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 3ofl_1_A DATA FIRST_RESID 20 DATA SEQUENCE AVVNTDDYVT RTSIFYHAGS SRLLTVGDPY FRVPAGGGNK QDIPKVSAYQ DATA SEQUENCE YRVFRVQLPD PNKFGLPDTS IYNPETQRLV WACAGVEIGR GQPLGVGLSG DATA SEQUENCE HPFYNKLDDT ESSHAATSNV SEDVRDNVSV DYKQTQLCIL GCAPAIGEHW DATA SEQUENCE AKGTASKSRP LSQGDCPPLE LKNTVLEDGD MVDTGYGAMD FSTLQDTKCE DATA SEQUENCE VPLDICQSIC KYPDYLQMSA DPYGDSMFFC LRREQLFARH FWNRAGTMGD DATA SEQUENCE TVPQSLYIKG TGMRASPGSC VYSPSPSGSI VTSDSQLFNK PYWLHKAQGH DATA SEQUENCE NNGVCWHNQL FVTVVDTTRS TNLTICASTQ SPVPGQYDAT KFKQYSRHVE DATA SEQUENCE EYDLQFIFQL CTITLTADVM SYIQSMNSSI LEDWNXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXNK DPYDKLKFWN VDLKEKFSLD LDQYPLGRKF DATA SEQUENCE LVQAG 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.629 177.584 0.075 0.000 1.274 20 A CA 0.000 52.059 52.037 0.036 0.000 0.836 20 A CB 0.000 19.026 19.000 0.043 0.000 0.831 21 V N 1.736 121.650 119.914 -0.000 0.000 2.834 21 V HA 0.577 4.678 4.120 -0.032 0.000 0.301 21 V C 0.278 176.315 176.094 -0.095 0.000 1.066 21 V CA -0.249 62.051 62.300 -0.001 0.000 1.052 21 V CB 1.472 33.184 31.823 -0.186 0.000 1.021 21 V HN 0.837 nan 8.190 nan 0.000 0.480 22 V N 2.341 122.285 119.914 0.052 0.000 2.876 22 V HA 0.388 4.489 4.120 -0.032 0.000 0.312 22 V C 0.013 176.127 176.094 0.034 0.000 1.085 22 V CA -1.085 61.183 62.300 -0.053 0.000 0.945 22 V CB 2.034 33.838 31.823 -0.032 0.000 1.017 22 V HN 0.856 nan 8.190 nan 0.000 0.428 23 N N 2.149 120.865 118.700 0.027 0.000 2.440 23 N HA -0.026 4.695 4.740 -0.032 0.000 0.265 23 N C 1.565 177.098 175.510 0.038 0.000 1.239 23 N CA 0.879 54.015 53.050 0.143 0.000 0.909 23 N CB 1.705 40.288 38.487 0.160 0.000 1.066 23 N HN 1.036 nan 8.380 nan 0.000 0.474 24 T N 0.383 114.931 114.554 -0.011 0.000 2.760 24 T HA -0.204 4.127 4.350 -0.032 0.000 0.269 24 T C 0.841 175.283 174.700 -0.430 0.000 1.047 24 T CA 1.328 63.167 62.100 -0.436 0.000 1.139 24 T CB -0.069 68.692 68.868 -0.177 0.000 0.855 24 T HN 0.460 nan 8.240 nan 0.000 0.471 25 D N 1.466 121.771 120.400 -0.158 0.000 2.403 25 D HA -0.037 4.584 4.640 -0.032 0.000 0.227 25 D C 1.008 177.265 176.300 -0.072 0.000 0.995 25 D CA 0.751 54.693 54.000 -0.098 0.000 0.928 25 D CB -0.201 40.584 40.800 -0.024 0.000 0.887 25 D HN 0.524 nan 8.370 nan 0.000 0.529 26 D N -1.076 119.277 120.400 -0.079 0.000 2.389 26 D HA -0.013 4.607 4.640 -0.032 0.000 0.206 26 D C 1.018 177.374 176.300 0.094 0.000 1.055 26 D CA 0.268 54.281 54.000 0.021 0.000 0.856 26 D CB 0.251 41.088 40.800 0.063 0.000 0.957 26 D HN 0.471 nan 8.370 nan 0.000 0.509 27 Y N -2.308 117.999 120.300 0.013 0.000 2.767 27 Y HA 0.498 5.029 4.550 -0.032 0.000 0.254 27 Y C -0.422 175.525 175.900 0.078 0.000 1.133 27 Y CA -0.542 57.574 58.100 0.026 0.000 1.225 27 Y CB 0.294 38.746 38.460 -0.013 0.000 1.312 27 Y HN -0.311 nan 8.280 nan 0.000 0.560 28 V N 2.272 122.119 119.914 -0.112 0.000 2.320 28 V HA 0.253 4.354 4.120 -0.032 0.000 0.268 28 V C -0.109 175.951 176.094 -0.057 0.000 1.021 28 V CA -0.581 61.679 62.300 -0.067 0.000 0.813 28 V CB 0.836 32.551 31.823 -0.181 0.000 1.054 28 V HN 0.384 nan 8.190 nan 0.000 0.444 29 T N 4.785 119.330 114.554 -0.015 0.000 2.888 29 T HA 0.328 4.659 4.350 -0.032 0.000 0.301 29 T C 0.364 175.040 174.700 -0.040 0.000 1.001 29 T CA -0.071 62.018 62.100 -0.018 0.000 1.147 29 T CB 0.494 69.362 68.868 -0.001 0.000 0.931 29 T HN 0.487 nan 8.240 nan 0.000 0.541 30 R N 1.613 122.093 120.500 -0.034 0.000 2.457 30 R HA 0.509 4.830 4.340 -0.032 0.000 0.284 30 R C 1.171 177.440 176.300 -0.053 0.000 1.024 30 R CA -0.672 55.399 56.100 -0.048 0.000 1.025 30 R CB 0.947 31.235 30.300 -0.020 0.000 1.063 30 R HN 0.816 nan 8.270 nan 0.000 0.493 31 T N -2.185 112.310 114.554 -0.098 0.000 2.920 31 T HA 0.189 4.520 4.350 -0.032 0.000 0.292 31 T C 0.914 175.526 174.700 -0.146 0.000 1.093 31 T CA -0.445 61.598 62.100 -0.095 0.000 0.944 31 T CB 0.962 69.770 68.868 -0.100 0.000 1.605 31 T HN 0.527 nan 8.240 nan 0.000 0.590 32 S N -0.798 114.830 115.700 -0.120 0.000 2.749 32 S HA 0.326 4.776 4.470 -0.032 0.000 0.246 32 S C -0.016 174.500 174.600 -0.139 0.000 1.023 32 S CA -0.683 57.470 58.200 -0.079 0.000 1.012 32 S CB -0.226 63.025 63.200 0.085 0.000 0.942 32 S HN 0.545 nan 8.310 nan 0.000 0.531 33 I N 3.033 123.464 120.570 -0.232 0.000 2.301 33 I HA 0.472 4.623 4.170 -0.032 0.000 0.292 33 I C -0.704 175.332 176.117 -0.136 0.000 1.046 33 I CA -1.457 59.820 61.300 -0.038 0.000 1.282 33 I CB -0.926 37.157 38.000 0.139 0.000 1.409 33 I HN 0.154 nan 8.210 nan 0.000 0.484 34 F N 6.162 126.263 119.950 0.251 0.000 2.522 34 F HA 0.575 5.083 4.527 -0.032 0.000 0.324 34 F C -0.157 175.777 175.800 0.224 0.000 1.077 34 F CA -0.625 57.518 58.000 0.238 0.000 0.944 34 F CB 1.575 40.623 39.000 0.080 0.000 1.175 34 F HN 0.217 nan 8.300 nan 0.000 0.468 35 Y N 0.347 120.765 120.300 0.197 0.000 2.602 35 Y HA 0.430 4.961 4.550 -0.032 0.000 0.342 35 Y C -0.452 175.365 175.900 -0.138 0.000 1.029 35 Y CA -1.080 57.060 58.100 0.067 0.000 1.080 35 Y CB 1.616 40.125 38.460 0.082 0.000 1.284 35 Y HN 0.493 nan 8.280 nan 0.000 0.485 36 H N 0.952 119.923 119.070 -0.166 0.000 2.600 36 H HA 0.848 5.385 4.556 -0.032 0.000 0.357 36 H C -1.909 173.089 175.328 -0.550 0.000 1.106 36 H CA -0.773 55.041 56.048 -0.390 0.000 1.193 36 H CB 1.624 31.124 29.762 -0.437 0.000 1.594 36 H HN 0.813 nan 8.280 nan 0.000 0.526 37 A N 3.100 125.340 122.820 -0.966 0.000 2.455 37 A HA 0.694 4.994 4.320 -0.032 0.000 0.300 37 A C -0.776 176.500 177.584 -0.513 0.000 1.040 37 A CA -0.126 51.531 52.037 -0.633 0.000 0.697 37 A CB 1.752 20.260 19.000 -0.821 0.000 1.265 37 A HN 0.856 nan 8.150 nan 0.000 0.407 38 G N 0.493 109.182 108.800 -0.185 0.000 2.667 38 G HA2 0.621 4.562 3.960 -0.032 0.000 0.298 38 G HA3 0.621 4.562 3.960 -0.032 0.000 0.298 38 G C -0.130 174.770 174.900 -0.000 0.000 1.377 38 G CA 0.211 45.264 45.100 -0.078 0.000 0.964 38 G HN 1.511 nan 8.290 nan 0.000 0.493 39 S N 0.288 115.973 115.700 -0.025 0.000 2.634 39 S HA 0.547 4.998 4.470 -0.032 0.000 0.261 39 S C 1.584 176.180 174.600 -0.007 0.000 1.271 39 S CA 0.458 58.641 58.200 -0.027 0.000 0.985 39 S CB 1.224 64.356 63.200 -0.114 0.000 0.968 39 S HN 1.357 nan 8.310 nan 0.000 0.568 40 S N 0.790 116.498 115.700 0.012 0.000 2.269 40 S HA 0.141 4.592 4.470 -0.032 0.000 0.167 40 S C 0.597 175.201 174.600 0.006 0.000 1.319 40 S CA -0.104 58.115 58.200 0.031 0.000 2.086 40 S CB -0.489 62.742 63.200 0.051 0.000 0.582 40 S HN 0.949 nan 8.310 nan 0.000 0.360 41 R N 0.440 120.952 120.500 0.021 0.000 2.575 41 R HA 0.434 4.755 4.340 -0.032 0.000 0.292 41 R C -1.660 174.674 176.300 0.056 0.000 1.246 41 R CA -0.424 55.685 56.100 0.014 0.000 0.973 41 R CB 0.346 30.660 30.300 0.023 0.000 1.187 41 R HN 0.527 nan 8.270 nan 0.000 0.478 42 L N 4.771 126.010 121.223 0.026 0.000 2.410 42 L HA 0.344 4.665 4.340 -0.032 0.000 0.273 42 L C -0.333 176.687 176.870 0.250 0.000 1.152 42 L CA -0.282 54.640 54.840 0.136 0.000 0.855 42 L CB 0.676 42.604 42.059 -0.218 0.000 1.129 42 L HN 0.476 nan 8.230 nan 0.000 0.463 43 L N 2.957 124.413 121.223 0.389 0.000 2.465 43 L HA 0.791 5.112 4.340 -0.032 0.000 0.257 43 L C -0.692 176.366 176.870 0.313 0.000 0.988 43 L CA 0.080 55.100 54.840 0.300 0.000 0.827 43 L CB 2.650 44.803 42.059 0.156 0.000 1.397 43 L HN 0.597 nan 8.230 nan 0.000 0.410 44 T N 2.486 117.169 114.554 0.214 0.000 3.225 44 T HA 0.648 4.978 4.350 -0.032 0.000 0.356 44 T C -1.737 172.979 174.700 0.027 0.000 1.460 44 T CA 0.103 62.263 62.100 0.099 0.000 1.126 44 T CB 0.795 69.704 68.868 0.069 0.000 1.321 44 T HN 1.194 nan 8.240 nan 0.000 0.478 45 V N 1.409 121.317 119.914 -0.010 0.000 3.001 45 V HA 1.131 5.232 4.120 -0.032 0.000 0.314 45 V C 0.253 176.327 176.094 -0.034 0.000 1.099 45 V CA 0.101 62.381 62.300 -0.032 0.000 0.989 45 V CB 1.340 33.149 31.823 -0.023 0.000 1.040 45 V HN 1.550 nan 8.190 nan 0.000 0.434 46 G N 0.593 109.373 108.800 -0.033 0.000 2.321 46 G HA2 0.300 4.241 3.960 -0.032 0.000 0.296 46 G HA3 0.300 4.241 3.960 -0.032 0.000 0.296 46 G C -1.954 172.911 174.900 -0.058 0.000 1.287 46 G CA -0.268 44.809 45.100 -0.038 0.000 0.846 46 G HN 0.978 nan 8.290 nan 0.000 0.508 47 D N 0.412 120.748 120.400 -0.107 0.000 2.345 47 D HA 0.318 4.939 4.640 -0.032 0.000 0.247 47 D C -1.263 174.889 176.300 -0.247 0.000 1.108 47 D CA -1.518 52.343 54.000 -0.232 0.000 0.894 47 D CB 2.280 42.867 40.800 -0.354 0.000 1.203 47 D HN 0.059 nan 8.370 nan 0.000 0.430 48 P HA -0.015 nan 4.420 nan 0.000 0.245 48 P C 0.525 177.691 177.300 -0.224 0.000 1.206 48 P CA 0.654 63.556 63.100 -0.330 0.000 0.781 48 P CB 0.137 31.544 31.700 -0.488 0.000 0.994 49 Y N -0.349 119.838 120.300 -0.188 0.000 2.581 49 Y HA 0.263 4.793 4.550 -0.033 0.000 0.271 49 Y C 0.899 176.831 175.900 0.054 0.000 1.100 49 Y CA -0.700 57.350 58.100 -0.083 0.000 1.281 49 Y CB 0.446 38.859 38.460 -0.078 0.000 1.237 49 Y HN -0.179 nan 8.280 nan 0.000 0.514 50 F N -0.846 119.209 119.950 0.175 0.000 2.725 50 F HA 0.463 4.971 4.527 -0.032 0.000 0.309 50 F C -1.024 174.821 175.800 0.075 0.000 1.132 50 F CA -2.191 55.875 58.000 0.110 0.000 0.957 50 F CB 0.642 39.699 39.000 0.095 0.000 1.286 50 F HN -0.199 nan 8.300 nan 0.000 0.440 51 R N 1.003 121.667 120.500 0.274 0.000 2.543 51 R HA 0.682 5.002 4.340 -0.032 0.000 0.277 51 R C -1.459 175.002 176.300 0.268 0.000 1.074 51 R CA -0.696 55.507 56.100 0.171 0.000 1.076 51 R CB 1.108 31.474 30.300 0.110 0.000 0.993 51 R HN 0.538 nan 8.270 nan 0.000 0.459 52 V N 4.944 124.965 119.914 0.179 0.000 2.348 52 V HA 0.226 4.327 4.120 -0.032 0.000 0.270 52 V C -1.941 174.229 176.094 0.126 0.000 1.037 52 V CA -2.222 60.201 62.300 0.204 0.000 0.872 52 V CB 1.021 32.948 31.823 0.172 0.000 1.002 52 V HN 0.801 nan 8.190 nan 0.000 0.464 53 P HA 0.030 nan 4.420 nan 0.000 0.256 53 P C 0.266 177.602 177.300 0.060 0.000 1.173 53 P CA 0.456 63.598 63.100 0.071 0.000 0.768 53 P CB 0.291 32.026 31.700 0.058 0.000 0.758 54 A N 4.498 127.344 122.820 0.044 0.000 2.583 54 A HA 0.320 4.621 4.320 -0.032 0.000 0.231 54 A C 1.861 179.464 177.584 0.032 0.000 1.065 54 A CA 0.742 52.799 52.037 0.034 0.000 0.760 54 A CB -1.066 17.947 19.000 0.021 0.000 1.001 54 A HN 0.886 nan 8.150 nan 0.000 0.509 55 G N 0.806 109.623 108.800 0.029 0.000 2.238 55 G HA2 -0.240 3.701 3.960 -0.032 0.000 0.270 55 G HA3 -0.240 3.701 3.960 -0.032 0.000 0.270 55 G C 1.526 176.444 174.900 0.031 0.000 0.977 55 G CA 1.520 46.635 45.100 0.026 0.000 0.639 55 G HN 2.040 nan 8.290 nan 0.000 0.544 56 G N -0.169 108.655 108.800 0.041 0.000 2.450 56 G HA2 0.237 4.178 3.960 -0.032 0.000 0.220 56 G HA3 0.237 4.178 3.960 -0.032 0.000 0.220 56 G C 1.448 176.377 174.900 0.048 0.000 1.130 56 G CA 1.964 47.090 45.100 0.043 0.000 0.760 56 G HN 1.607 nan 8.290 nan 0.000 0.557 57 G N -0.631 108.203 108.800 0.056 0.000 2.599 57 G HA2 0.282 4.223 3.960 -0.032 0.000 0.196 57 G HA3 0.282 4.223 3.960 -0.032 0.000 0.196 57 G C 0.201 175.125 174.900 0.040 0.000 1.148 57 G CA 0.529 45.664 45.100 0.059 0.000 0.809 57 G HN 0.605 nan 8.290 nan 0.000 0.764 58 N N -0.204 118.517 118.700 0.035 0.000 2.825 58 N HA 0.226 4.947 4.740 -0.032 0.000 0.253 58 N C -1.129 174.390 175.510 0.015 0.000 1.426 58 N CA -0.803 52.257 53.050 0.016 0.000 0.851 58 N CB 1.602 40.090 38.487 0.001 0.000 1.470 58 N HN 0.045 nan 8.380 nan 0.000 0.517 59 K N -0.012 120.392 120.400 0.006 0.000 2.187 59 K HA -0.010 4.291 4.320 -0.032 0.000 0.247 59 K C -0.474 176.128 176.600 0.004 0.000 1.019 59 K CA 0.073 56.363 56.287 0.005 0.000 0.893 59 K CB 0.205 32.705 32.500 0.001 0.000 1.025 59 K HN 0.738 nan 8.250 nan 0.000 0.500 60 Q N 1.712 121.513 119.800 0.003 0.000 2.981 60 Q HA -0.221 4.099 4.340 -0.032 0.000 0.086 60 Q C -1.222 174.780 176.000 0.004 0.000 1.576 60 Q CA 1.020 56.823 55.803 -0.001 0.000 0.394 60 Q CB -0.562 28.172 28.738 -0.007 0.000 0.614 60 Q HN 0.654 nan 8.270 nan 0.000 0.320 61 D N 3.598 124.002 120.400 0.007 0.000 2.515 61 D HA -0.025 4.595 4.640 -0.032 0.000 0.230 61 D C 0.454 176.759 176.300 0.008 0.000 1.181 61 D CA 0.646 54.655 54.000 0.015 0.000 0.875 61 D CB 0.392 41.199 40.800 0.013 0.000 1.213 61 D HN 0.425 nan 8.370 nan 0.000 0.478 62 I N 2.770 123.352 120.570 0.020 0.000 2.337 62 I HA 0.209 4.359 4.170 -0.032 0.000 0.285 62 I C -2.214 173.904 176.117 0.002 0.000 1.041 62 I CA -2.461 58.842 61.300 0.006 0.000 1.199 62 I CB 0.391 38.399 38.000 0.014 0.000 1.370 62 I HN -0.122 nan 8.210 nan 0.000 0.470 63 P HA -0.006 nan 4.420 nan 0.000 0.265 63 P C -0.043 177.250 177.300 -0.013 0.000 1.187 63 P CA -0.133 62.956 63.100 -0.018 0.000 0.766 63 P CB 0.658 32.328 31.700 -0.049 0.000 0.820 64 K N 2.995 123.401 120.400 0.010 0.000 2.338 64 K HA 0.259 4.560 4.320 -0.032 0.000 0.290 64 K C -1.244 175.376 176.600 0.033 0.000 1.069 64 K CA -0.267 56.031 56.287 0.020 0.000 0.941 64 K CB -0.012 32.530 32.500 0.070 0.000 1.023 64 K HN 0.175 nan 8.250 nan 0.000 0.477 65 V N 3.560 123.494 119.914 0.032 0.000 2.376 65 V HA 0.253 4.354 4.120 -0.032 0.000 0.287 65 V C -0.380 175.819 176.094 0.175 0.000 1.015 65 V CA -0.693 61.650 62.300 0.072 0.000 0.834 65 V CB 1.258 33.093 31.823 0.019 0.000 1.001 65 V HN 0.811 nan 8.190 nan 0.000 0.428 66 S N 3.160 118.998 115.700 0.230 0.000 2.638 66 S HA 0.791 5.241 4.470 -0.032 0.000 0.302 66 S C 1.010 175.802 174.600 0.321 0.000 1.096 66 S CA 0.250 58.643 58.200 0.322 0.000 0.953 66 S CB 2.179 65.555 63.200 0.293 0.000 1.107 66 S HN 0.887 nan 8.310 nan 0.000 0.503 67 A N 1.367 124.321 122.820 0.223 0.000 2.081 67 A HA 0.252 4.553 4.320 -0.032 0.000 0.214 67 A C 0.180 177.645 177.584 -0.197 0.000 1.158 67 A CA 0.581 52.630 52.037 0.021 0.000 0.724 67 A CB -0.433 18.420 19.000 -0.246 0.000 0.826 67 A HN 0.784 nan 8.150 nan 0.000 0.463 68 Y N 1.357 121.758 120.300 0.167 0.000 2.928 68 Y HA 0.357 4.886 4.550 -0.035 0.000 0.390 68 Y C 0.340 176.277 175.900 0.062 0.000 1.101 68 Y CA -0.336 57.824 58.100 0.099 0.000 1.777 68 Y CB -0.221 38.298 38.460 0.098 0.000 1.720 68 Y HN 0.521 nan 8.280 nan 0.000 0.484 69 Q N -1.734 118.147 119.800 0.135 0.000 2.340 69 Q HA 0.397 4.717 4.340 -0.032 0.000 0.276 69 Q C -1.543 174.510 176.000 0.088 0.000 1.048 69 Q CA -1.261 54.623 55.803 0.135 0.000 0.832 69 Q CB 1.354 30.199 28.738 0.179 0.000 1.373 69 Q HN 0.206 nan 8.270 nan 0.000 0.409 70 Y N 0.911 121.265 120.300 0.090 0.000 2.578 70 Y HA 0.146 4.677 4.550 -0.030 0.000 0.339 70 Y C 0.485 176.382 175.900 -0.007 0.000 1.231 70 Y CA 0.078 58.209 58.100 0.051 0.000 1.461 70 Y CB 0.666 39.148 38.460 0.036 0.000 1.323 70 Y HN 0.313 nan 8.280 nan 0.000 0.590 71 R N 2.151 122.687 120.500 0.061 0.000 2.337 71 R HA 0.444 4.765 4.340 -0.032 0.000 0.319 71 R C -1.738 174.338 176.300 -0.374 0.000 0.954 71 R CA -0.716 55.232 56.100 -0.253 0.000 0.840 71 R CB 1.358 31.369 30.300 -0.482 0.000 1.164 71 R HN 0.415 nan 8.270 nan 0.000 0.472 72 V N 5.492 125.219 119.914 -0.311 0.000 2.326 72 V HA 0.418 4.518 4.120 -0.032 0.000 0.281 72 V C -0.400 175.528 176.094 -0.278 0.000 1.015 72 V CA -0.679 61.517 62.300 -0.173 0.000 0.823 72 V CB 0.808 32.715 31.823 0.140 0.000 1.009 72 V HN 0.465 nan 8.190 nan 0.000 0.436 73 F N 3.435 123.360 119.950 -0.041 0.000 2.404 73 F HA 0.571 5.078 4.527 -0.033 0.000 0.339 73 F C 0.719 176.356 175.800 -0.271 0.000 1.105 73 F CA -0.599 57.327 58.000 -0.123 0.000 1.087 73 F CB 1.223 40.082 39.000 -0.234 0.000 1.143 73 F HN 0.317 nan 8.300 nan 0.000 0.491 74 R N 3.375 123.776 120.500 -0.166 0.000 2.278 74 R HA 0.470 4.790 4.340 -0.032 0.000 0.322 74 R C -1.575 174.527 176.300 -0.329 0.000 1.058 74 R CA -0.384 55.358 56.100 -0.597 0.000 0.991 74 R CB 0.579 30.502 30.300 -0.628 0.000 1.140 74 R HN 0.586 nan 8.270 nan 0.000 0.518 75 V N 4.492 124.210 119.914 -0.328 0.000 2.439 75 V HA 0.030 4.131 4.120 -0.032 0.000 0.271 75 V C 0.219 176.168 176.094 -0.242 0.000 1.040 75 V CA -0.066 62.092 62.300 -0.237 0.000 1.002 75 V CB 1.141 32.781 31.823 -0.304 0.000 1.000 75 V HN 0.653 nan 8.190 nan 0.000 0.477 76 Q N 5.193 124.896 119.800 -0.162 0.000 2.390 76 Q HA 0.501 4.822 4.340 -0.032 0.000 0.249 76 Q C -0.786 175.124 176.000 -0.150 0.000 0.996 76 Q CA -0.002 55.725 55.803 -0.128 0.000 0.899 76 Q CB 0.878 29.576 28.738 -0.066 0.000 1.216 76 Q HN 0.703 nan 8.270 nan 0.000 0.465 77 L N 5.420 126.521 121.223 -0.204 0.000 2.439 77 L HA 0.647 4.968 4.340 -0.032 0.000 0.259 77 L C -1.878 174.811 176.870 -0.302 0.000 1.129 77 L CA -2.234 52.406 54.840 -0.333 0.000 0.803 77 L CB 0.799 42.566 42.059 -0.487 0.000 1.161 77 L HN 0.568 nan 8.230 nan 0.000 0.462 78 P HA 0.031 nan 4.420 nan 0.000 0.282 78 P C -1.144 176.015 177.300 -0.235 0.000 1.249 78 P CA -0.429 62.425 63.100 -0.411 0.000 0.806 78 P CB 0.981 32.230 31.700 -0.751 0.000 0.984 79 D N 4.164 124.474 120.400 -0.150 0.000 2.363 79 D HA 0.002 4.622 4.640 -0.032 0.000 0.263 79 D C -0.939 175.231 176.300 -0.216 0.000 1.258 79 D CA -1.784 52.142 54.000 -0.122 0.000 0.907 79 D CB 0.615 41.395 40.800 -0.034 0.000 1.107 79 D HN 0.225 nan 8.370 nan 0.000 0.495 80 P HA -0.171 nan 4.420 nan 0.000 0.219 80 P C 0.755 177.847 177.300 -0.346 0.000 1.146 80 P CA 0.857 63.550 63.100 -0.679 0.000 0.808 80 P CB 0.566 31.458 31.700 -1.347 0.000 0.779 81 N N 1.013 119.558 118.700 -0.258 0.000 2.148 81 N HA -0.058 4.662 4.740 -0.032 0.000 0.186 81 N C 1.261 176.760 175.510 -0.019 0.000 1.031 81 N CA 1.080 54.039 53.050 -0.150 0.000 0.848 81 N CB -0.426 37.980 38.487 -0.136 0.000 1.005 81 N HN 0.309 nan 8.380 nan 0.000 0.427 82 K N 0.224 120.632 120.400 0.012 0.000 2.665 82 K HA 0.088 4.388 4.320 -0.032 0.000 0.214 82 K C -0.478 176.194 176.600 0.120 0.000 1.032 82 K CA -0.158 56.160 56.287 0.052 0.000 1.198 82 K CB -0.238 32.290 32.500 0.046 0.000 0.941 82 K HN 0.035 nan 8.250 nan 0.000 0.491 83 F N 0.700 120.598 119.950 -0.087 0.000 2.469 83 F HA 0.434 4.942 4.527 -0.032 0.000 0.332 83 F C 0.482 176.261 175.800 -0.034 0.000 1.103 83 F CA -1.390 56.568 58.000 -0.071 0.000 0.979 83 F CB 1.219 40.144 39.000 -0.124 0.000 1.137 83 F HN 0.004 nan 8.300 nan 0.000 0.463 84 G N 6.796 115.224 108.800 -0.619 0.000 2.334 84 G HA2 0.392 4.332 3.960 -0.032 0.000 0.261 84 G HA3 0.392 4.332 3.960 -0.032 0.000 0.261 84 G C -0.692 173.872 174.900 -0.559 0.000 1.257 84 G CA -0.439 44.378 45.100 -0.473 0.000 0.935 84 G HN 0.700 nan 8.290 nan 0.000 0.480 85 L N 4.033 125.133 121.223 -0.205 0.000 2.375 85 L HA 0.356 4.676 4.340 -0.032 0.000 0.268 85 L C -0.696 176.179 176.870 0.009 0.000 1.058 85 L CA -1.953 52.862 54.840 -0.042 0.000 0.803 85 L CB 2.078 44.149 42.059 0.020 0.000 1.212 85 L HN 0.402 nan 8.230 nan 0.000 0.451 86 P HA -0.084 nan 4.420 nan 0.000 0.228 86 P C -0.541 176.784 177.300 0.041 0.000 1.151 86 P CA 1.039 64.176 63.100 0.062 0.000 0.770 86 P CB 0.121 31.871 31.700 0.082 0.000 0.786 87 D N -2.264 118.163 120.400 0.045 0.000 2.711 87 D HA 0.078 4.698 4.640 -0.032 0.000 0.204 87 D C -0.689 175.643 176.300 0.054 0.000 1.257 87 D CA -0.342 53.681 54.000 0.039 0.000 0.808 87 D CB 0.106 40.931 40.800 0.042 0.000 1.780 87 D HN -0.383 nan 8.370 nan 0.000 0.537 88 T N 1.647 116.232 114.554 0.051 0.000 3.284 88 T HA 0.239 4.570 4.350 -0.032 0.000 0.249 88 T C 0.793 175.551 174.700 0.097 0.000 0.944 88 T CA 0.337 62.495 62.100 0.096 0.000 0.919 88 T CB -0.220 68.690 68.868 0.069 0.000 1.089 88 T HN 0.387 nan 8.240 nan 0.000 0.576 89 S N 0.056 115.805 115.700 0.082 0.000 2.711 89 S HA 0.264 4.714 4.470 -0.032 0.000 0.247 89 S C 1.167 175.819 174.600 0.087 0.000 1.079 89 S CA -0.519 57.714 58.200 0.054 0.000 1.050 89 S CB -0.267 62.945 63.200 0.021 0.000 0.885 89 S HN 0.246 nan 8.310 nan 0.000 0.498 90 I N 1.330 121.994 120.570 0.157 0.000 3.226 90 I HA 0.244 4.395 4.170 -0.032 0.000 0.277 90 I C 0.816 177.052 176.117 0.198 0.000 1.243 90 I CA 0.421 61.794 61.300 0.122 0.000 1.459 90 I CB -1.299 36.731 38.000 0.050 0.000 1.093 90 I HN 0.723 nan 8.210 nan 0.000 0.453 91 Y N -0.633 119.631 120.300 -0.059 0.000 2.853 91 Y HA 0.523 5.054 4.550 -0.032 0.000 0.326 91 Y C -0.870 174.990 175.900 -0.067 0.000 1.384 91 Y CA -1.643 56.414 58.100 -0.071 0.000 1.077 91 Y CB 1.017 39.415 38.460 -0.103 0.000 1.395 91 Y HN -0.088 nan 8.280 nan 0.000 0.451 92 N N 2.669 121.128 118.700 -0.402 0.000 2.564 92 N HA 0.385 5.106 4.740 -0.032 0.000 0.248 92 N C -2.334 172.770 175.510 -0.676 0.000 0.986 92 N CA -2.865 49.887 53.050 -0.497 0.000 0.921 92 N CB 1.687 40.042 38.487 -0.220 0.000 1.136 92 N HN 0.412 nan 8.380 nan 0.000 0.509 93 P HA -0.130 nan 4.420 nan 0.000 0.231 93 P C 0.139 177.278 177.300 -0.269 0.000 1.154 93 P CA 0.980 63.714 63.100 -0.609 0.000 0.762 93 P CB 0.540 31.963 31.700 -0.461 0.000 0.790 94 E N -0.450 119.608 120.200 -0.236 0.000 2.127 94 E HA -0.015 4.315 4.350 -0.032 0.000 0.191 94 E C 1.811 178.353 176.600 -0.095 0.000 0.964 94 E CA 1.631 57.951 56.400 -0.133 0.000 0.832 94 E CB -0.517 29.115 29.700 -0.113 0.000 0.790 94 E HN 0.387 nan 8.360 nan 0.000 0.465 95 T N -1.559 112.934 114.554 -0.101 0.000 3.054 95 T HA 0.139 4.470 4.350 -0.032 0.000 0.255 95 T C 0.728 175.403 174.700 -0.041 0.000 1.035 95 T CA -0.335 61.731 62.100 -0.055 0.000 0.941 95 T CB 0.304 69.147 68.868 -0.041 0.000 1.026 95 T HN 0.079 nan 8.240 nan 0.000 0.533 96 Q N -0.294 119.473 119.800 -0.055 0.000 2.565 96 Q HA 0.706 5.026 4.340 -0.032 0.000 0.294 96 Q C -1.460 174.511 176.000 -0.048 0.000 1.005 96 Q CA -1.418 54.371 55.803 -0.024 0.000 0.771 96 Q CB 1.642 30.409 28.738 0.048 0.000 1.486 96 Q HN -0.080 nan 8.270 nan 0.000 0.422 97 R N 0.291 120.650 120.500 -0.236 0.000 2.888 97 R HA 0.652 4.972 4.340 -0.032 0.000 0.266 97 R C -0.919 175.071 176.300 -0.518 0.000 1.020 97 R CA -0.878 54.893 56.100 -0.548 0.000 0.963 97 R CB 1.615 31.053 30.300 -1.437 0.000 1.197 97 R HN 0.651 nan 8.270 nan 0.000 0.481 98 L N 0.955 121.806 121.223 -0.620 0.000 2.331 98 L HA 0.699 5.019 4.340 -0.032 0.000 0.275 98 L C -0.415 176.170 176.870 -0.475 0.000 1.022 98 L CA -1.027 53.456 54.840 -0.595 0.000 0.812 98 L CB 1.959 43.545 42.059 -0.788 0.000 1.257 98 L HN 0.151 nan 8.230 nan 0.000 0.435 99 V N -0.235 119.427 119.914 -0.421 0.000 3.007 99 V HA 0.374 4.475 4.120 -0.032 0.000 0.311 99 V C -1.298 174.588 176.094 -0.345 0.000 1.120 99 V CA -0.878 61.237 62.300 -0.308 0.000 0.980 99 V CB 2.163 33.880 31.823 -0.177 0.000 1.033 99 V HN 0.650 nan 8.190 nan 0.000 0.429 100 W N 1.690 122.858 121.300 -0.220 0.000 2.338 100 W HA 0.708 5.349 4.660 -0.032 0.000 0.307 100 W C 0.198 176.629 176.519 -0.146 0.000 1.167 100 W CA -0.420 56.795 57.345 -0.216 0.000 1.208 100 W CB 1.527 30.764 29.460 -0.372 0.000 1.228 100 W HN 0.724 nan 8.180 nan 0.000 0.499 101 A N 3.771 126.746 122.820 0.258 0.000 2.303 101 A HA 0.467 4.767 4.320 -0.032 0.000 0.320 101 A C -0.740 176.979 177.584 0.225 0.000 1.192 101 A CA -0.625 51.478 52.037 0.111 0.000 0.821 101 A CB 0.653 19.660 19.000 0.011 0.000 1.188 101 A HN 0.753 nan 8.150 nan 0.000 0.492 102 C N 2.551 121.928 119.300 0.128 0.000 2.637 102 C HA 0.551 4.992 4.460 -0.032 0.000 0.418 102 C C 1.317 176.288 174.990 -0.031 0.000 1.319 102 C CA 0.700 59.745 59.018 0.046 0.000 1.949 102 C CB -0.093 27.654 27.740 0.011 0.000 2.639 102 C HN 1.060 nan 8.230 nan 0.000 0.594 103 A N 3.781 126.572 122.820 -0.049 0.000 2.377 103 A HA 0.633 4.933 4.320 -0.032 0.000 0.209 103 A C 0.592 178.251 177.584 0.126 0.000 1.359 103 A CA 0.622 52.702 52.037 0.070 0.000 1.026 103 A CB -0.032 19.070 19.000 0.170 0.000 1.224 103 A HN 1.387 nan 8.150 nan 0.000 0.528 104 G N -0.713 108.062 108.800 -0.042 0.000 2.759 104 G HA2 0.555 4.496 3.960 -0.032 0.000 0.297 104 G HA3 0.555 4.496 3.960 -0.032 0.000 0.297 104 G C -1.616 173.119 174.900 -0.275 0.000 1.434 104 G CA -0.286 44.812 45.100 -0.003 0.000 0.980 104 G HN 0.570 nan 8.290 nan 0.000 0.531 105 V N 0.205 119.882 119.914 -0.396 0.000 3.087 105 V HA 0.788 4.889 4.120 -0.032 0.000 0.306 105 V C -0.813 174.999 176.094 -0.471 0.000 1.187 105 V CA -0.852 61.151 62.300 -0.496 0.000 0.999 105 V CB 2.336 33.933 31.823 -0.378 0.000 1.049 105 V HN 0.946 nan 8.190 nan 0.000 0.431 106 E N 2.505 122.398 120.200 -0.511 0.000 2.466 106 E HA 0.402 4.733 4.350 -0.032 0.000 0.308 106 E C -1.861 174.549 176.600 -0.317 0.000 0.933 106 E CA -0.623 55.570 56.400 -0.345 0.000 0.800 106 E CB 1.099 30.597 29.700 -0.337 0.000 1.434 106 E HN 0.512 nan 8.360 nan 0.000 0.389 107 I N 3.398 123.878 120.570 -0.151 0.000 2.363 107 I HA 0.317 4.468 4.170 -0.032 0.000 0.292 107 I C 0.989 177.016 176.117 -0.151 0.000 1.075 107 I CA -0.326 60.868 61.300 -0.177 0.000 1.333 107 I CB 0.566 38.481 38.000 -0.142 0.000 1.415 107 I HN 0.515 nan 8.210 nan 0.000 0.502 108 G N 6.891 115.578 108.800 -0.188 0.000 2.400 108 G HA2 0.591 4.532 3.960 -0.032 0.000 0.301 108 G HA3 0.591 4.532 3.960 -0.032 0.000 0.301 108 G C -0.126 174.636 174.900 -0.230 0.000 1.154 108 G CA -0.629 44.377 45.100 -0.157 0.000 0.852 108 G HN 0.366 nan 8.290 nan 0.000 0.511 109 R N 0.829 121.204 120.500 -0.209 0.000 2.599 109 R HA 0.461 4.782 4.340 -0.032 0.000 0.295 109 R C 0.881 177.064 176.300 -0.194 0.000 0.963 109 R CA -0.358 55.556 56.100 -0.311 0.000 0.883 109 R CB 1.799 31.938 30.300 -0.267 0.000 1.171 109 R HN 0.612 nan 8.270 nan 0.000 0.450 110 G N 1.646 110.319 108.800 -0.212 0.000 2.648 110 G HA2 -0.073 3.868 3.960 -0.032 0.000 0.217 110 G HA3 -0.073 3.868 3.960 -0.032 0.000 0.217 110 G C 0.025 174.876 174.900 -0.081 0.000 1.386 110 G CA 0.007 45.035 45.100 -0.120 0.000 0.920 110 G HN 0.381 nan 8.290 nan 0.000 0.540 111 Q N 1.301 121.058 119.800 -0.073 0.000 2.560 111 Q HA 0.028 4.349 4.340 -0.032 0.000 0.303 111 Q C -2.043 173.944 176.000 -0.022 0.000 1.230 111 Q CA -0.194 55.588 55.803 -0.034 0.000 1.023 111 Q CB -0.431 28.296 28.738 -0.018 0.000 1.317 111 Q HN 0.315 nan 8.270 nan 0.000 0.482 112 P HA 0.199 nan 4.420 nan 0.000 0.284 112 P C -0.476 176.833 177.300 0.015 0.000 1.258 112 P CA -0.653 62.449 63.100 0.004 0.000 0.824 112 P CB 0.670 32.375 31.700 0.007 0.000 1.038 113 L N 1.328 122.561 121.223 0.017 0.000 2.503 113 L HA 0.399 4.719 4.340 -0.032 0.000 0.287 113 L C 1.446 178.332 176.870 0.028 0.000 1.252 113 L CA 1.839 56.694 54.840 0.026 0.000 0.835 113 L CB -0.896 41.179 42.059 0.027 0.000 1.099 113 L HN 0.798 nan 8.230 nan 0.000 0.516 114 G N 0.244 109.063 108.800 0.032 0.000 2.368 114 G HA2 0.552 4.493 3.960 -0.032 0.000 0.293 114 G HA3 0.552 4.493 3.960 -0.032 0.000 0.293 114 G C -1.709 173.211 174.900 0.034 0.000 1.467 114 G CA -0.132 44.986 45.100 0.031 0.000 0.804 114 G HN 0.716 nan 8.290 nan 0.000 0.535 115 V N -1.583 118.352 119.914 0.036 0.000 2.628 115 V HA 1.037 5.138 4.120 -0.032 0.000 0.306 115 V C 0.355 176.471 176.094 0.036 0.000 1.045 115 V CA -0.150 62.180 62.300 0.050 0.000 0.905 115 V CB 1.464 33.321 31.823 0.058 0.000 0.997 115 V HN 1.841 nan 8.190 nan 0.000 0.436 116 G N 2.963 111.797 108.800 0.056 0.000 2.620 116 G HA2 0.696 4.636 3.960 -0.032 0.000 0.301 116 G HA3 0.696 4.636 3.960 -0.032 0.000 0.301 116 G C -1.307 173.628 174.900 0.058 0.000 1.347 116 G CA -1.004 44.117 45.100 0.036 0.000 0.971 116 G HN 0.844 nan 8.290 nan 0.000 0.488 117 L N 0.427 121.667 121.223 0.029 0.000 2.358 117 L HA 0.735 5.055 4.340 -0.032 0.000 0.268 117 L C 0.178 177.048 176.870 -0.001 0.000 1.032 117 L CA -0.783 54.036 54.840 -0.035 0.000 0.805 117 L CB 2.041 44.075 42.059 -0.042 0.000 1.253 117 L HN 0.448 nan 8.230 nan 0.000 0.452 118 S N -0.415 115.160 115.700 -0.207 0.000 2.547 118 S HA 0.834 5.284 4.470 -0.032 0.000 0.281 118 S C -0.196 174.204 174.600 -0.334 0.000 1.118 118 S CA -0.584 57.464 58.200 -0.253 0.000 0.947 118 S CB 2.158 65.143 63.200 -0.358 0.000 1.053 118 S HN 0.894 nan 8.310 nan 0.000 0.482 119 G N 0.895 109.462 108.800 -0.388 0.000 2.870 119 G HA2 0.676 4.617 3.960 -0.032 0.000 0.299 119 G HA3 0.676 4.617 3.960 -0.032 0.000 0.299 119 G C -2.005 172.773 174.900 -0.203 0.000 1.324 119 G CA -0.370 44.569 45.100 -0.269 0.000 0.808 119 G HN 0.637 nan 8.290 nan 0.000 0.535 120 H N -0.681 118.259 119.070 -0.215 0.000 3.029 120 H HA 0.378 4.915 4.556 -0.033 0.000 0.358 120 H C -2.288 172.923 175.328 -0.194 0.000 1.129 120 H CA -1.254 54.701 56.048 -0.154 0.000 1.230 120 H CB 2.897 32.654 29.762 -0.008 0.000 1.827 120 H HN 0.120 nan 8.280 nan 0.000 0.530 121 P HA 0.034 nan 4.420 nan 0.000 0.221 121 P C -0.154 176.875 177.300 -0.451 0.000 1.150 121 P CA 1.194 64.041 63.100 -0.422 0.000 0.800 121 P CB 0.160 31.384 31.700 -0.794 0.000 0.787 122 F N -2.749 117.417 119.950 0.360 0.000 2.577 122 F HA 0.262 4.770 4.527 -0.032 0.000 0.342 122 F C 0.193 175.877 175.800 -0.194 0.000 1.479 122 F CA -1.294 56.742 58.000 0.061 0.000 1.110 122 F CB 0.023 39.055 39.000 0.052 0.000 1.306 122 F HN -0.194 nan 8.300 nan 0.000 0.554 123 Y N 1.950 122.150 120.300 -0.167 0.000 2.497 123 Y HA 0.075 4.607 4.550 -0.031 0.000 0.334 123 Y C 0.695 176.460 175.900 -0.226 0.000 1.199 123 Y CA -0.294 57.627 58.100 -0.300 0.000 1.425 123 Y CB 0.536 38.847 38.460 -0.248 0.000 1.291 123 Y HN 0.286 nan 8.280 nan 0.000 0.562 124 N N 5.618 123.970 118.700 -0.581 0.000 2.807 124 N HA 0.064 4.785 4.740 -0.032 0.000 0.259 124 N C -1.321 173.974 175.510 -0.358 0.000 1.149 124 N CA -0.149 52.670 53.050 -0.385 0.000 1.042 124 N CB -0.186 38.091 38.487 -0.351 0.000 1.367 124 N HN 0.552 nan 8.380 nan 0.000 0.516 125 K N 3.900 124.190 120.400 -0.184 0.000 2.389 125 K HA 0.134 4.435 4.320 -0.032 0.000 0.261 125 K C 0.428 176.946 176.600 -0.138 0.000 1.014 125 K CA -0.605 55.566 56.287 -0.193 0.000 0.920 125 K CB 0.910 33.144 32.500 -0.443 0.000 1.149 125 K HN 0.286 nan 8.250 nan 0.000 0.444 126 L N 3.950 125.140 121.223 -0.055 0.000 1.973 126 L HA -0.041 4.279 4.340 -0.032 0.000 0.208 126 L C -0.394 176.484 176.870 0.013 0.000 1.073 126 L CA 2.134 56.964 54.840 -0.017 0.000 0.746 126 L CB -0.125 41.940 42.059 0.010 0.000 0.891 126 L HN 0.918 nan 8.230 nan 0.000 0.433 127 D N -3.594 116.860 120.400 0.091 0.000 2.755 127 D HA 0.171 4.792 4.640 -0.032 0.000 0.277 127 D C -1.525 174.978 176.300 0.339 0.000 1.261 127 D CA -0.658 53.433 54.000 0.152 0.000 0.759 127 D CB -0.029 40.844 40.800 0.122 0.000 1.279 127 D HN -0.016 nan 8.370 nan 0.000 0.420 128 D N -0.804 119.808 120.400 0.353 0.000 2.358 128 D HA 0.316 4.937 4.640 -0.032 0.000 0.258 128 D C 0.777 177.249 176.300 0.287 0.000 1.223 128 D CA 0.164 54.408 54.000 0.407 0.000 0.886 128 D CB 0.784 41.769 40.800 0.307 0.000 1.120 128 D HN 0.453 nan 8.370 nan 0.000 0.482 129 T N -0.080 114.659 114.554 0.310 0.000 3.085 129 T HA 0.085 4.416 4.350 -0.032 0.000 0.264 129 T C 1.268 176.088 174.700 0.199 0.000 1.019 129 T CA -0.328 61.919 62.100 0.245 0.000 0.910 129 T CB 0.087 69.141 68.868 0.310 0.000 1.059 129 T HN 0.500 nan 8.240 nan 0.000 0.542 130 E N 2.187 122.499 120.200 0.187 0.000 2.107 130 E HA -0.070 4.261 4.350 -0.032 0.000 0.191 130 E C 0.534 177.165 176.600 0.052 0.000 0.982 130 E CA 1.218 57.694 56.400 0.126 0.000 0.809 130 E CB 0.196 29.766 29.700 -0.217 0.000 0.756 130 E HN 0.646 nan 8.360 nan 0.000 0.459 131 S N -0.200 115.525 115.700 0.042 0.000 2.703 131 S HA 0.015 4.466 4.470 -0.032 0.000 0.188 131 S C -0.402 174.209 174.600 0.018 0.000 0.797 131 S CA -0.145 58.060 58.200 0.009 0.000 0.888 131 S CB -0.837 62.339 63.200 -0.041 0.000 1.605 131 S HN 0.217 nan 8.310 nan 0.000 0.553 132 S N 1.511 117.254 115.700 0.073 0.000 2.702 132 S HA -0.030 4.421 4.470 -0.032 0.000 0.314 132 S C 1.105 175.758 174.600 0.087 0.000 1.244 132 S CA -0.008 58.254 58.200 0.103 0.000 1.058 132 S CB -0.131 63.140 63.200 0.119 0.000 0.783 132 S HN 0.504 nan 8.310 nan 0.000 0.503 133 H N 2.804 121.903 119.070 0.049 0.000 2.472 133 H HA -0.146 4.391 4.556 -0.032 0.000 0.296 133 H C 1.181 176.529 175.328 0.033 0.000 1.120 133 H CA 1.872 57.941 56.048 0.036 0.000 1.250 133 H CB -0.084 29.698 29.762 0.033 0.000 1.366 133 H HN 0.911 nan 8.280 nan 0.000 0.524 134 A N -1.179 121.738 122.820 0.162 0.000 6.075 134 A HA 0.561 4.862 4.320 -0.032 0.000 0.142 134 A C -0.634 177.003 177.584 0.087 0.000 0.950 134 A CA 0.096 52.197 52.037 0.106 0.000 1.278 134 A CB -0.582 18.480 19.000 0.104 0.000 2.412 134 A HN 0.337 nan 8.150 nan 0.000 1.145 135 A N -0.461 122.401 122.820 0.069 0.000 2.346 135 A HA 0.659 4.960 4.320 -0.032 0.000 0.255 135 A C 0.685 178.306 177.584 0.061 0.000 1.113 135 A CA 1.025 53.096 52.037 0.058 0.000 0.798 135 A CB -0.435 18.590 19.000 0.042 0.000 1.073 135 A HN 2.227 nan 8.150 nan 0.000 0.502 136 T N -2.293 112.293 114.554 0.053 0.000 2.742 136 T HA 0.629 4.959 4.350 -0.032 0.000 0.282 136 T C 0.195 174.915 174.700 0.033 0.000 1.025 136 T CA -0.003 62.127 62.100 0.051 0.000 1.020 136 T CB 0.403 69.310 68.868 0.065 0.000 1.317 136 T HN 1.518 nan 8.240 nan 0.000 0.538 137 S N 1.103 116.819 115.700 0.027 0.000 2.559 137 S HA 0.112 4.563 4.470 -0.032 0.000 0.282 137 S C 0.270 174.875 174.600 0.009 0.000 1.336 137 S CA -0.578 57.630 58.200 0.015 0.000 1.037 137 S CB -0.497 62.709 63.200 0.010 0.000 0.853 137 S HN 0.965 nan 8.310 nan 0.000 0.523 138 N N 0.687 119.389 118.700 0.003 0.000 2.458 138 N HA 0.023 4.744 4.740 -0.032 0.000 0.258 138 N C -0.069 175.436 175.510 -0.009 0.000 1.219 138 N CA -0.309 52.739 53.050 -0.002 0.000 0.902 138 N CB 0.381 38.866 38.487 -0.004 0.000 1.076 138 N HN 0.487 nan 8.380 nan 0.000 0.455 139 V N 3.392 123.299 119.914 -0.012 0.000 2.670 139 V HA -0.034 4.067 4.120 -0.032 0.000 0.344 139 V C 1.664 177.744 176.094 -0.023 0.000 1.648 139 V CA 0.468 62.756 62.300 -0.020 0.000 1.673 139 V CB -1.969 29.841 31.823 -0.023 0.000 1.382 139 V HN 0.799 nan 8.190 nan 0.000 0.503 140 S N 0.972 116.659 115.700 -0.022 0.000 2.459 140 S HA -0.139 4.312 4.470 -0.032 0.000 0.204 140 S C 1.398 175.980 174.600 -0.031 0.000 1.102 140 S CA 1.510 59.696 58.200 -0.023 0.000 1.258 140 S CB 0.104 63.291 63.200 -0.021 0.000 1.033 140 S HN 0.681 nan 8.310 nan 0.000 0.398 141 E N -0.058 120.120 120.200 -0.036 0.000 3.968 141 E HA 0.141 4.472 4.350 -0.032 0.000 0.219 141 E C -1.070 175.496 176.600 -0.058 0.000 1.310 141 E CA 0.004 56.376 56.400 -0.046 0.000 1.622 141 E CB 0.497 30.170 29.700 -0.046 0.000 1.730 141 E HN 0.388 nan 8.360 nan 0.000 0.629 142 D N 0.996 121.361 120.400 -0.058 0.000 2.464 142 D HA 0.237 4.858 4.640 -0.032 0.000 0.243 142 D C -0.277 175.994 176.300 -0.048 0.000 1.104 142 D CA -0.172 53.785 54.000 -0.070 0.000 0.883 142 D CB 1.693 42.435 40.800 -0.095 0.000 1.050 142 D HN 0.025 nan 8.370 nan 0.000 0.524 143 V N 3.670 123.558 119.914 -0.044 0.000 3.319 143 V HA 0.230 4.331 4.120 -0.032 0.000 0.317 143 V C 1.068 177.148 176.094 -0.024 0.000 1.411 143 V CA -0.356 61.927 62.300 -0.029 0.000 1.112 143 V CB -0.591 31.214 31.823 -0.029 0.000 1.031 143 V HN 0.321 nan 8.190 nan 0.000 0.448 144 R N 2.034 122.523 120.500 -0.018 0.000 2.502 144 R HA 0.175 4.495 4.340 -0.032 0.000 0.292 144 R C -0.551 175.792 176.300 0.072 0.000 0.998 144 R CA 0.384 56.495 56.100 0.017 0.000 1.056 144 R CB 0.274 30.603 30.300 0.048 0.000 0.939 144 R HN 0.363 nan 8.270 nan 0.000 0.411 145 D N 0.865 121.281 120.400 0.026 0.000 2.392 145 D HA 0.105 4.726 4.640 -0.032 0.000 0.246 145 D C -0.458 175.836 176.300 -0.010 0.000 1.013 145 D CA -0.607 53.394 54.000 0.002 0.000 0.993 145 D CB 1.057 41.816 40.800 -0.068 0.000 1.219 145 D HN 0.336 nan 8.370 nan 0.000 0.538 146 N N 1.005 119.673 118.700 -0.054 0.000 2.414 146 N HA 0.282 5.003 4.740 -0.032 0.000 0.256 146 N C -0.914 174.514 175.510 -0.136 0.000 1.029 146 N CA -0.223 52.769 53.050 -0.097 0.000 0.948 146 N CB 0.704 39.121 38.487 -0.116 0.000 1.102 146 N HN 0.263 nan 8.380 nan 0.000 0.496 147 V N 0.814 120.617 119.914 -0.185 0.000 3.130 147 V HA 0.874 4.974 4.120 -0.032 0.000 0.310 147 V C -0.264 175.675 176.094 -0.258 0.000 1.158 147 V CA -0.799 61.342 62.300 -0.265 0.000 1.029 147 V CB 1.471 33.004 31.823 -0.483 0.000 1.057 147 V HN 0.701 nan 8.190 nan 0.000 0.436 148 S N 1.060 116.634 115.700 -0.210 0.000 2.697 148 S HA 0.965 5.416 4.470 -0.032 0.000 0.289 148 S C -0.922 173.583 174.600 -0.158 0.000 1.149 148 S CA -0.289 57.797 58.200 -0.191 0.000 0.850 148 S CB 1.706 64.821 63.200 -0.141 0.000 1.151 148 S HN 2.411 nan 8.310 nan 0.000 0.491 149 V N 1.261 121.058 119.914 -0.196 0.000 3.036 149 V HA 0.397 4.497 4.120 -0.032 0.000 0.280 149 V C -2.196 173.717 176.094 -0.303 0.000 1.497 149 V CA -0.644 61.553 62.300 -0.172 0.000 0.982 149 V CB 2.071 33.848 31.823 -0.076 0.000 1.171 149 V HN 1.240 nan 8.190 nan 0.000 0.444 150 D N 5.213 125.496 120.400 -0.196 0.000 2.264 150 D HA 0.281 4.902 4.640 -0.032 0.000 0.250 150 D C -0.126 176.088 176.300 -0.143 0.000 1.113 150 D CA 0.022 53.917 54.000 -0.174 0.000 0.871 150 D CB 0.717 41.498 40.800 -0.031 0.000 1.167 150 D HN 0.551 nan 8.370 nan 0.000 0.447 151 Y N 0.442 120.694 120.300 -0.080 0.000 2.223 151 Y HA 0.013 4.543 4.550 -0.034 0.000 0.352 151 Y C 1.702 177.619 175.900 0.028 0.000 1.293 151 Y CA -0.776 57.248 58.100 -0.126 0.000 1.601 151 Y CB 0.645 38.775 38.460 -0.550 0.000 1.407 151 Y HN 0.311 nan 8.280 nan 0.000 0.639 152 K N 1.520 122.068 120.400 0.248 0.000 2.380 152 K HA -0.023 4.278 4.320 -0.032 0.000 0.267 152 K C -0.627 176.133 176.600 0.267 0.000 0.990 152 K CA -0.400 55.994 56.287 0.179 0.000 0.946 152 K CB 0.546 33.120 32.500 0.124 0.000 0.937 152 K HN 0.690 nan 8.250 nan 0.000 0.491 153 Q N 2.472 122.395 119.800 0.206 0.000 2.278 153 Q HA 0.220 4.541 4.340 -0.032 0.000 0.257 153 Q C -1.369 174.732 176.000 0.169 0.000 0.928 153 Q CA -0.423 55.502 55.803 0.204 0.000 0.932 153 Q CB 1.437 30.269 28.738 0.157 0.000 1.221 153 Q HN 0.719 nan 8.270 nan 0.000 0.434 154 T N 3.329 117.985 114.554 0.170 0.000 2.906 154 T HA 0.503 4.833 4.350 -0.032 0.000 0.295 154 T C -1.152 173.623 174.700 0.125 0.000 1.075 154 T CA -0.765 61.423 62.100 0.147 0.000 1.005 154 T CB 1.826 70.796 68.868 0.171 0.000 1.136 154 T HN 0.579 nan 8.240 nan 0.000 0.498 155 Q N 1.298 121.165 119.800 0.112 0.000 2.280 155 Q HA 0.600 4.921 4.340 -0.032 0.000 0.259 155 Q C -1.724 174.342 176.000 0.110 0.000 0.964 155 Q CA -0.814 55.058 55.803 0.115 0.000 0.844 155 Q CB 2.493 31.219 28.738 -0.021 0.000 1.334 155 Q HN 0.655 nan 8.270 nan 0.000 0.423 156 L N -0.814 120.538 121.223 0.214 0.000 2.518 156 L HA 0.967 5.288 4.340 -0.032 0.000 0.257 156 L C -1.677 175.377 176.870 0.306 0.000 0.980 156 L CA -0.689 54.267 54.840 0.195 0.000 0.837 156 L CB 2.366 44.546 42.059 0.202 0.000 1.410 156 L HN 0.703 nan 8.230 nan 0.000 0.410 157 C N 3.548 122.995 119.300 0.245 0.000 2.607 157 C HA 0.816 5.257 4.460 -0.032 0.000 0.350 157 C C -1.158 173.973 174.990 0.234 0.000 1.101 157 C CA -0.356 58.852 59.018 0.317 0.000 1.282 157 C CB 0.358 28.375 27.740 0.461 0.000 1.825 157 C HN 0.811 nan 8.230 nan 0.000 0.460 158 I N 6.604 127.308 120.570 0.224 0.000 2.466 158 I HA 0.477 4.628 4.170 -0.032 0.000 0.289 158 I C -0.660 175.556 176.117 0.164 0.000 1.026 158 I CA -0.540 60.857 61.300 0.163 0.000 1.078 158 I CB 1.652 39.693 38.000 0.068 0.000 1.249 158 I HN 0.499 nan 8.210 nan 0.000 0.429 159 L N 4.776 126.097 121.223 0.163 0.000 2.342 159 L HA 0.951 5.272 4.340 -0.032 0.000 0.271 159 L C 0.250 176.834 176.870 -0.476 0.000 1.008 159 L CA -0.401 54.475 54.840 0.060 0.000 0.818 159 L CB 2.212 44.464 42.059 0.323 0.000 1.296 159 L HN 0.850 nan 8.230 nan 0.000 0.427 160 G N -0.291 108.173 108.800 -0.561 0.000 2.356 160 G HA2 0.277 4.217 3.960 -0.032 0.000 0.294 160 G HA3 0.277 4.217 3.960 -0.032 0.000 0.294 160 G C -0.759 174.044 174.900 -0.162 0.000 1.423 160 G CA -0.244 44.302 45.100 -0.924 0.000 0.806 160 G HN 0.735 nan 8.290 nan 0.000 0.527 161 C N -0.776 118.545 119.300 0.036 0.000 2.470 161 C HA 0.833 5.273 4.460 -0.032 0.000 0.311 161 C C 0.733 175.824 174.990 0.169 0.000 1.387 161 C CA -0.295 58.903 59.018 0.300 0.000 1.783 161 C CB -1.558 26.428 27.740 0.410 0.000 2.416 161 C HN 1.882 nan 8.230 nan 0.000 0.558 162 A N 1.173 123.857 122.820 -0.227 0.000 2.555 162 A HA 0.789 5.089 4.320 -0.032 0.000 0.297 162 A C -2.991 173.936 177.584 -1.096 0.000 1.060 162 A CA -0.792 50.836 52.037 -0.682 0.000 0.710 162 A CB 0.810 19.667 19.000 -0.238 0.000 1.282 162 A HN 0.180 nan 8.150 nan 0.000 0.399 163 P HA 0.250 nan 4.420 nan 0.000 0.267 163 P C 0.265 177.263 177.300 -0.503 0.000 1.195 163 P CA 0.602 63.070 63.100 -1.052 0.000 0.773 163 P CB 0.602 31.825 31.700 -0.796 0.000 0.837 164 A N 3.222 125.846 122.820 -0.327 0.000 2.332 164 A HA 0.478 4.779 4.320 -0.032 0.000 0.258 164 A C 0.358 177.802 177.584 -0.233 0.000 1.087 164 A CA -0.583 51.306 52.037 -0.247 0.000 0.802 164 A CB -0.175 18.701 19.000 -0.206 0.000 1.042 164 A HN 0.493 nan 8.150 nan 0.000 0.489 165 I N 0.672 121.111 120.570 -0.217 0.000 2.392 165 I HA 0.553 4.703 4.170 -0.032 0.000 0.295 165 I C 0.835 176.814 176.117 -0.229 0.000 0.985 165 I CA 0.000 61.185 61.300 -0.192 0.000 1.221 165 I CB 2.006 39.919 38.000 -0.145 0.000 1.366 165 I HN 0.690 nan 8.210 nan 0.000 0.467 166 G N 3.908 112.589 108.800 -0.198 0.000 2.537 166 G HA2 0.731 4.672 3.960 -0.032 0.000 0.308 166 G HA3 0.731 4.672 3.960 -0.032 0.000 0.308 166 G C -1.386 173.463 174.900 -0.085 0.000 1.237 166 G CA -0.445 44.544 45.100 -0.184 0.000 0.968 166 G HN 0.672 nan 8.290 nan 0.000 0.481 167 E N -0.693 119.489 120.200 -0.031 0.000 2.359 167 E HA 0.731 5.062 4.350 -0.032 0.000 0.266 167 E C -1.200 175.428 176.600 0.046 0.000 0.920 167 E CA -1.008 55.364 56.400 -0.046 0.000 0.788 167 E CB 2.507 32.133 29.700 -0.123 0.000 1.279 167 E HN 0.771 nan 8.360 nan 0.000 0.438 168 H N -0.967 117.935 119.070 -0.280 0.000 2.969 168 H HA 0.203 4.740 4.556 -0.033 0.000 0.304 168 H C -2.060 172.996 175.328 -0.452 0.000 1.400 168 H CA -1.160 54.731 56.048 -0.261 0.000 1.182 168 H CB -0.039 29.677 29.762 -0.076 0.000 1.865 168 H HN 0.660 nan 8.280 nan 0.000 0.512 169 W N 1.228 122.481 121.300 -0.080 0.000 2.390 169 W HA 0.721 5.360 4.660 -0.034 0.000 0.312 169 W C -0.029 176.412 176.519 -0.129 0.000 1.123 169 W CA -0.034 57.222 57.345 -0.149 0.000 1.202 169 W CB 1.776 31.188 29.460 -0.081 0.000 1.251 169 W HN 0.847 nan 8.180 nan 0.000 0.511 170 A N 2.774 125.623 122.820 0.047 0.000 2.532 170 A HA 0.587 4.887 4.320 -0.032 0.000 0.290 170 A C -0.963 176.662 177.584 0.068 0.000 1.143 170 A CA -1.201 50.867 52.037 0.051 0.000 0.728 170 A CB 1.364 20.357 19.000 -0.012 0.000 1.317 170 A HN 0.558 nan 8.150 nan 0.000 0.414 171 K N 0.822 121.254 120.400 0.054 0.000 2.472 171 K HA 0.272 4.572 4.320 -0.032 0.000 0.280 171 K C 0.657 177.278 176.600 0.035 0.000 1.028 171 K CA 0.581 56.894 56.287 0.043 0.000 1.045 171 K CB 0.123 32.643 32.500 0.033 0.000 0.902 171 K HN 0.884 nan 8.250 nan 0.000 0.478 172 G N 2.779 111.602 108.800 0.038 0.000 2.594 172 G HA2 0.026 3.967 3.960 -0.032 0.000 0.243 172 G HA3 0.026 3.967 3.960 -0.032 0.000 0.243 172 G C -0.556 174.355 174.900 0.018 0.000 1.229 172 G CA -0.587 44.531 45.100 0.030 0.000 0.843 172 G HN 0.670 nan 8.290 nan 0.000 0.578 173 T N 1.089 115.650 114.554 0.012 0.000 2.853 173 T HA 0.367 4.698 4.350 -0.032 0.000 0.298 173 T C 0.865 175.570 174.700 0.008 0.000 0.978 173 T CA 0.350 62.455 62.100 0.008 0.000 1.152 173 T CB 0.922 69.792 68.868 0.004 0.000 0.914 173 T HN 0.824 nan 8.240 nan 0.000 0.539 174 A N 4.440 127.265 122.820 0.007 0.000 2.496 174 A HA 0.391 4.692 4.320 -0.032 0.000 0.278 174 A C 1.037 178.624 177.584 0.004 0.000 1.137 174 A CA -0.679 51.362 52.037 0.006 0.000 0.805 174 A CB -0.436 18.567 19.000 0.005 0.000 1.077 174 A HN 0.928 nan 8.150 nan 0.000 0.513 175 S N 2.324 118.026 115.700 0.004 0.000 2.549 175 S HA 0.145 4.595 4.470 -0.032 0.000 0.283 175 S C 0.894 175.495 174.600 0.002 0.000 1.320 175 S CA 0.103 58.304 58.200 0.003 0.000 1.058 175 S CB 0.779 63.981 63.200 0.003 0.000 0.882 175 S HN 0.754 nan 8.310 nan 0.000 0.498 176 K N 2.172 122.573 120.400 0.001 0.000 2.288 176 K HA -0.070 4.231 4.320 -0.032 0.000 0.201 176 K C 2.017 178.617 176.600 0.000 0.000 1.048 176 K CA 1.153 57.440 56.287 0.001 0.000 0.956 176 K CB -0.437 32.063 32.500 0.000 0.000 0.746 176 K HN 0.684 nan 8.250 nan 0.000 0.461 177 S N 0.722 116.422 115.700 0.000 0.000 2.345 177 S HA -0.080 4.370 4.470 -0.032 0.000 0.220 177 S C 1.276 175.876 174.600 0.000 0.000 1.031 177 S CA 0.342 58.542 58.200 0.000 0.000 0.996 177 S CB -0.169 63.031 63.200 0.001 0.000 0.882 177 S HN 0.160 nan 8.310 nan 0.000 0.445 178 R N 2.846 123.346 120.500 0.000 0.000 2.363 178 R HA 0.450 4.770 4.340 -0.032 0.000 0.297 178 R C -2.892 173.408 176.300 0.000 0.000 1.208 178 R CA -2.354 53.746 56.100 -0.000 0.000 1.121 178 R CB 0.894 31.194 30.300 -0.000 0.000 1.124 178 R HN 0.396 nan 8.270 nan 0.000 0.561 179 P HA -0.014 nan 4.420 nan 0.000 0.270 179 P C -0.443 176.857 177.300 -0.001 0.000 1.227 179 P CA -0.522 62.578 63.100 -0.000 0.000 0.788 179 P CB 0.986 32.686 31.700 -0.001 0.000 0.926 180 L N 1.805 123.028 121.223 -0.000 0.000 2.287 180 L HA 0.166 4.487 4.340 -0.032 0.000 0.280 180 L C 0.390 177.259 176.870 -0.002 0.000 1.055 180 L CA -0.119 54.721 54.840 -0.001 0.000 0.863 180 L CB -0.235 41.824 42.059 0.000 0.000 1.245 180 L HN 0.392 nan 8.230 nan 0.000 0.432 181 S N 2.233 117.931 115.700 -0.003 0.000 2.558 181 S HA 0.063 4.514 4.470 -0.032 0.000 0.293 181 S C 0.222 174.819 174.600 -0.005 0.000 1.292 181 S CA -0.502 57.696 58.200 -0.004 0.000 1.063 181 S CB 0.330 63.527 63.200 -0.004 0.000 0.831 181 S HN 0.595 nan 8.310 nan 0.000 0.499 182 Q N 1.955 121.752 119.800 -0.005 0.000 2.283 182 Q HA 0.387 4.708 4.340 -0.032 0.000 0.301 182 Q C 1.380 177.375 176.000 -0.007 0.000 1.063 182 Q CA 1.765 57.565 55.803 -0.005 0.000 0.952 182 Q CB -0.158 28.576 28.738 -0.006 0.000 1.166 182 Q HN 1.319 nan 8.270 nan 0.000 0.381 183 G N 3.244 112.039 108.800 -0.008 0.000 2.349 183 G HA2 -0.247 3.694 3.960 -0.032 0.000 0.213 183 G HA3 -0.247 3.694 3.960 -0.032 0.000 0.213 183 G C -0.179 174.715 174.900 -0.011 0.000 1.044 183 G CA -0.056 45.038 45.100 -0.011 0.000 0.633 183 G HN 0.660 nan 8.290 nan 0.000 0.506 184 D N 0.396 120.791 120.400 -0.009 0.000 2.361 184 D HA 0.432 5.052 4.640 -0.032 0.000 0.239 184 D C 0.917 177.211 176.300 -0.011 0.000 1.200 184 D CA 0.504 54.497 54.000 -0.010 0.000 0.915 184 D CB 0.918 41.713 40.800 -0.008 0.000 1.170 184 D HN 0.572 nan 8.370 nan 0.000 0.444 185 C N 3.064 122.356 119.300 -0.014 0.000 2.585 185 C HA 0.436 4.877 4.460 -0.032 0.000 0.406 185 C C -1.935 173.047 174.990 -0.013 0.000 1.312 185 C CA -1.296 57.712 59.018 -0.016 0.000 1.924 185 C CB -0.501 27.225 27.740 -0.023 0.000 2.578 185 C HN 0.472 nan 8.230 nan 0.000 0.580 186 P HA 0.433 nan 4.420 nan 0.000 0.276 186 P C -2.820 174.477 177.300 -0.005 0.000 1.261 186 P CA -1.060 62.038 63.100 -0.003 0.000 0.800 186 P CB 0.360 32.062 31.700 0.004 0.000 1.066 187 P HA 0.276 nan 4.420 nan 0.000 0.286 187 P C -0.787 176.532 177.300 0.031 0.000 1.261 187 P CA -0.324 62.780 63.100 0.008 0.000 0.821 187 P CB 0.862 32.571 31.700 0.015 0.000 1.013 188 L N 2.017 123.261 121.223 0.034 0.000 2.307 188 L HA 0.464 4.785 4.340 -0.032 0.000 0.282 188 L C 0.699 177.737 176.870 0.281 0.000 1.051 188 L CA -0.092 54.824 54.840 0.127 0.000 0.804 188 L CB 0.593 42.634 42.059 -0.029 0.000 1.197 188 L HN 0.581 nan 8.230 nan 0.000 0.431 189 E N 2.518 122.912 120.200 0.322 0.000 2.224 189 E HA 0.318 4.649 4.350 -0.032 0.000 0.265 189 E C -1.373 175.204 176.600 -0.038 0.000 0.878 189 E CA -0.918 55.598 56.400 0.192 0.000 0.759 189 E CB 2.327 32.054 29.700 0.044 0.000 1.164 189 E HN 0.393 nan 8.360 nan 0.000 0.414 190 L N 4.265 125.269 121.223 -0.364 0.000 2.410 190 L HA 0.296 4.616 4.340 -0.032 0.000 0.273 190 L C -0.782 175.767 176.870 -0.535 0.000 1.144 190 L CA 0.669 54.930 54.840 -0.966 0.000 0.863 190 L CB 0.363 41.844 42.059 -0.963 0.000 1.140 190 L HN 0.468 nan 8.230 nan 0.000 0.463 191 K N 3.910 123.948 120.400 -0.603 0.000 2.397 191 K HA 0.431 4.732 4.320 -0.032 0.000 0.253 191 K C -0.888 175.549 176.600 -0.272 0.000 0.932 191 K CA -0.798 55.250 56.287 -0.399 0.000 0.795 191 K CB 1.148 33.386 32.500 -0.437 0.000 1.159 191 K HN 0.599 nan 8.250 nan 0.000 0.424 192 N N 1.066 119.671 118.700 -0.158 0.000 2.515 192 N HA 0.315 5.036 4.740 -0.032 0.000 0.279 192 N C -0.564 174.919 175.510 -0.045 0.000 1.164 192 N CA 0.073 53.065 53.050 -0.096 0.000 0.982 192 N CB 1.881 40.314 38.487 -0.090 0.000 1.170 192 N HN 0.578 nan 8.380 nan 0.000 0.474 193 T N -1.015 113.516 114.554 -0.039 0.000 2.827 193 T HA 0.245 4.576 4.350 -0.032 0.000 0.328 193 T C -1.149 173.507 174.700 -0.074 0.000 1.598 193 T CA -0.613 61.468 62.100 -0.032 0.000 1.043 193 T CB 0.506 69.381 68.868 0.011 0.000 1.447 193 T HN 0.028 nan 8.240 nan 0.000 0.491 194 V N 3.633 123.504 119.914 -0.071 0.000 2.811 194 V HA 0.368 4.469 4.120 -0.032 0.000 0.302 194 V C 0.420 176.440 176.094 -0.124 0.000 1.063 194 V CA -0.391 61.853 62.300 -0.094 0.000 1.088 194 V CB 0.976 32.769 31.823 -0.050 0.000 0.982 194 V HN 0.708 nan 8.190 nan 0.000 0.485 195 L N 4.879 126.005 121.223 -0.161 0.000 2.268 195 L HA 0.372 4.693 4.340 -0.032 0.000 0.289 195 L C 0.350 177.186 176.870 -0.057 0.000 1.064 195 L CA -0.074 54.623 54.840 -0.237 0.000 0.824 195 L CB 0.381 42.181 42.059 -0.430 0.000 1.202 195 L HN 0.730 nan 8.230 nan 0.000 0.433 196 E N 1.386 121.552 120.200 -0.057 0.000 2.283 196 E HA 0.195 4.525 4.350 -0.032 0.000 0.267 196 E C -0.854 175.777 176.600 0.051 0.000 1.045 196 E CA -0.937 55.461 56.400 -0.003 0.000 0.884 196 E CB 1.247 30.848 29.700 -0.166 0.000 1.106 196 E HN 0.372 nan 8.360 nan 0.000 0.408 197 D N -0.448 120.020 120.400 0.114 0.000 2.455 197 D HA 0.201 4.822 4.640 -0.032 0.000 0.241 197 D C 0.894 177.229 176.300 0.060 0.000 1.138 197 D CA 1.838 55.896 54.000 0.097 0.000 0.877 197 D CB 0.448 41.315 40.800 0.112 0.000 1.187 197 D HN 0.572 nan 8.370 nan 0.000 0.451 198 G N 3.190 112.047 108.800 0.095 0.000 2.279 198 G HA2 -0.230 3.711 3.960 -0.032 0.000 0.223 198 G HA3 -0.230 3.711 3.960 -0.032 0.000 0.223 198 G C 0.060 175.035 174.900 0.125 0.000 1.015 198 G CA 0.047 45.201 45.100 0.090 0.000 0.621 198 G HN 0.641 nan 8.290 nan 0.000 0.506 199 D N 1.998 122.480 120.400 0.137 0.000 2.423 199 D HA 0.387 5.008 4.640 -0.032 0.000 0.238 199 D C 1.219 177.705 176.300 0.309 0.000 1.142 199 D CA 0.375 54.470 54.000 0.159 0.000 0.884 199 D CB 0.450 41.285 40.800 0.059 0.000 1.199 199 D HN 0.139 nan 8.370 nan 0.000 0.438 200 M N 1.319 121.071 119.600 0.253 0.000 2.274 200 M HA 0.208 4.669 4.480 -0.032 0.000 0.344 200 M C 0.340 176.827 176.300 0.311 0.000 1.161 200 M CA -0.830 54.617 55.300 0.246 0.000 1.126 200 M CB 1.137 33.844 32.600 0.177 0.000 1.522 200 M HN 0.161 nan 8.290 nan 0.000 0.461 201 V N -0.852 119.165 119.914 0.172 0.000 3.234 201 V HA 0.468 4.569 4.120 -0.032 0.000 0.317 201 V C -0.210 175.990 176.094 0.177 0.000 1.081 201 V CA -1.055 61.331 62.300 0.144 0.000 1.037 201 V CB 1.125 32.872 31.823 -0.126 0.000 1.148 201 V HN 0.857 nan 8.190 nan 0.000 0.453 202 D N 1.043 121.583 120.400 0.234 0.000 2.417 202 D HA 0.215 4.836 4.640 -0.032 0.000 0.250 202 D C 1.122 177.474 176.300 0.087 0.000 1.166 202 D CA 0.750 54.861 54.000 0.184 0.000 0.881 202 D CB 1.236 42.130 40.800 0.156 0.000 1.164 202 D HN 0.960 nan 8.370 nan 0.000 0.467 203 T N 0.632 115.179 114.554 -0.013 0.000 3.054 203 T HA 0.388 4.718 4.350 -0.032 0.000 0.255 203 T C 1.364 176.061 174.700 -0.005 0.000 1.035 203 T CA 0.104 62.077 62.100 -0.211 0.000 0.941 203 T CB 0.358 68.625 68.868 -1.001 0.000 1.026 203 T HN 0.693 nan 8.240 nan 0.000 0.533 204 G N 0.550 109.380 108.800 0.051 0.000 2.205 204 G HA2 -0.195 3.746 3.960 -0.032 0.000 0.180 204 G HA3 -0.195 3.746 3.960 -0.032 0.000 0.180 204 G C 0.169 174.998 174.900 -0.118 0.000 1.004 204 G CA -0.187 44.897 45.100 -0.028 0.000 0.670 204 G HN 0.507 nan 8.290 nan 0.000 0.496 205 Y N 1.270 121.646 120.300 0.126 0.000 2.555 205 Y HA 0.467 4.999 4.550 -0.030 0.000 0.259 205 Y C 1.583 177.663 175.900 0.300 0.000 1.179 205 Y CA 0.763 58.994 58.100 0.218 0.000 1.230 205 Y CB 0.926 39.513 38.460 0.211 0.000 1.146 205 Y HN 1.061 nan 8.280 nan 0.000 0.526 206 G N 0.783 109.763 108.800 0.299 0.000 2.746 206 G HA2 0.067 4.007 3.960 -0.032 0.000 0.685 206 G HA3 0.067 4.007 3.960 -0.032 0.000 0.685 206 G C -0.645 174.424 174.900 0.281 0.000 1.350 206 G CA -0.657 44.582 45.100 0.233 0.000 0.837 206 G HN 0.537 nan 8.290 nan 0.000 0.564 207 A N 1.074 124.034 122.820 0.233 0.000 2.582 207 A HA 0.794 5.095 4.320 -0.032 0.000 0.336 207 A C 0.509 178.220 177.584 0.212 0.000 1.445 207 A CA 0.859 53.042 52.037 0.244 0.000 0.997 207 A CB -0.589 18.569 19.000 0.263 0.000 1.148 207 A HN 1.938 nan 8.150 nan 0.000 0.514 208 M N -0.350 119.231 119.600 -0.032 0.000 2.843 208 M HA 0.567 5.028 4.480 -0.032 0.000 0.273 208 M C -1.391 174.736 176.300 -0.288 0.000 1.286 208 M CA -0.873 54.367 55.300 -0.100 0.000 0.807 208 M CB 1.396 33.854 32.600 -0.235 0.000 1.684 208 M HN 0.170 nan 8.290 nan 0.000 0.458 209 D N 0.750 121.095 120.400 -0.093 0.000 2.522 209 D HA 0.338 4.958 4.640 -0.032 0.000 0.218 209 D C -0.017 176.240 176.300 -0.072 0.000 1.149 209 D CA -0.278 53.709 54.000 -0.022 0.000 0.981 209 D CB -0.260 40.613 40.800 0.121 0.000 1.041 209 D HN 0.545 nan 8.370 nan 0.000 0.518 210 F N 1.042 121.046 119.950 0.091 0.000 2.307 210 F HA -0.190 4.317 4.527 -0.033 0.000 0.301 210 F C 2.675 178.504 175.800 0.049 0.000 1.076 210 F CA 0.980 59.018 58.000 0.063 0.000 1.383 210 F CB -0.372 38.654 39.000 0.043 0.000 1.055 210 F HN 0.347 nan 8.300 nan 0.000 0.526 211 S N -1.047 114.776 115.700 0.205 0.000 2.453 211 S HA -0.128 4.322 4.470 -0.032 0.000 0.231 211 S C 1.792 176.446 174.600 0.090 0.000 1.005 211 S CA 1.261 59.540 58.200 0.132 0.000 0.949 211 S CB -0.904 62.360 63.200 0.106 0.000 0.774 211 S HN 0.468 nan 8.310 nan 0.000 0.510 212 T N -2.305 112.296 114.554 0.078 0.000 2.985 212 T HA 0.396 4.727 4.350 -0.032 0.000 0.254 212 T C 1.173 175.899 174.700 0.044 0.000 1.021 212 T CA -0.210 61.923 62.100 0.055 0.000 0.957 212 T CB -0.039 68.861 68.868 0.054 0.000 1.047 212 T HN 0.219 nan 8.240 nan 0.000 0.511 213 L N 0.617 121.865 121.223 0.042 0.000 2.556 213 L HA 0.472 4.793 4.340 -0.032 0.000 0.226 213 L C 0.456 177.351 176.870 0.042 0.000 1.089 213 L CA 0.683 55.538 54.840 0.026 0.000 0.864 213 L CB 0.079 42.132 42.059 -0.010 0.000 1.067 213 L HN 0.329 nan 8.230 nan 0.000 0.477 214 Q N -0.622 119.223 119.800 0.075 0.000 2.347 214 Q HA 0.189 4.510 4.340 -0.032 0.000 0.265 214 Q C -0.308 175.723 176.000 0.051 0.000 1.024 214 Q CA -0.310 55.536 55.803 0.072 0.000 0.731 214 Q CB 1.560 30.375 28.738 0.128 0.000 1.245 214 Q HN -0.016 nan 8.270 nan 0.000 0.472 215 D N 0.486 120.899 120.400 0.023 0.000 2.277 215 D HA -0.093 4.528 4.640 -0.032 0.000 0.208 215 D C 1.287 177.587 176.300 0.000 0.000 0.962 215 D CA 1.099 55.107 54.000 0.013 0.000 0.865 215 D CB 0.381 41.181 40.800 0.001 0.000 0.939 215 D HN 0.446 nan 8.370 nan 0.000 0.510 216 T N 0.523 115.068 114.554 -0.015 0.000 2.746 216 T HA -0.148 4.183 4.350 -0.032 0.000 0.267 216 T C 0.881 175.564 174.700 -0.027 0.000 1.039 216 T CA 1.025 63.100 62.100 -0.041 0.000 1.142 216 T CB -0.130 68.691 68.868 -0.078 0.000 0.866 216 T HN 0.177 nan 8.240 nan 0.000 0.444 217 K N -0.997 119.401 120.400 -0.004 0.000 3.192 217 K HA -0.150 4.151 4.320 -0.032 0.000 0.278 217 K C -0.250 176.352 176.600 0.004 0.000 1.164 217 K CA 0.418 56.728 56.287 0.038 0.000 0.816 217 K CB -2.252 30.290 32.500 0.069 0.000 1.256 217 K HN 0.458 nan 8.250 nan 0.000 0.497 218 C N -0.431 118.774 119.300 -0.158 0.000 3.613 218 C HA 0.132 4.573 4.460 -0.032 0.000 0.277 218 C C 1.282 175.981 174.990 -0.486 0.000 2.235 218 C CA -0.726 58.029 59.018 -0.437 0.000 1.657 218 C CB 0.161 27.677 27.740 -0.373 0.000 3.412 218 C HN 0.342 nan 8.230 nan 0.000 0.432 219 E N 1.359 121.359 120.200 -0.334 0.000 2.400 219 E HA 0.134 4.465 4.350 -0.032 0.000 0.195 219 E C 0.726 177.096 176.600 -0.383 0.000 1.012 219 E CA 0.851 57.029 56.400 -0.370 0.000 0.875 219 E CB 0.667 30.293 29.700 -0.123 0.000 0.859 219 E HN 0.634 nan 8.360 nan 0.000 0.498 220 V N -2.416 117.306 119.914 -0.321 0.000 3.114 220 V HA 0.549 4.650 4.120 -0.032 0.000 0.308 220 V C -2.914 173.108 176.094 -0.119 0.000 1.168 220 V CA -3.045 59.009 62.300 -0.410 0.000 1.015 220 V CB 1.775 33.077 31.823 -0.868 0.000 1.050 220 V HN -0.280 nan 8.190 nan 0.000 0.433 221 P HA 0.027 nan 4.420 nan 0.000 0.271 221 P C 0.719 178.034 177.300 0.024 0.000 1.212 221 P CA 0.089 63.203 63.100 0.022 0.000 0.788 221 P CB 0.345 32.065 31.700 0.034 0.000 0.865 222 L N 2.229 123.413 121.223 -0.065 0.000 2.079 222 L HA -0.205 4.115 4.340 -0.032 0.000 0.210 222 L C 1.611 178.506 176.870 0.041 0.000 1.081 222 L CA 2.229 57.007 54.840 -0.104 0.000 0.752 222 L CB -1.412 40.498 42.059 -0.249 0.000 0.896 222 L HN 0.467 nan 8.230 nan 0.000 0.433 223 D N -1.264 119.191 120.400 0.093 0.000 2.348 223 D HA -0.151 4.470 4.640 -0.032 0.000 0.216 223 D C 1.592 177.965 176.300 0.121 0.000 0.970 223 D CA 1.273 55.394 54.000 0.201 0.000 0.889 223 D CB -0.324 40.677 40.800 0.335 0.000 0.912 223 D HN 0.578 nan 8.370 nan 0.000 0.524 224 I N -3.619 116.958 120.570 0.011 0.000 4.240 224 I HA 0.298 4.449 4.170 -0.032 0.000 0.331 224 I C 1.694 177.735 176.117 -0.126 0.000 1.381 224 I CA -0.739 60.517 61.300 -0.073 0.000 1.136 224 I CB -0.096 37.747 38.000 -0.262 0.000 1.137 224 I HN 0.036 nan 8.210 nan 0.000 0.411 225 C N 1.881 121.140 119.300 -0.070 0.000 2.349 225 C HA -0.200 4.241 4.460 -0.032 0.000 0.274 225 C C 2.287 177.318 174.990 0.068 0.000 1.178 225 C CA 1.747 60.754 59.018 -0.020 0.000 1.769 225 C CB -0.641 27.131 27.740 0.053 0.000 2.047 225 C HN 0.650 nan 8.230 nan 0.000 0.448 226 Q N 0.480 120.335 119.800 0.092 0.000 2.175 226 Q HA 0.308 4.629 4.340 -0.032 0.000 0.225 226 Q C 0.414 176.490 176.000 0.127 0.000 0.837 226 Q CA 0.054 55.925 55.803 0.113 0.000 1.032 226 Q CB 0.859 29.645 28.738 0.079 0.000 1.137 226 Q HN 0.687 nan 8.270 nan 0.000 0.483 227 S N -0.124 115.670 115.700 0.157 0.000 2.713 227 S HA 0.669 5.120 4.470 -0.032 0.000 0.296 227 S C -0.020 174.700 174.600 0.200 0.000 1.114 227 S CA -0.533 57.757 58.200 0.150 0.000 0.997 227 S CB 1.056 64.338 63.200 0.137 0.000 1.249 227 S HN 0.116 nan 8.310 nan 0.000 0.534 228 I N 0.678 121.327 120.570 0.132 0.000 2.478 228 I HA 0.321 4.472 4.170 -0.032 0.000 0.287 228 I C -1.187 174.978 176.117 0.080 0.000 1.042 228 I CA -0.150 61.183 61.300 0.056 0.000 1.067 228 I CB 1.377 39.281 38.000 -0.160 0.000 1.233 228 I HN 0.534 nan 8.210 nan 0.000 0.431 229 C N 5.911 125.315 119.300 0.174 0.000 2.285 229 C HA 0.508 4.948 4.460 -0.032 0.000 0.335 229 C C 0.415 175.511 174.990 0.178 0.000 1.267 229 C CA -0.931 58.226 59.018 0.231 0.000 1.762 229 C CB -0.521 27.442 27.740 0.372 0.000 2.365 229 C HN 0.663 nan 8.230 nan 0.000 0.527 230 K N 1.724 122.249 120.400 0.208 0.000 2.185 230 K HA 0.602 4.903 4.320 -0.032 0.000 0.240 230 K C -1.270 175.555 176.600 0.376 0.000 0.983 230 K CA -0.599 55.800 56.287 0.186 0.000 0.873 230 K CB 1.725 34.219 32.500 -0.010 0.000 1.118 230 K HN 0.623 nan 8.250 nan 0.000 0.441 231 Y N 1.063 121.445 120.300 0.136 0.000 2.442 231 Y HA 0.307 4.837 4.550 -0.034 0.000 0.344 231 Y C -2.708 173.197 175.900 0.009 0.000 0.976 231 Y CA -2.624 55.574 58.100 0.163 0.000 1.040 231 Y CB 1.742 40.298 38.460 0.161 0.000 1.228 231 Y HN 0.391 nan 8.280 nan 0.000 0.451 232 P HA -0.036 nan 4.420 nan 0.000 0.264 232 P C -0.648 176.217 177.300 -0.725 0.000 1.183 232 P CA 0.493 63.121 63.100 -0.786 0.000 0.763 232 P CB 0.509 31.430 31.700 -1.297 0.000 0.807 233 D N 2.773 122.914 120.400 -0.431 0.000 2.741 233 D HA 0.042 4.663 4.640 -0.032 0.000 0.233 233 D C 0.633 176.832 176.300 -0.169 0.000 1.160 233 D CA -0.232 53.646 54.000 -0.203 0.000 1.003 233 D CB -0.389 40.337 40.800 -0.124 0.000 1.064 233 D HN 0.302 nan 8.370 nan 0.000 0.503 234 Y N 0.659 120.912 120.300 -0.079 0.000 2.151 234 Y HA -0.251 4.280 4.550 -0.031 0.000 0.284 234 Y C 2.338 178.224 175.900 -0.022 0.000 1.166 234 Y CA 0.876 58.942 58.100 -0.057 0.000 1.163 234 Y CB -0.141 38.288 38.460 -0.051 0.000 0.974 234 Y HN 0.286 nan 8.280 nan 0.000 0.511 235 L N -0.229 121.089 121.223 0.158 0.000 1.989 235 L HA -0.311 4.010 4.340 -0.032 0.000 0.211 235 L C 2.676 179.576 176.870 0.049 0.000 1.071 235 L CA 2.108 57.005 54.840 0.095 0.000 0.749 235 L CB -0.649 41.462 42.059 0.087 0.000 0.890 235 L HN 0.294 nan 8.230 nan 0.000 0.431 236 Q N -0.110 119.702 119.800 0.021 0.000 2.119 236 Q HA -0.191 4.129 4.340 -0.032 0.000 0.201 236 Q C 2.207 178.205 176.000 -0.003 0.000 0.972 236 Q CA 1.479 57.282 55.803 -0.001 0.000 0.847 236 Q CB -0.049 28.673 28.738 -0.026 0.000 0.903 236 Q HN 0.444 nan 8.270 nan 0.000 0.433 237 M N -0.284 119.309 119.600 -0.012 0.000 2.394 237 M HA -0.049 4.412 4.480 -0.032 0.000 0.264 237 M C 1.836 178.150 176.300 0.023 0.000 1.073 237 M CA 0.926 56.220 55.300 -0.011 0.000 1.111 237 M CB 0.259 32.831 32.600 -0.047 0.000 1.401 237 M HN 0.171 nan 8.290 nan 0.000 0.448 238 S N 0.438 116.160 115.700 0.037 0.000 2.425 238 S HA 0.095 4.546 4.470 -0.032 0.000 0.225 238 S C 2.015 176.629 174.600 0.022 0.000 1.024 238 S CA 0.894 59.116 58.200 0.037 0.000 0.951 238 S CB -0.030 63.197 63.200 0.044 0.000 0.796 238 S HN 0.531 nan 8.310 nan 0.000 0.498 239 A N 1.341 124.174 122.820 0.022 0.000 2.016 239 A HA 0.052 4.353 4.320 -0.032 0.000 0.217 239 A C 0.807 178.400 177.584 0.016 0.000 1.162 239 A CA 0.281 52.327 52.037 0.015 0.000 0.662 239 A CB -0.504 18.505 19.000 0.014 0.000 0.812 239 A HN 0.429 nan 8.150 nan 0.000 0.450 240 D N 0.543 120.958 120.400 0.024 0.000 2.658 240 D HA 0.012 4.633 4.640 -0.032 0.000 0.230 240 D C -0.614 175.712 176.300 0.043 0.000 1.118 240 D CA -0.522 53.501 54.000 0.038 0.000 0.848 240 D CB 0.858 41.695 40.800 0.061 0.000 1.160 240 D HN 0.163 nan 8.370 nan 0.000 0.497 241 P HA -0.234 nan 4.420 nan 0.000 0.213 241 P C 1.007 178.292 177.300 -0.025 0.000 1.170 241 P CA 1.597 64.645 63.100 -0.088 0.000 0.902 241 P CB -0.122 31.407 31.700 -0.286 0.000 0.789 242 Y N -0.303 120.102 120.300 0.175 0.000 2.263 242 Y HA 0.153 4.684 4.550 -0.032 0.000 0.292 242 Y C 1.955 178.017 175.900 0.270 0.000 1.130 242 Y CA 1.032 59.271 58.100 0.232 0.000 1.179 242 Y CB -0.851 37.705 38.460 0.160 0.000 0.998 242 Y HN 0.112 nan 8.280 nan 0.000 0.532 243 G N 0.579 109.574 108.800 0.325 0.000 2.256 243 G HA2 -0.248 3.693 3.960 -0.032 0.000 0.272 243 G HA3 -0.248 3.693 3.960 -0.032 0.000 0.272 243 G C 0.139 175.207 174.900 0.280 0.000 1.076 243 G CA 0.460 45.709 45.100 0.249 0.000 0.882 243 G HN 0.373 nan 8.290 nan 0.000 0.497 244 D N -0.033 120.525 120.400 0.264 0.000 2.348 244 D HA 0.076 4.697 4.640 -0.032 0.000 0.211 244 D C 2.345 178.667 176.300 0.036 0.000 0.998 244 D CA 0.951 55.100 54.000 0.248 0.000 0.873 244 D CB 0.088 41.055 40.800 0.278 0.000 0.925 244 D HN 0.408 nan 8.370 nan 0.000 0.524 245 S N 0.466 116.167 115.700 0.000 0.000 2.383 245 S HA -0.069 4.381 4.470 -0.032 0.000 0.227 245 S C 1.127 175.622 174.600 -0.175 0.000 1.026 245 S CA 0.764 58.899 58.200 -0.108 0.000 0.981 245 S CB -0.091 63.065 63.200 -0.072 0.000 0.818 245 S HN 0.433 nan 8.310 nan 0.000 0.472 246 M N -0.528 118.992 119.600 -0.135 0.000 2.298 246 M HA 0.441 4.902 4.480 -0.032 0.000 0.255 246 M C -1.324 174.966 176.300 -0.017 0.000 1.021 246 M CA -0.701 54.499 55.300 -0.167 0.000 0.968 246 M CB 0.839 33.405 32.600 -0.057 0.000 2.037 246 M HN 0.010 nan 8.290 nan 0.000 0.478 247 F N 1.238 121.294 119.950 0.176 0.000 2.735 247 F HA 0.756 5.263 4.527 -0.033 0.000 0.304 247 F C -1.054 174.916 175.800 0.283 0.000 1.119 247 F CA -1.376 56.735 58.000 0.186 0.000 1.280 247 F CB 0.007 39.109 39.000 0.171 0.000 0.994 247 F HN 0.521 nan 8.300 nan 0.000 0.520 248 F N 1.388 121.494 119.950 0.260 0.000 2.652 248 F HA 0.507 5.015 4.527 -0.031 0.000 0.320 248 F C -1.895 173.965 175.800 0.100 0.000 1.115 248 F CA -1.604 56.518 58.000 0.202 0.000 1.053 248 F CB 0.925 40.092 39.000 0.278 0.000 1.297 248 F HN 0.153 nan 8.300 nan 0.000 0.471 249 C N 7.888 126.865 119.300 -0.538 0.000 2.642 249 C HA 0.872 5.313 4.460 -0.032 0.000 0.344 249 C C -2.301 172.403 174.990 -0.477 0.000 1.110 249 C CA -0.548 58.273 59.018 -0.328 0.000 1.298 249 C CB 0.363 28.061 27.740 -0.070 0.000 1.827 249 C HN 0.785 nan 8.230 nan 0.000 0.467 250 L N 6.390 127.405 121.223 -0.348 0.000 2.409 250 L HA 0.805 5.126 4.340 -0.032 0.000 0.272 250 L C -0.001 176.787 176.870 -0.138 0.000 0.980 250 L CA -0.077 54.572 54.840 -0.320 0.000 0.826 250 L CB 1.841 43.651 42.059 -0.414 0.000 1.268 250 L HN 0.900 nan 8.230 nan 0.000 0.407 251 R N 2.188 122.607 120.500 -0.134 0.000 2.808 251 R HA 0.958 5.278 4.340 -0.032 0.000 0.272 251 R C -1.013 175.250 176.300 -0.062 0.000 0.995 251 R CA -1.131 54.938 56.100 -0.053 0.000 0.917 251 R CB 2.213 32.479 30.300 -0.056 0.000 1.217 251 R HN 0.486 nan 8.270 nan 0.000 0.471 252 R N 1.292 121.786 120.500 -0.009 0.000 2.879 252 R HA 0.124 4.445 4.340 -0.032 0.000 0.291 252 R C -1.667 174.659 176.300 0.044 0.000 1.246 252 R CA -0.284 55.813 56.100 -0.006 0.000 1.083 252 R CB 1.210 31.484 30.300 -0.043 0.000 1.274 252 R HN 0.979 nan 8.270 nan 0.000 0.393 253 E N 3.846 124.084 120.200 0.064 0.000 2.359 253 E HA 0.513 4.844 4.350 -0.032 0.000 0.266 253 E C -1.383 175.265 176.600 0.080 0.000 0.920 253 E CA -1.067 55.390 56.400 0.095 0.000 0.788 253 E CB 2.692 32.473 29.700 0.135 0.000 1.279 253 E HN 0.581 nan 8.360 nan 0.000 0.438 254 Q N 0.733 120.590 119.800 0.095 0.000 2.617 254 Q HA 0.514 4.835 4.340 -0.032 0.000 0.270 254 Q C -1.450 174.622 176.000 0.119 0.000 0.967 254 Q CA -1.111 54.749 55.803 0.095 0.000 0.887 254 Q CB 1.421 30.211 28.738 0.087 0.000 1.516 254 Q HN 0.611 nan 8.270 nan 0.000 0.395 255 L N -1.396 119.907 121.223 0.134 0.000 3.119 255 L HA 0.884 5.205 4.340 -0.032 0.000 0.283 255 L C -1.688 175.326 176.870 0.240 0.000 1.028 255 L CA -0.825 54.104 54.840 0.148 0.000 0.975 255 L CB 0.525 42.623 42.059 0.065 0.000 1.543 255 L HN 1.142 nan 8.230 nan 0.000 0.390 256 F N -1.302 118.658 119.950 0.017 0.000 2.741 256 F HA 0.897 5.420 4.527 -0.005 0.000 0.311 256 F C -0.986 174.818 175.800 0.006 0.000 1.149 256 F CA -0.633 57.371 58.000 0.007 0.000 0.930 256 F CB 1.012 40.013 39.000 0.000 0.000 1.312 256 F HN 0.897 nan 8.300 nan 0.000 0.450 257 A N 2.522 125.418 122.820 0.127 0.000 2.310 257 A HA 0.573 4.874 4.320 -0.032 0.000 0.300 257 A C 0.852 178.406 177.584 -0.050 0.000 1.269 257 A CA -0.316 51.740 52.037 0.033 0.000 0.909 257 A CB 0.620 19.790 19.000 0.284 0.000 1.144 257 A HN 0.928 nan 8.150 nan 0.000 0.540 258 R N 1.818 122.113 120.500 -0.342 0.000 2.052 258 R HA 0.093 4.414 4.340 -0.032 0.000 0.224 258 R C -0.191 175.755 176.300 -0.590 0.000 1.149 258 R CA 1.539 57.429 56.100 -0.350 0.000 0.962 258 R CB -0.126 30.013 30.300 -0.269 0.000 0.856 258 R HN 0.833 nan 8.270 nan 0.000 0.433 259 H N -1.849 116.915 119.070 -0.510 0.000 2.768 259 H HA 0.377 4.915 4.556 -0.030 0.000 0.371 259 H C -1.267 173.692 175.328 -0.615 0.000 1.151 259 H CA -0.619 54.967 56.048 -0.770 0.000 1.165 259 H CB 1.516 30.676 29.762 -1.004 0.000 1.722 259 H HN 0.005 nan 8.280 nan 0.000 0.543 260 F N 2.230 121.878 119.950 -0.503 0.000 2.415 260 F HA 0.301 4.807 4.527 -0.035 0.000 0.348 260 F C -0.479 175.208 175.800 -0.189 0.000 1.119 260 F CA -0.751 57.071 58.000 -0.296 0.000 1.069 260 F CB 1.219 40.131 39.000 -0.146 0.000 1.124 260 F HN 0.208 nan 8.300 nan 0.000 0.472 261 W N 1.456 122.977 121.300 0.368 0.000 2.992 261 W HA 0.342 4.985 4.660 -0.027 0.000 0.342 261 W C -0.740 175.948 176.519 0.283 0.000 1.176 261 W CA -1.144 56.378 57.345 0.295 0.000 1.118 261 W CB 1.383 31.006 29.460 0.271 0.000 1.457 261 W HN 0.412 nan 8.180 nan 0.000 0.573 262 N N 0.436 119.419 118.700 0.472 0.000 2.483 262 N HA 0.486 5.207 4.740 -0.032 0.000 0.285 262 N C -0.756 174.822 175.510 0.112 0.000 1.210 262 N CA -0.653 52.526 53.050 0.215 0.000 0.931 262 N CB 1.267 39.846 38.487 0.154 0.000 1.220 262 N HN -0.037 nan 8.380 nan 0.000 0.542 263 R N 0.968 121.463 120.500 -0.007 0.000 2.494 263 R HA 0.438 4.759 4.340 -0.032 0.000 0.305 263 R C -0.875 175.385 176.300 -0.067 0.000 0.959 263 R CA -0.616 55.456 56.100 -0.046 0.000 0.864 263 R CB 1.422 31.687 30.300 -0.060 0.000 1.159 263 R HN 0.591 nan 8.270 nan 0.000 0.446 264 A N 1.209 123.983 122.820 -0.076 0.000 2.371 264 A HA 0.705 5.005 4.320 -0.032 0.000 0.257 264 A C 0.504 178.044 177.584 -0.072 0.000 1.089 264 A CA 0.661 52.657 52.037 -0.069 0.000 0.794 264 A CB 0.444 19.400 19.000 -0.073 0.000 1.029 264 A HN 0.855 nan 8.150 nan 0.000 0.488 265 G N -0.381 108.382 108.800 -0.062 0.000 2.355 265 G HA2 0.466 4.407 3.960 -0.032 0.000 0.619 265 G HA3 0.466 4.407 3.960 -0.032 0.000 0.619 265 G C -0.254 174.614 174.900 -0.053 0.000 1.337 265 G CA -0.090 44.976 45.100 -0.058 0.000 0.993 265 G HN 1.984 nan 8.290 nan 0.000 0.599 266 T N -0.897 113.629 114.554 -0.046 0.000 2.909 266 T HA 0.604 4.935 4.350 -0.032 0.000 0.289 266 T C 0.844 175.518 174.700 -0.045 0.000 1.005 266 T CA -0.645 61.430 62.100 -0.041 0.000 1.084 266 T CB 1.038 69.887 68.868 -0.032 0.000 0.975 266 T HN 0.609 nan 8.240 nan 0.000 0.509 267 M N 3.405 122.978 119.600 -0.045 0.000 2.194 267 M HA 0.227 4.688 4.480 -0.032 0.000 0.347 267 M C 1.652 177.932 176.300 -0.033 0.000 1.439 267 M CA -0.394 54.878 55.300 -0.046 0.000 1.131 267 M CB 0.104 32.675 32.600 -0.049 0.000 1.733 267 M HN 1.083 nan 8.290 nan 0.000 0.467 268 G N 3.594 112.374 108.800 -0.033 0.000 2.484 268 G HA2 -0.097 3.844 3.960 -0.032 0.000 0.215 268 G HA3 -0.097 3.844 3.960 -0.032 0.000 0.215 268 G C 0.254 175.143 174.900 -0.019 0.000 1.219 268 G CA 0.325 45.410 45.100 -0.025 0.000 0.791 268 G HN 0.620 nan 8.290 nan 0.000 0.550 269 D N 1.170 121.558 120.400 -0.020 0.000 2.264 269 D HA 0.342 4.963 4.640 -0.032 0.000 0.250 269 D C -0.105 176.192 176.300 -0.005 0.000 1.113 269 D CA 0.217 54.210 54.000 -0.012 0.000 0.871 269 D CB 1.331 42.123 40.800 -0.013 0.000 1.167 269 D HN 0.010 nan 8.370 nan 0.000 0.447 270 T N 0.649 115.207 114.554 0.007 0.000 2.817 270 T HA 0.201 4.531 4.350 -0.032 0.000 0.293 270 T C 0.688 175.417 174.700 0.048 0.000 0.964 270 T CA -0.762 61.351 62.100 0.023 0.000 1.085 270 T CB 1.136 70.021 68.868 0.029 0.000 0.921 270 T HN 0.032 nan 8.240 nan 0.000 0.502 271 V N 6.318 126.272 119.914 0.068 0.000 2.458 271 V HA 0.085 4.185 4.120 -0.032 0.000 0.287 271 V C -1.778 174.436 176.094 0.199 0.000 1.009 271 V CA -1.313 61.061 62.300 0.124 0.000 1.091 271 V CB -0.631 31.260 31.823 0.114 0.000 0.960 271 V HN 0.755 nan 8.190 nan 0.000 0.476 272 P HA -0.002 nan 4.420 nan 0.000 0.262 272 P C 0.860 178.180 177.300 0.033 0.000 1.182 272 P CA 0.140 63.282 63.100 0.071 0.000 0.761 272 P CB 0.428 32.154 31.700 0.043 0.000 0.795 273 Q N 1.753 121.501 119.800 -0.087 0.000 2.234 273 Q HA -0.126 4.194 4.340 -0.032 0.000 0.206 273 Q C 1.523 177.304 176.000 -0.365 0.000 0.980 273 Q CA 1.903 57.500 55.803 -0.344 0.000 0.869 273 Q CB -0.367 28.236 28.738 -0.226 0.000 0.912 273 Q HN 0.599 nan 8.270 nan 0.000 0.436 274 S N -0.649 114.953 115.700 -0.165 0.000 2.660 274 S HA 0.048 4.499 4.470 -0.032 0.000 0.228 274 S C 1.455 176.013 174.600 -0.070 0.000 0.966 274 S CA 0.209 58.342 58.200 -0.112 0.000 0.940 274 S CB -0.132 63.034 63.200 -0.057 0.000 0.773 274 S HN 0.275 nan 8.310 nan 0.000 0.535 275 L N 0.275 121.467 121.223 -0.053 0.000 2.766 275 L HA 0.426 4.747 4.340 -0.032 0.000 0.242 275 L C -0.106 176.881 176.870 0.194 0.000 1.136 275 L CA -0.460 54.430 54.840 0.084 0.000 0.933 275 L CB 0.095 42.249 42.059 0.158 0.000 1.241 275 L HN 0.599 nan 8.230 nan 0.000 0.522 276 Y N -2.894 117.413 120.300 0.010 0.000 2.750 276 Y HA 0.581 5.112 4.550 -0.032 0.000 0.335 276 Y C -1.249 174.657 175.900 0.010 0.000 1.252 276 Y CA -1.669 56.438 58.100 0.012 0.000 1.064 276 Y CB 0.814 39.284 38.460 0.017 0.000 1.321 276 Y HN -0.317 nan 8.280 nan 0.000 0.451 277 I N 2.496 123.183 120.570 0.196 0.000 2.355 277 I HA 0.354 4.505 4.170 -0.032 0.000 0.288 277 I C -0.115 176.121 176.117 0.199 0.000 0.999 277 I CA -1.387 59.967 61.300 0.089 0.000 1.163 277 I CB 1.159 39.200 38.000 0.068 0.000 1.316 277 I HN 0.652 nan 8.210 nan 0.000 0.454 278 K N 3.253 123.732 120.400 0.132 0.000 2.469 278 K HA 0.309 4.609 4.320 -0.032 0.000 0.274 278 K C 0.696 177.366 176.600 0.118 0.000 0.983 278 K CA 0.201 56.598 56.287 0.183 0.000 0.974 278 K CB 0.826 33.390 32.500 0.107 0.000 0.913 278 K HN 0.898 nan 8.250 nan 0.000 0.493 279 G N 0.466 109.331 108.800 0.108 0.000 3.122 279 G HA2 0.494 4.434 3.960 -0.032 0.000 0.180 279 G HA3 0.494 4.434 3.960 -0.032 0.000 0.180 279 G C -0.765 174.165 174.900 0.051 0.000 1.279 279 G CA -0.438 44.702 45.100 0.067 0.000 0.987 279 G HN 0.612 nan 8.290 nan 0.000 0.589 280 T N -3.578 110.998 114.554 0.038 0.000 2.907 280 T HA 0.699 5.030 4.350 -0.032 0.000 0.290 280 T C 0.810 175.524 174.700 0.025 0.000 1.066 280 T CA 0.525 62.643 62.100 0.030 0.000 1.012 280 T CB 1.270 70.152 68.868 0.024 0.000 1.184 280 T HN 2.346 nan 8.240 nan 0.000 0.522 281 G N 1.709 110.521 108.800 0.020 0.000 2.564 281 G HA2 -0.343 3.598 3.960 -0.032 0.000 0.273 281 G HA3 -0.343 3.598 3.960 -0.032 0.000 0.273 281 G C 0.979 175.888 174.900 0.015 0.000 1.242 281 G CA 1.048 46.158 45.100 0.016 0.000 0.951 281 G HN 1.665 nan 8.290 nan 0.000 0.564 282 M N -0.745 118.862 119.600 0.012 0.000 2.144 282 M HA -0.012 4.448 4.480 -0.032 0.000 0.260 282 M C 2.190 178.494 176.300 0.008 0.000 1.067 282 M CA 2.672 57.977 55.300 0.009 0.000 1.095 282 M CB -0.313 32.292 32.600 0.009 0.000 1.365 282 M HN 0.428 nan 8.290 nan 0.000 0.406 283 R N 0.680 121.188 120.500 0.013 0.000 2.328 283 R HA 0.188 4.509 4.340 -0.032 0.000 0.206 283 R C 2.044 178.360 176.300 0.026 0.000 0.990 283 R CA 0.385 56.492 56.100 0.013 0.000 1.085 283 R CB -0.219 30.093 30.300 0.021 0.000 0.998 283 R HN 0.628 nan 8.270 nan 0.000 0.484 284 A N 0.007 122.844 122.820 0.029 0.000 1.872 284 A HA -0.017 4.283 4.320 -0.032 0.000 0.214 284 A C 1.147 178.769 177.584 0.064 0.000 1.187 284 A CA 0.903 52.968 52.037 0.048 0.000 0.614 284 A CB 0.123 19.145 19.000 0.037 0.000 0.826 284 A HN 0.209 nan 8.150 nan 0.000 0.442 285 S N 0.361 116.078 115.700 0.029 0.000 2.501 285 S HA 0.557 5.008 4.470 -0.032 0.000 0.301 285 S C -2.794 171.768 174.600 -0.064 0.000 1.096 285 S CA -1.798 56.412 58.200 0.015 0.000 1.063 285 S CB 1.074 64.285 63.200 0.018 0.000 1.042 285 S HN 0.267 nan 8.310 nan 0.000 0.494 286 P HA 0.238 nan 4.420 nan 0.000 0.268 286 P C 0.469 177.694 177.300 -0.125 0.000 1.205 286 P CA -0.183 62.773 63.100 -0.241 0.000 0.771 286 P CB 0.349 31.779 31.700 -0.450 0.000 0.858 287 G N 1.219 109.958 108.800 -0.102 0.000 2.666 287 G HA2 0.193 4.133 3.960 -0.032 0.000 0.207 287 G HA3 0.193 4.133 3.960 -0.032 0.000 0.207 287 G C -0.265 174.579 174.900 -0.093 0.000 1.481 287 G CA -0.403 44.655 45.100 -0.070 0.000 1.071 287 G HN 0.590 nan 8.290 nan 0.000 0.572 288 S N -1.866 113.774 115.700 -0.099 0.000 2.549 288 S HA 0.238 4.689 4.470 -0.032 0.000 0.279 288 S C 0.253 174.677 174.600 -0.293 0.000 1.321 288 S CA -0.628 57.475 58.200 -0.162 0.000 1.054 288 S CB 0.124 63.235 63.200 -0.147 0.000 0.899 288 S HN 0.511 nan 8.310 nan 0.000 0.497 289 C N 5.059 124.154 119.300 -0.342 0.000 2.859 289 C HA 0.389 4.830 4.460 -0.032 0.000 0.256 289 C C -0.401 174.250 174.990 -0.565 0.000 1.660 289 C CA -0.702 58.023 59.018 -0.488 0.000 1.755 289 C CB -1.213 26.430 27.740 -0.162 0.000 3.127 289 C HN 0.618 nan 8.230 nan 0.000 0.494 290 V N 1.718 121.284 119.914 -0.580 0.000 2.304 290 V HA 0.391 4.492 4.120 -0.032 0.000 0.278 290 V C -0.776 175.105 176.094 -0.354 0.000 1.018 290 V CA -0.352 61.752 62.300 -0.327 0.000 0.814 290 V CB 0.029 31.757 31.823 -0.160 0.000 1.021 290 V HN 0.455 nan 8.190 nan 0.000 0.440 291 Y N 2.165 122.484 120.300 0.033 0.000 2.457 291 Y HA 0.726 5.258 4.550 -0.031 0.000 0.333 291 Y C 0.652 176.591 175.900 0.065 0.000 1.119 291 Y CA -0.685 57.449 58.100 0.056 0.000 1.143 291 Y CB 2.191 40.653 38.460 0.002 0.000 1.230 291 Y HN 0.626 nan 8.280 nan 0.000 0.469 292 S N 2.230 118.104 115.700 0.289 0.000 2.649 292 S HA 0.544 4.994 4.470 -0.032 0.000 0.274 292 S C -3.386 171.360 174.600 0.243 0.000 1.176 292 S CA -1.431 56.907 58.200 0.230 0.000 0.988 292 S CB 2.248 65.616 63.200 0.280 0.000 1.071 292 S HN 0.390 nan 8.310 nan 0.000 0.478 293 P HA 0.411 nan 4.420 nan 0.000 0.287 293 P C -0.391 176.893 177.300 -0.026 0.000 1.270 293 P CA -0.497 62.629 63.100 0.043 0.000 0.844 293 P CB 1.476 33.177 31.700 0.001 0.000 1.068 294 S N 2.759 118.391 115.700 -0.112 0.000 2.499 294 S HA 0.394 4.844 4.470 -0.032 0.000 0.275 294 S C -1.941 172.554 174.600 -0.175 0.000 1.257 294 S CA -1.191 56.967 58.200 -0.070 0.000 1.050 294 S CB 0.038 63.166 63.200 -0.120 0.000 0.937 294 S HN 0.361 nan 8.310 nan 0.000 0.490 295 P HA 0.373 nan 4.420 nan 0.000 0.275 295 P C -0.515 176.646 177.300 -0.232 0.000 1.266 295 P CA -0.485 62.494 63.100 -0.202 0.000 0.793 295 P CB 1.008 32.624 31.700 -0.139 0.000 1.074 296 S N -1.046 114.472 115.700 -0.304 0.000 2.583 296 S HA 0.508 4.958 4.470 -0.032 0.000 0.294 296 S C -0.780 173.695 174.600 -0.209 0.000 1.121 296 S CA -0.615 57.377 58.200 -0.347 0.000 0.910 296 S CB 0.041 62.801 63.200 -0.733 0.000 1.102 296 S HN 0.668 nan 8.310 nan 0.000 0.451 297 G N 2.456 111.266 108.800 0.017 0.000 2.338 297 G HA2 0.523 4.463 3.960 -0.032 0.000 0.298 297 G HA3 0.523 4.463 3.960 -0.032 0.000 0.298 297 G C 0.482 175.511 174.900 0.215 0.000 1.140 297 G CA -0.078 45.106 45.100 0.140 0.000 0.860 297 G HN 0.783 nan 8.290 nan 0.000 0.470 298 S N 1.371 117.257 115.700 0.310 0.000 2.229 298 S HA 0.213 4.664 4.470 -0.032 0.000 0.221 298 S C 1.058 175.752 174.600 0.156 0.000 1.316 298 S CA -0.471 57.904 58.200 0.291 0.000 1.002 298 S CB -0.220 63.085 63.200 0.175 0.000 0.854 298 S HN 0.395 nan 8.310 nan 0.000 0.451 299 I N 1.122 121.749 120.570 0.096 0.000 2.710 299 I HA 0.119 4.270 4.170 -0.032 0.000 0.286 299 I C -0.098 176.058 176.117 0.065 0.000 1.181 299 I CA 0.232 61.572 61.300 0.065 0.000 1.430 299 I CB 0.812 38.832 38.000 0.034 0.000 1.367 299 I HN 0.198 nan 8.210 nan 0.000 0.577 300 V N 6.762 126.711 119.914 0.059 0.000 2.334 300 V HA 0.507 4.608 4.120 -0.032 0.000 0.281 300 V C -0.182 175.934 176.094 0.038 0.000 1.016 300 V CA 0.087 62.420 62.300 0.054 0.000 0.832 300 V CB 1.462 33.322 31.823 0.061 0.000 0.999 300 V HN 0.850 nan 8.190 nan 0.000 0.439 301 T N 3.159 117.731 114.554 0.030 0.000 2.924 301 T HA 0.401 4.732 4.350 -0.032 0.000 0.291 301 T C 1.192 175.902 174.700 0.016 0.000 1.045 301 T CA 0.150 62.263 62.100 0.020 0.000 1.015 301 T CB 1.939 70.815 68.868 0.014 0.000 1.103 301 T HN 1.012 nan 8.240 nan 0.000 0.496 302 S N 1.590 117.297 115.700 0.012 0.000 2.461 302 S HA -0.037 4.413 4.470 -0.032 0.000 0.228 302 S C 1.183 175.784 174.600 0.002 0.000 1.005 302 S CA 0.686 58.891 58.200 0.008 0.000 0.942 302 S CB -0.253 62.951 63.200 0.006 0.000 0.776 302 S HN 0.767 nan 8.310 nan 0.000 0.514 303 D N 2.466 122.867 120.400 0.001 0.000 2.218 303 D HA -0.044 4.577 4.640 -0.032 0.000 0.204 303 D C 1.423 177.720 176.300 -0.005 0.000 0.976 303 D CA 1.461 55.460 54.000 -0.002 0.000 0.853 303 D CB -0.218 40.582 40.800 -0.001 0.000 0.939 303 D HN 0.694 nan 8.370 nan 0.000 0.481 304 S N -0.287 115.410 115.700 -0.004 0.000 2.561 304 S HA 0.170 4.621 4.470 -0.032 0.000 0.245 304 S C 0.481 175.064 174.600 -0.027 0.000 1.001 304 S CA -0.643 57.550 58.200 -0.011 0.000 1.002 304 S CB 0.601 63.799 63.200 -0.004 0.000 0.805 304 S HN -0.104 nan 8.310 nan 0.000 0.458 305 Q N 1.011 120.796 119.800 -0.025 0.000 2.352 305 Q HA 0.475 4.796 4.340 -0.032 0.000 0.260 305 Q C 0.388 176.332 176.000 -0.093 0.000 0.976 305 Q CA -0.234 55.542 55.803 -0.045 0.000 0.881 305 Q CB 1.121 29.855 28.738 -0.007 0.000 1.235 305 Q HN 0.380 nan 8.270 nan 0.000 0.419 306 L N 2.764 123.840 121.223 -0.245 0.000 2.590 306 L HA 0.409 4.729 4.340 -0.032 0.000 0.227 306 L C -0.639 176.008 176.870 -0.372 0.000 1.099 306 L CA 0.451 55.071 54.840 -0.366 0.000 0.872 306 L CB 0.270 41.936 42.059 -0.654 0.000 1.088 306 L HN 0.622 nan 8.230 nan 0.000 0.479 307 F N -1.066 118.943 119.950 0.098 0.000 2.629 307 F HA 0.306 4.816 4.527 -0.028 0.000 0.386 307 F C 1.396 177.178 175.800 -0.030 0.000 1.135 307 F CA -0.800 57.238 58.000 0.062 0.000 1.116 307 F CB 0.315 39.334 39.000 0.031 0.000 1.426 307 F HN -0.163 nan 8.300 nan 0.000 0.501 308 N N -0.630 118.169 118.700 0.165 0.000 2.778 308 N HA -0.227 4.494 4.740 -0.032 0.000 0.249 308 N C -1.094 174.366 175.510 -0.084 0.000 1.069 308 N CA 0.718 53.771 53.050 0.006 0.000 0.831 308 N CB -0.763 37.731 38.487 0.011 0.000 1.142 308 N HN 0.382 nan 8.380 nan 0.000 0.573 309 K N 0.316 120.623 120.400 -0.155 0.000 2.318 309 K HA 0.502 4.802 4.320 -0.032 0.000 0.249 309 K C -2.583 173.654 176.600 -0.604 0.000 0.942 309 K CA -1.654 54.419 56.287 -0.356 0.000 0.808 309 K CB 2.203 34.450 32.500 -0.421 0.000 1.189 309 K HN -0.135 nan 8.250 nan 0.000 0.428 310 P HA 0.239 nan 4.420 nan 0.000 0.282 310 P C -1.418 175.139 177.300 -1.237 0.000 1.259 310 P CA -0.434 62.149 63.100 -0.861 0.000 0.826 310 P CB 0.763 31.983 31.700 -0.800 0.000 1.064 311 Y N -0.502 119.303 120.300 -0.826 0.000 2.457 311 Y HA 0.387 4.917 4.550 -0.035 0.000 0.343 311 Y C -0.570 174.877 175.900 -0.754 0.000 0.994 311 Y CA -0.540 57.180 58.100 -0.633 0.000 1.031 311 Y CB 1.908 40.271 38.460 -0.161 0.000 1.246 311 Y HN 0.350 nan 8.280 nan 0.000 0.449 312 W N 4.584 125.996 121.300 0.187 0.000 2.417 312 W HA 0.612 5.254 4.660 -0.031 0.000 0.315 312 W C -1.023 175.631 176.519 0.224 0.000 1.045 312 W CA -0.915 56.510 57.345 0.133 0.000 1.221 312 W CB 0.929 30.471 29.460 0.138 0.000 1.309 312 W HN 0.269 nan 8.180 nan 0.000 0.453 313 L N 5.663 127.075 121.223 0.315 0.000 2.384 313 L HA 0.096 4.417 4.340 -0.032 0.000 0.258 313 L C 1.810 178.842 176.870 0.271 0.000 1.266 313 L CA -0.582 54.428 54.840 0.283 0.000 1.162 313 L CB -0.766 41.335 42.059 0.071 0.000 1.375 313 L HN 0.660 nan 8.230 nan 0.000 0.420 314 H N 1.513 120.717 119.070 0.224 0.000 2.290 314 H HA -0.027 4.510 4.556 -0.032 0.000 0.298 314 H C -0.023 175.381 175.328 0.128 0.000 1.087 314 H CA 0.839 56.988 56.048 0.169 0.000 1.291 314 H CB -0.042 29.819 29.762 0.164 0.000 1.369 314 H HN 0.414 nan 8.280 nan 0.000 0.492 315 K N 0.364 120.362 120.400 -0.670 0.000 2.690 315 K HA 0.559 4.859 4.320 -0.032 0.000 0.264 315 K C -0.783 175.630 176.600 -0.311 0.000 1.040 315 K CA 0.057 56.141 56.287 -0.339 0.000 0.946 315 K CB 2.743 35.131 32.500 -0.188 0.000 1.268 315 K HN 0.448 nan 8.250 nan 0.000 0.473 316 A N 1.723 124.484 122.820 -0.098 0.000 2.567 316 A HA -0.089 4.212 4.320 -0.032 0.000 0.236 316 A C 1.278 178.891 177.584 0.048 0.000 1.088 316 A CA 0.560 52.623 52.037 0.043 0.000 0.776 316 A CB 0.231 19.308 19.000 0.129 0.000 1.033 316 A HN 0.866 nan 8.150 nan 0.000 0.513 317 Q N 0.695 120.556 119.800 0.101 0.000 2.123 317 Q HA 0.256 4.577 4.340 -0.032 0.000 0.196 317 Q C 1.110 177.134 176.000 0.040 0.000 0.958 317 Q CA 1.276 57.117 55.803 0.062 0.000 0.841 317 Q CB -0.822 27.956 28.738 0.065 0.000 0.915 317 Q HN 0.838 nan 8.270 nan 0.000 0.455 318 G N -0.548 108.306 108.800 0.091 0.000 2.504 318 G HA2 0.120 4.061 3.960 -0.032 0.000 0.257 318 G HA3 0.120 4.061 3.960 -0.032 0.000 0.257 318 G C -0.157 174.781 174.900 0.063 0.000 1.451 318 G CA -0.014 45.118 45.100 0.053 0.000 1.059 318 G HN 0.462 nan 8.290 nan 0.000 0.550 319 H N -1.091 118.094 119.070 0.191 0.000 2.497 319 H HA 0.098 4.635 4.556 -0.031 0.000 0.282 319 H C 0.732 176.203 175.328 0.238 0.000 1.003 319 H CA -0.120 56.050 56.048 0.204 0.000 1.307 319 H CB 0.415 30.318 29.762 0.234 0.000 1.437 319 H HN 0.232 nan 8.280 nan 0.000 0.544 320 N N 1.377 120.326 118.700 0.416 0.000 2.422 320 N HA -0.069 4.652 4.740 -0.032 0.000 0.264 320 N C -0.795 174.846 175.510 0.218 0.000 1.063 320 N CA 0.085 53.361 53.050 0.377 0.000 0.959 320 N CB 0.522 39.319 38.487 0.517 0.000 1.087 320 N HN 0.229 nan 8.380 nan 0.000 0.483 321 N N 2.885 121.615 118.700 0.050 0.000 3.271 321 N HA 0.159 4.880 4.740 -0.032 0.000 0.303 321 N C 0.471 175.795 175.510 -0.311 0.000 1.415 321 N CA 0.323 53.323 53.050 -0.083 0.000 1.159 321 N CB -0.450 38.009 38.487 -0.046 0.000 1.432 321 N HN 0.862 nan 8.380 nan 0.000 0.521 322 G N 0.106 108.451 108.800 -0.758 0.000 2.162 322 G HA2 -0.264 3.677 3.960 -0.032 0.000 0.260 322 G HA3 -0.264 3.677 3.960 -0.032 0.000 0.260 322 G C 0.093 174.658 174.900 -0.559 0.000 0.976 322 G CA 0.235 44.605 45.100 -1.216 0.000 0.655 322 G HN 0.326 nan 8.290 nan 0.000 0.533 323 V N 1.099 120.795 119.914 -0.363 0.000 2.479 323 V HA 0.245 4.346 4.120 -0.032 0.000 0.281 323 V C 1.177 177.052 176.094 -0.365 0.000 1.031 323 V CA 0.033 62.086 62.300 -0.411 0.000 1.038 323 V CB 0.994 32.420 31.823 -0.661 0.000 0.981 323 V HN 0.443 nan 8.190 nan 0.000 0.478 324 C N 5.875 125.052 119.300 -0.205 0.000 2.145 324 C HA 0.299 4.740 4.460 -0.032 0.000 0.374 324 C C 0.337 175.328 174.990 0.002 0.000 1.035 324 C CA -1.417 57.605 59.018 0.007 0.000 1.431 324 C CB -1.804 25.997 27.740 0.102 0.000 1.789 324 C HN 0.858 nan 8.230 nan 0.000 0.483 325 W N 1.809 123.260 121.300 0.252 0.000 2.181 325 W HA 0.286 4.926 4.660 -0.032 0.000 0.335 325 W C 1.202 177.896 176.519 0.293 0.000 1.310 325 W CA 0.386 57.864 57.345 0.222 0.000 1.226 325 W CB -0.088 29.511 29.460 0.232 0.000 1.155 325 W HN 0.804 nan 8.180 nan 0.000 0.565 326 H N 0.298 119.558 119.070 0.317 0.000 3.211 326 H HA -0.254 4.283 4.556 -0.032 0.000 0.240 326 H C 0.292 175.701 175.328 0.136 0.000 1.148 326 H CA 1.049 57.204 56.048 0.178 0.000 1.160 326 H CB -1.932 27.932 29.762 0.170 0.000 1.232 326 H HN 0.535 nan 8.280 nan 0.000 0.321 327 N N 0.166 118.991 118.700 0.209 0.000 2.705 327 N HA -0.216 4.505 4.740 -0.032 0.000 0.255 327 N C -0.296 175.249 175.510 0.058 0.000 1.008 327 N CA 1.478 54.596 53.050 0.114 0.000 0.742 327 N CB -0.649 37.884 38.487 0.077 0.000 0.906 327 N HN 0.735 nan 8.380 nan 0.000 0.541 328 Q N -0.615 119.248 119.800 0.105 0.000 2.451 328 Q HA 0.775 5.096 4.340 -0.032 0.000 0.281 328 Q C -1.161 174.869 176.000 0.050 0.000 1.099 328 Q CA -0.866 54.959 55.803 0.037 0.000 0.806 328 Q CB 2.481 31.311 28.738 0.153 0.000 1.419 328 Q HN 0.251 nan 8.270 nan 0.000 0.427 329 L N 1.232 122.396 121.223 -0.099 0.000 2.565 329 L HA 0.538 4.858 4.340 -0.032 0.000 0.261 329 L C -2.096 174.679 176.870 -0.159 0.000 0.932 329 L CA -0.143 54.706 54.840 0.016 0.000 0.878 329 L CB 1.646 43.689 42.059 -0.027 0.000 1.333 329 L HN 0.488 nan 8.230 nan 0.000 0.409 330 F N 4.465 124.363 119.950 -0.087 0.000 2.444 330 F HA 0.683 5.190 4.527 -0.033 0.000 0.342 330 F C -0.164 175.615 175.800 -0.035 0.000 1.121 330 F CA -0.822 57.093 58.000 -0.141 0.000 0.997 330 F CB 2.060 40.896 39.000 -0.273 0.000 1.130 330 F HN 0.087 nan 8.300 nan 0.000 0.454 331 V N 2.809 122.836 119.914 0.189 0.000 2.350 331 V HA 0.411 4.512 4.120 -0.032 0.000 0.285 331 V C -0.328 175.895 176.094 0.215 0.000 1.014 331 V CA -0.643 61.805 62.300 0.246 0.000 0.831 331 V CB 1.462 33.482 31.823 0.327 0.000 1.000 331 V HN 0.775 nan 8.190 nan 0.000 0.433 332 T N 4.799 119.457 114.554 0.173 0.000 2.758 332 T HA 0.688 5.018 4.350 -0.032 0.000 0.285 332 T C -0.282 174.540 174.700 0.204 0.000 0.981 332 T CA -0.378 61.809 62.100 0.146 0.000 0.965 332 T CB 1.570 70.507 68.868 0.115 0.000 0.927 332 T HN 0.350 nan 8.240 nan 0.000 0.448 333 V N 3.411 123.431 119.914 0.177 0.000 2.876 333 V HA 0.716 4.816 4.120 -0.032 0.000 0.312 333 V C -0.756 175.445 176.094 0.178 0.000 1.085 333 V CA -0.783 61.646 62.300 0.214 0.000 0.945 333 V CB 2.462 34.397 31.823 0.185 0.000 1.017 333 V HN 0.696 nan 8.190 nan 0.000 0.428 334 V N 2.480 122.526 119.914 0.220 0.000 2.668 334 V HA 0.584 4.685 4.120 -0.032 0.000 0.304 334 V C -1.495 174.746 176.094 0.245 0.000 1.071 334 V CA -0.417 61.954 62.300 0.118 0.000 0.894 334 V CB 1.991 33.786 31.823 -0.046 0.000 1.008 334 V HN 1.024 nan 8.190 nan 0.000 0.425 335 D N 2.333 122.852 120.400 0.199 0.000 2.616 335 D HA 0.410 5.031 4.640 -0.032 0.000 0.238 335 D C 0.559 176.903 176.300 0.074 0.000 1.354 335 D CA 0.165 54.310 54.000 0.242 0.000 0.970 335 D CB 2.115 43.113 40.800 0.330 0.000 1.369 335 D HN 0.610 nan 8.370 nan 0.000 0.585 336 T N -0.539 114.029 114.554 0.022 0.000 3.105 336 T HA 0.045 4.376 4.350 -0.032 0.000 0.253 336 T C 1.438 176.118 174.700 -0.033 0.000 1.047 336 T CA 0.541 62.560 62.100 -0.135 0.000 0.944 336 T CB -0.120 68.643 68.868 -0.175 0.000 1.016 336 T HN 0.334 nan 8.240 nan 0.000 0.544 337 T N -0.063 114.517 114.554 0.043 0.000 3.160 337 T HA 0.197 4.528 4.350 -0.032 0.000 0.257 337 T C 0.930 175.655 174.700 0.042 0.000 1.147 337 T CA -0.185 61.948 62.100 0.055 0.000 1.064 337 T CB -0.341 68.571 68.868 0.073 0.000 0.949 337 T HN 0.384 nan 8.240 nan 0.000 0.526 338 R N 1.409 121.926 120.500 0.029 0.000 2.629 338 R HA 0.306 4.626 4.340 -0.032 0.000 0.277 338 R C 0.231 176.571 176.300 0.066 0.000 1.637 338 R CA -0.049 56.076 56.100 0.042 0.000 1.663 338 R CB 0.867 31.185 30.300 0.029 0.000 1.228 338 R HN 0.416 nan 8.270 nan 0.000 0.632 339 S N -1.622 114.075 115.700 -0.004 0.000 2.602 339 S HA 0.004 4.455 4.470 -0.032 0.000 0.240 339 S C 0.664 175.171 174.600 -0.154 0.000 0.992 339 S CA -0.591 57.528 58.200 -0.135 0.000 0.971 339 S CB 0.260 63.362 63.200 -0.163 0.000 0.855 339 S HN 0.313 nan 8.310 nan 0.000 0.481 340 T N 2.024 116.564 114.554 -0.023 0.000 2.867 340 T HA 0.215 4.546 4.350 -0.032 0.000 0.297 340 T C -0.299 174.396 174.700 -0.008 0.000 0.989 340 T CA -0.330 61.766 62.100 -0.007 0.000 1.159 340 T CB -0.211 68.676 68.868 0.031 0.000 0.928 340 T HN 0.437 nan 8.240 nan 0.000 0.538 341 N N 2.889 121.565 118.700 -0.040 0.000 2.469 341 N HA 0.354 5.075 4.740 -0.032 0.000 0.253 341 N C -0.123 175.393 175.510 0.011 0.000 0.970 341 N CA -0.741 52.291 53.050 -0.031 0.000 0.940 341 N CB 0.954 39.379 38.487 -0.103 0.000 1.128 341 N HN 0.517 nan 8.380 nan 0.000 0.503 342 L N 1.451 122.698 121.223 0.040 0.000 2.516 342 L HA 0.059 4.379 4.340 -0.032 0.000 0.288 342 L C 0.540 177.429 176.870 0.031 0.000 1.246 342 L CA 0.361 55.222 54.840 0.035 0.000 0.844 342 L CB -0.023 42.059 42.059 0.038 0.000 1.106 342 L HN 0.441 nan 8.230 nan 0.000 0.509 343 T N 3.563 118.141 114.554 0.040 0.000 2.786 343 T HA 0.592 4.922 4.350 -0.032 0.000 0.283 343 T C -0.336 174.409 174.700 0.075 0.000 0.992 343 T CA -0.400 61.734 62.100 0.056 0.000 0.954 343 T CB 1.078 69.975 68.868 0.047 0.000 0.934 343 T HN 0.173 nan 8.240 nan 0.000 0.440 344 I N 3.028 123.666 120.570 0.113 0.000 2.603 344 I HA 0.673 4.823 4.170 -0.032 0.000 0.300 344 I C 0.185 176.430 176.117 0.213 0.000 1.017 344 I CA -1.491 59.884 61.300 0.124 0.000 1.098 344 I CB 1.270 39.317 38.000 0.079 0.000 1.279 344 I HN 0.858 nan 8.210 nan 0.000 0.437 345 C N 2.612 122.032 119.300 0.200 0.000 2.811 345 C HA 0.953 5.394 4.460 -0.032 0.000 0.352 345 C C -0.316 174.823 174.990 0.248 0.000 1.098 345 C CA -0.685 58.502 59.018 0.281 0.000 1.295 345 C CB 0.644 28.547 27.740 0.271 0.000 1.758 345 C HN 1.060 nan 8.230 nan 0.000 0.488 346 A N 2.608 125.571 122.820 0.239 0.000 2.380 346 A HA 0.982 5.283 4.320 -0.032 0.000 0.315 346 A C 0.072 177.666 177.584 0.016 0.000 1.101 346 A CA 0.026 52.131 52.037 0.114 0.000 0.771 346 A CB 1.357 20.389 19.000 0.054 0.000 1.287 346 A HN 2.084 nan 8.150 nan 0.000 0.436 347 S N 0.070 115.658 115.700 -0.188 0.000 2.646 347 S HA 0.436 4.886 4.470 -0.032 0.000 0.276 347 S C 0.698 175.147 174.600 -0.252 0.000 1.222 347 S CA 0.255 58.158 58.200 -0.495 0.000 1.014 347 S CB 1.129 63.879 63.200 -0.752 0.000 0.991 347 S HN 0.609 nan 8.310 nan 0.000 0.533 348 T N 1.153 115.554 114.554 -0.255 0.000 2.896 348 T HA 0.019 4.350 4.350 -0.032 0.000 0.263 348 T C 0.540 175.169 174.700 -0.119 0.000 1.050 348 T CA 0.970 62.991 62.100 -0.132 0.000 1.140 348 T CB -0.196 68.610 68.868 -0.103 0.000 0.877 348 T HN 0.579 nan 8.240 nan 0.000 0.457 349 Q N 1.082 120.787 119.800 -0.158 0.000 2.340 349 Q HA 0.332 4.653 4.340 -0.032 0.000 0.249 349 Q C 1.257 177.199 176.000 -0.097 0.000 0.957 349 Q CA -0.055 55.682 55.803 -0.110 0.000 0.882 349 Q CB 1.329 30.003 28.738 -0.107 0.000 1.235 349 Q HN 0.121 nan 8.270 nan 0.000 0.439 350 S N 1.948 117.611 115.700 -0.061 0.000 2.362 350 S HA -0.021 4.430 4.470 -0.032 0.000 0.221 350 S C -0.813 173.765 174.600 -0.037 0.000 1.032 350 S CA 0.541 58.714 58.200 -0.045 0.000 0.973 350 S CB -0.635 62.547 63.200 -0.030 0.000 0.849 350 S HN 0.483 nan 8.310 nan 0.000 0.465 351 P HA 0.154 nan 4.420 nan 0.000 0.225 351 P C -0.402 176.891 177.300 -0.011 0.000 1.148 351 P CA 0.461 63.552 63.100 -0.015 0.000 0.779 351 P CB -0.013 31.681 31.700 -0.010 0.000 0.780 352 V N -0.749 119.146 119.914 -0.032 0.000 4.959 352 V HA -0.110 3.991 4.120 -0.032 0.000 0.370 352 V C -1.989 174.116 176.094 0.020 0.000 0.656 352 V CA -0.979 61.308 62.300 -0.022 0.000 1.480 352 V CB -2.135 29.698 31.823 0.016 0.000 1.789 352 V HN 0.290 nan 8.190 nan 0.000 0.474 353 P HA 0.117 nan 4.420 nan 0.000 0.264 353 P C 1.097 178.453 177.300 0.094 0.000 1.179 353 P CA 0.914 64.040 63.100 0.044 0.000 0.763 353 P CB 0.834 32.551 31.700 0.028 0.000 0.806 354 G N 1.160 110.006 108.800 0.077 0.000 3.181 354 G HA2 0.016 3.956 3.960 -0.032 0.000 0.219 354 G HA3 0.016 3.956 3.960 -0.032 0.000 0.219 354 G C 0.450 175.412 174.900 0.102 0.000 1.182 354 G CA 0.150 45.303 45.100 0.089 0.000 0.791 354 G HN 0.537 nan 8.290 nan 0.000 0.537 355 Q N 0.116 119.982 119.800 0.111 0.000 2.333 355 Q HA 0.455 4.776 4.340 -0.032 0.000 0.268 355 Q C -1.383 174.718 176.000 0.169 0.000 1.007 355 Q CA -1.130 54.744 55.803 0.119 0.000 0.810 355 Q CB 1.168 29.950 28.738 0.074 0.000 1.264 355 Q HN 0.234 nan 8.270 nan 0.000 0.452 356 Y N 2.990 123.335 120.300 0.075 0.000 2.425 356 Y HA 0.421 4.952 4.550 -0.032 0.000 0.331 356 Y C -0.840 175.111 175.900 0.086 0.000 1.157 356 Y CA 0.397 58.545 58.100 0.080 0.000 1.372 356 Y CB 0.896 39.357 38.460 0.001 0.000 1.253 356 Y HN 0.675 nan 8.280 nan 0.000 0.536 357 D N 4.440 124.417 120.400 -0.706 0.000 2.452 357 D HA 0.305 4.926 4.640 -0.032 0.000 0.226 357 D C 0.280 176.260 176.300 -0.532 0.000 1.366 357 D CA 0.183 53.883 54.000 -0.501 0.000 0.986 357 D CB 1.217 41.931 40.800 -0.143 0.000 1.420 357 D HN 0.721 nan 8.370 nan 0.000 0.583 358 A N 2.538 124.995 122.820 -0.606 0.000 1.927 358 A HA -0.243 4.058 4.320 -0.032 0.000 0.220 358 A C 2.028 179.594 177.584 -0.030 0.000 1.185 358 A CA 2.842 54.718 52.037 -0.267 0.000 0.639 358 A CB -1.101 17.850 19.000 -0.082 0.000 0.820 358 A HN 0.714 nan 8.150 nan 0.000 0.451 359 T N -2.027 112.508 114.554 -0.032 0.000 2.929 359 T HA -0.100 4.231 4.350 -0.032 0.000 0.271 359 T C 1.297 176.019 174.700 0.037 0.000 1.085 359 T CA 1.621 63.726 62.100 0.008 0.000 1.125 359 T CB -0.404 68.457 68.868 -0.012 0.000 0.874 359 T HN 0.590 nan 8.240 nan 0.000 0.494 360 K N 0.379 120.822 120.400 0.072 0.000 2.469 360 K HA 0.299 4.600 4.320 -0.032 0.000 0.201 360 K C -0.900 175.624 176.600 -0.126 0.000 1.028 360 K CA -0.161 56.117 56.287 -0.016 0.000 1.170 360 K CB 0.052 32.507 32.500 -0.076 0.000 0.874 360 K HN 0.361 nan 8.250 nan 0.000 0.507 361 F N 0.764 120.692 119.950 -0.037 0.000 2.556 361 F HA 0.356 4.864 4.527 -0.032 0.000 0.314 361 F C -0.109 175.701 175.800 0.016 0.000 1.106 361 F CA -1.066 56.941 58.000 0.011 0.000 0.911 361 F CB 1.690 40.708 39.000 0.029 0.000 1.190 361 F HN -0.365 nan 8.300 nan 0.000 0.448 362 K N 2.010 122.533 120.400 0.205 0.000 2.235 362 K HA 0.450 4.750 4.320 -0.032 0.000 0.266 362 K C -0.871 175.803 176.600 0.123 0.000 0.980 362 K CA -0.969 55.378 56.287 0.100 0.000 0.849 362 K CB 1.654 34.230 32.500 0.125 0.000 1.098 362 K HN 0.485 nan 8.250 nan 0.000 0.445 363 Q N 2.207 121.977 119.800 -0.050 0.000 2.290 363 Q HA 0.327 4.647 4.340 -0.032 0.000 0.259 363 Q C -1.566 174.327 176.000 -0.178 0.000 0.941 363 Q CA -0.130 55.675 55.803 0.003 0.000 0.912 363 Q CB 0.772 29.516 28.738 0.010 0.000 1.244 363 Q HN 0.365 nan 8.270 nan 0.000 0.441 364 Y N -0.151 120.177 120.300 0.046 0.000 2.598 364 Y HA 0.692 5.222 4.550 -0.033 0.000 0.340 364 Y C -0.159 175.739 175.900 -0.004 0.000 1.038 364 Y CA -0.933 57.179 58.100 0.021 0.000 1.100 364 Y CB 2.488 40.957 38.460 0.015 0.000 1.281 364 Y HN 0.456 nan 8.280 nan 0.000 0.488 365 S N 1.910 117.677 115.700 0.111 0.000 2.594 365 S HA 0.728 5.179 4.470 -0.032 0.000 0.296 365 S C -1.334 173.233 174.600 -0.055 0.000 1.124 365 S CA -0.741 57.454 58.200 -0.009 0.000 1.011 365 S CB 0.423 63.560 63.200 -0.106 0.000 1.016 365 S HN 0.540 nan 8.310 nan 0.000 0.485 366 R N 2.603 123.086 120.500 -0.029 0.000 2.744 366 R HA 0.447 4.767 4.340 -0.032 0.000 0.279 366 R C -1.143 175.185 176.300 0.046 0.000 0.977 366 R CA -0.668 55.421 56.100 -0.017 0.000 0.906 366 R CB 1.459 31.759 30.300 0.000 0.000 1.197 366 R HN 0.877 nan 8.270 nan 0.000 0.463 367 H N 0.634 119.658 119.070 -0.077 0.000 2.637 367 H HA 0.579 5.115 4.556 -0.032 0.000 0.363 367 H C -1.059 174.264 175.328 -0.009 0.000 1.131 367 H CA -0.833 55.188 56.048 -0.045 0.000 1.183 367 H CB 2.023 31.753 29.762 -0.053 0.000 1.637 367 H HN 0.180 nan 8.280 nan 0.000 0.531 368 V N 3.195 122.932 119.914 -0.295 0.000 2.769 368 V HA 0.266 4.367 4.120 -0.032 0.000 0.312 368 V C -0.497 175.335 176.094 -0.437 0.000 1.058 368 V CA -0.675 61.460 62.300 -0.276 0.000 0.952 368 V CB 1.786 33.557 31.823 -0.087 0.000 1.019 368 V HN 0.738 nan 8.190 nan 0.000 0.445 369 E N 1.793 121.893 120.200 -0.167 0.000 2.302 369 E HA 0.384 4.715 4.350 -0.032 0.000 0.263 369 E C -1.118 175.546 176.600 0.107 0.000 0.897 369 E CA -0.285 56.096 56.400 -0.032 0.000 0.809 369 E CB 1.565 31.346 29.700 0.135 0.000 1.270 369 E HN 0.743 nan 8.360 nan 0.000 0.410 370 E N 3.906 124.087 120.200 -0.032 0.000 2.165 370 E HA 0.373 4.704 4.350 -0.032 0.000 0.266 370 E C -1.184 175.303 176.600 -0.188 0.000 0.889 370 E CA -0.523 55.865 56.400 -0.019 0.000 0.756 370 E CB 0.726 30.392 29.700 -0.057 0.000 1.131 370 E HN 0.416 nan 8.360 nan 0.000 0.411 371 Y N 1.601 121.837 120.300 -0.106 0.000 2.686 371 Y HA 0.469 5.000 4.550 -0.032 0.000 0.330 371 Y C -0.281 175.471 175.900 -0.247 0.000 1.082 371 Y CA -0.794 57.176 58.100 -0.217 0.000 1.158 371 Y CB 1.879 40.142 38.460 -0.328 0.000 1.333 371 Y HN 0.434 nan 8.280 nan 0.000 0.519 372 D N 1.094 121.418 120.400 -0.126 0.000 2.614 372 D HA 0.221 4.841 4.640 -0.032 0.000 0.203 372 D C -2.092 174.045 176.300 -0.273 0.000 1.312 372 D CA -0.173 53.717 54.000 -0.183 0.000 0.889 372 D CB 0.889 41.612 40.800 -0.128 0.000 1.615 372 D HN 0.528 nan 8.370 nan 0.000 0.567 373 L N 2.447 123.464 121.223 -0.343 0.000 2.309 373 L HA 0.529 4.850 4.340 -0.032 0.000 0.282 373 L C 0.099 176.681 176.870 -0.480 0.000 1.036 373 L CA -0.629 53.931 54.840 -0.467 0.000 0.806 373 L CB 1.855 43.680 42.059 -0.389 0.000 1.220 373 L HN 0.284 nan 8.230 nan 0.000 0.429 374 Q N 2.840 122.163 119.800 -0.794 0.000 2.305 374 Q HA 0.645 4.966 4.340 -0.032 0.000 0.271 374 Q C -1.662 173.683 176.000 -1.091 0.000 1.046 374 Q CA -0.525 54.870 55.803 -0.681 0.000 0.798 374 Q CB 2.886 31.398 28.738 -0.378 0.000 1.286 374 Q HN 0.358 nan 8.270 nan 0.000 0.435 375 F N 1.101 120.641 119.950 -0.683 0.000 2.629 375 F HA 0.593 5.102 4.527 -0.031 0.000 0.316 375 F C -0.478 174.759 175.800 -0.939 0.000 1.081 375 F CA -1.085 56.420 58.000 -0.826 0.000 0.954 375 F CB 1.460 39.785 39.000 -1.125 0.000 1.337 375 F HN 0.279 nan 8.300 nan 0.000 0.474 376 I N 2.516 122.687 120.570 -0.666 0.000 2.439 376 I HA 0.326 4.477 4.170 -0.032 0.000 0.283 376 I C -1.070 174.701 176.117 -0.576 0.000 1.023 376 I CA -0.737 60.221 61.300 -0.570 0.000 1.100 376 I CB 0.964 38.624 38.000 -0.566 0.000 1.238 376 I HN 0.417 nan 8.210 nan 0.000 0.445 377 F N 4.024 123.836 119.950 -0.231 0.000 2.470 377 F HA 0.504 5.013 4.527 -0.031 0.000 0.329 377 F C 0.605 176.460 175.800 0.091 0.000 1.072 377 F CA -0.592 57.322 58.000 -0.144 0.000 0.989 377 F CB 1.646 40.387 39.000 -0.433 0.000 1.193 377 F HN 0.385 nan 8.300 nan 0.000 0.481 378 Q N 2.608 122.630 119.800 0.371 0.000 2.337 378 Q HA 0.478 4.799 4.340 -0.032 0.000 0.266 378 Q C -1.617 174.554 176.000 0.285 0.000 1.023 378 Q CA -1.168 54.743 55.803 0.179 0.000 0.829 378 Q CB 2.091 30.855 28.738 0.044 0.000 1.306 378 Q HN 0.703 nan 8.270 nan 0.000 0.449 379 L N 3.798 125.142 121.223 0.200 0.000 2.367 379 L HA 0.353 4.674 4.340 -0.032 0.000 0.275 379 L C -1.350 175.443 176.870 -0.129 0.000 1.129 379 L CA 0.324 55.176 54.840 0.019 0.000 0.839 379 L CB 0.609 42.648 42.059 -0.034 0.000 1.133 379 L HN 0.807 nan 8.230 nan 0.000 0.453 380 C N 2.233 121.408 119.300 -0.209 0.000 2.707 380 C HA 0.833 5.273 4.460 -0.032 0.000 0.313 380 C C 0.087 174.939 174.990 -0.229 0.000 1.209 380 C CA -0.615 58.295 59.018 -0.180 0.000 1.635 380 C CB 1.850 29.508 27.740 -0.136 0.000 2.206 380 C HN 0.882 nan 8.230 nan 0.000 0.485 381 T N -0.699 113.764 114.554 -0.152 0.000 2.856 381 T HA 0.802 5.132 4.350 -0.032 0.000 0.283 381 T C -1.027 173.650 174.700 -0.037 0.000 1.008 381 T CA -0.430 61.591 62.100 -0.130 0.000 0.997 381 T CB 0.972 69.797 68.868 -0.072 0.000 0.992 381 T HN 0.334 nan 8.240 nan 0.000 0.454 382 I N 2.502 123.057 120.570 -0.025 0.000 2.437 382 I HA 0.258 4.409 4.170 -0.032 0.000 0.279 382 I C 0.389 176.539 176.117 0.055 0.000 1.028 382 I CA -0.291 61.063 61.300 0.090 0.000 1.142 382 I CB 1.708 39.836 38.000 0.215 0.000 1.266 382 I HN 0.739 nan 8.210 nan 0.000 0.461 383 T N 7.222 121.819 114.554 0.073 0.000 2.750 383 T HA 0.261 4.592 4.350 -0.032 0.000 0.286 383 T C 0.504 175.243 174.700 0.064 0.000 0.911 383 T CA -0.165 61.965 62.100 0.050 0.000 1.130 383 T CB -0.234 68.661 68.868 0.045 0.000 0.873 383 T HN 0.260 nan 8.240 nan 0.000 0.536 384 L N 5.299 126.551 121.223 0.048 0.000 2.515 384 L HA 0.217 4.538 4.340 -0.032 0.000 0.281 384 L C 1.413 178.311 176.870 0.047 0.000 1.131 384 L CA -0.364 54.518 54.840 0.069 0.000 0.905 384 L CB -0.399 41.703 42.059 0.073 0.000 1.246 384 L HN 0.727 nan 8.230 nan 0.000 0.463 385 T N -0.437 114.145 114.554 0.046 0.000 2.919 385 T HA 0.636 4.967 4.350 -0.032 0.000 0.282 385 T C 1.122 175.839 174.700 0.028 0.000 1.020 385 T CA -0.099 62.018 62.100 0.029 0.000 0.994 385 T CB 1.752 70.635 68.868 0.024 0.000 1.180 385 T HN 0.395 nan 8.240 nan 0.000 0.566 386 A N 1.604 124.436 122.820 0.019 0.000 1.849 386 A HA -0.178 4.123 4.320 -0.032 0.000 0.216 386 A C 1.907 179.502 177.584 0.018 0.000 1.225 386 A CA 2.632 54.679 52.037 0.017 0.000 0.653 386 A CB -1.823 17.185 19.000 0.012 0.000 0.844 386 A HN 1.038 nan 8.150 nan 0.000 0.453 387 D N -0.180 120.229 120.400 0.015 0.000 2.133 387 D HA -0.155 4.466 4.640 -0.032 0.000 0.195 387 D C 1.567 177.880 176.300 0.021 0.000 0.997 387 D CA 1.583 55.594 54.000 0.019 0.000 0.840 387 D CB -1.111 39.696 40.800 0.012 0.000 0.947 387 D HN 0.199 nan 8.370 nan 0.000 0.452 388 V N 0.280 120.193 119.914 -0.001 0.000 2.282 388 V HA -0.330 3.771 4.120 -0.032 0.000 0.249 388 V C 2.656 178.762 176.094 0.020 0.000 1.057 388 V CA 2.187 64.471 62.300 -0.028 0.000 1.032 388 V CB -0.570 31.257 31.823 0.007 0.000 0.645 388 V HN 0.233 nan 8.190 nan 0.000 0.447 389 M N 0.449 120.071 119.600 0.037 0.000 2.099 389 M HA -0.151 4.309 4.480 -0.032 0.000 0.262 389 M C 2.461 178.760 176.300 -0.002 0.000 1.067 389 M CA 2.151 57.471 55.300 0.033 0.000 1.124 389 M CB -0.405 32.220 32.600 0.042 0.000 1.353 389 M HN 0.590 nan 8.290 nan 0.000 0.410 390 S N -0.498 115.207 115.700 0.008 0.000 2.400 390 S HA -0.220 4.231 4.470 -0.032 0.000 0.232 390 S C 1.754 176.341 174.600 -0.022 0.000 1.025 390 S CA 1.186 59.380 58.200 -0.010 0.000 0.993 390 S CB -1.003 62.200 63.200 0.006 0.000 0.808 390 S HN 0.569 nan 8.310 nan 0.000 0.478 391 Y N 2.865 123.094 120.300 -0.118 0.000 2.109 391 Y HA -0.016 4.515 4.550 -0.032 0.000 0.285 391 Y C 2.184 177.966 175.900 -0.197 0.000 1.131 391 Y CA 1.516 59.527 58.100 -0.148 0.000 1.121 391 Y CB -0.401 37.924 38.460 -0.226 0.000 0.987 391 Y HN 0.134 nan 8.280 nan 0.000 0.495 392 I N 0.594 121.100 120.570 -0.106 0.000 2.423 392 I HA -0.304 3.846 4.170 -0.032 0.000 0.254 392 I C 2.229 178.149 176.117 -0.329 0.000 1.151 392 I CA 1.726 62.856 61.300 -0.284 0.000 1.421 392 I CB -1.006 36.868 38.000 -0.211 0.000 1.079 392 I HN 0.390 nan 8.210 nan 0.000 0.431 393 Q N 1.389 121.057 119.800 -0.219 0.000 2.084 393 Q HA -0.145 4.176 4.340 -0.032 0.000 0.202 393 Q C 2.351 178.221 176.000 -0.216 0.000 0.978 393 Q CA 2.296 57.986 55.803 -0.188 0.000 0.844 393 Q CB -0.086 28.583 28.738 -0.114 0.000 0.898 393 Q HN 0.390 nan 8.270 nan 0.000 0.426 394 S N -0.193 115.362 115.700 -0.241 0.000 2.371 394 S HA -0.113 4.338 4.470 -0.032 0.000 0.224 394 S C 1.774 176.212 174.600 -0.270 0.000 1.029 394 S CA 1.223 59.295 58.200 -0.213 0.000 0.978 394 S CB -0.355 62.728 63.200 -0.195 0.000 0.833 394 S HN 0.528 nan 8.310 nan 0.000 0.466 395 M N 1.252 120.556 119.600 -0.493 0.000 2.065 395 M HA -0.083 4.378 4.480 -0.032 0.000 0.259 395 M C 0.413 176.331 176.300 -0.637 0.000 1.071 395 M CA 1.605 56.401 55.300 -0.838 0.000 1.109 395 M CB 0.044 32.010 32.600 -1.056 0.000 1.313 395 M HN 0.259 nan 8.290 nan 0.000 0.408 396 N N -0.317 118.079 118.700 -0.507 0.000 2.969 396 N HA 0.055 4.776 4.740 -0.032 0.000 0.230 396 N C 0.445 175.771 175.510 -0.306 0.000 1.397 396 N CA 0.336 53.170 53.050 -0.361 0.000 0.762 396 N CB 0.790 39.066 38.487 -0.353 0.000 1.495 396 N HN 0.352 nan 8.380 nan 0.000 0.583 397 S N 0.971 116.531 115.700 -0.234 0.000 2.393 397 S HA -0.309 4.141 4.470 -0.032 0.000 0.234 397 S C 1.968 176.443 174.600 -0.209 0.000 1.064 397 S CA 2.113 60.193 58.200 -0.201 0.000 1.088 397 S CB -0.738 62.377 63.200 -0.141 0.000 0.939 397 S HN 0.650 nan 8.310 nan 0.000 0.448 398 S N 2.340 117.946 115.700 -0.157 0.000 2.462 398 S HA -0.049 4.402 4.470 -0.032 0.000 0.243 398 S C 1.784 176.224 174.600 -0.266 0.000 1.003 398 S CA 1.281 59.416 58.200 -0.110 0.000 0.970 398 S CB -1.005 62.217 63.200 0.036 0.000 0.762 398 S HN 0.644 nan 8.310 nan 0.000 0.510 399 I N 1.165 121.471 120.570 -0.440 0.000 2.202 399 I HA -0.114 4.037 4.170 -0.032 0.000 0.242 399 I C 2.446 177.949 176.117 -1.024 0.000 1.091 399 I CA 1.213 62.002 61.300 -0.852 0.000 1.368 399 I CB -0.633 36.837 38.000 -0.883 0.000 1.058 399 I HN 0.325 nan 8.210 nan 0.000 0.410 400 L N 0.469 121.300 121.223 -0.654 0.000 2.141 400 L HA -0.185 4.136 4.340 -0.032 0.000 0.209 400 L C 2.528 179.277 176.870 -0.201 0.000 1.094 400 L CA 1.214 55.827 54.840 -0.378 0.000 0.763 400 L CB -0.468 41.487 42.059 -0.174 0.000 0.908 400 L HN 0.272 nan 8.230 nan 0.000 0.437 401 E N 0.176 120.251 120.200 -0.208 0.000 2.038 401 E HA -0.251 4.079 4.350 -0.032 0.000 0.195 401 E C 1.739 178.295 176.600 -0.073 0.000 1.000 401 E CA 1.637 57.973 56.400 -0.107 0.000 0.803 401 E CB 0.001 29.643 29.700 -0.097 0.000 0.750 401 E HN 0.451 nan 8.360 nan 0.000 0.448 402 D N -0.294 120.016 120.400 -0.150 0.000 2.149 402 D HA -0.180 4.441 4.640 -0.032 0.000 0.198 402 D C 1.397 177.764 176.300 0.112 0.000 0.990 402 D CA 0.774 54.736 54.000 -0.062 0.000 0.839 402 D CB -0.283 40.423 40.800 -0.156 0.000 0.948 402 D HN 0.369 nan 8.370 nan 0.000 0.460 403 W N 1.347 122.618 121.300 -0.048 0.000 2.825 403 W HA 0.089 4.730 4.660 -0.032 0.000 0.243 403 W C 0.617 177.125 176.519 -0.018 0.000 1.293 403 W CA -0.213 57.115 57.345 -0.029 0.000 1.403 403 W CB -1.144 28.303 29.460 -0.021 0.000 1.134 403 W HN -0.073 nan 8.180 nan 0.000 0.666 439 K N 0.588 120.982 120.400 -0.009 0.000 2.164 439 K HA 0.424 4.725 4.320 -0.032 0.000 0.258 439 K C -1.156 175.420 176.600 -0.040 0.000 0.951 439 K CA -0.520 55.755 56.287 -0.019 0.000 0.844 439 K CB 1.082 33.565 32.500 -0.029 0.000 1.099 439 K HN 0.557 nan 8.250 nan 0.000 0.435 440 D N 2.887 123.264 120.400 -0.039 0.000 2.256 440 D HA 0.272 4.892 4.640 -0.032 0.000 0.240 440 D C -1.579 174.628 176.300 -0.156 0.000 1.062 440 D CA -2.123 51.826 54.000 -0.085 0.000 0.832 440 D CB 1.227 42.034 40.800 0.012 0.000 1.135 440 D HN 0.226 nan 8.370 nan 0.000 0.484 441 P HA -0.133 nan 4.420 nan 0.000 0.231 441 P C 0.063 177.182 177.300 -0.301 0.000 1.158 441 P CA 1.053 63.905 63.100 -0.413 0.000 0.763 441 P CB -0.075 31.244 31.700 -0.635 0.000 0.805 442 Y N -1.109 119.237 120.300 0.078 0.000 2.500 442 Y HA 0.174 4.705 4.550 -0.031 0.000 0.246 442 Y C 1.588 177.554 175.900 0.109 0.000 1.146 442 Y CA -0.642 57.547 58.100 0.150 0.000 1.230 442 Y CB -0.096 38.582 38.460 0.363 0.000 1.214 442 Y HN -0.145 nan 8.280 nan 0.000 0.526 443 D N 0.814 121.316 120.400 0.169 0.000 2.403 443 D HA -0.107 4.514 4.640 -0.032 0.000 0.227 443 D C 1.582 177.907 176.300 0.042 0.000 0.995 443 D CA 0.905 54.967 54.000 0.105 0.000 0.928 443 D CB 0.141 40.978 40.800 0.061 0.000 0.887 443 D HN 0.259 nan 8.370 nan 0.000 0.529 444 K N -0.261 120.157 120.400 0.030 0.000 2.323 444 K HA 0.139 4.440 4.320 -0.032 0.000 0.197 444 K C 0.883 177.434 176.600 -0.081 0.000 1.043 444 K CA 0.088 56.365 56.287 -0.017 0.000 0.997 444 K CB 0.651 33.147 32.500 -0.008 0.000 0.807 444 K HN 0.202 nan 8.250 nan 0.000 0.497 445 L N 1.702 122.838 121.223 -0.144 0.000 2.379 445 L HA 0.248 4.569 4.340 -0.032 0.000 0.269 445 L C 0.358 176.878 176.870 -0.583 0.000 1.084 445 L CA -0.846 53.763 54.840 -0.385 0.000 0.802 445 L CB 0.632 42.368 42.059 -0.538 0.000 1.175 445 L HN -0.287 nan 8.230 nan 0.000 0.448 446 K N 2.541 122.603 120.400 -0.564 0.000 2.276 446 K HA 0.517 4.818 4.320 -0.032 0.000 0.285 446 K C -0.943 175.365 176.600 -0.486 0.000 1.062 446 K CA 0.238 56.285 56.287 -0.399 0.000 0.918 446 K CB 0.745 33.126 32.500 -0.199 0.000 1.055 446 K HN 0.353 nan 8.250 nan 0.000 0.477 447 F N 0.244 120.217 119.950 0.038 0.000 2.675 447 F HA 0.323 4.830 4.527 -0.033 0.000 0.324 447 F C -0.252 175.612 175.800 0.106 0.000 1.106 447 F CA -1.262 56.776 58.000 0.062 0.000 0.970 447 F CB 1.600 40.644 39.000 0.073 0.000 1.385 447 F HN 0.380 nan 8.300 nan 0.000 0.489 448 W N 3.646 125.031 121.300 0.143 0.000 2.295 448 W HA 0.355 4.996 4.660 -0.032 0.000 0.333 448 W C -1.004 175.594 176.519 0.132 0.000 0.990 448 W CA -1.344 56.054 57.345 0.088 0.000 1.453 448 W CB 0.142 29.595 29.460 -0.011 0.000 1.263 448 W HN 0.361 nan 8.180 nan 0.000 0.380 449 N N 3.440 122.400 118.700 0.434 0.000 2.468 449 N HA 0.132 4.853 4.740 -0.032 0.000 0.265 449 N C -0.729 174.960 175.510 0.299 0.000 1.199 449 N CA 0.113 53.331 53.050 0.280 0.000 0.928 449 N CB 1.326 39.922 38.487 0.181 0.000 1.059 449 N HN 0.060 nan 8.380 nan 0.000 0.467 450 V N 2.154 122.154 119.914 0.143 0.000 2.376 450 V HA 0.150 4.251 4.120 -0.032 0.000 0.287 450 V C -0.208 175.903 176.094 0.029 0.000 1.015 450 V CA -0.908 61.444 62.300 0.086 0.000 0.834 450 V CB 1.577 33.390 31.823 -0.018 0.000 1.001 450 V HN 0.578 nan 8.190 nan 0.000 0.428 451 D N 4.787 125.216 120.400 0.048 0.000 2.280 451 D HA 0.341 4.962 4.640 -0.032 0.000 0.243 451 D C 0.306 176.622 176.300 0.026 0.000 1.129 451 D CA -0.146 53.868 54.000 0.023 0.000 0.848 451 D CB 1.763 42.586 40.800 0.039 0.000 1.107 451 D HN 0.479 nan 8.370 nan 0.000 0.471 452 L N 3.679 124.909 121.223 0.012 0.000 2.959 452 L HA 0.166 4.487 4.340 -0.032 0.000 0.259 452 L C 1.988 178.911 176.870 0.089 0.000 1.185 452 L CA -0.266 54.615 54.840 0.069 0.000 0.998 452 L CB 0.310 42.421 42.059 0.087 0.000 1.337 452 L HN 0.200 nan 8.230 nan 0.000 0.555 453 K N 0.729 121.120 120.400 -0.015 0.000 2.218 453 K HA -0.137 4.163 4.320 -0.032 0.000 0.205 453 K C 0.847 177.450 176.600 0.005 0.000 1.046 453 K CA 1.060 57.291 56.287 -0.094 0.000 0.933 453 K CB 0.146 32.608 32.500 -0.063 0.000 0.728 453 K HN 0.232 nan 8.250 nan 0.000 0.454 454 E N 0.189 120.438 120.200 0.082 0.000 2.496 454 E HA 0.053 4.383 4.350 -0.032 0.000 0.200 454 E C 0.356 177.060 176.600 0.174 0.000 1.016 454 E CA 0.190 56.668 56.400 0.130 0.000 0.962 454 E CB 0.701 30.464 29.700 0.104 0.000 1.071 454 E HN 0.188 nan 8.360 nan 0.000 0.457 455 K N -0.006 120.528 120.400 0.224 0.000 2.438 455 K HA 0.194 4.495 4.320 -0.032 0.000 0.206 455 K C 0.196 176.934 176.600 0.231 0.000 1.081 455 K CA -0.307 56.102 56.287 0.203 0.000 1.053 455 K CB 0.636 33.209 32.500 0.121 0.000 0.908 455 K HN -0.047 nan 8.250 nan 0.000 0.556 456 F N 1.809 121.785 119.950 0.044 0.000 2.459 456 F HA 0.181 4.689 4.527 -0.032 0.000 0.346 456 F C 0.964 176.921 175.800 0.261 0.000 1.128 456 F CA 0.014 58.084 58.000 0.117 0.000 1.268 456 F CB 1.031 40.043 39.000 0.020 0.000 1.161 456 F HN -0.234 nan 8.300 nan 0.000 0.583 457 S N 2.693 118.607 115.700 0.356 0.000 2.541 457 S HA 0.479 4.929 4.470 -0.032 0.000 0.271 457 S C 0.207 174.828 174.600 0.035 0.000 1.133 457 S CA -0.705 57.629 58.200 0.223 0.000 0.876 457 S CB 1.008 64.290 63.200 0.136 0.000 1.105 457 S HN 0.642 nan 8.310 nan 0.000 0.470 458 L N 1.587 122.753 121.223 -0.095 0.000 2.270 458 L HA 0.166 4.487 4.340 -0.032 0.000 0.210 458 L C -0.057 176.769 176.870 -0.074 0.000 1.104 458 L CA 0.567 55.229 54.840 -0.297 0.000 0.804 458 L CB -0.089 41.800 42.059 -0.283 0.000 0.937 458 L HN 0.685 nan 8.230 nan 0.000 0.450 459 D N 0.124 120.545 120.400 0.035 0.000 2.411 459 D HA 0.123 4.744 4.640 -0.032 0.000 0.225 459 D C 1.105 177.490 176.300 0.142 0.000 1.156 459 D CA -0.211 53.835 54.000 0.077 0.000 0.874 459 D CB 0.622 41.465 40.800 0.072 0.000 1.034 459 D HN 0.040 nan 8.370 nan 0.000 0.502 460 L N 0.727 122.024 121.223 0.122 0.000 2.046 460 L HA -0.136 4.185 4.340 -0.032 0.000 0.208 460 L C 1.920 178.877 176.870 0.145 0.000 1.077 460 L CA 1.049 55.979 54.840 0.151 0.000 0.747 460 L CB -0.443 41.715 42.059 0.165 0.000 0.896 460 L HN 0.347 nan 8.230 nan 0.000 0.432 461 D N 0.218 120.672 120.400 0.089 0.000 2.191 461 D HA -0.231 4.389 4.640 -0.032 0.000 0.195 461 D C 2.154 178.448 176.300 -0.010 0.000 1.003 461 D CA 1.291 55.314 54.000 0.038 0.000 0.867 461 D CB 0.038 40.848 40.800 0.016 0.000 0.926 461 D HN 0.271 nan 8.370 nan 0.000 0.450 462 Q N -1.080 118.701 119.800 -0.032 0.000 2.488 462 Q HA -0.060 4.261 4.340 -0.032 0.000 0.211 462 Q C -0.155 175.509 176.000 -0.559 0.000 0.967 462 Q CA 0.582 56.218 55.803 -0.278 0.000 0.926 462 Q CB 0.080 28.590 28.738 -0.379 0.000 0.992 462 Q HN 0.463 nan 8.270 nan 0.000 0.506 463 Y N -0.472 119.707 120.300 -0.202 0.000 2.536 463 Y HA 0.223 4.753 4.550 -0.033 0.000 0.347 463 Y C -1.513 174.311 175.900 -0.127 0.000 1.000 463 Y CA -2.639 55.298 58.100 -0.272 0.000 1.051 463 Y CB 1.139 39.139 38.460 -0.768 0.000 1.259 463 Y HN -0.189 nan 8.280 nan 0.000 0.468 464 P HA -0.257 nan 4.420 nan 0.000 0.211 464 P C 1.751 179.119 177.300 0.112 0.000 1.181 464 P CA 1.710 64.848 63.100 0.064 0.000 0.929 464 P CB 0.536 32.262 31.700 0.044 0.000 0.789 465 L N -0.614 120.699 121.223 0.150 0.000 2.079 465 L HA -0.135 4.186 4.340 -0.032 0.000 0.210 465 L C 2.679 179.714 176.870 0.274 0.000 1.081 465 L CA 2.065 57.011 54.840 0.177 0.000 0.752 465 L CB -1.305 40.816 42.059 0.104 0.000 0.896 465 L HN 0.065 nan 8.230 nan 0.000 0.433 466 G N -0.326 108.634 108.800 0.266 0.000 2.446 466 G HA2 -0.304 3.636 3.960 -0.032 0.000 0.217 466 G HA3 -0.304 3.636 3.960 -0.032 0.000 0.217 466 G C 1.575 176.603 174.900 0.213 0.000 1.168 466 G CA 0.892 46.136 45.100 0.239 0.000 0.771 466 G HN 0.357 nan 8.290 nan 0.000 0.551 467 R N 0.398 120.982 120.500 0.140 0.000 2.070 467 R HA 0.024 4.344 4.340 -0.032 0.000 0.233 467 R C 2.667 179.019 176.300 0.087 0.000 1.137 467 R CA 1.441 57.591 56.100 0.083 0.000 0.945 467 R CB -0.319 30.007 30.300 0.044 0.000 0.845 467 R HN 0.266 nan 8.270 nan 0.000 0.430 468 K N -0.096 120.393 120.400 0.148 0.000 2.113 468 K HA -0.211 4.089 4.320 -0.032 0.000 0.208 468 K C 1.892 178.590 176.600 0.163 0.000 1.047 468 K CA 1.597 58.003 56.287 0.198 0.000 0.928 468 K CB -0.281 32.406 32.500 0.312 0.000 0.716 468 K HN 0.098 nan 8.250 nan 0.000 0.446 469 F N 1.587 121.556 119.950 0.032 0.000 2.113 469 F HA -0.126 4.381 4.527 -0.033 0.000 0.297 469 F C 1.750 177.322 175.800 -0.379 0.000 1.103 469 F CA 1.234 59.032 58.000 -0.337 0.000 1.248 469 F CB -0.293 38.605 39.000 -0.170 0.000 0.999 469 F HN -0.128 nan 8.300 nan 0.000 0.475 470 L N -0.583 120.480 121.223 -0.267 0.000 2.042 470 L HA -0.245 4.076 4.340 -0.032 0.000 0.210 470 L C 2.357 179.016 176.870 -0.353 0.000 1.076 470 L CA 1.121 55.756 54.840 -0.341 0.000 0.749 470 L CB -0.922 41.075 42.059 -0.103 0.000 0.893 470 L HN 0.046 nan 8.230 nan 0.000 0.432 471 V N -0.396 119.371 119.914 -0.244 0.000 2.223 471 V HA -0.333 3.768 4.120 -0.032 0.000 0.244 471 V C 2.515 178.438 176.094 -0.285 0.000 1.045 471 V CA 2.119 64.301 62.300 -0.198 0.000 1.000 471 V CB -0.760 30.999 31.823 -0.107 0.000 0.635 471 V HN 0.570 nan 8.190 nan 0.000 0.445 472 Q N 0.477 120.051 119.800 -0.377 0.000 2.197 472 Q HA -0.258 4.063 4.340 -0.032 0.000 0.207 472 Q C 2.083 177.759 176.000 -0.539 0.000 0.984 472 Q CA 2.448 57.970 55.803 -0.468 0.000 0.869 472 Q CB -0.305 27.990 28.738 -0.738 0.000 0.906 472 Q HN 0.629 nan 8.270 nan 0.000 0.426 473 A N -0.063 122.339 122.820 -0.696 0.000 2.014 473 A HA 0.312 4.612 4.320 -0.032 0.000 0.218 473 A C 1.114 178.482 177.584 -0.361 0.000 1.163 473 A CA 1.454 53.124 52.037 -0.612 0.000 0.652 473 A CB -0.478 18.019 19.000 -0.838 0.000 0.808 473 A HN 0.688 nan 8.150 nan 0.000 0.449 474 G N 0.000 108.615 108.800 -0.309 0.000 5.446 474 G HA2 0.000 3.941 3.960 -0.032 0.000 0.244 474 G HA3 0.000 3.941 3.960 -0.032 0.000 0.244 474 G CA 0.000 44.983 45.100 -0.196 0.000 0.502 474 G HN 0.000 nan 8.290 nan 0.000 0.925