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 1gei_1_A DATA FIRST_RESID 5 DATA SEQUENCE APSFPFSRAS GPEPPAEFAK LRATNPVSQV KLFDGSLAWL VTKHKDVCFV DATA SEQUENCE ATSEKLSKVR TRQGFPELSA SGKQAAKAKP TFVDMDPPEH MHQRSMVEPT DATA SEQUENCE FTPEAVKNLQ PYIQRTVDDL LEQMKQKGCA NGPVDLVKEF ALPVPSYIIY DATA SEQUENCE TLLGVPFNDL EYLTQQNAIR TNGSSTAREA SAANQELLDY LAILVEQRLV DATA SEQUENCE EPKDDIISKL CTEQVKPGNI DKSDAVQIAF LLLVAGNATM VNMIALGVAT DATA SEQUENCE LAQHPDQLAQ LKANPSLAPQ FVEELCRYHT ASALAIKRTA KEDVMIGDKL DATA SEQUENCE VRANEGIIAS NQSANRDEEV FENPDEFNMN RKWPPQDPLG FGFGDHRCIA DATA SEQUENCE EHLAKAELTT VFSTLYQKFP DLKVAVPLGK INYTPLNRDV GIVDLPVIF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.608 177.584 0.041 0.000 1.274 5 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 5 A CB 0.000 18.963 19.000 -0.062 0.000 0.831 6 P HA 0.386 nan 4.420 nan 0.000 0.272 6 P C 0.092 177.531 177.300 0.231 0.000 1.223 6 P CA 0.080 63.288 63.100 0.179 0.000 0.784 6 P CB 0.879 32.733 31.700 0.257 0.000 0.923 7 S N 1.143 116.970 115.700 0.212 0.000 2.562 7 S HA 0.346 4.814 4.470 -0.003 0.000 0.281 7 S C -0.298 174.456 174.600 0.257 0.000 1.333 7 S CA 0.041 58.352 58.200 0.185 0.000 1.052 7 S CB -0.352 62.922 63.200 0.123 0.000 0.884 7 S HN 0.466 nan 8.310 nan 0.000 0.506 8 F N 3.555 123.482 119.950 -0.038 0.000 2.588 8 F HA 0.540 5.065 4.527 -0.003 0.000 0.310 8 F C -2.578 173.159 175.800 -0.105 0.000 1.082 8 F CA -2.277 55.591 58.000 -0.220 0.000 0.929 8 F CB 1.357 40.124 39.000 -0.388 0.000 1.254 8 F HN 0.345 nan 8.300 nan 0.000 0.455 9 P HA 0.120 nan 4.420 nan 0.000 0.269 9 P C -0.894 175.926 177.300 -0.799 0.000 1.215 9 P CA 0.140 62.197 63.100 -1.738 0.000 0.780 9 P CB 0.278 31.385 31.700 -0.988 0.000 0.898 10 F N -0.455 119.108 119.950 -0.644 0.000 2.375 10 F HA 0.294 4.820 4.527 -0.003 0.000 0.313 10 F C 1.324 176.959 175.800 -0.276 0.000 1.176 10 F CA -0.444 57.373 58.000 -0.305 0.000 1.142 10 F CB -0.079 38.740 39.000 -0.302 0.000 1.275 10 F HN 0.120 nan 8.300 nan 0.000 0.544 11 S N 0.846 116.555 115.700 0.016 0.000 2.525 11 S HA 0.448 4.916 4.470 -0.003 0.000 0.290 11 S C -0.148 174.409 174.600 -0.070 0.000 1.152 11 S CA -0.929 57.242 58.200 -0.048 0.000 1.072 11 S CB 0.959 64.132 63.200 -0.045 0.000 1.027 11 S HN 0.346 nan 8.310 nan 0.000 0.500 12 R N 1.292 121.751 120.500 -0.068 0.000 2.640 12 R HA 0.083 4.421 4.340 -0.003 0.000 0.270 12 R C 1.330 177.578 176.300 -0.085 0.000 1.024 12 R CA 0.098 56.153 56.100 -0.075 0.000 1.085 12 R CB 0.083 30.340 30.300 -0.072 0.000 0.963 12 R HN 0.784 nan 8.270 nan 0.000 0.426 13 A N 1.980 124.746 122.820 -0.090 0.000 2.024 13 A HA -0.127 4.191 4.320 -0.003 0.000 0.220 13 A C 0.743 178.281 177.584 -0.076 0.000 1.164 13 A CA 1.743 53.730 52.037 -0.083 0.000 0.643 13 A CB -0.158 18.797 19.000 -0.075 0.000 0.806 13 A HN 0.840 nan 8.150 nan 0.000 0.451 14 S N -5.549 110.094 115.700 -0.095 0.000 2.643 14 S HA 0.480 4.948 4.470 -0.003 0.000 0.266 14 S C 1.029 175.497 174.600 -0.219 0.000 1.130 14 S CA 0.259 58.390 58.200 -0.116 0.000 0.817 14 S CB 0.463 63.610 63.200 -0.089 0.000 1.107 14 S HN 1.168 nan 8.310 nan 0.000 0.471 15 G N 1.514 110.121 108.800 -0.323 0.000 2.766 15 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.222 15 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.222 15 G C -0.588 173.677 174.900 -1.059 0.000 1.225 15 G CA 1.832 46.443 45.100 -0.816 0.000 0.784 15 G HN 0.749 nan 8.290 nan 0.000 0.631 16 P HA 0.200 nan 4.420 nan 0.000 0.255 16 P C 0.053 177.334 177.300 -0.031 0.000 1.248 16 P CA 0.273 63.185 63.100 -0.313 0.000 0.807 16 P CB 0.415 32.096 31.700 -0.032 0.000 1.150 17 E N 1.100 121.236 120.200 -0.106 0.000 2.222 17 E HA 0.405 4.753 4.350 -0.003 0.000 0.272 17 E C -2.482 174.085 176.600 -0.055 0.000 0.982 17 E CA -2.548 53.812 56.400 -0.067 0.000 0.842 17 E CB 0.818 30.482 29.700 -0.060 0.000 1.144 17 E HN 0.084 nan 8.360 nan 0.000 0.397 18 P HA 0.195 nan 4.420 nan 0.000 0.276 18 P C -2.635 174.650 177.300 -0.026 0.000 1.261 18 P CA -1.762 61.356 63.100 0.031 0.000 0.800 18 P CB -0.385 31.384 31.700 0.116 0.000 1.066 19 P HA 0.013 nan 4.420 nan 0.000 0.265 19 P C 0.448 177.589 177.300 -0.264 0.000 1.193 19 P CA 0.408 63.358 63.100 -0.249 0.000 0.765 19 P CB 0.098 31.536 31.700 -0.436 0.000 0.823 20 A N 3.433 126.120 122.820 -0.223 0.000 2.067 20 A HA -0.191 4.128 4.320 -0.003 0.000 0.219 20 A C 1.815 179.273 177.584 -0.210 0.000 1.158 20 A CA 1.471 53.406 52.037 -0.169 0.000 0.661 20 A CB -0.901 18.013 19.000 -0.143 0.000 0.801 20 A HN 0.512 nan 8.150 nan 0.000 0.452 21 E N -0.288 119.668 120.200 -0.407 0.000 2.118 21 E HA -0.154 4.195 4.350 -0.003 0.000 0.195 21 E C 1.484 178.027 176.600 -0.096 0.000 0.992 21 E CA 1.410 57.544 56.400 -0.444 0.000 0.804 21 E CB -0.493 28.522 29.700 -1.142 0.000 0.741 21 E HN 0.788 nan 8.360 nan 0.000 0.458 22 F N 0.584 120.572 119.950 0.064 0.000 2.095 22 F HA -0.274 4.251 4.527 -0.003 0.000 0.298 22 F C 2.440 178.273 175.800 0.056 0.000 1.104 22 F CA 0.456 58.523 58.000 0.112 0.000 1.232 22 F CB -0.308 38.772 39.000 0.132 0.000 0.987 22 F HN 0.099 nan 8.300 nan 0.000 0.475 23 A N 0.252 123.198 122.820 0.209 0.000 1.902 23 A HA -0.209 4.109 4.320 -0.003 0.000 0.217 23 A C 2.076 179.708 177.584 0.081 0.000 1.181 23 A CA 1.718 53.826 52.037 0.118 0.000 0.623 23 A CB -0.569 18.472 19.000 0.069 0.000 0.818 23 A HN 0.321 nan 8.150 nan 0.000 0.443 24 K N -0.461 119.971 120.400 0.053 0.000 2.057 24 K HA 0.032 4.350 4.320 -0.003 0.000 0.206 24 K C 1.817 178.449 176.600 0.054 0.000 1.050 24 K CA 1.244 57.548 56.287 0.028 0.000 0.935 24 K CB -0.314 32.176 32.500 -0.017 0.000 0.715 24 K HN 0.453 nan 8.250 nan 0.000 0.439 25 L N 0.470 121.753 121.223 0.099 0.000 2.056 25 L HA -0.129 4.209 4.340 -0.003 0.000 0.207 25 L C 2.426 179.358 176.870 0.104 0.000 1.078 25 L CA 1.113 56.027 54.840 0.123 0.000 0.749 25 L CB -0.294 41.894 42.059 0.215 0.000 0.901 25 L HN 0.122 nan 8.230 nan 0.000 0.433 26 R N -0.172 120.394 120.500 0.110 0.000 2.120 26 R HA -0.141 4.198 4.340 -0.003 0.000 0.234 26 R C 2.267 178.596 176.300 0.048 0.000 1.123 26 R CA 1.336 57.481 56.100 0.074 0.000 0.975 26 R CB -0.314 30.031 30.300 0.075 0.000 0.866 26 R HN 0.376 nan 8.270 nan 0.000 0.446 27 A N -0.014 122.834 122.820 0.046 0.000 1.943 27 A HA -0.072 4.247 4.320 -0.003 0.000 0.213 27 A C 2.046 179.644 177.584 0.024 0.000 1.181 27 A CA 1.506 53.560 52.037 0.029 0.000 0.653 27 A CB -0.064 18.950 19.000 0.024 0.000 0.833 27 A HN 0.426 nan 8.150 nan 0.000 0.451 28 T N -5.195 109.377 114.554 0.031 0.000 2.969 28 T HA 0.209 4.557 4.350 -0.003 0.000 0.250 28 T C 0.254 174.976 174.700 0.036 0.000 1.021 28 T CA 0.567 62.683 62.100 0.027 0.000 1.003 28 T CB 0.065 68.946 68.868 0.021 0.000 1.040 28 T HN 0.192 nan 8.240 nan 0.000 0.492 29 N N 1.621 120.352 118.700 0.052 0.000 2.785 29 N HA 0.320 5.058 4.740 -0.003 0.000 0.224 29 N C -2.520 173.040 175.510 0.084 0.000 1.448 29 N CA -1.554 51.536 53.050 0.067 0.000 0.748 29 N CB 1.627 40.159 38.487 0.075 0.000 1.385 29 N HN -0.016 nan 8.380 nan 0.000 0.538 30 P HA -0.069 nan 4.420 nan 0.000 0.219 30 P C -0.171 177.169 177.300 0.067 0.000 1.146 30 P CA 0.878 64.013 63.100 0.058 0.000 0.808 30 P CB 0.605 32.319 31.700 0.024 0.000 0.779 31 V N 0.504 120.468 119.914 0.083 0.000 2.380 31 V HA 0.370 4.488 4.120 -0.003 0.000 0.286 31 V C 0.142 176.404 176.094 0.281 0.000 1.015 31 V CA -0.418 61.961 62.300 0.131 0.000 0.834 31 V CB 1.282 33.112 31.823 0.011 0.000 1.009 31 V HN 0.184 nan 8.190 nan 0.000 0.428 32 S N 3.730 119.620 115.700 0.317 0.000 2.651 32 S HA 0.697 5.166 4.470 -0.003 0.000 0.279 32 S C -1.104 173.528 174.600 0.054 0.000 1.148 32 S CA -1.012 57.338 58.200 0.251 0.000 0.837 32 S CB 2.217 65.500 63.200 0.139 0.000 1.138 32 S HN 0.540 nan 8.310 nan 0.000 0.478 33 Q N 0.588 120.236 119.800 -0.253 0.000 2.235 33 Q HA 0.646 4.985 4.340 -0.003 0.000 0.250 33 Q C -0.396 175.465 176.000 -0.232 0.000 0.909 33 Q CA -0.882 54.623 55.803 -0.497 0.000 0.910 33 Q CB 1.786 30.074 28.738 -0.751 0.000 1.223 33 Q HN 0.721 nan 8.270 nan 0.000 0.432 34 V N -1.197 118.579 119.914 -0.231 0.000 3.074 34 V HA 0.605 4.724 4.120 -0.003 0.000 0.314 34 V C -0.870 175.166 176.094 -0.097 0.000 1.117 34 V CA -1.147 61.093 62.300 -0.101 0.000 1.014 34 V CB 2.036 33.770 31.823 -0.149 0.000 1.057 34 V HN 0.633 nan 8.190 nan 0.000 0.438 35 K N 1.953 122.350 120.400 -0.006 0.000 2.213 35 K HA 0.647 4.965 4.320 -0.003 0.000 0.270 35 K C -0.955 175.673 176.600 0.046 0.000 1.002 35 K CA -0.675 55.605 56.287 -0.011 0.000 0.868 35 K CB 1.356 33.854 32.500 -0.004 0.000 1.093 35 K HN 0.760 nan 8.250 nan 0.000 0.454 36 L N 4.622 125.858 121.223 0.022 0.000 2.454 36 L HA 0.251 4.589 4.340 -0.003 0.000 0.256 36 L C 1.674 178.580 176.870 0.060 0.000 1.136 36 L CA -0.612 54.286 54.840 0.098 0.000 0.804 36 L CB 0.292 42.407 42.059 0.093 0.000 1.181 36 L HN 0.772 nan 8.230 nan 0.000 0.469 37 F N 0.465 120.425 119.950 0.016 0.000 2.184 37 F HA -0.269 4.256 4.527 -0.003 0.000 0.301 37 F C 1.616 177.421 175.800 0.008 0.000 1.076 37 F CA 1.360 59.365 58.000 0.009 0.000 1.295 37 F CB -0.568 38.435 39.000 0.006 0.000 1.026 37 F HN 0.645 nan 8.300 nan 0.000 0.494 38 D N -0.732 118.960 120.400 -1.179 0.000 2.328 38 D HA 0.210 4.849 4.640 -0.003 0.000 0.226 38 D C 1.861 177.937 176.300 -0.374 0.000 1.066 38 D CA 0.492 53.963 54.000 -0.881 0.000 0.861 38 D CB -0.092 40.093 40.800 -1.025 0.000 0.912 38 D HN 0.563 nan 8.370 nan 0.000 0.521 39 G N 0.285 108.937 108.800 -0.247 0.000 2.225 39 G HA2 -0.316 3.643 3.960 -0.003 0.000 0.254 39 G HA3 -0.316 3.643 3.960 -0.003 0.000 0.254 39 G C 0.529 175.354 174.900 -0.124 0.000 0.988 39 G CA 0.450 45.467 45.100 -0.139 0.000 0.625 39 G HN 0.824 nan 8.290 nan 0.000 0.527 40 S N 0.052 115.662 115.700 -0.149 0.000 2.589 40 S HA 0.714 5.182 4.470 -0.003 0.000 0.265 40 S C 0.453 174.988 174.600 -0.108 0.000 1.342 40 S CA -0.352 57.781 58.200 -0.113 0.000 1.005 40 S CB 1.610 64.750 63.200 -0.101 0.000 0.909 40 S HN 0.678 nan 8.310 nan 0.000 0.555 41 L N 0.857 122.005 121.223 -0.124 0.000 2.332 41 L HA 0.859 5.197 4.340 -0.003 0.000 0.269 41 L C 0.204 176.953 176.870 -0.203 0.000 1.016 41 L CA -0.800 53.930 54.840 -0.182 0.000 0.809 41 L CB 1.663 43.578 42.059 -0.241 0.000 1.280 41 L HN 0.999 nan 8.230 nan 0.000 0.447 42 A N 0.273 122.921 122.820 -0.287 0.000 2.612 42 A HA 0.576 4.894 4.320 -0.003 0.000 0.293 42 A C -2.376 174.996 177.584 -0.353 0.000 1.075 42 A CA -0.556 51.329 52.037 -0.253 0.000 0.680 42 A CB 0.743 19.637 19.000 -0.176 0.000 1.279 42 A HN 0.619 nan 8.150 nan 0.000 0.411 43 W N 0.803 122.026 121.300 -0.128 0.000 2.338 43 W HA 0.555 5.213 4.660 -0.003 0.000 0.307 43 W C -0.135 176.275 176.519 -0.181 0.000 1.167 43 W CA -0.054 57.219 57.345 -0.120 0.000 1.208 43 W CB 1.581 30.994 29.460 -0.078 0.000 1.228 43 W HN 0.566 nan 8.180 nan 0.000 0.499 44 L N 5.401 126.644 121.223 0.035 0.000 2.272 44 L HA 0.630 4.968 4.340 -0.003 0.000 0.289 44 L C -0.850 176.027 176.870 0.011 0.000 1.032 44 L CA -0.618 54.154 54.840 -0.113 0.000 0.810 44 L CB 0.968 42.878 42.059 -0.248 0.000 1.205 44 L HN 0.166 nan 8.230 nan 0.000 0.422 45 V N 4.627 124.519 119.914 -0.035 0.000 2.398 45 V HA 0.415 4.534 4.120 -0.003 0.000 0.286 45 V C 0.912 176.962 176.094 -0.073 0.000 1.026 45 V CA 0.301 62.589 62.300 -0.020 0.000 0.868 45 V CB 1.321 33.134 31.823 -0.016 0.000 0.982 45 V HN 0.946 nan 8.190 nan 0.000 0.443 46 T N 0.643 115.171 114.554 -0.044 0.000 2.959 46 T HA 0.269 4.617 4.350 -0.003 0.000 0.254 46 T C 0.552 175.220 174.700 -0.054 0.000 1.003 46 T CA -0.174 61.876 62.100 -0.085 0.000 0.950 46 T CB 0.259 69.134 68.868 0.012 0.000 1.090 46 T HN 0.398 nan 8.240 nan 0.000 0.503 47 K N 1.619 122.006 120.400 -0.022 0.000 2.143 47 K HA 0.224 4.542 4.320 -0.003 0.000 0.272 47 K C 0.809 177.414 176.600 0.009 0.000 1.001 47 K CA -0.646 55.644 56.287 0.005 0.000 0.915 47 K CB 1.030 33.532 32.500 0.004 0.000 1.047 47 K HN 0.131 nan 8.250 nan 0.000 0.458 48 H N 4.587 123.624 119.070 -0.055 0.000 2.321 48 H HA -0.209 4.346 4.556 -0.003 0.000 0.295 48 H C 1.581 176.849 175.328 -0.101 0.000 1.102 48 H CA 2.636 58.640 56.048 -0.074 0.000 1.266 48 H CB 0.465 30.176 29.762 -0.084 0.000 1.363 48 H HN 0.635 nan 8.280 nan 0.000 0.492 49 K N -0.074 120.395 120.400 0.115 0.000 2.097 49 K HA -0.125 4.193 4.320 -0.003 0.000 0.206 49 K C 1.665 178.274 176.600 0.013 0.000 1.049 49 K CA 1.841 58.164 56.287 0.059 0.000 0.933 49 K CB -0.019 32.500 32.500 0.032 0.000 0.717 49 K HN 0.170 nan 8.250 nan 0.000 0.442 50 D N 1.059 121.456 120.400 -0.004 0.000 2.149 50 D HA -0.075 4.563 4.640 -0.003 0.000 0.201 50 D C 2.144 178.472 176.300 0.046 0.000 0.972 50 D CA 0.893 54.907 54.000 0.022 0.000 0.835 50 D CB -0.104 40.682 40.800 -0.024 0.000 0.966 50 D HN 0.073 nan 8.370 nan 0.000 0.476 51 V N 0.718 120.597 119.914 -0.060 0.000 2.343 51 V HA -0.247 3.872 4.120 -0.003 0.000 0.247 51 V C 2.639 178.667 176.094 -0.110 0.000 1.051 51 V CA 1.185 63.424 62.300 -0.101 0.000 1.036 51 V CB -0.402 31.309 31.823 -0.187 0.000 0.654 51 V HN 0.283 nan 8.190 nan 0.000 0.451 52 C N -0.640 118.531 119.300 -0.216 0.000 2.425 52 C HA -0.138 4.321 4.460 -0.003 0.000 0.277 52 C C 2.545 177.561 174.990 0.044 0.000 1.280 52 C CA 0.989 59.865 59.018 -0.236 0.000 1.744 52 C CB -1.181 26.281 27.740 -0.463 0.000 1.989 52 C HN 0.677 nan 8.230 nan 0.000 0.491 53 F N 1.616 121.538 119.950 -0.045 0.000 2.102 53 F HA -0.139 4.387 4.527 -0.001 0.000 0.298 53 F C 2.214 178.019 175.800 0.008 0.000 1.105 53 F CA 1.826 59.824 58.000 -0.003 0.000 1.239 53 F CB -0.532 38.450 39.000 -0.031 0.000 0.991 53 F HN 0.022 nan 8.300 nan 0.000 0.474 54 V N 0.717 120.636 119.914 0.007 0.000 2.343 54 V HA -0.297 3.821 4.120 -0.003 0.000 0.247 54 V C 2.748 178.777 176.094 -0.108 0.000 1.051 54 V CA 1.774 64.026 62.300 -0.081 0.000 1.036 54 V CB -1.589 30.249 31.823 0.025 0.000 0.654 54 V HN 0.506 nan 8.190 nan 0.000 0.451 55 A N 0.326 123.134 122.820 -0.020 0.000 2.070 55 A HA -0.171 4.147 4.320 -0.003 0.000 0.220 55 A C 2.296 179.901 177.584 0.035 0.000 1.159 55 A CA 2.268 54.335 52.037 0.051 0.000 0.656 55 A CB -0.537 18.577 19.000 0.191 0.000 0.800 55 A HN 0.658 nan 8.150 nan 0.000 0.453 56 T N -4.437 110.101 114.554 -0.028 0.000 2.975 56 T HA 0.247 4.595 4.350 -0.003 0.000 0.257 56 T C 0.801 175.400 174.700 -0.169 0.000 1.003 56 T CA 0.579 62.647 62.100 -0.054 0.000 0.932 56 T CB -0.343 68.540 68.868 0.025 0.000 1.087 56 T HN 0.226 nan 8.240 nan 0.000 0.512 57 S N 1.624 117.109 115.700 -0.360 0.000 2.525 57 S HA 0.076 4.545 4.470 -0.003 0.000 0.285 57 S C 0.873 175.361 174.600 -0.186 0.000 1.283 57 S CA -0.324 57.630 58.200 -0.410 0.000 1.072 57 S CB 0.541 63.300 63.200 -0.734 0.000 0.867 57 S HN 0.444 nan 8.310 nan 0.000 0.492 58 E N 3.774 123.905 120.200 -0.115 0.000 2.478 58 E HA 0.011 4.359 4.350 -0.003 0.000 0.198 58 E C 1.180 177.760 176.600 -0.033 0.000 1.046 58 E CA 0.761 57.131 56.400 -0.051 0.000 0.870 58 E CB 0.071 29.755 29.700 -0.026 0.000 0.818 58 E HN 0.633 nan 8.360 nan 0.000 0.527 59 K N 0.093 120.465 120.400 -0.046 0.000 2.444 59 K HA 0.177 4.495 4.320 -0.003 0.000 0.193 59 K C -0.109 176.486 176.600 -0.008 0.000 1.024 59 K CA 0.123 56.403 56.287 -0.012 0.000 1.077 59 K CB 0.349 32.855 32.500 0.011 0.000 0.833 59 K HN 0.066 nan 8.250 nan 0.000 0.517 60 L N -0.151 121.053 121.223 -0.031 0.000 2.334 60 L HA 0.388 4.726 4.340 -0.003 0.000 0.273 60 L C -0.157 176.718 176.870 0.009 0.000 1.013 60 L CA -0.881 53.952 54.840 -0.012 0.000 0.816 60 L CB 1.906 43.938 42.059 -0.045 0.000 1.278 60 L HN -0.161 nan 8.230 nan 0.000 0.431 61 S N 0.307 116.032 115.700 0.042 0.000 2.536 61 S HA 0.402 4.871 4.470 -0.003 0.000 0.298 61 S C 0.184 174.842 174.600 0.097 0.000 1.083 61 S CA -0.676 57.559 58.200 0.059 0.000 0.995 61 S CB 1.914 65.153 63.200 0.065 0.000 1.058 61 S HN 0.676 nan 8.310 nan 0.000 0.488 62 K N 1.784 122.216 120.400 0.053 0.000 2.367 62 K HA 0.207 4.525 4.320 -0.003 0.000 0.194 62 K C -0.144 176.426 176.600 -0.050 0.000 1.027 62 K CA 0.149 56.461 56.287 0.043 0.000 1.075 62 K CB 0.398 32.805 32.500 -0.155 0.000 0.845 62 K HN 0.490 nan 8.250 nan 0.000 0.529 63 V N 2.684 122.572 119.914 -0.043 0.000 2.493 63 V HA -0.036 4.082 4.120 -0.003 0.000 0.292 63 V C 1.230 177.145 176.094 -0.298 0.000 1.016 63 V CA 0.572 62.797 62.300 -0.125 0.000 1.097 63 V CB 0.455 32.256 31.823 -0.038 0.000 0.947 63 V HN 0.253 nan 8.190 nan 0.000 0.479 64 R N 2.358 122.555 120.500 -0.505 0.000 2.313 64 R HA -0.027 4.311 4.340 -0.003 0.000 0.199 64 R C 1.737 177.872 176.300 -0.276 0.000 0.958 64 R CA 0.878 56.535 56.100 -0.737 0.000 1.047 64 R CB -0.141 29.698 30.300 -0.769 0.000 0.955 64 R HN 0.922 nan 8.270 nan 0.000 0.481 65 T N -2.232 112.235 114.554 -0.146 0.000 3.107 65 T HA 0.147 4.496 4.350 -0.003 0.000 0.249 65 T C 0.772 175.469 174.700 -0.005 0.000 1.096 65 T CA -0.235 61.832 62.100 -0.054 0.000 1.012 65 T CB 0.166 69.012 68.868 -0.037 0.000 0.977 65 T HN -0.013 nan 8.240 nan 0.000 0.527 66 R N 2.159 122.667 120.500 0.013 0.000 2.340 66 R HA 0.292 4.630 4.340 -0.003 0.000 0.300 66 R C 0.125 176.485 176.300 0.100 0.000 1.069 66 R CA -0.381 55.757 56.100 0.063 0.000 0.984 66 R CB 0.791 31.145 30.300 0.089 0.000 1.003 66 R HN 0.450 nan 8.270 nan 0.000 0.459 67 Q N 0.879 120.725 119.800 0.077 0.000 2.300 67 Q HA 0.138 4.477 4.340 -0.003 0.000 0.280 67 Q C 0.707 176.765 176.000 0.096 0.000 1.033 67 Q CA 1.330 57.180 55.803 0.078 0.000 0.903 67 Q CB 0.610 29.379 28.738 0.051 0.000 1.195 67 Q HN 0.872 nan 8.270 nan 0.000 0.386 68 G N 3.370 112.231 108.800 0.103 0.000 2.238 68 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.217 68 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.217 68 G C -0.240 174.725 174.900 0.109 0.000 0.996 68 G CA -0.184 44.968 45.100 0.087 0.000 0.632 68 G HN 0.660 nan 8.290 nan 0.000 0.503 69 F N 4.587 124.555 119.950 0.029 0.000 2.578 69 F HA 0.470 4.995 4.527 -0.002 0.000 0.376 69 F C -1.240 174.585 175.800 0.042 0.000 1.085 69 F CA -1.216 56.803 58.000 0.031 0.000 1.260 69 F CB 0.831 39.846 39.000 0.026 0.000 1.095 69 F HN -0.011 nan 8.300 nan 0.000 0.573 70 P HA 0.009 nan 4.420 nan 0.000 0.237 70 P C -0.969 176.270 177.300 -0.101 0.000 1.788 70 P CA 0.047 62.979 63.100 -0.280 0.000 1.061 70 P CB 0.018 31.523 31.700 -0.324 0.000 1.967 71 E N 1.884 122.199 120.200 0.193 0.000 2.344 71 E HA 0.110 4.459 4.350 -0.003 0.000 0.270 71 E C 1.142 177.917 176.600 0.292 0.000 1.021 71 E CA -0.244 56.335 56.400 0.298 0.000 0.887 71 E CB 1.294 31.212 29.700 0.362 0.000 0.997 71 E HN 0.434 nan 8.360 nan 0.000 0.429 72 L N 1.157 122.474 121.223 0.157 0.000 2.607 72 L HA 0.063 4.401 4.340 -0.003 0.000 0.228 72 L C 0.829 177.585 176.870 -0.190 0.000 1.123 72 L CA 0.074 54.980 54.840 0.110 0.000 0.890 72 L CB -0.039 42.053 42.059 0.056 0.000 1.103 72 L HN 0.358 nan 8.230 nan 0.000 0.468 73 S N -2.342 113.045 115.700 -0.522 0.000 2.596 73 S HA 0.627 5.096 4.470 -0.003 0.000 0.270 73 S C 0.509 174.395 174.600 -1.191 0.000 1.155 73 S CA -0.216 57.379 58.200 -1.009 0.000 0.827 73 S CB 1.920 64.860 63.200 -0.434 0.000 1.130 73 S HN -0.064 nan 8.310 nan 0.000 0.467 74 A N 1.846 124.053 122.820 -1.021 0.000 1.902 74 A HA -0.022 4.296 4.320 -0.003 0.000 0.217 74 A C 2.357 179.857 177.584 -0.140 0.000 1.181 74 A CA 2.407 54.235 52.037 -0.348 0.000 0.623 74 A CB -1.669 17.268 19.000 -0.106 0.000 0.818 74 A HN 1.627 nan 8.150 nan 0.000 0.443 75 S N -0.378 115.228 115.700 -0.157 0.000 2.382 75 S HA 0.004 4.472 4.470 -0.003 0.000 0.228 75 S C 2.048 176.620 174.600 -0.047 0.000 1.027 75 S CA 1.337 59.493 58.200 -0.072 0.000 0.991 75 S CB -1.213 61.947 63.200 -0.068 0.000 0.823 75 S HN 0.702 nan 8.310 nan 0.000 0.469 76 G N 1.767 110.521 108.800 -0.077 0.000 2.440 76 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.218 76 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.218 76 G C 1.490 176.418 174.900 0.046 0.000 1.154 76 G CA 1.027 46.122 45.100 -0.008 0.000 0.767 76 G HN 0.574 nan 8.290 nan 0.000 0.552 77 K N -0.340 120.107 120.400 0.077 0.000 2.147 77 K HA -0.039 4.279 4.320 -0.003 0.000 0.205 77 K C 2.600 179.244 176.600 0.073 0.000 1.049 77 K CA 1.255 57.619 56.287 0.129 0.000 0.936 77 K CB -0.071 32.566 32.500 0.228 0.000 0.722 77 K HN 0.354 nan 8.250 nan 0.000 0.446 78 Q N -0.706 119.122 119.800 0.048 0.000 2.049 78 Q HA -0.018 4.320 4.340 -0.003 0.000 0.198 78 Q C 1.913 177.924 176.000 0.018 0.000 0.971 78 Q CA 1.561 57.383 55.803 0.031 0.000 0.833 78 Q CB -0.068 28.683 28.738 0.022 0.000 0.896 78 Q HN 0.396 nan 8.270 nan 0.000 0.434 79 A N 0.464 123.292 122.820 0.013 0.000 1.972 79 A HA -0.115 4.203 4.320 -0.003 0.000 0.219 79 A C 2.147 179.726 177.584 -0.007 0.000 1.169 79 A CA 1.453 53.495 52.037 0.008 0.000 0.635 79 A CB -0.841 18.166 19.000 0.011 0.000 0.810 79 A HN 0.431 nan 8.150 nan 0.000 0.446 80 A N -0.484 122.329 122.820 -0.011 0.000 2.234 80 A HA -0.100 4.219 4.320 -0.003 0.000 0.216 80 A C 1.858 179.418 177.584 -0.039 0.000 1.167 80 A CA 1.583 53.591 52.037 -0.048 0.000 0.698 80 A CB -0.234 18.738 19.000 -0.047 0.000 0.779 80 A HN 0.387 nan 8.150 nan 0.000 0.475 81 K N 0.196 120.588 120.400 -0.014 0.000 2.243 81 K HA 0.244 4.562 4.320 -0.003 0.000 0.201 81 K C 1.130 177.724 176.600 -0.011 0.000 1.051 81 K CA 0.777 57.058 56.287 -0.010 0.000 0.970 81 K CB -1.093 31.408 32.500 0.002 0.000 0.755 81 K HN 0.417 nan 8.250 nan 0.000 0.465 82 A N 2.315 125.129 122.820 -0.011 0.000 2.448 82 A HA 0.024 4.342 4.320 -0.003 0.000 0.239 82 A C 0.314 177.893 177.584 -0.009 0.000 1.080 82 A CA -0.228 51.804 52.037 -0.008 0.000 0.779 82 A CB 0.017 19.015 19.000 -0.003 0.000 1.026 82 A HN 0.222 nan 8.150 nan 0.000 0.499 83 K N 1.262 121.661 120.400 -0.002 0.000 2.448 83 K HA 0.187 4.506 4.320 -0.003 0.000 0.278 83 K C -2.181 174.422 176.600 0.005 0.000 1.009 83 K CA -0.901 55.388 56.287 0.004 0.000 0.995 83 K CB 0.217 32.725 32.500 0.012 0.000 0.917 83 K HN 0.534 nan 8.250 nan 0.000 0.481 84 P HA 0.140 nan 4.420 nan 0.000 0.281 84 P C -0.894 176.424 177.300 0.030 0.000 1.249 84 P CA -0.488 62.613 63.100 0.003 0.000 0.810 84 P CB 1.380 33.076 31.700 -0.007 0.000 1.008 85 T N -1.739 112.818 114.554 0.005 0.000 2.922 85 T HA 0.363 4.711 4.350 -0.003 0.000 0.281 85 T C 1.209 175.932 174.700 0.038 0.000 1.005 85 T CA -0.654 61.455 62.100 0.014 0.000 0.982 85 T CB 0.222 69.037 68.868 -0.088 0.000 1.158 85 T HN 0.347 nan 8.240 nan 0.000 0.566 86 F N -0.223 119.791 119.950 0.107 0.000 2.287 86 F HA -0.018 4.507 4.527 -0.003 0.000 0.301 86 F C 2.043 178.031 175.800 0.313 0.000 1.069 86 F CA 0.696 58.810 58.000 0.191 0.000 1.372 86 F CB -1.252 37.800 39.000 0.087 0.000 1.056 86 F HN 0.302 nan 8.300 nan 0.000 0.523 87 V N 1.166 120.958 119.914 -0.203 0.000 2.594 87 V HA -0.203 3.915 4.120 -0.003 0.000 0.253 87 V C 1.071 177.198 176.094 0.055 0.000 1.069 87 V CA 2.406 64.691 62.300 -0.026 0.000 1.082 87 V CB -0.535 31.162 31.823 -0.210 0.000 0.680 87 V HN 0.399 nan 8.190 nan 0.000 0.469 88 D N -0.315 120.101 120.400 0.026 0.000 2.463 88 D HA 0.283 4.922 4.640 -0.003 0.000 0.224 88 D C 0.336 176.661 176.300 0.041 0.000 1.174 88 D CA 0.135 54.117 54.000 -0.030 0.000 0.829 88 D CB 0.372 41.109 40.800 -0.105 0.000 0.993 88 D HN 0.437 nan 8.370 nan 0.000 0.497 89 M N 0.121 119.839 119.600 0.197 0.000 2.598 89 M HA 0.288 4.766 4.480 -0.003 0.000 0.317 89 M C -0.174 176.265 176.300 0.232 0.000 1.201 89 M CA -0.638 54.789 55.300 0.212 0.000 0.971 89 M CB 1.754 34.525 32.600 0.286 0.000 1.657 89 M HN -0.321 nan 8.290 nan 0.000 0.470 90 D N 0.756 121.257 120.400 0.169 0.000 2.392 90 D HA 0.544 5.183 4.640 -0.003 0.000 0.246 90 D C -2.482 173.909 176.300 0.152 0.000 1.013 90 D CA -1.358 52.727 54.000 0.142 0.000 0.993 90 D CB 1.128 41.979 40.800 0.086 0.000 1.219 90 D HN 0.162 nan 8.370 nan 0.000 0.538 91 P HA 0.176 nan 4.420 nan 0.000 0.272 91 P C -1.859 175.484 177.300 0.071 0.000 1.223 91 P CA -0.866 62.297 63.100 0.104 0.000 0.784 91 P CB 0.274 32.016 31.700 0.071 0.000 0.923 92 P HA 0.044 nan 4.420 nan 0.000 0.245 92 P C 0.756 178.109 177.300 0.089 0.000 1.203 92 P CA 0.717 63.852 63.100 0.058 0.000 0.792 92 P CB 0.342 32.054 31.700 0.020 0.000 0.997 93 E N -0.469 119.790 120.200 0.100 0.000 2.097 93 E HA -0.232 4.117 4.350 -0.003 0.000 0.196 93 E C 2.114 178.829 176.600 0.192 0.000 1.000 93 E CA 1.093 57.577 56.400 0.140 0.000 0.804 93 E CB -1.102 28.674 29.700 0.126 0.000 0.740 93 E HN 0.488 nan 8.360 nan 0.000 0.454 94 H N -0.060 119.066 119.070 0.093 0.000 2.257 94 H HA -0.179 4.376 4.556 -0.003 0.000 0.292 94 H C 1.734 177.056 175.328 -0.011 0.000 1.075 94 H CA 1.907 57.998 56.048 0.072 0.000 1.212 94 H CB 0.008 29.766 29.762 -0.007 0.000 1.354 94 H HN 0.115 nan 8.280 nan 0.000 0.497 95 M N 0.173 119.618 119.600 -0.259 0.000 2.296 95 M HA -0.121 4.357 4.480 -0.003 0.000 0.265 95 M C 2.235 178.412 176.300 -0.204 0.000 1.064 95 M CA 1.333 56.422 55.300 -0.352 0.000 1.109 95 M CB -1.414 31.081 32.600 -0.175 0.000 1.396 95 M HN 0.462 nan 8.290 nan 0.000 0.430 96 H N 0.079 119.068 119.070 -0.136 0.000 2.352 96 H HA -0.164 4.391 4.556 -0.003 0.000 0.299 96 H C 2.153 177.419 175.328 -0.103 0.000 1.097 96 H CA 2.453 58.448 56.048 -0.089 0.000 1.311 96 H CB 0.089 29.831 29.762 -0.033 0.000 1.377 96 H HN 0.520 nan 8.280 nan 0.000 0.504 97 Q N -0.261 119.446 119.800 -0.155 0.000 2.165 97 Q HA -0.070 4.269 4.340 -0.003 0.000 0.197 97 Q C 2.559 178.337 176.000 -0.370 0.000 0.952 97 Q CA 0.617 56.315 55.803 -0.175 0.000 0.848 97 Q CB 0.036 28.831 28.738 0.095 0.000 0.931 97 Q HN 0.419 nan 8.270 nan 0.000 0.470 98 R N 0.394 120.490 120.500 -0.674 0.000 2.091 98 R HA -0.135 4.204 4.340 -0.003 0.000 0.238 98 R C 2.238 178.149 176.300 -0.648 0.000 1.136 98 R CA 1.892 57.272 56.100 -1.200 0.000 0.959 98 R CB -0.303 29.185 30.300 -1.353 0.000 0.856 98 R HN 0.332 nan 8.270 nan 0.000 0.437 99 S N -0.166 115.271 115.700 -0.439 0.000 2.500 99 S HA -0.132 4.337 4.470 -0.003 0.000 0.239 99 S C 1.876 176.348 174.600 -0.213 0.000 0.989 99 S CA 1.079 59.114 58.200 -0.276 0.000 0.951 99 S CB -0.201 62.872 63.200 -0.212 0.000 0.759 99 S HN 0.372 nan 8.310 nan 0.000 0.523 100 M N 1.236 120.691 119.600 -0.240 0.000 2.296 100 M HA 0.013 4.492 4.480 -0.003 0.000 0.265 100 M C 1.765 178.019 176.300 -0.076 0.000 1.064 100 M CA 1.314 56.522 55.300 -0.153 0.000 1.109 100 M CB -0.197 32.318 32.600 -0.142 0.000 1.396 100 M HN 0.482 nan 8.290 nan 0.000 0.430 101 V N -5.068 114.800 119.914 -0.077 0.000 3.432 101 V HA 0.198 4.316 4.120 -0.003 0.000 0.298 101 V C 1.274 177.466 176.094 0.164 0.000 1.464 101 V CA -0.039 62.299 62.300 0.064 0.000 1.046 101 V CB -0.269 31.645 31.823 0.152 0.000 0.887 101 V HN 0.255 nan 8.190 nan 0.000 0.441 102 E N 1.541 121.758 120.200 0.028 0.000 2.110 102 E HA -0.086 4.262 4.350 -0.003 0.000 0.193 102 E C -0.429 176.265 176.600 0.156 0.000 0.988 102 E CA 1.755 58.216 56.400 0.101 0.000 0.804 102 E CB -0.831 28.838 29.700 -0.053 0.000 0.745 102 E HN 0.551 nan 8.360 nan 0.000 0.458 103 P HA -0.213 nan 4.420 nan 0.000 0.217 103 P C 1.108 178.389 177.300 -0.030 0.000 1.158 103 P CA 1.758 64.861 63.100 0.005 0.000 0.887 103 P CB -0.130 31.557 31.700 -0.022 0.000 0.792 104 T N -1.990 112.504 114.554 -0.100 0.000 2.962 104 T HA -0.067 4.281 4.350 -0.003 0.000 0.270 104 T C 0.924 175.343 174.700 -0.468 0.000 1.088 104 T CA 1.048 62.940 62.100 -0.347 0.000 1.127 104 T CB -0.711 67.807 68.868 -0.583 0.000 0.883 104 T HN 0.105 nan 8.240 nan 0.000 0.493 105 F N 1.437 121.395 119.950 0.014 0.000 2.695 105 F HA 0.212 4.738 4.527 -0.003 0.000 0.303 105 F C 1.576 177.418 175.800 0.069 0.000 1.091 105 F CA -0.671 57.354 58.000 0.043 0.000 1.300 105 F CB -0.557 38.467 39.000 0.040 0.000 1.071 105 F HN 0.004 nan 8.300 nan 0.000 0.578 106 T N -1.780 112.857 114.554 0.140 0.000 2.855 106 T HA 0.045 4.393 4.350 -0.003 0.000 0.314 106 T C -1.610 173.075 174.700 -0.025 0.000 1.077 106 T CA -1.291 60.847 62.100 0.064 0.000 1.095 106 T CB 1.066 69.934 68.868 0.000 0.000 0.987 106 T HN -0.146 nan 8.240 nan 0.000 0.546 107 P HA -0.091 nan 4.420 nan 0.000 0.216 107 P C 1.461 178.679 177.300 -0.137 0.000 1.150 107 P CA 1.149 64.055 63.100 -0.323 0.000 0.843 107 P CB 0.080 31.485 31.700 -0.492 0.000 0.787 108 E N 0.048 120.188 120.200 -0.100 0.000 2.047 108 E HA -0.145 4.203 4.350 -0.003 0.000 0.191 108 E C 1.974 178.547 176.600 -0.045 0.000 0.987 108 E CA 1.481 57.843 56.400 -0.063 0.000 0.799 108 E CB -1.058 28.610 29.700 -0.054 0.000 0.752 108 E HN 0.058 nan 8.360 nan 0.000 0.449 109 A N 0.132 122.925 122.820 -0.044 0.000 1.902 109 A HA -0.114 4.204 4.320 -0.003 0.000 0.217 109 A C 2.463 180.027 177.584 -0.033 0.000 1.181 109 A CA 1.558 53.568 52.037 -0.047 0.000 0.623 109 A CB -0.693 18.266 19.000 -0.067 0.000 0.818 109 A HN 0.218 nan 8.150 nan 0.000 0.443 110 V N 0.110 120.016 119.914 -0.013 0.000 2.515 110 V HA -0.235 3.883 4.120 -0.003 0.000 0.250 110 V C 2.401 178.507 176.094 0.020 0.000 1.058 110 V CA 2.172 64.484 62.300 0.020 0.000 1.064 110 V CB -0.606 31.257 31.823 0.066 0.000 0.675 110 V HN 0.522 nan 8.190 nan 0.000 0.461 111 K N 0.200 120.600 120.400 -0.001 0.000 2.097 111 K HA -0.137 4.181 4.320 -0.003 0.000 0.206 111 K C 1.901 178.507 176.600 0.010 0.000 1.049 111 K CA 1.417 57.706 56.287 0.002 0.000 0.933 111 K CB -0.236 32.254 32.500 -0.015 0.000 0.717 111 K HN 0.417 nan 8.250 nan 0.000 0.442 112 N N 0.885 119.586 118.700 0.002 0.000 2.459 112 N HA -0.058 4.680 4.740 -0.003 0.000 0.181 112 N C 1.505 177.030 175.510 0.026 0.000 1.046 112 N CA 0.686 53.739 53.050 0.005 0.000 0.904 112 N CB 0.083 38.563 38.487 -0.012 0.000 0.964 112 N HN 0.158 nan 8.380 nan 0.000 0.444 113 L N 0.343 121.590 121.223 0.039 0.000 2.509 113 L HA -0.012 4.326 4.340 -0.003 0.000 0.222 113 L C 2.207 179.156 176.870 0.132 0.000 1.123 113 L CA 0.221 55.118 54.840 0.095 0.000 0.856 113 L CB -0.007 42.107 42.059 0.092 0.000 0.985 113 L HN 0.021 nan 8.230 nan 0.000 0.456 114 Q N 1.307 121.153 119.800 0.078 0.000 2.096 114 Q HA -0.196 4.142 4.340 -0.003 0.000 0.208 114 Q C -0.692 175.341 176.000 0.055 0.000 0.993 114 Q CA 2.289 58.127 55.803 0.060 0.000 0.862 114 Q CB -1.272 27.491 28.738 0.041 0.000 0.915 114 Q HN 0.237 nan 8.270 nan 0.000 0.416 115 P HA -0.141 nan 4.420 nan 0.000 0.217 115 P C 0.793 178.138 177.300 0.075 0.000 1.150 115 P CA 1.241 64.375 63.100 0.057 0.000 0.832 115 P CB -0.335 31.399 31.700 0.057 0.000 0.787 116 Y N 0.353 120.662 120.300 0.015 0.000 2.242 116 Y HA -0.108 4.440 4.550 -0.003 0.000 0.291 116 Y C 1.972 177.893 175.900 0.035 0.000 1.137 116 Y CA 1.221 59.336 58.100 0.024 0.000 1.181 116 Y CB -0.986 37.487 38.460 0.022 0.000 0.989 116 Y HN -0.181 nan 8.280 nan 0.000 0.527 117 I N 0.213 120.665 120.570 -0.197 0.000 2.286 117 I HA -0.280 3.888 4.170 -0.003 0.000 0.248 117 I C 2.387 178.385 176.117 -0.198 0.000 1.115 117 I CA 1.655 62.797 61.300 -0.263 0.000 1.392 117 I CB -0.431 37.538 38.000 -0.052 0.000 1.065 117 I HN 0.266 nan 8.210 nan 0.000 0.418 118 Q N 1.785 121.524 119.800 -0.102 0.000 2.046 118 Q HA -0.209 4.129 4.340 -0.003 0.000 0.200 118 Q C 2.243 178.195 176.000 -0.080 0.000 0.975 118 Q CA 1.819 57.583 55.803 -0.065 0.000 0.836 118 Q CB -0.190 28.532 28.738 -0.026 0.000 0.896 118 Q HN 0.505 nan 8.270 nan 0.000 0.428 119 R N -1.320 119.128 120.500 -0.086 0.000 2.096 119 R HA -0.046 4.293 4.340 -0.003 0.000 0.235 119 R C 2.057 178.311 176.300 -0.077 0.000 1.127 119 R CA 1.721 57.786 56.100 -0.058 0.000 0.968 119 R CB -1.006 29.287 30.300 -0.013 0.000 0.861 119 R HN 0.097 nan 8.270 nan 0.000 0.440 120 T N 1.252 115.690 114.554 -0.193 0.000 2.708 120 T HA -0.072 4.277 4.350 -0.003 0.000 0.266 120 T C 2.048 176.698 174.700 -0.083 0.000 1.037 120 T CA 1.522 63.527 62.100 -0.159 0.000 1.146 120 T CB -0.191 68.459 68.868 -0.362 0.000 0.865 120 T HN 0.043 nan 8.240 nan 0.000 0.435 121 V N 1.959 121.815 119.914 -0.096 0.000 2.295 121 V HA -0.169 3.949 4.120 -0.003 0.000 0.246 121 V C 2.387 178.512 176.094 0.052 0.000 1.049 121 V CA 1.764 64.061 62.300 -0.004 0.000 1.024 121 V CB -0.592 31.230 31.823 -0.001 0.000 0.648 121 V HN 0.407 nan 8.190 nan 0.000 0.447 122 D N 0.129 120.522 120.400 -0.012 0.000 2.104 122 D HA -0.173 4.465 4.640 -0.003 0.000 0.194 122 D C 1.921 178.213 176.300 -0.013 0.000 0.994 122 D CA 1.575 55.554 54.000 -0.035 0.000 0.830 122 D CB -0.389 40.385 40.800 -0.045 0.000 0.959 122 D HN 0.423 nan 8.370 nan 0.000 0.452 123 D N -0.111 120.300 120.400 0.018 0.000 2.117 123 D HA -0.106 4.532 4.640 -0.003 0.000 0.197 123 D C 2.097 178.441 176.300 0.073 0.000 0.987 123 D CA 0.281 54.312 54.000 0.053 0.000 0.829 123 D CB -0.244 40.614 40.800 0.096 0.000 0.961 123 D HN 0.084 nan 8.370 nan 0.000 0.460 124 L N 0.497 121.768 121.223 0.081 0.000 2.083 124 L HA -0.054 4.284 4.340 -0.003 0.000 0.209 124 L C 2.344 179.303 176.870 0.148 0.000 1.083 124 L CA 1.059 55.962 54.840 0.105 0.000 0.752 124 L CB -0.911 41.184 42.059 0.060 0.000 0.899 124 L HN 0.096 nan 8.230 nan 0.000 0.433 125 L N -1.067 120.219 121.223 0.105 0.000 2.056 125 L HA -0.191 4.148 4.340 -0.003 0.000 0.207 125 L C 2.515 179.373 176.870 -0.019 0.000 1.078 125 L CA 0.993 55.808 54.840 -0.042 0.000 0.749 125 L CB -0.344 41.575 42.059 -0.234 0.000 0.901 125 L HN 0.228 nan 8.230 nan 0.000 0.433 126 E N 0.461 120.645 120.200 -0.028 0.000 2.077 126 E HA -0.254 4.095 4.350 -0.003 0.000 0.193 126 E C 2.136 178.766 176.600 0.049 0.000 0.989 126 E CA 1.548 57.944 56.400 -0.006 0.000 0.800 126 E CB -0.066 29.629 29.700 -0.007 0.000 0.746 126 E HN 0.387 nan 8.360 nan 0.000 0.452 127 Q N -0.690 119.148 119.800 0.063 0.000 2.119 127 Q HA -0.076 4.263 4.340 -0.003 0.000 0.201 127 Q C 2.186 178.230 176.000 0.074 0.000 0.972 127 Q CA 1.632 57.481 55.803 0.076 0.000 0.847 127 Q CB -0.161 28.631 28.738 0.089 0.000 0.903 127 Q HN 0.390 nan 8.270 nan 0.000 0.433 128 M N 0.253 119.890 119.600 0.061 0.000 2.319 128 M HA -0.136 4.342 4.480 -0.003 0.000 0.265 128 M C 1.999 178.306 176.300 0.012 0.000 1.068 128 M CA 1.203 56.512 55.300 0.015 0.000 1.118 128 M CB 0.132 32.682 32.600 -0.083 0.000 1.395 128 M HN -0.043 nan 8.290 nan 0.000 0.435 129 K N 0.427 120.885 120.400 0.098 0.000 2.021 129 K HA -0.192 4.127 4.320 -0.003 0.000 0.205 129 K C 1.898 178.622 176.600 0.207 0.000 1.047 129 K CA 1.743 58.151 56.287 0.202 0.000 0.943 129 K CB -0.369 32.306 32.500 0.290 0.000 0.725 129 K HN 0.622 nan 8.250 nan 0.000 0.439 130 Q N 0.246 120.126 119.800 0.133 0.000 2.364 130 Q HA -0.108 4.230 4.340 -0.003 0.000 0.207 130 Q C 1.690 177.750 176.000 0.100 0.000 0.970 130 Q CA 1.048 56.914 55.803 0.105 0.000 0.888 130 Q CB -0.019 28.764 28.738 0.075 0.000 0.951 130 Q HN 0.077 nan 8.270 nan 0.000 0.469 131 K N 1.138 121.604 120.400 0.110 0.000 2.486 131 K HA 0.009 4.328 4.320 -0.003 0.000 0.194 131 K C 0.629 177.292 176.600 0.105 0.000 1.033 131 K CA 0.793 57.136 56.287 0.094 0.000 1.004 131 K CB -0.416 32.137 32.500 0.089 0.000 0.798 131 K HN 0.419 nan 8.250 nan 0.000 0.495 132 G N 0.456 109.351 108.800 0.159 0.000 2.681 132 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.320 132 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.320 132 G C 0.477 175.384 174.900 0.011 0.000 1.339 132 G CA 0.227 45.406 45.100 0.131 0.000 0.916 132 G HN 0.540 nan 8.290 nan 0.000 0.559 133 C N -3.479 115.723 119.300 -0.164 0.000 3.774 133 C HA 0.808 5.267 4.460 -0.003 0.000 0.290 133 C C 2.222 177.093 174.990 -0.198 0.000 2.291 133 C CA 0.319 59.176 59.018 -0.269 0.000 1.609 133 C CB -0.370 26.993 27.740 -0.628 0.000 3.321 133 C HN 2.052 nan 8.230 nan 0.000 0.449 134 A N 2.181 124.928 122.820 -0.121 0.000 1.948 134 A HA -0.126 4.192 4.320 -0.003 0.000 0.220 134 A C 1.663 179.203 177.584 -0.073 0.000 1.177 134 A CA 1.992 53.978 52.037 -0.085 0.000 0.636 134 A CB -0.435 18.538 19.000 -0.044 0.000 0.815 134 A HN 0.700 nan 8.150 nan 0.000 0.449 135 N N -0.110 118.551 118.700 -0.065 0.000 2.320 135 N HA 0.364 5.102 4.740 -0.003 0.000 0.237 135 N C 0.382 175.854 175.510 -0.062 0.000 1.129 135 N CA 1.004 54.023 53.050 -0.052 0.000 0.854 135 N CB 0.609 39.076 38.487 -0.034 0.000 1.083 135 N HN 0.638 nan 8.380 nan 0.000 0.504 136 G N 1.145 109.891 108.800 -0.091 0.000 2.355 136 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.619 136 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.619 136 G C -3.276 171.542 174.900 -0.136 0.000 1.337 136 G CA -1.027 44.014 45.100 -0.098 0.000 0.993 136 G HN -0.102 nan 8.290 nan 0.000 0.599 137 P HA 0.509 nan 4.420 nan 0.000 0.274 137 P C 0.309 177.551 177.300 -0.096 0.000 1.246 137 P CA -0.038 62.973 63.100 -0.149 0.000 0.795 137 P CB 1.355 32.989 31.700 -0.110 0.000 1.006 138 V N -2.797 117.076 119.914 -0.069 0.000 2.919 138 V HA 0.526 4.644 4.120 -0.003 0.000 0.316 138 V C -0.315 175.781 176.094 0.003 0.000 1.077 138 V CA -1.013 61.283 62.300 -0.007 0.000 0.977 138 V CB 1.560 33.419 31.823 0.059 0.000 1.039 138 V HN 0.378 nan 8.190 nan 0.000 0.441 139 D N 1.833 122.237 120.400 0.008 0.000 2.393 139 D HA 0.201 4.839 4.640 -0.003 0.000 0.232 139 D C 0.782 177.097 176.300 0.024 0.000 1.192 139 D CA -0.113 53.891 54.000 0.006 0.000 0.882 139 D CB 1.086 41.886 40.800 0.000 0.000 1.038 139 D HN 0.720 nan 8.370 nan 0.000 0.499 140 L N 4.144 125.384 121.223 0.028 0.000 2.129 140 L HA -0.184 4.154 4.340 -0.003 0.000 0.212 140 L C 1.594 178.518 176.870 0.089 0.000 1.087 140 L CA 1.267 56.141 54.840 0.056 0.000 0.757 140 L CB 0.092 42.179 42.059 0.046 0.000 0.896 140 L HN 0.357 nan 8.230 nan 0.000 0.434 141 V N -0.131 119.810 119.914 0.046 0.000 2.244 141 V HA -0.302 3.816 4.120 -0.003 0.000 0.244 141 V C 2.568 178.668 176.094 0.011 0.000 1.042 141 V CA 2.210 64.526 62.300 0.027 0.000 1.006 141 V CB -0.668 31.157 31.823 0.004 0.000 0.641 141 V HN 0.471 nan 8.190 nan 0.000 0.446 142 K N -0.125 120.280 120.400 0.008 0.000 2.063 142 K HA -0.209 4.109 4.320 -0.003 0.000 0.208 142 K C 2.018 178.621 176.600 0.005 0.000 1.048 142 K CA 1.671 57.958 56.287 0.001 0.000 0.928 142 K CB -0.066 32.437 32.500 0.005 0.000 0.713 142 K HN 0.443 nan 8.250 nan 0.000 0.442 143 E N -1.141 119.079 120.200 0.033 0.000 2.371 143 E HA -0.080 4.269 4.350 -0.003 0.000 0.194 143 E C 1.122 177.789 176.600 0.111 0.000 1.012 143 E CA 0.645 57.076 56.400 0.052 0.000 0.860 143 E CB 0.166 29.901 29.700 0.057 0.000 0.811 143 E HN 0.315 nan 8.360 nan 0.000 0.502 144 F N -0.281 119.608 119.950 -0.102 0.000 1.868 144 F HA 0.341 4.867 4.527 -0.003 0.000 0.245 144 F C 1.924 177.647 175.800 -0.127 0.000 1.114 144 F CA 0.696 58.620 58.000 -0.128 0.000 1.261 144 F CB -0.521 38.408 39.000 -0.119 0.000 1.620 144 F HN -0.122 nan 8.300 nan 0.000 0.567 145 A N 0.899 123.652 122.820 -0.113 0.000 1.940 145 A HA -0.131 4.187 4.320 -0.003 0.000 0.219 145 A C 1.949 179.418 177.584 -0.192 0.000 1.176 145 A CA 2.124 54.050 52.037 -0.185 0.000 0.631 145 A CB -1.063 17.935 19.000 -0.004 0.000 0.814 145 A HN 0.517 nan 8.150 nan 0.000 0.446 146 L N 0.497 121.636 121.223 -0.140 0.000 2.049 146 L HA 0.044 4.382 4.340 -0.003 0.000 0.203 146 L C -0.737 176.032 176.870 -0.168 0.000 1.074 146 L CA 2.137 56.909 54.840 -0.115 0.000 0.749 146 L CB -1.065 40.956 42.059 -0.064 0.000 0.907 146 L HN 0.186 nan 8.230 nan 0.000 0.439 147 P HA -0.109 nan 4.420 nan 0.000 0.220 147 P C 2.008 178.986 177.300 -0.536 0.000 1.148 147 P CA 1.262 64.069 63.100 -0.490 0.000 0.803 147 P CB -0.004 31.250 31.700 -0.744 0.000 0.782 148 V N 2.630 122.248 119.914 -0.492 0.000 2.220 148 V HA -0.148 3.970 4.120 -0.003 0.000 0.246 148 V C 0.032 176.009 176.094 -0.194 0.000 1.049 148 V CA 3.222 65.269 62.300 -0.421 0.000 1.003 148 V CB -2.450 29.008 31.823 -0.608 0.000 0.634 148 V HN 0.199 nan 8.190 nan 0.000 0.444 149 P HA -0.068 nan 4.420 nan 0.000 0.217 149 P C 1.846 179.146 177.300 -0.001 0.000 1.151 149 P CA 1.590 64.660 63.100 -0.050 0.000 0.828 149 P CB -0.062 31.608 31.700 -0.050 0.000 0.788 150 S N -0.504 115.201 115.700 0.008 0.000 2.348 150 S HA -0.168 4.300 4.470 -0.003 0.000 0.221 150 S C 2.068 176.867 174.600 0.330 0.000 1.033 150 S CA 1.187 59.445 58.200 0.098 0.000 1.010 150 S CB -1.474 61.838 63.200 0.187 0.000 0.891 150 S HN 0.252 nan 8.310 nan 0.000 0.442 151 Y N 1.194 121.553 120.300 0.099 0.000 2.207 151 Y HA -0.122 4.427 4.550 -0.003 0.000 0.287 151 Y C 2.303 178.326 175.900 0.204 0.000 1.156 151 Y CA 0.610 58.801 58.100 0.151 0.000 1.182 151 Y CB -0.333 38.176 38.460 0.081 0.000 0.979 151 Y HN 0.205 nan 8.280 nan 0.000 0.521 152 I N -0.811 119.951 120.570 0.320 0.000 2.163 152 I HA -0.300 3.868 4.170 -0.003 0.000 0.240 152 I C 2.293 178.558 176.117 0.248 0.000 1.081 152 I CA 1.090 62.584 61.300 0.323 0.000 1.353 152 I CB -0.278 37.843 38.000 0.202 0.000 1.054 152 I HN 0.198 nan 8.210 nan 0.000 0.407 153 I N 0.175 120.830 120.570 0.142 0.000 2.252 153 I HA -0.304 3.864 4.170 -0.003 0.000 0.245 153 I C 2.307 178.483 176.117 0.098 0.000 1.102 153 I CA 1.702 63.053 61.300 0.084 0.000 1.385 153 I CB -0.487 37.501 38.000 -0.019 0.000 1.064 153 I HN 0.135 nan 8.210 nan 0.000 0.414 154 Y N 0.188 120.549 120.300 0.102 0.000 2.128 154 Y HA -0.304 4.244 4.550 -0.003 0.000 0.284 154 Y C 2.600 178.542 175.900 0.070 0.000 1.154 154 Y CA 1.829 59.970 58.100 0.069 0.000 1.149 154 Y CB -0.574 37.898 38.460 0.020 0.000 0.976 154 Y HN 0.128 nan 8.280 nan 0.000 0.505 155 T N 0.614 115.324 114.554 0.260 0.000 2.746 155 T HA -0.188 4.161 4.350 -0.003 0.000 0.267 155 T C 1.921 176.660 174.700 0.064 0.000 1.039 155 T CA 1.263 63.456 62.100 0.156 0.000 1.142 155 T CB -0.477 68.513 68.868 0.202 0.000 0.866 155 T HN 0.246 nan 8.240 nan 0.000 0.444 156 L N 0.310 121.569 121.223 0.060 0.000 2.083 156 L HA -0.033 4.305 4.340 -0.003 0.000 0.209 156 L C 2.405 179.294 176.870 0.031 0.000 1.083 156 L CA 1.058 55.891 54.840 -0.012 0.000 0.752 156 L CB -0.514 41.530 42.059 -0.024 0.000 0.899 156 L HN 0.279 nan 8.230 nan 0.000 0.433 157 L N -0.842 120.444 121.223 0.105 0.000 2.141 157 L HA -0.066 4.272 4.340 -0.003 0.000 0.209 157 L C 1.589 178.530 176.870 0.119 0.000 1.094 157 L CA 1.265 56.185 54.840 0.133 0.000 0.763 157 L CB -0.352 41.825 42.059 0.196 0.000 0.908 157 L HN 0.513 nan 8.230 nan 0.000 0.437 158 G N -1.576 107.296 108.800 0.121 0.000 2.370 158 G HA2 -0.163 3.796 3.960 -0.003 0.000 0.174 158 G HA3 -0.163 3.796 3.960 -0.003 0.000 0.174 158 G C 0.055 175.027 174.900 0.121 0.000 1.002 158 G CA -0.318 44.839 45.100 0.095 0.000 0.730 158 G HN -0.024 nan 8.290 nan 0.000 0.497 159 V N 3.758 123.770 119.914 0.165 0.000 2.599 159 V HA 0.314 4.432 4.120 -0.003 0.000 0.300 159 V C -0.928 175.219 176.094 0.088 0.000 1.034 159 V CA -0.538 61.851 62.300 0.148 0.000 1.115 159 V CB 0.905 32.759 31.823 0.052 0.000 0.934 159 V HN 0.303 nan 8.190 nan 0.000 0.485 160 P HA 0.046 nan 4.420 nan 0.000 0.271 160 P C 0.679 178.015 177.300 0.060 0.000 1.218 160 P CA -0.273 62.880 63.100 0.088 0.000 0.780 160 P CB 0.652 32.405 31.700 0.087 0.000 0.901 161 F N 3.570 123.500 119.950 -0.034 0.000 2.115 161 F HA -0.274 4.252 4.527 -0.003 0.000 0.300 161 F C 1.743 177.486 175.800 -0.096 0.000 1.092 161 F CA 2.059 60.019 58.000 -0.067 0.000 1.245 161 F CB -0.770 38.213 39.000 -0.028 0.000 0.995 161 F HN 0.348 nan 8.300 nan 0.000 0.481 162 N N -0.375 118.328 118.700 0.004 0.000 2.453 162 N HA -0.147 4.592 4.740 -0.003 0.000 0.183 162 N C 0.669 176.076 175.510 -0.172 0.000 1.041 162 N CA 1.027 54.028 53.050 -0.081 0.000 0.900 162 N CB -0.085 38.430 38.487 0.045 0.000 0.961 162 N HN 0.290 nan 8.380 nan 0.000 0.443 163 D N -0.091 120.203 120.400 -0.177 0.000 2.360 163 D HA 0.076 4.715 4.640 -0.003 0.000 0.210 163 D C 1.718 177.814 176.300 -0.341 0.000 1.047 163 D CA 0.039 53.925 54.000 -0.189 0.000 0.854 163 D CB 0.162 40.891 40.800 -0.118 0.000 0.936 163 D HN 0.242 nan 8.370 nan 0.000 0.514 164 L N 0.751 121.684 121.223 -0.482 0.000 2.012 164 L HA -0.196 4.142 4.340 -0.003 0.000 0.210 164 L C 2.482 179.085 176.870 -0.446 0.000 1.073 164 L CA 1.453 55.914 54.840 -0.632 0.000 0.748 164 L CB -0.323 41.096 42.059 -1.067 0.000 0.891 164 L HN 0.048 nan 8.230 nan 0.000 0.431 165 E N -0.453 119.543 120.200 -0.340 0.000 2.051 165 E HA -0.301 4.047 4.350 -0.003 0.000 0.192 165 E C 2.228 178.818 176.600 -0.018 0.000 0.991 165 E CA 1.551 57.915 56.400 -0.059 0.000 0.799 165 E CB -0.246 29.443 29.700 -0.019 0.000 0.748 165 E HN 0.442 nan 8.360 nan 0.000 0.449 166 Y N 0.311 120.517 120.300 -0.158 0.000 2.200 166 Y HA -0.153 4.395 4.550 -0.003 0.000 0.290 166 Y C 1.847 177.653 175.900 -0.157 0.000 1.137 166 Y CA 1.124 59.146 58.100 -0.130 0.000 1.163 166 Y CB -0.169 38.208 38.460 -0.138 0.000 0.988 166 Y HN 0.110 nan 8.280 nan 0.000 0.518 167 L N -0.200 120.825 121.223 -0.330 0.000 2.141 167 L HA -0.168 4.170 4.340 -0.003 0.000 0.209 167 L C 2.410 179.178 176.870 -0.170 0.000 1.094 167 L CA 2.092 56.644 54.840 -0.481 0.000 0.763 167 L CB -1.541 39.920 42.059 -0.998 0.000 0.908 167 L HN 0.230 nan 8.230 nan 0.000 0.437 168 T N -1.211 113.330 114.554 -0.022 0.000 2.746 168 T HA -0.251 4.098 4.350 -0.003 0.000 0.267 168 T C 1.800 176.522 174.700 0.037 0.000 1.039 168 T CA 1.505 63.721 62.100 0.194 0.000 1.142 168 T CB -0.020 69.012 68.868 0.273 0.000 0.866 168 T HN 0.428 nan 8.240 nan 0.000 0.444 169 Q N 0.251 120.006 119.800 -0.076 0.000 2.046 169 Q HA -0.173 4.166 4.340 -0.003 0.000 0.200 169 Q C 2.307 178.210 176.000 -0.160 0.000 0.975 169 Q CA 1.142 56.875 55.803 -0.116 0.000 0.836 169 Q CB -0.036 28.611 28.738 -0.152 0.000 0.896 169 Q HN 0.346 nan 8.270 nan 0.000 0.428 170 Q N 0.674 120.300 119.800 -0.289 0.000 2.084 170 Q HA -0.160 4.178 4.340 -0.003 0.000 0.202 170 Q C 1.742 177.699 176.000 -0.071 0.000 0.978 170 Q CA 1.585 57.249 55.803 -0.231 0.000 0.844 170 Q CB -0.753 27.776 28.738 -0.348 0.000 0.898 170 Q HN 0.576 nan 8.270 nan 0.000 0.426 171 N N 0.183 118.878 118.700 -0.007 0.000 2.166 171 N HA -0.140 4.599 4.740 -0.003 0.000 0.186 171 N C 1.603 177.108 175.510 -0.008 0.000 1.019 171 N CA 1.121 54.189 53.050 0.030 0.000 0.856 171 N CB 0.144 38.672 38.487 0.067 0.000 0.993 171 N HN 0.194 nan 8.380 nan 0.000 0.426 172 A N 1.211 124.022 122.820 -0.016 0.000 1.930 172 A HA -0.045 4.273 4.320 -0.003 0.000 0.217 172 A C 2.158 179.729 177.584 -0.022 0.000 1.175 172 A CA 0.669 52.693 52.037 -0.022 0.000 0.627 172 A CB -0.496 18.491 19.000 -0.021 0.000 0.815 172 A HN 0.346 nan 8.150 nan 0.000 0.443 173 I N -0.706 119.847 120.570 -0.027 0.000 2.361 173 I HA -0.268 3.900 4.170 -0.003 0.000 0.251 173 I C 2.659 178.772 176.117 -0.006 0.000 1.133 173 I CA 1.000 62.288 61.300 -0.020 0.000 1.413 173 I CB -0.261 37.723 38.000 -0.027 0.000 1.073 173 I HN 0.308 nan 8.210 nan 0.000 0.424 174 R N 0.215 120.716 120.500 0.001 0.000 2.096 174 R HA -0.173 4.166 4.340 -0.003 0.000 0.240 174 R C 2.031 178.331 176.300 0.000 0.000 1.139 174 R CA 2.131 58.239 56.100 0.014 0.000 0.952 174 R CB -0.628 29.686 30.300 0.024 0.000 0.854 174 R HN 0.475 nan 8.270 nan 0.000 0.436 175 T N -2.268 112.278 114.554 -0.012 0.000 3.054 175 T HA 0.149 4.498 4.350 -0.003 0.000 0.255 175 T C 0.369 175.060 174.700 -0.016 0.000 1.035 175 T CA -0.529 61.560 62.100 -0.018 0.000 0.941 175 T CB 0.019 68.871 68.868 -0.028 0.000 1.026 175 T HN -0.071 nan 8.240 nan 0.000 0.533 176 N N 2.187 120.879 118.700 -0.014 0.000 2.468 176 N HA 0.252 4.990 4.740 -0.003 0.000 0.265 176 N C 1.551 177.055 175.510 -0.010 0.000 1.199 176 N CA 0.355 53.397 53.050 -0.012 0.000 0.928 176 N CB 1.168 39.648 38.487 -0.012 0.000 1.059 176 N HN 0.413 nan 8.380 nan 0.000 0.467 177 G N 1.144 109.938 108.800 -0.010 0.000 2.462 177 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.220 177 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.220 177 G C 1.408 176.304 174.900 -0.007 0.000 1.121 177 G CA 1.161 46.256 45.100 -0.009 0.000 0.758 177 G HN 0.608 nan 8.290 nan 0.000 0.559 178 S N 0.047 115.743 115.700 -0.006 0.000 2.453 178 S HA 0.120 4.589 4.470 -0.003 0.000 0.231 178 S C 1.330 175.928 174.600 -0.004 0.000 1.005 178 S CA 0.483 58.680 58.200 -0.005 0.000 0.949 178 S CB -0.111 63.086 63.200 -0.005 0.000 0.774 178 S HN 0.140 nan 8.310 nan 0.000 0.510 179 S N 2.924 118.622 115.700 -0.004 0.000 2.568 179 S HA 0.351 4.819 4.470 -0.003 0.000 0.282 179 S C 0.643 175.243 174.600 -0.001 0.000 1.338 179 S CA -0.077 58.122 58.200 -0.002 0.000 1.045 179 S CB 0.774 63.972 63.200 -0.002 0.000 0.873 179 S HN 0.738 nan 8.310 nan 0.000 0.516 180 T N -0.439 114.115 114.554 0.001 0.000 2.849 180 T HA 0.546 4.895 4.350 -0.003 0.000 0.284 180 T C 1.430 176.131 174.700 0.003 0.000 1.004 180 T CA -0.435 61.666 62.100 0.002 0.000 1.021 180 T CB 0.862 69.733 68.868 0.004 0.000 1.013 180 T HN 0.543 nan 8.240 nan 0.000 0.527 181 A N 0.943 123.764 122.820 0.002 0.000 1.940 181 A HA -0.089 4.230 4.320 -0.003 0.000 0.219 181 A C 2.596 180.185 177.584 0.007 0.000 1.176 181 A CA 1.206 53.244 52.037 0.003 0.000 0.631 181 A CB -0.748 18.252 19.000 0.001 0.000 0.814 181 A HN 0.859 nan 8.150 nan 0.000 0.446 182 R N -0.434 120.071 120.500 0.008 0.000 2.070 182 R HA -0.150 4.189 4.340 -0.003 0.000 0.233 182 R C 2.136 178.444 176.300 0.013 0.000 1.137 182 R CA 1.852 57.958 56.100 0.010 0.000 0.945 182 R CB -0.447 29.859 30.300 0.010 0.000 0.845 182 R HN 0.731 nan 8.270 nan 0.000 0.430 183 E N 0.087 120.294 120.200 0.012 0.000 2.118 183 E HA -0.185 4.163 4.350 -0.003 0.000 0.195 183 E C 1.958 178.567 176.600 0.015 0.000 0.992 183 E CA 1.265 57.673 56.400 0.013 0.000 0.804 183 E CB -0.127 29.579 29.700 0.009 0.000 0.741 183 E HN 0.353 nan 8.360 nan 0.000 0.458 184 A N 1.374 124.203 122.820 0.014 0.000 1.877 184 A HA -0.211 4.107 4.320 -0.003 0.000 0.216 184 A C 2.366 179.970 177.584 0.032 0.000 1.186 184 A CA 1.990 54.039 52.037 0.020 0.000 0.620 184 A CB -0.635 18.374 19.000 0.014 0.000 0.822 184 A HN 0.332 nan 8.150 nan 0.000 0.443 185 S N 0.227 115.942 115.700 0.026 0.000 2.383 185 S HA 0.094 4.562 4.470 -0.003 0.000 0.227 185 S C 2.102 176.718 174.600 0.028 0.000 1.026 185 S CA 1.154 59.370 58.200 0.028 0.000 0.981 185 S CB -0.658 62.553 63.200 0.017 0.000 0.818 185 S HN 0.847 nan 8.310 nan 0.000 0.472 186 A N 2.343 125.179 122.820 0.026 0.000 1.877 186 A HA 0.245 4.563 4.320 -0.003 0.000 0.216 186 A C 2.535 180.142 177.584 0.039 0.000 1.186 186 A CA 1.801 53.855 52.037 0.029 0.000 0.620 186 A CB -1.476 17.541 19.000 0.028 0.000 0.822 186 A HN 0.795 nan 8.150 nan 0.000 0.443 187 A N -0.079 122.764 122.820 0.039 0.000 1.933 187 A HA -0.205 4.113 4.320 -0.003 0.000 0.218 187 A C 1.948 179.581 177.584 0.081 0.000 1.175 187 A CA 2.033 54.096 52.037 0.043 0.000 0.628 187 A CB -0.802 18.212 19.000 0.022 0.000 0.814 187 A HN 0.649 nan 8.150 nan 0.000 0.444 188 N N -1.085 117.670 118.700 0.092 0.000 2.043 188 N HA -0.217 4.521 4.740 -0.003 0.000 0.193 188 N C 1.998 177.523 175.510 0.025 0.000 1.037 188 N CA 1.763 54.894 53.050 0.135 0.000 0.851 188 N CB -0.189 38.370 38.487 0.120 0.000 1.027 188 N HN 0.317 nan 8.380 nan 0.000 0.422 189 Q N 0.939 120.736 119.800 -0.004 0.000 2.124 189 Q HA -0.157 4.181 4.340 -0.003 0.000 0.202 189 Q C 1.745 177.747 176.000 0.002 0.000 0.977 189 Q CA 1.410 57.192 55.803 -0.036 0.000 0.850 189 Q CB -0.410 28.319 28.738 -0.015 0.000 0.901 189 Q HN 0.556 nan 8.270 nan 0.000 0.429 190 E N -0.578 119.652 120.200 0.050 0.000 2.051 190 E HA -0.171 4.178 4.350 -0.003 0.000 0.192 190 E C 1.957 178.639 176.600 0.137 0.000 0.991 190 E CA 1.066 57.523 56.400 0.094 0.000 0.799 190 E CB -0.137 29.627 29.700 0.107 0.000 0.748 190 E HN 0.374 nan 8.360 nan 0.000 0.449 191 L N 0.533 121.843 121.223 0.144 0.000 2.083 191 L HA -0.185 4.154 4.340 -0.003 0.000 0.209 191 L C 2.633 179.626 176.870 0.204 0.000 1.083 191 L CA 0.760 55.735 54.840 0.226 0.000 0.752 191 L CB -0.343 41.931 42.059 0.359 0.000 0.899 191 L HN 0.259 nan 8.230 nan 0.000 0.433 192 L N -0.535 120.689 121.223 0.002 0.000 2.056 192 L HA -0.222 4.116 4.340 -0.003 0.000 0.207 192 L C 2.238 179.110 176.870 0.004 0.000 1.078 192 L CA 1.074 55.837 54.840 -0.128 0.000 0.749 192 L CB -0.521 41.336 42.059 -0.338 0.000 0.901 192 L HN 0.252 nan 8.230 nan 0.000 0.433 193 D N -0.940 119.482 120.400 0.036 0.000 2.117 193 D HA -0.247 4.391 4.640 -0.003 0.000 0.197 193 D C 1.894 178.246 176.300 0.087 0.000 0.987 193 D CA 1.279 55.308 54.000 0.048 0.000 0.829 193 D CB -0.201 40.632 40.800 0.056 0.000 0.961 193 D HN 0.306 nan 8.370 nan 0.000 0.460 194 Y N 1.033 121.356 120.300 0.037 0.000 2.181 194 Y HA -0.126 4.422 4.550 -0.003 0.000 0.288 194 Y C 2.137 178.070 175.900 0.055 0.000 1.146 194 Y CA 1.250 59.379 58.100 0.049 0.000 1.164 194 Y CB -0.162 38.339 38.460 0.069 0.000 0.982 194 Y HN -0.072 nan 8.280 nan 0.000 0.515 195 L N -0.579 120.798 121.223 0.257 0.000 2.141 195 L HA -0.165 4.174 4.340 -0.003 0.000 0.209 195 L C 2.741 179.641 176.870 0.049 0.000 1.094 195 L CA 0.852 55.805 54.840 0.188 0.000 0.763 195 L CB -0.850 41.352 42.059 0.238 0.000 0.908 195 L HN 0.326 nan 8.230 nan 0.000 0.437 196 A N 0.371 123.202 122.820 0.020 0.000 1.902 196 A HA -0.186 4.133 4.320 -0.003 0.000 0.217 196 A C 2.146 179.702 177.584 -0.047 0.000 1.181 196 A CA 1.378 53.409 52.037 -0.010 0.000 0.623 196 A CB -0.429 18.563 19.000 -0.014 0.000 0.818 196 A HN 0.241 nan 8.150 nan 0.000 0.443 197 I N -0.215 120.295 120.570 -0.100 0.000 2.315 197 I HA -0.169 3.999 4.170 -0.003 0.000 0.248 197 I C 2.454 178.478 176.117 -0.155 0.000 1.117 197 I CA 0.940 62.154 61.300 -0.144 0.000 1.404 197 I CB -1.216 36.651 38.000 -0.221 0.000 1.071 197 I HN 0.308 nan 8.210 nan 0.000 0.419 198 L N -0.210 120.900 121.223 -0.189 0.000 2.046 198 L HA -0.210 4.128 4.340 -0.003 0.000 0.208 198 L C 2.593 179.438 176.870 -0.042 0.000 1.077 198 L CA 1.023 55.790 54.840 -0.121 0.000 0.747 198 L CB -0.173 41.852 42.059 -0.057 0.000 0.896 198 L HN 0.029 nan 8.230 nan 0.000 0.432 199 V N -0.436 119.466 119.914 -0.020 0.000 2.307 199 V HA -0.236 3.883 4.120 -0.003 0.000 0.245 199 V C 2.484 178.571 176.094 -0.012 0.000 1.045 199 V CA 1.543 63.843 62.300 0.000 0.000 1.024 199 V CB -0.394 31.438 31.823 0.015 0.000 0.651 199 V HN 0.439 nan 8.190 nan 0.000 0.449 200 E N -0.208 119.977 120.200 -0.026 0.000 2.085 200 E HA -0.277 4.071 4.350 -0.003 0.000 0.194 200 E C 2.221 178.805 176.600 -0.027 0.000 0.994 200 E CA 1.469 57.854 56.400 -0.026 0.000 0.801 200 E CB -0.272 29.408 29.700 -0.034 0.000 0.743 200 E HN 0.669 nan 8.360 nan 0.000 0.453 201 Q N 0.094 119.870 119.800 -0.040 0.000 2.020 201 Q HA -0.118 4.220 4.340 -0.003 0.000 0.202 201 Q C 2.183 178.170 176.000 -0.022 0.000 0.982 201 Q CA 1.042 56.823 55.803 -0.036 0.000 0.838 201 Q CB 0.007 28.714 28.738 -0.052 0.000 0.899 201 Q HN 0.026 nan 8.270 nan 0.000 0.423 202 R N 0.425 120.916 120.500 -0.016 0.000 2.189 202 R HA -0.045 4.294 4.340 -0.003 0.000 0.223 202 R C 2.078 178.375 176.300 -0.004 0.000 1.092 202 R CA 0.731 56.827 56.100 -0.006 0.000 0.989 202 R CB -0.615 29.687 30.300 0.004 0.000 0.876 202 R HN 0.339 nan 8.270 nan 0.000 0.457 203 L N -0.073 121.147 121.223 -0.005 0.000 2.217 203 L HA -0.107 4.232 4.340 -0.003 0.000 0.211 203 L C 2.049 178.916 176.870 -0.006 0.000 1.107 203 L CA 0.729 55.567 54.840 -0.003 0.000 0.783 203 L CB -0.080 41.977 42.059 -0.003 0.000 0.919 203 L HN -0.069 nan 8.230 nan 0.000 0.442 204 V N -1.390 118.519 119.914 -0.009 0.000 2.426 204 V HA -0.054 4.064 4.120 -0.003 0.000 0.242 204 V C 0.730 176.819 176.094 -0.009 0.000 1.036 204 V CA 0.869 63.164 62.300 -0.009 0.000 1.044 204 V CB -0.017 31.799 31.823 -0.012 0.000 0.688 204 V HN 0.220 nan 8.190 nan 0.000 0.462 205 E N 1.241 121.435 120.200 -0.009 0.000 2.873 205 E HA 0.301 4.649 4.350 -0.003 0.000 0.232 205 E C -2.742 173.854 176.600 -0.007 0.000 1.123 205 E CA -2.903 53.492 56.400 -0.008 0.000 0.809 205 E CB 0.932 30.626 29.700 -0.009 0.000 1.366 205 E HN 0.255 nan 8.360 nan 0.000 0.400 206 P HA 0.102 nan 4.420 nan 0.000 0.269 206 P C -0.399 176.897 177.300 -0.006 0.000 1.209 206 P CA -0.140 62.957 63.100 -0.005 0.000 0.776 206 P CB 1.120 32.817 31.700 -0.005 0.000 0.876 207 K N 0.860 121.257 120.400 -0.005 0.000 2.208 207 K HA 0.317 4.635 4.320 -0.003 0.000 0.240 207 K C -0.245 176.346 176.600 -0.014 0.000 1.088 207 K CA -0.679 55.603 56.287 -0.009 0.000 0.902 207 K CB 0.463 32.960 32.500 -0.004 0.000 1.355 207 K HN 0.363 nan 8.250 nan 0.000 0.526 208 D N 2.427 122.814 120.400 -0.021 0.000 2.563 208 D HA 0.141 4.780 4.640 -0.003 0.000 0.222 208 D C -1.167 175.110 176.300 -0.039 0.000 1.145 208 D CA 0.095 54.075 54.000 -0.033 0.000 1.001 208 D CB -0.183 40.591 40.800 -0.044 0.000 1.049 208 D HN 0.409 nan 8.370 nan 0.000 0.515 209 D N -0.627 119.758 120.400 -0.025 0.000 2.643 209 D HA 0.172 4.810 4.640 -0.003 0.000 0.283 209 D C 1.341 177.638 176.300 -0.004 0.000 1.242 209 D CA -0.688 53.300 54.000 -0.019 0.000 0.863 209 D CB 0.558 41.363 40.800 0.007 0.000 1.382 209 D HN -0.038 nan 8.370 nan 0.000 0.444 210 I N -0.070 120.506 120.570 0.009 0.000 2.163 210 I HA -0.199 3.970 4.170 -0.003 0.000 0.243 210 I C 2.088 178.238 176.117 0.054 0.000 1.085 210 I CA 1.032 62.353 61.300 0.035 0.000 1.347 210 I CB -0.340 37.707 38.000 0.077 0.000 1.044 210 I HN 0.401 nan 8.210 nan 0.000 0.408 211 I N 0.207 120.816 120.570 0.066 0.000 2.208 211 I HA -0.300 3.869 4.170 -0.003 0.000 0.245 211 I C 2.636 178.777 176.117 0.040 0.000 1.097 211 I CA 1.346 62.686 61.300 0.066 0.000 1.363 211 I CB -0.246 37.800 38.000 0.077 0.000 1.051 211 I HN 0.154 nan 8.210 nan 0.000 0.413 212 S N 0.425 116.141 115.700 0.027 0.000 2.368 212 S HA -0.181 4.287 4.470 -0.003 0.000 0.225 212 S C 1.923 176.529 174.600 0.009 0.000 1.030 212 S CA 1.231 59.439 58.200 0.013 0.000 0.999 212 S CB -0.176 63.027 63.200 0.004 0.000 0.844 212 S HN 0.378 nan 8.310 nan 0.000 0.459 213 K N 0.946 121.350 120.400 0.007 0.000 2.063 213 K HA -0.027 4.292 4.320 -0.003 0.000 0.208 213 K C 2.041 178.645 176.600 0.007 0.000 1.048 213 K CA 1.003 57.290 56.287 0.001 0.000 0.928 213 K CB -0.393 32.105 32.500 -0.003 0.000 0.713 213 K HN 0.292 nan 8.250 nan 0.000 0.442 214 L N 0.559 121.794 121.223 0.020 0.000 2.046 214 L HA -0.252 4.086 4.340 -0.003 0.000 0.208 214 L C 2.669 179.550 176.870 0.018 0.000 1.077 214 L CA 1.035 55.889 54.840 0.024 0.000 0.747 214 L CB -0.470 41.617 42.059 0.046 0.000 0.896 214 L HN 0.334 nan 8.230 nan 0.000 0.432 215 C N -0.926 118.386 119.300 0.019 0.000 2.436 215 C HA -0.165 4.294 4.460 -0.003 0.000 0.277 215 C C 2.936 177.931 174.990 0.008 0.000 1.241 215 C CA 1.413 60.440 59.018 0.014 0.000 1.721 215 C CB -0.852 26.895 27.740 0.012 0.000 2.043 215 C HN 0.514 nan 8.230 nan 0.000 0.472 216 T N 0.693 115.249 114.554 0.004 0.000 2.737 216 T HA -0.138 4.210 4.350 -0.003 0.000 0.265 216 T C 1.588 176.287 174.700 -0.002 0.000 1.038 216 T CA 1.541 63.641 62.100 -0.000 0.000 1.144 216 T CB -0.275 68.591 68.868 -0.003 0.000 0.866 216 T HN 0.665 nan 8.240 nan 0.000 0.434 217 E N 0.210 120.408 120.200 -0.004 0.000 2.318 217 E HA 0.017 4.365 4.350 -0.003 0.000 0.193 217 E C 2.234 178.829 176.600 -0.008 0.000 0.998 217 E CA 0.536 56.931 56.400 -0.009 0.000 0.859 217 E CB 0.193 29.883 29.700 -0.017 0.000 0.812 217 E HN 0.364 nan 8.360 nan 0.000 0.492 218 Q N -0.491 119.307 119.800 -0.003 0.000 2.534 218 Q HA 0.098 4.436 4.340 -0.003 0.000 0.252 218 Q C 2.341 178.349 176.000 0.013 0.000 0.850 218 Q CA 0.422 56.226 55.803 0.001 0.000 0.974 218 Q CB 0.281 29.015 28.738 -0.007 0.000 1.205 218 Q HN 0.124 nan 8.270 nan 0.000 0.593 219 V N 2.183 122.105 119.914 0.015 0.000 2.283 219 V HA -0.161 3.958 4.120 -0.003 0.000 0.243 219 V C 2.274 178.376 176.094 0.013 0.000 1.039 219 V CA 1.668 63.978 62.300 0.017 0.000 1.016 219 V CB -0.435 31.398 31.823 0.017 0.000 0.650 219 V HN 0.249 nan 8.190 nan 0.000 0.449 220 K N 0.188 120.594 120.400 0.009 0.000 2.032 220 K HA -0.152 4.166 4.320 -0.003 0.000 0.209 220 K C 0.121 176.726 176.600 0.008 0.000 1.048 220 K CA 1.931 58.222 56.287 0.007 0.000 0.927 220 K CB -1.379 31.123 32.500 0.004 0.000 0.712 220 K HN 0.457 nan 8.250 nan 0.000 0.441 221 P HA -0.020 nan 4.420 nan 0.000 0.226 221 P C 0.400 177.710 177.300 0.016 0.000 1.153 221 P CA 1.265 64.372 63.100 0.011 0.000 0.777 221 P CB 0.200 31.907 31.700 0.011 0.000 0.794 222 G N -0.854 107.957 108.800 0.019 0.000 2.141 222 G HA2 -0.235 3.724 3.960 -0.003 0.000 0.231 222 G HA3 -0.235 3.724 3.960 -0.003 0.000 0.231 222 G C 0.973 175.894 174.900 0.034 0.000 0.984 222 G CA 0.166 45.280 45.100 0.023 0.000 0.660 222 G HN 0.208 nan 8.290 nan 0.000 0.525 223 N N 0.151 118.876 118.700 0.040 0.000 2.270 223 N HA 0.112 4.851 4.740 -0.003 0.000 0.181 223 N C 1.311 176.865 175.510 0.074 0.000 1.016 223 N CA 1.714 54.804 53.050 0.066 0.000 0.870 223 N CB 0.058 38.579 38.487 0.057 0.000 0.979 223 N HN 1.007 nan 8.380 nan 0.000 0.431 224 I N -2.812 117.788 120.570 0.051 0.000 3.102 224 I HA 0.427 4.596 4.170 -0.003 0.000 0.310 224 I C -1.539 174.601 176.117 0.038 0.000 1.246 224 I CA -1.206 60.125 61.300 0.052 0.000 0.979 224 I CB 2.278 40.309 38.000 0.052 0.000 1.267 224 I HN -0.246 nan 8.210 nan 0.000 0.451 225 D N 1.878 122.299 120.400 0.036 0.000 2.440 225 D HA 0.366 5.004 4.640 -0.003 0.000 0.258 225 D C 0.425 176.741 176.300 0.027 0.000 1.092 225 D CA -0.727 53.290 54.000 0.027 0.000 1.016 225 D CB 1.235 42.048 40.800 0.023 0.000 1.141 225 D HN 0.601 nan 8.370 nan 0.000 0.552 226 K N -0.342 120.070 120.400 0.020 0.000 2.044 226 K HA -0.173 4.146 4.320 -0.003 0.000 0.210 226 K C 2.057 178.671 176.600 0.023 0.000 1.049 226 K CA 1.957 58.256 56.287 0.020 0.000 0.927 226 K CB -0.336 32.171 32.500 0.011 0.000 0.713 226 K HN 0.573 nan 8.250 nan 0.000 0.443 227 S N 1.358 117.069 115.700 0.018 0.000 2.399 227 S HA -0.176 4.293 4.470 -0.003 0.000 0.231 227 S C 1.467 176.085 174.600 0.030 0.000 1.022 227 S CA 1.439 59.648 58.200 0.016 0.000 0.983 227 S CB -0.300 62.904 63.200 0.007 0.000 0.803 227 S HN 0.187 nan 8.310 nan 0.000 0.480 228 D N 2.589 123.013 120.400 0.039 0.000 2.097 228 D HA 0.024 4.662 4.640 -0.003 0.000 0.195 228 D C 2.362 178.704 176.300 0.070 0.000 0.989 228 D CA 1.513 55.547 54.000 0.056 0.000 0.827 228 D CB -0.799 40.036 40.800 0.058 0.000 0.966 228 D HN 0.519 nan 8.370 nan 0.000 0.456 229 A N 0.815 123.672 122.820 0.062 0.000 1.908 229 A HA -0.174 4.144 4.320 -0.003 0.000 0.218 229 A C 2.579 180.217 177.584 0.090 0.000 1.181 229 A CA 1.493 53.573 52.037 0.073 0.000 0.627 229 A CB -0.851 18.183 19.000 0.055 0.000 0.818 229 A HN 0.155 nan 8.150 nan 0.000 0.445 230 V N -0.059 119.900 119.914 0.075 0.000 2.295 230 V HA -0.269 3.850 4.120 -0.003 0.000 0.246 230 V C 2.740 178.909 176.094 0.125 0.000 1.049 230 V CA 2.091 64.444 62.300 0.088 0.000 1.024 230 V CB -0.728 31.119 31.823 0.040 0.000 0.648 230 V HN 0.557 nan 8.190 nan 0.000 0.447 231 Q N -0.654 119.205 119.800 0.099 0.000 2.170 231 Q HA -0.079 4.260 4.340 -0.003 0.000 0.203 231 Q C 2.211 178.311 176.000 0.168 0.000 0.976 231 Q CA 1.605 57.487 55.803 0.131 0.000 0.858 231 Q CB -0.285 28.500 28.738 0.078 0.000 0.907 231 Q HN 0.613 nan 8.270 nan 0.000 0.433 232 I N 0.360 121.018 120.570 0.147 0.000 2.252 232 I HA -0.226 3.942 4.170 -0.003 0.000 0.245 232 I C 2.312 178.533 176.117 0.174 0.000 1.102 232 I CA 0.948 62.346 61.300 0.164 0.000 1.385 232 I CB -0.364 37.748 38.000 0.187 0.000 1.064 232 I HN 0.047 nan 8.210 nan 0.000 0.414 233 A N 0.532 123.461 122.820 0.183 0.000 1.902 233 A HA -0.254 4.064 4.320 -0.003 0.000 0.217 233 A C 2.215 179.923 177.584 0.206 0.000 1.181 233 A CA 1.416 53.568 52.037 0.191 0.000 0.623 233 A CB -0.921 18.194 19.000 0.192 0.000 0.818 233 A HN 0.433 nan 8.150 nan 0.000 0.443 234 F N 0.177 120.167 119.950 0.067 0.000 2.186 234 F HA -0.107 4.418 4.527 -0.003 0.000 0.299 234 F C 1.840 177.644 175.800 0.006 0.000 1.090 234 F CA 1.463 59.490 58.000 0.045 0.000 1.307 234 F CB -0.288 38.736 39.000 0.041 0.000 1.019 234 F HN 0.222 nan 8.300 nan 0.000 0.489 235 L N 0.394 121.636 121.223 0.031 0.000 2.012 235 L HA -0.191 4.147 4.340 -0.003 0.000 0.210 235 L C 2.063 178.844 176.870 -0.148 0.000 1.073 235 L CA 1.883 56.651 54.840 -0.120 0.000 0.748 235 L CB -1.043 40.930 42.059 -0.144 0.000 0.891 235 L HN 0.226 nan 8.230 nan 0.000 0.431 236 L N -1.165 120.032 121.223 -0.044 0.000 2.131 236 L HA -0.221 4.117 4.340 -0.003 0.000 0.210 236 L C 2.544 179.372 176.870 -0.070 0.000 1.092 236 L CA 1.128 55.962 54.840 -0.010 0.000 0.759 236 L CB -0.578 41.557 42.059 0.127 0.000 0.903 236 L HN 0.418 nan 8.230 nan 0.000 0.435 237 L N 0.195 121.336 121.223 -0.137 0.000 2.007 237 L HA -0.134 4.204 4.340 -0.003 0.000 0.205 237 L C 2.543 179.226 176.870 -0.312 0.000 1.073 237 L CA 1.971 56.662 54.840 -0.249 0.000 0.744 237 L CB -0.090 41.808 42.059 -0.268 0.000 0.898 237 L HN 0.260 nan 8.230 nan 0.000 0.435 238 V N -2.703 116.949 119.914 -0.437 0.000 3.129 238 V HA 0.063 4.181 4.120 -0.003 0.000 0.259 238 V C 2.494 178.440 176.094 -0.248 0.000 1.116 238 V CA 1.013 63.073 62.300 -0.399 0.000 1.127 238 V CB -0.865 30.585 31.823 -0.623 0.000 0.742 238 V HN 0.392 nan 8.190 nan 0.000 0.474 239 A N 1.704 124.399 122.820 -0.209 0.000 1.849 239 A HA 0.023 4.341 4.320 -0.003 0.000 0.217 239 A C 2.230 179.760 177.584 -0.090 0.000 1.202 239 A CA 2.313 54.268 52.037 -0.136 0.000 0.629 239 A CB -1.409 17.518 19.000 -0.121 0.000 0.834 239 A HN 0.899 nan 8.150 nan 0.000 0.447 240 G N -2.054 106.704 108.800 -0.070 0.000 3.192 240 G HA2 0.129 4.088 3.960 -0.003 0.000 0.239 240 G HA3 0.129 4.088 3.960 -0.003 0.000 0.239 240 G C 0.959 175.840 174.900 -0.032 0.000 1.084 240 G CA 0.812 45.894 45.100 -0.030 0.000 0.784 240 G HN 0.515 nan 8.290 nan 0.000 0.540 241 N N 1.707 120.365 118.700 -0.071 0.000 2.018 241 N HA -0.137 4.601 4.740 -0.003 0.000 0.196 241 N C 2.479 177.957 175.510 -0.053 0.000 1.043 241 N CA 1.984 54.990 53.050 -0.074 0.000 0.856 241 N CB -0.122 38.288 38.487 -0.128 0.000 1.042 241 N HN 0.198 nan 8.380 nan 0.000 0.423 242 A N -0.967 121.819 122.820 -0.058 0.000 1.978 242 A HA -0.142 4.177 4.320 -0.003 0.000 0.220 242 A C 2.239 179.810 177.584 -0.023 0.000 1.170 242 A CA 2.115 54.127 52.037 -0.040 0.000 0.636 242 A CB -1.101 17.873 19.000 -0.043 0.000 0.810 242 A HN 0.461 nan 8.150 nan 0.000 0.448 243 T N -0.342 114.200 114.554 -0.021 0.000 2.777 243 T HA -0.104 4.244 4.350 -0.003 0.000 0.266 243 T C 1.972 176.681 174.700 0.014 0.000 1.040 243 T CA 1.444 63.539 62.100 -0.009 0.000 1.141 243 T CB -0.229 68.628 68.868 -0.019 0.000 0.868 243 T HN 0.264 nan 8.240 nan 0.000 0.444 244 M N 1.142 120.755 119.600 0.022 0.000 2.080 244 M HA -0.067 4.411 4.480 -0.003 0.000 0.260 244 M C 2.466 178.784 176.300 0.030 0.000 1.068 244 M CA 1.213 56.540 55.300 0.045 0.000 1.109 244 M CB -1.276 31.343 32.600 0.032 0.000 1.342 244 M HN 0.132 nan 8.290 nan 0.000 0.405 245 V N 0.930 120.843 119.914 -0.003 0.000 2.287 245 V HA -0.296 3.822 4.120 -0.003 0.000 0.248 245 V C 2.189 178.296 176.094 0.022 0.000 1.053 245 V CA 1.784 64.076 62.300 -0.013 0.000 1.027 245 V CB -0.984 30.822 31.823 -0.028 0.000 0.646 245 V HN 0.443 nan 8.190 nan 0.000 0.447 246 N N -0.439 118.276 118.700 0.024 0.000 2.188 246 N HA -0.107 4.632 4.740 -0.003 0.000 0.184 246 N C 1.758 177.307 175.510 0.066 0.000 1.018 246 N CA 1.303 54.373 53.050 0.034 0.000 0.858 246 N CB -0.289 38.209 38.487 0.019 0.000 0.989 246 N HN 0.298 nan 8.380 nan 0.000 0.426 247 M N 0.557 120.210 119.600 0.089 0.000 2.159 247 M HA -0.017 4.461 4.480 -0.003 0.000 0.263 247 M C 2.137 178.592 176.300 0.259 0.000 1.063 247 M CA 0.820 56.209 55.300 0.149 0.000 1.110 247 M CB -0.851 31.839 32.600 0.151 0.000 1.374 247 M HN 0.095 nan 8.290 nan 0.000 0.411 248 I N -0.027 120.692 120.570 0.248 0.000 2.179 248 I HA -0.254 3.914 4.170 -0.003 0.000 0.242 248 I C 2.572 178.913 176.117 0.374 0.000 1.088 248 I CA 1.213 62.722 61.300 0.347 0.000 1.357 248 I CB -0.548 37.525 38.000 0.121 0.000 1.051 248 I HN 0.205 nan 8.210 nan 0.000 0.409 249 A N 0.640 123.585 122.820 0.209 0.000 1.877 249 A HA -0.179 4.139 4.320 -0.003 0.000 0.216 249 A C 2.167 179.849 177.584 0.164 0.000 1.186 249 A CA 1.352 53.485 52.037 0.160 0.000 0.620 249 A CB -0.721 18.320 19.000 0.068 0.000 0.822 249 A HN 0.287 nan 8.150 nan 0.000 0.443 250 L N 0.011 121.308 121.223 0.124 0.000 2.079 250 L HA -0.107 4.231 4.340 -0.003 0.000 0.210 250 L C 2.659 179.631 176.870 0.171 0.000 1.081 250 L CA 1.830 56.699 54.840 0.050 0.000 0.752 250 L CB -1.683 40.306 42.059 -0.115 0.000 0.896 250 L HN 0.421 nan 8.230 nan 0.000 0.433 251 G N -1.283 107.690 108.800 0.287 0.000 2.421 251 G HA2 -0.194 3.765 3.960 -0.003 0.000 0.216 251 G HA3 -0.194 3.765 3.960 -0.003 0.000 0.216 251 G C 1.683 176.782 174.900 0.333 0.000 1.171 251 G CA 1.066 46.314 45.100 0.247 0.000 0.775 251 G HN 0.291 nan 8.290 nan 0.000 0.543 252 V N 1.561 121.780 119.914 0.509 0.000 2.343 252 V HA -0.112 4.006 4.120 -0.003 0.000 0.247 252 V C 3.319 179.548 176.094 0.224 0.000 1.051 252 V CA 1.991 64.552 62.300 0.435 0.000 1.036 252 V CB -0.908 31.125 31.823 0.349 0.000 0.654 252 V HN 0.480 nan 8.190 nan 0.000 0.451 253 A N -0.076 122.837 122.820 0.154 0.000 1.902 253 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 253 A C 2.406 180.011 177.584 0.035 0.000 1.181 253 A CA 2.494 54.578 52.037 0.078 0.000 0.623 253 A CB -1.026 18.013 19.000 0.065 0.000 0.818 253 A HN 0.499 nan 8.150 nan 0.000 0.443 254 T N 0.512 115.091 114.554 0.042 0.000 2.746 254 T HA -0.101 4.247 4.350 -0.003 0.000 0.267 254 T C 1.765 176.362 174.700 -0.172 0.000 1.039 254 T CA 1.499 63.535 62.100 -0.108 0.000 1.142 254 T CB -0.378 68.346 68.868 -0.241 0.000 0.866 254 T HN 0.361 nan 8.240 nan 0.000 0.444 255 L N 0.530 121.710 121.223 -0.073 0.000 2.141 255 L HA -0.032 4.306 4.340 -0.003 0.000 0.209 255 L C 2.930 179.736 176.870 -0.108 0.000 1.094 255 L CA 0.947 55.713 54.840 -0.124 0.000 0.763 255 L CB -0.534 41.406 42.059 -0.199 0.000 0.908 255 L HN 0.249 nan 8.230 nan 0.000 0.437 256 A N -0.730 122.055 122.820 -0.058 0.000 1.929 256 A HA -0.223 4.095 4.320 -0.003 0.000 0.216 256 A C 2.193 179.710 177.584 -0.111 0.000 1.176 256 A CA 1.244 53.252 52.037 -0.048 0.000 0.628 256 A CB -0.337 18.661 19.000 -0.002 0.000 0.816 256 A HN 0.335 nan 8.150 nan 0.000 0.444 257 Q N -0.554 119.120 119.800 -0.210 0.000 2.167 257 Q HA -0.085 4.253 4.340 -0.003 0.000 0.202 257 Q C -0.129 175.553 176.000 -0.529 0.000 0.970 257 Q CA 1.075 56.642 55.803 -0.392 0.000 0.855 257 Q CB 0.073 28.473 28.738 -0.564 0.000 0.911 257 Q HN 0.734 nan 8.270 nan 0.000 0.438 258 H N -1.342 117.687 119.070 -0.068 0.000 2.530 258 H HA 0.205 4.759 4.556 -0.003 0.000 0.246 258 H C -2.020 173.271 175.328 -0.061 0.000 1.346 258 H CA -2.316 53.697 56.048 -0.058 0.000 1.424 258 H CB 1.110 30.830 29.762 -0.071 0.000 1.445 258 H HN 0.107 nan 8.280 nan 0.000 0.511 259 P HA -0.197 nan 4.420 nan 0.000 0.217 259 P C 1.494 178.791 177.300 -0.005 0.000 1.151 259 P CA 1.303 64.398 63.100 -0.008 0.000 0.849 259 P CB 0.578 32.277 31.700 -0.002 0.000 0.787 260 D N -0.975 119.442 120.400 0.027 0.000 2.117 260 D HA -0.179 4.459 4.640 -0.003 0.000 0.197 260 D C 1.968 178.275 176.300 0.011 0.000 0.987 260 D CA 1.263 55.274 54.000 0.018 0.000 0.829 260 D CB -0.360 40.457 40.800 0.029 0.000 0.961 260 D HN 0.161 nan 8.370 nan 0.000 0.460 261 Q N -0.415 119.406 119.800 0.035 0.000 2.079 261 Q HA -0.115 4.224 4.340 -0.003 0.000 0.200 261 Q C 2.319 178.282 176.000 -0.061 0.000 0.974 261 Q CA 0.607 56.433 55.803 0.038 0.000 0.840 261 Q CB -0.398 28.418 28.738 0.131 0.000 0.898 261 Q HN 0.322 nan 8.270 nan 0.000 0.430 262 L N 1.302 122.450 121.223 -0.125 0.000 2.042 262 L HA -0.108 4.231 4.340 -0.003 0.000 0.210 262 L C 2.270 179.018 176.870 -0.203 0.000 1.076 262 L CA 2.085 56.763 54.840 -0.270 0.000 0.749 262 L CB -0.978 40.906 42.059 -0.291 0.000 0.893 262 L HN 0.140 nan 8.230 nan 0.000 0.432 263 A N -0.980 121.774 122.820 -0.109 0.000 1.883 263 A HA -0.286 4.032 4.320 -0.003 0.000 0.217 263 A C 2.173 179.726 177.584 -0.053 0.000 1.186 263 A CA 1.993 53.989 52.037 -0.068 0.000 0.624 263 A CB -0.636 18.343 19.000 -0.034 0.000 0.822 263 A HN 0.677 nan 8.150 nan 0.000 0.444 264 Q N -1.199 118.578 119.800 -0.038 0.000 2.084 264 Q HA -0.139 4.199 4.340 -0.003 0.000 0.202 264 Q C 2.093 178.081 176.000 -0.021 0.000 0.978 264 Q CA 1.398 57.193 55.803 -0.014 0.000 0.844 264 Q CB -0.333 28.412 28.738 0.012 0.000 0.898 264 Q HN 0.575 nan 8.270 nan 0.000 0.426 265 L N 1.209 122.392 121.223 -0.066 0.000 2.027 265 L HA -0.162 4.177 4.340 -0.003 0.000 0.206 265 L C 1.967 178.809 176.870 -0.047 0.000 1.074 265 L CA 1.829 56.624 54.840 -0.074 0.000 0.745 265 L CB -0.245 41.688 42.059 -0.209 0.000 0.898 265 L HN -0.011 nan 8.230 nan 0.000 0.433 266 K N -0.693 119.657 120.400 -0.083 0.000 2.063 266 K HA -0.152 4.166 4.320 -0.003 0.000 0.208 266 K C 2.000 178.601 176.600 0.002 0.000 1.048 266 K CA 1.459 57.731 56.287 -0.026 0.000 0.928 266 K CB -0.365 32.109 32.500 -0.044 0.000 0.713 266 K HN 0.486 nan 8.250 nan 0.000 0.442 267 A N 1.080 123.896 122.820 -0.006 0.000 2.015 267 A HA -0.108 4.210 4.320 -0.003 0.000 0.219 267 A C 0.875 178.469 177.584 0.016 0.000 1.163 267 A CA 1.130 53.171 52.037 0.006 0.000 0.646 267 A CB -0.054 18.948 19.000 0.004 0.000 0.806 267 A HN 0.274 nan 8.150 nan 0.000 0.448 268 N N -1.511 117.201 118.700 0.020 0.000 2.710 268 N HA 0.285 5.024 4.740 -0.003 0.000 0.244 268 N C -2.800 172.739 175.510 0.047 0.000 1.321 268 N CA -1.742 51.328 53.050 0.034 0.000 0.758 268 N CB 1.147 39.656 38.487 0.037 0.000 1.284 268 N HN -0.178 nan 8.380 nan 0.000 0.530 269 P HA -0.030 nan 4.420 nan 0.000 0.226 269 P C 0.926 178.279 177.300 0.089 0.000 1.146 269 P CA 0.806 63.951 63.100 0.075 0.000 0.773 269 P CB 0.398 32.140 31.700 0.069 0.000 0.772 270 S N -1.004 114.741 115.700 0.074 0.000 2.507 270 S HA 0.006 4.474 4.470 -0.003 0.000 0.235 270 S C 1.374 176.033 174.600 0.099 0.000 0.988 270 S CA 0.665 58.912 58.200 0.078 0.000 0.944 270 S CB -0.814 62.422 63.200 0.061 0.000 0.762 270 S HN 0.189 nan 8.310 nan 0.000 0.526 271 L N 0.500 121.789 121.223 0.109 0.000 2.591 271 L HA 0.179 4.517 4.340 -0.003 0.000 0.228 271 L C 2.343 179.335 176.870 0.204 0.000 1.133 271 L CA 0.209 55.133 54.840 0.140 0.000 0.880 271 L CB -0.468 41.667 42.059 0.126 0.000 1.033 271 L HN 0.246 nan 8.230 nan 0.000 0.450 272 A N 1.436 124.379 122.820 0.206 0.000 1.892 272 A HA -0.153 4.166 4.320 -0.003 0.000 0.218 272 A C -0.092 177.683 177.584 0.318 0.000 1.188 272 A CA 1.776 53.993 52.037 0.299 0.000 0.631 272 A CB -1.650 17.512 19.000 0.269 0.000 0.822 272 A HN 0.272 nan 8.150 nan 0.000 0.447 273 P HA -0.232 nan 4.420 nan 0.000 0.215 273 P C 1.558 178.946 177.300 0.147 0.000 1.157 273 P CA 1.813 65.010 63.100 0.161 0.000 0.868 273 P CB -0.259 31.503 31.700 0.105 0.000 0.788 274 Q N -1.730 118.173 119.800 0.173 0.000 2.172 274 Q HA -0.150 4.188 4.340 -0.003 0.000 0.200 274 Q C 2.082 178.221 176.000 0.232 0.000 0.964 274 Q CA 1.013 56.930 55.803 0.190 0.000 0.855 274 Q CB -1.291 27.582 28.738 0.225 0.000 0.918 274 Q HN 0.202 nan 8.270 nan 0.000 0.444 275 F N 2.139 122.179 119.950 0.149 0.000 2.134 275 F HA -0.132 4.393 4.527 -0.003 0.000 0.299 275 F C 1.931 177.835 175.800 0.174 0.000 1.097 275 F CA 1.040 59.142 58.000 0.170 0.000 1.264 275 F CB -0.148 38.934 39.000 0.136 0.000 1.001 275 F HN -0.142 nan 8.300 nan 0.000 0.479 276 V N 0.548 120.512 119.914 0.083 0.000 2.427 276 V HA -0.218 3.901 4.120 -0.003 0.000 0.248 276 V C 2.461 178.549 176.094 -0.010 0.000 1.051 276 V CA 1.954 64.268 62.300 0.024 0.000 1.048 276 V CB -0.611 31.344 31.823 0.220 0.000 0.666 276 V HN 0.269 nan 8.190 nan 0.000 0.456 277 E N 0.078 120.272 120.200 -0.010 0.000 2.051 277 E HA -0.250 4.099 4.350 -0.003 0.000 0.192 277 E C 2.233 178.853 176.600 0.034 0.000 0.991 277 E CA 1.589 57.923 56.400 -0.111 0.000 0.799 277 E CB -0.198 29.274 29.700 -0.380 0.000 0.748 277 E HN 0.667 nan 8.360 nan 0.000 0.449 278 E N 0.717 120.983 120.200 0.110 0.000 2.106 278 E HA -0.130 4.218 4.350 -0.003 0.000 0.192 278 E C 2.045 178.533 176.600 -0.185 0.000 0.984 278 E CA 0.441 56.795 56.400 -0.077 0.000 0.806 278 E CB -0.294 29.051 29.700 -0.592 0.000 0.750 278 E HN 0.132 nan 8.360 nan 0.000 0.458 279 L N -0.149 120.994 121.223 -0.134 0.000 2.046 279 L HA -0.132 4.206 4.340 -0.003 0.000 0.208 279 L C 2.057 178.994 176.870 0.112 0.000 1.077 279 L CA 1.705 56.578 54.840 0.054 0.000 0.747 279 L CB -0.589 41.322 42.059 -0.247 0.000 0.896 279 L HN 0.279 nan 8.230 nan 0.000 0.432 280 C N -0.495 118.840 119.300 0.058 0.000 2.456 280 C HA -0.032 4.426 4.460 -0.003 0.000 0.279 280 C C 2.834 177.833 174.990 0.016 0.000 1.427 280 C CA 0.804 59.845 59.018 0.038 0.000 1.778 280 C CB -1.260 26.537 27.740 0.094 0.000 1.842 280 C HN 0.564 nan 8.230 nan 0.000 0.531 281 R N -0.680 119.843 120.500 0.039 0.000 2.075 281 R HA -0.046 4.293 4.340 -0.003 0.000 0.220 281 R C 2.263 178.546 176.300 -0.028 0.000 1.118 281 R CA 0.951 57.038 56.100 -0.021 0.000 0.986 281 R CB -0.601 29.667 30.300 -0.053 0.000 0.884 281 R HN 0.517 nan 8.270 nan 0.000 0.439 282 Y N 0.753 120.967 120.300 -0.143 0.000 2.200 282 Y HA -0.109 4.439 4.550 -0.003 0.000 0.290 282 Y C 0.394 176.199 175.900 -0.159 0.000 1.137 282 Y CA 1.394 59.392 58.100 -0.170 0.000 1.163 282 Y CB 0.210 38.586 38.460 -0.141 0.000 0.988 282 Y HN 0.110 nan 8.280 nan 0.000 0.518 283 H N 0.546 119.743 119.070 0.212 0.000 2.700 283 H HA 0.273 4.827 4.556 -0.003 0.000 0.269 283 H C -0.546 174.796 175.328 0.023 0.000 1.222 283 H CA -0.371 55.741 56.048 0.107 0.000 1.254 283 H CB 0.462 30.336 29.762 0.187 0.000 1.413 283 H HN 0.010 nan 8.280 nan 0.000 0.507 284 T N 3.020 117.627 114.554 0.089 0.000 3.414 284 T HA 0.176 4.525 4.350 -0.003 0.000 0.304 284 T C 1.502 176.212 174.700 0.017 0.000 1.241 284 T CA -0.187 61.919 62.100 0.010 0.000 1.076 284 T CB 0.124 68.986 68.868 -0.010 0.000 1.134 284 T HN 0.610 nan 8.240 nan 0.000 0.759 285 A N 2.177 125.000 122.820 0.006 0.000 2.172 285 A HA 0.095 4.414 4.320 -0.003 0.000 0.216 285 A C 1.583 179.154 177.584 -0.022 0.000 1.154 285 A CA 0.427 52.464 52.037 0.000 0.000 0.701 285 A CB 0.109 19.109 19.000 -0.000 0.000 0.789 285 A HN 0.559 nan 8.150 nan 0.000 0.465 286 S N -0.941 114.730 115.700 -0.049 0.000 2.542 286 S HA 0.584 5.053 4.470 -0.003 0.000 0.245 286 S C 0.242 174.826 174.600 -0.027 0.000 1.325 286 S CA 0.086 58.260 58.200 -0.042 0.000 1.176 286 S CB 0.666 63.825 63.200 -0.068 0.000 1.045 286 S HN 0.664 nan 8.310 nan 0.000 0.481 287 A N 4.245 127.068 122.820 0.005 0.000 2.431 287 A HA 0.475 4.794 4.320 -0.003 0.000 0.239 287 A C 0.701 178.316 177.584 0.051 0.000 1.230 287 A CA -0.078 51.974 52.037 0.026 0.000 0.928 287 A CB 0.072 19.112 19.000 0.067 0.000 1.006 287 A HN 0.713 nan 8.150 nan 0.000 0.520 288 L N -1.065 120.184 121.223 0.044 0.000 3.066 288 L HA 0.329 4.668 4.340 -0.003 0.000 0.265 288 L C 1.617 178.511 176.870 0.040 0.000 1.232 288 L CA 0.440 55.319 54.840 0.066 0.000 1.031 288 L CB 0.724 42.819 42.059 0.060 0.000 1.379 288 L HN 0.286 nan 8.230 nan 0.000 0.563 289 A N 0.031 122.865 122.820 0.022 0.000 2.267 289 A HA 0.350 4.668 4.320 -0.003 0.000 0.213 289 A C 0.973 178.562 177.584 0.008 0.000 1.192 289 A CA 0.125 52.173 52.037 0.019 0.000 0.851 289 A CB -0.069 18.939 19.000 0.013 0.000 0.881 289 A HN 0.328 nan 8.150 nan 0.000 0.494 290 I N 1.367 121.934 120.570 -0.005 0.000 2.316 290 I HA 0.225 4.393 4.170 -0.003 0.000 0.286 290 I C -0.579 175.506 176.117 -0.054 0.000 1.107 290 I CA -0.017 61.269 61.300 -0.024 0.000 1.219 290 I CB 0.326 38.315 38.000 -0.017 0.000 1.455 290 I HN 0.082 nan 8.210 nan 0.000 0.498 291 K N 5.999 126.360 120.400 -0.066 0.000 2.375 291 K HA 0.753 5.071 4.320 -0.003 0.000 0.249 291 K C -0.585 175.937 176.600 -0.130 0.000 0.942 291 K CA -1.092 55.090 56.287 -0.174 0.000 0.806 291 K CB 2.816 35.113 32.500 -0.338 0.000 1.227 291 K HN 0.313 nan 8.250 nan 0.000 0.430 292 R N 0.377 120.764 120.500 -0.189 0.000 2.766 292 R HA 0.498 4.837 4.340 -0.003 0.000 0.270 292 R C -0.989 175.281 176.300 -0.051 0.000 1.035 292 R CA -0.871 55.208 56.100 -0.035 0.000 0.911 292 R CB 1.931 32.225 30.300 -0.011 0.000 1.243 292 R HN 0.620 nan 8.270 nan 0.000 0.460 293 T N 0.427 115.029 114.554 0.080 0.000 2.876 293 T HA 0.553 4.901 4.350 -0.003 0.000 0.289 293 T C -0.687 174.056 174.700 0.071 0.000 1.014 293 T CA -0.620 61.533 62.100 0.088 0.000 0.986 293 T CB 2.000 70.966 68.868 0.163 0.000 1.021 293 T HN 0.636 nan 8.240 nan 0.000 0.458 294 A N 2.260 125.119 122.820 0.066 0.000 2.409 294 A HA 0.360 4.679 4.320 -0.003 0.000 0.267 294 A C 1.157 178.771 177.584 0.051 0.000 1.127 294 A CA -0.240 51.827 52.037 0.051 0.000 0.795 294 A CB 0.199 19.228 19.000 0.048 0.000 1.061 294 A HN 0.927 nan 8.150 nan 0.000 0.502 295 K N 0.616 121.040 120.400 0.040 0.000 2.228 295 K HA -0.028 4.290 4.320 -0.003 0.000 0.202 295 K C 0.515 177.135 176.600 0.033 0.000 1.051 295 K CA 1.626 57.936 56.287 0.038 0.000 0.960 295 K CB 0.133 32.651 32.500 0.030 0.000 0.743 295 K HN 0.952 nan 8.250 nan 0.000 0.458 296 E N -0.660 119.559 120.200 0.031 0.000 2.445 296 E HA 0.188 4.536 4.350 -0.003 0.000 0.279 296 E C -1.571 175.045 176.600 0.025 0.000 1.018 296 E CA -1.045 55.371 56.400 0.027 0.000 0.816 296 E CB 0.653 30.367 29.700 0.024 0.000 1.356 296 E HN -0.237 nan 8.360 nan 0.000 0.462 297 D N 0.371 120.783 120.400 0.019 0.000 2.525 297 D HA 0.258 4.896 4.640 -0.003 0.000 0.235 297 D C -0.934 175.369 176.300 0.005 0.000 1.137 297 D CA 0.411 54.414 54.000 0.006 0.000 0.868 297 D CB 1.333 42.134 40.800 0.000 0.000 1.180 297 D HN 0.303 nan 8.370 nan 0.000 0.465 298 V N 3.382 123.286 119.914 -0.016 0.000 2.851 298 V HA 0.382 4.500 4.120 -0.003 0.000 0.307 298 V C -1.162 174.881 176.094 -0.085 0.000 1.129 298 V CA -0.750 61.553 62.300 0.005 0.000 0.932 298 V CB 1.807 33.688 31.823 0.097 0.000 1.024 298 V HN 0.464 nan 8.190 nan 0.000 0.426 299 M N 7.063 126.597 119.600 -0.110 0.000 2.209 299 M HA 0.605 5.084 4.480 -0.003 0.000 0.355 299 M C -0.911 175.188 176.300 -0.334 0.000 1.171 299 M CA -0.069 55.107 55.300 -0.206 0.000 1.069 299 M CB 1.437 33.938 32.600 -0.165 0.000 1.622 299 M HN 0.450 nan 8.290 nan 0.000 0.459 300 I N 2.964 123.319 120.570 -0.359 0.000 2.468 300 I HA 0.518 4.686 4.170 -0.003 0.000 0.284 300 I C 0.656 176.590 176.117 -0.304 0.000 1.038 300 I CA -0.405 60.647 61.300 -0.413 0.000 1.083 300 I CB 1.395 39.202 38.000 -0.321 0.000 1.223 300 I HN 0.979 nan 8.210 nan 0.000 0.443 301 G N 5.871 114.509 108.800 -0.270 0.000 2.556 301 G HA2 -0.334 3.625 3.960 -0.003 0.000 0.283 301 G HA3 -0.334 3.625 3.960 -0.003 0.000 0.283 301 G C 0.319 175.125 174.900 -0.157 0.000 1.177 301 G CA 0.655 45.648 45.100 -0.178 0.000 0.978 301 G HN 0.846 nan 8.290 nan 0.000 0.554 302 D N 0.884 121.213 120.400 -0.119 0.000 2.358 302 D HA 0.278 4.916 4.640 -0.003 0.000 0.224 302 D C 0.565 176.795 176.300 -0.116 0.000 1.123 302 D CA 0.393 54.336 54.000 -0.095 0.000 0.833 302 D CB 0.246 41.015 40.800 -0.051 0.000 0.946 302 D HN 0.351 nan 8.370 nan 0.000 0.505 303 K N 0.457 120.736 120.400 -0.201 0.000 2.203 303 K HA 0.468 4.786 4.320 -0.003 0.000 0.251 303 K C -0.838 175.535 176.600 -0.378 0.000 0.944 303 K CA -1.126 54.973 56.287 -0.313 0.000 0.829 303 K CB 2.514 34.681 32.500 -0.556 0.000 1.125 303 K HN 0.089 nan 8.250 nan 0.000 0.430 304 L N 1.934 122.949 121.223 -0.346 0.000 2.287 304 L HA 0.343 4.682 4.340 -0.003 0.000 0.287 304 L C -1.136 175.504 176.870 -0.384 0.000 1.022 304 L CA -0.581 54.096 54.840 -0.272 0.000 0.814 304 L CB 1.498 43.486 42.059 -0.118 0.000 1.217 304 L HN 0.267 nan 8.230 nan 0.000 0.420 305 V N 6.332 126.001 119.914 -0.409 0.000 2.348 305 V HA 0.475 4.593 4.120 -0.003 0.000 0.270 305 V C 0.520 176.566 176.094 -0.080 0.000 1.037 305 V CA -0.566 61.505 62.300 -0.380 0.000 0.872 305 V CB 0.824 32.382 31.823 -0.442 0.000 1.002 305 V HN 0.737 nan 8.190 nan 0.000 0.464 306 R N 3.009 123.538 120.500 0.050 0.000 2.560 306 R HA 0.622 4.961 4.340 -0.003 0.000 0.270 306 R C 0.540 176.881 176.300 0.067 0.000 1.074 306 R CA -0.296 55.839 56.100 0.059 0.000 1.140 306 R CB 0.657 31.007 30.300 0.084 0.000 1.073 306 R HN 0.815 nan 8.270 nan 0.000 0.527 307 A N 2.415 125.265 122.820 0.049 0.000 2.587 307 A HA -0.063 4.256 4.320 -0.003 0.000 0.235 307 A C 0.294 177.915 177.584 0.062 0.000 1.044 307 A CA 0.157 52.224 52.037 0.049 0.000 0.754 307 A CB -0.095 18.928 19.000 0.039 0.000 0.968 307 A HN 0.992 nan 8.150 nan 0.000 0.509 308 N N -0.293 118.446 118.700 0.065 0.000 2.878 308 N HA -0.130 4.609 4.740 -0.003 0.000 0.247 308 N C -0.324 175.235 175.510 0.082 0.000 1.021 308 N CA 1.586 54.678 53.050 0.070 0.000 0.873 308 N CB -1.182 37.340 38.487 0.058 0.000 1.128 308 N HN 0.908 nan 8.380 nan 0.000 0.571 309 E N 0.342 120.606 120.200 0.106 0.000 2.242 309 E HA 0.545 4.893 4.350 -0.003 0.000 0.275 309 E C 0.822 177.502 176.600 0.133 0.000 1.002 309 E CA -0.473 56.014 56.400 0.144 0.000 0.841 309 E CB 1.215 31.076 29.700 0.268 0.000 1.109 309 E HN 0.250 nan 8.360 nan 0.000 0.394 310 G N 1.676 110.530 108.800 0.091 0.000 2.425 310 G HA2 0.563 4.521 3.960 -0.003 0.000 0.302 310 G HA3 0.563 4.521 3.960 -0.003 0.000 0.302 310 G C -0.468 174.468 174.900 0.060 0.000 1.159 310 G CA -0.403 44.704 45.100 0.012 0.000 0.865 310 G HN 0.372 nan 8.290 nan 0.000 0.515 311 I N 0.477 121.031 120.570 -0.027 0.000 2.582 311 I HA 0.377 4.546 4.170 -0.003 0.000 0.292 311 I C -0.854 175.197 176.117 -0.110 0.000 1.066 311 I CA -0.597 60.704 61.300 0.002 0.000 1.053 311 I CB 2.546 40.564 38.000 0.030 0.000 1.241 311 I HN 0.208 nan 8.210 nan 0.000 0.421 312 I N 4.998 125.492 120.570 -0.126 0.000 2.410 312 I HA 0.541 4.710 4.170 -0.003 0.000 0.286 312 I C -0.049 175.985 176.117 -0.138 0.000 1.009 312 I CA -0.368 60.831 61.300 -0.168 0.000 1.111 312 I CB 1.912 39.746 38.000 -0.276 0.000 1.262 312 I HN 0.632 nan 8.210 nan 0.000 0.443 313 A N 4.371 127.133 122.820 -0.097 0.000 2.280 313 A HA 0.485 4.804 4.320 -0.003 0.000 0.320 313 A C 0.078 177.596 177.584 -0.110 0.000 1.366 313 A CA -0.370 51.612 52.037 -0.091 0.000 0.938 313 A CB 0.782 19.747 19.000 -0.059 0.000 1.157 313 A HN 0.596 nan 8.150 nan 0.000 0.536 314 S N 2.553 118.148 115.700 -0.175 0.000 2.423 314 S HA 0.048 4.516 4.470 -0.003 0.000 0.302 314 S C 1.387 175.860 174.600 -0.212 0.000 1.143 314 S CA -0.387 57.670 58.200 -0.238 0.000 1.080 314 S CB -0.278 62.577 63.200 -0.575 0.000 1.081 314 S HN 0.792 nan 8.310 nan 0.000 0.522 315 N N 4.926 123.552 118.700 -0.124 0.000 2.396 315 N HA -0.184 4.554 4.740 -0.003 0.000 0.180 315 N C 1.486 176.949 175.510 -0.078 0.000 1.028 315 N CA 0.803 53.799 53.050 -0.090 0.000 0.893 315 N CB -0.394 38.065 38.487 -0.047 0.000 0.967 315 N HN 0.806 nan 8.380 nan 0.000 0.440 316 Q N 0.562 120.301 119.800 -0.101 0.000 2.079 316 Q HA -0.070 4.269 4.340 -0.003 0.000 0.200 316 Q C 1.983 177.925 176.000 -0.097 0.000 0.974 316 Q CA 1.518 57.287 55.803 -0.058 0.000 0.840 316 Q CB -0.116 28.641 28.738 0.031 0.000 0.898 316 Q HN 0.350 nan 8.270 nan 0.000 0.430 317 S N -0.372 115.141 115.700 -0.312 0.000 2.368 317 S HA -0.110 4.358 4.470 -0.003 0.000 0.224 317 S C 1.987 176.547 174.600 -0.068 0.000 1.029 317 S CA 1.142 59.174 58.200 -0.279 0.000 0.988 317 S CB -0.425 62.397 63.200 -0.631 0.000 0.838 317 S HN 0.557 nan 8.310 nan 0.000 0.462 318 A N 1.960 124.743 122.820 -0.062 0.000 1.940 318 A HA -0.109 4.209 4.320 -0.003 0.000 0.219 318 A C 1.890 179.637 177.584 0.271 0.000 1.176 318 A CA 1.797 53.881 52.037 0.078 0.000 0.631 318 A CB -0.819 18.159 19.000 -0.037 0.000 0.814 318 A HN 0.613 nan 8.150 nan 0.000 0.446 319 N N -0.560 118.243 118.700 0.172 0.000 2.550 319 N HA -0.032 4.707 4.740 -0.003 0.000 0.186 319 N C 0.908 176.474 175.510 0.093 0.000 1.110 319 N CA 0.519 53.658 53.050 0.148 0.000 0.912 319 N CB -0.014 38.468 38.487 -0.009 0.000 0.968 319 N HN 0.344 nan 8.380 nan 0.000 0.448 320 R N 0.103 120.681 120.500 0.129 0.000 2.543 320 R HA 0.121 4.459 4.340 -0.003 0.000 0.323 320 R C -0.432 175.960 176.300 0.153 0.000 1.002 320 R CA -0.294 55.868 56.100 0.104 0.000 1.106 320 R CB -0.042 30.285 30.300 0.045 0.000 1.280 320 R HN 0.049 nan 8.270 nan 0.000 0.549 321 D N 3.196 123.725 120.400 0.214 0.000 2.349 321 D HA -0.055 4.583 4.640 -0.003 0.000 0.266 321 D C 1.252 177.603 176.300 0.084 0.000 1.293 321 D CA 0.207 54.283 54.000 0.127 0.000 0.926 321 D CB 0.941 41.808 40.800 0.113 0.000 1.090 321 D HN 0.148 nan 8.370 nan 0.000 0.502 322 E N 3.113 123.344 120.200 0.052 0.000 2.333 322 E HA -0.235 4.113 4.350 -0.003 0.000 0.198 322 E C 1.080 177.661 176.600 -0.032 0.000 1.007 322 E CA 0.746 57.159 56.400 0.022 0.000 0.845 322 E CB -0.128 29.582 29.700 0.017 0.000 0.766 322 E HN 0.668 nan 8.360 nan 0.000 0.507 323 E N 0.409 120.576 120.200 -0.055 0.000 2.435 323 E HA -0.010 4.338 4.350 -0.003 0.000 0.195 323 E C 1.407 177.897 176.600 -0.182 0.000 1.029 323 E CA 0.331 56.675 56.400 -0.093 0.000 0.865 323 E CB 0.486 30.141 29.700 -0.074 0.000 0.833 323 E HN 0.146 nan 8.360 nan 0.000 0.510 324 V N -0.391 119.354 119.914 -0.282 0.000 2.911 324 V HA 0.114 4.232 4.120 -0.003 0.000 0.237 324 V C 0.097 175.796 176.094 -0.659 0.000 1.156 324 V CA 0.396 62.344 62.300 -0.586 0.000 1.180 324 V CB 0.321 31.554 31.823 -0.984 0.000 0.932 324 V HN 0.056 nan 8.190 nan 0.000 0.483 325 F N 1.303 121.188 119.950 -0.109 0.000 2.361 325 F HA 0.454 4.979 4.527 -0.002 0.000 0.364 325 F C 0.397 176.124 175.800 -0.122 0.000 1.117 325 F CA -0.512 57.408 58.000 -0.133 0.000 1.071 325 F CB 0.886 39.810 39.000 -0.127 0.000 1.188 325 F HN 0.003 nan 8.300 nan 0.000 0.464 326 E N 2.802 123.007 120.200 0.010 0.000 2.413 326 E HA 0.013 4.362 4.350 -0.003 0.000 0.263 326 E C -0.093 176.492 176.600 -0.024 0.000 1.015 326 E CA 0.008 56.393 56.400 -0.024 0.000 0.916 326 E CB 0.211 29.879 29.700 -0.054 0.000 0.947 326 E HN 0.719 nan 8.360 nan 0.000 0.440 327 N N 3.544 122.233 118.700 -0.017 0.000 2.686 327 N HA -0.170 4.569 4.740 -0.003 0.000 0.261 327 N C -2.124 173.379 175.510 -0.011 0.000 1.001 327 N CA 0.287 53.326 53.050 -0.017 0.000 0.764 327 N CB -0.390 38.073 38.487 -0.040 0.000 0.898 327 N HN 0.515 nan 8.380 nan 0.000 0.544 328 P HA -0.166 nan 4.420 nan 0.000 0.219 328 P C 0.227 177.548 177.300 0.034 0.000 1.146 328 P CA 1.278 64.398 63.100 0.033 0.000 0.808 328 P CB 0.227 31.977 31.700 0.083 0.000 0.779 329 D N -0.427 120.005 120.400 0.054 0.000 2.340 329 D HA 0.005 4.644 4.640 -0.003 0.000 0.220 329 D C 0.732 177.170 176.300 0.231 0.000 1.039 329 D CA 0.370 54.432 54.000 0.105 0.000 0.866 329 D CB 0.065 40.902 40.800 0.063 0.000 0.913 329 D HN 0.423 nan 8.370 nan 0.000 0.523 330 E N 0.606 120.880 120.200 0.123 0.000 2.174 330 E HA 0.126 4.474 4.350 -0.003 0.000 0.282 330 E C -1.031 175.526 176.600 -0.071 0.000 0.992 330 E CA -0.651 55.771 56.400 0.037 0.000 0.803 330 E CB 0.799 30.473 29.700 -0.043 0.000 1.090 330 E HN -0.150 nan 8.360 nan 0.000 0.396 331 F N 5.353 125.067 119.950 -0.394 0.000 2.421 331 F HA 0.290 4.815 4.527 -0.003 0.000 0.358 331 F C -0.524 175.028 175.800 -0.414 0.000 1.115 331 F CA -0.349 57.273 58.000 -0.630 0.000 1.160 331 F CB 0.572 38.986 39.000 -0.977 0.000 1.123 331 F HN 0.415 nan 8.300 nan 0.000 0.508 332 N N 7.223 125.543 118.700 -0.633 0.000 2.577 332 N HA 0.111 4.849 4.740 -0.003 0.000 0.275 332 N C 0.441 175.734 175.510 -0.361 0.000 1.091 332 N CA -0.588 52.257 53.050 -0.341 0.000 0.843 332 N CB 1.065 39.391 38.487 -0.268 0.000 1.295 332 N HN 0.827 nan 8.380 nan 0.000 0.530 333 M N 1.217 120.745 119.600 -0.120 0.000 2.446 333 M HA 0.057 4.536 4.480 -0.003 0.000 0.263 333 M C -0.478 175.857 176.300 0.057 0.000 1.066 333 M CA 1.381 56.701 55.300 0.033 0.000 1.087 333 M CB 0.050 32.844 32.600 0.323 0.000 1.406 333 M HN 0.138 nan 8.290 nan 0.000 0.459 334 N N 1.789 120.485 118.700 -0.006 0.000 2.268 334 N HA 0.081 4.820 4.740 -0.003 0.000 0.204 334 N C 0.085 175.550 175.510 -0.075 0.000 1.124 334 N CA -0.035 53.019 53.050 0.006 0.000 0.838 334 N CB -0.041 38.450 38.487 0.007 0.000 0.994 334 N HN 0.523 nan 8.380 nan 0.000 0.489 335 R N 1.914 122.289 120.500 -0.208 0.000 2.619 335 R HA -0.042 4.296 4.340 -0.003 0.000 0.268 335 R C 0.003 176.060 176.300 -0.404 0.000 0.990 335 R CA 0.277 56.137 56.100 -0.401 0.000 1.092 335 R CB 0.536 30.395 30.300 -0.734 0.000 0.935 335 R HN -0.128 nan 8.270 nan 0.000 0.415 336 K N 4.771 124.990 120.400 -0.301 0.000 2.284 336 K HA 0.074 4.392 4.320 -0.003 0.000 0.287 336 K C -1.068 175.411 176.600 -0.202 0.000 1.081 336 K CA -0.422 55.778 56.287 -0.146 0.000 0.910 336 K CB 0.483 32.941 32.500 -0.070 0.000 1.088 336 K HN 0.421 nan 8.250 nan 0.000 0.478 337 W N 5.959 127.288 121.300 0.048 0.000 2.238 337 W HA 0.164 4.822 4.660 -0.002 0.000 0.321 337 W C -1.395 175.159 176.519 0.059 0.000 1.293 337 W CA -1.223 56.176 57.345 0.090 0.000 1.204 337 W CB 0.201 29.715 29.460 0.091 0.000 1.167 337 W HN 0.526 nan 8.180 nan 0.000 0.553 338 P HA 0.247 nan 4.420 nan 0.000 0.279 338 P C -2.020 175.345 177.300 0.108 0.000 1.282 338 P CA -1.094 62.050 63.100 0.074 0.000 0.788 338 P CB 0.459 32.078 31.700 -0.135 0.000 1.139 339 P HA -0.000 nan 4.420 nan 0.000 0.225 339 P C 0.061 177.393 177.300 0.054 0.000 1.156 339 P CA 1.028 64.158 63.100 0.050 0.000 0.787 339 P CB 0.095 31.808 31.700 0.021 0.000 0.802 340 Q N 0.776 120.556 119.800 -0.034 0.000 2.313 340 Q HA 0.155 4.493 4.340 -0.003 0.000 0.266 340 Q C -0.230 175.850 176.000 0.132 0.000 0.989 340 Q CA 0.197 55.966 55.803 -0.057 0.000 0.890 340 Q CB -0.186 28.279 28.738 -0.456 0.000 1.200 340 Q HN 0.046 nan 8.270 nan 0.000 0.396 341 D N 4.382 124.939 120.400 0.262 0.000 2.425 341 D HA 0.099 4.738 4.640 -0.003 0.000 0.247 341 D C -2.152 174.445 176.300 0.495 0.000 1.147 341 D CA -1.346 52.864 54.000 0.349 0.000 0.879 341 D CB 0.437 41.475 40.800 0.396 0.000 1.179 341 D HN 0.276 nan 8.370 nan 0.000 0.456 342 P HA 0.093 nan 4.420 nan 0.000 0.272 342 P C 0.064 177.555 177.300 0.319 0.000 1.230 342 P CA -0.189 63.202 63.100 0.484 0.000 0.788 342 P CB 0.812 32.663 31.700 0.252 0.000 0.949 343 L N 0.933 122.296 121.223 0.232 0.000 3.062 343 L HA 0.270 4.608 4.340 -0.003 0.000 0.255 343 L C 2.118 179.032 176.870 0.074 0.000 1.274 343 L CA -0.054 54.874 54.840 0.147 0.000 1.047 343 L CB -0.335 41.739 42.059 0.026 0.000 1.402 343 L HN 0.477 nan 8.230 nan 0.000 0.550 344 G N 0.142 108.960 108.800 0.030 0.000 2.448 344 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.219 344 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.219 344 G C 0.937 175.607 174.900 -0.385 0.000 1.127 344 G CA 0.648 45.632 45.100 -0.193 0.000 0.766 344 G HN 0.350 nan 8.290 nan 0.000 0.552 345 F N 0.854 120.835 119.950 0.052 0.000 2.647 345 F HA 0.446 4.971 4.527 -0.003 0.000 0.300 345 F C 1.521 177.358 175.800 0.061 0.000 1.106 345 F CA 0.138 58.161 58.000 0.037 0.000 1.313 345 F CB 0.581 39.583 39.000 0.003 0.000 1.007 345 F HN 0.370 nan 8.300 nan 0.000 0.536 346 G N 0.918 109.829 108.800 0.185 0.000 2.632 346 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.224 346 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.224 346 G C -1.204 173.885 174.900 0.315 0.000 1.341 346 G CA -0.538 44.677 45.100 0.191 0.000 0.880 346 G HN 0.152 nan 8.290 nan 0.000 0.566 347 F N -0.245 119.739 119.950 0.057 0.000 2.719 347 F HA 0.644 5.170 4.527 -0.002 0.000 0.309 347 F C 0.733 176.562 175.800 0.048 0.000 1.138 347 F CA 1.545 59.572 58.000 0.046 0.000 0.943 347 F CB 1.370 40.376 39.000 0.010 0.000 1.304 347 F HN 2.544 nan 8.300 nan 0.000 0.445 348 G N 3.396 111.913 108.800 -0.472 0.000 2.681 348 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.220 348 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.220 348 G C 0.061 174.890 174.900 -0.120 0.000 1.353 348 G CA 0.040 44.994 45.100 -0.244 0.000 0.872 348 G HN 0.704 nan 8.290 nan 0.000 0.557 349 D N -0.476 119.890 120.400 -0.057 0.000 2.158 349 D HA -0.081 4.557 4.640 -0.003 0.000 0.197 349 D C 1.855 178.161 176.300 0.011 0.000 0.995 349 D CA 1.684 55.667 54.000 -0.028 0.000 0.846 349 D CB -0.238 40.542 40.800 -0.034 0.000 0.941 349 D HN 0.550 nan 8.370 nan 0.000 0.456 350 H N 0.068 119.150 119.070 0.019 0.000 2.547 350 H HA 0.077 4.631 4.556 -0.003 0.000 0.266 350 H C 0.644 176.027 175.328 0.091 0.000 0.988 350 H CA -0.093 55.991 56.048 0.061 0.000 1.147 350 H CB 0.164 29.900 29.762 -0.043 0.000 1.365 350 H HN 0.069 nan 8.280 nan 0.000 0.589 351 R N 1.078 121.657 120.500 0.132 0.000 2.500 351 R HA -0.093 4.245 4.340 -0.003 0.000 0.281 351 R C -0.005 176.356 176.300 0.102 0.000 0.953 351 R CA -0.016 56.147 56.100 0.106 0.000 1.108 351 R CB 0.041 30.352 30.300 0.020 0.000 0.901 351 R HN 0.243 nan 8.270 nan 0.000 0.410 352 C N 6.340 125.723 119.300 0.139 0.000 1.986 352 C HA -0.128 4.330 4.460 -0.003 0.000 0.404 352 C C 2.240 177.224 174.990 -0.010 0.000 1.551 352 C CA 0.204 59.291 59.018 0.115 0.000 1.457 352 C CB -1.521 26.377 27.740 0.263 0.000 2.639 352 C HN 0.964 nan 8.230 nan 0.000 0.590 353 I N 4.945 125.493 120.570 -0.036 0.000 2.454 353 I HA -0.080 4.089 4.170 -0.003 0.000 0.254 353 I C 1.923 177.883 176.117 -0.262 0.000 1.156 353 I CA 1.889 63.089 61.300 -0.166 0.000 1.433 353 I CB 0.087 37.936 38.000 -0.251 0.000 1.082 353 I HN 0.865 nan 8.210 nan 0.000 0.432 354 A N -0.243 122.442 122.820 -0.224 0.000 2.545 354 A HA 0.076 4.395 4.320 -0.003 0.000 0.277 354 A C 1.756 179.277 177.584 -0.106 0.000 1.301 354 A CA -0.198 51.790 52.037 -0.081 0.000 0.935 354 A CB -0.407 18.577 19.000 -0.025 0.000 1.093 354 A HN 0.514 nan 8.150 nan 0.000 0.519 355 E N 0.097 120.093 120.200 -0.341 0.000 2.070 355 E HA -0.275 4.073 4.350 -0.003 0.000 0.197 355 E C 1.391 177.569 176.600 -0.703 0.000 1.004 355 E CA 1.751 57.641 56.400 -0.850 0.000 0.805 355 E CB -0.198 28.923 29.700 -0.966 0.000 0.744 355 E HN 0.775 nan 8.360 nan 0.000 0.451 356 H N -0.130 118.818 119.070 -0.204 0.000 2.389 356 H HA -0.113 4.441 4.556 -0.003 0.000 0.299 356 H C 2.286 177.595 175.328 -0.031 0.000 1.081 356 H CA 1.260 57.242 56.048 -0.110 0.000 1.345 356 H CB -0.375 29.362 29.762 -0.042 0.000 1.393 356 H HN 0.245 nan 8.280 nan 0.000 0.520 357 L N 1.244 122.551 121.223 0.140 0.000 2.027 357 L HA -0.024 4.315 4.340 -0.003 0.000 0.206 357 L C 2.568 179.505 176.870 0.111 0.000 1.074 357 L CA 1.796 56.729 54.840 0.155 0.000 0.745 357 L CB -0.892 41.322 42.059 0.259 0.000 0.898 357 L HN 0.161 nan 8.230 nan 0.000 0.433 358 A N -0.368 122.500 122.820 0.080 0.000 1.883 358 A HA -0.247 4.071 4.320 -0.003 0.000 0.217 358 A C 2.343 180.010 177.584 0.137 0.000 1.186 358 A CA 2.126 54.246 52.037 0.137 0.000 0.624 358 A CB -0.595 18.565 19.000 0.266 0.000 0.822 358 A HN 0.517 nan 8.150 nan 0.000 0.444 359 K N -0.494 119.926 120.400 0.033 0.000 2.097 359 K HA -0.068 4.251 4.320 -0.003 0.000 0.206 359 K C 2.299 178.969 176.600 0.116 0.000 1.049 359 K CA 1.063 57.401 56.287 0.084 0.000 0.933 359 K CB -0.324 32.167 32.500 -0.015 0.000 0.717 359 K HN 0.462 nan 8.250 nan 0.000 0.442 360 A N 1.762 124.638 122.820 0.093 0.000 1.933 360 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 360 A C 1.916 179.558 177.584 0.096 0.000 1.175 360 A CA 1.405 53.498 52.037 0.094 0.000 0.628 360 A CB -0.311 18.739 19.000 0.084 0.000 0.814 360 A HN 0.299 nan 8.150 nan 0.000 0.444 361 E N -0.162 120.095 120.200 0.095 0.000 2.051 361 E HA -0.147 4.202 4.350 -0.003 0.000 0.192 361 E C 1.992 178.649 176.600 0.096 0.000 0.991 361 E CA 1.220 57.660 56.400 0.066 0.000 0.799 361 E CB -0.306 29.428 29.700 0.057 0.000 0.748 361 E HN 0.626 nan 8.360 nan 0.000 0.449 362 L N 0.659 121.990 121.223 0.180 0.000 2.046 362 L HA -0.167 4.172 4.340 -0.003 0.000 0.208 362 L C 2.635 179.729 176.870 0.373 0.000 1.077 362 L CA 1.244 56.271 54.840 0.313 0.000 0.747 362 L CB -0.624 41.674 42.059 0.398 0.000 0.896 362 L HN 0.150 nan 8.230 nan 0.000 0.432 363 T N -1.178 113.549 114.554 0.288 0.000 2.720 363 T HA -0.185 4.164 4.350 -0.003 0.000 0.268 363 T C 1.892 176.716 174.700 0.206 0.000 1.037 363 T CA 1.934 64.200 62.100 0.277 0.000 1.144 363 T CB -0.288 68.695 68.868 0.190 0.000 0.864 363 T HN 0.355 nan 8.240 nan 0.000 0.444 364 T N 1.673 116.304 114.554 0.127 0.000 2.788 364 T HA -0.055 4.294 4.350 -0.003 0.000 0.268 364 T C 2.164 176.888 174.700 0.041 0.000 1.044 364 T CA 0.754 62.895 62.100 0.068 0.000 1.139 364 T CB -0.476 68.409 68.868 0.028 0.000 0.867 364 T HN 0.140 nan 8.240 nan 0.000 0.454 365 V N 0.637 120.555 119.914 0.007 0.000 2.261 365 V HA -0.099 4.019 4.120 -0.003 0.000 0.246 365 V C 1.901 177.844 176.094 -0.252 0.000 1.047 365 V CA 1.650 63.872 62.300 -0.131 0.000 1.015 365 V CB -0.615 31.018 31.823 -0.316 0.000 0.642 365 V HN 0.486 nan 8.190 nan 0.000 0.446 366 F N 0.461 120.537 119.950 0.210 0.000 2.811 366 F HA 0.000 4.526 4.527 -0.002 0.000 0.301 366 F C 2.184 178.072 175.800 0.147 0.000 1.151 366 F CA 0.780 58.901 58.000 0.201 0.000 1.412 366 F CB -0.154 39.016 39.000 0.283 0.000 1.113 366 F HN 0.265 nan 8.300 nan 0.000 0.579 367 S N -2.769 113.053 115.700 0.204 0.000 2.539 367 S HA 0.101 4.570 4.470 -0.003 0.000 0.221 367 S C 1.175 175.815 174.600 0.068 0.000 0.987 367 S CA 0.385 58.671 58.200 0.143 0.000 0.929 367 S CB -0.079 63.196 63.200 0.125 0.000 0.832 367 S HN 0.154 nan 8.310 nan 0.000 0.492 368 T N 1.423 115.986 114.554 0.017 0.000 3.075 368 T HA 0.265 4.613 4.350 -0.003 0.000 0.251 368 T C 1.315 175.912 174.700 -0.172 0.000 0.979 368 T CA 0.278 62.338 62.100 -0.067 0.000 1.033 368 T CB -0.401 68.423 68.868 -0.074 0.000 1.104 368 T HN 0.192 nan 8.240 nan 0.000 0.473 369 L N 1.456 122.531 121.223 -0.247 0.000 1.997 369 L HA -0.145 4.194 4.340 -0.003 0.000 0.216 369 L C 1.683 178.254 176.870 -0.497 0.000 1.074 369 L CA 2.071 56.619 54.840 -0.487 0.000 0.763 369 L CB -0.843 40.804 42.059 -0.687 0.000 0.890 369 L HN 0.374 nan 8.230 nan 0.000 0.434 370 Y N -1.740 118.525 120.300 -0.059 0.000 2.529 370 Y HA -0.007 4.541 4.550 -0.003 0.000 0.290 370 Y C 2.456 178.323 175.900 -0.056 0.000 1.177 370 Y CA 0.464 58.550 58.100 -0.022 0.000 1.305 370 Y CB -0.147 38.315 38.460 0.004 0.000 1.047 370 Y HN 0.336 nan 8.280 nan 0.000 0.522 371 Q N 0.763 120.548 119.800 -0.025 0.000 2.165 371 Q HA -0.070 4.269 4.340 -0.003 0.000 0.197 371 Q C 2.143 178.039 176.000 -0.173 0.000 0.952 371 Q CA 1.218 56.985 55.803 -0.060 0.000 0.848 371 Q CB 0.129 28.827 28.738 -0.067 0.000 0.931 371 Q HN 0.231 nan 8.270 nan 0.000 0.470 372 K N -0.898 119.288 120.400 -0.355 0.000 2.031 372 K HA 0.010 4.328 4.320 -0.003 0.000 0.205 372 K C -0.423 175.724 176.600 -0.755 0.000 1.049 372 K CA 0.970 56.851 56.287 -0.678 0.000 0.939 372 K CB 0.129 31.988 32.500 -1.068 0.000 0.717 372 K HN 0.124 nan 8.250 nan 0.000 0.438 373 F N 0.648 120.481 119.950 -0.195 0.000 2.453 373 F HA 0.326 4.852 4.527 -0.003 0.000 0.358 373 F C -1.990 173.812 175.800 0.004 0.000 1.129 373 F CA -2.392 55.533 58.000 -0.125 0.000 1.200 373 F CB 1.701 40.545 39.000 -0.260 0.000 1.431 373 F HN -0.007 nan 8.300 nan 0.000 0.503 374 P HA -0.145 nan 4.420 nan 0.000 0.219 374 P C 0.463 177.886 177.300 0.206 0.000 1.146 374 P CA 1.421 64.629 63.100 0.181 0.000 0.808 374 P CB 0.267 32.030 31.700 0.105 0.000 0.779 375 D N -1.015 119.509 120.400 0.206 0.000 2.427 375 D HA 0.095 4.733 4.640 -0.003 0.000 0.224 375 D C 0.450 176.863 176.300 0.188 0.000 1.157 375 D CA -0.356 53.745 54.000 0.167 0.000 0.828 375 D CB -0.144 40.728 40.800 0.121 0.000 0.974 375 D HN 0.122 nan 8.370 nan 0.000 0.498 376 L N 1.738 123.115 121.223 0.257 0.000 2.559 376 L HA 0.022 4.360 4.340 -0.003 0.000 0.274 376 L C 0.121 177.102 176.870 0.185 0.000 1.205 376 L CA 0.785 55.754 54.840 0.215 0.000 0.907 376 L CB 0.210 42.358 42.059 0.149 0.000 1.153 376 L HN -0.142 nan 8.230 nan 0.000 0.490 377 K N 3.998 124.463 120.400 0.108 0.000 2.498 377 K HA 0.433 4.751 4.320 -0.003 0.000 0.254 377 K C -1.591 175.031 176.600 0.037 0.000 0.933 377 K CA -0.879 55.450 56.287 0.071 0.000 0.806 377 K CB 1.893 34.414 32.500 0.037 0.000 1.301 377 K HN 0.365 nan 8.250 nan 0.000 0.432 378 V N 2.891 122.825 119.914 0.033 0.000 2.479 378 V HA 0.130 4.249 4.120 -0.003 0.000 0.281 378 V C 0.785 176.871 176.094 -0.014 0.000 1.031 378 V CA 0.136 62.441 62.300 0.009 0.000 1.038 378 V CB 0.755 32.581 31.823 0.006 0.000 0.981 378 V HN 0.845 nan 8.190 nan 0.000 0.478 379 A N 5.331 128.132 122.820 -0.031 0.000 3.019 379 A HA 0.575 4.893 4.320 -0.003 0.000 0.262 379 A C -0.095 177.466 177.584 -0.039 0.000 1.509 379 A CA -0.015 51.996 52.037 -0.044 0.000 1.159 379 A CB -0.133 18.826 19.000 -0.067 0.000 1.042 379 A HN 0.704 nan 8.150 nan 0.000 0.641 380 V N -0.055 119.841 119.914 -0.031 0.000 3.108 380 V HA 0.317 4.436 4.120 -0.003 0.000 0.287 380 V C -2.863 173.218 176.094 -0.022 0.000 1.436 380 V CA -1.645 60.638 62.300 -0.029 0.000 1.001 380 V CB 2.680 34.481 31.823 -0.036 0.000 1.141 380 V HN 0.351 nan 8.190 nan 0.000 0.443 381 P HA 0.213 nan 4.420 nan 0.000 0.263 381 P C 1.117 178.415 177.300 -0.003 0.000 1.195 381 P CA 0.189 63.285 63.100 -0.007 0.000 0.762 381 P CB 0.421 32.120 31.700 -0.002 0.000 0.799 382 L N 2.379 123.603 121.223 0.001 0.000 2.137 382 L HA -0.208 4.130 4.340 -0.003 0.000 0.213 382 L C 2.323 179.222 176.870 0.047 0.000 1.085 382 L CA 2.032 56.879 54.840 0.012 0.000 0.760 382 L CB -1.112 40.953 42.059 0.010 0.000 0.893 382 L HN 0.578 nan 8.230 nan 0.000 0.434 383 G N -0.798 108.029 108.800 0.046 0.000 2.679 383 G HA2 -0.130 3.829 3.960 -0.003 0.000 0.212 383 G HA3 -0.130 3.829 3.960 -0.003 0.000 0.212 383 G C 1.555 176.497 174.900 0.070 0.000 1.137 383 G CA 0.112 45.254 45.100 0.071 0.000 0.787 383 G HN 0.202 nan 8.290 nan 0.000 0.534 384 K N -0.032 120.388 120.400 0.033 0.000 2.358 384 K HA 0.245 4.563 4.320 -0.003 0.000 0.197 384 K C 0.689 177.275 176.600 -0.023 0.000 1.025 384 K CA -0.525 55.771 56.287 0.015 0.000 1.104 384 K CB 0.669 33.168 32.500 -0.002 0.000 0.855 384 K HN 0.297 nan 8.250 nan 0.000 0.531 385 I N 2.914 123.445 120.570 -0.066 0.000 2.919 385 I HA -0.192 3.976 4.170 -0.003 0.000 0.303 385 I C 0.796 176.739 176.117 -0.289 0.000 1.221 385 I CA 0.224 61.378 61.300 -0.243 0.000 1.444 385 I CB 0.016 37.740 38.000 -0.459 0.000 1.331 385 I HN -0.014 nan 8.210 nan 0.000 0.572 386 N N 6.891 125.432 118.700 -0.265 0.000 2.555 386 N HA 0.138 4.876 4.740 -0.003 0.000 0.244 386 N C -0.936 174.454 175.510 -0.200 0.000 1.114 386 N CA 0.027 52.984 53.050 -0.155 0.000 0.963 386 N CB -0.026 38.406 38.487 -0.091 0.000 1.276 386 N HN 0.248 nan 8.380 nan 0.000 0.510 387 Y N 0.146 120.441 120.300 -0.008 0.000 2.295 387 Y HA 0.167 4.715 4.550 -0.002 0.000 0.331 387 Y C 1.739 177.630 175.900 -0.015 0.000 1.311 387 Y CA -0.582 57.510 58.100 -0.013 0.000 1.430 387 Y CB 0.489 38.942 38.460 -0.011 0.000 1.339 387 Y HN 0.305 nan 8.280 nan 0.000 0.552 388 T N -0.281 114.377 114.554 0.173 0.000 2.802 388 T HA 0.228 4.576 4.350 -0.003 0.000 0.305 388 T C -2.557 172.184 174.700 0.068 0.000 1.053 388 T CA -1.750 60.398 62.100 0.080 0.000 1.058 388 T CB 0.352 69.251 68.868 0.052 0.000 0.988 388 T HN 0.246 nan 8.240 nan 0.000 0.539 389 P HA 0.101 nan 4.420 nan 0.000 0.264 389 P C 1.025 178.325 177.300 -0.001 0.000 1.183 389 P CA -0.158 62.950 63.100 0.013 0.000 0.763 389 P CB 0.252 31.950 31.700 -0.003 0.000 0.807 390 L N 1.866 123.083 121.223 -0.010 0.000 2.261 390 L HA -0.185 4.153 4.340 -0.003 0.000 0.216 390 L C 1.743 178.587 176.870 -0.043 0.000 1.114 390 L CA 1.364 56.185 54.840 -0.031 0.000 0.777 390 L CB -0.771 41.266 42.059 -0.036 0.000 0.910 390 L HN 0.529 nan 8.230 nan 0.000 0.440 391 N N -0.531 118.143 118.700 -0.044 0.000 2.398 391 N HA -0.027 4.712 4.740 -0.003 0.000 0.188 391 N C 0.622 176.085 175.510 -0.078 0.000 1.122 391 N CA 0.170 53.180 53.050 -0.066 0.000 0.866 391 N CB 0.236 38.687 38.487 -0.060 0.000 0.970 391 N HN 0.183 nan 8.380 nan 0.000 0.462 392 R N 0.158 120.626 120.500 -0.053 0.000 2.943 392 R HA 0.322 4.660 4.340 -0.003 0.000 0.246 392 R C -0.493 175.788 176.300 -0.031 0.000 1.201 392 R CA -0.699 55.373 56.100 -0.047 0.000 1.056 392 R CB 0.372 30.655 30.300 -0.029 0.000 1.243 392 R HN 0.110 nan 8.270 nan 0.000 0.498 393 D N 0.715 121.102 120.400 -0.021 0.000 2.400 393 D HA -0.022 4.617 4.640 -0.003 0.000 0.238 393 D C -0.065 176.240 176.300 0.008 0.000 1.157 393 D CA 0.125 54.123 54.000 -0.003 0.000 0.889 393 D CB 1.192 41.990 40.800 -0.004 0.000 1.199 393 D HN 0.015 nan 8.370 nan 0.000 0.436 394 V N 1.065 120.990 119.914 0.019 0.000 2.740 394 V HA 0.493 4.611 4.120 -0.003 0.000 0.303 394 V C 0.590 176.701 176.094 0.028 0.000 1.054 394 V CA 0.996 63.309 62.300 0.021 0.000 1.106 394 V CB 0.629 32.468 31.823 0.027 0.000 0.957 394 V HN 0.739 nan 8.190 nan 0.000 0.486 395 G N 5.307 114.148 108.800 0.068 0.000 2.322 395 G HA2 0.427 4.385 3.960 -0.003 0.000 0.295 395 G HA3 0.427 4.385 3.960 -0.003 0.000 0.295 395 G C -1.790 173.179 174.900 0.114 0.000 1.369 395 G CA -0.691 44.446 45.100 0.062 0.000 0.821 395 G HN 0.783 nan 8.290 nan 0.000 0.536 396 I N 0.658 121.249 120.570 0.034 0.000 2.533 396 I HA 0.283 4.451 4.170 -0.003 0.000 0.290 396 I C 1.004 177.100 176.117 -0.036 0.000 1.056 396 I CA -0.878 60.396 61.300 -0.043 0.000 1.057 396 I CB 2.329 40.260 38.000 -0.114 0.000 1.240 396 I HN 0.293 nan 8.210 nan 0.000 0.423 397 V N 3.634 123.520 119.914 -0.046 0.000 2.346 397 V HA -0.113 4.005 4.120 -0.003 0.000 0.244 397 V C 0.188 176.261 176.094 -0.036 0.000 1.037 397 V CA 1.584 63.865 62.300 -0.031 0.000 1.029 397 V CB -0.653 31.155 31.823 -0.024 0.000 0.663 397 V HN 0.980 nan 8.190 nan 0.000 0.454 398 D N -1.780 118.586 120.400 -0.056 0.000 2.661 398 D HA 0.521 5.159 4.640 -0.003 0.000 0.228 398 D C -1.222 175.039 176.300 -0.064 0.000 1.210 398 D CA -0.569 53.404 54.000 -0.045 0.000 0.826 398 D CB 2.164 42.943 40.800 -0.036 0.000 1.542 398 D HN -0.021 nan 8.370 nan 0.000 0.447 399 L N 1.268 122.466 121.223 -0.041 0.000 2.529 399 L HA 0.499 4.837 4.340 -0.003 0.000 0.260 399 L C -2.877 173.978 176.870 -0.025 0.000 0.997 399 L CA -1.554 53.260 54.840 -0.044 0.000 0.885 399 L CB 1.921 43.965 42.059 -0.026 0.000 1.185 399 L HN 0.289 nan 8.230 nan 0.000 0.442 400 P HA 0.324 nan 4.420 nan 0.000 0.276 400 P C -1.023 176.259 177.300 -0.029 0.000 1.235 400 P CA -0.059 63.022 63.100 -0.033 0.000 0.772 400 P CB 1.108 32.783 31.700 -0.042 0.000 0.871 401 V N 1.722 121.620 119.914 -0.026 0.000 3.102 401 V HA 0.808 4.927 4.120 -0.003 0.000 0.312 401 V C -0.411 175.625 176.094 -0.096 0.000 1.135 401 V CA -1.283 61.005 62.300 -0.019 0.000 1.022 401 V CB 1.995 33.837 31.823 0.032 0.000 1.056 401 V HN 0.446 nan 8.190 nan 0.000 0.436 402 I N 0.308 120.800 120.570 -0.130 0.000 2.828 402 I HA 0.996 5.164 4.170 -0.003 0.000 0.302 402 I C -0.768 175.193 176.117 -0.259 0.000 1.101 402 I CA -0.744 60.331 61.300 -0.376 0.000 1.031 402 I CB 2.200 40.043 38.000 -0.263 0.000 1.231 402 I HN 0.865 nan 8.210 nan 0.000 0.427 403 F N 0.000 119.837 119.950 -0.188 0.000 2.286 403 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 403 F CA 0.000 57.904 58.000 -0.159 0.000 1.383 403 F CB 0.000 38.735 39.000 -0.441 0.000 1.145 403 F HN 0.000 nan 8.300 nan 0.000 0.574