241 3.946 4.170 0.029 0.000 0.245 139 I C 2.577 178.585 176.117 -0.181 0.000 1.102 139 I CA 0.948 62.158 61.300 -0.151 0.000 1.385 139 I CB -0.234 37.595 38.000 -0.285 0.000 1.064 139 I HN 0.238 nan 8.210 nan 0.000 0.414 140 E N 1.470 121.611 120.200 -0.099 0.000 2.118 140 E HA -0.224 4.144 4.350 0.029 0.000 0.195 140 E C 2.180 178.764 176.600 -0.027 0.000 0.992 140 E CA 1.934 58.289 56.400 -0.075 0.000 0.804 140 E CB -0.225 29.449 29.700 -0.043 0.000 0.741 140 E HN 0.491 nan 8.360 nan 0.000 0.458 141 S N -0.617 115.085 115.700 0.005 0.000 2.447 141 S HA -0.059 4.429 4.470 0.029 0.000 0.233 141 S C 1.969 176.604 174.600 0.058 0.000 1.006 141 S CA 0.899 59.118 58.200 0.032 0.000 0.957 141 S CB -0.334 62.892 63.200 0.044 0.000 0.773 141 S HN 0.337 nan 8.310 nan 0.000 0.507 142 L N 0.579 121.840 121.223 0.064 0.000 2.202 142 L HA 0.204 4.561 4.340 0.029 0.000 0.205 142 L C 2.994 180.019 176.870 0.258 0.000 1.083 142 L CA 0.648 55.582 54.840 0.158 0.000 0.790 142 L CB -0.509 41.659 42.059 0.182 0.000 0.942 142 L HN 0.279 nan 8.230 nan 0.000 0.452 143 R N 1.125 121.676 120.500 0.085 0.000 2.133 143 R HA -0.196 4.162 4.340 0.029 0.000 0.245 143 R C -0.666 175.832 176.300 0.329 0.000 1.137 143 R CA 2.268 58.445 56.100 0.129 0.000 0.947 143 R CB -1.259 28.983 30.300 -0.096 0.000 0.865 143 R HN 0.247 nan 8.270 nan 0.000 0.437 144 P HA -0.047 nan 4.420 nan 0.000 0.237 144 P C 0.397 177.726 177.300 0.047 0.000 1.178 144 P CA 1.025 64.189 63.100 0.106 0.000 0.766 144 P CB -0.003 31.727 31.700 0.050 0.000 0.876 145 Q N -0.458 119.367 119.800 0.041 0.000 2.230 145 Q HA 0.069 4.427 4.340 0.029 0.000 0.202 145 Q C 1.573 177.364 176.000 -0.349 0.000 0.963 145 Q CA 0.917 56.660 55.803 -0.099 0.000 0.866 145 Q CB -0.550 28.152 28.738 -0.059 0.000 0.931 145 Q HN 0.258 nan 8.270 nan 0.000 0.452 146 G N 1.558 109.948 108.800 -0.683 0.000 2.166 146 G HA2 -0.322 3.656 3.960 0.029 0.000 0.260 146 G HA3 -0.322 3.656 3.960 0.029 0.000 0.260 146 G C -0.092 173.795 174.900 -1.688 0.000 0.986 146 G CA 0.877 45.086 45.100 -1.485 0.000 0.683 146 G HN 0.471 nan 8.290 nan 0.000 0.527 147 Q N -1.884 117.011 119.800 -1.510 0.000 2.647 147 Q HA 0.620 4.978 4.340 0.029 0.000 0.283 147 Q C -0.397 175.464 176.000 -0.231 0.000 0.943 147 Q CA -0.764 54.571 55.803 -0.780 0.000 0.813 147 Q CB 1.412 29.941 28.738 -0.349 0.000 1.477 147 Q HN 1.425 nan 8.270 nan 0.000 0.393 148 C N -0.893 118.482 119.300 0.125 0.000 3.312 148 C HA 0.651 5.128 4.460 0.029 0.000 0.332 148 C C -1.527 173.602 174.990 0.232 0.000 1.340 148 C CA -0.889 58.282 59.018 0.254 0.000 1.265 148 C CB 0.869 28.897 27.740 0.480 0.000 1.563 148 C HN 1.027 nan 8.230 nan 0.000 0.471 149 N N 0.757 119.568 118.700 0.184 0.000 2.558 149 N HA 0.372 5.130 4.740 0.029 0.000 0.233 149 N C 0.139 175.760 175.510 0.186 0.000 1.038 149 N CA -0.497 52.647 53.050 0.158 0.000 0.934 149 N CB 0.609 39.153 38.487 0.095 0.000 1.175 149 N HN 0.641 nan 8.380 nan 0.000 0.512 150 F N 2.237 122.233 119.950 0.077 0.000 2.171 150 F HA -0.238 4.307 4.527 0.031 0.000 0.300 150 F C 2.544 178.371 175.800 0.045 0.000 1.090 150 F CA 1.623 59.652 58.000 0.048 0.000 1.293 150 F CB -0.211 38.734 39.000 -0.091 0.000 1.013 150 F HN 0.433 nan 8.300 nan 0.000 0.486 151 T N -1.327 113.276 114.554 0.082 0.000 2.684 151 T HA -0.284 4.083 4.350 0.029 0.000 0.267 151 T C 1.721 176.369 174.700 -0.087 0.000 1.036 151 T CA 1.598 63.684 62.100 -0.023 0.000 1.148 151 T CB -0.824 68.055 68.868 0.017 0.000 0.863 151 T HN 0.688 nan 8.240 nan 0.000 0.436 152 E N 0.641 120.821 120.200 -0.034 0.000 2.318 152 E HA -0.031 4.337 4.350 0.029 0.000 0.193 152 E C 1.169 177.750 176.600 -0.032 0.000 0.998 152 E CA 0.690 57.074 56.400 -0.027 0.000 0.859 152 E CB -0.070 29.634 29.700 0.006 0.000 0.812 152 E HN 0.383 nan 8.360 nan 0.000 0.492 153 D N -0.750 119.636 120.400 -0.024 0.000 2.333 153 D HA 0.019 4.677 4.640 0.029 0.000 0.208 153 D C 0.594 176.912 176.300 0.030 0.000 0.984 153 D CA 0.709 54.728 54.000 0.031 0.000 0.873 153 D CB 0.304 41.175 40.800 0.119 0.000 0.935 153 D HN 0.305 nan 8.370 nan 0.000 0.521 154 Y N -0.354 119.751 120.300 -0.324 0.000 3.032 154 Y HA 0.316 4.883 4.550 0.029 0.000 0.232 154 Y C 1.943 177.607 175.900 -0.393 0.000 1.099 154 Y CA 0.577 58.452 58.100 -0.376 0.000 1.328 154 Y CB -0.186 37.954 38.460 -0.533 0.000 1.432 154 Y HN -0.150 nan 8.280 nan 0.000 0.433 155 A N 0.952 123.443 122.820 -0.548 0.000 1.917 155 A HA -0.205 4.132 4.320 0.029 0.000 0.219 155 A C 1.789 179.294 177.584 -0.132 0.000 1.182 155 A CA 2.405 54.293 52.037 -0.248 0.000 0.633 155 A CB -0.616 18.284 19.000 -0.166 0.000 0.819 155 A HN 0.686 nan 8.150 nan 0.000 0.448 156 E N -0.776 119.337 120.200 -0.144 0.000 2.014 156 E HA -0.086 4.282 4.350 0.029 0.000 0.190 156 E C -0.576 175.963 176.600 -0.101 0.000 0.980 156 E CA 0.959 57.304 56.400 -0.093 0.000 0.807 156 E CB -0.622 29.040 29.700 -0.065 0.000 0.770 156 E HN 0.484 nan 8.360 nan 0.000 0.451 157 P HA -0.179 nan 4.420 nan 0.000 0.218 157 P C 1.256 178.496 177.300 -0.101 0.000 1.149 157 P CA 1.076 64.125 63.100 -0.085 0.000 0.817 157 P CB -0.033 31.631 31.700 -0.061 0.000 0.785 158 F N 3.005 122.719 119.950 -0.394 0.000 2.031 158 F HA -0.032 4.512 4.527 0.028 0.000 0.295 158 F C -0.913 174.775 175.800 -0.186 0.000 1.133 158 F CA 1.579 59.328 58.000 -0.418 0.000 1.188 158 F CB -1.936 36.511 39.000 -0.921 0.000 0.974 158 F HN -0.040 nan 8.300 nan 0.000 0.473 159 P HA -0.080 nan 4.420 nan 0.000 0.219 159 P C 2.131 179.327 177.300 -0.174 0.000 1.150 159 P CA 1.779 64.655 63.100 -0.374 0.000 0.814 159 P CB -0.137 31.469 31.700 -0.157 0.000 0.787 160 I N -0.435 120.071 120.570 -0.105 0.000 2.202 160 I HA -0.196 3.991 4.170 0.029 0.000 0.242 160 I C 2.594 178.719 176.117 0.013 0.000 1.091 160 I CA 1.439 62.730 61.300 -0.014 0.000 1.368 160 I CB -0.465 37.522 38.000 -0.021 0.000 1.058 160 I HN -0.159 nan 8.210 nan 0.000 0.410 161 R N 0.644 121.120 120.500 -0.041 0.000 2.120 161 R HA -0.096 4.261 4.340 0.029 0.000 0.234 161 R C 2.286 178.558 176.300 -0.046 0.000 1.123 161 R CA 1.239 57.323 56.100 -0.026 0.000 0.975 161 R CB -0.314 29.971 30.300 -0.024 0.000 0.866 161 R HN 0.364 nan 8.270 nan 0.000 0.446 162 I N -0.076 120.433 120.570 -0.102 0.000 2.142 162 I HA -0.302 3.886 4.170 0.029 0.000 0.240 162 I C 2.179 178.257 176.117 -0.065 0.000 1.078 162 I CA 1.298 62.530 61.300 -0.115 0.000 1.343 162 I CB -0.359 37.505 38.000 -0.227 0.000 1.046 162 I HN 0.063 nan 8.210 nan 0.000 0.405 163 F N 1.452 121.329 119.950 -0.122 0.000 2.091 163 F HA -0.309 4.235 4.527 0.029 0.000 0.299 163 F C 2.539 178.309 175.800 -0.050 0.000 1.103 163 F CA 1.802 59.754 58.000 -0.080 0.000 1.228 163 F CB -0.177 38.779 39.000 -0.075 0.000 0.984 163 F HN -0.044 nan 8.300 nan 0.000 0.477 164 M N -0.467 119.108 119.600 -0.043 0.000 2.159 164 M HA -0.148 4.349 4.480 0.029 0.000 0.263 164 M C 2.270 178.471 176.300 -0.164 0.000 1.063 164 M CA 1.231 56.479 55.300 -0.087 0.000 1.110 164 M CB -1.537 31.084 32.600 0.034 0.000 1.374 164 M HN 0.385 nan 8.290 nan 0.000 0.411 165 L N 0.876 122.018 121.223 -0.135 0.000 1.994 165 L HA -0.162 4.195 4.340 0.029 0.000 0.208 165 L C 2.320 179.085 176.870 -0.174 0.000 1.071 165 L CA 1.542 56.310 54.840 -0.120 0.000 0.745 165 L CB -1.098 40.912 42.059 -0.082 0.000 0.892 165 L HN 0.238 nan 8.230 nan 0.000 0.431 166 L N 0.290 121.368 121.223 -0.241 0.000 2.043 166 L HA -0.142 4.215 4.340 0.029 0.000 0.212 166 L C 2.235 178.907 176.870 -0.330 0.000 1.075 166 L CA 2.268 56.947 54.840 -0.268 0.000 0.752 166 L CB -1.048 40.833 42.059 -0.298 0.000 0.891 166 L HN 0.311 nan 8.230 nan 0.000 0.432 167 A N -1.093 121.421 122.820 -0.510 0.000 2.251 167 A HA 0.385 4.723 4.320 0.029 0.000 0.209 167 A C 1.623 179.090 177.584 -0.195 0.000 1.187 167 A CA 0.518 52.306 52.037 -0.415 0.000 0.823 167 A CB -1.022 17.596 19.000 -0.637 0.000 0.846 167 A HN 0.920 nan 8.150 nan 0.000 0.486 168 G N -0.466 108.239 108.800 -0.158 0.000 2.305 168 G HA2 -0.224 3.753 3.960 0.029 0.000 0.287 168 G HA3 -0.224 3.753 3.960 0.029 0.000 0.287 168 G C -0.116 174.760 174.900 -0.040 0.000 1.036 168 G CA 0.664 45.715 45.100 -0.082 0.000 0.887 168 G HN 0.496 nan 8.290 nan 0.000 0.505 169 L N 0.424 121.631 121.223 -0.027 0.000 2.334 169 L HA 0.521 4.878 4.340 0.029 0.000 0.276 169 L C -1.779 175.125 176.870 0.056 0.000 1.014 169 L CA -2.558 52.315 54.840 0.056 0.000 0.815 169 L CB 1.978 44.120 42.059 0.139 0.000 1.268 169 L HN -0.084 nan 8.230 nan 0.000 0.428 170 P HA 0.090 nan 4.420 nan 0.000 0.271 170 P C -0.002 177.337 177.300 0.064 0.000 1.216 170 P CA -0.184 62.951 63.100 0.058 0.000 0.776 170 P CB 0.804 32.541 31.700 0.061 0.000 0.881 171 E N 1.640 121.865 120.200 0.041 0.000 2.209 171 E HA -0.223 4.144 4.350 0.029 0.000 0.196 171 E C 1.524 178.149 176.600 0.043 0.000 0.993 171 E CA 1.171 57.594 56.400 0.038 0.000 0.819 171 E CB 0.026 29.740 29.700 0.023 0.000 0.745 171 E HN 0.677 nan 8.360 nan 0.000 0.477 172 E N 0.918 121.145 120.200 0.045 0.000 2.409 172 E HA -0.193 4.174 4.350 0.029 0.000 0.198 172 E C 0.744 177.381 176.600 0.062 0.000 1.024 172 E CA 1.004 57.431 56.400 0.045 0.000 0.861 172 E CB 0.022 29.745 29.700 0.038 0.000 0.788 172 E HN 0.134 nan 8.360 nan 0.000 0.521 173 D N 0.822 121.272 120.400 0.084 0.000 2.355 173 D HA 0.074 4.731 4.640 0.029 0.000 0.218 173 D C 1.769 178.105 176.300 0.060 0.000 1.004 173 D CA 0.195 54.258 54.000 0.105 0.000 0.880 173 D CB -0.001 40.908 40.800 0.181 0.000 0.911 173 D HN 0.295 nan 8.370 nan 0.000 0.528 174 I N 1.465 122.062 120.570 0.046 0.000 2.151 174 I HA -0.240 3.947 4.170 0.029 0.000 0.243 174 I C -0.588 175.545 176.117 0.027 0.000 1.080 174 I CA 1.336 62.651 61.300 0.025 0.000 1.339 174 I CB -1.262 36.753 38.000 0.023 0.000 1.039 174 I HN 0.023 nan 8.210 nan 0.000 0.409 175 P HA -0.214 nan 4.420 nan 0.000 0.216 175 P C 1.473 178.833 177.300 0.099 0.000 1.153 175 P CA 1.667 64.803 63.100 0.061 0.000 0.858 175 P CB -0.079 31.652 31.700 0.052 0.000 0.789 176 H N -0.408 118.665 119.070 0.005 0.000 2.293 176 H HA -0.047 4.527 4.556 0.029 0.000 0.300 176 H C 1.799 177.132 175.328 0.009 0.000 1.082 176 H CA 1.537 57.595 56.048 0.018 0.000 1.308 176 H CB -1.035 28.719 29.762 -0.013 0.000 1.375 176 H HN -0.048 nan 8.280 nan 0.000 0.495 177 L N -0.140 120.980 121.223 -0.171 0.000 2.093 177 L HA -0.123 4.235 4.340 0.029 0.000 0.208 177 L C 2.508 179.265 176.870 -0.188 0.000 1.085 177 L CA 1.500 56.167 54.840 -0.288 0.000 0.755 177 L CB -0.401 41.494 42.059 -0.274 0.000 0.904 177 L HN 0.200 nan 8.230 nan 0.000 0.435 178 K N 0.045 120.390 120.400 -0.091 0.000 2.097 178 K HA -0.240 4.097 4.320 0.029 0.000 0.205 178 K C 2.119 178.687 176.600 -0.054 0.000 1.050 178 K CA 1.459 57.708 56.287 -0.064 0.000 0.938 178 K CB -0.618 31.869 32.500 -0.021 0.000 0.718 178 K HN 0.228 nan 8.250 nan 0.000 0.442 179 Y N 0.928 121.158 120.300 -0.117 0.000 2.097 179 Y HA -0.203 4.364 4.550 0.029 0.000 0.282 179 Y C 1.625 177.444 175.900 -0.136 0.000 1.152 179 Y CA 2.074 60.112 58.100 -0.104 0.000 1.136 179 Y CB -0.395 38.010 38.460 -0.091 0.000 0.975 179 Y HN 0.035 nan 8.280 nan 0.000 0.498 180 L N -0.200 120.786 121.223 -0.394 0.000 2.046 180 L HA -0.221 4.136 4.340 0.029 0.000 0.208 180 L C 2.657 179.309 176.870 -0.364 0.000 1.077 180 L CA 2.024 56.580 54.840 -0.473 0.000 0.747 180 L CB -1.237 40.601 42.059 -0.369 0.000 0.896 180 L HN 0.443 nan 8.230 nan 0.000 0.432 181 T N -3.959 110.446 114.554 -0.247 0.000 2.788 181 T HA -0.178 4.189 4.350 0.029 0.000 0.268 181 T C 1.448 176.086 174.700 -0.103 0.000 1.044 181 T CA 1.408 63.425 62.100 -0.139 0.000 1.139 181 T CB -0.361 68.443 68.868 -0.106 0.000 0.867 181 T HN 0.183 nan 8.240 nan 0.000 0.454 182 D N 1.070 121.377 120.400 -0.154 0.000 2.219 182 D HA -0.035 4.622 4.640 0.029 0.000 0.205 182 D C 2.376 178.596 176.300 -0.134 0.000 0.970 182 D CA 0.663 54.599 54.000 -0.107 0.000 0.851 182 D CB -0.267 40.473 40.800 -0.099 0.000 0.943 182 D HN 0.333 nan 8.370 nan 0.000 0.488 183 Q N -0.441 119.182 119.800 -0.295 0.000 2.291 183 Q HA 0.035 4.392 4.340 0.029 0.000 0.205 183 Q C 1.973 177.928 176.000 -0.075 0.000 0.970 183 Q CA 0.611 56.263 55.803 -0.253 0.000 0.876 183 Q CB -0.198 28.285 28.738 -0.424 0.000 0.935 183 Q HN 0.463 nan 8.270 nan 0.000 0.455 184 M N -0.641 118.953 119.600 -0.011 0.000 2.476 184 M HA -0.013 4.484 4.480 0.029 0.000 0.262 184 M C 1.647 178.228 176.300 0.469 0.000 1.111 184 M CA 1.439 56.892 55.300 0.254 0.000 1.127 184 M CB 0.115 32.814 32.600 0.165 0.000 1.376 184 M HN 0.186 nan 8.290 nan 0.000 0.465 185 T N -2.340 112.372 114.554 0.263 0.000 2.999 185 T HA 0.222 4.589 4.350 0.029 0.000 0.247 185 T C 1.075 175.923 174.700 0.246 0.000 1.012 185 T CA -0.195 62.045 62.100 0.234 0.000 1.048 185 T CB 0.233 69.193 68.868 0.154 0.000 1.020 185 T HN 0.246 nan 8.240 nan 0.000 0.478 186 R N 2.159 122.759 120.500 0.167 0.000 2.655 186 R HA 0.323 4.680 4.340 0.029 0.000 0.261 186 R C -3.013 173.319 176.300 0.053 0.000 1.624 186 R CA -1.561 54.640 56.100 0.168 0.000 1.655 186 R CB 1.258 31.641 30.300 0.137 0.000 1.356 186 R HN 0.339 nan 8.270 nan 0.000 0.684 187 P HA -0.034 nan 4.420 nan 0.000 0.265 187 P C -0.171 177.100 177.300 -0.049 0.000 1.193 187 P CA 0.197 63.255 63.100 -0.071 0.000 0.765 187 P CB 0.826 32.454 31.700 -0.119 0.000 0.823 188 D N 1.436 121.825 120.400 -0.019 0.000 2.349 188 D HA 0.058 4.715 4.640 0.029 0.000 0.215 188 D C 1.396 177.700 176.300 0.008 0.000 1.016 188 D CA 0.648 54.658 54.000 0.016 0.000 0.870 188 D CB -0.400 40.438 40.800 0.063 0.000 0.917 188 D HN 0.611 nan 8.370 nan 0.000 0.524 189 G N -0.034 108.759 108.800 -0.012 0.000 2.213 189 G HA2 -0.343 3.634 3.960 0.029 0.000 0.226 189 G HA3 -0.343 3.634 3.960 0.029 0.000 0.226 189 G C 1.244 176.151 174.900 0.013 0.000 0.992 189 G CA 0.669 45.763 45.100 -0.012 0.000 0.632 189 G HN 0.660 nan 8.290 nan 0.000 0.511 190 S N -0.480 115.246 115.700 0.043 0.000 2.461 190 S HA 0.473 4.960 4.470 0.029 0.000 0.228 190 S C 0.973 175.611 174.600 0.063 0.000 1.005 190 S CA 1.220 59.459 58.200 0.066 0.000 0.942 190 S CB -0.025 63.243 63.200 0.113 0.000 0.776 190 S HN 0.588 nan 8.310 nan 0.000 0.514 191 M N 1.940 121.564 119.600 0.040 0.000 2.446 191 M HA 0.353 4.850 4.480 0.029 0.000 0.294 191 M C -0.437 175.855 176.300 -0.014 0.000 1.158 191 M CA -0.668 54.640 55.300 0.014 0.000 0.899 191 M CB 2.507 35.110 32.600 0.005 0.000 1.687 191 M HN 0.163 nan 8.290 nan 0.000 0.455 192 T N -1.421 113.130 114.554 -0.005 0.000 2.766 192 T HA 0.225 4.592 4.350 0.029 0.000 0.295 192 T C 0.734 175.440 174.700 0.010 0.000 1.024 192 T CA -0.400 61.711 62.100 0.018 0.000 1.018 192 T CB 0.789 69.680 68.868 0.037 0.000 1.002 192 T HN 0.614 nan 8.240 nan 0.000 0.532 193 F N 1.395 121.315 119.950 -0.051 0.000 2.126 193 F HA 0.005 4.549 4.527 0.029 0.000 0.299 193 F C 2.531 178.267 175.800 -0.107 0.000 1.096 193 F CA 1.785 59.747 58.000 -0.064 0.000 1.255 193 F CB -0.888 38.098 39.000 -0.022 0.000 0.997 193 F HN 0.721 nan 8.300 nan 0.000 0.479 194 A N 0.049 122.921 122.820 0.086 0.000 1.933 194 A HA -0.201 4.136 4.320 0.029 0.000 0.218 194 A C 2.083 179.587 177.584 -0.133 0.000 1.175 194 A CA 1.896 53.930 52.037 -0.006 0.000 0.628 194 A CB -0.859 18.185 19.000 0.074 0.000 0.814 194 A HN 0.583 nan 8.150 nan 0.000 0.444 195 E N -0.307 119.834 120.200 -0.098 0.000 2.072 195 E HA -0.070 4.297 4.350 0.029 0.000 0.191 195 E C 2.329 178.835 176.600 -0.156 0.000 0.985 195 E CA 0.927 57.274 56.400 -0.087 0.000 0.801 195 E CB -0.274 29.405 29.700 -0.034 0.000 0.750 195 E HN 0.620 nan 8.360 nan 0.000 0.452 196 A N 1.884 124.552 122.820 -0.254 0.000 1.877 196 A HA -0.227 4.111 4.320 0.029 0.000 0.216 196 A C 2.072 179.402 177.584 -0.423 0.000 1.186 196 A CA 1.442 53.284 52.037 -0.324 0.000 0.620 196 A CB -0.401 18.365 19.000 -0.391 0.000 0.822 196 A HN 0.037 nan 8.150 nan 0.000 0.443 197 K N -0.395 119.613 120.400 -0.653 0.000 2.015 197 K HA -0.238 4.099 4.320 0.029 0.000 0.216 197 K C 1.811 178.079 176.600 -0.553 0.000 1.052 197 K CA 1.916 57.755 56.287 -0.747 0.000 0.937 197 K CB -0.284 31.721 32.500 -0.826 0.000 0.719 197 K HN 0.369 nan 8.250 nan 0.000 0.446 198 E N 0.148 120.169 120.200 -0.298 0.000 2.118 198 E HA -0.154 4.213 4.350 0.029 0.000 0.195 198 E C 1.885 178.481 176.600 -0.007 0.000 0.992 198 E CA 1.169 57.523 56.400 -0.077 0.000 0.804 198 E CB -0.284 29.411 29.700 -0.008 0.000 0.741 198 E HN 0.462 nan 8.360 nan 0.000 0.458 199 A N 0.897 123.688 122.820 -0.047 0.000 1.898 199 A HA -0.111 4.226 4.320 0.029 0.000 0.216 199 A C 2.386 180.012 177.584 0.071 0.000 1.181 199 A CA 0.914 52.977 52.037 0.043 0.000 0.620 199 A CB -0.610 18.414 19.000 0.040 0.000 0.819 199 A HN 0.189 nan 8.150 nan 0.000 0.442 200 L N -1.725 119.464 121.223 -0.057 0.000 2.046 200 L HA -0.198 4.159 4.340 0.029 0.000 0.208 200 L C 2.576 179.569 176.870 0.204 0.000 1.077 200 L CA 1.260 56.097 54.840 -0.005 0.000 0.747 200 L CB -0.625 41.350 42.059 -0.140 0.000 0.896 200 L HN 0.418 nan 8.230 nan 0.000 0.432 201 Y N -0.042 120.307 120.300 0.082 0.000 2.224 201 Y HA -0.271 4.297 4.550 0.029 0.000 0.289 201 Y C 2.397 178.351 175.900 0.090 0.000 1.146 201 Y CA 1.131 59.279 58.100 0.080 0.000 1.182 201 Y CB -0.887 37.604 38.460 0.051 0.000 0.983 201 Y HN 0.305 nan 8.280 nan 0.000 0.524 202 D N -1.094 119.462 120.400 0.260 0.000 2.149 202 D HA -0.260 4.397 4.640 0.029 0.000 0.198 202 D C 2.149 178.566 176.300 0.195 0.000 0.990 202 D CA 1.164 55.275 54.000 0.186 0.000 0.839 202 D CB -0.371 40.525 40.800 0.160 0.000 0.948 202 D HN 0.345 nan 8.370 nan 0.000 0.460 203 Y N 0.406 120.783 120.300 0.127 0.000 2.163 203 Y HA -0.066 4.501 4.550 0.029 0.000 0.288 203 Y C 1.963 177.918 175.900 0.092 0.000 1.136 203 Y CA 1.497 59.667 58.100 0.117 0.000 1.147 203 Y CB -0.210 38.340 38.460 0.151 0.000 0.987 203 Y HN 0.008 nan 8.280 nan 0.000 0.509 204 L N -0.573 120.792 121.223 0.237 0.000 2.109 204 L HA -0.161 4.196 4.340 0.029 0.000 0.207 204 L C 2.365 179.242 176.870 0.012 0.000 1.086 204 L CA 0.931 55.846 54.840 0.124 0.000 0.760 204 L CB -0.460 41.733 42.059 0.222 0.000 0.910 204 L HN 0.270 nan 8.230 nan 0.000 0.437 205 I N 0.250 120.837 120.570 0.028 0.000 2.118 205 I HA -0.249 3.938 4.170 0.029 0.000 0.241 205 I C -0.338 175.756 176.117 -0.039 0.000 1.070 205 I CA 1.705 62.996 61.300 -0.015 0.000 1.327 205 I CB -1.432 36.563 38.000 -0.007 0.000 1.034 205 I HN 0.236 nan 8.210 nan 0.000 0.405 206 P HA -0.102 nan 4.420 nan 0.000 0.219 206 P C 1.823 179.074 177.300 -0.081 0.000 1.150 206 P CA 1.456 64.518 63.100 -0.064 0.000 0.814 206 P CB -0.039 31.616 31.700 -0.075 0.000 0.787 207 I N -1.204 119.295 120.570 -0.117 0.000 2.252 207 I HA -0.206 3.982 4.170 0.029 0.000 0.245 207 I C 2.297 178.376 176.117 -0.065 0.000 1.102 207 I CA 1.329 62.561 61.300 -0.114 0.000 1.385 207 I CB -0.537 37.360 38.000 -0.173 0.000 1.064 207 I HN -0.136 nan 8.210 nan 0.000 0.414 208 I N 0.558 121.099 120.570 -0.048 0.000 2.226 208 I HA -0.277 3.910 4.170 0.029 0.000 0.245 208 I C 2.640 178.738 176.117 -0.032 0.000 1.100 208 I CA 1.295 62.576 61.300 -0.033 0.000 1.374 208 I CB -0.236 37.746 38.000 -0.029 0.000 1.057 208 I HN 0.213 nan 8.210 nan 0.000 0.413 209 E N 1.036 121.214 120.200 -0.036 0.000 2.072 209 E HA -0.241 4.127 4.350 0.029 0.000 0.191 209 E C 2.101 178.682 176.600 -0.031 0.000 0.985 209 E CA 1.562 57.943 56.400 -0.031 0.000 0.801 209 E CB -0.142 29.540 29.700 -0.030 0.000 0.750 209 E HN 0.404 nan 8.360 nan 0.000 0.452 210 Q N -0.164 119.613 119.800 -0.038 0.000 2.045 210 Q HA -0.151 4.207 4.340 0.029 0.000 0.206 210 Q C 2.252 178.234 176.000 -0.031 0.000 0.991 210 Q CA 2.102 57.883 55.803 -0.036 0.000 0.851 210 Q CB -0.177 28.534 28.738 -0.045 0.000 0.911 210 Q HN 0.185 nan 8.270 nan 0.000 0.418 211 R N -0.213 120.268 120.500 -0.032 0.000 2.276 211 R HA 0.038 4.395 4.340 0.029 0.000 0.203 211 R C 2.011 178.298 176.300 -0.022 0.000 1.017 211 R CA 0.391 56.475 56.100 -0.027 0.000 1.010 211 R CB 0.088 30.371 30.300 -0.028 0.000 0.900 211 R HN 0.133 nan 8.270 nan 0.000 0.469 212 R N 0.024 120.512 120.500 -0.020 0.000 2.119 212 R HA -0.005 4.353 4.340 0.029 0.000 0.222 212 R C 2.045 178.335 176.300 -0.016 0.000 1.088 212 R CA 0.758 56.848 56.100 -0.016 0.000 0.984 212 R CB 0.164 30.455 30.300 -0.015 0.000 0.884 212 R HN 0.140 nan 8.270 nan 0.000 0.447 213 Q N 0.672 120.461 119.800 -0.018 0.000 2.062 213 Q HA -0.007 4.350 4.340 0.029 0.000 0.196 213 Q C 0.181 176.170 176.000 -0.017 0.000 0.967 213 Q CA 1.309 57.102 55.803 -0.017 0.000 0.832 213 Q CB 0.330 29.057 28.738 -0.018 0.000 0.899 213 Q HN 0.155 nan 8.270 nan 0.000 0.442 214 K N 1.114 121.502 120.400 -0.019 0.000 2.624 214 K HA 0.359 4.696 4.320 0.029 0.000 0.200 214 K C -2.619 173.970 176.600 -0.020 0.000 1.036 214 K CA -1.612 54.664 56.287 -0.019 0.000 1.029 214 K CB 1.689 34.177 32.500 -0.019 0.000 1.317 214 K HN -0.066 nan 8.250 nan 0.000 0.555 215 P HA -0.007 nan 4.420 nan 0.000 0.268 215 P C 0.131 177.419 177.300 -0.020 0.000 1.204 215 P CA 0.036 63.124 63.100 -0.019 0.000 0.768 215 P CB 1.097 32.787 31.700 -0.017 0.000 0.842 216 G N 0.938 109.724 108.800 -0.023 0.000 2.828 216 G HA2 0.440 4.418 3.960 0.029 0.000 0.244 216 G HA3 0.440 4.418 3.960 0.029 0.000 0.244 216 G C 0.429 175.313 174.900 -0.026 0.000 1.365 216 G CA -0.279 44.806 45.100 -0.025 0.000 1.041 216 G HN 0.419 nan 8.290 nan 0.000 0.560 217 T N -1.647 112.889 114.554 -0.030 0.000 3.054 217 T HA 0.177 4.544 4.350 0.029 0.000 0.255 217 T C 0.553 175.229 174.700 -0.041 0.000 1.035 217 T CA 0.324 62.406 62.100 -0.031 0.000 0.941 217 T CB -0.262 68.589 68.868 -0.028 0.000 1.026 217 T HN 0.609 nan 8.240 nan 0.000 0.533 218 D N 1.208 121.579 120.400 -0.048 0.000 2.371 218 D HA 0.269 4.926 4.640 0.029 0.000 0.242 218 D C 1.427 177.687 176.300 -0.068 0.000 1.218 218 D CA -0.033 53.925 54.000 -0.070 0.000 0.945 218 D CB 1.362 42.117 40.800 -0.075 0.000 1.137 218 D HN 0.110 nan 8.370 nan 0.000 0.464 219 A N 1.349 124.110 122.820 -0.097 0.000 1.933 219 A HA -0.132 4.205 4.320 0.029 0.000 0.218 219 A C 2.382 179.942 177.584 -0.039 0.000 1.175 219 A CA 0.997 52.990 52.037 -0.073 0.000 0.628 219 A CB -0.682 18.250 19.000 -0.112 0.000 0.814 219 A HN 0.674 nan 8.150 nan 0.000 0.444 220 I N -0.513 120.030 120.570 -0.045 0.000 2.252 220 I HA -0.202 3.986 4.170 0.029 0.000 0.245 220 I C 2.655 178.763 176.117 -0.014 0.000 1.102 220 I CA 1.372 62.663 61.300 -0.014 0.000 1.385 220 I CB -0.416 37.580 38.000 -0.007 0.000 1.064 220 I HN 0.221 nan 8.210 nan 0.000 0.414 221 S N 1.066 116.751 115.700 -0.024 0.000 2.370 221 S HA -0.130 4.357 4.470 0.029 0.000 0.226 221 S C 1.989 176.581 174.600 -0.014 0.000 1.033 221 S CA 1.378 59.566 58.200 -0.020 0.000 1.011 221 S CB -0.314 62.871 63.200 -0.025 0.000 0.852 221 S HN 0.349 nan 8.310 nan 0.000 0.457 222 I N 0.906 121.467 120.570 -0.015 0.000 2.394 222 I HA -0.095 4.093 4.170 0.029 0.000 0.251 222 I C 2.053 178.173 176.117 0.005 0.000 1.136 222 I CA 0.676 61.972 61.300 -0.008 0.000 1.425 222 I CB -0.404 37.589 38.000 -0.011 0.000 1.079 222 I HN 0.144 nan 8.210 nan 0.000 0.425 223 V N 1.122 121.044 119.914 0.012 0.000 2.323 223 V HA -0.205 3.932 4.120 0.029 0.000 0.244 223 V C 2.741 178.852 176.094 0.028 0.000 1.041 223 V CA 1.916 64.235 62.300 0.031 0.000 1.025 223 V CB -0.872 30.973 31.823 0.036 0.000 0.656 223 V HN 0.471 nan 8.190 nan 0.000 0.451 224 A N 0.061 122.888 122.820 0.013 0.000 2.019 224 A HA -0.154 4.183 4.320 0.029 0.000 0.219 224 A C 1.795 179.383 177.584 0.006 0.000 1.164 224 A CA 1.649 53.691 52.037 0.007 0.000 0.644 224 A CB -0.419 18.578 19.000 -0.005 0.000 0.805 224 A HN 0.609 nan 8.150 nan 0.000 0.449 225 N N -0.032 118.669 118.700 0.003 0.000 2.214 225 N HA 0.108 4.865 4.740 0.029 0.000 0.214 225 N C 0.687 176.196 175.510 -0.000 0.000 1.132 225 N CA 0.521 53.570 53.050 -0.001 0.000 0.856 225 N CB 0.524 39.006 38.487 -0.007 0.000 1.020 225 N HN 0.396 nan 8.380 nan 0.000 0.509 226 G N 0.358 109.163 108.800 0.008 0.000 2.572 226 G HA2 0.260 4.238 3.960 0.029 0.000 0.261 226 G HA3 0.260 4.238 3.960 0.029 0.000 0.261 226 G C -0.220 174.674 174.900 -0.009 0.000 1.197 226 G CA -0.197 44.905 45.100 0.004 0.000 0.870 226 G HN 0.123 nan 8.290 nan 0.000 0.548 227 Q N -1.404 118.379 119.800 -0.029 0.000 2.309 227 Q HA 0.506 4.863 4.340 0.029 0.000 0.264 227 Q C -0.750 175.188 176.000 -0.104 0.000 1.008 227 Q CA -0.839 54.931 55.803 -0.056 0.000 0.853 227 Q CB 2.804 31.511 28.738 -0.051 0.000 1.314 227 Q HN 0.473 nan 8.270 nan 0.000 0.448 228 V N 2.112 121.927 119.914 -0.166 0.000 2.443 228 V HA 0.380 4.517 4.120 0.029 0.000 0.293 228 V C -0.638 175.310 176.094 -0.244 0.000 1.021 228 V CA -0.530 61.583 62.300 -0.312 0.000 0.848 228 V CB 1.257 32.668 31.823 -0.688 0.000 0.998 228 V HN 0.882 nan 8.190 nan 0.000 0.424 229 N N 4.708 123.287 118.700 -0.203 0.000 2.707 229 N HA -0.179 4.578 4.740 0.029 0.000 0.253 229 N C 1.214 176.666 175.510 -0.096 0.000 0.998 229 N CA 2.119 55.089 53.050 -0.134 0.000 0.751 229 N CB -1.126 37.282 38.487 -0.132 0.000 0.920 229 N HN 2.027 nan 8.380 nan 0.000 0.539 230 G N -1.712 107.037 108.800 -0.084 0.000 2.184 230 G HA2 -0.389 3.588 3.960 0.029 0.000 0.264 230 G HA3 -0.389 3.588 3.960 0.029 0.000 0.264 230 G C 0.114 174.982 174.900 -0.055 0.000 0.975 230 G CA 1.005 46.069 45.100 -0.060 0.000 0.642 230 G HN 0.887 nan 8.290 nan 0.000 0.536 231 R N -0.647 119.812 120.500 -0.068 0.000 2.832 231 R HA 0.792 5.149 4.340 0.029 0.000 0.271 231 R C -3.200 173.071 176.300 -0.048 0.000 0.996 231 R CA -2.681 53.389 56.100 -0.051 0.000 0.977 231 R CB 0.394 30.667 30.300 -0.045 0.000 1.168 231 R HN 0.067 nan 8.270 nan 0.000 0.482 232 P HA 0.083 nan 4.420 nan 0.000 0.271 232 P C -0.311 176.989 177.300 0.000 0.000 1.216 232 P CA -0.284 62.807 63.100 -0.015 0.000 0.771 232 P CB 0.515 32.211 31.700 -0.007 0.000 0.864 233 I N 2.606 123.186 120.570 0.017 0.000 2.754 233 I HA 0.059 4.246 4.170 0.029 0.000 0.285 233 I C 0.766 176.921 176.117 0.063 0.000 1.166 233 I CA 0.223 61.568 61.300 0.075 0.000 1.417 233 I CB 0.707 38.774 38.000 0.112 0.000 1.382 233 I HN 0.408 nan 8.210 nan 0.000 0.588 234 T N 2.294 116.897 114.554 0.083 0.000 2.874 234 T HA 0.202 4.570 4.350 0.029 0.000 0.281 234 T C 1.060 175.772 174.700 0.020 0.000 0.994 234 T CA -0.453 61.672 62.100 0.041 0.000 1.015 234 T CB 1.543 70.435 68.868 0.039 0.000 1.028 234 T HN 0.655 nan 8.240 nan 0.000 0.523 235 S N 0.411 116.108 115.700 -0.005 0.000 2.370 235 S HA -0.141 4.347 4.470 0.029 0.000 0.226 235 S C 1.686 176.251 174.600 -0.058 0.000 1.033 235 S CA 1.693 59.877 58.200 -0.028 0.000 1.011 235 S CB -0.676 62.505 63.200 -0.033 0.000 0.852 235 S HN 0.978 nan 8.310 nan 0.000 0.457 236 D N 0.923 121.286 120.400 -0.062 0.000 2.097 236 D HA -0.139 4.519 4.640 0.029 0.000 0.195 236 D C 1.901 178.130 176.300 -0.120 0.000 0.989 236 D CA 1.387 55.321 54.000 -0.109 0.000 0.827 236 D CB -0.131 40.623 40.800 -0.077 0.000 0.966 236 D HN 0.460 nan 8.370 nan 0.000 0.456 237 E N -0.048 120.117 120.200 -0.059 0.000 2.077 237 E HA -0.149 4.218 4.350 0.029 0.000 0.193 237 E C 2.195 178.752 176.600 -0.071 0.000 0.989 237 E CA 0.965 57.315 56.400 -0.084 0.000 0.800 237 E CB -0.216 29.521 29.700 0.062 0.000 0.746 237 E HN 0.389 nan 8.360 nan 0.000 0.452 238 A N 1.856 124.665 122.820 -0.017 0.000 1.908 238 A HA -0.269 4.069 4.320 0.029 0.000 0.218 238 A C 2.095 179.646 177.584 -0.054 0.000 1.181 238 A CA 1.780 53.811 52.037 -0.009 0.000 0.627 238 A CB -0.444 18.555 19.000 -0.001 0.000 0.818 238 A HN 0.088 nan 8.150 nan 0.000 0.445 239 K N -0.426 119.907 120.400 -0.112 0.000 2.057 239 K HA -0.157 4.181 4.320 0.029 0.000 0.207 239 K C 2.238 178.752 176.600 -0.144 0.000 1.049 239 K CA 1.449 57.634 56.287 -0.170 0.000 0.931 239 K CB -0.183 32.105 32.500 -0.354 0.000 0.714 239 K HN 0.451 nan 8.250 nan 0.000 0.440 240 R N 0.116 120.521 120.500 -0.158 0.000 2.120 240 R HA -0.090 4.267 4.340 0.029 0.000 0.234 240 R C 2.396 178.664 176.300 -0.053 0.000 1.123 240 R CA 1.682 57.787 56.100 0.008 0.000 0.975 240 R CB -0.208 30.071 30.300 -0.034 0.000 0.866 240 R HN 0.337 nan 8.270 nan 0.000 0.446 241 M N -0.192 119.350 119.600 -0.098 0.000 2.160 241 M HA -0.137 4.360 4.480 0.029 0.000 0.264 241 M C 1.937 178.167 176.300 -0.118 0.000 1.073 241 M CA 1.546 56.792 55.300 -0.091 0.000 1.142 241 M CB -0.000 32.587 32.600 -0.022 0.000 1.358 241 M HN 0.204 nan 8.290 nan 0.000 0.422 242 C N 0.805 120.064 119.300 -0.069 0.000 2.422 242 C HA -0.069 4.408 4.460 0.029 0.000 0.279 242 C C 2.754 177.668 174.990 -0.128 0.000 1.305 242 C CA 0.978 59.978 59.018 -0.030 0.000 1.757 242 C CB -1.985 25.774 27.740 0.032 0.000 1.962 242 C HN 0.830 nan 8.230 nan 0.000 0.499 243 G N 0.387 109.030 108.800 -0.262 0.000 2.440 243 G HA2 -0.222 3.756 3.960 0.029 0.000 0.218 243 G HA3 -0.222 3.756 3.960 0.029 0.000 0.218 243 G C 1.509 175.755 174.900 -1.090 0.000 1.154 243 G CA 1.052 45.767 45.100 -0.641 0.000 0.767 243 G HN 0.478 nan 8.290 nan 0.000 0.552 244 L N 0.559 121.104 121.223 -1.132 0.000 2.046 244 L HA 0.087 4.444 4.340 0.029 0.000 0.208 244 L C 2.722 179.423 176.870 -0.281 0.000 1.077 244 L CA 1.362 55.824 54.840 -0.631 0.000 0.747 244 L CB -0.468 41.446 42.059 -0.243 0.000 0.896 244 L HN 0.221 nan 8.230 nan 0.000 0.432 245 L N -1.307 119.807 121.223 -0.183 0.000 2.042 245 L HA -0.267 4.091 4.340 0.029 0.000 0.210 245 L C 2.598 179.279 176.870 -0.315 0.000 1.076 245 L CA 1.351 56.155 54.840 -0.060 0.000 0.749 245 L CB -0.700 41.464 42.059 0.175 0.000 0.893 245 L HN 0.327 nan 8.230 nan 0.000 0.432 246 L N -0.641 120.430 121.223 -0.253 0.000 1.990 246 L HA -0.260 4.097 4.340 0.029 0.000 0.213 246 L C 2.566 179.167 176.870 -0.447 0.000 1.072 246 L CA 1.382 55.990 54.840 -0.387 0.000 0.755 246 L CB -0.452 41.510 42.059 -0.161 0.000 0.889 246 L HN 0.075 nan 8.230 nan 0.000 0.432 247 V N -0.196 119.561 119.914 -0.262 0.000 2.343 247 V HA -0.231 3.906 4.120 0.029 0.000 0.247 247 V C 2.571 178.577 176.094 -0.147 0.000 1.051 247 V CA 1.963 64.192 62.300 -0.118 0.000 1.036 247 V CB -1.343 30.538 31.823 0.097 0.000 0.654 247 V HN 0.615 nan 8.190 nan 0.000 0.451 248 G N 0.078 108.770 108.800 -0.179 0.000 2.418 248 G HA2 -0.151 3.826 3.960 0.029 0.000 0.217 248 G HA3 -0.151 3.826 3.960 0.029 0.000 0.217 248 G C 1.607 176.348 174.900 -0.265 0.000 1.158 248 G CA 0.941 45.953 45.100 -0.148 0.000 0.771 248 G HN 0.591 nan 8.290 nan 0.000 0.545 249 G N 0.224 108.650 108.800 -0.623 0.000 2.408 249 G HA2 0.023 4.001 3.960 0.029 0.000 0.217 249 G HA3 0.023 4.001 3.960 0.029 0.000 0.217 249 G C 1.477 176.133 174.900 -0.407 0.000 1.150 249 G CA 0.637 45.273 45.100 -0.774 0.000 0.776 249 G HN 0.342 nan 8.290 nan 0.000 0.542 250 L N -0.545 120.460 121.223 -0.364 0.000 2.590 250 L HA 0.378 4.735 4.340 0.029 0.000 0.227 250 L C 0.640 177.445 176.870 -0.107 0.000 1.099 250 L CA 0.620 55.344 54.840 -0.194 0.000 0.872 250 L CB 0.753 42.703 42.059 -0.182 0.000 1.088 250 L HN 0.074 nan 8.230 nan 0.000 0.479 251 D N -2.128 118.220 120.400 -0.087 0.000 2.785 251 D HA 0.116 4.773 4.640 0.029 0.000 0.324 251 D C 1.071 177.377 176.300 0.010 0.000 1.523 251 D CA 0.835 54.819 54.000 -0.026 0.000 0.789 251 D CB 0.544 41.341 40.800 -0.004 0.000 1.171 251 D HN 0.231 nan 8.370 nan 0.000 0.447 252 T N -4.311 110.251 114.554 0.013 0.000 3.463 252 T HA 0.081 4.449 4.350 0.029 0.000 0.203 252 T C 1.817 176.583 174.700 0.110 0.000 0.955 252 T CA 0.550 62.683 62.100 0.055 0.000 1.230 252 T CB -0.542 68.353 68.868 0.046 0.000 1.392 252 T HN -0.170 nan 8.240 nan 0.000 0.361 253 V N 2.480 122.461 119.914 0.112 0.000 2.324 253 V HA -0.174 3.963 4.120 0.029 0.000 0.250 253 V C 2.950 179.156 176.094 0.187 0.000 1.060 253 V CA 1.843 64.258 62.300 0.191 0.000 1.042 253 V CB -1.038 30.874 31.823 0.148 0.000 0.650 253 V HN 0.458 nan 8.190 nan 0.000 0.450 254 V N 0.810 120.777 119.914 0.088 0.000 2.278 254 V HA -0.380 3.758 4.120 0.029 0.000 0.251 254 V C 2.071 178.187 176.094 0.036 0.000 1.062 254 V CA 2.844 65.172 62.300 0.046 0.000 1.038 254 V CB -1.037 30.782 31.823 -0.007 0.000 0.646 254 V HN 0.679 nan 8.190 nan 0.000 0.447 255 N N -0.855 117.866 118.700 0.036 0.000 2.207 255 N HA -0.085 4.672 4.740 0.029 0.000 0.182 255 N C 1.714 177.191 175.510 -0.055 0.000 1.020 255 N CA 1.163 54.176 53.050 -0.062 0.000 0.858 255 N CB -0.293 38.194 38.487 0.001 0.000 0.991 255 N HN 0.471 nan 8.380 nan 0.000 0.427 256 F N 1.905 121.890 119.950 0.058 0.000 2.126 256 F HA -0.058 4.483 4.527 0.024 0.000 0.299 256 F C 1.697 177.561 175.800 0.108 0.000 1.096 256 F CA 1.154 59.252 58.000 0.164 0.000 1.255 256 F CB -0.258 38.812 39.000 0.116 0.000 0.997 256 F HN -0.031 nan 8.300 nan 0.000 0.479 257 L N -0.713 120.550 121.223 0.068 0.000 2.079 257 L HA -0.267 4.090 4.340 0.029 0.000 0.210 257 L C 2.516 179.353 176.870 -0.055 0.000 1.081 257 L CA 1.541 56.422 54.840 0.070 0.000 0.752 257 L CB -0.927 41.346 42.059 0.356 0.000 0.896 257 L HN 0.104 nan 8.230 nan 0.000 0.433 258 S N -0.665 114.996 115.700 -0.065 0.000 2.387 258 S HA -0.080 4.407 4.470 0.029 0.000 0.226 258 S C 1.744 176.077 174.600 -0.445 0.000 1.026 258 S CA 0.966 59.059 58.200 -0.178 0.000 0.972 258 S CB -0.255 62.851 63.200 -0.157 0.000 0.814 258 S HN 0.211 nan 8.310 nan 0.000 0.477 259 F N 2.271 121.957 119.950 -0.441 0.000 2.126 259 F HA -0.101 4.446 4.527 0.034 0.000 0.299 259 F C 2.767 178.007 175.800 -0.933 0.000 1.096 259 F CA 0.904 58.488 58.000 -0.692 0.000 1.255 259 F CB -1.051 37.529 39.000 -0.699 0.000 0.997 259 F HN 0.101 nan 8.300 nan 0.000 0.479 260 S N -0.520 114.771 115.700 -0.681 0.000 2.368 260 S HA -0.150 4.337 4.470 0.029 0.000 0.224 260 S C 2.050 176.442 174.600 -0.348 0.000 1.029 260 S CA 1.108 58.988 58.200 -0.532 0.000 0.988 260 S CB -0.212 62.696 63.200 -0.487 0.000 0.838 260 S HN 0.190 nan 8.310 nan 0.000 0.462 261 M N 1.097 120.395 119.600 -0.504 0.000 2.419 261 M HA 0.070 4.567 4.480 0.029 0.000 0.264 261 M C 2.093 178.139 176.300 -0.423 0.000 1.082 261 M CA 0.851 55.760 55.300 -0.651 0.000 1.119 261 M CB -1.020 30.672 32.600 -1.513 0.000 1.398 261 M HN 0.440 nan 8.290 nan 0.000 0.453 262 E N 0.066 120.056 120.200 -0.350 0.000 2.047 262 E HA -0.211 4.156 4.350 0.029 0.000 0.191 262 E C 1.959 178.486 176.600 -0.122 0.000 0.987 262 E CA 1.008 57.300 56.400 -0.180 0.000 0.799 262 E CB -0.156 29.481 29.700 -0.105 0.000 0.752 262 E HN 0.342 nan 8.360 nan 0.000 0.449 263 F N 1.582 121.349 119.950 -0.305 0.000 2.095 263 F HA -0.171 4.374 4.527 0.030 0.000 0.298 263 F C 1.914 177.639 175.800 -0.124 0.000 1.104 263 F CA 1.452 59.334 58.000 -0.198 0.000 1.232 263 F CB -0.244 38.614 39.000 -0.235 0.000 0.987 263 F HN 0.006 nan 8.300 nan 0.000 0.475 264 L N -0.065 121.021 121.223 -0.228 0.000 2.093 264 L HA -0.154 4.203 4.340 0.029 0.000 0.208 264 L C 2.817 179.428 176.870 -0.433 0.000 1.085 264 L CA 1.028 55.696 54.840 -0.286 0.000 0.755 264 L CB -1.233 40.834 42.059 0.014 0.000 0.904 264 L HN 0.268 nan 8.230 nan 0.000 0.435 265 A N 0.245 122.913 122.820 -0.253 0.000 1.940 265 A HA -0.216 4.122 4.320 0.029 0.000 0.219 265 A C 2.216 179.630 177.584 -0.284 0.000 1.176 265 A CA 1.689 53.557 52.037 -0.282 0.000 0.631 265 A CB -0.277 18.764 19.000 0.068 0.000 0.814 265 A HN 0.360 nan 8.150 nan 0.000 0.446 266 K N -0.954 119.283 120.400 -0.271 0.000 2.393 266 K HA 0.136 4.473 4.320 0.029 0.000 0.193 266 K C 0.259 176.689 176.600 -0.284 0.000 1.026 266 K CA 0.477 56.634 56.287 -0.217 0.000 1.064 266 K CB 0.338 32.756 32.500 -0.136 0.000 0.833 266 K HN 0.237 nan 8.250 nan 0.000 0.521 267 S N 1.222 116.661 115.700 -0.435 0.000 2.259 267 S HA 0.266 4.754 4.470 0.029 0.000 0.181 267 S C -2.324 172.129 174.600 -0.244 0.000 1.589 267 S CA -1.791 56.194 58.200 -0.360 0.000 1.234 267 S CB 0.674 63.510 63.200 -0.606 0.000 1.119 267 S HN -0.124 nan 8.310 nan 0.000 0.458 268 P HA -0.129 nan 4.420 nan 0.000 0.216 268 P C 0.861 178.100 177.300 -0.101 0.000 1.150 268 P CA 1.221 64.225 63.100 -0.160 0.000 0.843 268 P CB 0.199 31.826 31.700 -0.123 0.000 0.787 269 E N -1.721 118.424 120.200 -0.091 0.000 2.110 269 E HA -0.199 4.168 4.350 0.029 0.000 0.193 269 E C 1.867 178.386 176.600 -0.135 0.000 0.988 269 E CA 1.297 57.626 56.400 -0.118 0.000 0.804 269 E CB -1.105 28.496 29.700 -0.165 0.000 0.745 269 E HN 0.491 nan 8.360 nan 0.000 0.458 270 H N 0.104 119.124 119.070 -0.084 0.000 2.395 270 H HA 0.124 4.692 4.556 0.020 0.000 0.299 270 H C 1.913 177.328 175.328 0.144 0.000 1.070 270 H CA 1.254 57.313 56.048 0.018 0.000 1.356 270 H CB 0.131 29.884 29.762 -0.015 0.000 1.401 270 H HN 0.011 nan 8.280 nan 0.000 0.524 271 R N 0.437 121.009 120.500 0.120 0.000 2.083 271 R HA -0.166 4.191 4.340 0.029 0.000 0.237 271 R C 2.091 178.441 176.300 0.082 0.000 1.137 271 R CA 1.342 57.488 56.100 0.077 0.000 0.951 271 R CB -0.171 30.086 30.300 -0.071 0.000 0.851 271 R HN 0.354 nan 8.270 nan 0.000 0.434 272 Q N 0.852 120.672 119.800 0.033 0.000 2.061 272 Q HA -0.213 4.145 4.340 0.029 0.000 0.204 272 Q C 1.933 177.968 176.000 0.059 0.000 0.984 272 Q CA 1.552 57.371 55.803 0.027 0.000 0.846 272 Q CB -0.407 28.328 28.738 -0.006 0.000 0.902 272 Q HN 0.490 nan 8.270 nan 0.000 0.421 273 E N 0.211 120.459 120.200 0.081 0.000 2.070 273 E HA -0.186 4.181 4.350 0.029 0.000 0.197 273 E C 1.940 178.634 176.600 0.156 0.000 1.004 273 E CA 1.091 57.566 56.400 0.125 0.000 0.805 273 E CB -0.068 29.736 29.700 0.174 0.000 0.744 273 E HN 0.311 nan 8.360 nan 0.000 0.451 274 L N 0.255 121.592 121.223 0.191 0.000 2.240 274 L HA -0.059 4.298 4.340 0.029 0.000 0.211 274 L C 2.390 179.312 176.870 0.087 0.000 1.106 274 L CA 0.314 55.232 54.840 0.130 0.000 0.793 274 L CB -0.201 41.933 42.059 0.125 0.000 0.927 274 L HN 0.218 nan 8.230 nan 0.000 0.446 275 I N -0.063 120.557 120.570 0.083 0.000 2.252 275 I HA -0.236 3.951 4.170 0.029 0.000 0.245 275 I C 2.319 178.463 176.117 0.046 0.000 1.102 275 I CA 1.381 62.716 61.300 0.058 0.000 1.385 275 I CB -0.159 37.870 38.000 0.049 0.000 1.064 275 I HN 0.230 nan 8.210 nan 0.000 0.414 276 E N 0.697 120.926 120.200 0.049 0.000 2.158 276 E HA -0.023 4.344 4.350 0.029 0.000 0.191 276 E C 0.555 177.180 176.600 0.042 0.000 0.982 276 E CA 0.622 57.045 56.400 0.039 0.000 0.823 276 E CB 0.214 29.935 29.700 0.035 0.000 0.766 276 E HN 0.408 nan 8.360 nan 0.000 0.468 277 R N 0.942 121.475 120.500 0.055 0.000 2.748 277 R HA 0.163 4.520 4.340 0.029 0.000 0.283 277 R C -2.222 174.107 176.300 0.049 0.000 1.507 277 R CA -1.164 54.967 56.100 0.053 0.000 1.666 277 R CB 0.790 31.128 30.300 0.064 0.000 1.237 277 R HN 0.047 nan 8.270 nan 0.000 0.633 278 P HA -0.231 nan 4.420 nan 0.000 0.221 278 P C 1.029 178.344 177.300 0.024 0.000 1.145 278 P CA 1.271 64.391 63.100 0.033 0.000 0.795 278 P CB 0.323 32.041 31.700 0.031 0.000 0.775 279 E N 1.040 121.256 120.200 0.027 0.000 2.409 279 E HA -0.171 4.196 4.350 0.029 0.000 0.198 279 E C 1.582 178.194 176.600 0.020 0.000 1.024 279 E CA 0.789 57.203 56.400 0.024 0.000 0.861 279 E CB -0.687 29.030 29.700 0.027 0.000 0.788 279 E HN 0.307 nan 8.360 nan 0.000 0.521 280 R N 0.177 120.688 120.500 0.018 0.000 2.313 280 R HA 0.240 4.597 4.340 0.029 0.000 0.199 280 R C 2.266 178.524 176.300 -0.070 0.000 0.958 280 R CA 0.132 56.234 56.100 0.003 0.000 1.047 280 R CB -0.153 30.175 30.300 0.047 0.000 0.955 280 R HN 0.211 nan 8.270 nan 0.000 0.481 281 I N 1.475 122.011 120.570 -0.056 0.000 2.163 281 I HA -0.220 3.967 4.170 0.029 0.000 0.243 281 I C -0.822 175.251 176.117 -0.072 0.000 1.085 281 I CA 1.484 62.732 61.300 -0.087 0.000 1.347 281 I CB -0.948 37.038 38.000 -0.023 0.000 1.044 281 I HN 0.047 nan 8.210 nan 0.000 0.408 282 P HA -0.196 nan 4.420 nan 0.000 0.215 282 P C 1.469 178.769 177.300 -0.000 0.000 1.157 282 P CA 1.918 65.024 63.100 0.010 0.000 0.868 282 P CB -0.038 31.679 31.700 0.029 0.000 0.788 283 A N -0.164 122.648 122.820 -0.013 0.000 1.933 283 A HA -0.104 4.233 4.320 0.029 0.000 0.218 283 A C 2.314 179.870 177.584 -0.047 0.000 1.175 283 A CA 2.027 54.067 52.037 0.005 0.000 0.628 283 A CB -1.606 17.415 19.000 0.034 0.000 0.814 283 A HN 0.188 nan 8.150 nan 0.000 0.444 284 A N -0.859 121.812 122.820 -0.248 0.000 1.877 284 A HA -0.233 4.104 4.320 0.029 0.000 0.216 284 A C 2.420 179.882 177.584 -0.203 0.000 1.186 284 A CA 1.741 53.404 52.037 -0.623 0.000 0.620 284 A CB -1.527 16.702 19.000 -1.285 0.000 0.822 284 A HN 0.919 nan 8.150 nan 0.000 0.443 285 C N -0.568 118.681 119.300 -0.086 0.000 2.398 285 C HA -0.176 4.302 4.460 0.029 0.000 0.276 285 C C 2.590 177.627 174.990 0.079 0.000 1.222 285 C CA 2.002 61.059 59.018 0.065 0.000 1.746 285 C CB -1.159 26.632 27.740 0.084 0.000 2.039 285 C HN 0.694 nan 8.230 nan 0.000 0.470 286 E N 0.534 120.769 120.200 0.059 0.000 2.077 286 E HA -0.191 4.177 4.350 0.029 0.000 0.193 286 E C 2.060 178.685 176.600 0.043 0.000 0.989 286 E CA 1.851 58.293 56.400 0.071 0.000 0.800 286 E CB -0.381 29.392 29.700 0.122 0.000 0.746 286 E HN 0.778 nan 8.360 nan 0.000 0.452 287 E N -0.065 120.182 120.200 0.079 0.000 2.110 287 E HA -0.124 4.243 4.350 0.029 0.000 0.193 287 E C 1.873 178.488 176.600 0.025 0.000 0.988 287 E CA 1.079 57.525 56.400 0.076 0.000 0.804 287 E CB -0.263 29.560 29.700 0.205 0.000 0.745 287 E HN 0.340 nan 8.360 nan 0.000 0.458 288 L N -0.147 121.156 121.223 0.133 0.000 2.093 288 L HA -0.098 4.259 4.340 0.029 0.000 0.208 288 L C 2.447 179.522 176.870 0.343 0.000 1.085 288 L CA 0.695 55.687 54.840 0.253 0.000 0.755 288 L CB -0.349 41.941 42.059 0.386 0.000 0.904 288 L HN 0.197 nan 8.230 nan 0.000 0.435 289 L N -0.525 120.773 121.223 0.125 0.000 2.131 289 L HA -0.211 4.146 4.340 0.029 0.000 0.210 289 L C 2.852 179.465 176.870 -0.428 0.000 1.092 289 L CA 1.111 55.760 54.840 -0.318 0.000 0.759 289 L CB -0.444 41.222 42.059 -0.655 0.000 0.903 289 L HN 0.260 nan 8.230 nan 0.000 0.435 290 R N 0.296 120.582 120.500 -0.356 0.000 2.061 290 R HA -0.198 4.159 4.340 0.029 0.000 0.230 290 R C 2.481 178.601 176.300 -0.300 0.000 1.140 290 R CA 1.550 57.473 56.100 -0.295 0.000 0.940 290 R CB -0.106 30.119 30.300 -0.125 0.000 0.839 290 R HN 0.068 nan 8.270 nan 0.000 0.429 291 R N -0.227 120.042 120.500 -0.385 0.000 2.115 291 R HA -0.068 4.290 4.340 0.029 0.000 0.230 291 R C 0.536 176.305 176.300 -0.886 0.000 1.111 291 R CA 1.478 57.156 56.100 -0.705 0.000 0.976 291 R CB -0.110 29.573 30.300 -1.029 0.000 0.870 291 R HN 0.231 nan 8.270 nan 0.000 0.445 292 F N 0.050 119.895 119.950 -0.175 0.000 2.855 292 F HA 0.436 4.989 4.527 0.043 0.000 0.317 292 F C 0.392 176.083 175.800 -0.182 0.000 1.169 292 F CA -0.585 57.257 58.000 -0.263 0.000 1.299 292 F CB -0.088 38.763 39.000 -0.249 0.000 0.962 292 F HN -0.151 nan 8.300 nan 0.000 0.506 293 S N 1.566 117.171 115.700 -0.159 0.000 2.559 293 S HA 0.224 4.711 4.470 0.029 0.000 0.282 293 S C 0.931 175.363 174.600 -0.280 0.000 1.336 293 S CA 0.177 58.233 58.200 -0.240 0.000 1.037 293 S CB 0.429 63.450 63.200 -0.297 0.000 0.853 293 S HN 0.548 nan 8.310 nan 0.000 0.523 294 L N 1.698 122.770 121.223 -0.251 0.000 3.689 294 L HA 0.563 4.920 4.340 0.029 0.000 0.344 294 L C -0.864 175.858 176.870 -0.247 0.000 1.221 294 L CA -0.549 54.155 54.840 -0.226 0.000 1.171 294 L CB 0.174 42.252 42.059 0.032 0.000 1.540 294 L HN 0.329 nan 8.230 nan 0.000 0.631 295 V N 1.931 121.683 119.914 -0.270 0.000 2.547 295 V HA 0.845 4.983 4.120 0.029 0.000 0.299 295 V C 0.222 176.126 176.094 -0.317 0.000 1.040 295 V CA 0.015 62.170 62.300 -0.241 0.000 0.913 295 V CB 1.565 33.287 31.823 -0.168 0.000 0.992 295 V HN 0.334 nan 8.190 nan 0.000 0.449 296 A N 5.389 128.025 122.820 -0.307 0.000 2.569 296 A HA 0.744 5.082 4.320 0.029 0.000 0.282 296 A C -1.261 176.209 177.584 -0.189 0.000 1.165 296 A CA -0.281 51.601 52.037 -0.259 0.000 0.747 296 A CB 0.568 19.348 19.000 -0.367 0.000 1.215 296 A HN 0.532 nan 8.150 nan 0.000 0.431 297 L N 1.216 122.382 121.223 -0.094 0.000 2.335 297 L HA 0.947 5.304 4.340 0.029 0.000 0.268 297 L C 0.923 177.790 176.870 -0.005 0.000 1.016 297 L CA -0.015 54.770 54.840 -0.091 0.000 0.805 297 L CB 1.628 43.679 42.059 -0.013 0.000 1.311 297 L HN 0.800 nan 8.230 nan 0.000 0.456 298 G N 0.200 108.983 108.800 -0.028 0.000 3.105 298 G HA2 0.781 4.758 3.960 0.029 0.000 0.277 298 G HA3 0.781 4.758 3.960 0.029 0.000 0.277 298 G C -1.047 173.858 174.900 0.007 0.000 1.375 298 G CA -0.446 44.637 45.100 -0.029 0.000 0.962 298 G HN 0.315 nan 8.290 nan 0.000 0.541 299 R N -1.348 119.166 120.500 0.023 0.000 2.781 299 R HA 0.546 4.904 4.340 0.029 0.000 0.269 299 R C -1.554 174.828 176.300 0.137 0.000 1.025 299 R CA -0.750 55.403 56.100 0.089 0.000 0.914 299 R CB 1.952 32.328 30.300 0.127 0.000 1.236 299 R HN 0.549 nan 8.270 nan 0.000 0.465 300 I N 1.478 122.134 120.570 0.142 0.000 2.474 300 I HA 0.273 4.460 4.170 0.029 0.000 0.294 300 I C -0.545 175.642 176.117 0.117 0.000 1.005 300 I CA -1.044 60.340 61.300 0.140 0.000 1.113 300 I CB 1.265 39.324 38.000 0.098 0.000 1.289 300 I HN 0.244 nan 8.210 nan 0.000 0.436 301 L N 6.594 127.887 121.223 0.117 0.000 2.462 301 L HA 0.090 4.447 4.340 0.029 0.000 0.272 301 L C 1.571 178.436 176.870 -0.008 0.000 1.166 301 L CA 0.531 55.374 54.840 0.005 0.000 0.880 301 L CB 0.892 42.984 42.059 0.056 0.000 1.142 301 L HN 0.803 nan 8.230 nan 0.000 0.473 302 T N -1.498 113.013 114.554 -0.072 0.000 3.067 302 T HA 0.055 4.422 4.350 0.029 0.000 0.261 302 T C 0.749 175.423 174.700 -0.043 0.000 1.110 302 T CA 0.437 62.506 62.100 -0.052 0.000 1.113 302 T CB 0.147 68.960 68.868 -0.091 0.000 0.917 302 T HN 0.618 nan 8.240 nan 0.000 0.499 303 S N -0.192 115.486 115.700 -0.037 0.000 2.615 303 S HA 0.494 4.981 4.470 0.029 0.000 0.269 303 S C -1.951 172.665 174.600 0.027 0.000 1.161 303 S CA -1.127 57.072 58.200 -0.001 0.000 0.817 303 S CB 1.228 64.428 63.200 0.002 0.000 1.131 303 S HN 0.045 nan 8.310 nan 0.000 0.467 304 D N 1.056 121.477 120.400 0.034 0.000 2.472 304 D HA 0.421 5.078 4.640 0.029 0.000 0.237 304 D C -0.921 175.451 176.300 0.121 0.000 1.141 304 D CA 1.095 55.123 54.000 0.047 0.000 0.875 304 D CB 0.046 40.859 40.800 0.020 0.000 1.192 304 D HN 0.533 nan 8.370 nan 0.000 0.450 305 Y N 0.626 120.868 120.300 -0.097 0.000 2.333 305 Y HA 0.130 4.697 4.550 0.028 0.000 0.319 305 Y C -1.090 174.747 175.900 -0.106 0.000 1.200 305 Y CA -0.924 57.074 58.100 -0.170 0.000 1.084 305 Y CB 1.093 39.326 38.460 -0.379 0.000 1.268 305 Y HN 0.349 nan 8.280 nan 0.000 0.422 306 E N 6.036 126.008 120.200 -0.380 0.000 2.223 306 E HA 0.345 4.713 4.350 0.029 0.000 0.282 306 E C -1.861 174.338 176.600 -0.668 0.000 1.046 306 E CA -0.313 55.856 56.400 -0.386 0.000 0.857 306 E CB 0.571 30.143 29.700 -0.212 0.000 1.055 306 E HN 0.447 nan 8.360 nan 0.000 0.409 307 F N 5.353 124.941 119.950 -0.602 0.000 2.539 307 F HA 0.239 4.783 4.527 0.029 0.000 0.328 307 F C -0.420 175.307 175.800 -0.122 0.000 1.148 307 F CA -0.631 57.108 58.000 -0.435 0.000 0.940 307 F CB 0.630 39.482 39.000 -0.248 0.000 1.194 307 F HN 0.674 nan 8.300 nan 0.000 0.438 308 H N 4.141 122.870 119.070 -0.567 0.000 2.626 308 H HA -0.197 4.376 4.556 0.029 0.000 0.317 308 H C 1.386 176.557 175.328 -0.262 0.000 1.140 308 H CA 1.165 56.939 56.048 -0.456 0.000 1.134 308 H CB -1.014 28.386 29.762 -0.603 0.000 1.486 308 H HN 1.207 nan 8.280 nan 0.000 0.417 309 G N -1.069 107.639 108.800 -0.153 0.000 2.162 309 G HA2 -0.306 3.672 3.960 0.029 0.000 0.260 309 G HA3 -0.306 3.672 3.960 0.029 0.000 0.260 309 G C 0.217 175.082 174.900 -0.058 0.000 0.976 309 G CA 0.296 45.343 45.100 -0.089 0.000 0.655 309 G HN 0.473 nan 8.290 nan 0.000 0.533 310 V N 1.393 121.248 119.914 -0.098 0.000 2.495 310 V HA 0.475 4.613 4.120 0.029 0.000 0.298 310 V C 0.119 176.130 176.094 -0.137 0.000 1.031 310 V CA -1.108 61.123 62.300 -0.115 0.000 0.871 310 V CB 1.890 33.577 31.823 -0.228 0.000 0.988 310 V HN 0.271 nan 8.190 nan 0.000 0.432 311 Q N 4.727 124.501 119.800 -0.043 0.000 2.307 311 Q HA 0.413 4.771 4.340 0.029 0.000 0.261 311 Q C -0.755 175.285 176.000 0.068 0.000 1.051 311 Q CA 0.184 55.995 55.803 0.014 0.000 0.911 311 Q CB 1.089 29.884 28.738 0.095 0.000 1.227 311 Q HN 0.564 nan 8.270 nan 0.000 0.418 312 L N 2.516 123.732 121.223 -0.013 0.000 2.322 312 L HA 0.491 4.849 4.340 0.029 0.000 0.279 312 L C 0.457 177.389 176.870 0.103 0.000 1.036 312 L CA -0.902 53.990 54.840 0.088 0.000 0.807 312 L CB 1.024 43.054 42.059 -0.049 0.000 1.226 312 L HN 0.171 nan 8.230 nan 0.000 0.433 313 K N 1.788 122.261 120.400 0.122 0.000 2.156 313 K HA 0.297 4.635 4.320 0.029 0.000 0.250 313 K C -0.528 176.106 176.600 0.056 0.000 0.955 313 K CA -0.936 55.319 56.287 -0.053 0.000 0.855 313 K CB 1.932 34.205 32.500 -0.378 0.000 1.101 313 K HN 0.416 nan 8.250 nan 0.000 0.434 314 K N 0.305 120.717 120.400 0.020 0.000 2.504 314 K HA -0.070 4.267 4.320 0.029 0.000 0.278 314 K C 0.728 177.368 176.600 0.068 0.000 1.025 314 K CA 1.571 57.880 56.287 0.036 0.000 1.093 314 K CB -0.198 32.311 32.500 0.015 0.000 0.873 314 K HN 0.798 nan 8.250 nan 0.000 0.483 315 G N 3.175 112.030 108.800 0.092 0.000 2.217 315 G HA2 -0.223 3.754 3.960 0.029 0.000 0.246 315 G HA3 -0.223 3.754 3.960 0.029 0.000 0.246 315 G C -0.299 174.713 174.900 0.187 0.000 0.990 315 G CA 0.181 45.351 45.100 0.116 0.000 0.627 315 G HN 0.733 nan 8.290 nan 0.000 0.522 316 D N 1.483 122.044 120.400 0.268 0.000 2.443 316 D HA 0.393 5.050 4.640 0.029 0.000 0.239 316 D C 0.925 177.454 176.300 0.382 0.000 1.136 316 D CA 0.526 54.786 54.000 0.433 0.000 0.879 316 D CB 0.505 41.743 40.800 0.729 0.000 1.195 316 D HN 0.534 nan 8.370 nan 0.000 0.443 317 Q N 0.729 120.739 119.800 0.351 0.000 2.222 317 Q HA 0.593 4.950 4.340 0.029 0.000 0.252 317 Q C -0.322 175.900 176.000 0.370 0.000 0.926 317 Q CA -0.599 55.362 55.803 0.264 0.000 0.899 317 Q CB 2.386 31.199 28.738 0.125 0.000 1.250 317 Q HN 0.458 nan 8.270 nan 0.000 0.441 318 I N 2.517 123.262 120.570 0.292 0.000 2.447 318 I HA 0.261 4.448 4.170 0.029 0.000 0.287 318 I C -1.586 174.593 176.117 0.104 0.000 1.023 318 I CA -1.091 60.388 61.300 0.298 0.000 1.083 318 I CB 1.156 39.338 38.000 0.303 0.000 1.245 318 I HN 0.506 nan 8.210 nan 0.000 0.434 319 L N 8.329 129.625 121.223 0.121 0.000 2.319 319 L HA 0.421 4.778 4.340 0.029 0.000 0.280 319 L C -1.135 175.749 176.870 0.024 0.000 1.099 319 L CA 0.245 55.105 54.840 0.033 0.000 0.828 319 L CB 0.781 42.882 42.059 0.070 0.000 1.150 319 L HN 0.562 nan 8.230 nan 0.000 0.442 320 L N 7.721 128.920 121.223 -0.040 0.000 2.502 320 L HA 0.397 4.754 4.340 0.029 0.000 0.247 320 L C -2.230 174.681 176.870 0.068 0.000 1.180 320 L CA -1.695 53.082 54.840 -0.105 0.000 0.956 320 L CB 0.900 42.639 42.059 -0.533 0.000 1.282 320 L HN 0.490 nan 8.230 nan 0.000 0.470 321 P HA 0.119 nan 4.420 nan 0.000 0.269 321 P C 0.209 177.486 177.300 -0.037 0.000 1.252 321 P CA -0.121 62.966 63.100 -0.021 0.000 0.780 321 P CB 1.073 32.767 31.700 -0.009 0.000 0.829 322 Q N 2.773 122.545 119.800 -0.047 0.000 2.135 322 Q HA -0.196 4.161 4.340 0.029 0.000 0.204 322 Q C 1.933 177.845 176.000 -0.147 0.000 0.981 322 Q CA 1.694 57.454 55.803 -0.071 0.000 0.856 322 Q CB -0.596 28.060 28.738 -0.137 0.000 0.902 322 Q HN 0.499 nan 8.270 nan 0.000 0.425 323 M N -0.335 119.114 119.600 -0.252 0.000 2.108 323 M HA -0.254 4.244 4.480 0.029 0.000 0.257 323 M C 1.400 177.571 176.300 -0.215 0.000 1.071 323 M CA 1.629 56.745 55.300 -0.307 0.000 1.093 323 M CB -0.053 32.234 32.600 -0.522 0.000 1.345 323 M HN 0.298 nan 8.290 nan 0.000 0.403 324 L N -0.412 120.718 121.223 -0.155 0.000 2.313 324 L HA -0.098 4.259 4.340 0.029 0.000 0.214 324 L C 2.690 179.509 176.870 -0.086 0.000 1.119 324 L CA 0.973 55.754 54.840 -0.099 0.000 0.809 324 L CB -0.492 41.535 42.059 -0.052 0.000 0.933 324 L HN 0.490 nan 8.230 nan 0.000 0.449 325 S N -0.123 115.531 115.700 -0.077 0.000 2.368 325 S HA -0.124 4.363 4.470 0.029 0.000 0.225 325 S C 1.976 176.538 174.600 -0.063 0.000 1.030 325 S CA 1.176 59.335 58.200 -0.069 0.000 0.999 325 S CB -0.761 62.400 63.200 -0.066 0.000 0.844 325 S HN 0.400 nan 8.310 nan 0.000 0.459 326 G N 0.933 109.698 108.800 -0.059 0.000 2.572 326 G HA2 0.200 4.178 3.960 0.029 0.000 0.216 326 G HA3 0.200 4.178 3.960 0.029 0.000 0.216 326 G C 1.338 176.187 174.900 -0.085 0.000 1.133 326 G CA 0.342 45.414 45.100 -0.048 0.000 0.791 326 G HN 0.528 nan 8.290 nan 0.000 0.538 327 L N 0.272 121.433 121.223 -0.104 0.000 2.558 327 L HA 0.163 4.520 4.340 0.029 0.000 0.225 327 L C 0.590 177.413 176.870 -0.078 0.000 1.128 327 L CA -0.236 54.540 54.840 -0.107 0.000 0.868 327 L CB 0.032 42.022 42.059 -0.116 0.000 1.006 327 L HN 0.030 nan 8.230 nan 0.000 0.454 328 D N 1.739 122.096 120.400 -0.071 0.000 2.401 328 D HA -0.083 4.574 4.640 0.029 0.000 0.254 328 D C 1.339 177.607 176.300 -0.052 0.000 1.192 328 D CA 0.076 54.038 54.000 -0.063 0.000 0.885 328 D CB 1.074 41.834 40.800 -0.066 0.000 1.147 328 D HN 0.224 nan 8.370 nan 0.000 0.478 329 E N 4.558 124.730 120.200 -0.047 0.000 2.409 329 E HA -0.191 4.176 4.350 0.029 0.000 0.198 329 E C 0.772 177.353 176.600 -0.033 0.000 1.024 329 E CA 0.650 57.028 56.400 -0.036 0.000 0.861 329 E CB -0.073 29.608 29.700 -0.031 0.000 0.788 329 E HN 0.522 nan 8.360 nan 0.000 0.521 330 R N 0.304 120.780 120.500 -0.039 0.000 2.275 330 R HA 0.100 4.458 4.340 0.029 0.000 0.199 330 R C 1.819 178.098 176.300 -0.034 0.000 0.989 330 R CA 0.819 56.897 56.100 -0.036 0.000 1.016 330 R CB 0.161 30.436 30.300 -0.042 0.000 0.918 330 R HN 0.271 nan 8.270 nan 0.000 0.473 331 E N 0.031 120.208 120.200 -0.038 0.000 2.244 331 E HA 0.110 4.477 4.350 0.029 0.000 0.196 331 E C -0.099 176.486 176.600 -0.025 0.000 0.939 331 E CA 0.337 56.716 56.400 -0.035 0.000 0.884 331 E CB 0.504 30.177 29.700 -0.044 0.000 0.850 331 E HN 0.206 nan 8.360 nan 0.000 0.481 332 N N 0.530 119.214 118.700 -0.026 0.000 2.454 332 N HA 0.298 5.056 4.740 0.029 0.000 0.291 332 N C -1.111 174.391 175.510 -0.014 0.000 1.079 332 N CA -0.175 52.864 53.050 -0.018 0.000 0.893 332 N CB 2.143 40.616 38.487 -0.024 0.000 1.512 332 N HN -0.028 nan 8.380 nan 0.000 0.497 333 A N 0.480 123.298 122.820 -0.002 0.000 2.425 333 A HA 0.255 4.593 4.320 0.029 0.000 0.242 333 A C 0.755 178.348 177.584 0.015 0.000 1.077 333 A CA -0.010 52.028 52.037 0.002 0.000 0.781 333 A CB -0.164 18.839 19.000 0.006 0.000 1.020 333 A HN 0.975 nan 8.150 nan 0.000 0.494 334 C N 1.421 120.727 119.300 0.010 0.000 3.727 334 C HA -0.096 4.381 4.460 0.029 0.000 0.293 334 C C -0.570 174.441 174.990 0.034 0.000 1.339 334 C CA 0.007 59.040 59.018 0.026 0.000 2.150 334 C CB -2.384 25.382 27.740 0.043 0.000 1.383 334 C HN 0.845 nan 8.230 nan 0.000 0.614 335 P HA -0.154 nan 4.420 nan 0.000 0.220 335 P C 1.446 178.693 177.300 -0.087 0.000 1.148 335 P CA 1.436 64.507 63.100 -0.050 0.000 0.803 335 P CB 0.015 31.678 31.700 -0.061 0.000 0.782 336 M N -1.258 118.309 119.600 -0.054 0.000 2.619 336 M HA 0.011 4.509 4.480 0.029 0.000 0.251 336 M C 0.764 177.035 176.300 -0.049 0.000 1.106 336 M CA 0.419 55.671 55.300 -0.080 0.000 1.086 336 M CB -1.744 30.837 32.600 -0.032 0.000 1.465 336 M HN 0.050 nan 8.290 nan 0.000 0.506 337 H N 0.288 119.299 119.070 -0.098 0.000 2.580 337 H HA 0.369 4.917 4.556 -0.013 0.000 0.322 337 H C -1.024 174.231 175.328 -0.121 0.000 1.082 337 H CA -0.371 55.636 56.048 -0.068 0.000 1.383 337 H CB 0.815 30.561 29.762 -0.026 0.000 1.450 337 H HN -0.180 nan 8.280 nan 0.000 0.505 338 V N 5.918 125.467 119.914 -0.609 0.000 2.385 338 V HA 0.145 4.282 4.120 0.029 0.000 0.269 338 V C -0.119 175.551 176.094 -0.706 0.000 1.043 338 V CA -0.257 61.662 62.300 -0.636 0.000 0.906 338 V CB 0.872 32.205 31.823 -0.817 0.000 0.995 338 V HN 0.830 nan 8.190 nan 0.000 0.467 339 D N 4.150 124.283 120.400 -0.445 0.000 2.421 339 D HA 0.346 5.004 4.640 0.029 0.000 0.254 339 D C 0.418 176.741 176.300 0.038 0.000 1.238 339 D CA -0.556 53.305 54.000 -0.232 0.000 0.919 339 D CB 1.041 41.776 40.800 -0.108 0.000 1.152 339 D HN 0.223 nan 8.370 nan 0.000 0.552 340 F N 1.457 121.444 119.950 0.062 0.000 2.408 340 F HA -0.065 4.482 4.527 0.034 0.000 0.300 340 F C 2.512 178.343 175.800 0.052 0.000 1.090 340 F CA 0.781 58.822 58.000 0.069 0.000 1.427 340 F CB -0.801 38.266 39.000 0.113 0.000 1.070 340 F HN 0.389 nan 8.300 nan 0.000 0.549 341 S N -0.461 115.361 115.700 0.203 0.000 2.548 341 S HA 0.016 4.503 4.470 0.029 0.000 0.215 341 S C 1.064 175.724 174.600 0.100 0.000 0.976 341 S CA -0.494 57.785 58.200 0.132 0.000 0.908 341 S CB -0.354 62.907 63.200 0.101 0.000 0.781 341 S HN 0.236 nan 8.310 nan 0.000 0.519 342 R N 2.160 122.718 120.500 0.097 0.000 2.485 342 R HA -0.042 4.316 4.340 0.029 0.000 0.304 342 R C 1.685 178.023 176.300 0.064 0.000 0.934 342 R CA 0.526 56.669 56.100 0.070 0.000 1.102 342 R CB 0.391 30.726 30.300 0.057 0.000 0.906 342 R HN 0.632 nan 8.270 nan 0.000 0.407 343 Q N 3.632 123.463 119.800 0.051 0.000 2.049 343 Q HA -0.104 4.253 4.340 0.029 0.000 0.198 343 Q C -0.022 176.001 176.000 0.038 0.000 0.971 343 Q CA 1.282 57.111 55.803 0.044 0.000 0.833 343 Q CB 0.043 28.802 28.738 0.036 0.000 0.896 343 Q HN 0.426 nan 8.270 nan 0.000 0.434 344 K N 1.708 122.127 120.400 0.032 0.000 2.484 344 K HA 0.375 4.712 4.320 0.029 0.000 0.226 344 K C -1.454 175.160 176.600 0.024 0.000 1.031 344 K CA -0.287 56.014 56.287 0.023 0.000 1.026 344 K CB 2.060 34.568 32.500 0.014 0.000 1.412 344 K HN -0.093 nan 8.250 nan 0.000 0.492 345 V N 2.742 122.678 119.914 0.038 0.000 2.352 345 V HA 0.045 4.182 4.120 0.029 0.000 0.253 345 V C 0.033 176.151 176.094 0.040 0.000 1.083 345 V CA -0.058 62.277 62.300 0.058 0.000 0.993 345 V CB 0.429 32.313 31.823 0.101 0.000 1.111 345 V HN 0.565 nan 8.190 nan 0.000 0.490 346 S N 4.791 120.498 115.700 0.013 0.000 2.475 346 S HA 0.680 5.168 4.470 0.029 0.000 0.281 346 S C -0.349 174.255 174.600 0.006 0.000 1.198 346 S CA -0.480 57.697 58.200 -0.039 0.000 1.063 346 S CB 0.563 63.741 63.200 -0.038 0.000 0.972 346 S HN 1.064 nan 8.310 nan 0.000 0.486 347 H N -1.089 117.951 119.070 -0.049 0.000 3.003 347 H HA 0.585 5.155 4.556 0.024 0.000 0.327 347 H C -0.514 174.774 175.328 -0.065 0.000 1.353 347 H CA -0.885 55.114 56.048 -0.081 0.000 1.142 347 H CB 0.578 30.273 29.762 -0.112 0.000 1.864 347 H HN 0.337 nan 8.280 nan 0.000 0.529 348 T N -1.990 112.632 114.554 0.112 0.000 3.415 348 T HA 0.179 4.547 4.350 0.029 0.000 0.282 348 T C 0.412 175.155 174.700 0.071 0.000 1.007 348 T CA 0.061 62.206 62.100 0.074 0.000 0.958 348 T CB -0.386 68.476 68.868 -0.010 0.000 1.171 348 T HN 0.624 nan 8.240 nan 0.000 0.500 349 T N 1.316 115.968 114.554 0.163 0.000 2.788 349 T HA 0.050 4.418 4.350 0.029 0.000 0.268 349 T C 0.472 174.949 174.700 -0.372 0.000 1.044 349 T CA 1.211 63.128 62.100 -0.305 0.000 1.139 349 T CB -0.373 68.040 68.868 -0.758 0.000 0.867 349 T HN 0.504 nan 8.240 nan 0.000 0.454 350 F N 1.283 121.231 119.950 -0.003 0.000 2.664 350 F HA 0.465 5.010 4.527 0.030 0.000 0.301 350 F C 1.585 177.342 175.800 -0.071 0.000 1.126 350 F CA -0.248 57.719 58.000 -0.055 0.000 1.373 350 F CB -0.569 38.400 39.000 -0.051 0.000 1.042 350 F HN 0.282 nan 8.300 nan 0.000 0.535 351 G N -0.003 108.811 108.800 0.024 0.000 2.660 351 G HA2 -0.071 3.907 3.960 0.029 0.000 0.247 351 G HA3 -0.071 3.907 3.960 0.029 0.000 0.247 351 G C -1.502 173.389 174.900 -0.016 0.000 1.328 351 G CA -0.732 44.297 45.100 -0.119 0.000 0.884 351 G HN 0.523 nan 8.290 nan 0.000 0.531 352 H N -1.004 117.923 119.070 -0.239 0.000 3.085 352 H HA 0.682 5.256 4.556 0.031 0.000 0.356 352 H C 0.570 175.907 175.328 0.015 0.000 1.178 352 H CA 1.887 57.892 56.048 -0.070 0.000 1.214 352 H CB 1.292 31.056 29.762 0.003 0.000 1.881 352 H HN 2.627 nan 8.280 nan 0.000 0.538 353 G N 1.340 109.899 108.800 -0.402 0.000 2.484 353 G HA2 -0.252 3.726 3.960 0.029 0.000 0.225 353 G HA3 -0.252 3.726 3.960 0.029 0.000 0.225 353 G C 1.042 175.914 174.900 -0.047 0.000 1.250 353 G CA 0.546 45.565 45.100 -0.135 0.000 0.926 353 G HN 1.379 nan 8.290 nan 0.000 0.581 354 S N -0.867 114.849 115.700 0.026 0.000 2.522 354 S HA 0.059 4.546 4.470 0.029 0.000 0.227 354 S C 1.293 175.790 174.600 -0.173 0.000 0.986 354 S CA 1.581 59.722 58.200 -0.098 0.000 0.929 354 S CB -0.215 62.865 63.200 -0.200 0.000 0.769 354 S HN 0.718 nan 8.310 nan 0.000 0.529 355 H N 1.018 120.081 119.070 -0.012 0.000 2.519 355 H HA 0.368 4.941 4.556 0.028 0.000 0.289 355 H C 0.003 175.317 175.328 -0.023 0.000 1.040 355 H CA -0.347 55.698 56.048 -0.005 0.000 1.165 355 H CB -0.061 29.711 29.762 0.016 0.000 1.462 355 H HN 0.372 nan 8.280 nan 0.000 0.555 356 L N 1.528 122.775 121.223 0.040 0.000 2.678 356 L HA -0.141 4.216 4.340 0.029 0.000 0.285 356 L C 1.033 177.912 176.870 0.016 0.000 1.233 356 L CA 0.078 54.928 54.840 0.017 0.000 0.920 356 L CB 0.113 42.165 42.059 -0.012 0.000 1.176 356 L HN 0.365 nan 8.230 nan 0.000 0.495 357 C N 5.312 124.627 119.300 0.025 0.000 2.437 357 C HA -0.028 4.449 4.460 0.029 0.000 0.399 357 C C 1.777 176.700 174.990 -0.111 0.000 1.478 357 C CA -0.261 58.752 59.018 -0.009 0.000 1.538 357 C CB -0.790 26.980 27.740 0.049 0.000 2.506 357 C HN 0.791 nan 8.230 nan 0.000 0.603 358 L N 5.025 126.217 121.223 -0.052 0.000 2.446 358 L HA 0.181 4.539 4.340 0.029 0.000 0.219 358 L C 2.398 179.215 176.870 -0.088 0.000 1.116 358 L CA 1.131 55.943 54.840 -0.047 0.000 0.844 358 L CB -0.359 41.712 42.059 0.020 0.000 0.970 358 L HN 0.966 nan 8.230 nan 0.000 0.457 359 G N -0.424 108.305 108.800 -0.117 0.000 3.042 359 G HA2 -0.075 3.903 3.960 0.029 0.000 0.212 359 G HA3 -0.075 3.903 3.960 0.029 0.000 0.212 359 G C 1.361 176.091 174.900 -0.283 0.000 1.166 359 G CA -0.048 44.984 45.100 -0.112 0.000 0.767 359 G HN 0.521 nan 8.290 nan 0.000 0.546 360 Q N -0.169 119.252 119.800 -0.631 0.000 2.224 360 Q HA -0.145 4.212 4.340 0.029 0.000 0.203 360 Q C 1.757 177.291 176.000 -0.776 0.000 0.970 360 Q CA 1.138 56.251 55.803 -1.149 0.000 0.865 360 Q CB -0.499 27.098 28.738 -1.901 0.000 0.922 360 Q HN 0.484 nan 8.270 nan 0.000 0.445 361 H N 0.624 119.539 119.070 -0.258 0.000 2.357 361 H HA -0.056 4.517 4.556 0.029 0.000 0.301 361 H C 2.196 177.484 175.328 -0.067 0.000 1.082 361 H CA 1.292 57.260 56.048 -0.133 0.000 1.342 361 H CB -0.224 29.482 29.762 -0.095 0.000 1.389 361 H HN 0.250 nan 8.280 nan 0.000 0.511 362 L N 1.341 122.578 121.223 0.023 0.000 2.046 362 L HA -0.064 4.293 4.340 0.029 0.000 0.208 362 L C 2.543 179.432 176.870 0.031 0.000 1.077 362 L CA 1.804 56.661 54.840 0.029 0.000 0.747 362 L CB -0.885 41.190 42.059 0.025 0.000 0.896 362 L HN 0.182 nan 8.230 nan 0.000 0.432 363 A N -0.359 122.460 122.820 -0.002 0.000 1.877 363 A HA -0.215 4.123 4.320 0.029 0.000 0.216 363 A C 2.433 180.089 177.584 0.120 0.000 1.186 363 A CA 1.820 53.902 52.037 0.075 0.000 0.620 363 A CB -0.575 18.503 19.000 0.129 0.000 0.822 363 A HN 0.497 nan 8.150 nan 0.000 0.443 364 R N -1.153 119.391 120.500 0.073 0.000 2.081 364 R HA -0.101 4.256 4.340 0.029 0.000 0.235 364 R C 2.401 178.783 176.300 0.137 0.000 1.131 364 R CA 1.236 57.404 56.100 0.114 0.000 0.960 364 R CB -0.292 30.056 30.300 0.080 0.000 0.856 364 R HN 0.304 nan 8.270 nan 0.000 0.436 365 R N 1.174 121.747 120.500 0.122 0.000 2.080 365 R HA -0.130 4.227 4.340 0.029 0.000 0.236 365 R C 2.026 178.454 176.300 0.215 0.000 1.137 365 R CA 1.522 57.708 56.100 0.143 0.000 0.943 365 R CB -0.647 29.723 30.300 0.116 0.000 0.846 365 R HN 0.436 nan 8.270 nan 0.000 0.431 366 E N 0.100 120.439 120.200 0.232 0.000 2.085 366 E HA -0.148 4.220 4.350 0.029 0.000 0.194 366 E C 2.107 178.985 176.600 0.464 0.000 0.994 366 E CA 1.169 57.810 56.400 0.401 0.000 0.801 366 E CB -0.200 29.639 29.700 0.232 0.000 0.743 366 E HN 0.287 nan 8.360 nan 0.000 0.453 367 I N 0.762 121.534 120.570 0.338 0.000 2.163 367 I HA -0.268 3.919 4.170 0.029 0.000 0.240 367 I C 2.353 178.616 176.117 0.243 0.000 1.081 367 I CA 1.087 62.585 61.300 0.329 0.000 1.353 367 I CB -0.187 38.016 38.000 0.338 0.000 1.054 367 I HN 0.083 nan 8.210 nan 0.000 0.407 368 I N -0.108 120.580 120.570 0.197 0.000 2.252 368 I HA -0.235 3.952 4.170 0.029 0.000 0.245 368 I C 2.510 178.708 176.117 0.134 0.000 1.102 368 I CA 1.046 62.429 61.300 0.138 0.000 1.385 368 I CB -0.283 37.784 38.000 0.111 0.000 1.064 368 I HN 0.022 nan 8.210 nan 0.000 0.414 369 V N 0.508 120.526 119.914 0.173 0.000 2.343 369 V HA -0.294 3.843 4.120 0.029 0.000 0.247 369 V C 2.510 178.666 176.094 0.104 0.000 1.051 369 V CA 2.470 64.862 62.300 0.152 0.000 1.036 369 V CB -0.896 31.062 31.823 0.226 0.000 0.654 369 V HN 0.466 nan 8.190 nan 0.000 0.451 370 T N 0.488 115.121 114.554 0.131 0.000 2.652 370 T HA -0.173 4.194 4.350 0.029 0.000 0.267 370 T C 1.889 176.630 174.700 0.069 0.000 1.039 370 T CA 1.766 63.908 62.100 0.070 0.000 1.153 370 T CB -0.352 68.629 68.868 0.188 0.000 0.863 370 T HN 0.296 nan 8.240 nan 0.000 0.428 371 L N 0.566 121.842 121.223 0.087 0.000 2.042 371 L HA -0.148 4.209 4.340 0.029 0.000 0.210 371 L C 2.668 179.592 176.870 0.090 0.000 1.076 371 L CA 1.548 56.434 54.840 0.077 0.000 0.749 371 L CB -0.454 41.643 42.059 0.062 0.000 0.893 371 L HN 0.223 nan 8.230 nan 0.000 0.432 372 K N -0.335 120.109 120.400 0.073 0.000 2.062 372 K HA -0.146 4.191 4.320 0.029 0.000 0.205 372 K C 2.018 178.644 176.600 0.043 0.000 1.051 372 K CA 1.075 57.397 56.287 0.057 0.000 0.941 372 K CB 0.206 32.737 32.500 0.051 0.000 0.719 372 K HN 0.159 nan 8.250 nan 0.000 0.440 373 E N -0.216 120.005 120.200 0.035 0.000 2.170 373 E HA -0.145 4.222 4.350 0.029 0.000 0.191 373 E C 1.604 178.172 176.600 -0.054 0.000 0.981 373 E CA 0.434 56.828 56.400 -0.011 0.000 0.830 373 E CB -0.226 29.464 29.700 -0.017 0.000 0.775 373 E HN 0.482 nan 8.360 nan 0.000 0.470 374 W N 1.589 122.770 121.300 -0.199 0.000 2.378 374 W HA -0.088 4.591 4.660 0.030 0.000 0.313 374 W C 1.756 178.154 176.519 -0.202 0.000 1.197 374 W CA 0.959 58.132 57.345 -0.287 0.000 1.304 374 W CB -0.354 28.882 29.460 -0.373 0.000 1.148 374 W HN 0.011 nan 8.180 nan 0.000 0.494 375 L N 0.431 121.762 121.223 0.181 0.000 2.191 375 L HA -0.218 4.139 4.340 0.029 0.000 0.212 375 L C 2.372 179.247 176.870 0.009 0.000 1.103 375 L CA 1.561 56.489 54.840 0.147 0.000 0.769 375 L CB -1.146 41.012 42.059 0.165 0.000 0.908 375 L HN -0.110 nan 8.230 nan 0.000 0.438 376 T N -0.610 113.924 114.554 -0.034 0.000 2.746 376 T HA -0.171 4.197 4.350 0.029 0.000 0.267 376 T C 2.068 176.697 174.700 -0.119 0.000 1.039 376 T CA 1.393 63.457 62.100 -0.058 0.000 1.142 376 T CB -0.059 68.779 68.868 -0.050 0.000 0.866 376 T HN 0.329 nan 8.240 nan 0.000 0.444 377 R N -0.176 120.188 120.500 -0.226 0.000 2.156 377 R HA 0.329 4.687 4.340 0.029 0.000 0.207 377 R C 0.491 176.553 176.300 -0.397 0.000 1.040 377 R CA 0.617 56.540 56.100 -0.296 0.000 1.013 377 R CB 0.391 30.468 30.300 -0.372 0.000 0.931 377 R HN 0.311 nan 8.270 nan 0.000 0.465 378 I N 1.943 122.180 120.570 -0.556 0.000 2.862 378 I HA 0.183 4.370 4.170 0.029 0.000 0.285 378 I C -1.993 174.031 176.117 -0.155 0.000 1.339 378 I CA -1.520 59.389 61.300 -0.651 0.000 1.002 378 I CB 2.002 39.105 38.000 -1.494 0.000 1.618 378 I HN -0.126 nan 8.210 nan 0.000 0.593 379 P HA -0.073 nan 4.420 nan 0.000 0.221 379 P C 0.195 177.577 177.300 0.137 0.000 1.150 379 P CA 1.258 64.419 63.100 0.102 0.000 0.800 379 P CB 0.417 32.136 31.700 0.031 0.000 0.787 380 D N -0.141 120.345 120.400 0.143 0.000 2.469 380 D HA 0.387 5.044 4.640 0.029 0.000 0.251 380 D C -0.961 175.486 176.300 0.244 0.000 1.173 380 D CA -0.727 53.318 54.000 0.074 0.000 0.882 380 D CB 0.586 41.426 40.800 0.067 0.000 1.129 380 D HN -0.064 nan 8.370 nan 0.000 0.549 381 F N 0.161 120.174 119.950 0.105 0.000 2.662 381 F HA 0.803 5.348 4.527 0.029 0.000 0.312 381 F C -0.840 175.040 175.800 0.133 0.000 1.113 381 F CA -0.888 57.239 58.000 0.212 0.000 0.951 381 F CB 1.275 40.425 39.000 0.249 0.000 1.344 381 F HN 0.017 nan 8.300 nan 0.000 0.462 382 S N 1.109 117.007 115.700 0.329 0.000 2.651 382 S HA 0.610 5.097 4.470 0.029 0.000 0.279 382 S C -1.050 173.672 174.600 0.204 0.000 1.148 382 S CA -0.808 57.479 58.200 0.145 0.000 0.837 382 S CB 1.806 65.056 63.200 0.084 0.000 1.138 382 S HN 0.566 nan 8.310 nan 0.000 0.478 383 I N 2.094 122.728 120.570 0.106 0.000 2.648 383 I HA 0.185 4.372 4.170 0.029 0.000 0.284 383 I C 1.105 177.274 176.117 0.087 0.000 1.153 383 I CA -0.230 61.127 61.300 0.093 0.000 1.426 383 I CB -0.245 37.782 38.000 0.046 0.000 1.381 383 I HN 0.827 nan 8.210 nan 0.000 0.571 384 A N 8.691 131.562 122.820 0.086 0.000 2.507 384 A HA 0.266 4.604 4.320 0.029 0.000 0.235 384 A C -2.071 175.536 177.584 0.040 0.000 1.070 384 A CA -0.748 51.325 52.037 0.060 0.000 0.768 384 A CB -0.914 18.116 19.000 0.051 0.000 1.011 384 A HN 0.542 nan 8.150 nan 0.000 0.502 385 P HA 0.198 nan 4.420 nan 0.000 0.261 385 P C 1.006 178.317 177.300 0.017 0.000 1.183 385 P CA 1.956 65.068 63.100 0.019 0.000 0.761 385 P CB 0.374 32.081 31.700 0.011 0.000 0.785 386 G N 2.219 111.028 108.800 0.016 0.000 2.166 386 G HA2 -0.221 3.756 3.960 0.029 0.000 0.260 386 G HA3 -0.221 3.756 3.960 0.029 0.000 0.260 386 G C 0.457 175.367 174.900 0.016 0.000 0.986 386 G CA 0.074 45.182 45.100 0.014 0.000 0.683 386 G HN 0.862 nan 8.290 nan 0.000 0.527 387 A N -0.611 122.222 122.820 0.021 0.000 2.388 387 A HA 0.702 5.040 4.320 0.029 0.000 0.257 387 A C 0.281 177.877 177.584 0.020 0.000 1.095 387 A CA 0.191 52.243 52.037 0.025 0.000 0.791 387 A CB 0.434 19.455 19.000 0.035 0.000 1.029 387 A HN 0.514 nan 8.150 nan 0.000 0.489 388 Q N 1.842 121.653 119.800 0.018 0.000 2.357 388 Q HA 0.425 4.783 4.340 0.029 0.000 0.266 388 Q C -0.756 175.251 176.000 0.012 0.000 1.021 388 Q CA -0.337 55.472 55.803 0.010 0.000 0.784 388 Q CB 1.752 30.495 28.738 0.008 0.000 1.243 388 Q HN 0.611 nan 8.270 nan 0.000 0.465 389 I N 2.539 123.112 120.570 0.005 0.000 2.452 389 I HA 0.094 4.281 4.170 0.029 0.000 0.287 389 I C 0.149 176.256 176.117 -0.016 0.000 1.079 389 I CA -0.151 61.159 61.300 0.018 0.000 1.387 389 I CB 0.578 38.601 38.000 0.038 0.000 1.404 389 I HN 0.632 nan 8.210 nan 0.000 0.522 390 Q N 6.861 126.689 119.800 0.046 0.000 2.307 390 Q HA 0.331 4.688 4.340 0.029 0.000 0.262 390 Q C -0.908 175.218 176.000 0.210 0.000 0.961 390 Q CA -0.239 55.602 55.803 0.063 0.000 0.882 390 Q CB 0.969 29.747 28.738 0.067 0.000 1.264 390 Q HN 0.587 nan 8.270 nan 0.000 0.446 391 H N 1.834 120.972 119.070 0.113 0.000 2.500 391 H HA 0.567 5.139 4.556 0.027 0.000 0.351 391 H C -0.471 174.942 175.328 0.142 0.000 1.281 391 H CA -1.072 55.070 56.048 0.157 0.000 1.368 391 H CB 1.349 31.275 29.762 0.272 0.000 1.616 391 H HN 0.549 nan 8.280 nan 0.000 0.591 392 K N 0.178 120.752 120.400 0.290 0.000 2.464 392 K HA 0.534 4.872 4.320 0.029 0.000 0.253 392 K C -1.260 175.486 176.600 0.244 0.000 0.933 392 K CA -0.919 55.497 56.287 0.214 0.000 0.801 392 K CB 2.567 35.155 32.500 0.147 0.000 1.271 392 K HN 0.356 nan 8.250 nan 0.000 0.430 393 S N 0.369 116.214 115.700 0.242 0.000 2.532 393 S HA 0.902 5.389 4.470 0.029 0.000 0.301 393 S C -0.486 174.254 174.600 0.234 0.000 1.083 393 S CA 0.178 58.552 58.200 0.290 0.000 1.025 393 S CB 1.491 64.903 63.200 0.352 0.000 1.056 393 S HN 0.994 nan 8.310 nan 0.000 0.494 394 G N 2.542 111.444 108.800 0.170 0.000 2.393 394 G HA2 0.217 4.195 3.960 0.029 0.000 0.264 394 G HA3 0.217 4.195 3.960 0.029 0.000 0.264 394 G C 0.234 175.074 174.900 -0.100 0.000 1.221 394 G CA -0.352 44.749 45.100 0.001 0.000 0.912 394 G HN 0.547 nan 8.290 nan 0.000 0.483 395 I N 0.145 120.638 120.570 -0.129 0.000 2.286 395 I HA 0.017 4.204 4.170 0.029 0.000 0.248 395 I C 0.846 176.860 176.117 -0.172 0.000 1.115 395 I CA 1.502 62.642 61.300 -0.266 0.000 1.392 395 I CB -0.719 36.988 38.000 -0.490 0.000 1.065 395 I HN 0.010 nan 8.210 nan 0.000 0.418 396 V N 0.787 120.667 119.914 -0.057 0.000 2.487 396 V HA 0.302 4.439 4.120 0.029 0.000 0.298 396 V C 0.150 176.269 176.094 0.041 0.000 1.028 396 V CA -0.552 61.735 62.300 -0.021 0.000 0.860 396 V CB 1.840 33.677 31.823 0.024 0.000 0.991 396 V HN 0.094 nan 8.190 nan 0.000 0.427 397 S N 2.222 117.956 115.700 0.057 0.000 2.672 397 S HA 0.894 5.382 4.470 0.029 0.000 0.276 397 S C 0.420 175.185 174.600 0.276 0.000 1.207 397 S CA 0.108 58.410 58.200 0.171 0.000 1.002 397 S CB 1.755 65.035 63.200 0.134 0.000 0.998 397 S HN 1.167 nan 8.310 nan 0.000 0.542 398 G N -0.347 108.581 108.800 0.214 0.000 2.706 398 G HA2 0.574 4.551 3.960 0.029 0.000 0.307 398 G HA3 0.574 4.551 3.960 0.029 0.000 0.307 398 G C -1.887 172.812 174.900 -0.334 0.000 1.307 398 G CA -0.471 44.531 45.100 -0.164 0.000 0.790 398 G HN 0.621 nan 8.290 nan 0.000 0.503 399 V N 0.938 120.581 119.914 -0.452 0.000 2.448 399 V HA 0.297 4.434 4.120 0.029 0.000 0.295 399 V C 0.986 177.041 176.094 -0.065 0.000 1.025 399 V CA -0.394 61.757 62.300 -0.249 0.000 0.859 399 V CB 1.384 32.970 31.823 -0.396 0.000 0.988 399 V HN 0.870 nan 8.190 nan 0.000 0.431 400 Q N 2.769 122.593 119.800 0.041 0.000 2.084 400 Q HA 0.097 4.455 4.340 0.029 0.000 0.202 400 Q C 0.639 176.661 176.000 0.036 0.000 0.978 400 Q CA 1.570 57.400 55.803 0.045 0.000 0.844 400 Q CB 0.325 29.104 28.738 0.070 0.000 0.898 400 Q HN 0.901 nan 8.270 nan 0.000 0.426 401 A N 0.024 122.872 122.820 0.046 0.000 2.594 401 A HA 0.520 4.857 4.320 0.029 0.000 0.296 401 A C -1.943 175.680 177.584 0.065 0.000 1.061 401 A CA -0.618 51.451 52.037 0.054 0.000 0.689 401 A CB 1.435 20.466 19.000 0.053 0.000 1.280 401 A HN 0.096 nan 8.150 nan 0.000 0.406 402 L N 3.010 124.287 121.223 0.090 0.000 2.489 402 L HA 0.493 4.850 4.340 0.029 0.000 0.257 402 L C -2.665 174.284 176.870 0.132 0.000 1.215 402 L CA -1.452 53.445 54.840 0.094 0.000 0.915 402 L CB 1.736 43.845 42.059 0.083 0.000 1.146 402 L HN 0.447 nan 8.230 nan 0.000 0.494 403 P HA 0.261 nan 4.420 nan 0.000 0.282 403 P C -0.941 176.448 177.300 0.149 0.000 1.274 403 P CA 0.031 63.205 63.100 0.123 0.000 0.770 403 P CB 1.096 32.845 31.700 0.082 0.000 0.867 404 L N 3.841 125.199 121.223 0.224 0.000 2.333 404 L HA 0.721 5.078 4.340 0.029 0.000 0.269 404 L C 0.509 177.561 176.870 0.303 0.000 1.010 404 L CA -1.215 53.823 54.840 0.329 0.000 0.818 404 L CB 2.145 44.483 42.059 0.464 0.000 1.306 404 L HN 0.220 nan 8.230 nan 0.000 0.430 405 V N -1.339 118.778 119.914 0.338 0.000 3.078 405 V HA 0.808 4.945 4.120 0.029 0.000 0.311 405 V C -1.566 174.788 176.094 0.433 0.000 1.138 405 V CA -0.612 61.765 62.300 0.129 0.000 1.007 405 V CB 1.795 33.630 31.823 0.020 0.000 1.045 405 V HN 0.985 nan 8.190 nan 0.000 0.432 406 W N 0.480 121.851 121.300 0.117 0.000 2.989 406 W HA 0.735 5.412 4.660 0.029 0.000 0.344 406 W C -1.668 174.887 176.519 0.060 0.000 1.233 406 W CA -0.660 56.752 57.345 0.112 0.000 1.187 406 W CB 0.923 30.476 29.460 0.154 0.000 1.443 406 W HN 0.671 nan 8.180 nan 0.000 0.573 407 D N 2.496 123.045 120.400 0.247 0.000 2.339 407 D HA 0.317 4.974 4.640 0.029 0.000 0.241 407 D C -1.117 175.305 176.300 0.202 0.000 1.183 407 D CA -2.490 51.581 54.000 0.118 0.000 0.859 407 D CB 1.645 42.505 40.800 0.101 0.000 1.067 407 D HN 0.143 nan 8.370 nan 0.000 0.484 408 P HA -0.014 nan 4.420 nan 0.000 0.229 408 P C 0.922 178.292 177.300 0.115 0.000 1.160 408 P CA 0.411 63.617 63.100 0.176 0.000 0.777 408 P CB 0.214 31.951 31.700 0.062 0.000 0.814 409 A N 0.438 123.301 122.820 0.073 0.000 2.015 409 A HA -0.069 4.268 4.320 0.029 0.000 0.219 409 A C 1.769 179.383 177.584 0.051 0.000 1.163 409 A CA 1.836 53.902 52.037 0.048 0.000 0.646 409 A CB -1.557 17.462 19.000 0.031 0.000 0.806 409 A HN 0.351 nan 8.150 nan 0.000 0.448 410 T N -1.225 113.370 114.554 0.068 0.000 3.260 410 T HA 0.362 4.730 4.350 0.029 0.000 0.254 410 T C 0.303 175.037 174.700 0.056 0.000 0.951 410 T CA 0.285 62.418 62.100 0.055 0.000 0.918 410 T CB -0.885 68.016 68.868 0.056 0.000 1.098 410 T HN 0.488 nan 8.240 nan 0.000 0.563 411 T N -1.256 113.334 114.554 0.060 0.000 2.926 411 T HA 0.766 5.133 4.350 0.029 0.000 0.289 411 T C -1.181 173.526 174.700 0.012 0.000 1.054 411 T CA -0.991 61.124 62.100 0.026 0.000 1.015 411 T CB 2.652 71.538 68.868 0.031 0.000 1.167 411 T HN 0.529 nan 8.240 nan 0.000 0.526 412 K N 0.009 120.400 120.400 -0.015 0.000 2.551 412 K HA 0.715 5.052 4.320 0.029 0.000 0.269 412 K C -0.860 175.721 176.600 -0.032 0.000 0.949 412 K CA -1.248 55.031 56.287 -0.014 0.000 0.849 412 K CB 1.906 34.401 32.500 -0.009 0.000 1.411 412 K HN 0.846 nan 8.250 nan 0.000 0.432 413 A N 1.946 124.751 122.820 -0.024 0.000 2.462 413 A HA 0.363 4.700 4.320 0.029 0.000 0.243 413 A C 0.414 177.981 177.584 -0.028 0.000 1.076 413 A CA -0.509 51.510 52.037 -0.030 0.000 0.773 413 A CB 0.246 19.236 19.000 -0.018 0.000 1.010 413 A HN 0.471 nan 8.150 nan 0.000 0.493 414 V N 0.000 119.893 119.914 -0.034 0.000 2.409 414 V HA 0.000 4.137 4.120 0.029 0.000 0.244 414 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 414 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556