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 3fwg_1_B 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 HRQELIQRPE RIPAACEELL RRFSLVADGR ILTSDYEFHG DATA SEQUENCE VQLKKGDQIL LPQMLSGLDE RENACPMHVD FSRQKVSHTT FGHGSHLCLG DATA SEQUENCE QHLARLQIIV 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 0.000 175.498 175.510 -0.020 0.000 1.280 10 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 10 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 11 L N 1.740 122.952 121.223 -0.017 0.000 2.280 11 L HA 0.826 5.170 4.340 0.006 0.000 0.287 11 L C 0.295 177.171 176.870 0.009 0.000 1.023 11 L CA -1.293 53.539 54.840 -0.013 0.000 0.819 11 L CB 0.789 42.837 42.059 -0.019 0.000 1.212 11 L HN 0.354 nan 8.230 nan 0.000 0.420 12 A N 6.373 129.209 122.820 0.026 0.000 2.440 12 A HA 0.572 4.895 4.320 0.006 0.000 0.251 12 A C -2.097 175.528 177.584 0.068 0.000 1.089 12 A CA -0.930 51.139 52.037 0.054 0.000 0.779 12 A CB -0.587 18.461 19.000 0.080 0.000 1.022 12 A HN 0.574 nan 8.150 nan 0.000 0.492 13 P HA 0.051 nan 4.420 nan 0.000 0.262 13 P C -0.299 177.015 177.300 0.022 0.000 1.182 13 P CA -0.083 63.033 63.100 0.026 0.000 0.761 13 P CB 0.217 31.926 31.700 0.016 0.000 0.795 14 L N 7.345 128.554 121.223 -0.025 0.000 2.534 14 L HA 0.189 4.533 4.340 0.006 0.000 0.271 14 L C -1.997 174.750 176.870 -0.205 0.000 1.178 14 L CA -1.324 53.433 54.840 -0.137 0.000 0.907 14 L CB -0.694 41.265 42.059 -0.167 0.000 1.164 14 L HN 0.324 nan 8.230 nan 0.000 0.482 15 P HA 0.124 nan 4.420 nan 0.000 0.267 15 P C -2.092 175.055 177.300 -0.254 0.000 1.200 15 P CA -0.902 62.046 63.100 -0.254 0.000 0.772 15 P CB 0.101 31.598 31.700 -0.339 0.000 0.855 16 P HA -0.236 nan 4.420 nan 0.000 0.217 16 P C 1.278 178.547 177.300 -0.051 0.000 1.151 16 P CA 1.575 64.647 63.100 -0.048 0.000 0.849 16 P CB -0.430 31.281 31.700 0.017 0.000 0.787 17 H N -1.945 117.057 119.070 -0.114 0.000 2.547 17 H HA 0.082 4.642 4.556 0.006 0.000 0.272 17 H C 0.077 175.357 175.328 -0.080 0.000 0.989 17 H CA 0.357 56.366 56.048 -0.066 0.000 1.214 17 H CB -0.777 28.978 29.762 -0.013 0.000 1.389 17 H HN -0.061 nan 8.280 nan 0.000 0.577 18 V N 4.539 124.037 119.914 -0.693 0.000 2.406 18 V HA 0.195 4.319 4.120 0.006 0.000 0.272 18 V C -2.062 173.820 176.094 -0.353 0.000 1.043 18 V CA -1.621 60.270 62.300 -0.681 0.000 0.915 18 V CB 1.249 32.224 31.823 -1.414 0.000 0.988 18 V HN 0.214 nan 8.190 nan 0.000 0.466 19 P HA 0.192 nan 4.420 nan 0.000 0.271 19 P C 0.420 177.613 177.300 -0.178 0.000 1.216 19 P CA -0.195 62.827 63.100 -0.129 0.000 0.771 19 P CB 0.881 32.487 31.700 -0.156 0.000 0.864 20 E N 1.266 121.430 120.200 -0.059 0.000 2.160 20 E HA -0.230 4.123 4.350 0.006 0.000 0.195 20 E C 1.665 178.272 176.600 0.012 0.000 0.991 20 E CA 1.376 57.759 56.400 -0.028 0.000 0.810 20 E CB -0.604 29.109 29.700 0.022 0.000 0.742 20 E HN 0.620 nan 8.360 nan 0.000 0.466 21 H N -0.511 118.574 119.070 0.026 0.000 2.555 21 H HA 0.059 4.619 4.556 0.006 0.000 0.269 21 H C 1.335 176.715 175.328 0.086 0.000 0.988 21 H CA 0.618 56.695 56.048 0.048 0.000 1.178 21 H CB -0.132 29.653 29.762 0.039 0.000 1.373 21 H HN 0.203 nan 8.280 nan 0.000 0.588 22 L N 1.375 122.432 121.223 -0.276 0.000 2.607 22 L HA 0.187 4.531 4.340 0.006 0.000 0.228 22 L C 0.159 177.087 176.870 0.097 0.000 1.123 22 L CA -0.264 54.531 54.840 -0.076 0.000 0.890 22 L CB 0.712 42.734 42.059 -0.061 0.000 1.103 22 L HN -0.023 nan 8.230 nan 0.000 0.468 23 V N 0.795 120.757 119.914 0.081 0.000 2.508 23 V HA 0.061 4.184 4.120 0.006 0.000 0.281 23 V C -0.575 175.635 176.094 0.194 0.000 1.041 23 V CA 0.195 62.580 62.300 0.142 0.000 1.016 23 V CB 0.945 32.816 31.823 0.081 0.000 0.984 23 V HN 0.080 nan 8.190 nan 0.000 0.478 24 F N 3.879 123.844 119.950 0.025 0.000 2.831 24 F HA 0.407 4.938 4.527 0.006 0.000 0.346 24 F C 0.048 175.838 175.800 -0.017 0.000 1.224 24 F CA -0.791 57.213 58.000 0.007 0.000 1.048 24 F CB 1.461 40.465 39.000 0.006 0.000 1.339 24 F HN 0.513 nan 8.300 nan 0.000 0.514 25 D N 6.605 126.899 120.400 -0.177 0.000 2.688 25 D HA 0.011 4.655 4.640 0.006 0.000 0.228 25 D C -0.275 175.972 176.300 -0.088 0.000 1.116 25 D CA 0.315 54.241 54.000 -0.123 0.000 1.023 25 D CB -0.154 40.559 40.800 -0.146 0.000 1.100 25 D HN 0.262 nan 8.370 nan 0.000 0.487 26 F N 1.826 121.730 119.950 -0.078 0.000 2.456 26 F HA 0.118 4.649 4.527 0.006 0.000 0.358 26 F C 0.444 176.142 175.800 -0.170 0.000 1.095 26 F CA -0.609 57.344 58.000 -0.080 0.000 1.216 26 F CB 0.867 39.878 39.000 0.018 0.000 1.125 26 F HN -0.118 nan 8.300 nan 0.000 0.549 27 D N 7.063 126.988 120.400 -0.792 0.000 2.427 27 D HA 0.116 4.760 4.640 0.006 0.000 0.226 27 D C 0.812 176.617 176.300 -0.825 0.000 1.076 27 D CA -0.484 53.188 54.000 -0.547 0.000 0.849 27 D CB 0.951 41.558 40.800 -0.323 0.000 1.052 27 D HN 0.726 nan 8.370 nan 0.000 0.515 28 M N 1.902 121.180 119.600 -0.536 0.000 2.549 28 M HA -0.050 4.434 4.480 0.006 0.000 0.260 28 M C 0.093 176.168 176.300 -0.375 0.000 1.076 28 M CA 1.155 56.148 55.300 -0.512 0.000 1.090 28 M CB -0.115 32.380 32.600 -0.173 0.000 1.418 28 M HN 0.186 nan 8.290 nan 0.000 0.486 29 Y N 0.091 120.332 120.300 -0.098 0.000 2.449 29 Y HA 0.297 4.852 4.550 0.008 0.000 0.254 29 Y C 0.424 176.292 175.900 -0.054 0.000 1.140 29 Y CA -0.200 57.889 58.100 -0.019 0.000 1.272 29 Y CB 0.454 38.908 38.460 -0.011 0.000 1.114 29 Y HN 0.414 nan 8.280 nan 0.000 0.525 30 N N 0.270 118.942 118.700 -0.048 0.000 2.679 30 N HA 0.156 4.900 4.740 0.006 0.000 0.240 30 N C -3.306 172.069 175.510 -0.225 0.000 1.537 30 N CA -1.717 51.287 53.050 -0.075 0.000 0.793 30 N CB 0.806 39.274 38.487 -0.031 0.000 1.391 30 N HN -0.214 nan 8.380 nan 0.000 0.524 31 P HA 0.130 nan 4.420 nan 0.000 0.271 31 P C 0.621 177.794 177.300 -0.213 0.000 1.216 31 P CA -0.022 62.777 63.100 -0.502 0.000 0.776 31 P CB 1.185 32.553 31.700 -0.552 0.000 0.881 32 S N 1.686 117.275 115.700 -0.185 0.000 2.387 32 S HA -0.190 4.284 4.470 0.006 0.000 0.230 32 S C 1.446 176.033 174.600 -0.021 0.000 1.035 32 S CA 1.673 59.823 58.200 -0.083 0.000 1.014 32 S CB -0.722 62.435 63.200 -0.071 0.000 0.836 32 S HN 0.603 nan 8.310 nan 0.000 0.466 33 N N 0.879 119.590 118.700 0.018 0.000 2.322 33 N HA 0.148 4.892 4.740 0.006 0.000 0.216 33 N C 0.988 176.541 175.510 0.070 0.000 1.144 33 N CA -0.115 52.968 53.050 0.055 0.000 0.830 33 N CB -0.275 38.266 38.487 0.090 0.000 1.034 33 N HN 0.149 nan 8.380 nan 0.000 0.484 34 L N 0.419 121.675 121.223 0.056 0.000 2.081 34 L HA -0.167 4.177 4.340 0.006 0.000 0.212 34 L C 2.142 179.054 176.870 0.071 0.000 1.080 34 L CA 1.863 56.759 54.840 0.093 0.000 0.754 34 L CB -1.040 41.067 42.059 0.081 0.000 0.893 34 L HN 0.350 nan 8.230 nan 0.000 0.433 35 S N -1.093 114.628 115.700 0.036 0.000 2.469 35 S HA -0.089 4.385 4.470 0.006 0.000 0.238 35 S C 1.940 176.537 174.600 -0.005 0.000 0.998 35 S CA 0.701 58.905 58.200 0.007 0.000 0.957 35 S CB -0.812 62.392 63.200 0.007 0.000 0.764 35 S HN 0.474 nan 8.310 nan 0.000 0.514 36 A N 1.148 123.984 122.820 0.027 0.000 2.206 36 A HA 0.553 4.877 4.320 0.006 0.000 0.211 36 A C 1.231 178.843 177.584 0.046 0.000 1.158 36 A CA 0.434 52.494 52.037 0.038 0.000 0.761 36 A CB -0.884 18.152 19.000 0.061 0.000 0.801 36 A HN 1.625 nan 8.150 nan 0.000 0.473 37 G N -2.431 106.391 108.800 0.037 0.000 2.697 37 G HA2 0.096 4.059 3.960 0.006 0.000 0.684 37 G HA3 0.096 4.059 3.960 0.006 0.000 0.684 37 G C 0.367 175.471 174.900 0.340 0.000 1.274 37 G CA -0.156 45.027 45.100 0.138 0.000 0.806 37 G HN 0.873 nan 8.290 nan 0.000 0.644 38 V N 1.452 121.743 119.914 0.628 0.000 2.358 38 V HA -0.124 3.999 4.120 0.006 0.000 0.246 38 V C 2.661 178.982 176.094 0.378 0.000 1.047 38 V CA 3.289 65.873 62.300 0.472 0.000 1.035 38 V CB -0.306 31.788 31.823 0.452 0.000 0.658 38 V HN 0.806 nan 8.190 nan 0.000 0.452 39 Q N 0.110 120.012 119.800 0.170 0.000 2.084 39 Q HA -0.230 4.114 4.340 0.006 0.000 0.202 39 Q C 2.087 178.174 176.000 0.145 0.000 0.978 39 Q CA 2.315 58.151 55.803 0.055 0.000 0.844 39 Q CB -0.329 28.342 28.738 -0.112 0.000 0.898 39 Q HN 0.704 nan 8.270 nan 0.000 0.426 40 E N 0.218 120.508 120.200 0.151 0.000 2.118 40 E HA -0.175 4.178 4.350 0.006 0.000 0.195 40 E C 1.824 178.534 176.600 0.183 0.000 0.992 40 E CA 1.297 57.778 56.400 0.135 0.000 0.804 40 E CB -0.344 29.427 29.700 0.118 0.000 0.741 40 E HN 0.421 nan 8.360 nan 0.000 0.458 41 A N -0.163 122.809 122.820 0.254 0.000 1.902 41 A HA -0.159 4.165 4.320 0.006 0.000 0.217 41 A C 1.744 179.530 177.584 0.337 0.000 1.181 41 A CA 1.242 53.437 52.037 0.264 0.000 0.623 41 A CB -0.901 18.250 19.000 0.253 0.000 0.818 41 A HN 0.365 nan 8.150 nan 0.000 0.443 42 W N -0.398 121.017 121.300 0.192 0.000 2.436 42 W HA 0.156 4.819 4.660 0.005 0.000 0.284 42 W C 2.577 179.045 176.519 -0.085 0.000 1.225 42 W CA 0.958 58.351 57.345 0.080 0.000 1.271 42 W CB -0.224 29.251 29.460 0.024 0.000 1.114 42 W HN 0.349 nan 8.180 nan 0.000 0.559 43 A N 0.475 123.402 122.820 0.177 0.000 2.172 43 A HA -0.103 4.220 4.320 0.006 0.000 0.216 43 A C 1.990 179.583 177.584 0.014 0.000 1.154 43 A CA 1.647 53.715 52.037 0.052 0.000 0.701 43 A CB -1.229 17.794 19.000 0.037 0.000 0.789 43 A HN 0.269 nan 8.150 nan 0.000 0.465 44 V N -2.193 117.755 119.914 0.056 0.000 2.688 44 V HA -0.200 3.924 4.120 0.006 0.000 0.256 44 V C 1.931 177.979 176.094 -0.077 0.000 1.084 44 V CA 1.983 64.323 62.300 0.067 0.000 1.103 44 V CB -0.937 31.010 31.823 0.206 0.000 0.688 44 V HN 0.463 nan 8.190 nan 0.000 0.480 45 L N -0.314 120.760 121.223 -0.248 0.000 2.551 45 L HA 0.015 4.358 4.340 0.006 0.000 0.228 45 L C 2.375 179.049 176.870 -0.327 0.000 1.153 45 L CA 1.143 55.684 54.840 -0.497 0.000 0.851 45 L CB -0.390 41.335 42.059 -0.557 0.000 0.959 45 L HN 0.434 nan 8.230 nan 0.000 0.451 46 Q N -0.787 118.904 119.800 -0.182 0.000 2.179 46 Q HA 0.151 4.495 4.340 0.006 0.000 0.213 46 Q C -0.087 175.864 176.000 -0.081 0.000 0.833 46 Q CA -0.193 55.536 55.803 -0.124 0.000 0.990 46 Q CB 0.747 29.431 28.738 -0.090 0.000 1.132 46 Q HN 0.445 nan 8.270 nan 0.000 0.493 47 E N 0.541 120.698 120.200 -0.070 0.000 2.409 47 E HA -0.011 4.343 4.350 0.006 0.000 0.257 47 E C 0.918 177.503 176.600 -0.024 0.000 1.150 47 E CA 0.321 56.707 56.400 -0.023 0.000 0.942 47 E CB 0.750 30.463 29.700 0.022 0.000 0.979 47 E HN 0.176 nan 8.360 nan 0.000 0.447 48 S N 1.407 117.105 115.700 -0.004 0.000 2.387 48 S HA -0.242 4.232 4.470 0.006 0.000 0.230 48 S C 1.168 175.767 174.600 -0.002 0.000 1.035 48 S CA 1.742 59.939 58.200 -0.005 0.000 1.014 48 S CB -0.288 62.914 63.200 0.003 0.000 0.836 48 S HN 0.482 nan 8.310 nan 0.000 0.466 49 N N 0.498 119.207 118.700 0.015 0.000 2.280 49 N HA 0.235 4.979 4.740 0.006 0.000 0.192 49 N C -0.858 174.668 175.510 0.026 0.000 1.109 49 N CA -0.088 52.979 53.050 0.027 0.000 0.855 49 N CB 0.532 39.048 38.487 0.047 0.000 0.974 49 N HN 0.183 nan 8.380 nan 0.000 0.482 50 V N 2.783 122.687 119.914 -0.017 0.000 2.488 50 V HA 0.202 4.326 4.120 0.006 0.000 0.277 50 V C -1.794 174.254 176.094 -0.078 0.000 1.046 50 V CA -1.537 60.715 62.300 -0.081 0.000 0.986 50 V CB 0.581 32.251 31.823 -0.256 0.000 0.989 50 V HN 0.040 nan 8.190 nan 0.000 0.475 51 P HA 0.156 nan 4.420 nan 0.000 0.271 51 P C 0.354 177.611 177.300 -0.071 0.000 1.233 51 P CA -0.323 62.762 63.100 -0.024 0.000 0.789 51 P CB 0.617 32.335 31.700 0.031 0.000 0.951 52 D N -0.521 119.836 120.400 -0.071 0.000 2.263 52 D HA -0.032 4.612 4.640 0.006 0.000 0.208 52 D C 0.335 176.577 176.300 -0.097 0.000 0.971 52 D CA 1.387 55.318 54.000 -0.114 0.000 0.867 52 D CB -0.094 40.609 40.800 -0.161 0.000 0.929 52 D HN 0.063 nan 8.370 nan 0.000 0.492 53 L N 0.532 121.734 121.223 -0.034 0.000 2.482 53 L HA 0.329 4.673 4.340 0.006 0.000 0.269 53 L C -0.862 176.115 176.870 0.178 0.000 0.967 53 L CA -1.000 53.873 54.840 0.056 0.000 0.851 53 L CB 1.870 43.937 42.059 0.013 0.000 1.242 53 L HN -0.162 nan 8.230 nan 0.000 0.404 54 V N 1.557 121.615 119.914 0.241 0.000 3.046 54 V HA 0.689 4.812 4.120 0.006 0.000 0.316 54 V C -1.287 175.058 176.094 0.418 0.000 1.104 54 V CA -0.757 61.709 62.300 0.277 0.000 1.006 54 V CB 2.137 34.015 31.823 0.093 0.000 1.058 54 V HN 0.921 nan 8.190 nan 0.000 0.440 55 W N 2.136 123.448 121.300 0.021 0.000 2.475 55 W HA 0.631 5.295 4.660 0.007 0.000 0.317 55 W C -0.785 175.610 176.519 -0.207 0.000 1.046 55 W CA -0.233 56.935 57.345 -0.294 0.000 1.215 55 W CB 1.945 31.008 29.460 -0.662 0.000 1.335 55 W HN 0.872 nan 8.180 nan 0.000 0.471 56 T N 5.079 119.194 114.554 -0.732 0.000 2.867 56 T HA 0.362 4.716 4.350 0.006 0.000 0.282 56 T C 1.006 175.233 174.700 -0.789 0.000 1.000 56 T CA -0.380 61.381 62.100 -0.566 0.000 1.042 56 T CB 1.090 69.664 68.868 -0.490 0.000 0.973 56 T HN 0.628 nan 8.240 nan 0.000 0.465 57 R N 1.918 122.250 120.500 -0.279 0.000 2.310 57 R HA 0.200 4.543 4.340 0.006 0.000 0.202 57 R C 0.560 176.778 176.300 -0.138 0.000 0.933 57 R CA -0.217 55.816 56.100 -0.112 0.000 1.054 57 R CB -0.255 30.071 30.300 0.043 0.000 0.985 57 R HN 0.540 nan 8.270 nan 0.000 0.489 58 C N 1.864 121.047 119.300 -0.194 0.000 2.656 58 C HA 0.103 4.566 4.460 0.006 0.000 0.391 58 C C 0.899 175.857 174.990 -0.054 0.000 1.300 58 C CA -0.661 58.289 59.018 -0.113 0.000 2.302 58 C CB 0.269 27.940 27.740 -0.115 0.000 2.655 58 C HN 0.640 nan 8.230 nan 0.000 0.656 59 N N 0.810 119.524 118.700 0.024 0.000 2.721 59 N HA -0.205 4.538 4.740 0.006 0.000 0.249 59 N C 0.860 176.421 175.510 0.084 0.000 1.072 59 N CA 1.575 54.681 53.050 0.093 0.000 0.710 59 N CB -1.299 37.312 38.487 0.207 0.000 0.993 59 N HN 1.410 nan 8.380 nan 0.000 0.547 60 G N -1.607 107.215 108.800 0.037 0.000 2.241 60 G HA2 0.045 4.009 3.960 0.006 0.000 0.244 60 G HA3 0.045 4.009 3.960 0.006 0.000 0.244 60 G C 0.470 175.388 174.900 0.031 0.000 0.998 60 G CA 0.699 45.826 45.100 0.045 0.000 0.621 60 G HN 1.652 nan 8.290 nan 0.000 0.519 61 G N -0.742 107.999 108.800 -0.099 0.000 3.338 61 G HA2 0.590 4.554 3.960 0.006 0.000 0.686 61 G HA3 0.590 4.554 3.960 0.006 0.000 0.686 61 G C -0.571 173.848 174.900 -0.800 0.000 1.053 61 G CA 0.586 45.435 45.100 -0.417 0.000 0.852 61 G HN 2.820 nan 8.290 nan 0.000 0.545 62 H N -1.599 116.466 119.070 -1.676 0.000 2.987 62 H HA 0.655 5.215 4.556 0.006 0.000 0.316 62 H C -0.609 174.035 175.328 -1.141 0.000 1.380 62 H CA -1.621 53.679 56.048 -1.248 0.000 1.160 62 H CB 0.152 29.654 29.762 -0.433 0.000 1.865 62 H HN 0.659 nan 8.280 nan 0.000 0.521 63 W N 0.950 122.177 121.300 -0.122 0.000 2.161 63 W HA 0.586 5.249 4.660 0.006 0.000 0.344 63 W C -0.246 176.347 176.519 0.124 0.000 1.262 63 W CA -0.498 56.908 57.345 0.101 0.000 1.270 63 W CB 0.735 30.352 29.460 0.262 0.000 1.126 63 W HN 0.438 nan 8.180 nan 0.000 0.598 64 I N 2.400 123.177 120.570 0.345 0.000 2.512 64 I HA 0.382 4.556 4.170 0.006 0.000 0.287 64 I C -0.258 175.930 176.117 0.118 0.000 1.069 64 I CA -1.193 60.220 61.300 0.189 0.000 1.056 64 I CB 1.457 39.491 38.000 0.057 0.000 1.229 64 I HN 0.438 nan 8.210 nan 0.000 0.429 65 A N 3.233 126.086 122.820 0.056 0.000 2.362 65 A HA 0.515 4.839 4.320 0.006 0.000 0.276 65 A C 0.904 178.452 177.584 -0.060 0.000 1.153 65 A CA -0.091 51.936 52.037 -0.016 0.000 0.813 65 A CB 0.223 19.189 19.000 -0.058 0.000 1.081 65 A HN 0.865 nan 8.150 nan 0.000 0.507 66 T N -0.347 114.148 114.554 -0.099 0.000 3.023 66 T HA 0.266 4.619 4.350 0.006 0.000 0.253 66 T C 0.578 175.207 174.700 -0.119 0.000 1.038 66 T CA -0.106 61.915 62.100 -0.133 0.000 0.962 66 T CB 0.095 68.847 68.868 -0.193 0.000 1.018 66 T HN 0.515 nan 8.240 nan 0.000 0.521 67 R N 0.264 120.692 120.500 -0.119 0.000 2.686 67 R HA 0.590 4.933 4.340 0.006 0.000 0.286 67 R C 1.445 177.680 176.300 -0.108 0.000 0.969 67 R CA -0.331 55.700 56.100 -0.114 0.000 0.898 67 R CB 1.263 31.487 30.300 -0.127 0.000 1.183 67 R HN 0.212 nan 8.270 nan 0.000 0.456 68 G N 1.083 109.828 108.800 -0.093 0.000 2.469 68 G HA2 -0.332 3.632 3.960 0.006 0.000 0.220 68 G HA3 -0.332 3.632 3.960 0.006 0.000 0.220 68 G C 1.056 175.895 174.900 -0.102 0.000 1.136 68 G CA 0.785 45.830 45.100 -0.092 0.000 0.759 68 G HN 0.633 nan 8.290 nan 0.000 0.562 69 Q N -0.646 119.095 119.800 -0.098 0.000 2.061 69 Q HA -0.104 4.239 4.340 0.006 0.000 0.204 69 Q C 2.500 178.443 176.000 -0.095 0.000 0.984 69 Q CA 1.245 56.998 55.803 -0.084 0.000 0.846 69 Q CB -0.152 28.539 28.738 -0.079 0.000 0.902 69 Q HN 0.430 nan 8.270 nan 0.000 0.421 70 L N 0.145 121.262 121.223 -0.177 0.000 2.109 70 L HA -0.105 4.238 4.340 0.006 0.000 0.207 70 L C 2.174 179.012 176.870 -0.054 0.000 1.086 70 L CA 1.086 55.826 54.840 -0.167 0.000 0.760 70 L CB -0.355 41.523 42.059 -0.301 0.000 0.910 70 L HN 0.265 nan 8.230 nan 0.000 0.437 71 I N -0.758 119.751 120.570 -0.100 0.000 2.163 71 I HA -0.352 3.822 4.170 0.006 0.000 0.243 71 I C 2.645 178.736 176.117 -0.042 0.000 1.085 71 I CA 1.372 62.610 61.300 -0.103 0.000 1.347 71 I CB -0.282 37.697 38.000 -0.035 0.000 1.044 71 I HN 0.203 nan 8.210 nan 0.000 0.408 72 R N 0.523 120.973 120.500 -0.083 0.000 2.073 72 R HA -0.167 4.177 4.340 0.006 0.000 0.234 72 R C 2.240 178.604 176.300 0.107 0.000 1.134 72 R CA 1.490 57.481 56.100 -0.182 0.000 0.952 72 R CB -0.360 29.698 30.300 -0.402 0.000 0.850 72 R HN 0.423 nan 8.270 nan 0.000 0.433 73 E N 0.411 120.679 120.200 0.112 0.000 2.085 73 E HA -0.217 4.137 4.350 0.006 0.000 0.194 73 E C 2.042 178.737 176.600 0.160 0.000 0.994 73 E CA 1.354 57.891 56.400 0.229 0.000 0.801 73 E CB -0.118 29.802 29.700 0.365 0.000 0.743 73 E HN 0.393 nan 8.360 nan 0.000 0.453 74 A N 0.363 123.113 122.820 -0.117 0.000 1.929 74 A HA -0.156 4.168 4.320 0.006 0.000 0.216 74 A C 1.779 179.194 177.584 -0.282 0.000 1.176 74 A CA 1.030 52.667 52.037 -0.667 0.000 0.628 74 A CB -0.651 17.515 19.000 -1.390 0.000 0.816 74 A HN 0.244 nan 8.150 nan 0.000 0.444 75 Y N 0.549 120.851 120.300 0.004 0.000 2.333 75 Y HA -0.130 4.424 4.550 0.006 0.000 0.290 75 Y C 2.331 178.379 175.900 0.247 0.000 1.144 75 Y CA 1.473 59.669 58.100 0.159 0.000 1.228 75 Y CB -0.308 38.286 38.460 0.224 0.000 0.985 75 Y HN 0.480 nan 8.280 nan 0.000 0.542 76 E N -0.866 119.567 120.200 0.388 0.000 2.158 76 E HA -0.127 4.227 4.350 0.006 0.000 0.191 76 E C 0.447 177.191 176.600 0.240 0.000 0.982 76 E CA 0.778 57.360 56.400 0.304 0.000 0.823 76 E CB 0.061 29.922 29.700 0.268 0.000 0.766 76 E HN 0.128 nan 8.360 nan 0.000 0.468 77 D N 0.242 120.779 120.400 0.227 0.000 2.563 77 D HA -0.021 4.623 4.640 0.006 0.000 0.222 77 D C 0.344 176.726 176.300 0.138 0.000 1.145 77 D CA -0.353 53.727 54.000 0.133 0.000 1.001 77 D CB -0.148 40.827 40.800 0.292 0.000 1.049 77 D HN 0.203 nan 8.370 nan 0.000 0.515 78 Y N 0.726 121.117 120.300 0.152 0.000 2.509 78 Y HA 0.090 4.644 4.550 0.006 0.000 0.293 78 Y C 1.865 177.771 175.900 0.010 0.000 1.133 78 Y CA 0.306 58.481 58.100 0.125 0.000 1.283 78 Y CB -0.344 38.197 38.460 0.135 0.000 1.001 78 Y HN 0.049 nan 8.280 nan 0.000 0.555 79 R N -0.181 120.113 120.500 -0.343 0.000 2.092 79 R HA -0.094 4.249 4.340 0.006 0.000 0.231 79 R C 1.352 177.363 176.300 -0.481 0.000 1.119 79 R CA 1.933 57.810 56.100 -0.371 0.000 0.970 79 R CB -0.406 29.579 30.300 -0.525 0.000 0.864 79 R HN 0.571 nan 8.270 nan 0.000 0.440 80 H N -1.980 116.847 119.070 -0.405 0.000 2.516 80 H HA 0.117 4.677 4.556 0.006 0.000 0.284 80 H C -0.238 174.665 175.328 -0.709 0.000 0.999 80 H CA 0.299 55.918 56.048 -0.716 0.000 1.303 80 H CB 0.463 29.431 29.762 -1.323 0.000 1.452 80 H HN -0.046 nan 8.280 nan 0.000 0.530 81 F N 1.093 121.023 119.950 -0.033 0.000 2.307 81 F HA 0.305 4.835 4.527 0.006 0.000 0.369 81 F C 0.212 176.033 175.800 0.036 0.000 1.076 81 F CA -0.715 57.267 58.000 -0.029 0.000 1.149 81 F CB 1.240 40.176 39.000 -0.107 0.000 1.410 81 F HN -0.103 nan 8.300 nan 0.000 0.481 82 S N 0.924 116.715 115.700 0.151 0.000 2.586 82 S HA 0.259 4.733 4.470 0.006 0.000 0.274 82 S C 1.102 175.769 174.600 0.111 0.000 1.281 82 S CA -0.306 57.976 58.200 0.136 0.000 1.035 82 S CB 0.907 64.156 63.200 0.081 0.000 0.962 82 S HN 0.621 nan 8.310 nan 0.000 0.512 83 S N 2.551 118.309 115.700 0.096 0.000 2.593 83 S HA 0.074 4.548 4.470 0.006 0.000 0.217 83 S C 1.289 175.882 174.600 -0.011 0.000 0.966 83 S CA 0.366 58.566 58.200 -0.001 0.000 0.914 83 S CB -0.271 62.852 63.200 -0.128 0.000 0.776 83 S HN 0.867 nan 8.310 nan 0.000 0.523 84 E N 0.355 120.573 120.200 0.030 0.000 2.130 84 E HA -0.147 4.207 4.350 0.006 0.000 0.196 84 E C -0.425 176.171 176.600 -0.007 0.000 0.998 84 E CA 1.074 57.490 56.400 0.027 0.000 0.806 84 E CB 0.034 29.756 29.700 0.036 0.000 0.738 84 E HN 0.616 nan 8.360 nan 0.000 0.459 85 C N 1.363 120.647 119.300 -0.027 0.000 3.002 85 C HA 0.317 4.781 4.460 0.006 0.000 0.248 85 C C -1.933 173.006 174.990 -0.084 0.000 1.153 85 C CA -1.087 57.894 59.018 -0.062 0.000 1.502 85 C CB 1.146 28.878 27.740 -0.013 0.000 1.805 85 C HN 0.358 nan 8.230 nan 0.000 0.450 86 P HA 0.174 nan 4.420 nan 0.000 0.267 86 P C -0.151 177.210 177.300 0.101 0.000 1.289 86 P CA 0.438 63.462 63.100 -0.126 0.000 0.866 86 P CB 0.471 31.983 31.700 -0.313 0.000 1.309 87 F N 0.429 120.184 119.950 -0.324 0.000 2.492 87 F HA 0.405 4.935 4.527 0.005 0.000 0.327 87 F C 0.803 176.504 175.800 -0.166 0.000 1.079 87 F CA -2.306 55.551 58.000 -0.238 0.000 0.967 87 F CB 1.030 39.853 39.000 -0.295 0.000 1.169 87 F HN -0.300 nan 8.300 nan 0.000 0.472 88 I N 4.685 125.267 120.570 0.019 0.000 2.392 88 I HA 0.323 4.497 4.170 0.006 0.000 0.295 88 I C -2.059 174.156 176.117 0.163 0.000 0.985 88 I CA -2.683 58.607 61.300 -0.017 0.000 1.221 88 I CB 1.243 39.097 38.000 -0.243 0.000 1.366 88 I HN 0.281 nan 8.210 nan 0.000 0.467 89 P HA 0.273 nan 4.420 nan 0.000 0.277 89 P C 0.684 178.004 177.300 0.034 0.000 1.271 89 P CA -0.552 62.589 63.100 0.068 0.000 0.795 89 P CB 1.211 32.946 31.700 0.058 0.000 1.101 90 R N 0.213 120.731 120.500 0.030 0.000 2.117 90 R HA -0.207 4.137 4.340 0.006 0.000 0.243 90 R C 1.836 178.139 176.300 0.005 0.000 1.143 90 R CA 1.941 58.054 56.100 0.022 0.000 0.968 90 R CB -0.323 30.002 30.300 0.042 0.000 0.863 90 R HN 0.412 nan 8.270 nan 0.000 0.444 91 E N -0.032 120.177 120.200 0.015 0.000 2.110 91 E HA -0.156 4.198 4.350 0.006 0.000 0.193 91 E C 1.762 178.354 176.600 -0.014 0.000 0.988 91 E CA 1.500 57.909 56.400 0.014 0.000 0.804 91 E CB -0.173 29.547 29.700 0.033 0.000 0.745 91 E HN 0.473 nan 8.360 nan 0.000 0.458 92 A N 0.474 123.267 122.820 -0.045 0.000 1.872 92 A HA 0.003 4.326 4.320 0.006 0.000 0.214 92 A C 2.465 179.780 177.584 -0.450 0.000 1.187 92 A CA 1.536 53.426 52.037 -0.246 0.000 0.614 92 A CB -1.177 17.757 19.000 -0.109 0.000 0.826 92 A HN 0.350 nan 8.150 nan 0.000 0.442 93 G N -0.379 108.298 108.800 -0.204 0.000 2.442 93 G HA2 -0.225 3.738 3.960 0.006 0.000 0.219 93 G HA3 -0.225 3.738 3.960 0.006 0.000 0.219 93 G C 1.432 176.245 174.900 -0.145 0.000 1.141 93 G CA 1.082 46.069 45.100 -0.189 0.000 0.763 93 G HN 0.658 nan 8.290 nan 0.000 0.554 94 E N 0.372 120.520 120.200 -0.087 0.000 2.072 94 E HA 0.043 4.397 4.350 0.006 0.000 0.190 94 E C 2.920 179.497 176.600 -0.039 0.000 0.982 94 E CA 0.662 57.038 56.400 -0.040 0.000 0.803 94 E CB -0.148 29.547 29.700 -0.009 0.000 0.755 94 E HN 0.404 nan 8.360 nan 0.000 0.453 95 A N 0.953 123.743 122.820 -0.050 0.000 1.969 95 A HA -0.156 4.168 4.320 0.006 0.000 0.218 95 A C 0.861 178.430 177.584 -0.026 0.000 1.169 95 A CA 0.474 52.519 52.037 0.014 0.000 0.635 95 A CB -0.562 18.540 19.000 0.170 0.000 0.810 95 A HN 0.329 nan 8.150 nan 0.000 0.445 96 Y N 2.181 122.260 120.300 -0.368 0.000 2.650 96 Y HA 0.187 4.742 4.550 0.008 0.000 0.331 96 Y C 0.379 176.094 175.900 -0.307 0.000 1.165 96 Y CA -0.014 57.797 58.100 -0.483 0.000 1.473 96 Y CB 0.483 38.447 38.460 -0.827 0.000 1.224 96 Y HN 0.462 nan 8.280 nan 0.000 0.533 97 D N 4.040 124.139 120.400 -0.501 0.000 2.594 97 D HA 0.018 4.662 4.640 0.006 0.000 0.256 97 D C -0.651 175.545 176.300 -0.173 0.000 1.393 97 D CA -0.344 53.540 54.000 -0.193 0.000 0.797 97 D CB -0.973 39.780 40.800 -0.079 0.000 1.110 97 D HN 0.171 nan 8.370 nan 0.000 0.495 98 F N 1.278 120.999 119.950 -0.383 0.000 2.553 98 F HA 0.286 4.815 4.527 0.004 0.000 0.356 98 F C 1.203 176.964 175.800 -0.065 0.000 1.142 98 F CA -0.392 57.467 58.000 -0.236 0.000 1.322 98 F CB 0.444 39.205 39.000 -0.399 0.000 1.126 98 F HN -0.106 nan 8.300 nan 0.000 0.599 99 I N 4.606 125.267 120.570 0.153 0.000 2.433 99 I HA 0.228 4.402 4.170 0.006 0.000 0.292 99 I C -1.760 174.407 176.117 0.083 0.000 1.001 99 I CA -1.798 59.513 61.300 0.018 0.000 1.119 99 I CB 2.414 40.278 38.000 -0.227 0.000 1.289 99 I HN 0.354 nan 8.210 nan 0.000 0.438 100 P HA 0.068 nan 4.420 nan 0.000 0.255 100 P C 1.102 178.565 177.300 0.271 0.000 1.248 100 P CA 0.403 63.596 63.100 0.156 0.000 0.807 100 P CB 0.143 31.948 31.700 0.175 0.000 1.150 101 T N -0.223 114.514 114.554 0.306 0.000 2.833 101 T HA -0.126 4.228 4.350 0.006 0.000 0.269 101 T C 1.756 176.577 174.700 0.201 0.000 1.054 101 T CA 2.012 64.290 62.100 0.296 0.000 1.135 101 T CB -0.738 68.332 68.868 0.338 0.000 0.869 101 T HN 0.292 nan 8.240 nan 0.000 0.466 102 S N 0.105 115.976 115.700 0.284 0.000 2.603 102 S HA 0.247 4.720 4.470 0.006 0.000 0.220 102 S C 0.534 175.211 174.600 0.128 0.000 0.967 102 S CA -0.163 58.154 58.200 0.195 0.000 0.920 102 S CB -0.550 62.788 63.200 0.230 0.000 0.773 102 S HN 0.365 nan 8.310 nan 0.000 0.529 103 M N 2.106 121.811 119.600 0.175 0.000 2.508 103 M HA 0.468 4.952 4.480 0.006 0.000 0.327 103 M C -0.925 175.506 176.300 0.218 0.000 1.160 103 M CA -0.651 54.738 55.300 0.149 0.000 0.980 103 M CB 1.526 34.191 32.600 0.109 0.000 1.693 103 M HN 0.051 nan 8.290 nan 0.000 0.452 104 D N 2.275 122.757 120.400 0.137 0.000 2.277 104 D HA 0.439 5.082 4.640 0.006 0.000 0.250 104 D C -2.457 173.793 176.300 -0.084 0.000 1.032 104 D CA -1.227 52.821 54.000 0.081 0.000 0.947 104 D CB 0.923 41.793 40.800 0.117 0.000 1.159 104 D HN 0.163 nan 8.370 nan 0.000 0.460 105 P HA 0.057 nan 4.420 nan 0.000 0.269 105 P C -1.737 175.470 177.300 -0.156 0.000 1.215 105 P CA -0.768 62.118 63.100 -0.357 0.000 0.780 105 P CB 0.203 31.452 31.700 -0.752 0.000 0.898 106 P HA -0.037 nan 4.420 nan 0.000 0.227 106 P C 0.780 178.067 177.300 -0.022 0.000 1.161 106 P CA 1.141 64.212 63.100 -0.048 0.000 0.788 106 P CB 0.228 31.927 31.700 -0.002 0.000 0.822 107 E N 0.520 120.733 120.200 0.022 0.000 2.153 107 E HA -0.198 4.156 4.350 0.006 0.000 0.194 107 E C 2.287 178.986 176.600 0.166 0.000 0.988 107 E CA 0.922 57.377 56.400 0.092 0.000 0.811 107 E CB -0.720 29.049 29.700 0.116 0.000 0.746 107 E HN 0.357 nan 8.360 nan 0.000 0.466 108 Q N 0.922 120.778 119.800 0.094 0.000 2.135 108 Q HA -0.213 4.130 4.340 0.006 0.000 0.204 108 Q C 1.896 177.960 176.000 0.108 0.000 0.981 108 Q CA 1.276 57.147 55.803 0.115 0.000 0.856 108 Q CB 0.067 28.779 28.738 -0.042 0.000 0.902 108 Q HN 0.259 nan 8.270 nan 0.000 0.425 109 R N 0.343 120.846 120.500 0.004 0.000 2.081 109 R HA -0.180 4.164 4.340 0.006 0.000 0.235 109 R C 2.536 178.815 176.300 -0.035 0.000 1.131 109 R CA 1.729 57.807 56.100 -0.037 0.000 0.960 109 R CB -0.414 29.846 30.300 -0.067 0.000 0.856 109 R HN 0.570 nan 8.270 nan 0.000 0.436 110 Q N -0.023 119.727 119.800 -0.083 0.000 2.135 110 Q HA -0.153 4.191 4.340 0.006 0.000 0.204 110 Q C 1.626 177.487 176.000 -0.233 0.000 0.981 110 Q CA 1.552 57.232 55.803 -0.205 0.000 0.856 110 Q CB -0.410 28.124 28.738 -0.340 0.000 0.902 110 Q HN 0.253 nan 8.270 nan 0.000 0.425 111 F N 1.169 121.113 119.950 -0.010 0.000 2.206 111 F HA 0.061 4.593 4.527 0.007 0.000 0.298 111 F C 2.707 178.509 175.800 0.003 0.000 1.090 111 F CA 1.075 59.077 58.000 0.004 0.000 1.323 111 F CB -0.237 38.775 39.000 0.021 0.000 1.028 111 F HN 0.022 nan 8.300 nan 0.000 0.492 112 R N 0.705 121.303 120.500 0.162 0.000 2.096 112 R HA -0.137 4.207 4.340 0.006 0.000 0.235 112 R C 2.327 178.652 176.300 0.041 0.000 1.127 112 R CA 1.201 57.350 56.100 0.081 0.000 0.968 112 R CB -0.446 29.865 30.300 0.019 0.000 0.861 112 R HN 0.247 nan 8.270 nan 0.000 0.440 113 A N 1.287 124.113 122.820 0.010 0.000 1.883 113 A HA -0.201 4.122 4.320 0.006 0.000 0.217 113 A C 2.034 179.619 177.584 0.002 0.000 1.186 113 A CA 1.438 53.470 52.037 -0.009 0.000 0.624 113 A CB -0.655 18.322 19.000 -0.038 0.000 0.822 113 A HN 0.396 nan 8.150 nan 0.000 0.444 114 L N -0.346 120.884 121.223 0.011 0.000 2.046 114 L HA -0.031 4.312 4.340 0.006 0.000 0.208 114 L C 2.669 179.567 176.870 0.047 0.000 1.077 114 L CA 2.221 57.076 54.840 0.025 0.000 0.747 114 L CB -0.877 41.203 42.059 0.036 0.000 0.896 114 L HN 0.345 nan 8.230 nan 0.000 0.432 115 A N -0.431 122.432 122.820 0.072 0.000 1.902 115 A HA -0.266 4.058 4.320 0.006 0.000 0.217 115 A C 2.203 179.817 177.584 0.050 0.000 1.181 115 A CA 1.799 53.878 52.037 0.070 0.000 0.623 115 A CB -1.003 18.048 19.000 0.086 0.000 0.818 115 A HN 0.594 nan 8.150 nan 0.000 0.443 116 N N -0.149 118.575 118.700 0.040 0.000 2.205 116 N HA -0.177 4.567 4.740 0.006 0.000 0.186 116 N C 1.788 177.314 175.510 0.027 0.000 1.015 116 N CA 1.759 54.829 53.050 0.033 0.000 0.862 116 N CB -0.361 38.140 38.487 0.024 0.000 0.986 116 N HN 0.651 nan 8.380 nan 0.000 0.429 117 Q N -0.721 119.091 119.800 0.019 0.000 2.224 117 Q HA -0.054 4.289 4.340 0.006 0.000 0.203 117 Q C 1.897 177.903 176.000 0.011 0.000 0.970 117 Q CA 1.335 57.143 55.803 0.009 0.000 0.865 117 Q CB 0.164 28.903 28.738 0.002 0.000 0.922 117 Q HN 0.478 nan 8.270 nan 0.000 0.445 118 V N -2.836 117.090 119.914 0.021 0.000 3.174 118 V HA 0.037 4.160 4.120 0.006 0.000 0.254 118 V C 1.496 177.603 176.094 0.022 0.000 1.120 118 V CA 0.808 63.118 62.300 0.017 0.000 1.114 118 V CB 0.401 32.238 31.823 0.024 0.000 0.756 118 V HN 0.225 nan 8.190 nan 0.000 0.467 119 V N -2.120 117.817 119.914 0.038 0.000 3.330 119 V HA 0.715 4.839 4.120 0.006 0.000 0.309 119 V C 1.050 177.176 176.094 0.053 0.000 1.481 119 V CA 0.169 62.498 62.300 0.048 0.000 1.068 119 V CB -0.644 31.221 31.823 0.070 0.000 0.935 119 V HN 0.463 nan 8.190 nan 0.000 0.453 120 G N -0.358 108.471 108.800 0.048 0.000 2.621 120 G HA2 0.360 4.324 3.960 0.006 0.000 0.271 120 G HA3 0.360 4.324 3.960 0.006 0.000 0.271 120 G C 0.523 175.444 174.900 0.036 0.000 1.236 120 G CA 0.044 45.184 45.100 0.068 0.000 0.958 120 G HN 0.124 nan 8.290 nan 0.000 0.512 121 M N 0.642 120.230 119.600 -0.020 0.000 2.108 121 M HA -0.049 4.434 4.480 0.006 0.000 0.257 121 M C -0.265 176.006 176.300 -0.048 0.000 1.071 121 M CA 1.886 57.133 55.300 -0.089 0.000 1.093 121 M CB -1.008 31.444 32.600 -0.247 0.000 1.345 121 M HN 0.325 nan 8.290 nan 0.000 0.403 122 P HA -0.094 nan 4.420 nan 0.000 0.217 122 P C 1.711 179.000 177.300 -0.017 0.000 1.150 122 P CA 1.187 64.270 63.100 -0.029 0.000 0.832 122 P CB -0.135 31.549 31.700 -0.027 0.000 0.787 123 V N -0.600 119.307 119.914 -0.010 0.000 2.427 123 V HA -0.170 3.954 4.120 0.006 0.000 0.248 123 V C 2.465 178.557 176.094 -0.003 0.000 1.051 123 V CA 1.517 63.811 62.300 -0.008 0.000 1.048 123 V CB -1.156 30.664 31.823 -0.006 0.000 0.666 123 V HN -0.037 nan 8.190 nan 0.000 0.456 124 V N 0.304 120.222 119.914 0.007 0.000 2.295 124 V HA -0.277 3.846 4.120 0.006 0.000 0.246 124 V C 2.337 178.437 176.094 0.011 0.000 1.049 124 V CA 2.248 64.558 62.300 0.016 0.000 1.024 124 V CB -0.768 31.077 31.823 0.037 0.000 0.648 124 V HN 0.529 nan 8.190 nan 0.000 0.447 125 D N 0.013 120.413 120.400 0.001 0.000 2.133 125 D HA -0.222 4.422 4.640 0.006 0.000 0.195 125 D C 2.162 178.463 176.300 0.002 0.000 0.997 125 D CA 1.650 55.650 54.000 -0.000 0.000 0.840 125 D CB -0.308 40.485 40.800 -0.011 0.000 0.947 125 D HN 0.465 nan 8.370 nan 0.000 0.452 126 K N 0.490 120.888 120.400 -0.004 0.000 2.147 126 K HA -0.087 4.237 4.320 0.006 0.000 0.205 126 K C 1.965 178.563 176.600 -0.003 0.000 1.049 126 K CA 0.707 56.991 56.287 -0.006 0.000 0.936 126 K CB -0.057 32.436 32.500 -0.012 0.000 0.722 126 K HN 0.173 nan 8.250 nan 0.000 0.446 127 L N 0.504 121.726 121.223 -0.002 0.000 2.509 127 L HA 0.028 4.372 4.340 0.006 0.000 0.222 127 L C 2.290 179.170 176.870 0.016 0.000 1.123 127 L CA 0.225 55.064 54.840 -0.002 0.000 0.856 127 L CB -0.143 41.908 42.059 -0.012 0.000 0.985 127 L HN 0.308 nan 8.230 nan 0.000 0.456 128 E N 1.049 121.264 120.200 0.026 0.000 2.049 128 E HA -0.285 4.069 4.350 0.006 0.000 0.198 128 E C 1.755 178.389 176.600 0.056 0.000 1.007 128 E CA 1.976 58.403 56.400 0.046 0.000 0.809 128 E CB 0.139 29.863 29.700 0.041 0.000 0.749 128 E HN 0.400 nan 8.360 nan 0.000 0.450 129 N N 0.188 118.913 118.700 0.042 0.000 2.120 129 N HA -0.125 4.619 4.740 0.006 0.000 0.188 129 N C 1.741 177.284 175.510 0.053 0.000 1.024 129 N CA 1.239 54.316 53.050 0.045 0.000 0.852 129 N CB -0.181 38.324 38.487 0.030 0.000 1.003 129 N HN 0.170 nan 8.380 nan 0.000 0.424 130 R N 0.098 120.624 120.500 0.043 0.000 2.115 130 R HA 0.102 4.446 4.340 0.006 0.000 0.230 130 R C 2.076 178.421 176.300 0.075 0.000 1.111 130 R CA 0.654 56.780 56.100 0.044 0.000 0.976 130 R CB -0.227 30.084 30.300 0.018 0.000 0.870 130 R HN 0.260 nan 8.270 nan 0.000 0.445 131 I N 0.919 121.539 120.570 0.084 0.000 2.179 131 I HA -0.324 3.850 4.170 0.006 0.000 0.242 131 I C 2.337 178.630 176.117 0.294 0.000 1.088 131 I CA 1.534 62.928 61.300 0.156 0.000 1.357 131 I CB -0.271 37.798 38.000 0.116 0.000 1.051 131 I HN 0.226 nan 8.210 nan 0.000 0.409 132 Q N 0.294 120.211 119.800 0.195 0.000 2.050 132 Q HA -0.282 4.061 4.340 0.006 0.000 0.202 132 Q C 2.202 178.283 176.000 0.136 0.000 0.980 132 Q CA 1.855 57.756 55.803 0.163 0.000 0.840 132 Q CB -0.268 28.533 28.738 0.106 0.000 0.898 132 Q HN 0.465 nan 8.270 nan 0.000 0.424 133 E N 0.533 120.798 120.200 0.109 0.000 2.070 133 E HA -0.252 4.101 4.350 0.006 0.000 0.197 133 E C 1.958 178.621 176.600 0.106 0.000 1.004 133 E CA 1.145 57.596 56.400 0.085 0.000 0.805 133 E CB -0.036 29.702 29.700 0.063 0.000 0.744 133 E HN 0.219 nan 8.360 nan 0.000 0.451 134 L N 0.690 122.006 121.223 0.155 0.000 2.056 134 L HA -0.033 4.310 4.340 0.006 0.000 0.207 134 L C 2.268 179.261 176.870 0.204 0.000 1.078 134 L CA 2.071 57.020 54.840 0.181 0.000 0.749 134 L CB -0.747 41.436 42.059 0.207 0.000 0.901 134 L HN 0.164 nan 8.230 nan 0.000 0.433 135 A N -0.993 121.964 122.820 0.229 0.000 1.865 135 A HA -0.271 4.053 4.320 0.006 0.000 0.217 135 A C 2.408 180.051 177.584 0.098 0.000 1.191 135 A CA 2.062 54.127 52.037 0.048 0.000 0.623 135 A CB -1.544 17.404 19.000 -0.087 0.000 0.826 135 A HN 0.623 nan 8.150 nan 0.000 0.444 136 C N -1.364 117.977 119.300 0.067 0.000 2.413 136 C HA -0.070 4.394 4.460 0.006 0.000 0.276 136 C C 3.287 178.292 174.990 0.025 0.000 1.236 136 C CA 1.378 60.411 59.018 0.025 0.000 1.735 136 C CB -1.253 26.501 27.740 0.023 0.000 2.031 136 C HN 0.678 nan 8.230 nan 0.000 0.474 137 S N 0.225 115.956 115.700 0.051 0.000 2.359 137 S HA -0.107 4.367 4.470 0.006 0.000 0.224 137 S C 1.723 176.355 174.600 0.053 0.000 1.035 137 S CA 1.437 59.664 58.200 0.045 0.000 1.018 137 S CB -0.277 62.954 63.200 0.053 0.000 0.876 137 S HN 0.582 nan 8.310 nan 0.000 0.448 138 L N 0.656 121.933 121.223 0.091 0.000 2.093 138 L HA -0.019 4.325 4.340 0.006 0.000 0.208 138 L C 2.229 179.166 176.870 0.111 0.000 1.085 138 L CA 1.075 55.990 54.840 0.125 0.000 0.755 138 L CB -0.403 41.763 42.059 0.178 0.000 0.904 138 L HN 0.355 nan 8.230 nan 0.000 0.435 139 I N -0.727 119.877 120.570 0.057 0.000 2.353 139 I HA -0.207 3.966 4.170 0.006 0.000 0.248 139 I C 2.546 178.551 176.117 -0.186 0.000 1.119 139 I CA 0.715 61.919 61.300 -0.160 0.000 1.417 139 I CB -0.158 37.662 38.000 -0.301 0.000 1.078 139 I HN 0.204 nan 8.210 nan 0.000 0.421 140 E N 1.137 121.279 120.200 -0.098 0.000 2.110 140 E HA -0.165 4.188 4.350 0.006 0.000 0.193 140 E C 2.182 178.766 176.600 -0.027 0.000 0.988 140 E CA 1.545 57.901 56.400 -0.073 0.000 0.804 140 E CB -0.116 29.558 29.700 -0.043 0.000 0.745 140 E HN 0.251 nan 8.360 nan 0.000 0.458 141 S N -0.294 115.408 115.700 0.004 0.000 2.402 141 S HA -0.011 4.463 4.470 0.006 0.000 0.229 141 S C 1.814 176.450 174.600 0.060 0.000 1.021 141 S CA 0.762 58.981 58.200 0.032 0.000 0.974 141 S CB -0.133 63.093 63.200 0.043 0.000 0.800 141 S HN 0.259 nan 8.310 nan 0.000 0.484 142 L N 0.748 122.012 121.223 0.068 0.000 2.179 142 L HA 0.059 4.402 4.340 0.006 0.000 0.208 142 L C 2.654 179.683 176.870 0.266 0.000 1.096 142 L CA 0.665 55.608 54.840 0.171 0.000 0.779 142 L CB -0.368 41.804 42.059 0.188 0.000 0.922 142 L HN 0.219 nan 8.230 nan 0.000 0.443 143 R N 0.751 121.298 120.500 0.077 0.000 2.112 143 R HA -0.189 4.155 4.340 0.006 0.000 0.242 143 R C -0.567 175.912 176.300 0.298 0.000 1.137 143 R CA 2.170 58.320 56.100 0.084 0.000 0.944 143 R CB -1.198 29.035 30.300 -0.112 0.000 0.857 143 R HN 0.262 nan 8.270 nan 0.000 0.435 144 P HA -0.085 nan 4.420 nan 0.000 0.229 144 P C 0.390 177.744 177.300 0.088 0.000 1.160 144 P CA 1.187 64.358 63.100 0.119 0.000 0.777 144 P CB -0.009 31.726 31.700 0.058 0.000 0.814 145 Q N -0.710 119.146 119.800 0.093 0.000 2.311 145 Q HA 0.108 4.452 4.340 0.006 0.000 0.203 145 Q C 1.569 177.412 176.000 -0.263 0.000 0.954 145 Q CA 0.849 56.629 55.803 -0.039 0.000 0.885 145 Q CB -0.425 28.311 28.738 -0.003 0.000 0.963 145 Q HN 0.261 nan 8.270 nan 0.000 0.471 146 G N 1.779 110.269 108.800 -0.517 0.000 2.168 146 G HA2 -0.315 3.648 3.960 0.006 0.000 0.263 146 G HA3 -0.315 3.648 3.960 0.006 0.000 0.263 146 G C -0.029 173.874 174.900 -1.662 0.000 0.977 146 G CA 0.820 45.141 45.100 -1.298 0.000 0.659 146 G HN 0.468 nan 8.290 nan 0.000 0.533 147 Q N -1.615 117.318 119.800 -1.445 0.000 2.647 147 Q HA 0.613 4.957 4.340 0.006 0.000 0.283 147 Q C -0.425 175.404 176.000 -0.284 0.000 0.943 147 Q CA -0.707 54.590 55.803 -0.844 0.000 0.813 147 Q CB 1.575 30.089 28.738 -0.373 0.000 1.477 147 Q HN 1.375 nan 8.270 nan 0.000 0.393 148 C N -0.221 119.123 119.300 0.073 0.000 3.311 148 C HA 0.656 5.120 4.460 0.006 0.000 0.325 148 C C -1.392 173.728 174.990 0.217 0.000 1.352 148 C CA -0.832 58.334 59.018 0.247 0.000 1.308 148 C CB 1.614 29.657 27.740 0.504 0.000 1.619 148 C HN 0.885 nan 8.230 nan 0.000 0.469 149 N N 1.394 120.199 118.700 0.175 0.000 2.558 149 N HA 0.225 4.968 4.740 0.006 0.000 0.233 149 N C 0.157 175.777 175.510 0.184 0.000 1.038 149 N CA -0.276 52.865 53.050 0.152 0.000 0.934 149 N CB 0.796 39.337 38.487 0.090 0.000 1.175 149 N HN 0.798 nan 8.380 nan 0.000 0.512 150 F N 2.762 122.763 119.950 0.085 0.000 2.161 150 F HA -0.239 4.292 4.527 0.007 0.000 0.300 150 F C 2.456 178.293 175.800 0.061 0.000 1.089 150 F CA 1.670 59.710 58.000 0.066 0.000 1.282 150 F CB -0.058 38.905 39.000 -0.062 0.000 1.010 150 F HN 0.395 nan 8.300 nan 0.000 0.485 151 T N -2.361 112.229 114.554 0.060 0.000 2.708 151 T HA -0.204 4.150 4.350 0.006 0.000 0.266 151 T C 1.759 176.407 174.700 -0.087 0.000 1.037 151 T CA 1.711 63.789 62.100 -0.037 0.000 1.146 151 T CB -0.649 68.227 68.868 0.013 0.000 0.865 151 T HN 0.471 nan 8.240 nan 0.000 0.435 152 E N 0.863 121.045 120.200 -0.031 0.000 2.112 152 E HA -0.056 4.298 4.350 0.006 0.000 0.190 152 E C 1.662 178.245 176.600 -0.028 0.000 0.979 152 E CA 1.047 57.436 56.400 -0.020 0.000 0.814 152 E CB 0.032 29.741 29.700 0.014 0.000 0.762 152 E HN 0.545 nan 8.360 nan 0.000 0.460 153 D N -1.341 119.049 120.400 -0.017 0.000 2.354 153 D HA -0.008 4.636 4.640 0.006 0.000 0.209 153 D C 0.745 177.064 176.300 0.033 0.000 1.015 153 D CA 0.634 54.656 54.000 0.037 0.000 0.867 153 D CB 0.448 41.325 40.800 0.127 0.000 0.933 153 D HN 0.179 nan 8.370 nan 0.000 0.520 154 Y N -0.077 120.039 120.300 -0.307 0.000 3.006 154 Y HA 0.326 4.880 4.550 0.007 0.000 0.236 154 Y C 1.954 177.621 175.900 -0.389 0.000 1.088 154 Y CA 0.562 58.442 58.100 -0.367 0.000 1.307 154 Y CB -0.181 37.966 38.460 -0.522 0.000 1.445 154 Y HN -0.150 nan 8.280 nan 0.000 0.433 155 A N 0.824 123.321 122.820 -0.539 0.000 1.940 155 A HA -0.174 4.150 4.320 0.006 0.000 0.219 155 A C 1.795 179.309 177.584 -0.116 0.000 1.176 155 A CA 2.318 54.211 52.037 -0.240 0.000 0.631 155 A CB -0.555 18.333 19.000 -0.187 0.000 0.814 155 A HN 0.677 nan 8.150 nan 0.000 0.446 156 E N -0.767 119.351 120.200 -0.136 0.000 2.030 156 E HA -0.076 4.278 4.350 0.006 0.000 0.189 156 E C -0.566 175.978 176.600 -0.093 0.000 0.974 156 E CA 0.829 57.177 56.400 -0.087 0.000 0.807 156 E CB -0.574 29.088 29.700 -0.064 0.000 0.771 156 E HN 0.473 nan 8.360 nan 0.000 0.451 157 P HA -0.191 nan 4.420 nan 0.000 0.217 157 P C 1.355 178.594 177.300 -0.102 0.000 1.150 157 P CA 1.130 64.178 63.100 -0.086 0.000 0.832 157 P CB -0.078 31.581 31.700 -0.068 0.000 0.787 158 F N 2.711 122.436 119.950 -0.374 0.000 2.051 158 F HA -0.064 4.466 4.527 0.006 0.000 0.296 158 F C -0.911 174.783 175.800 -0.177 0.000 1.122 158 F CA 1.763 59.522 58.000 -0.401 0.000 1.201 158 F CB -1.954 36.515 39.000 -0.886 0.000 0.978 158 F HN -0.016 nan 8.300 nan 0.000 0.472 159 P HA -0.066 nan 4.420 nan 0.000 0.218 159 P C 2.055 179.246 177.300 -0.182 0.000 1.152 159 P CA 1.764 64.636 63.100 -0.379 0.000 0.826 159 P CB -0.089 31.519 31.700 -0.153 0.000 0.790 160 I N -0.694 119.811 120.570 -0.109 0.000 2.286 160 I HA -0.171 4.003 4.170 0.006 0.000 0.245 160 I C 2.497 178.619 176.117 0.008 0.000 1.104 160 I CA 1.250 62.537 61.300 -0.021 0.000 1.397 160 I CB -0.431 37.554 38.000 -0.025 0.000 1.072 160 I HN -0.166 nan 8.210 nan 0.000 0.417 161 R N 0.517 120.990 120.500 -0.044 0.000 2.096 161 R HA -0.130 4.214 4.340 0.006 0.000 0.235 161 R C 2.260 178.532 176.300 -0.045 0.000 1.127 161 R CA 1.169 57.250 56.100 -0.031 0.000 0.968 161 R CB -0.196 30.084 30.300 -0.034 0.000 0.861 161 R HN 0.277 nan 8.270 nan 0.000 0.440 162 I N 0.041 120.553 120.570 -0.096 0.000 2.252 162 I HA -0.252 3.922 4.170 0.006 0.000 0.245 162 I C 2.165 178.251 176.117 -0.053 0.000 1.102 162 I CA 1.238 62.477 61.300 -0.101 0.000 1.385 162 I CB -0.854 37.030 38.000 -0.193 0.000 1.064 162 I HN 0.073 nan 8.210 nan 0.000 0.414 163 F N 1.608 121.490 119.950 -0.113 0.000 2.126 163 F HA -0.257 4.273 4.527 0.004 0.000 0.299 163 F C 2.577 178.349 175.800 -0.047 0.000 1.096 163 F CA 1.657 59.612 58.000 -0.075 0.000 1.255 163 F CB -0.137 38.819 39.000 -0.072 0.000 0.997 163 F HN -0.065 nan 8.300 nan 0.000 0.479 164 M N -0.415 119.182 119.600 -0.005 0.000 2.159 164 M HA -0.140 4.344 4.480 0.006 0.000 0.263 164 M C 2.272 178.491 176.300 -0.135 0.000 1.063 164 M CA 1.193 56.461 55.300 -0.053 0.000 1.110 164 M CB -1.548 31.077 32.600 0.043 0.000 1.374 164 M HN 0.369 nan 8.290 nan 0.000 0.411 165 L N 0.757 121.910 121.223 -0.117 0.000 1.994 165 L HA -0.161 4.182 4.340 0.006 0.000 0.208 165 L C 2.285 179.058 176.870 -0.161 0.000 1.071 165 L CA 1.566 56.341 54.840 -0.108 0.000 0.745 165 L CB -1.073 40.939 42.059 -0.078 0.000 0.892 165 L HN 0.219 nan 8.230 nan 0.000 0.431 166 L N 0.227 121.309 121.223 -0.235 0.000 2.042 166 L HA -0.124 4.219 4.340 0.006 0.000 0.210 166 L C 2.313 178.986 176.870 -0.328 0.000 1.076 166 L CA 2.230 56.906 54.840 -0.274 0.000 0.749 166 L CB -1.027 40.841 42.059 -0.319 0.000 0.893 166 L HN 0.327 nan 8.230 nan 0.000 0.432 167 A N -1.180 121.344 122.820 -0.494 0.000 2.208 167 A HA 0.360 4.684 4.320 0.006 0.000 0.209 167 A C 1.618 179.098 177.584 -0.173 0.000 1.161 167 A CA 0.582 52.387 52.037 -0.387 0.000 0.782 167 A CB -0.961 17.704 19.000 -0.557 0.000 0.816 167 A HN 0.891 nan 8.150 nan 0.000 0.477 168 G N -0.628 108.087 108.800 -0.142 0.000 2.273 168 G HA2 -0.214 3.750 3.960 0.006 0.000 0.280 168 G HA3 -0.214 3.750 3.960 0.006 0.000 0.280 168 G C -0.125 174.757 174.900 -0.029 0.000 1.047 168 G CA 0.573 45.630 45.100 -0.072 0.000 0.869 168 G HN 0.482 nan 8.290 nan 0.000 0.502 169 L N -0.106 121.109 121.223 -0.012 0.000 2.334 169 L HA 0.540 4.883 4.340 0.006 0.000 0.276 169 L C -1.955 174.952 176.870 0.063 0.000 1.014 169 L CA -2.546 52.334 54.840 0.066 0.000 0.815 169 L CB 1.945 44.095 42.059 0.151 0.000 1.268 169 L HN -0.103 nan 8.230 nan 0.000 0.428 170 P HA 0.131 nan 4.420 nan 0.000 0.276 170 P C 0.009 177.350 177.300 0.068 0.000 1.230 170 P CA -0.308 62.830 63.100 0.062 0.000 0.776 170 P CB 0.720 32.459 31.700 0.065 0.000 0.888 171 E N 1.792 122.018 120.200 0.044 0.000 2.209 171 E HA -0.234 4.119 4.350 0.006 0.000 0.196 171 E C 1.388 178.014 176.600 0.042 0.000 0.993 171 E CA 1.076 57.499 56.400 0.038 0.000 0.819 171 E CB 0.025 29.739 29.700 0.023 0.000 0.745 171 E HN 0.679 nan 8.360 nan 0.000 0.477 172 E N 0.850 121.077 120.200 0.045 0.000 2.409 172 E HA -0.181 4.173 4.350 0.006 0.000 0.198 172 E C 0.706 177.342 176.600 0.060 0.000 1.024 172 E CA 0.887 57.314 56.400 0.044 0.000 0.861 172 E CB 0.054 29.777 29.700 0.037 0.000 0.788 172 E HN 0.124 nan 8.360 nan 0.000 0.521 173 D N 0.765 121.214 120.400 0.082 0.000 2.349 173 D HA 0.087 4.731 4.640 0.006 0.000 0.215 173 D C 1.716 178.044 176.300 0.046 0.000 1.016 173 D CA 0.169 54.228 54.000 0.098 0.000 0.870 173 D CB 0.047 40.952 40.800 0.176 0.000 0.917 173 D HN 0.308 nan 8.370 nan 0.000 0.524 174 I N 1.465 122.057 120.570 0.038 0.000 2.163 174 I HA -0.210 3.963 4.170 0.006 0.000 0.243 174 I C -0.593 175.535 176.117 0.019 0.000 1.085 174 I CA 1.209 62.519 61.300 0.016 0.000 1.347 174 I CB -1.243 36.767 38.000 0.017 0.000 1.044 174 I HN 0.006 nan 8.210 nan 0.000 0.408 175 P HA -0.214 nan 4.420 nan 0.000 0.215 175 P C 1.455 178.811 177.300 0.093 0.000 1.153 175 P CA 1.678 64.811 63.100 0.056 0.000 0.853 175 P CB -0.091 31.639 31.700 0.050 0.000 0.788 176 H N -0.415 118.653 119.070 -0.004 0.000 2.326 176 H HA -0.025 4.536 4.556 0.009 0.000 0.301 176 H C 1.817 177.140 175.328 -0.007 0.000 1.081 176 H CA 1.451 57.502 56.048 0.005 0.000 1.334 176 H CB -0.986 28.763 29.762 -0.022 0.000 1.385 176 H HN -0.054 nan 8.280 nan 0.000 0.504 177 L N -0.101 121.021 121.223 -0.168 0.000 2.056 177 L HA -0.129 4.215 4.340 0.006 0.000 0.207 177 L C 2.533 179.289 176.870 -0.190 0.000 1.078 177 L CA 1.519 56.191 54.840 -0.280 0.000 0.749 177 L CB -0.433 41.459 42.059 -0.279 0.000 0.901 177 L HN 0.199 nan 8.230 nan 0.000 0.433 178 K N 0.116 120.456 120.400 -0.099 0.000 2.057 178 K HA -0.257 4.067 4.320 0.006 0.000 0.207 178 K C 2.136 178.698 176.600 -0.064 0.000 1.049 178 K CA 1.609 57.853 56.287 -0.072 0.000 0.931 178 K CB -0.668 31.815 32.500 -0.028 0.000 0.714 178 K HN 0.243 nan 8.250 nan 0.000 0.440 179 Y N 0.768 120.993 120.300 -0.126 0.000 2.128 179 Y HA -0.187 4.367 4.550 0.006 0.000 0.284 179 Y C 1.618 177.429 175.900 -0.148 0.000 1.154 179 Y CA 1.960 59.991 58.100 -0.114 0.000 1.149 179 Y CB -0.217 38.189 38.460 -0.090 0.000 0.976 179 Y HN 0.029 nan 8.280 nan 0.000 0.505 180 L N -0.305 120.734 121.223 -0.308 0.000 2.017 180 L HA -0.231 4.112 4.340 0.006 0.000 0.208 180 L C 2.670 179.350 176.870 -0.317 0.000 1.073 180 L CA 2.047 56.668 54.840 -0.365 0.000 0.745 180 L CB -1.266 40.596 42.059 -0.328 0.000 0.894 180 L HN 0.417 nan 8.230 nan 0.000 0.432 181 T N -3.915 110.497 114.554 -0.236 0.000 2.788 181 T HA -0.173 4.181 4.350 0.006 0.000 0.268 181 T C 1.443 176.071 174.700 -0.119 0.000 1.044 181 T CA 1.367 63.374 62.100 -0.155 0.000 1.139 181 T CB -0.372 68.413 68.868 -0.138 0.000 0.867 181 T HN 0.196 nan 8.240 nan 0.000 0.454 182 D N 1.154 121.451 120.400 -0.170 0.000 2.219 182 D HA -0.044 4.600 4.640 0.006 0.000 0.205 182 D C 2.346 178.554 176.300 -0.152 0.000 0.970 182 D CA 0.716 54.636 54.000 -0.133 0.000 0.851 182 D CB -0.256 40.464 40.800 -0.135 0.000 0.943 182 D HN 0.357 nan 8.370 nan 0.000 0.488 183 Q N -0.471 119.158 119.800 -0.285 0.000 2.297 183 Q HA 0.085 4.429 4.340 0.006 0.000 0.204 183 Q C 1.982 177.943 176.000 -0.064 0.000 0.962 183 Q CA 0.457 56.117 55.803 -0.237 0.000 0.879 183 Q CB -0.133 28.382 28.738 -0.372 0.000 0.947 183 Q HN 0.430 nan 8.270 nan 0.000 0.462 184 M N -0.414 119.179 119.600 -0.011 0.000 2.476 184 M HA -0.038 4.445 4.480 0.006 0.000 0.262 184 M C 1.581 178.147 176.300 0.443 0.000 1.111 184 M CA 1.446 56.888 55.300 0.236 0.000 1.127 184 M CB 0.209 32.893 32.600 0.140 0.000 1.376 184 M HN 0.237 nan 8.290 nan 0.000 0.465 185 T N -2.656 112.041 114.554 0.238 0.000 3.056 185 T HA 0.214 4.567 4.350 0.006 0.000 0.243 185 T C 0.987 175.818 174.700 0.219 0.000 0.995 185 T CA -0.245 61.978 62.100 0.204 0.000 1.091 185 T CB 0.230 69.177 68.868 0.132 0.000 0.990 185 T HN 0.218 nan 8.240 nan 0.000 0.464 186 R N 2.385 122.976 120.500 0.151 0.000 2.644 186 R HA 0.346 4.689 4.340 0.006 0.000 0.271 186 R C -3.009 173.324 176.300 0.055 0.000 1.687 186 R CA -1.649 54.549 56.100 0.164 0.000 1.655 186 R CB 1.300 31.676 30.300 0.126 0.000 1.285 186 R HN 0.353 nan 8.270 nan 0.000 0.643 187 P HA -0.029 nan 4.420 nan 0.000 0.267 187 P C -0.207 177.063 177.300 -0.051 0.000 1.205 187 P CA 0.149 63.208 63.100 -0.069 0.000 0.765 187 P CB 0.891 32.524 31.700 -0.113 0.000 0.828 188 D N 1.826 122.206 120.400 -0.033 0.000 2.347 188 D HA 0.038 4.681 4.640 0.006 0.000 0.213 188 D C 1.402 177.704 176.300 0.004 0.000 0.985 188 D CA 0.844 54.847 54.000 0.006 0.000 0.879 188 D CB -0.382 40.446 40.800 0.047 0.000 0.919 188 D HN 0.601 nan 8.370 nan 0.000 0.526 189 G N -0.181 108.612 108.800 -0.012 0.000 2.218 189 G HA2 -0.327 3.636 3.960 0.006 0.000 0.216 189 G HA3 -0.327 3.636 3.960 0.006 0.000 0.216 189 G C 1.276 176.186 174.900 0.017 0.000 0.994 189 G CA 0.633 45.727 45.100 -0.009 0.000 0.637 189 G HN 0.582 nan 8.290 nan 0.000 0.505 190 S N -0.589 115.141 115.700 0.051 0.000 2.423 190 S HA 0.404 4.878 4.470 0.006 0.000 0.231 190 S C 0.999 175.644 174.600 0.075 0.000 1.014 190 S CA 1.286 59.537 58.200 0.085 0.000 0.965 190 S CB 0.116 63.417 63.200 0.168 0.000 0.785 190 S HN 0.539 nan 8.310 nan 0.000 0.495 191 M N 1.962 121.587 119.600 0.042 0.000 2.446 191 M HA 0.324 4.808 4.480 0.006 0.000 0.294 191 M C -0.433 175.861 176.300 -0.010 0.000 1.158 191 M CA -0.554 54.755 55.300 0.015 0.000 0.899 191 M CB 2.628 35.226 32.600 -0.005 0.000 1.687 191 M HN 0.247 nan 8.290 nan 0.000 0.455 192 T N -1.109 113.448 114.554 0.005 0.000 2.788 192 T HA 0.205 4.558 4.350 0.006 0.000 0.287 192 T C 0.798 175.523 174.700 0.042 0.000 1.007 192 T CA -0.393 61.726 62.100 0.032 0.000 1.005 192 T CB 0.704 69.601 68.868 0.048 0.000 1.012 192 T HN 0.572 nan 8.240 nan 0.000 0.530 193 F N 1.527 121.462 119.950 -0.026 0.000 2.095 193 F HA -0.019 4.514 4.527 0.011 0.000 0.298 193 F C 2.576 178.332 175.800 -0.073 0.000 1.104 193 F CA 1.919 59.907 58.000 -0.020 0.000 1.232 193 F CB -1.013 38.013 39.000 0.043 0.000 0.987 193 F HN 0.742 nan 8.300 nan 0.000 0.475 194 A N -0.044 122.877 122.820 0.168 0.000 1.908 194 A HA -0.223 4.101 4.320 0.006 0.000 0.218 194 A C 2.107 179.638 177.584 -0.087 0.000 1.181 194 A CA 1.963 54.029 52.037 0.049 0.000 0.627 194 A CB -0.915 18.134 19.000 0.081 0.000 0.818 194 A HN 0.576 nan 8.150 nan 0.000 0.445 195 E N -0.361 119.802 120.200 -0.061 0.000 2.077 195 E HA -0.077 4.277 4.350 0.006 0.000 0.193 195 E C 2.320 178.846 176.600 -0.123 0.000 0.989 195 E CA 0.950 57.313 56.400 -0.062 0.000 0.800 195 E CB -0.281 29.408 29.700 -0.017 0.000 0.746 195 E HN 0.623 nan 8.360 nan 0.000 0.452 196 A N 1.550 124.245 122.820 -0.209 0.000 1.902 196 A HA -0.221 4.103 4.320 0.006 0.000 0.217 196 A C 2.056 179.416 177.584 -0.374 0.000 1.181 196 A CA 1.481 53.350 52.037 -0.279 0.000 0.623 196 A CB -0.330 18.459 19.000 -0.351 0.000 0.818 196 A HN 0.041 nan 8.150 nan 0.000 0.443 197 K N -0.287 119.776 120.400 -0.561 0.000 2.057 197 K HA -0.203 4.120 4.320 0.006 0.000 0.207 197 K C 2.108 178.376 176.600 -0.554 0.000 1.049 197 K CA 1.614 57.475 56.287 -0.710 0.000 0.931 197 K CB -0.186 31.797 32.500 -0.861 0.000 0.714 197 K HN 0.646 nan 8.250 nan 0.000 0.440 198 E N 0.022 120.050 120.200 -0.288 0.000 2.070 198 E HA -0.233 4.121 4.350 0.006 0.000 0.197 198 E C 1.731 178.324 176.600 -0.011 0.000 1.004 198 E CA 1.333 57.682 56.400 -0.086 0.000 0.805 198 E CB -0.151 29.532 29.700 -0.028 0.000 0.744 198 E HN 0.409 nan 8.360 nan 0.000 0.451 199 A N 0.820 123.620 122.820 -0.033 0.000 1.930 199 A HA -0.138 4.185 4.320 0.006 0.000 0.217 199 A C 2.112 179.756 177.584 0.099 0.000 1.175 199 A CA 1.189 53.262 52.037 0.060 0.000 0.627 199 A CB -0.551 18.486 19.000 0.061 0.000 0.815 199 A HN 0.389 nan 8.150 nan 0.000 0.443 200 L N -1.571 119.640 121.223 -0.020 0.000 2.056 200 L HA -0.096 4.247 4.340 0.006 0.000 0.207 200 L C 2.231 179.267 176.870 0.275 0.000 1.078 200 L CA 1.787 56.658 54.840 0.051 0.000 0.749 200 L CB -0.765 41.245 42.059 -0.081 0.000 0.901 200 L HN 0.445 nan 8.230 nan 0.000 0.433 201 Y N -0.208 120.152 120.300 0.100 0.000 2.200 201 Y HA -0.204 4.348 4.550 0.003 0.000 0.290 201 Y C 2.564 178.524 175.900 0.101 0.000 1.137 201 Y CA 1.159 59.315 58.100 0.094 0.000 1.163 201 Y CB -1.106 37.383 38.460 0.048 0.000 0.988 201 Y HN 0.397 nan 8.280 nan 0.000 0.518 202 D N -1.052 119.508 120.400 0.268 0.000 2.149 202 D HA -0.267 4.377 4.640 0.006 0.000 0.198 202 D C 2.164 178.581 176.300 0.195 0.000 0.990 202 D CA 1.168 55.280 54.000 0.187 0.000 0.839 202 D CB -0.393 40.502 40.800 0.157 0.000 0.948 202 D HN 0.347 nan 8.370 nan 0.000 0.460 203 Y N 0.410 120.792 120.300 0.136 0.000 2.145 203 Y HA -0.112 4.437 4.550 -0.002 0.000 0.286 203 Y C 1.878 177.840 175.900 0.103 0.000 1.145 203 Y CA 1.511 59.687 58.100 0.125 0.000 1.148 203 Y CB -0.133 38.424 38.460 0.163 0.000 0.981 203 Y HN 0.025 nan 8.280 nan 0.000 0.507 204 L N -0.679 120.673 121.223 0.215 0.000 2.179 204 L HA -0.132 4.212 4.340 0.006 0.000 0.208 204 L C 2.324 179.195 176.870 0.002 0.000 1.096 204 L CA 0.695 55.597 54.840 0.103 0.000 0.779 204 L CB -0.421 41.771 42.059 0.221 0.000 0.922 204 L HN 0.268 nan 8.230 nan 0.000 0.443 205 I N 0.610 121.194 120.570 0.023 0.000 2.087 205 I HA -0.267 3.907 4.170 0.006 0.000 0.240 205 I C -0.241 175.853 176.117 -0.038 0.000 1.054 205 I CA 1.880 63.174 61.300 -0.010 0.000 1.311 205 I CB -1.319 36.686 38.000 0.008 0.000 1.024 205 I HN 0.248 nan 8.210 nan 0.000 0.402 206 P HA -0.106 nan 4.420 nan 0.000 0.221 206 P C 1.820 179.072 177.300 -0.082 0.000 1.150 206 P CA 1.599 64.659 63.100 -0.067 0.000 0.800 206 P CB -0.062 31.591 31.700 -0.077 0.000 0.787 207 I N -0.735 119.766 120.570 -0.116 0.000 2.286 207 I HA -0.157 4.017 4.170 0.006 0.000 0.245 207 I C 2.587 178.668 176.117 -0.060 0.000 1.104 207 I CA 1.002 62.236 61.300 -0.110 0.000 1.397 207 I CB -0.480 37.419 38.000 -0.168 0.000 1.072 207 I HN -0.196 nan 8.210 nan 0.000 0.417 208 I N 0.726 121.269 120.570 -0.044 0.000 2.179 208 I HA -0.293 3.881 4.170 0.006 0.000 0.242 208 I C 2.630 178.731 176.117 -0.027 0.000 1.088 208 I CA 1.415 62.700 61.300 -0.026 0.000 1.357 208 I CB -0.282 37.706 38.000 -0.020 0.000 1.051 208 I HN 0.224 nan 8.210 nan 0.000 0.409 209 E N 1.093 121.274 120.200 -0.031 0.000 2.058 209 E HA -0.311 4.043 4.350 0.006 0.000 0.194 209 E C 2.132 178.716 176.600 -0.027 0.000 0.997 209 E CA 1.691 58.075 56.400 -0.027 0.000 0.801 209 E CB -0.234 29.450 29.700 -0.027 0.000 0.746 209 E HN 0.412 nan 8.360 nan 0.000 0.450 210 Q N -0.252 119.527 119.800 -0.034 0.000 2.096 210 Q HA -0.160 4.183 4.340 0.006 0.000 0.204 210 Q C 2.049 178.033 176.000 -0.027 0.000 0.982 210 Q CA 1.657 57.441 55.803 -0.032 0.000 0.850 210 Q CB -0.001 28.713 28.738 -0.040 0.000 0.901 210 Q HN 0.192 nan 8.270 nan 0.000 0.422 211 R N -0.802 119.682 120.500 -0.027 0.000 2.240 211 R HA 0.060 4.403 4.340 0.006 0.000 0.203 211 R C 2.090 178.379 176.300 -0.017 0.000 1.011 211 R CA 0.397 56.483 56.100 -0.022 0.000 1.007 211 R CB 0.177 30.463 30.300 -0.023 0.000 0.911 211 R HN 0.141 nan 8.270 nan 0.000 0.468 212 R N -0.016 120.475 120.500 -0.016 0.000 2.153 212 R HA 0.001 4.344 4.340 0.006 0.000 0.218 212 R C 1.969 178.261 176.300 -0.013 0.000 1.072 212 R CA 0.753 56.846 56.100 -0.013 0.000 0.990 212 R CB 0.186 30.479 30.300 -0.012 0.000 0.889 212 R HN 0.149 nan 8.270 nan 0.000 0.452 213 Q N 0.303 120.094 119.800 -0.015 0.000 2.163 213 Q HA 0.037 4.381 4.340 0.006 0.000 0.198 213 Q C 0.403 176.394 176.000 -0.014 0.000 0.954 213 Q CA 1.059 56.853 55.803 -0.014 0.000 0.851 213 Q CB 0.457 29.186 28.738 -0.015 0.000 0.928 213 Q HN 0.070 nan 8.270 nan 0.000 0.459 214 K N 1.262 121.652 120.400 -0.016 0.000 2.687 214 K HA 0.316 4.640 4.320 0.006 0.000 0.197 214 K C -2.630 173.960 176.600 -0.017 0.000 1.049 214 K CA -1.648 54.630 56.287 -0.016 0.000 1.030 214 K CB 1.683 34.173 32.500 -0.017 0.000 1.261 214 K HN -0.081 nan 8.250 nan 0.000 0.565 215 P HA -0.015 nan 4.420 nan 0.000 0.267 215 P C 0.175 177.465 177.300 -0.018 0.000 1.209 215 P CA 0.123 63.214 63.100 -0.016 0.000 0.763 215 P CB 1.038 32.730 31.700 -0.014 0.000 0.816 216 G N 1.621 110.409 108.800 -0.020 0.000 2.543 216 G HA2 0.398 4.362 3.960 0.006 0.000 0.267 216 G HA3 0.398 4.362 3.960 0.006 0.000 0.267 216 G C 0.511 175.397 174.900 -0.024 0.000 1.406 216 G CA -0.137 44.950 45.100 -0.023 0.000 1.048 216 G HN 0.433 nan 8.290 nan 0.000 0.548 217 T N -1.958 112.579 114.554 -0.027 0.000 3.044 217 T HA 0.183 4.537 4.350 0.006 0.000 0.260 217 T C 0.460 175.137 174.700 -0.038 0.000 1.019 217 T CA 0.315 62.398 62.100 -0.029 0.000 0.921 217 T CB -0.215 68.637 68.868 -0.026 0.000 1.053 217 T HN 0.597 nan 8.240 nan 0.000 0.533 218 D N 1.265 121.638 120.400 -0.045 0.000 2.360 218 D HA 0.279 4.922 4.640 0.006 0.000 0.242 218 D C 1.494 177.755 176.300 -0.064 0.000 1.184 218 D CA 0.009 53.969 54.000 -0.065 0.000 0.930 218 D CB 1.326 42.085 40.800 -0.069 0.000 1.161 218 D HN 0.110 nan 8.370 nan 0.000 0.447 219 A N 1.380 124.143 122.820 -0.095 0.000 1.940 219 A HA -0.174 4.149 4.320 0.006 0.000 0.219 219 A C 2.382 179.943 177.584 -0.038 0.000 1.176 219 A CA 1.246 53.238 52.037 -0.076 0.000 0.631 219 A CB -0.757 18.165 19.000 -0.130 0.000 0.814 219 A HN 0.676 nan 8.150 nan 0.000 0.446 220 I N -0.491 120.055 120.570 -0.040 0.000 2.252 220 I HA -0.202 3.972 4.170 0.006 0.000 0.245 220 I C 2.660 178.773 176.117 -0.007 0.000 1.102 220 I CA 1.354 62.650 61.300 -0.006 0.000 1.385 220 I CB -0.329 37.673 38.000 0.004 0.000 1.064 220 I HN 0.225 nan 8.210 nan 0.000 0.414 221 S N 0.969 116.658 115.700 -0.018 0.000 2.370 221 S HA -0.142 4.332 4.470 0.006 0.000 0.226 221 S C 2.013 176.607 174.600 -0.010 0.000 1.033 221 S CA 1.344 59.535 58.200 -0.015 0.000 1.011 221 S CB -0.331 62.856 63.200 -0.021 0.000 0.852 221 S HN 0.334 nan 8.310 nan 0.000 0.457 222 I N 0.929 121.492 120.570 -0.012 0.000 2.226 222 I HA -0.144 4.030 4.170 0.006 0.000 0.245 222 I C 2.182 178.302 176.117 0.006 0.000 1.100 222 I CA 0.890 62.186 61.300 -0.006 0.000 1.374 222 I CB -0.454 37.540 38.000 -0.010 0.000 1.057 222 I HN 0.153 nan 8.210 nan 0.000 0.413 223 V N 1.000 120.923 119.914 0.015 0.000 2.270 223 V HA -0.261 3.862 4.120 0.006 0.000 0.245 223 V C 2.650 178.762 176.094 0.031 0.000 1.043 223 V CA 2.058 64.379 62.300 0.034 0.000 1.014 223 V CB -0.921 30.930 31.823 0.046 0.000 0.645 223 V HN 0.494 nan 8.190 nan 0.000 0.447 224 A N -0.155 122.676 122.820 0.019 0.000 2.067 224 A HA -0.117 4.207 4.320 0.006 0.000 0.219 224 A C 1.765 179.355 177.584 0.010 0.000 1.158 224 A CA 1.440 53.486 52.037 0.014 0.000 0.661 224 A CB -0.387 18.615 19.000 0.004 0.000 0.801 224 A HN 0.605 nan 8.150 nan 0.000 0.452 225 N N 0.012 118.715 118.700 0.005 0.000 2.214 225 N HA 0.110 4.854 4.740 0.006 0.000 0.214 225 N C 0.725 176.235 175.510 0.000 0.000 1.132 225 N CA 0.543 53.593 53.050 0.000 0.000 0.856 225 N CB 0.540 39.024 38.487 -0.005 0.000 1.020 225 N HN 0.396 nan 8.380 nan 0.000 0.509 226 G N 0.232 109.037 108.800 0.007 0.000 2.616 226 G HA2 0.302 4.266 3.960 0.006 0.000 0.268 226 G HA3 0.302 4.266 3.960 0.006 0.000 0.268 226 G C -0.216 174.679 174.900 -0.008 0.000 1.213 226 G CA -0.218 44.883 45.100 0.002 0.000 0.926 226 G HN 0.098 nan 8.290 nan 0.000 0.523 227 Q N -1.446 118.338 119.800 -0.026 0.000 2.345 227 Q HA 0.523 4.867 4.340 0.006 0.000 0.268 227 Q C -0.766 175.180 176.000 -0.090 0.000 1.054 227 Q CA -0.950 54.824 55.803 -0.049 0.000 0.835 227 Q CB 2.723 31.433 28.738 -0.046 0.000 1.339 227 Q HN 0.509 nan 8.270 nan 0.000 0.447 228 V N -0.392 119.434 119.914 -0.147 0.000 2.407 228 V HA 0.436 4.560 4.120 0.006 0.000 0.291 228 V C -0.249 175.715 176.094 -0.216 0.000 1.018 228 V CA -0.975 61.167 62.300 -0.264 0.000 0.842 228 V CB 1.262 32.739 31.823 -0.576 0.000 0.996 228 V HN 0.848 nan 8.190 nan 0.000 0.426 229 N N 3.511 122.107 118.700 -0.174 0.000 2.716 229 N HA -0.181 4.562 4.740 0.006 0.000 0.250 229 N C 1.320 176.775 175.510 -0.092 0.000 1.033 229 N CA 2.108 55.085 53.050 -0.122 0.000 0.727 229 N CB -1.146 37.264 38.487 -0.129 0.000 0.950 229 N HN 2.071 nan 8.380 nan 0.000 0.541 230 G N -1.719 107.032 108.800 -0.081 0.000 2.184 230 G HA2 -0.380 3.583 3.960 0.006 0.000 0.264 230 G HA3 -0.380 3.583 3.960 0.006 0.000 0.264 230 G C 0.065 174.933 174.900 -0.052 0.000 0.975 230 G CA 0.836 45.901 45.100 -0.058 0.000 0.642 230 G HN 0.874 nan 8.290 nan 0.000 0.536 231 R N -0.389 120.072 120.500 -0.065 0.000 2.732 231 R HA 0.773 5.117 4.340 0.006 0.000 0.278 231 R C -3.102 173.172 176.300 -0.044 0.000 0.976 231 R CA -2.608 53.463 56.100 -0.048 0.000 0.963 231 R CB 0.470 30.744 30.300 -0.044 0.000 1.150 231 R HN 0.065 nan 8.270 nan 0.000 0.478 232 P HA 0.042 nan 4.420 nan 0.000 0.268 232 P C -0.319 176.984 177.300 0.004 0.000 1.204 232 P CA -0.181 62.913 63.100 -0.011 0.000 0.768 232 P CB 0.496 32.193 31.700 -0.005 0.000 0.842 233 I N 2.547 123.127 120.570 0.018 0.000 2.696 233 I HA 0.077 4.250 4.170 0.006 0.000 0.284 233 I C 0.810 176.959 176.117 0.053 0.000 1.129 233 I CA 0.077 61.415 61.300 0.063 0.000 1.410 233 I CB 0.797 38.849 38.000 0.086 0.000 1.399 233 I HN 0.409 nan 8.210 nan 0.000 0.579 234 T N 2.222 116.818 114.554 0.070 0.000 2.874 234 T HA 0.197 4.551 4.350 0.006 0.000 0.281 234 T C 1.063 175.773 174.700 0.017 0.000 0.994 234 T CA -0.505 61.617 62.100 0.036 0.000 1.015 234 T CB 1.545 70.434 68.868 0.035 0.000 1.028 234 T HN 0.649 nan 8.240 nan 0.000 0.523 235 S N 0.788 116.485 115.700 -0.004 0.000 2.370 235 S HA -0.124 4.349 4.470 0.006 0.000 0.226 235 S C 1.641 176.209 174.600 -0.053 0.000 1.033 235 S CA 1.416 59.602 58.200 -0.024 0.000 1.011 235 S CB -0.564 62.619 63.200 -0.028 0.000 0.852 235 S HN 0.790 nan 8.310 nan 0.000 0.457 236 D N 1.071 121.435 120.400 -0.059 0.000 2.117 236 D HA -0.064 4.580 4.640 0.006 0.000 0.198 236 D C 2.027 178.259 176.300 -0.113 0.000 0.982 236 D CA 0.955 54.891 54.000 -0.107 0.000 0.828 236 D CB -0.347 40.405 40.800 -0.081 0.000 0.967 236 D HN 0.489 nan 8.370 nan 0.000 0.464 237 E N 0.700 120.871 120.200 -0.049 0.000 2.058 237 E HA -0.149 4.205 4.350 0.006 0.000 0.194 237 E C 2.113 178.701 176.600 -0.019 0.000 0.997 237 E CA 1.123 57.501 56.400 -0.037 0.000 0.801 237 E CB -0.089 29.670 29.700 0.099 0.000 0.746 237 E HN 0.193 nan 8.360 nan 0.000 0.450 238 A N 1.671 124.494 122.820 0.005 0.000 1.908 238 A HA -0.287 4.037 4.320 0.006 0.000 0.218 238 A C 2.079 179.654 177.584 -0.015 0.000 1.181 238 A CA 1.904 53.949 52.037 0.013 0.000 0.627 238 A CB -0.469 18.537 19.000 0.011 0.000 0.818 238 A HN 0.119 nan 8.150 nan 0.000 0.445 239 K N -0.478 119.869 120.400 -0.089 0.000 2.057 239 K HA -0.131 4.193 4.320 0.006 0.000 0.206 239 K C 2.188 178.719 176.600 -0.115 0.000 1.050 239 K CA 1.368 57.560 56.287 -0.158 0.000 0.935 239 K CB -0.172 32.110 32.500 -0.364 0.000 0.715 239 K HN 0.441 nan 8.250 nan 0.000 0.439 240 R N 0.004 120.426 120.500 -0.130 0.000 2.148 240 R HA -0.035 4.309 4.340 0.006 0.000 0.227 240 R C 2.343 178.739 176.300 0.160 0.000 1.103 240 R CA 1.393 57.549 56.100 0.094 0.000 0.983 240 R CB -0.140 30.154 30.300 -0.009 0.000 0.874 240 R HN 0.334 nan 8.270 nan 0.000 0.451 241 M N -0.316 119.318 119.600 0.055 0.000 2.160 241 M HA -0.121 4.363 4.480 0.006 0.000 0.264 241 M C 1.891 178.213 176.300 0.037 0.000 1.073 241 M CA 1.452 56.782 55.300 0.050 0.000 1.142 241 M CB 0.054 32.696 32.600 0.071 0.000 1.358 241 M HN 0.217 nan 8.290 nan 0.000 0.422 242 C N 0.621 119.958 119.300 0.062 0.000 2.425 242 C HA -0.060 4.404 4.460 0.006 0.000 0.277 242 C C 2.743 177.769 174.990 0.060 0.000 1.280 242 C CA 1.021 60.091 59.018 0.086 0.000 1.744 242 C CB -1.898 25.905 27.740 0.105 0.000 1.989 242 C HN 0.815 nan 8.230 nan 0.000 0.491 243 G N 0.370 109.217 108.800 0.078 0.000 2.440 243 G HA2 -0.222 3.742 3.960 0.006 0.000 0.218 243 G HA3 -0.222 3.742 3.960 0.006 0.000 0.218 243 G C 1.512 176.037 174.900 -0.624 0.000 1.154 243 G CA 1.036 46.113 45.100 -0.038 0.000 0.767 243 G HN 0.466 nan 8.290 nan 0.000 0.552 244 L N 0.484 121.237 121.223 -0.784 0.000 2.046 244 L HA 0.112 4.455 4.340 0.006 0.000 0.208 244 L C 2.704 179.350 176.870 -0.373 0.000 1.077 244 L CA 1.337 55.690 54.840 -0.812 0.000 0.747 244 L CB -0.462 41.353 42.059 -0.406 0.000 0.896 244 L HN 0.221 nan 8.230 nan 0.000 0.432 245 L N -1.389 119.730 121.223 -0.174 0.000 2.083 245 L HA -0.243 4.101 4.340 0.006 0.000 0.209 245 L C 2.543 179.233 176.870 -0.300 0.000 1.083 245 L CA 1.185 55.993 54.840 -0.054 0.000 0.752 245 L CB -0.591 41.581 42.059 0.188 0.000 0.899 245 L HN 0.301 nan 8.230 nan 0.000 0.433 246 L N -0.866 120.206 121.223 -0.251 0.000 2.012 246 L HA -0.232 4.111 4.340 0.006 0.000 0.210 246 L C 2.518 179.074 176.870 -0.523 0.000 1.073 246 L CA 1.129 55.693 54.840 -0.462 0.000 0.748 246 L CB -0.364 41.619 42.059 -0.126 0.000 0.891 246 L HN 0.043 nan 8.230 nan 0.000 0.431 247 V N -0.249 119.435 119.914 -0.383 0.000 2.295 247 V HA -0.237 3.886 4.120 0.006 0.000 0.246 247 V C 2.576 178.526 176.094 -0.241 0.000 1.049 247 V CA 2.007 64.146 62.300 -0.268 0.000 1.024 247 V CB -1.358 30.344 31.823 -0.200 0.000 0.648 247 V HN 0.602 nan 8.190 nan 0.000 0.447 248 G N 0.052 108.700 108.800 -0.254 0.000 2.440 248 G HA2 -0.171 3.792 3.960 0.006 0.000 0.218 248 G HA3 -0.171 3.792 3.960 0.006 0.000 0.218 248 G C 1.598 176.339 174.900 -0.264 0.000 1.154 248 G CA 0.963 45.954 45.100 -0.181 0.000 0.767 248 G HN 0.602 nan 8.290 nan 0.000 0.552 249 G N 0.040 108.500 108.800 -0.566 0.000 2.448 249 G HA2 0.059 4.023 3.960 0.006 0.000 0.218 249 G HA3 0.059 4.023 3.960 0.006 0.000 0.218 249 G C 1.445 176.099 174.900 -0.410 0.000 1.135 249 G CA 0.516 45.219 45.100 -0.662 0.000 0.784 249 G HN 0.355 nan 8.290 nan 0.000 0.543 250 L N -0.620 120.374 121.223 -0.380 0.000 2.664 250 L HA 0.389 4.733 4.340 0.006 0.000 0.233 250 L C 0.590 177.384 176.870 -0.125 0.000 1.113 250 L CA 0.596 55.306 54.840 -0.216 0.000 0.896 250 L CB 0.862 42.792 42.059 -0.215 0.000 1.163 250 L HN 0.069 nan 8.230 nan 0.000 0.497 251 D N -2.289 118.048 120.400 -0.105 0.000 2.822 251 D HA 0.095 4.739 4.640 0.006 0.000 0.327 251 D C 1.052 177.350 176.300 -0.003 0.000 1.577 251 D CA 0.882 54.856 54.000 -0.043 0.000 0.785 251 D CB 0.518 41.299 40.800 -0.031 0.000 1.199 251 D HN 0.207 nan 8.370 nan 0.000 0.443 252 T N -4.209 110.348 114.554 0.004 0.000 3.447 252 T HA 0.087 4.440 4.350 0.006 0.000 0.218 252 T C 1.823 176.589 174.700 0.109 0.000 0.972 252 T CA 0.583 62.712 62.100 0.048 0.000 1.264 252 T CB -0.542 68.347 68.868 0.035 0.000 1.284 252 T HN -0.161 nan 8.240 nan 0.000 0.361 253 V N 2.451 122.430 119.914 0.109 0.000 2.392 253 V HA -0.162 3.962 4.120 0.006 0.000 0.249 253 V C 2.941 179.154 176.094 0.198 0.000 1.059 253 V CA 1.708 64.124 62.300 0.193 0.000 1.051 253 V CB -0.998 30.918 31.823 0.155 0.000 0.658 253 V HN 0.435 nan 8.190 nan 0.000 0.455 254 V N 0.829 120.801 119.914 0.098 0.000 2.324 254 V HA -0.309 3.814 4.120 0.006 0.000 0.250 254 V C 2.267 178.393 176.094 0.052 0.000 1.060 254 V CA 2.432 64.767 62.300 0.058 0.000 1.042 254 V CB -0.766 31.055 31.823 -0.003 0.000 0.650 254 V HN 0.636 nan 8.190 nan 0.000 0.450 255 N N -0.898 117.835 118.700 0.056 0.000 2.251 255 N HA -0.073 4.671 4.740 0.006 0.000 0.181 255 N C 1.764 177.282 175.510 0.014 0.000 1.019 255 N CA 1.226 54.261 53.050 -0.026 0.000 0.862 255 N CB -0.333 38.165 38.487 0.019 0.000 0.992 255 N HN 0.504 nan 8.380 nan 0.000 0.429 256 F N 2.590 122.597 119.950 0.094 0.000 2.126 256 F HA -0.060 4.470 4.527 0.005 0.000 0.299 256 F C 2.113 177.995 175.800 0.135 0.000 1.096 256 F CA 1.020 59.134 58.000 0.190 0.000 1.255 256 F CB -0.372 38.704 39.000 0.127 0.000 0.997 256 F HN -0.094 nan 8.300 nan 0.000 0.479 257 L N -0.694 120.599 121.223 0.117 0.000 2.079 257 L HA -0.271 4.073 4.340 0.006 0.000 0.210 257 L C 2.489 179.357 176.870 -0.005 0.000 1.081 257 L CA 1.563 56.465 54.840 0.102 0.000 0.752 257 L CB -0.999 41.282 42.059 0.370 0.000 0.896 257 L HN 0.086 nan 8.230 nan 0.000 0.433 258 S N -0.637 115.054 115.700 -0.015 0.000 2.402 258 S HA -0.081 4.393 4.470 0.006 0.000 0.229 258 S C 1.741 176.103 174.600 -0.396 0.000 1.021 258 S CA 1.009 59.128 58.200 -0.136 0.000 0.974 258 S CB -0.258 62.864 63.200 -0.130 0.000 0.800 258 S HN 0.215 nan 8.310 nan 0.000 0.484 259 F N 2.211 121.909 119.950 -0.420 0.000 2.134 259 F HA -0.063 4.467 4.527 0.006 0.000 0.299 259 F C 2.754 177.998 175.800 -0.927 0.000 1.097 259 F CA 0.817 58.417 58.000 -0.667 0.000 1.264 259 F CB -1.016 37.585 39.000 -0.665 0.000 1.001 259 F HN 0.092 nan 8.300 nan 0.000 0.479 260 S N -0.324 114.970 115.700 -0.676 0.000 2.356 260 S HA -0.170 4.303 4.470 0.006 0.000 0.223 260 S C 2.103 176.494 174.600 -0.350 0.000 1.032 260 S CA 1.183 59.056 58.200 -0.545 0.000 1.005 260 S CB -0.255 62.659 63.200 -0.476 0.000 0.867 260 S HN 0.195 nan 8.310 nan 0.000 0.449 261 M N 1.200 120.515 119.600 -0.476 0.000 2.319 261 M HA 0.006 4.489 4.480 0.006 0.000 0.265 261 M C 2.182 178.250 176.300 -0.387 0.000 1.068 261 M CA 1.026 55.963 55.300 -0.605 0.000 1.118 261 M CB -1.109 30.662 32.600 -1.383 0.000 1.395 261 M HN 0.446 nan 8.290 nan 0.000 0.435 262 E N 0.078 120.080 120.200 -0.330 0.000 2.051 262 E HA -0.237 4.117 4.350 0.006 0.000 0.192 262 E C 1.976 178.511 176.600 -0.109 0.000 0.991 262 E CA 1.247 57.546 56.400 -0.169 0.000 0.799 262 E CB -0.201 29.444 29.700 -0.090 0.000 0.748 262 E HN 0.355 nan 8.360 nan 0.000 0.449 263 F N 1.449 121.219 119.950 -0.299 0.000 2.095 263 F HA -0.188 4.343 4.527 0.006 0.000 0.298 263 F C 1.965 177.689 175.800 -0.126 0.000 1.104 263 F CA 1.506 59.388 58.000 -0.197 0.000 1.232 263 F CB -0.273 38.575 39.000 -0.252 0.000 0.987 263 F HN 0.009 nan 8.300 nan 0.000 0.475 264 L N -0.097 121.003 121.223 -0.205 0.000 2.093 264 L HA -0.160 4.183 4.340 0.006 0.000 0.208 264 L C 2.784 179.414 176.870 -0.399 0.000 1.085 264 L CA 1.033 55.719 54.840 -0.256 0.000 0.755 264 L CB -1.166 40.903 42.059 0.016 0.000 0.904 264 L HN 0.273 nan 8.230 nan 0.000 0.435 265 A N 0.046 122.720 122.820 -0.244 0.000 1.972 265 A HA -0.192 4.132 4.320 0.006 0.000 0.219 265 A C 2.216 179.633 177.584 -0.277 0.000 1.169 265 A CA 1.512 53.380 52.037 -0.283 0.000 0.635 265 A CB -0.246 18.782 19.000 0.047 0.000 0.810 265 A HN 0.341 nan 8.150 nan 0.000 0.446 266 K N -0.879 119.363 120.400 -0.263 0.000 2.393 266 K HA 0.126 4.450 4.320 0.006 0.000 0.193 266 K C 0.239 176.671 176.600 -0.280 0.000 1.026 266 K CA 0.481 56.639 56.287 -0.216 0.000 1.064 266 K CB 0.295 32.714 32.500 -0.135 0.000 0.833 266 K HN 0.239 nan 8.250 nan 0.000 0.521 267 S N 1.132 116.583 115.700 -0.415 0.000 2.259 267 S HA 0.261 4.734 4.470 0.006 0.000 0.181 267 S C -2.308 172.149 174.600 -0.239 0.000 1.589 267 S CA -1.732 56.253 58.200 -0.359 0.000 1.234 267 S CB 0.654 63.462 63.200 -0.653 0.000 1.119 267 S HN -0.119 nan 8.310 nan 0.000 0.458 268 P HA -0.151 nan 4.420 nan 0.000 0.216 268 P C 1.155 178.399 177.300 -0.093 0.000 1.154 268 P CA 1.259 64.267 63.100 -0.154 0.000 0.865 268 P CB 0.205 31.834 31.700 -0.118 0.000 0.789 269 E N -1.759 118.390 120.200 -0.085 0.000 2.110 269 E HA -0.210 4.143 4.350 0.006 0.000 0.193 269 E C 1.927 178.459 176.600 -0.115 0.000 0.988 269 E CA 1.034 57.371 56.400 -0.105 0.000 0.804 269 E CB -0.474 29.136 29.700 -0.149 0.000 0.745 269 E HN 0.484 nan 8.360 nan 0.000 0.458 270 H N 0.116 119.153 119.070 -0.055 0.000 2.395 270 H HA 0.042 4.601 4.556 0.006 0.000 0.299 270 H C 2.139 177.590 175.328 0.206 0.000 1.070 270 H CA 1.114 57.208 56.048 0.076 0.000 1.356 270 H CB 0.177 29.952 29.762 0.021 0.000 1.401 270 H HN -0.002 nan 8.280 nan 0.000 0.524 271 R N 0.173 120.768 120.500 0.158 0.000 2.081 271 R HA -0.178 4.165 4.340 0.006 0.000 0.235 271 R C 2.211 178.566 176.300 0.092 0.000 1.131 271 R CA 1.437 57.598 56.100 0.101 0.000 0.960 271 R CB -0.197 30.076 30.300 -0.045 0.000 0.856 271 R HN 0.268 nan 8.270 nan 0.000 0.436 272 Q N 1.251 121.078 119.800 0.046 0.000 2.084 272 Q HA -0.196 4.148 4.340 0.006 0.000 0.202 272 Q C 1.828 177.864 176.000 0.060 0.000 0.978 272 Q CA 1.806 57.629 55.803 0.033 0.000 0.844 272 Q CB -0.122 28.615 28.738 -0.000 0.000 0.898 272 Q HN 0.367 nan 8.270 nan 0.000 0.426 273 E N -0.667 119.588 120.200 0.091 0.000 2.085 273 E HA -0.197 4.157 4.350 0.006 0.000 0.194 273 E C 1.730 178.411 176.600 0.135 0.000 0.994 273 E CA 1.318 57.795 56.400 0.128 0.000 0.801 273 E CB -0.146 29.676 29.700 0.203 0.000 0.743 273 E HN 0.440 nan 8.360 nan 0.000 0.453 274 L N 0.243 121.558 121.223 0.153 0.000 2.240 274 L HA -0.066 4.278 4.340 0.006 0.000 0.211 274 L C 2.367 179.275 176.870 0.063 0.000 1.106 274 L CA 0.317 55.209 54.840 0.086 0.000 0.793 274 L CB -0.173 41.925 42.059 0.066 0.000 0.927 274 L HN 0.221 nan 8.230 nan 0.000 0.446 275 I N -0.422 120.189 120.570 0.068 0.000 2.163 275 I HA -0.284 3.890 4.170 0.006 0.000 0.240 275 I C 2.597 178.738 176.117 0.039 0.000 1.081 275 I CA 1.376 62.706 61.300 0.049 0.000 1.353 275 I CB -0.243 37.783 38.000 0.044 0.000 1.054 275 I HN 0.256 nan 8.210 nan 0.000 0.407 276 Q N 0.318 120.143 119.800 0.041 0.000 2.119 276 Q HA -0.078 4.266 4.340 0.006 0.000 0.201 276 Q C 0.491 176.513 176.000 0.035 0.000 0.972 276 Q CA 1.015 56.838 55.803 0.034 0.000 0.847 276 Q CB 0.122 28.878 28.738 0.031 0.000 0.903 276 Q HN 0.291 nan 8.270 nan 0.000 0.433 277 R N 0.341 120.868 120.500 0.044 0.000 2.494 277 R HA 0.151 4.494 4.340 0.006 0.000 0.284 277 R C -2.012 174.309 176.300 0.035 0.000 1.525 277 R CA -1.449 54.675 56.100 0.041 0.000 1.460 277 R CB 1.014 31.343 30.300 0.049 0.000 1.134 277 R HN 0.012 nan 8.270 nan 0.000 0.592 278 P HA -0.247 nan 4.420 nan 0.000 0.218 278 P C 0.685 177.993 177.300 0.015 0.000 1.148 278 P CA 1.217 64.329 63.100 0.020 0.000 0.822 278 P CB 0.433 32.146 31.700 0.021 0.000 0.784 279 E N 1.103 121.315 120.200 0.019 0.000 2.401 279 E HA -0.183 4.170 4.350 0.006 0.000 0.199 279 E C 1.547 178.157 176.600 0.015 0.000 1.023 279 E CA 0.877 57.288 56.400 0.019 0.000 0.859 279 E CB -0.679 29.035 29.700 0.023 0.000 0.780 279 E HN 0.313 nan 8.360 nan 0.000 0.523 280 R N 0.119 120.625 120.500 0.010 0.000 2.310 280 R HA 0.259 4.603 4.340 0.006 0.000 0.202 280 R C 2.229 178.486 176.300 -0.073 0.000 0.933 280 R CA 0.044 56.142 56.100 -0.003 0.000 1.054 280 R CB -0.095 30.224 30.300 0.032 0.000 0.985 280 R HN 0.214 nan 8.270 nan 0.000 0.489 281 I N 1.580 122.112 120.570 -0.062 0.000 2.127 281 I HA -0.210 3.964 4.170 0.006 0.000 0.241 281 I C -0.804 175.275 176.117 -0.064 0.000 1.075 281 I CA 1.474 62.721 61.300 -0.089 0.000 1.334 281 I CB -0.903 37.077 38.000 -0.032 0.000 1.040 281 I HN 0.037 nan 8.210 nan 0.000 0.405 282 P HA -0.195 nan 4.420 nan 0.000 0.215 282 P C 1.425 178.735 177.300 0.016 0.000 1.153 282 P CA 1.898 65.009 63.100 0.018 0.000 0.853 282 P CB -0.053 31.667 31.700 0.034 0.000 0.788 283 A N -0.194 122.630 122.820 0.006 0.000 1.933 283 A HA -0.087 4.237 4.320 0.006 0.000 0.218 283 A C 2.306 179.891 177.584 0.002 0.000 1.175 283 A CA 1.971 54.026 52.037 0.030 0.000 0.628 283 A CB -1.550 17.482 19.000 0.054 0.000 0.814 283 A HN 0.196 nan 8.150 nan 0.000 0.444 284 A N -0.953 121.762 122.820 -0.174 0.000 1.898 284 A HA -0.195 4.128 4.320 0.006 0.000 0.216 284 A C 2.387 179.896 177.584 -0.125 0.000 1.181 284 A CA 1.605 53.362 52.037 -0.465 0.000 0.620 284 A CB -1.478 16.828 19.000 -1.156 0.000 0.819 284 A HN 0.863 nan 8.150 nan 0.000 0.442 285 C N -0.482 118.793 119.300 -0.042 0.000 2.398 285 C HA -0.179 4.284 4.460 0.006 0.000 0.276 285 C C 2.595 177.647 174.990 0.103 0.000 1.222 285 C CA 2.014 61.084 59.018 0.087 0.000 1.746 285 C CB -1.097 26.698 27.740 0.093 0.000 2.039 285 C HN 0.693 nan 8.230 nan 0.000 0.470 286 E N 0.453 120.701 120.200 0.080 0.000 2.106 286 E HA -0.182 4.171 4.350 0.006 0.000 0.192 286 E C 2.042 178.672 176.600 0.050 0.000 0.984 286 E CA 1.776 58.224 56.400 0.079 0.000 0.806 286 E CB -0.351 29.427 29.700 0.130 0.000 0.750 286 E HN 0.792 nan 8.360 nan 0.000 0.458 287 E N -0.271 119.990 120.200 0.102 0.000 2.152 287 E HA -0.074 4.279 4.350 0.006 0.000 0.192 287 E C 1.812 178.442 176.600 0.050 0.000 0.983 287 E CA 0.821 57.278 56.400 0.095 0.000 0.818 287 E CB -0.182 29.646 29.700 0.214 0.000 0.758 287 E HN 0.329 nan 8.360 nan 0.000 0.467 288 L N -0.094 121.229 121.223 0.167 0.000 2.109 288 L HA -0.083 4.260 4.340 0.006 0.000 0.207 288 L C 2.393 179.484 176.870 0.367 0.000 1.086 288 L CA 0.679 55.688 54.840 0.283 0.000 0.760 288 L CB -0.340 41.952 42.059 0.388 0.000 0.910 288 L HN 0.211 nan 8.230 nan 0.000 0.437 289 L N -0.427 120.896 121.223 0.166 0.000 2.083 289 L HA -0.230 4.114 4.340 0.006 0.000 0.209 289 L C 2.864 179.503 176.870 -0.385 0.000 1.083 289 L CA 1.199 55.878 54.840 -0.267 0.000 0.752 289 L CB -0.445 41.274 42.059 -0.568 0.000 0.899 289 L HN 0.270 nan 8.230 nan 0.000 0.433 290 R N 0.250 120.546 120.500 -0.340 0.000 2.057 290 R HA -0.198 4.146 4.340 0.006 0.000 0.229 290 R C 2.479 178.604 176.300 -0.291 0.000 1.136 290 R CA 1.552 57.472 56.100 -0.300 0.000 0.952 290 R CB -0.100 30.116 30.300 -0.139 0.000 0.848 290 R HN 0.080 nan 8.270 nan 0.000 0.430 291 R N -0.189 120.092 120.500 -0.365 0.000 2.115 291 R HA -0.056 4.288 4.340 0.006 0.000 0.226 291 R C 0.598 176.367 176.300 -0.886 0.000 1.100 291 R CA 1.476 57.171 56.100 -0.675 0.000 0.980 291 R CB -0.134 29.592 30.300 -0.956 0.000 0.875 291 R HN 0.235 nan 8.270 nan 0.000 0.445 292 F N 0.238 120.071 119.950 -0.194 0.000 2.772 292 F HA 0.433 4.964 4.527 0.006 0.000 0.302 292 F C 0.403 176.080 175.800 -0.206 0.000 1.136 292 F CA -0.550 57.276 58.000 -0.291 0.000 1.322 292 F CB -0.087 38.731 39.000 -0.303 0.000 0.967 292 F HN -0.140 nan 8.300 nan 0.000 0.513 293 S N 1.694 117.298 115.700 -0.159 0.000 2.558 293 S HA 0.191 4.664 4.470 0.006 0.000 0.287 293 S C 0.923 175.350 174.600 -0.289 0.000 1.321 293 S CA 0.146 58.201 58.200 -0.241 0.000 1.048 293 S CB 0.415 63.438 63.200 -0.296 0.000 0.844 293 S HN 0.558 nan 8.310 nan 0.000 0.512 294 L N 2.228 123.298 121.223 -0.255 0.000 3.689 294 L HA 0.567 4.911 4.340 0.006 0.000 0.344 294 L C -0.911 175.814 176.870 -0.242 0.000 1.221 294 L CA -0.533 54.169 54.840 -0.229 0.000 1.171 294 L CB 0.256 42.330 42.059 0.024 0.000 1.540 294 L HN 0.348 nan 8.230 nan 0.000 0.631 295 V N 1.944 121.698 119.914 -0.266 0.000 2.547 295 V HA 0.841 4.965 4.120 0.006 0.000 0.299 295 V C 0.246 176.154 176.094 -0.310 0.000 1.040 295 V CA 0.048 62.207 62.300 -0.235 0.000 0.913 295 V CB 1.495 33.225 31.823 -0.154 0.000 0.992 295 V HN 0.332 nan 8.190 nan 0.000 0.449 296 A N 3.458 126.100 122.820 -0.297 0.000 2.768 296 A HA 0.682 5.005 4.320 0.006 0.000 0.299 296 A C -0.615 176.871 177.584 -0.162 0.000 1.171 296 A CA -0.632 51.255 52.037 -0.250 0.000 0.759 296 A CB 0.495 19.239 19.000 -0.426 0.000 1.267 296 A HN 0.849 nan 8.150 nan 0.000 0.421 297 D N 1.362 121.718 120.400 -0.074 0.000 2.607 297 D HA 0.862 5.506 4.640 0.006 0.000 0.253 297 D C 0.563 176.900 176.300 0.061 0.000 1.171 297 D CA 0.073 54.041 54.000 -0.055 0.000 1.084 297 D CB 0.931 41.727 40.800 -0.008 0.000 1.203 297 D HN 0.873 nan 8.370 nan 0.000 0.629 298 G N -1.937 106.911 108.800 0.079 0.000 2.500 298 G HA2 0.534 4.497 3.960 0.006 0.000 0.299 298 G HA3 0.534 4.497 3.960 0.006 0.000 0.299 298 G C -1.199 173.724 174.900 0.038 0.000 1.242 298 G CA -0.744 44.378 45.100 0.036 0.000 0.859 298 G HN 0.466 nan 8.290 nan 0.000 0.481 299 R N -1.250 119.264 120.500 0.024 0.000 2.795 299 R HA 0.643 4.987 4.340 0.006 0.000 0.268 299 R C -1.433 174.941 176.300 0.123 0.000 1.041 299 R CA -0.733 55.414 56.100 0.078 0.000 0.927 299 R CB 1.620 31.992 30.300 0.120 0.000 1.235 299 R HN 0.621 nan 8.270 nan 0.000 0.463 300 I N 1.401 122.048 120.570 0.129 0.000 2.509 300 I HA 0.277 4.451 4.170 0.006 0.000 0.293 300 I C -0.610 175.573 176.117 0.110 0.000 1.020 300 I CA -1.071 60.307 61.300 0.130 0.000 1.088 300 I CB 1.352 39.403 38.000 0.085 0.000 1.267 300 I HN 0.229 nan 8.210 nan 0.000 0.430 301 L N 6.463 127.753 121.223 0.111 0.000 2.462 301 L HA 0.095 4.439 4.340 0.006 0.000 0.272 301 L C 1.591 178.454 176.870 -0.012 0.000 1.166 301 L CA 0.511 55.349 54.840 -0.003 0.000 0.880 301 L CB 0.977 43.065 42.059 0.047 0.000 1.142 301 L HN 0.800 nan 8.230 nan 0.000 0.473 302 T N -1.431 113.080 114.554 -0.073 0.000 3.067 302 T HA 0.047 4.401 4.350 0.006 0.000 0.261 302 T C 0.757 175.437 174.700 -0.034 0.000 1.110 302 T CA 0.495 62.564 62.100 -0.050 0.000 1.113 302 T CB 0.151 68.964 68.868 -0.092 0.000 0.917 302 T HN 0.636 nan 8.240 nan 0.000 0.499 303 S N -0.281 115.405 115.700 -0.024 0.000 2.611 303 S HA 0.453 4.927 4.470 0.006 0.000 0.268 303 S C -2.103 172.521 174.600 0.039 0.000 1.156 303 S CA -1.157 57.050 58.200 0.011 0.000 0.817 303 S CB 1.022 64.232 63.200 0.017 0.000 1.122 303 S HN 0.046 nan 8.310 nan 0.000 0.466 304 D N 1.158 121.585 120.400 0.044 0.000 2.455 304 D HA 0.451 5.095 4.640 0.006 0.000 0.241 304 D C -0.877 175.496 176.300 0.121 0.000 1.138 304 D CA 1.062 55.095 54.000 0.054 0.000 0.877 304 D CB 0.089 40.906 40.800 0.027 0.000 1.187 304 D HN 0.539 nan 8.370 nan 0.000 0.451 305 Y N 0.560 120.802 120.300 -0.097 0.000 2.436 305 Y HA 0.155 4.708 4.550 0.006 0.000 0.327 305 Y C -1.145 174.688 175.900 -0.113 0.000 1.138 305 Y CA -0.953 57.038 58.100 -0.182 0.000 1.042 305 Y CB 1.235 39.449 38.460 -0.409 0.000 1.302 305 Y HN 0.328 nan 8.280 nan 0.000 0.439 306 E N 5.992 125.893 120.200 -0.499 0.000 2.194 306 E HA 0.353 4.707 4.350 0.006 0.000 0.284 306 E C -1.914 174.241 176.600 -0.742 0.000 1.035 306 E CA -0.425 55.702 56.400 -0.455 0.000 0.836 306 E CB 0.629 30.175 29.700 -0.257 0.000 1.070 306 E HN 0.465 nan 8.360 nan 0.000 0.401 307 F N 5.257 124.838 119.950 -0.615 0.000 2.499 307 F HA 0.243 4.774 4.527 0.007 0.000 0.333 307 F C -0.353 175.372 175.800 -0.125 0.000 1.138 307 F CA -0.609 57.146 58.000 -0.409 0.000 0.945 307 F CB 0.628 39.526 39.000 -0.169 0.000 1.181 307 F HN 0.667 nan 8.300 nan 0.000 0.435 308 H N 4.138 122.842 119.070 -0.611 0.000 2.626 308 H HA -0.198 4.362 4.556 0.006 0.000 0.317 308 H C 1.393 176.559 175.328 -0.270 0.000 1.140 308 H CA 1.183 56.944 56.048 -0.477 0.000 1.134 308 H CB -1.008 28.380 29.762 -0.622 0.000 1.486 308 H HN 1.199 nan 8.280 nan 0.000 0.417 309 G N -1.043 107.654 108.800 -0.171 0.000 2.162 309 G HA2 -0.305 3.658 3.960 0.006 0.000 0.260 309 G HA3 -0.305 3.658 3.960 0.006 0.000 0.260 309 G C 0.218 175.074 174.900 -0.074 0.000 0.976 309 G CA 0.320 45.357 45.100 -0.104 0.000 0.655 309 G HN 0.483 nan 8.290 nan 0.000 0.533 310 V N 1.305 121.154 119.914 -0.108 0.000 2.495 310 V HA 0.479 4.603 4.120 0.006 0.000 0.298 310 V C 0.026 176.038 176.094 -0.136 0.000 1.031 310 V CA -1.130 61.098 62.300 -0.120 0.000 0.871 310 V CB 1.908 33.592 31.823 -0.232 0.000 0.988 310 V HN 0.268 nan 8.190 nan 0.000 0.432 311 Q N 4.871 124.646 119.800 -0.042 0.000 2.324 311 Q HA 0.409 4.753 4.340 0.006 0.000 0.257 311 Q C -0.690 175.367 176.000 0.096 0.000 1.080 311 Q CA 0.120 55.933 55.803 0.016 0.000 0.907 311 Q CB 1.048 29.835 28.738 0.081 0.000 1.274 311 Q HN 0.582 nan 8.270 nan 0.000 0.434 312 L N 1.936 123.161 121.223 0.003 0.000 2.334 312 L HA 0.448 4.792 4.340 0.006 0.000 0.277 312 L C 0.460 177.415 176.870 0.142 0.000 1.075 312 L CA -0.493 54.407 54.840 0.099 0.000 0.804 312 L CB 0.993 43.023 42.059 -0.049 0.000 1.174 312 L HN 0.306 nan 8.230 nan 0.000 0.438 313 K N 2.856 123.372 120.400 0.193 0.000 2.156 313 K HA 0.261 4.585 4.320 0.006 0.000 0.254 313 K C -0.360 176.278 176.600 0.063 0.000 0.950 313 K CA -0.855 55.421 56.287 -0.018 0.000 0.849 313 K CB 1.571 33.816 32.500 -0.426 0.000 1.100 313 K HN 0.426 nan 8.250 nan 0.000 0.434 314 K N 1.778 122.192 120.400 0.023 0.000 2.530 314 K HA -0.116 4.208 4.320 0.006 0.000 0.280 314 K C 0.551 177.191 176.600 0.067 0.000 1.004 314 K CA 1.751 58.061 56.287 0.038 0.000 1.071 314 K CB -0.145 32.364 32.500 0.016 0.000 0.876 314 K HN 0.871 nan 8.250 nan 0.000 0.487 315 G N 3.155 112.010 108.800 0.091 0.000 2.241 315 G HA2 -0.223 3.741 3.960 0.006 0.000 0.244 315 G HA3 -0.223 3.741 3.960 0.006 0.000 0.244 315 G C -0.346 174.667 174.900 0.188 0.000 0.998 315 G CA 0.179 45.347 45.100 0.114 0.000 0.621 315 G HN 0.741 nan 8.290 nan 0.000 0.519 316 D N 1.747 122.311 120.400 0.273 0.000 2.455 316 D HA 0.362 5.006 4.640 0.006 0.000 0.241 316 D C 0.939 177.467 176.300 0.381 0.000 1.138 316 D CA 0.559 54.825 54.000 0.444 0.000 0.877 316 D CB 0.498 41.752 40.800 0.757 0.000 1.187 316 D HN 0.541 nan 8.370 nan 0.000 0.451 317 Q N 0.949 120.952 119.800 0.338 0.000 2.235 317 Q HA 0.555 4.899 4.340 0.006 0.000 0.250 317 Q C -0.233 175.978 176.000 0.351 0.000 0.909 317 Q CA -0.476 55.474 55.803 0.246 0.000 0.910 317 Q CB 2.238 31.040 28.738 0.107 0.000 1.223 317 Q HN 0.469 nan 8.270 nan 0.000 0.432 318 I N 2.711 123.444 120.570 0.272 0.000 2.478 318 I HA 0.229 4.403 4.170 0.006 0.000 0.287 318 I C -1.546 174.628 176.117 0.095 0.000 1.042 318 I CA -1.098 60.370 61.300 0.280 0.000 1.067 318 I CB 1.148 39.311 38.000 0.272 0.000 1.233 318 I HN 0.491 nan 8.210 nan 0.000 0.431 319 L N 8.360 129.647 121.223 0.107 0.000 2.319 319 L HA 0.397 4.741 4.340 0.006 0.000 0.280 319 L C -1.075 175.810 176.870 0.026 0.000 1.099 319 L CA 0.337 55.200 54.840 0.037 0.000 0.828 319 L CB 0.749 42.856 42.059 0.080 0.000 1.150 319 L HN 0.552 nan 8.230 nan 0.000 0.442 320 L N 7.680 128.888 121.223 -0.025 0.000 2.445 320 L HA 0.393 4.736 4.340 0.006 0.000 0.252 320 L C -2.236 174.684 176.870 0.083 0.000 1.105 320 L CA -1.643 53.144 54.840 -0.087 0.000 0.943 320 L CB 0.979 42.742 42.059 -0.493 0.000 1.277 320 L HN 0.491 nan 8.230 nan 0.000 0.465 321 P HA 0.124 nan 4.420 nan 0.000 0.269 321 P C 0.204 177.480 177.300 -0.039 0.000 1.252 321 P CA -0.144 62.947 63.100 -0.015 0.000 0.780 321 P CB 1.035 32.738 31.700 0.005 0.000 0.829 322 Q N 3.113 122.888 119.800 -0.043 0.000 2.152 322 Q HA -0.217 4.126 4.340 0.006 0.000 0.206 322 Q C 1.861 177.773 176.000 -0.146 0.000 0.985 322 Q CA 2.061 57.821 55.803 -0.071 0.000 0.863 322 Q CB -0.768 27.897 28.738 -0.121 0.000 0.904 322 Q HN 0.596 nan 8.270 nan 0.000 0.422 323 M N -1.594 117.857 119.600 -0.248 0.000 2.358 323 M HA -0.073 4.410 4.480 0.006 0.000 0.264 323 M C 1.501 177.674 176.300 -0.212 0.000 1.064 323 M CA 1.490 56.615 55.300 -0.290 0.000 1.093 323 M CB -0.301 32.024 32.600 -0.457 0.000 1.401 323 M HN 0.103 nan 8.290 nan 0.000 0.440 324 L N 0.206 121.337 121.223 -0.154 0.000 2.240 324 L HA -0.023 4.320 4.340 0.006 0.000 0.211 324 L C 2.554 179.373 176.870 -0.085 0.000 1.106 324 L CA 0.480 55.262 54.840 -0.097 0.000 0.793 324 L CB -0.408 41.617 42.059 -0.055 0.000 0.927 324 L HN 0.364 nan 8.230 nan 0.000 0.446 325 S N 0.352 116.006 115.700 -0.076 0.000 2.359 325 S HA -0.151 4.322 4.470 0.006 0.000 0.224 325 S C 1.950 176.516 174.600 -0.057 0.000 1.035 325 S CA 1.471 59.632 58.200 -0.065 0.000 1.018 325 S CB -0.554 62.609 63.200 -0.061 0.000 0.876 325 S HN 0.595 nan 8.310 nan 0.000 0.448 326 G N 0.739 109.508 108.800 -0.051 0.000 2.572 326 G HA2 0.046 4.010 3.960 0.006 0.000 0.216 326 G HA3 0.046 4.010 3.960 0.006 0.000 0.216 326 G C 1.123 175.975 174.900 -0.079 0.000 1.133 326 G CA 0.142 45.219 45.100 -0.039 0.000 0.791 326 G HN 0.446 nan 8.290 nan 0.000 0.538 327 L N 0.216 121.381 121.223 -0.098 0.000 2.558 327 L HA 0.172 4.515 4.340 0.006 0.000 0.225 327 L C 0.546 177.371 176.870 -0.074 0.000 1.128 327 L CA -0.269 54.510 54.840 -0.102 0.000 0.868 327 L CB 0.078 42.071 42.059 -0.110 0.000 1.006 327 L HN 0.015 nan 8.230 nan 0.000 0.454 328 D N 1.603 121.963 120.400 -0.067 0.000 2.358 328 D HA -0.065 4.578 4.640 0.006 0.000 0.258 328 D C 1.253 177.523 176.300 -0.049 0.000 1.223 328 D CA 0.041 54.004 54.000 -0.061 0.000 0.886 328 D CB 1.143 41.904 40.800 -0.064 0.000 1.120 328 D HN 0.378 nan 8.370 nan 0.000 0.482 329 E N 3.242 123.415 120.200 -0.045 0.000 2.333 329 E HA -0.183 4.170 4.350 0.006 0.000 0.198 329 E C 1.045 177.627 176.600 -0.031 0.000 1.007 329 E CA 0.720 57.100 56.400 -0.034 0.000 0.845 329 E CB -0.002 29.679 29.700 -0.031 0.000 0.766 329 E HN 0.405 nan 8.360 nan 0.000 0.507 330 R N 0.400 120.878 120.500 -0.037 0.000 2.307 330 R HA 0.055 4.398 4.340 0.006 0.000 0.199 330 R C 1.450 177.731 176.300 -0.031 0.000 1.000 330 R CA 0.875 56.955 56.100 -0.033 0.000 1.023 330 R CB 0.106 30.383 30.300 -0.040 0.000 0.908 330 R HN 0.362 nan 8.270 nan 0.000 0.473 331 E N -0.321 119.859 120.200 -0.033 0.000 2.332 331 E HA 0.130 4.484 4.350 0.006 0.000 0.202 331 E C -0.153 176.436 176.600 -0.018 0.000 0.877 331 E CA 0.213 56.596 56.400 -0.028 0.000 0.979 331 E CB 0.638 30.317 29.700 -0.036 0.000 0.969 331 E HN 0.174 nan 8.360 nan 0.000 0.495 332 N N 0.650 119.338 118.700 -0.020 0.000 2.500 332 N HA 0.289 5.033 4.740 0.006 0.000 0.291 332 N C -1.123 174.380 175.510 -0.011 0.000 1.092 332 N CA -0.157 52.886 53.050 -0.012 0.000 0.890 332 N CB 2.134 40.611 38.487 -0.016 0.000 1.466 332 N HN -0.018 nan 8.380 nan 0.000 0.507 333 A N 0.569 123.388 122.820 -0.002 0.000 2.483 333 A HA 0.243 4.567 4.320 0.006 0.000 0.238 333 A C 0.771 178.359 177.584 0.007 0.000 1.070 333 A CA 0.030 52.066 52.037 -0.002 0.000 0.770 333 A CB -0.221 18.779 19.000 0.001 0.000 1.008 333 A HN 0.971 nan 8.150 nan 0.000 0.497 334 C N 1.972 121.271 119.300 -0.001 0.000 3.727 334 C HA -0.097 4.367 4.460 0.006 0.000 0.293 334 C C -0.501 174.501 174.990 0.021 0.000 1.339 334 C CA -0.021 59.002 59.018 0.010 0.000 2.150 334 C CB -2.365 25.381 27.740 0.010 0.000 1.383 334 C HN 0.859 nan 8.230 nan 0.000 0.614 335 P HA -0.153 nan 4.420 nan 0.000 0.220 335 P C 1.388 178.636 177.300 -0.086 0.000 1.148 335 P CA 1.503 64.574 63.100 -0.049 0.000 0.803 335 P CB 0.020 31.684 31.700 -0.060 0.000 0.782 336 M N -1.782 117.784 119.600 -0.056 0.000 2.595 336 M HA 0.019 4.503 4.480 0.006 0.000 0.248 336 M C 1.204 177.467 176.300 -0.062 0.000 1.119 336 M CA 0.315 55.563 55.300 -0.087 0.000 1.079 336 M CB -1.755 30.822 32.600 -0.039 0.000 1.472 336 M HN 0.097 nan 8.290 nan 0.000 0.501 337 H N 1.125 120.129 119.070 -0.109 0.000 2.690 337 H HA 0.290 4.849 4.556 0.006 0.000 0.314 337 H C -1.013 174.230 175.328 -0.142 0.000 1.069 337 H CA -0.328 55.672 56.048 -0.080 0.000 1.436 337 H CB 1.375 31.117 29.762 -0.033 0.000 1.462 337 H HN -0.173 nan 8.280 nan 0.000 0.511 338 V N 6.079 125.622 119.914 -0.618 0.000 2.408 338 V HA -0.008 4.116 4.120 0.006 0.000 0.267 338 V C 0.173 175.847 176.094 -0.700 0.000 1.047 338 V CA -0.076 61.830 62.300 -0.658 0.000 0.937 338 V CB 0.917 32.195 31.823 -0.909 0.000 0.999 338 V HN 0.718 nan 8.190 nan 0.000 0.472 339 D N 4.364 124.520 120.400 -0.406 0.000 2.440 339 D HA 0.342 4.985 4.640 0.006 0.000 0.252 339 D C 0.471 176.790 176.300 0.030 0.000 1.180 339 D CA -0.576 53.305 54.000 -0.198 0.000 0.894 339 D CB 0.926 41.720 40.800 -0.009 0.000 1.111 339 D HN 0.223 nan 8.370 nan 0.000 0.544 340 F N 1.336 121.338 119.950 0.086 0.000 2.408 340 F HA -0.034 4.496 4.527 0.006 0.000 0.300 340 F C 2.187 178.026 175.800 0.066 0.000 1.090 340 F CA 0.477 58.529 58.000 0.086 0.000 1.427 340 F CB -0.482 38.594 39.000 0.126 0.000 1.070 340 F HN 0.291 nan 8.300 nan 0.000 0.549 341 S N -0.970 114.859 115.700 0.215 0.000 2.577 341 S HA 0.060 4.534 4.470 0.006 0.000 0.219 341 S C 0.879 175.545 174.600 0.109 0.000 0.962 341 S CA -0.525 57.760 58.200 0.143 0.000 0.921 341 S CB -0.254 63.013 63.200 0.112 0.000 0.789 341 S HN 0.187 nan 8.310 nan 0.000 0.497 342 R N 1.942 122.507 120.500 0.109 0.000 2.494 342 R HA -0.070 4.274 4.340 0.006 0.000 0.291 342 R C 1.457 177.801 176.300 0.074 0.000 0.953 342 R CA 0.263 56.413 56.100 0.083 0.000 1.098 342 R CB 0.287 30.630 30.300 0.072 0.000 0.911 342 R HN 0.123 nan 8.270 nan 0.000 0.407 343 Q N 3.269 123.104 119.800 0.059 0.000 2.049 343 Q HA -0.046 4.298 4.340 0.006 0.000 0.198 343 Q C -0.342 175.685 176.000 0.046 0.000 0.971 343 Q CA 1.747 57.580 55.803 0.050 0.000 0.833 343 Q CB 0.471 29.233 28.738 0.040 0.000 0.896 343 Q HN 0.358 nan 8.270 nan 0.000 0.434 344 K N 0.661 121.086 120.400 0.041 0.000 2.521 344 K HA 0.312 4.636 4.320 0.006 0.000 0.248 344 K C -1.443 175.180 176.600 0.038 0.000 0.978 344 K CA -0.511 55.797 56.287 0.034 0.000 0.947 344 K CB 1.920 34.434 32.500 0.022 0.000 1.165 344 K HN -0.101 nan 8.250 nan 0.000 0.445 345 V N 2.154 122.100 119.914 0.055 0.000 2.338 345 V HA 0.066 4.189 4.120 0.006 0.000 0.255 345 V C 0.666 176.801 176.094 0.067 0.000 1.082 345 V CA -0.304 62.045 62.300 0.082 0.000 0.951 345 V CB 0.653 32.554 31.823 0.130 0.000 1.102 345 V HN 0.598 nan 8.190 nan 0.000 0.489 346 S N 5.049 120.770 115.700 0.035 0.000 2.475 346 S HA 0.632 5.105 4.470 0.006 0.000 0.281 346 S C -0.454 174.168 174.600 0.037 0.000 1.198 346 S CA -0.381 57.810 58.200 -0.015 0.000 1.063 346 S CB 0.092 63.282 63.200 -0.018 0.000 0.972 346 S HN 1.079 nan 8.310 nan 0.000 0.486 347 H N 0.089 119.139 119.070 -0.032 0.000 2.967 347 H HA 0.531 5.091 4.556 0.006 0.000 0.318 347 H C -0.494 174.806 175.328 -0.047 0.000 1.375 347 H CA -0.466 55.544 56.048 -0.063 0.000 1.132 347 H CB 0.766 30.473 29.762 -0.092 0.000 1.848 347 H HN 0.307 nan 8.280 nan 0.000 0.524 348 T N -2.024 112.601 114.554 0.118 0.000 3.448 348 T HA 0.181 4.534 4.350 0.006 0.000 0.271 348 T C 0.404 175.153 174.700 0.082 0.000 1.002 348 T CA 0.056 62.207 62.100 0.086 0.000 0.995 348 T CB -0.427 68.439 68.868 -0.004 0.000 1.153 348 T HN 0.628 nan 8.240 nan 0.000 0.510 349 T N 1.298 115.953 114.554 0.168 0.000 2.788 349 T HA 0.027 4.381 4.350 0.006 0.000 0.268 349 T C 0.506 174.983 174.700 -0.371 0.000 1.044 349 T CA 1.271 63.195 62.100 -0.293 0.000 1.139 349 T CB -0.379 68.061 68.868 -0.714 0.000 0.867 349 T HN 0.506 nan 8.240 nan 0.000 0.454 350 F N 1.168 121.118 119.950 0.000 0.000 2.664 350 F HA 0.458 4.988 4.527 0.005 0.000 0.301 350 F C 1.627 177.386 175.800 -0.068 0.000 1.126 350 F CA -0.182 57.786 58.000 -0.052 0.000 1.373 350 F CB -0.522 38.451 39.000 -0.045 0.000 1.042 350 F HN 0.302 nan 8.300 nan 0.000 0.535 351 G N -0.018 108.804 108.800 0.036 0.000 2.627 351 G HA2 -0.080 3.884 3.960 0.006 0.000 0.214 351 G HA3 -0.080 3.884 3.960 0.006 0.000 0.214 351 G C -1.437 173.459 174.900 -0.006 0.000 1.331 351 G CA -0.584 44.450 45.100 -0.109 0.000 0.891 351 G HN 0.527 nan 8.290 nan 0.000 0.539 352 H N -1.111 117.819 119.070 -0.234 0.000 3.094 352 H HA 0.670 5.229 4.556 0.006 0.000 0.346 352 H C 0.505 175.836 175.328 0.005 0.000 1.238 352 H CA 1.866 57.869 56.048 -0.074 0.000 1.209 352 H CB 1.244 31.001 29.762 -0.008 0.000 1.911 352 H HN 2.675 nan 8.280 nan 0.000 0.540 353 G N 1.155 109.752 108.800 -0.337 0.000 2.568 353 G HA2 -0.236 3.727 3.960 0.006 0.000 0.222 353 G HA3 -0.236 3.727 3.960 0.006 0.000 0.222 353 G C 1.061 175.942 174.900 -0.032 0.000 1.321 353 G CA 0.480 45.528 45.100 -0.086 0.000 0.893 353 G HN 1.422 nan 8.290 nan 0.000 0.569 354 S N -0.966 114.745 115.700 0.019 0.000 2.515 354 S HA 0.004 4.478 4.470 0.006 0.000 0.231 354 S C 1.285 175.750 174.600 -0.225 0.000 0.987 354 S CA 1.706 59.829 58.200 -0.129 0.000 0.936 354 S CB -0.237 62.816 63.200 -0.246 0.000 0.766 354 S HN 0.734 nan 8.310 nan 0.000 0.528 355 H N 0.709 119.773 119.070 -0.010 0.000 2.505 355 H HA 0.378 4.938 4.556 0.006 0.000 0.289 355 H C 0.071 175.382 175.328 -0.029 0.000 1.052 355 H CA -0.394 55.650 56.048 -0.006 0.000 1.156 355 H CB -0.058 29.715 29.762 0.018 0.000 1.507 355 H HN 0.365 nan 8.280 nan 0.000 0.548 356 L N 1.399 122.638 121.223 0.027 0.000 2.653 356 L HA -0.142 4.202 4.340 0.006 0.000 0.288 356 L C 0.927 177.797 176.870 0.000 0.000 1.243 356 L CA 0.078 54.919 54.840 0.003 0.000 0.906 356 L CB 0.237 42.278 42.059 -0.030 0.000 1.154 356 L HN 0.363 nan 8.230 nan 0.000 0.498 357 C N 5.255 124.563 119.300 0.014 0.000 2.334 357 C HA -0.073 4.391 4.460 0.006 0.000 0.395 357 C C 1.813 176.725 174.990 -0.130 0.000 1.507 357 C CA -0.224 58.782 59.018 -0.021 0.000 1.494 357 C CB -0.929 26.828 27.740 0.029 0.000 2.509 357 C HN 0.762 nan 8.230 nan 0.000 0.599 358 L N 5.102 126.282 121.223 -0.072 0.000 2.418 358 L HA 0.160 4.504 4.340 0.006 0.000 0.218 358 L C 2.393 179.190 176.870 -0.121 0.000 1.125 358 L CA 1.189 55.983 54.840 -0.076 0.000 0.835 358 L CB -0.423 41.635 42.059 -0.002 0.000 0.953 358 L HN 0.948 nan 8.230 nan 0.000 0.454 359 G N -0.346 108.373 108.800 -0.135 0.000 3.141 359 G HA2 -0.068 3.895 3.960 0.006 0.000 0.218 359 G HA3 -0.068 3.895 3.960 0.006 0.000 0.218 359 G C 1.359 176.096 174.900 -0.272 0.000 1.170 359 G CA -0.082 44.944 45.100 -0.124 0.000 0.769 359 G HN 0.524 nan 8.290 nan 0.000 0.546 360 Q N -0.224 119.215 119.800 -0.603 0.000 2.224 360 Q HA -0.117 4.227 4.340 0.006 0.000 0.203 360 Q C 1.735 177.332 176.000 -0.671 0.000 0.970 360 Q CA 1.030 56.206 55.803 -1.045 0.000 0.865 360 Q CB -0.457 27.198 28.738 -1.806 0.000 0.922 360 Q HN 0.479 nan 8.270 nan 0.000 0.445 361 H N 0.613 119.537 119.070 -0.244 0.000 2.363 361 H HA -0.044 4.515 4.556 0.006 0.000 0.301 361 H C 2.169 177.458 175.328 -0.065 0.000 1.074 361 H CA 1.199 57.170 56.048 -0.128 0.000 1.354 361 H CB -0.206 29.500 29.762 -0.093 0.000 1.397 361 H HN 0.232 nan 8.280 nan 0.000 0.516 362 L N 1.360 122.600 121.223 0.029 0.000 2.017 362 L HA -0.071 4.273 4.340 0.006 0.000 0.208 362 L C 2.566 179.456 176.870 0.034 0.000 1.073 362 L CA 1.857 56.715 54.840 0.031 0.000 0.745 362 L CB -0.936 41.137 42.059 0.024 0.000 0.894 362 L HN 0.188 nan 8.230 nan 0.000 0.432 363 A N -0.472 122.352 122.820 0.007 0.000 1.877 363 A HA -0.222 4.102 4.320 0.006 0.000 0.216 363 A C 2.442 180.097 177.584 0.119 0.000 1.186 363 A CA 1.835 53.919 52.037 0.078 0.000 0.620 363 A CB -0.583 18.496 19.000 0.131 0.000 0.822 363 A HN 0.496 nan 8.150 nan 0.000 0.443 364 R N -1.272 119.274 120.500 0.076 0.000 2.096 364 R HA -0.115 4.229 4.340 0.006 0.000 0.235 364 R C 2.130 178.510 176.300 0.133 0.000 1.127 364 R CA 1.422 57.590 56.100 0.113 0.000 0.968 364 R CB -0.553 29.796 30.300 0.081 0.000 0.861 364 R HN 0.505 nan 8.270 nan 0.000 0.440 365 L N 1.424 122.719 121.223 0.119 0.000 2.017 365 L HA -0.199 4.144 4.340 0.006 0.000 0.208 365 L C 2.126 179.120 176.870 0.207 0.000 1.073 365 L CA 1.773 56.695 54.840 0.137 0.000 0.745 365 L CB -0.372 41.753 42.059 0.109 0.000 0.894 365 L HN 0.118 nan 8.230 nan 0.000 0.432 366 Q N -0.610 119.325 119.800 0.225 0.000 2.096 366 Q HA -0.219 4.125 4.340 0.006 0.000 0.204 366 Q C 2.239 178.519 176.000 0.467 0.000 0.982 366 Q CA 2.256 58.291 55.803 0.386 0.000 0.850 366 Q CB -0.259 28.618 28.738 0.232 0.000 0.901 366 Q HN 0.592 nan 8.270 nan 0.000 0.422 367 I N 0.013 120.785 120.570 0.337 0.000 2.202 367 I HA -0.263 3.911 4.170 0.006 0.000 0.242 367 I C 2.095 178.352 176.117 0.233 0.000 1.091 367 I CA 1.039 62.534 61.300 0.325 0.000 1.368 367 I CB -0.147 38.051 38.000 0.330 0.000 1.058 367 I HN 0.173 nan 8.210 nan 0.000 0.410 368 I N -0.169 120.515 120.570 0.190 0.000 2.252 368 I HA -0.230 3.944 4.170 0.006 0.000 0.245 368 I C 2.490 178.683 176.117 0.126 0.000 1.102 368 I CA 0.987 62.365 61.300 0.131 0.000 1.385 368 I CB -0.224 37.841 38.000 0.107 0.000 1.064 368 I HN 0.006 nan 8.210 nan 0.000 0.414 369 V N 0.522 120.538 119.914 0.169 0.000 2.343 369 V HA -0.303 3.820 4.120 0.006 0.000 0.247 369 V C 2.499 178.649 176.094 0.094 0.000 1.051 369 V CA 2.505 64.897 62.300 0.154 0.000 1.036 369 V CB -0.883 31.091 31.823 0.251 0.000 0.654 369 V HN 0.473 nan 8.190 nan 0.000 0.451 370 T N 0.443 115.057 114.554 0.101 0.000 2.708 370 T HA -0.150 4.204 4.350 0.006 0.000 0.266 370 T C 1.872 176.590 174.700 0.030 0.000 1.037 370 T CA 1.679 63.789 62.100 0.018 0.000 1.146 370 T CB -0.314 68.614 68.868 0.100 0.000 0.865 370 T HN 0.301 nan 8.240 nan 0.000 0.435 371 L N 0.363 121.619 121.223 0.056 0.000 2.017 371 L HA -0.125 4.219 4.340 0.006 0.000 0.208 371 L C 2.691 179.601 176.870 0.066 0.000 1.073 371 L CA 1.508 56.377 54.840 0.048 0.000 0.745 371 L CB -0.479 41.602 42.059 0.037 0.000 0.894 371 L HN 0.193 nan 8.230 nan 0.000 0.432 372 K N -0.256 120.178 120.400 0.056 0.000 1.991 372 K HA -0.181 4.142 4.320 0.006 0.000 0.212 372 K C 2.121 178.743 176.600 0.037 0.000 1.049 372 K CA 1.516 57.830 56.287 0.046 0.000 0.932 372 K CB -0.109 32.418 32.500 0.045 0.000 0.717 372 K HN 0.219 nan 8.250 nan 0.000 0.441 373 E N -0.119 120.100 120.200 0.031 0.000 2.152 373 E HA -0.175 4.179 4.350 0.006 0.000 0.192 373 E C 1.691 178.265 176.600 -0.043 0.000 0.983 373 E CA 0.624 57.020 56.400 -0.007 0.000 0.818 373 E CB -0.159 29.537 29.700 -0.007 0.000 0.758 373 E HN 0.484 nan 8.360 nan 0.000 0.467 374 W N 1.366 122.544 121.300 -0.204 0.000 2.407 374 W HA -0.056 4.608 4.660 0.006 0.000 0.305 374 W C 1.771 178.168 176.519 -0.204 0.000 1.196 374 W CA 0.852 58.023 57.345 -0.290 0.000 1.311 374 W CB -0.292 28.926 29.460 -0.404 0.000 1.135 374 W HN 0.018 nan 8.180 nan 0.000 0.514 375 L N 0.225 121.557 121.223 0.181 0.000 2.217 375 L HA -0.166 4.177 4.340 0.006 0.000 0.211 375 L C 2.387 179.275 176.870 0.030 0.000 1.107 375 L CA 1.319 56.256 54.840 0.162 0.000 0.783 375 L CB -0.997 41.159 42.059 0.162 0.000 0.919 375 L HN -0.160 nan 8.230 nan 0.000 0.442 376 T N -0.468 114.076 114.554 -0.017 0.000 2.746 376 T HA -0.149 4.205 4.350 0.006 0.000 0.267 376 T C 2.041 176.679 174.700 -0.102 0.000 1.039 376 T CA 1.379 63.452 62.100 -0.046 0.000 1.142 376 T CB -0.006 68.839 68.868 -0.039 0.000 0.866 376 T HN 0.334 nan 8.240 nan 0.000 0.444 377 R N -0.199 120.182 120.500 -0.199 0.000 2.146 377 R HA 0.340 4.684 4.340 0.006 0.000 0.206 377 R C 0.496 176.572 176.300 -0.374 0.000 1.049 377 R CA 0.571 56.505 56.100 -0.277 0.000 1.029 377 R CB 0.463 30.557 30.300 -0.342 0.000 0.949 377 R HN 0.298 nan 8.270 nan 0.000 0.471 378 I N 2.477 122.735 120.570 -0.519 0.000 2.833 378 I HA 0.193 4.367 4.170 0.006 0.000 0.286 378 I C -1.980 174.092 176.117 -0.075 0.000 1.287 378 I CA -1.601 59.359 61.300 -0.565 0.000 1.046 378 I CB 1.920 39.121 38.000 -1.331 0.000 1.612 378 I HN -0.118 nan 8.210 nan 0.000 0.585 379 P HA -0.042 nan 4.420 nan 0.000 0.225 379 P C 0.149 177.541 177.300 0.154 0.000 1.156 379 P CA 1.055 64.235 63.100 0.133 0.000 0.787 379 P CB 0.370 32.098 31.700 0.047 0.000 0.802 380 D N -0.086 120.407 120.400 0.155 0.000 2.471 380 D HA 0.438 5.082 4.640 0.006 0.000 0.245 380 D C -0.943 175.518 176.300 0.268 0.000 1.116 380 D CA -0.703 53.352 54.000 0.091 0.000 0.853 380 D CB 0.532 41.371 40.800 0.065 0.000 1.123 380 D HN -0.092 nan 8.370 nan 0.000 0.540 381 F N 0.462 120.482 119.950 0.118 0.000 2.662 381 F HA 0.837 5.368 4.527 0.006 0.000 0.312 381 F C -0.903 174.977 175.800 0.132 0.000 1.113 381 F CA -0.923 57.208 58.000 0.219 0.000 0.951 381 F CB 1.147 40.314 39.000 0.279 0.000 1.344 381 F HN 0.083 nan 8.300 nan 0.000 0.462 382 S N 0.805 116.689 115.700 0.308 0.000 2.671 382 S HA 0.627 5.101 4.470 0.006 0.000 0.277 382 S C -1.202 173.513 174.600 0.192 0.000 1.165 382 S CA -0.850 57.425 58.200 0.125 0.000 0.822 382 S CB 1.734 64.968 63.200 0.056 0.000 1.150 382 S HN 0.605 nan 8.310 nan 0.000 0.479 383 I N 1.994 122.621 120.570 0.095 0.000 2.588 383 I HA 0.250 4.424 4.170 0.006 0.000 0.283 383 I C 1.041 177.203 176.117 0.075 0.000 1.119 383 I CA -0.351 60.999 61.300 0.085 0.000 1.419 383 I CB -0.060 37.964 38.000 0.041 0.000 1.394 383 I HN 0.842 nan 8.210 nan 0.000 0.562 384 A N 8.790 131.654 122.820 0.074 0.000 2.565 384 A HA 0.196 4.520 4.320 0.006 0.000 0.237 384 A C -2.071 175.532 177.584 0.031 0.000 1.053 384 A CA -0.602 51.463 52.037 0.046 0.000 0.755 384 A CB -0.995 18.026 19.000 0.036 0.000 0.980 384 A HN 0.520 nan 8.150 nan 0.000 0.506 385 P HA 0.222 nan 4.420 nan 0.000 0.262 385 P C 1.193 178.501 177.300 0.012 0.000 1.182 385 P CA 1.801 64.909 63.100 0.014 0.000 0.761 385 P CB 0.553 32.258 31.700 0.009 0.000 0.795 386 G N 2.321 111.127 108.800 0.011 0.000 2.320 386 G HA2 -0.276 3.687 3.960 0.006 0.000 0.242 386 G HA3 -0.276 3.687 3.960 0.006 0.000 0.242 386 G C 0.504 175.411 174.900 0.012 0.000 1.033 386 G CA 0.038 45.143 45.100 0.010 0.000 0.620 386 G HN 0.871 nan 8.290 nan 0.000 0.517 387 A N 0.944 123.774 122.820 0.016 0.000 2.566 387 A HA 0.475 4.798 4.320 0.006 0.000 0.245 387 A C 0.636 178.230 177.584 0.016 0.000 1.056 387 A CA 0.757 52.806 52.037 0.020 0.000 0.757 387 A CB 0.166 19.182 19.000 0.028 0.000 0.979 387 A HN 0.426 nan 8.150 nan 0.000 0.508 388 Q N 2.967 122.775 119.800 0.014 0.000 2.509 388 Q HA 0.229 4.572 4.340 0.006 0.000 0.230 388 Q C -0.266 175.740 176.000 0.009 0.000 1.089 388 Q CA -0.402 55.406 55.803 0.008 0.000 0.901 388 Q CB 0.684 29.426 28.738 0.007 0.000 1.208 388 Q HN 0.620 nan 8.270 nan 0.000 0.529 389 I N 2.355 122.927 120.570 0.005 0.000 2.668 389 I HA -0.048 4.126 4.170 0.006 0.000 0.285 389 I C 0.671 176.778 176.117 -0.016 0.000 1.168 389 I CA 0.599 61.907 61.300 0.013 0.000 1.424 389 I CB -0.152 37.863 38.000 0.024 0.000 1.377 389 I HN 0.357 nan 8.210 nan 0.000 0.560 390 Q N 5.876 125.700 119.800 0.039 0.000 2.333 390 Q HA 0.430 4.773 4.340 0.006 0.000 0.267 390 Q C -0.737 175.380 176.000 0.194 0.000 1.012 390 Q CA -0.598 55.237 55.803 0.053 0.000 0.824 390 Q CB 2.307 31.081 28.738 0.060 0.000 1.290 390 Q HN 0.590 nan 8.270 nan 0.000 0.449 391 H N 0.951 120.085 119.070 0.106 0.000 2.517 391 H HA 0.454 5.014 4.556 0.006 0.000 0.346 391 H C -0.416 174.993 175.328 0.135 0.000 1.222 391 H CA -0.950 55.185 56.048 0.146 0.000 1.314 391 H CB 1.359 31.282 29.762 0.269 0.000 1.609 391 H HN 0.428 nan 8.280 nan 0.000 0.571 392 K N 0.390 120.958 120.400 0.280 0.000 2.422 392 K HA 0.527 4.850 4.320 0.006 0.000 0.251 392 K C -1.179 175.567 176.600 0.243 0.000 0.933 392 K CA -0.895 55.518 56.287 0.210 0.000 0.798 392 K CB 2.591 35.176 32.500 0.141 0.000 1.238 392 K HN 0.359 nan 8.250 nan 0.000 0.428 393 S N 0.458 116.304 115.700 0.243 0.000 2.578 393 S HA 0.901 5.375 4.470 0.006 0.000 0.301 393 S C -0.406 174.326 174.600 0.221 0.000 1.091 393 S CA 0.211 58.584 58.200 0.290 0.000 1.032 393 S CB 1.435 64.849 63.200 0.357 0.000 1.064 393 S HN 0.993 nan 8.310 nan 0.000 0.508 394 G N 2.356 111.246 108.800 0.150 0.000 2.393 394 G HA2 0.214 4.177 3.960 0.006 0.000 0.264 394 G HA3 0.214 4.177 3.960 0.006 0.000 0.264 394 G C 0.198 175.028 174.900 -0.117 0.000 1.221 394 G CA -0.353 44.728 45.100 -0.031 0.000 0.912 394 G HN 0.539 nan 8.290 nan 0.000 0.483 395 I N 0.086 120.565 120.570 -0.152 0.000 2.208 395 I HA 0.002 4.176 4.170 0.006 0.000 0.245 395 I C 0.952 176.968 176.117 -0.168 0.000 1.097 395 I CA 1.516 62.650 61.300 -0.277 0.000 1.363 395 I CB -0.837 36.859 38.000 -0.506 0.000 1.051 395 I HN 0.036 nan 8.210 nan 0.000 0.413 396 V N 0.917 120.796 119.914 -0.059 0.000 2.444 396 V HA 0.291 4.414 4.120 0.006 0.000 0.294 396 V C 0.200 176.319 176.094 0.042 0.000 1.022 396 V CA -0.586 61.703 62.300 -0.019 0.000 0.850 396 V CB 1.722 33.558 31.823 0.022 0.000 0.992 396 V HN 0.094 nan 8.190 nan 0.000 0.426 397 S N 2.490 118.225 115.700 0.059 0.000 2.617 397 S HA 0.847 5.321 4.470 0.006 0.000 0.269 397 S C 0.456 175.222 174.600 0.275 0.000 1.292 397 S CA 0.102 58.408 58.200 0.177 0.000 1.010 397 S CB 1.648 64.937 63.200 0.148 0.000 0.944 397 S HN 1.149 nan 8.310 nan 0.000 0.536 398 G N -0.296 108.617 108.800 0.189 0.000 2.721 398 G HA2 0.573 4.536 3.960 0.006 0.000 0.296 398 G HA3 0.573 4.536 3.960 0.006 0.000 0.296 398 G C -1.804 172.875 174.900 -0.369 0.000 1.383 398 G CA -0.515 44.474 45.100 -0.185 0.000 0.788 398 G HN 0.613 nan 8.290 nan 0.000 0.500 399 V N 0.716 120.332 119.914 -0.497 0.000 2.417 399 V HA 0.287 4.411 4.120 0.006 0.000 0.291 399 V C 1.206 177.255 176.094 -0.075 0.000 1.024 399 V CA -0.314 61.827 62.300 -0.265 0.000 0.861 399 V CB 1.397 32.991 31.823 -0.382 0.000 0.985 399 V HN 0.893 nan 8.190 nan 0.000 0.436 400 Q N 4.563 124.381 119.800 0.030 0.000 2.050 400 Q HA 0.112 4.455 4.340 0.006 0.000 0.202 400 Q C 0.546 176.564 176.000 0.029 0.000 0.980 400 Q CA 1.854 57.679 55.803 0.036 0.000 0.840 400 Q CB 0.160 28.934 28.738 0.060 0.000 0.898 400 Q HN 0.978 nan 8.270 nan 0.000 0.424 401 A N -0.708 122.136 122.820 0.040 0.000 2.589 401 A HA 0.584 4.908 4.320 0.006 0.000 0.296 401 A C -1.974 175.646 177.584 0.060 0.000 1.062 401 A CA -0.634 51.432 52.037 0.049 0.000 0.686 401 A CB 1.392 20.421 19.000 0.048 0.000 1.282 401 A HN 0.211 nan 8.150 nan 0.000 0.404 402 L N 2.998 124.272 121.223 0.087 0.000 2.481 402 L HA 0.474 4.818 4.340 0.006 0.000 0.255 402 L C -2.579 174.368 176.870 0.129 0.000 1.192 402 L CA -1.663 53.233 54.840 0.094 0.000 0.924 402 L CB 1.607 43.721 42.059 0.090 0.000 1.179 402 L HN 0.445 nan 8.230 nan 0.000 0.491 403 P HA 0.199 nan 4.420 nan 0.000 0.276 403 P C -0.840 176.541 177.300 0.136 0.000 1.253 403 P CA 0.109 63.276 63.100 0.111 0.000 0.766 403 P CB 0.880 32.622 31.700 0.070 0.000 0.845 404 L N 4.031 125.378 121.223 0.207 0.000 2.334 404 L HA 0.688 5.032 4.340 0.006 0.000 0.272 404 L C 0.594 177.613 176.870 0.247 0.000 1.020 404 L CA -1.181 53.842 54.840 0.305 0.000 0.812 404 L CB 2.041 44.377 42.059 0.461 0.000 1.264 404 L HN 0.222 nan 8.230 nan 0.000 0.439 405 V N -1.227 118.858 119.914 0.284 0.000 3.040 405 V HA 0.800 4.924 4.120 0.006 0.000 0.312 405 V C -1.510 174.802 176.094 0.363 0.000 1.115 405 V CA -0.612 61.726 62.300 0.062 0.000 0.998 405 V CB 1.776 33.594 31.823 -0.008 0.000 1.042 405 V HN 0.978 nan 8.190 nan 0.000 0.433 406 W N 0.635 122.006 121.300 0.118 0.000 3.005 406 W HA 0.752 5.415 4.660 0.005 0.000 0.343 406 W C -1.717 174.840 176.519 0.062 0.000 1.243 406 W CA -0.695 56.718 57.345 0.113 0.000 1.186 406 W CB 0.905 30.459 29.460 0.156 0.000 1.453 406 W HN 0.690 nan 8.180 nan 0.000 0.575 407 D N 1.699 122.275 120.400 0.293 0.000 2.347 407 D HA 0.387 5.031 4.640 0.006 0.000 0.235 407 D C -1.492 174.969 176.300 0.269 0.000 1.149 407 D CA -2.468 51.632 54.000 0.166 0.000 0.850 407 D CB 1.925 42.795 40.800 0.117 0.000 1.061 407 D HN 0.034 nan 8.370 nan 0.000 0.487 408 P HA -0.140 nan 4.420 nan 0.000 0.218 408 P C 0.968 178.351 177.300 0.139 0.000 1.146 408 P CA 1.283 64.520 63.100 0.228 0.000 0.813 408 P CB 0.164 31.935 31.700 0.118 0.000 0.778 409 A N -0.432 122.446 122.820 0.097 0.000 2.024 409 A HA -0.177 4.147 4.320 0.006 0.000 0.220 409 A C 2.093 179.714 177.584 0.060 0.000 1.164 409 A CA 2.251 54.326 52.037 0.063 0.000 0.643 409 A CB -1.784 17.244 19.000 0.047 0.000 0.806 409 A HN 0.366 nan 8.150 nan 0.000 0.451 410 T N -2.418 112.187 114.554 0.085 0.000 3.100 410 T HA 0.122 4.476 4.350 0.006 0.000 0.253 410 T C 0.941 175.661 174.700 0.034 0.000 1.118 410 T CA 0.805 62.943 62.100 0.064 0.000 1.058 410 T CB -0.939 67.980 68.868 0.085 0.000 0.953 410 T HN 0.566 nan 8.240 nan 0.000 0.515 411 T N -0.157 114.416 114.554 0.032 0.000 2.847 411 T HA 0.620 4.973 4.350 0.006 0.000 0.279 411 T C -0.578 174.097 174.700 -0.042 0.000 0.984 411 T CA -0.846 61.229 62.100 -0.041 0.000 0.988 411 T CB 1.504 70.337 68.868 -0.059 0.000 1.040 411 T HN 0.199 nan 8.240 nan 0.000 0.528 412 K N 0.142 120.494 120.400 -0.080 0.000 2.507 412 K HA 0.652 4.976 4.320 0.006 0.000 0.251 412 K C -0.917 175.638 176.600 -0.075 0.000 0.943 412 K CA -0.573 55.678 56.287 -0.060 0.000 0.794 412 K CB 1.642 34.111 32.500 -0.051 0.000 1.188 412 K HN 0.936 nan 8.250 nan 0.000 0.428 413 A N 3.739 126.528 122.820 -0.050 0.000 2.309 413 A HA 0.610 4.934 4.320 0.006 0.000 0.290 413 A C -0.622 176.938 177.584 -0.040 0.000 1.206 413 A CA -0.382 51.626 52.037 -0.049 0.000 0.850 413 A CB 0.369 19.351 19.000 -0.030 0.000 1.118 413 A HN 0.486 nan 8.150 nan 0.000 0.523 414 V N 0.000 119.887 119.914 -0.046 0.000 2.409 414 V HA 0.000 4.124 4.120 0.006 0.000 0.244 414 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 414 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556