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 2r2d_1_F DATA FIRST_RESID 1 DATA SEQUENCE MGNKLFVLDL GEIRVDENFI IANSTFVTPQ KPTVSSRLID IPVSAYLIQC DATA SEQUENCE TDATVLYDTG CHPECMGTNG RWPAQSQLNA PYIGASECNL PERLRQLGLS DATA SEQUENCE PDDISTVVLS HLHNDHAGCV EYFGKSRLIA HEDEFATAVR YFATGDHSSP DATA SEQUENCE YIVKDIEAWL ATPRNWDLVG RDERERELAP GVNLLNFGTG HASGMLGLAV DATA SEQUENCE RLEKQPGFLL VSDACYTATN YGPPARRAGV LHDTIGYDRT VSHIRQYAES DATA SEQUENCE RSLTVLFGHD REQFASLIKS TDGFYE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 G N 1.696 110.521 108.800 0.042 0.000 2.616 2 G HA2 0.442 4.401 3.960 -0.000 0.000 0.268 2 G HA3 0.442 4.401 3.960 -0.000 0.000 0.268 2 G C -0.194 174.740 174.900 0.056 0.000 1.213 2 G CA -0.478 44.651 45.100 0.048 0.000 0.926 2 G HN 0.750 nan 8.290 nan 0.000 0.523 3 N N 0.114 118.853 118.700 0.064 0.000 2.525 3 N HA 0.211 4.950 4.740 -0.000 0.000 0.271 3 N C -0.295 175.273 175.510 0.097 0.000 1.194 3 N CA 0.257 53.353 53.050 0.076 0.000 0.964 3 N CB 1.241 39.775 38.487 0.078 0.000 1.126 3 N HN 0.363 nan 8.380 nan 0.000 0.452 4 K N 1.285 121.739 120.400 0.089 0.000 2.323 4 K HA 0.386 4.706 4.320 -0.000 0.000 0.259 4 K C -0.859 175.788 176.600 0.080 0.000 0.947 4 K CA -0.725 55.589 56.287 0.044 0.000 0.819 4 K CB 1.984 34.391 32.500 -0.154 0.000 1.109 4 K HN 0.245 nan 8.250 nan 0.000 0.429 5 L N 4.665 125.932 121.223 0.072 0.000 2.322 5 L HA 0.540 4.880 4.340 -0.000 0.000 0.281 5 L C -1.592 175.299 176.870 0.035 0.000 1.014 5 L CA -0.402 54.519 54.840 0.136 0.000 0.815 5 L CB 0.521 42.661 42.059 0.134 0.000 1.247 5 L HN 0.546 nan 8.230 nan 0.000 0.421 6 F N 3.938 124.025 119.950 0.228 0.000 2.482 6 F HA 0.447 4.973 4.527 -0.000 0.000 0.331 6 F C 0.231 176.141 175.800 0.184 0.000 1.115 6 F CA -0.735 57.395 58.000 0.215 0.000 0.955 6 F CB 2.098 41.175 39.000 0.129 0.000 1.136 6 F HN 0.079 nan 8.300 nan 0.000 0.452 7 V N 5.301 125.407 119.914 0.319 0.000 2.350 7 V HA 0.299 4.419 4.120 -0.000 0.000 0.276 7 V C -0.484 175.667 176.094 0.094 0.000 1.028 7 V CA -0.572 61.831 62.300 0.171 0.000 0.860 7 V CB 0.954 32.884 31.823 0.178 0.000 0.990 7 V HN 0.376 nan 8.190 nan 0.000 0.453 8 L N 4.571 125.773 121.223 -0.035 0.000 2.275 8 L HA 0.467 4.807 4.340 -0.000 0.000 0.288 8 L C 0.140 177.073 176.870 0.104 0.000 1.046 8 L CA -0.142 54.709 54.840 0.020 0.000 0.805 8 L CB 1.164 43.202 42.059 -0.036 0.000 1.193 8 L HN 0.570 nan 8.230 nan 0.000 0.426 9 D N 4.154 124.665 120.400 0.184 0.000 2.380 9 D HA 0.210 4.850 4.640 -0.000 0.000 0.230 9 D C 0.122 176.503 176.300 0.136 0.000 1.154 9 D CA -0.057 54.125 54.000 0.303 0.000 0.859 9 D CB 0.657 41.624 40.800 0.278 0.000 1.045 9 D HN 0.447 nan 8.370 nan 0.000 0.495 10 L N 3.557 124.824 121.223 0.073 0.000 3.017 10 L HA 0.424 4.764 4.340 -0.000 0.000 0.255 10 L C 1.293 178.264 176.870 0.167 0.000 1.247 10 L CA -0.322 54.561 54.840 0.072 0.000 1.038 10 L CB -0.259 41.807 42.059 0.010 0.000 1.380 10 L HN 0.643 nan 8.230 nan 0.000 0.548 11 G N 0.832 109.700 108.800 0.113 0.000 2.545 11 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 11 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 11 G C -0.629 174.242 174.900 -0.049 0.000 1.314 11 G CA -0.617 44.500 45.100 0.028 0.000 0.906 11 G HN 0.285 nan 8.290 nan 0.000 0.563 12 E N -1.180 118.888 120.200 -0.220 0.000 2.408 12 E HA 0.677 5.027 4.350 -0.000 0.000 0.275 12 E C -0.819 175.679 176.600 -0.170 0.000 0.935 12 E CA -0.829 55.482 56.400 -0.149 0.000 0.775 12 E CB 2.453 32.081 29.700 -0.120 0.000 1.277 12 E HN 0.521 nan 8.360 nan 0.000 0.455 13 I N 1.295 121.825 120.570 -0.068 0.000 2.509 13 I HA 0.398 4.568 4.170 -0.000 0.000 0.293 13 I C -0.423 175.667 176.117 -0.045 0.000 1.020 13 I CA -0.704 60.584 61.300 -0.020 0.000 1.088 13 I CB 1.937 39.944 38.000 0.011 0.000 1.267 13 I HN 0.202 nan 8.210 nan 0.000 0.430 14 R N 5.307 125.796 120.500 -0.019 0.000 2.255 14 R HA 0.749 5.089 4.340 -0.000 0.000 0.326 14 R C -1.599 174.707 176.300 0.009 0.000 0.986 14 R CA -0.342 55.752 56.100 -0.010 0.000 0.847 14 R CB 1.496 31.792 30.300 -0.006 0.000 1.111 14 R HN 0.500 nan 8.270 nan 0.000 0.452 15 V N 3.265 123.187 119.914 0.014 0.000 3.087 15 V HA 0.208 4.327 4.120 -0.000 0.000 0.306 15 V C -1.360 174.800 176.094 0.111 0.000 1.187 15 V CA -0.971 61.363 62.300 0.055 0.000 0.999 15 V CB 2.228 34.049 31.823 -0.004 0.000 1.049 15 V HN 0.871 nan 8.190 nan 0.000 0.431 16 D N 3.019 123.551 120.400 0.220 0.000 2.450 16 D HA 0.003 4.643 4.640 -0.000 0.000 0.247 16 D C 1.052 177.426 176.300 0.123 0.000 1.162 16 D CA 0.888 54.984 54.000 0.159 0.000 0.879 16 D CB 1.513 42.393 40.800 0.133 0.000 1.163 16 D HN 0.806 nan 8.370 nan 0.000 0.472 17 E N 3.294 123.521 120.200 0.044 0.000 2.209 17 E HA -0.241 4.108 4.350 -0.000 0.000 0.196 17 E C 1.099 177.709 176.600 0.018 0.000 0.993 17 E CA 0.947 57.367 56.400 0.034 0.000 0.819 17 E CB 0.058 29.769 29.700 0.018 0.000 0.745 17 E HN 0.576 nan 8.360 nan 0.000 0.477 18 N N -0.963 117.695 118.700 -0.069 0.000 2.443 18 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 18 N C 1.047 176.456 175.510 -0.168 0.000 1.037 18 N CA 0.535 53.500 53.050 -0.143 0.000 0.896 18 N CB -0.041 38.301 38.487 -0.242 0.000 0.959 18 N HN 0.148 nan 8.380 nan 0.000 0.442 19 F N 0.327 120.302 119.950 0.041 0.000 2.367 19 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 19 F C 1.841 177.721 175.800 0.133 0.000 1.094 19 F CA 0.409 58.448 58.000 0.064 0.000 1.409 19 F CB 0.067 39.082 39.000 0.024 0.000 1.064 19 F HN 0.046 nan 8.300 nan 0.000 0.528 20 I N -0.419 120.296 120.570 0.243 0.000 2.429 20 I HA 0.020 4.190 4.170 -0.000 0.000 0.247 20 I C 0.380 176.662 176.117 0.275 0.000 1.099 20 I CA 0.897 62.332 61.300 0.225 0.000 1.422 20 I CB -0.647 37.369 38.000 0.027 0.000 1.112 20 I HN -0.163 nan 8.210 nan 0.000 0.430 21 I N 0.930 121.594 120.570 0.156 0.000 2.448 21 I HA 0.398 4.568 4.170 -0.000 0.000 0.281 21 I C 0.253 176.419 176.117 0.082 0.000 1.027 21 I CA -0.395 60.978 61.300 0.121 0.000 1.111 21 I CB 1.432 39.487 38.000 0.093 0.000 1.236 21 I HN -0.056 nan 8.210 nan 0.000 0.452 22 A N 4.529 127.392 122.820 0.072 0.000 2.540 22 A HA 0.220 4.540 4.320 -0.000 0.000 0.239 22 A C 0.873 178.487 177.584 0.049 0.000 1.061 22 A CA 0.275 52.333 52.037 0.036 0.000 0.758 22 A CB -0.538 18.474 19.000 0.020 0.000 0.991 22 A HN 0.965 nan 8.150 nan 0.000 0.502 23 N N 0.557 119.284 118.700 0.045 0.000 2.725 23 N HA -0.244 4.496 4.740 -0.000 0.000 0.249 23 N C 0.947 176.581 175.510 0.206 0.000 1.103 23 N CA 0.795 53.930 53.050 0.141 0.000 0.707 23 N CB -1.331 37.214 38.487 0.098 0.000 1.043 23 N HN 0.838 nan 8.380 nan 0.000 0.553 24 S N -2.660 113.102 115.700 0.102 0.000 2.474 24 S HA -0.027 4.443 4.470 -0.000 0.000 0.235 24 S C 0.764 175.370 174.600 0.010 0.000 0.997 24 S CA 0.711 58.950 58.200 0.066 0.000 0.949 24 S CB 0.465 63.687 63.200 0.037 0.000 0.766 24 S HN 0.291 nan 8.310 nan 0.000 0.517 25 T N 2.544 117.113 114.554 0.025 0.000 2.881 25 T HA 0.670 5.019 4.350 -0.000 0.000 0.290 25 T C -0.993 173.746 174.700 0.065 0.000 1.000 25 T CA -0.734 61.328 62.100 -0.064 0.000 0.978 25 T CB 1.389 70.222 68.868 -0.059 0.000 0.997 25 T HN 0.381 nan 8.240 nan 0.000 0.443 26 F N 0.272 120.205 119.950 -0.029 0.000 2.662 26 F HA 0.873 5.399 4.527 -0.000 0.000 0.312 26 F C -1.349 174.439 175.800 -0.020 0.000 1.113 26 F CA -1.435 56.548 58.000 -0.029 0.000 0.951 26 F CB 0.604 39.587 39.000 -0.028 0.000 1.344 26 F HN 0.297 nan 8.300 nan 0.000 0.462 27 V N 1.276 121.325 119.914 0.226 0.000 2.617 27 V HA 0.765 4.885 4.120 -0.000 0.000 0.298 27 V C -0.167 176.037 176.094 0.183 0.000 1.048 27 V CA 0.392 62.759 62.300 0.111 0.000 0.964 27 V CB 1.960 33.828 31.823 0.076 0.000 1.004 27 V HN 1.156 nan 8.190 nan 0.000 0.466 28 T N 2.233 116.846 114.554 0.099 0.000 2.864 28 T HA 0.472 4.822 4.350 -0.000 0.000 0.299 28 T C -2.371 172.361 174.700 0.053 0.000 1.166 28 T CA -1.750 60.414 62.100 0.106 0.000 1.007 28 T CB 1.870 70.806 68.868 0.113 0.000 1.219 28 T HN 0.304 nan 8.240 nan 0.000 0.506 29 P HA -0.120 nan 4.420 nan 0.000 0.217 29 P C 1.198 178.508 177.300 0.018 0.000 1.148 29 P CA 1.258 64.375 63.100 0.027 0.000 0.834 29 P CB 0.017 31.733 31.700 0.026 0.000 0.783 30 Q N -1.551 118.258 119.800 0.016 0.000 2.378 30 Q HA -0.010 4.330 4.340 -0.000 0.000 0.205 30 Q C 0.794 176.791 176.000 -0.004 0.000 0.954 30 Q CA 1.034 56.840 55.803 0.004 0.000 0.901 30 Q CB -0.046 28.693 28.738 0.002 0.000 0.981 30 Q HN -0.005 nan 8.270 nan 0.000 0.483 31 K N 0.024 120.421 120.400 -0.005 0.000 3.098 31 K HA 0.197 4.517 4.320 -0.000 0.000 0.170 31 K C -2.414 174.184 176.600 -0.004 0.000 1.106 31 K CA -1.793 54.485 56.287 -0.015 0.000 0.864 31 K CB 0.823 33.298 32.500 -0.040 0.000 1.047 31 K HN -0.180 nan 8.250 nan 0.000 0.609 32 P HA -0.020 nan 4.420 nan 0.000 0.228 32 P C -0.512 176.794 177.300 0.009 0.000 1.151 32 P CA 0.572 63.679 63.100 0.012 0.000 0.770 32 P CB 0.400 32.107 31.700 0.011 0.000 0.786 33 T N 0.685 115.239 114.554 0.000 0.000 2.949 33 T HA 0.457 4.807 4.350 -0.000 0.000 0.300 33 T C -0.643 174.051 174.700 -0.010 0.000 0.988 33 T CA -0.462 61.637 62.100 -0.002 0.000 0.993 33 T CB 1.868 70.735 68.868 -0.001 0.000 0.984 33 T HN -0.141 nan 8.240 nan 0.000 0.442 34 V N 0.353 120.259 119.914 -0.012 0.000 3.087 34 V HA 0.883 5.003 4.120 -0.000 0.000 0.306 34 V C -0.567 175.517 176.094 -0.016 0.000 1.187 34 V CA -0.935 61.352 62.300 -0.022 0.000 0.999 34 V CB 2.299 34.097 31.823 -0.042 0.000 1.049 34 V HN 0.655 nan 8.190 nan 0.000 0.431 35 S N 1.773 117.463 115.700 -0.017 0.000 2.451 35 S HA 0.616 5.086 4.470 -0.000 0.000 0.301 35 S C 0.117 174.705 174.600 -0.020 0.000 1.116 35 S CA -0.213 57.979 58.200 -0.013 0.000 1.093 35 S CB 1.495 64.691 63.200 -0.006 0.000 1.017 35 S HN 1.169 nan 8.310 nan 0.000 0.482 36 S N 1.758 117.445 115.700 -0.021 0.000 2.587 36 S HA 0.199 4.669 4.470 -0.000 0.000 0.260 36 S C 0.293 174.885 174.600 -0.014 0.000 1.353 36 S CA -0.397 57.788 58.200 -0.026 0.000 0.995 36 S CB 0.235 63.412 63.200 -0.038 0.000 0.912 36 S HN 0.719 nan 8.310 nan 0.000 0.568 37 R N 1.717 122.211 120.500 -0.010 0.000 2.540 37 R HA 0.598 4.937 4.340 -0.000 0.000 0.287 37 R C -0.916 175.392 176.300 0.013 0.000 0.980 37 R CA -0.840 55.261 56.100 0.001 0.000 0.966 37 R CB 0.439 30.738 30.300 -0.001 0.000 1.106 37 R HN 0.487 nan 8.270 nan 0.000 0.480 38 L N 4.054 125.288 121.223 0.018 0.000 2.380 38 L HA 0.387 4.727 4.340 -0.000 0.000 0.273 38 L C 0.257 177.137 176.870 0.017 0.000 1.138 38 L CA -0.500 54.355 54.840 0.025 0.000 0.832 38 L CB 0.598 42.672 42.059 0.025 0.000 1.124 38 L HN 0.663 nan 8.230 nan 0.000 0.454 39 I N -1.684 118.896 120.570 0.017 0.000 2.785 39 I HA 0.541 4.711 4.170 -0.000 0.000 0.302 39 I C -1.308 174.808 176.117 -0.002 0.000 1.069 39 I CA -0.976 60.330 61.300 0.010 0.000 1.045 39 I CB 2.334 40.342 38.000 0.013 0.000 1.236 39 I HN 0.283 nan 8.210 nan 0.000 0.429 40 D N 5.808 126.208 120.400 -0.001 0.000 2.280 40 D HA 0.540 5.180 4.640 -0.000 0.000 0.236 40 D C -0.258 176.037 176.300 -0.008 0.000 1.082 40 D CA 0.022 54.014 54.000 -0.014 0.000 0.834 40 D CB 1.879 42.672 40.800 -0.012 0.000 1.100 40 D HN 0.630 nan 8.370 nan 0.000 0.486 41 I N -0.792 119.756 120.570 -0.036 0.000 2.493 41 I HA 0.623 4.793 4.170 -0.000 0.000 0.298 41 I C -2.678 173.431 176.117 -0.014 0.000 0.998 41 I CA -2.598 58.689 61.300 -0.022 0.000 1.137 41 I CB 2.428 40.371 38.000 -0.093 0.000 1.310 41 I HN -0.026 nan 8.210 nan 0.000 0.445 42 P HA 0.178 nan 4.420 nan 0.000 0.278 42 P C -0.689 176.583 177.300 -0.047 0.000 1.238 42 P CA -0.205 62.806 63.100 -0.148 0.000 0.794 42 P CB 1.795 33.213 31.700 -0.470 0.000 0.955 43 V N 2.877 122.732 119.914 -0.099 0.000 2.417 43 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 43 V C 0.579 176.555 176.094 -0.197 0.000 1.024 43 V CA -0.075 62.214 62.300 -0.019 0.000 0.861 43 V CB 1.132 33.011 31.823 0.093 0.000 0.985 43 V HN 0.835 nan 8.190 nan 0.000 0.436 44 S N 3.314 118.887 115.700 -0.211 0.000 2.651 44 S HA 1.005 5.475 4.470 -0.000 0.000 0.279 44 S C -0.565 173.905 174.600 -0.217 0.000 1.148 44 S CA -0.308 57.739 58.200 -0.254 0.000 0.837 44 S CB 2.386 65.360 63.200 -0.376 0.000 1.138 44 S HN 1.340 nan 8.310 nan 0.000 0.478 45 A N 0.087 122.683 122.820 -0.374 0.000 2.530 45 A HA 0.881 5.200 4.320 -0.000 0.000 0.288 45 A C -2.202 174.997 177.584 -0.643 0.000 1.172 45 A CA -0.874 50.998 52.037 -0.274 0.000 0.733 45 A CB 0.983 19.937 19.000 -0.076 0.000 1.320 45 A HN 0.877 nan 8.150 nan 0.000 0.419 46 Y N -0.404 120.008 120.300 0.187 0.000 2.396 46 Y HA 0.489 5.039 4.550 -0.000 0.000 0.332 46 Y C -0.487 175.512 175.900 0.165 0.000 1.034 46 Y CA -0.512 57.693 58.100 0.175 0.000 1.057 46 Y CB 2.026 40.572 38.460 0.143 0.000 1.220 46 Y HN 0.598 nan 8.280 nan 0.000 0.440 47 L N 5.802 127.200 121.223 0.293 0.000 2.272 47 L HA 0.524 4.863 4.340 -0.000 0.000 0.289 47 L C -1.260 175.798 176.870 0.314 0.000 1.032 47 L CA -0.783 54.199 54.840 0.236 0.000 0.810 47 L CB 0.649 42.785 42.059 0.128 0.000 1.205 47 L HN 0.572 nan 8.230 nan 0.000 0.422 48 I N 4.584 125.283 120.570 0.215 0.000 2.328 48 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 48 I C 0.025 176.233 176.117 0.151 0.000 1.012 48 I CA -0.476 60.938 61.300 0.190 0.000 1.195 48 I CB 1.124 39.198 38.000 0.124 0.000 1.350 48 I HN 0.590 nan 8.210 nan 0.000 0.464 49 Q N 4.568 124.479 119.800 0.185 0.000 2.322 49 Q HA 0.470 4.810 4.340 -0.000 0.000 0.256 49 Q C -0.813 175.236 176.000 0.081 0.000 0.960 49 Q CA -0.246 55.627 55.803 0.117 0.000 0.934 49 Q CB 1.747 30.568 28.738 0.138 0.000 1.200 49 Q HN 0.708 nan 8.270 nan 0.000 0.435 50 C N 1.017 120.349 119.300 0.053 0.000 2.668 50 C HA 0.352 4.812 4.460 -0.000 0.000 0.355 50 C C 1.953 176.959 174.990 0.027 0.000 1.277 50 C CA -0.607 58.435 59.018 0.040 0.000 1.787 50 C CB 1.532 29.293 27.740 0.034 0.000 2.233 50 C HN 0.830 nan 8.230 nan 0.000 0.495 51 T N 0.521 115.089 114.554 0.022 0.000 2.746 51 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 51 T C 0.662 175.369 174.700 0.011 0.000 1.039 51 T CA 1.773 63.882 62.100 0.016 0.000 1.142 51 T CB -0.214 68.663 68.868 0.015 0.000 0.866 51 T HN 0.658 nan 8.240 nan 0.000 0.444 52 D N 0.402 120.808 120.400 0.011 0.000 2.433 52 D HA 0.548 5.188 4.640 -0.000 0.000 0.211 52 D C 0.086 176.390 176.300 0.006 0.000 1.114 52 D CA 0.056 54.060 54.000 0.007 0.000 0.837 52 D CB 0.686 41.490 40.800 0.006 0.000 0.984 52 D HN 0.394 nan 8.370 nan 0.000 0.505 53 A N -0.303 122.523 122.820 0.010 0.000 2.610 53 A HA 0.629 4.949 4.320 -0.000 0.000 0.291 53 A C -0.828 176.765 177.584 0.015 0.000 1.086 53 A CA -0.661 51.382 52.037 0.009 0.000 0.677 53 A CB 1.545 20.549 19.000 0.008 0.000 1.278 53 A HN -0.050 nan 8.150 nan 0.000 0.414 54 T N -0.560 114.001 114.554 0.012 0.000 2.840 54 T HA 0.632 4.982 4.350 -0.000 0.000 0.287 54 T C -1.013 173.698 174.700 0.018 0.000 0.991 54 T CA -0.478 61.634 62.100 0.020 0.000 0.964 54 T CB 0.717 69.590 68.868 0.008 0.000 0.954 54 T HN 1.067 nan 8.240 nan 0.000 0.438 55 V N 5.166 125.101 119.914 0.036 0.000 2.483 55 V HA 0.650 4.770 4.120 -0.000 0.000 0.295 55 V C -0.336 175.793 176.094 0.058 0.000 1.035 55 V CA -0.950 61.369 62.300 0.032 0.000 0.896 55 V CB 1.415 33.265 31.823 0.044 0.000 0.986 55 V HN 0.928 nan 8.190 nan 0.000 0.447 56 L N 4.967 126.202 121.223 0.020 0.000 2.313 56 L HA 0.556 4.896 4.340 -0.000 0.000 0.283 56 L C -1.135 175.793 176.870 0.095 0.000 1.013 56 L CA -0.377 54.490 54.840 0.045 0.000 0.816 56 L CB 1.351 43.377 42.059 -0.055 0.000 1.236 56 L HN 0.655 nan 8.230 nan 0.000 0.419 57 Y N 5.316 125.657 120.300 0.069 0.000 2.342 57 Y HA 0.537 5.087 4.550 -0.000 0.000 0.338 57 Y C -0.325 175.661 175.900 0.142 0.000 0.965 57 Y CA -0.135 58.027 58.100 0.104 0.000 1.159 57 Y CB 0.212 38.768 38.460 0.160 0.000 1.157 57 Y HN 0.859 nan 8.280 nan 0.000 0.486 58 D N 1.732 121.971 120.400 -0.269 0.000 10.852 58 D HA -0.202 4.438 4.640 -0.000 0.000 0.361 58 D C 0.345 176.606 176.300 -0.065 0.000 3.101 58 D CA 1.605 55.506 54.000 -0.165 0.000 2.575 58 D CB -0.408 40.353 40.800 -0.064 0.000 1.168 58 D HN 0.729 nan 8.370 nan 0.000 0.953 59 T N -1.798 112.736 114.554 -0.034 0.000 3.253 59 T HA 0.538 4.888 4.350 -0.000 0.000 0.299 59 T C 0.917 175.620 174.700 0.005 0.000 0.927 59 T CA 1.087 63.187 62.100 -0.000 0.000 0.926 59 T CB 0.274 69.164 68.868 0.037 0.000 1.183 59 T HN 1.714 nan 8.240 nan 0.000 0.557 60 G N 1.017 109.800 108.800 -0.028 0.000 2.645 60 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.239 60 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.239 60 G C -0.072 174.837 174.900 0.016 0.000 1.331 60 G CA -0.530 44.547 45.100 -0.039 0.000 0.890 60 G HN 0.827 nan 8.290 nan 0.000 0.572 61 C N 0.217 119.496 119.300 -0.035 0.000 2.382 61 C HA 0.607 5.067 4.460 -0.000 0.000 0.363 61 C C 1.017 175.978 174.990 -0.048 0.000 1.213 61 C CA -0.597 58.419 59.018 -0.005 0.000 2.363 61 C CB 0.853 28.406 27.740 -0.313 0.000 2.397 61 C HN 0.764 nan 8.230 nan 0.000 0.573 62 H N 2.061 121.127 119.070 -0.007 0.000 3.001 62 H HA 0.033 4.589 4.556 -0.000 0.000 0.334 62 H C -1.603 173.618 175.328 -0.178 0.000 1.034 62 H CA -0.372 55.681 56.048 0.009 0.000 1.420 62 H CB 0.917 30.724 29.762 0.075 0.000 1.405 62 H HN 0.393 nan 8.280 nan 0.000 0.593 63 P HA -0.111 nan 4.420 nan 0.000 0.221 63 P C -0.123 177.095 177.300 -0.138 0.000 1.145 63 P CA 1.456 64.382 63.100 -0.290 0.000 0.795 63 P CB 0.248 31.792 31.700 -0.260 0.000 0.775 64 E N -1.560 118.716 120.200 0.125 0.000 2.939 64 E HA 0.051 4.400 4.350 -0.000 0.000 0.215 64 E C 1.017 177.613 176.600 -0.007 0.000 1.025 64 E CA -0.257 56.212 56.400 0.114 0.000 1.259 64 E CB -0.720 29.098 29.700 0.197 0.000 1.228 64 E HN 0.344 nan 8.360 nan 0.000 0.443 65 C N -0.498 118.649 119.300 -0.255 0.000 2.435 65 C HA 0.125 4.585 4.460 -0.000 0.000 0.279 65 C C 1.030 175.715 174.990 -0.509 0.000 1.321 65 C CA -0.177 58.462 59.018 -0.632 0.000 1.752 65 C CB -0.343 26.482 27.740 -1.525 0.000 1.959 65 C HN 0.272 nan 8.230 nan 0.000 0.500 66 M N 1.693 121.083 119.600 -0.349 0.000 2.444 66 M HA 0.595 5.075 4.480 -0.000 0.000 0.319 66 M C 0.556 176.814 176.300 -0.070 0.000 1.183 66 M CA 1.235 56.434 55.300 -0.167 0.000 1.032 66 M CB 0.413 32.953 32.600 -0.101 0.000 1.569 66 M HN 0.760 nan 8.290 nan 0.000 0.468 67 G N 0.674 109.459 108.800 -0.025 0.000 2.497 67 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.686 67 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.686 67 G C 0.283 175.183 174.900 0.000 0.000 1.288 67 G CA -0.086 45.008 45.100 -0.009 0.000 0.899 67 G HN 0.894 nan 8.290 nan 0.000 0.608 68 T N -1.933 112.622 114.554 0.002 0.000 2.833 68 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 68 T C 1.732 176.432 174.700 -0.001 0.000 1.054 68 T CA 2.208 64.309 62.100 0.002 0.000 1.135 68 T CB -0.324 68.544 68.868 0.001 0.000 0.869 68 T HN 1.018 nan 8.240 nan 0.000 0.466 69 N N 1.565 120.263 118.700 -0.003 0.000 2.336 69 N HA 0.254 4.993 4.740 -0.000 0.000 0.189 69 N C 0.929 176.433 175.510 -0.010 0.000 1.113 69 N CA 0.068 53.115 53.050 -0.005 0.000 0.858 69 N CB -0.502 37.983 38.487 -0.004 0.000 0.970 69 N HN 0.566 nan 8.380 nan 0.000 0.471 70 G N 0.330 109.124 108.800 -0.009 0.000 2.594 70 G HA2 0.037 3.997 3.960 -0.000 0.000 0.243 70 G HA3 0.037 3.997 3.960 -0.000 0.000 0.243 70 G C 0.809 175.708 174.900 -0.003 0.000 1.229 70 G CA -0.535 44.551 45.100 -0.024 0.000 0.843 70 G HN -0.023 nan 8.290 nan 0.000 0.578 71 R N -0.027 120.454 120.500 -0.032 0.000 2.120 71 R HA -0.052 4.288 4.340 -0.000 0.000 0.234 71 R C 0.309 176.759 176.300 0.251 0.000 1.123 71 R CA 0.544 56.665 56.100 0.035 0.000 0.975 71 R CB -0.221 30.051 30.300 -0.047 0.000 0.866 71 R HN 0.553 nan 8.270 nan 0.000 0.446 72 W N 1.981 123.266 121.300 -0.025 0.000 2.272 72 W HA 0.285 4.945 4.660 0.000 0.000 0.318 72 W C -1.840 174.665 176.519 -0.024 0.000 1.255 72 W CA -3.114 54.221 57.345 -0.017 0.000 1.200 72 W CB -0.577 28.876 29.460 -0.011 0.000 1.170 72 W HN -0.061 nan 8.180 nan 0.000 0.549 73 P HA -0.019 nan 4.420 nan 0.000 0.267 73 P C 0.568 177.908 177.300 0.067 0.000 1.201 73 P CA 0.586 63.714 63.100 0.045 0.000 0.775 73 P CB 0.578 32.276 31.700 -0.004 0.000 0.854 74 A N 2.184 125.017 122.820 0.022 0.000 1.908 74 A HA -0.271 4.048 4.320 -0.000 0.000 0.218 74 A C 2.160 179.766 177.584 0.037 0.000 1.181 74 A CA 1.932 53.988 52.037 0.032 0.000 0.627 74 A CB -1.262 17.742 19.000 0.006 0.000 0.818 74 A HN 0.532 nan 8.150 nan 0.000 0.445 75 Q N 0.246 120.055 119.800 0.015 0.000 2.119 75 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 75 Q C 2.171 178.178 176.000 0.011 0.000 0.972 75 Q CA 2.065 57.874 55.803 0.010 0.000 0.847 75 Q CB -0.465 28.271 28.738 -0.004 0.000 0.903 75 Q HN 0.590 nan 8.270 nan 0.000 0.433 76 S N 0.151 115.855 115.700 0.007 0.000 2.383 76 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 76 S C 1.749 176.408 174.600 0.100 0.000 1.026 76 S CA 1.069 59.257 58.200 -0.020 0.000 0.981 76 S CB -0.178 62.955 63.200 -0.112 0.000 0.818 76 S HN 0.477 nan 8.310 nan 0.000 0.472 77 Q N 0.169 120.077 119.800 0.180 0.000 2.124 77 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 77 Q C 1.837 177.915 176.000 0.131 0.000 0.977 77 Q CA 0.908 56.845 55.803 0.223 0.000 0.850 77 Q CB -0.269 28.570 28.738 0.169 0.000 0.901 77 Q HN 0.347 nan 8.270 nan 0.000 0.429 78 L N 0.982 122.254 121.223 0.082 0.000 2.044 78 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 78 L C 1.845 178.747 176.870 0.053 0.000 1.075 78 L CA 1.556 56.430 54.840 0.057 0.000 0.747 78 L CB -0.875 41.209 42.059 0.040 0.000 0.903 78 L HN 0.180 nan 8.230 nan 0.000 0.435 79 N N -0.117 118.607 118.700 0.040 0.000 2.106 79 N HA -0.008 4.731 4.740 -0.000 0.000 0.188 79 N C 0.708 176.230 175.510 0.020 0.000 1.029 79 N CA 1.371 54.437 53.050 0.026 0.000 0.848 79 N CB -0.121 38.354 38.487 -0.019 0.000 1.007 79 N HN 0.282 nan 8.380 nan 0.000 0.423 80 A N 0.942 123.772 122.820 0.017 0.000 3.127 80 A HA 0.358 4.678 4.320 -0.000 0.000 0.319 80 A C -2.656 175.031 177.584 0.173 0.000 1.104 80 A CA -1.080 50.974 52.037 0.030 0.000 0.802 80 A CB 0.778 19.718 19.000 -0.100 0.000 1.193 80 A HN -0.056 nan 8.150 nan 0.000 0.479 81 P HA 0.125 nan 4.420 nan 0.000 0.275 81 P C -0.700 176.726 177.300 0.210 0.000 1.228 81 P CA -0.027 63.200 63.100 0.212 0.000 0.786 81 P CB 0.624 32.383 31.700 0.097 0.000 0.927 82 Y N 3.781 124.103 120.300 0.036 0.000 2.377 82 Y HA 0.260 4.810 4.550 -0.000 0.000 0.330 82 Y C 1.113 176.968 175.900 -0.073 0.000 1.108 82 Y CA -0.028 58.025 58.100 -0.078 0.000 1.308 82 Y CB 0.178 38.429 38.460 -0.349 0.000 1.216 82 Y HN 0.307 nan 8.280 nan 0.000 0.518 83 I N 2.991 123.143 120.570 -0.698 0.000 3.813 83 I HA 0.542 4.712 4.170 -0.000 0.000 0.323 83 I C 0.612 176.385 176.117 -0.573 0.000 1.536 83 I CA -0.510 60.512 61.300 -0.463 0.000 1.083 83 I CB 0.082 37.953 38.000 -0.216 0.000 1.265 83 I HN 0.701 nan 8.210 nan 0.000 0.507 84 G N 1.560 109.677 108.800 -1.138 0.000 2.569 84 G HA2 0.570 4.530 3.960 -0.000 0.000 0.249 84 G HA3 0.570 4.530 3.960 -0.000 0.000 0.249 84 G C 0.247 175.028 174.900 -0.199 0.000 1.216 84 G CA 0.151 44.897 45.100 -0.591 0.000 0.845 84 G HN 0.526 nan 8.290 nan 0.000 0.568 85 A N 0.451 123.226 122.820 -0.074 0.000 2.327 85 A HA 0.460 4.780 4.320 -0.000 0.000 0.255 85 A C 1.867 179.469 177.584 0.030 0.000 1.099 85 A CA 0.503 52.531 52.037 -0.015 0.000 0.801 85 A CB 0.167 19.163 19.000 -0.006 0.000 1.062 85 A HN 0.889 nan 8.150 nan 0.000 0.496 86 S N 0.253 115.965 115.700 0.020 0.000 2.359 86 S HA -0.220 4.250 4.470 -0.000 0.000 0.224 86 S C 1.500 176.109 174.600 0.016 0.000 1.035 86 S CA 1.911 60.123 58.200 0.021 0.000 1.018 86 S CB -0.620 62.584 63.200 0.006 0.000 0.876 86 S HN 0.862 nan 8.310 nan 0.000 0.448 87 E N 0.382 120.589 120.200 0.012 0.000 2.401 87 E HA -0.077 4.273 4.350 -0.000 0.000 0.199 87 E C 0.378 176.986 176.600 0.012 0.000 1.023 87 E CA 0.795 57.198 56.400 0.005 0.000 0.859 87 E CB -0.595 29.109 29.700 0.008 0.000 0.780 87 E HN 0.399 nan 8.360 nan 0.000 0.523 88 C N 3.587 122.913 119.300 0.043 0.000 2.882 88 C HA 0.208 4.668 4.460 -0.000 0.000 0.492 88 C C 0.040 175.068 174.990 0.062 0.000 1.279 88 C CA -0.938 58.124 59.018 0.073 0.000 1.551 88 C CB -2.382 25.426 27.740 0.114 0.000 2.037 88 C HN 0.382 nan 8.230 nan 0.000 0.625 89 N N -0.239 118.449 118.700 -0.020 0.000 2.265 89 N HA 0.198 4.938 4.740 -0.000 0.000 0.300 89 N C 0.508 175.943 175.510 -0.126 0.000 1.148 89 N CA -0.825 52.167 53.050 -0.097 0.000 0.772 89 N CB 1.273 39.663 38.487 -0.161 0.000 1.434 89 N HN 0.084 nan 8.380 nan 0.000 0.481 90 L N 0.535 121.662 121.223 -0.160 0.000 2.042 90 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 90 L C -0.817 175.929 176.870 -0.206 0.000 1.076 90 L CA 2.081 56.836 54.840 -0.143 0.000 0.749 90 L CB -1.511 40.488 42.059 -0.100 0.000 0.893 90 L HN 0.450 nan 8.230 nan 0.000 0.432 91 P HA -0.199 nan 4.420 nan 0.000 0.215 91 P C 1.311 178.487 177.300 -0.208 0.000 1.153 91 P CA 1.417 64.297 63.100 -0.366 0.000 0.853 91 P CB 0.086 31.466 31.700 -0.533 0.000 0.788 92 E N -0.250 119.849 120.200 -0.168 0.000 2.072 92 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 92 E C 2.050 178.601 176.600 -0.081 0.000 0.985 92 E CA 1.292 57.629 56.400 -0.104 0.000 0.801 92 E CB -0.502 29.151 29.700 -0.079 0.000 0.750 92 E HN -0.079 nan 8.360 nan 0.000 0.452 93 R N 0.148 120.602 120.500 -0.077 0.000 2.092 93 R HA -0.034 4.306 4.340 -0.000 0.000 0.231 93 R C 2.511 178.768 176.300 -0.073 0.000 1.119 93 R CA 1.006 57.074 56.100 -0.053 0.000 0.970 93 R CB -0.872 29.408 30.300 -0.034 0.000 0.864 93 R HN 0.339 nan 8.270 nan 0.000 0.440 94 L N 0.835 122.004 121.223 -0.090 0.000 2.046 94 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 94 L C 2.737 179.545 176.870 -0.102 0.000 1.077 94 L CA 1.651 56.431 54.840 -0.099 0.000 0.747 94 L CB -0.459 41.546 42.059 -0.090 0.000 0.896 94 L HN 0.222 nan 8.230 nan 0.000 0.432 95 R N 0.112 120.554 120.500 -0.096 0.000 2.189 95 R HA -0.140 4.200 4.340 -0.000 0.000 0.218 95 R C 1.885 178.144 176.300 -0.068 0.000 1.074 95 R CA 0.925 56.976 56.100 -0.081 0.000 0.991 95 R CB -0.385 29.869 30.300 -0.077 0.000 0.883 95 R HN 0.424 nan 8.270 nan 0.000 0.457 96 Q N 0.513 120.276 119.800 -0.062 0.000 2.170 96 Q HA -0.081 4.259 4.340 -0.000 0.000 0.203 96 Q C 1.247 177.212 176.000 -0.059 0.000 0.976 96 Q CA 1.089 56.864 55.803 -0.046 0.000 0.858 96 Q CB 0.052 28.772 28.738 -0.030 0.000 0.907 96 Q HN 0.263 nan 8.270 nan 0.000 0.433 97 L N -1.002 120.162 121.223 -0.099 0.000 2.591 97 L HA 0.161 4.501 4.340 -0.000 0.000 0.228 97 L C 1.084 177.873 176.870 -0.136 0.000 1.133 97 L CA 0.954 55.700 54.840 -0.155 0.000 0.880 97 L CB -0.050 41.840 42.059 -0.281 0.000 1.033 97 L HN 0.284 nan 8.230 nan 0.000 0.450 98 G N -0.149 108.595 108.800 -0.095 0.000 2.176 98 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 98 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 98 G C 0.056 174.905 174.900 -0.084 0.000 1.024 98 G CA 0.271 45.325 45.100 -0.078 0.000 0.755 98 G HN 0.271 nan 8.290 nan 0.000 0.507 99 L N 0.355 121.522 121.223 -0.094 0.000 2.333 99 L HA 0.799 5.139 4.340 -0.000 0.000 0.269 99 L C 0.723 177.546 176.870 -0.079 0.000 1.010 99 L CA -0.523 54.266 54.840 -0.085 0.000 0.818 99 L CB 2.202 44.203 42.059 -0.096 0.000 1.306 99 L HN 0.377 nan 8.230 nan 0.000 0.430 100 S N 0.230 115.888 115.700 -0.069 0.000 2.704 100 S HA 0.561 5.031 4.470 -0.000 0.000 0.305 100 S C -2.255 172.292 174.600 -0.088 0.000 1.107 100 S CA -1.423 56.724 58.200 -0.089 0.000 0.993 100 S CB 1.980 65.135 63.200 -0.075 0.000 1.110 100 S HN 0.337 nan 8.310 nan 0.000 0.534 101 P HA -0.131 nan 4.420 nan 0.000 0.216 101 P C 0.467 177.770 177.300 0.004 0.000 1.157 101 P CA 1.475 64.414 63.100 -0.268 0.000 0.880 101 P CB -0.128 31.137 31.700 -0.725 0.000 0.791 102 D N -1.295 119.088 120.400 -0.029 0.000 2.350 102 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 102 D C 1.275 177.590 176.300 0.026 0.000 0.968 102 D CA 0.807 54.817 54.000 0.017 0.000 0.894 102 D CB -0.667 40.127 40.800 -0.009 0.000 0.909 102 D HN 0.214 nan 8.370 nan 0.000 0.520 103 D N -0.094 120.317 120.400 0.017 0.000 2.312 103 D HA -0.048 4.592 4.640 -0.000 0.000 0.211 103 D C 0.562 176.879 176.300 0.028 0.000 0.964 103 D CA 0.288 54.293 54.000 0.009 0.000 0.877 103 D CB 0.500 41.291 40.800 -0.016 0.000 0.924 103 D HN 0.174 nan 8.370 nan 0.000 0.515 104 I N 1.227 121.845 120.570 0.080 0.000 2.371 104 I HA 0.029 4.198 4.170 -0.000 0.000 0.290 104 I C 1.612 177.752 176.117 0.038 0.000 1.028 104 I CA -0.016 61.329 61.300 0.075 0.000 1.345 104 I CB 1.276 39.368 38.000 0.152 0.000 1.407 104 I HN -0.254 nan 8.210 nan 0.000 0.501 105 S N 4.065 119.768 115.700 0.006 0.000 2.355 105 S HA -0.027 4.443 4.470 -0.000 0.000 0.222 105 S C 0.740 175.316 174.600 -0.038 0.000 1.031 105 S CA 1.137 59.331 58.200 -0.010 0.000 0.993 105 S CB 0.128 63.323 63.200 -0.008 0.000 0.859 105 S HN 0.779 nan 8.310 nan 0.000 0.453 106 T N 1.238 115.756 114.554 -0.060 0.000 2.991 106 T HA 0.467 4.816 4.350 -0.000 0.000 0.303 106 T C -1.161 173.447 174.700 -0.154 0.000 1.015 106 T CA -0.465 61.576 62.100 -0.098 0.000 1.007 106 T CB 2.066 70.900 68.868 -0.058 0.000 1.034 106 T HN 0.094 nan 8.240 nan 0.000 0.446 107 V N 4.351 124.101 119.914 -0.274 0.000 2.407 107 V HA 0.720 4.840 4.120 -0.000 0.000 0.278 107 V C -0.573 175.395 176.094 -0.210 0.000 1.037 107 V CA -0.327 61.776 62.300 -0.329 0.000 0.900 107 V CB 1.089 32.508 31.823 -0.673 0.000 0.983 107 V HN 0.671 nan 8.190 nan 0.000 0.459 108 V N 8.065 127.917 119.914 -0.103 0.000 2.364 108 V HA 0.393 4.513 4.120 -0.000 0.000 0.272 108 V C 0.139 176.159 176.094 -0.125 0.000 1.036 108 V CA -0.400 61.882 62.300 -0.031 0.000 0.880 108 V CB 1.126 33.036 31.823 0.146 0.000 0.991 108 V HN 0.798 nan 8.190 nan 0.000 0.460 109 L N 4.877 126.036 121.223 -0.106 0.000 2.261 109 L HA 0.247 4.586 4.340 -0.000 0.000 0.289 109 L C 1.746 178.574 176.870 -0.070 0.000 1.059 109 L CA -0.063 54.704 54.840 -0.122 0.000 0.816 109 L CB 1.507 43.534 42.059 -0.053 0.000 1.191 109 L HN 0.856 nan 8.230 nan 0.000 0.431 110 S N 1.753 117.330 115.700 -0.206 0.000 2.392 110 S HA -0.179 4.291 4.470 -0.000 0.000 0.232 110 S C 0.618 175.352 174.600 0.223 0.000 1.041 110 S CA 1.453 59.649 58.200 -0.007 0.000 1.026 110 S CB -0.512 62.666 63.200 -0.036 0.000 0.845 110 S HN 0.852 nan 8.310 nan 0.000 0.465 111 H N -1.600 117.441 119.070 -0.048 0.000 2.849 111 H HA 0.358 4.914 4.556 -0.000 0.000 0.271 111 H C -0.903 174.475 175.328 0.082 0.000 1.461 111 H CA -1.066 54.985 56.048 0.005 0.000 1.146 111 H CB 0.031 29.744 29.762 -0.082 0.000 1.834 111 H HN 0.135 nan 8.280 nan 0.000 0.555 112 L N 0.796 122.041 121.223 0.037 0.000 2.928 112 L HA 0.275 4.615 4.340 -0.000 0.000 0.246 112 L C 0.411 177.451 176.870 0.282 0.000 1.239 112 L CA -0.137 54.857 54.840 0.257 0.000 1.035 112 L CB -0.531 41.843 42.059 0.525 0.000 1.360 112 L HN 0.403 nan 8.230 nan 0.000 0.529 113 H N 0.277 119.181 119.070 -0.276 0.000 2.607 113 H HA 0.017 4.573 4.556 -0.000 0.000 0.367 113 H C 1.036 176.340 175.328 -0.040 0.000 1.181 113 H CA 0.193 56.038 56.048 -0.338 0.000 1.402 113 H CB 0.916 30.493 29.762 -0.309 0.000 1.474 113 H HN 0.279 nan 8.280 nan 0.000 0.596 114 N N 1.373 120.089 118.700 0.027 0.000 2.157 114 N HA -0.332 4.407 4.740 -0.000 0.000 0.198 114 N C 0.686 176.351 175.510 0.258 0.000 0.987 114 N CA 2.040 55.112 53.050 0.037 0.000 0.899 114 N CB -0.259 37.953 38.487 -0.457 0.000 1.077 114 N HN 0.703 nan 8.380 nan 0.000 0.586 115 D N -1.154 119.374 120.400 0.213 0.000 2.395 115 D HA -0.001 4.639 4.640 -0.000 0.000 0.226 115 D C 0.509 176.672 176.300 -0.229 0.000 1.146 115 D CA 0.052 54.131 54.000 0.131 0.000 0.830 115 D CB -0.312 40.588 40.800 0.166 0.000 0.958 115 D HN 0.594 nan 8.370 nan 0.000 0.501 116 H N -0.442 118.703 119.070 0.124 0.000 2.926 116 H HA 0.351 4.907 4.556 -0.000 0.000 0.249 116 H C 0.954 176.289 175.328 0.012 0.000 0.963 116 H CA 0.521 56.588 56.048 0.032 0.000 1.158 116 H CB 0.940 30.654 29.762 -0.081 0.000 1.445 116 H HN 0.268 nan 8.280 nan 0.000 0.452 117 A N 0.977 123.912 122.820 0.192 0.000 2.503 117 A HA 0.321 4.641 4.320 -0.000 0.000 0.263 117 A C 2.155 179.954 177.584 0.358 0.000 1.258 117 A CA 0.540 52.666 52.037 0.149 0.000 0.936 117 A CB -0.310 18.764 19.000 0.124 0.000 1.070 117 A HN 0.326 nan 8.150 nan 0.000 0.522 118 G N -0.872 108.145 108.800 0.361 0.000 2.479 118 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 118 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 118 G C 0.974 176.162 174.900 0.479 0.000 1.115 118 G CA 1.622 46.994 45.100 0.454 0.000 0.757 118 G HN 0.507 nan 8.290 nan 0.000 0.560 119 C N 0.350 119.861 119.300 0.352 0.000 2.881 119 C HA 0.355 4.815 4.460 -0.000 0.000 0.290 119 C C 2.427 177.719 174.990 0.503 0.000 1.362 119 C CA -0.720 58.563 59.018 0.442 0.000 1.757 119 C CB -0.518 27.339 27.740 0.194 0.000 2.265 119 C HN 0.243 nan 8.230 nan 0.000 0.600 120 V N 2.553 122.615 119.914 0.248 0.000 2.380 120 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 120 V C 2.673 178.876 176.094 0.181 0.000 1.063 120 V CA 2.562 64.843 62.300 -0.032 0.000 1.055 120 V CB -0.603 30.687 31.823 -0.888 0.000 0.657 120 V HN 0.775 nan 8.190 nan 0.000 0.455 121 E N -0.788 119.608 120.200 0.328 0.000 2.401 121 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 121 E C 1.757 178.341 176.600 -0.026 0.000 1.023 121 E CA 1.409 57.942 56.400 0.222 0.000 0.859 121 E CB -0.409 29.439 29.700 0.246 0.000 0.780 121 E HN 0.716 nan 8.360 nan 0.000 0.523 122 Y N -0.210 120.090 120.300 0.001 0.000 2.544 122 Y HA 0.122 4.672 4.550 -0.000 0.000 0.286 122 Y C 0.200 175.811 175.900 -0.481 0.000 1.141 122 Y CA 0.212 58.139 58.100 -0.288 0.000 1.299 122 Y CB 0.217 38.383 38.460 -0.490 0.000 1.030 122 Y HN -0.048 nan 8.280 nan 0.000 0.543 123 F N -0.394 119.572 119.950 0.026 0.000 2.291 123 F HA 0.394 4.921 4.527 -0.000 0.000 0.368 123 F C 1.180 176.920 175.800 -0.100 0.000 1.085 123 F CA -0.801 57.164 58.000 -0.058 0.000 1.165 123 F CB 0.860 39.783 39.000 -0.128 0.000 1.429 123 F HN -0.083 nan 8.300 nan 0.000 0.503 124 G N 1.589 110.408 108.800 0.032 0.000 2.683 124 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.213 124 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.213 124 G C 1.313 176.215 174.900 0.003 0.000 1.142 124 G CA 0.243 45.346 45.100 0.005 0.000 0.793 124 G HN 0.467 nan 8.290 nan 0.000 0.534 125 K N -0.088 120.326 120.400 0.022 0.000 2.443 125 K HA 0.163 4.483 4.320 -0.000 0.000 0.200 125 K C 0.639 177.239 176.600 -0.001 0.000 1.278 125 K CA -0.063 56.229 56.287 0.009 0.000 0.925 125 K CB 0.605 33.112 32.500 0.012 0.000 1.225 125 K HN 0.107 nan 8.250 nan 0.000 0.514 126 S N 2.320 118.041 115.700 0.036 0.000 2.563 126 S HA 0.004 4.474 4.470 -0.000 0.000 0.284 126 S C 0.241 174.775 174.600 -0.109 0.000 1.331 126 S CA -0.145 58.048 58.200 -0.012 0.000 1.047 126 S CB 0.648 63.862 63.200 0.024 0.000 0.859 126 S HN 0.219 nan 8.310 nan 0.000 0.514 127 R N 1.613 122.047 120.500 -0.111 0.000 2.522 127 R HA 0.141 4.480 4.340 -0.000 0.000 0.284 127 R C -1.093 175.074 176.300 -0.222 0.000 1.032 127 R CA 0.075 56.093 56.100 -0.136 0.000 1.049 127 R CB -0.040 30.208 30.300 -0.086 0.000 0.956 127 R HN 0.570 nan 8.270 nan 0.000 0.422 128 L N 7.004 128.056 121.223 -0.285 0.000 2.295 128 L HA 0.413 4.753 4.340 -0.000 0.000 0.281 128 L C -0.290 176.500 176.870 -0.133 0.000 1.018 128 L CA -0.524 54.090 54.840 -0.377 0.000 0.841 128 L CB 1.440 42.984 42.059 -0.858 0.000 1.218 128 L HN 0.567 nan 8.230 nan 0.000 0.424 129 I N 3.331 123.851 120.570 -0.084 0.000 2.325 129 I HA 0.602 4.772 4.170 -0.000 0.000 0.291 129 I C 0.329 176.490 176.117 0.073 0.000 1.019 129 I CA -0.012 61.293 61.300 0.009 0.000 1.302 129 I CB 1.359 39.351 38.000 -0.013 0.000 1.401 129 I HN 0.675 nan 8.210 nan 0.000 0.485 130 A N 5.842 128.755 122.820 0.156 0.000 2.556 130 A HA 0.443 4.762 4.320 -0.000 0.000 0.294 130 A C -0.888 176.801 177.584 0.176 0.000 1.091 130 A CA -0.609 51.551 52.037 0.205 0.000 0.704 130 A CB 1.321 20.531 19.000 0.349 0.000 1.300 130 A HN 0.713 nan 8.150 nan 0.000 0.406 131 H N 1.201 120.333 119.070 0.103 0.000 2.848 131 H HA 0.036 4.592 4.556 -0.000 0.000 0.341 131 H C 1.424 176.806 175.328 0.090 0.000 1.060 131 H CA 1.247 57.342 56.048 0.078 0.000 1.444 131 H CB 1.143 30.955 29.762 0.082 0.000 1.446 131 H HN 0.926 nan 8.280 nan 0.000 0.583 132 E N 3.087 123.309 120.200 0.037 0.000 2.130 132 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 132 E C 0.550 177.298 176.600 0.245 0.000 0.998 132 E CA 1.637 58.092 56.400 0.092 0.000 0.806 132 E CB 0.097 29.783 29.700 -0.024 0.000 0.738 132 E HN 0.586 nan 8.360 nan 0.000 0.459 133 D N 0.626 121.284 120.400 0.430 0.000 2.219 133 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 133 D C 1.849 178.236 176.300 0.146 0.000 0.970 133 D CA 0.739 54.891 54.000 0.253 0.000 0.851 133 D CB -0.061 40.861 40.800 0.203 0.000 0.943 133 D HN 0.218 nan 8.370 nan 0.000 0.488 134 E N 0.213 120.533 120.200 0.200 0.000 2.046 134 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 134 E C 1.935 178.612 176.600 0.128 0.000 0.982 134 E CA 0.192 56.687 56.400 0.159 0.000 0.800 134 E CB -0.485 29.355 29.700 0.234 0.000 0.756 134 E HN 0.294 nan 8.360 nan 0.000 0.449 135 F N 1.614 121.568 119.950 0.007 0.000 2.069 135 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 135 F C 2.225 177.954 175.800 -0.117 0.000 1.113 135 F CA 1.905 59.835 58.000 -0.116 0.000 1.214 135 F CB -0.385 38.480 39.000 -0.226 0.000 0.978 135 F HN 0.007 nan 8.300 nan 0.000 0.474 136 A N -0.607 122.237 122.820 0.041 0.000 1.908 136 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 136 A C 2.189 179.663 177.584 -0.184 0.000 1.181 136 A CA 2.370 54.369 52.037 -0.065 0.000 0.627 136 A CB -1.458 17.565 19.000 0.038 0.000 0.818 136 A HN 0.466 nan 8.150 nan 0.000 0.445 137 T N 0.223 114.669 114.554 -0.181 0.000 2.708 137 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 137 T C 2.260 176.728 174.700 -0.387 0.000 1.037 137 T CA 1.605 63.542 62.100 -0.270 0.000 1.146 137 T CB -0.505 68.207 68.868 -0.260 0.000 0.865 137 T HN 0.607 nan 8.240 nan 0.000 0.435 138 A N 1.623 124.146 122.820 -0.496 0.000 1.883 138 A HA -0.101 4.218 4.320 -0.000 0.000 0.217 138 A C 2.661 180.112 177.584 -0.221 0.000 1.186 138 A CA 2.093 53.886 52.037 -0.407 0.000 0.624 138 A CB -1.125 17.833 19.000 -0.070 0.000 0.822 138 A HN 0.514 nan 8.150 nan 0.000 0.444 139 V N -2.313 117.404 119.914 -0.329 0.000 2.667 139 V HA -0.133 3.987 4.120 -0.000 0.000 0.252 139 V C 2.165 178.205 176.094 -0.089 0.000 1.065 139 V CA 1.853 64.013 62.300 -0.232 0.000 1.083 139 V CB -0.916 30.637 31.823 -0.449 0.000 0.692 139 V HN 0.490 nan 8.190 nan 0.000 0.468 140 R N -0.984 119.412 120.500 -0.173 0.000 2.066 140 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 140 R C 2.279 178.450 176.300 -0.215 0.000 1.131 140 R CA 2.224 58.202 56.100 -0.203 0.000 0.955 140 R CB -0.606 29.531 30.300 -0.271 0.000 0.851 140 R HN 0.580 nan 8.270 nan 0.000 0.432 141 Y N -0.334 119.860 120.300 -0.177 0.000 2.165 141 Y HA -0.270 4.280 4.550 -0.000 0.000 0.286 141 Y C 2.096 177.905 175.900 -0.150 0.000 1.155 141 Y CA 1.679 59.688 58.100 -0.152 0.000 1.164 141 Y CB -0.477 37.908 38.460 -0.126 0.000 0.978 141 Y HN 0.063 nan 8.280 nan 0.000 0.513 142 F N 0.418 120.314 119.950 -0.090 0.000 2.102 142 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 142 F C 2.277 177.992 175.800 -0.142 0.000 1.105 142 F CA 1.417 59.325 58.000 -0.153 0.000 1.239 142 F CB -0.707 38.178 39.000 -0.191 0.000 0.991 142 F HN -0.060 nan 8.300 nan 0.000 0.474 143 A N -0.496 122.133 122.820 -0.319 0.000 2.070 143 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 143 A C 1.996 179.373 177.584 -0.346 0.000 1.159 143 A CA 1.994 53.795 52.037 -0.395 0.000 0.656 143 A CB -1.458 17.457 19.000 -0.140 0.000 0.800 143 A HN 0.563 nan 8.150 nan 0.000 0.453 144 T N -4.871 109.516 114.554 -0.280 0.000 3.054 144 T HA 0.419 4.769 4.350 -0.000 0.000 0.255 144 T C 1.183 175.757 174.700 -0.209 0.000 1.035 144 T CA 0.902 62.874 62.100 -0.213 0.000 0.941 144 T CB 0.009 68.768 68.868 -0.181 0.000 1.026 144 T HN 1.622 nan 8.240 nan 0.000 0.533 145 G N 2.030 110.653 108.800 -0.296 0.000 2.273 145 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.280 145 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.280 145 G C -0.361 174.344 174.900 -0.326 0.000 1.047 145 G CA 0.149 45.062 45.100 -0.313 0.000 0.869 145 G HN 0.694 nan 8.290 nan 0.000 0.502 146 D N -0.340 119.914 120.400 -0.243 0.000 2.412 146 D HA 0.324 4.964 4.640 -0.000 0.000 0.224 146 D C 1.107 177.356 176.300 -0.085 0.000 1.093 146 D CA -0.641 53.330 54.000 -0.049 0.000 0.850 146 D CB 0.181 41.047 40.800 0.110 0.000 1.046 146 D HN 0.423 nan 8.370 nan 0.000 0.507 147 H N 1.710 120.817 119.070 0.061 0.000 2.517 147 H HA 0.040 4.596 4.556 -0.000 0.000 0.282 147 H C 1.362 176.665 175.328 -0.041 0.000 1.023 147 H CA 0.197 56.244 56.048 -0.001 0.000 1.169 147 H CB 0.388 30.144 29.762 -0.011 0.000 1.454 147 H HN 0.351 nan 8.280 nan 0.000 0.556 148 S N 0.150 115.899 115.700 0.081 0.000 2.593 148 S HA 0.020 4.489 4.470 -0.000 0.000 0.217 148 S C 1.056 175.617 174.600 -0.066 0.000 0.966 148 S CA -0.149 58.074 58.200 0.038 0.000 0.914 148 S CB 0.049 63.310 63.200 0.101 0.000 0.776 148 S HN 0.312 nan 8.310 nan 0.000 0.523 149 S N 0.355 115.919 115.700 -0.227 0.000 2.745 149 S HA 0.662 5.132 4.470 -0.000 0.000 0.306 149 S C -2.751 171.587 174.600 -0.437 0.000 1.137 149 S CA -1.399 56.592 58.200 -0.349 0.000 0.900 149 S CB 0.779 63.629 63.200 -0.583 0.000 1.176 149 S HN 0.011 nan 8.310 nan 0.000 0.520 150 P HA 0.110 nan 4.420 nan 0.000 0.239 150 P C -0.724 176.193 177.300 -0.637 0.000 1.184 150 P CA 0.608 63.257 63.100 -0.752 0.000 0.760 150 P CB -0.413 30.584 31.700 -1.171 0.000 0.884 151 Y N 0.336 120.429 120.300 -0.345 0.000 2.402 151 Y HA 0.115 4.665 4.550 -0.000 0.000 0.333 151 Y C 1.114 176.872 175.900 -0.237 0.000 1.076 151 Y CA -0.653 57.327 58.100 -0.200 0.000 1.299 151 Y CB 0.186 38.503 38.460 -0.239 0.000 1.197 151 Y HN -0.169 nan 8.280 nan 0.000 0.517 152 I N 5.547 126.095 120.570 -0.037 0.000 2.291 152 I HA 0.005 4.174 4.170 -0.000 0.000 0.290 152 I C 1.197 177.264 176.117 -0.083 0.000 1.050 152 I CA -0.410 60.855 61.300 -0.059 0.000 1.245 152 I CB 0.700 38.706 38.000 0.011 0.000 1.405 152 I HN 0.661 nan 8.210 nan 0.000 0.478 153 V N 6.676 126.572 119.914 -0.029 0.000 2.490 153 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 153 V C 2.088 178.197 176.094 0.025 0.000 1.061 153 V CA 1.621 63.923 62.300 0.003 0.000 1.064 153 V CB -0.380 31.402 31.823 -0.067 0.000 0.670 153 V HN 0.751 nan 8.190 nan 0.000 0.461 154 K N -0.138 120.279 120.400 0.027 0.000 2.148 154 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 154 K C 1.916 178.417 176.600 -0.165 0.000 1.050 154 K CA 1.722 57.999 56.287 -0.017 0.000 0.942 154 K CB -0.288 32.219 32.500 0.011 0.000 0.724 154 K HN 0.521 nan 8.250 nan 0.000 0.446 155 D N 0.979 121.241 120.400 -0.230 0.000 2.097 155 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 155 D C 1.864 177.539 176.300 -1.041 0.000 0.984 155 D CA 0.997 54.761 54.000 -0.393 0.000 0.826 155 D CB -0.159 40.549 40.800 -0.154 0.000 0.973 155 D HN 0.136 nan 8.370 nan 0.000 0.460 156 I N 1.035 120.896 120.570 -1.182 0.000 2.226 156 I HA -0.225 3.944 4.170 -0.000 0.000 0.245 156 I C 2.420 177.969 176.117 -0.947 0.000 1.100 156 I CA 0.986 61.434 61.300 -1.420 0.000 1.374 156 I CB -0.222 37.228 38.000 -0.917 0.000 1.057 156 I HN 0.009 nan 8.210 nan 0.000 0.413 157 E N 1.264 121.021 120.200 -0.739 0.000 2.086 157 E HA -0.320 4.030 4.350 -0.000 0.000 0.200 157 E C 2.255 178.688 176.600 -0.278 0.000 1.012 157 E CA 1.744 57.842 56.400 -0.503 0.000 0.812 157 E CB -0.073 29.615 29.700 -0.019 0.000 0.743 157 E HN 0.536 nan 8.360 nan 0.000 0.453 158 A N 0.453 123.143 122.820 -0.218 0.000 1.929 158 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 158 A C 1.747 179.407 177.584 0.127 0.000 1.176 158 A CA 1.131 53.140 52.037 -0.045 0.000 0.628 158 A CB -0.836 18.153 19.000 -0.018 0.000 0.816 158 A HN 0.462 nan 8.150 nan 0.000 0.444 159 W N 0.108 121.418 121.300 0.018 0.000 2.363 159 W HA -0.032 4.627 4.660 -0.000 0.000 0.296 159 W C 1.657 178.253 176.519 0.129 0.000 1.212 159 W CA 0.429 57.854 57.345 0.132 0.000 1.260 159 W CB -1.345 28.289 29.460 0.290 0.000 1.131 159 W HN 0.229 nan 8.180 nan 0.000 0.530 160 L N 0.252 121.573 121.223 0.164 0.000 2.599 160 L HA 0.130 4.470 4.340 -0.000 0.000 0.230 160 L C 2.356 179.264 176.870 0.063 0.000 1.141 160 L CA 0.414 55.299 54.840 0.074 0.000 0.877 160 L CB -0.870 41.070 42.059 -0.198 0.000 1.009 160 L HN -0.135 nan 8.230 nan 0.000 0.447 161 A N -1.056 121.800 122.820 0.060 0.000 2.066 161 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 161 A C 1.185 178.810 177.584 0.067 0.000 1.157 161 A CA 1.178 53.244 52.037 0.049 0.000 0.670 161 A CB -0.053 18.966 19.000 0.031 0.000 0.804 161 A HN 0.302 nan 8.150 nan 0.000 0.453 162 T N -0.714 113.897 114.554 0.096 0.000 2.916 162 T HA 0.537 4.887 4.350 -0.000 0.000 0.305 162 T C -3.158 171.618 174.700 0.128 0.000 1.119 162 T CA -1.648 60.504 62.100 0.088 0.000 1.008 162 T CB 1.453 70.356 68.868 0.059 0.000 1.129 162 T HN -0.096 nan 8.240 nan 0.000 0.480 163 P HA 0.375 nan 4.420 nan 0.000 0.266 163 P C -0.690 176.681 177.300 0.120 0.000 1.195 163 P CA -0.083 63.103 63.100 0.143 0.000 0.768 163 P CB 0.444 32.204 31.700 0.101 0.000 0.838 164 R N 1.603 122.193 120.500 0.151 0.000 2.867 164 R HA 0.353 4.693 4.340 -0.000 0.000 0.268 164 R C -0.068 176.200 176.300 -0.054 0.000 1.014 164 R CA -0.894 55.188 56.100 -0.030 0.000 0.946 164 R CB 0.980 31.139 30.300 -0.235 0.000 1.208 164 R HN 0.217 nan 8.270 nan 0.000 0.477 165 N N 1.226 119.828 118.700 -0.163 0.000 3.259 165 N HA 0.033 4.773 4.740 -0.000 0.000 0.308 165 N C -1.054 174.377 175.510 -0.131 0.000 1.334 165 N CA -0.292 52.702 53.050 -0.094 0.000 1.202 165 N CB -0.007 38.430 38.487 -0.084 0.000 1.485 165 N HN 0.300 nan 8.380 nan 0.000 0.549 166 W N 0.552 121.813 121.300 -0.065 0.000 2.223 166 W HA 0.108 4.768 4.660 -0.000 0.000 0.334 166 W C 0.611 177.045 176.519 -0.142 0.000 1.334 166 W CA -0.295 56.976 57.345 -0.123 0.000 1.246 166 W CB 0.542 29.879 29.460 -0.205 0.000 1.184 166 W HN 0.230 nan 8.180 nan 0.000 0.563 167 D N 3.762 124.242 120.400 0.134 0.000 2.336 167 D HA 0.227 4.867 4.640 -0.000 0.000 0.248 167 D C -1.309 175.002 176.300 0.019 0.000 1.326 167 D CA -0.387 53.632 54.000 0.031 0.000 0.973 167 D CB 0.370 41.168 40.800 -0.004 0.000 1.255 167 D HN 0.226 nan 8.370 nan 0.000 0.558 168 L N 2.655 123.853 121.223 -0.042 0.000 2.305 168 L HA 0.378 4.718 4.340 -0.000 0.000 0.281 168 L C 0.845 177.664 176.870 -0.085 0.000 1.085 168 L CA -1.131 53.666 54.840 -0.071 0.000 0.813 168 L CB 1.616 43.571 42.059 -0.173 0.000 1.157 168 L HN 0.194 nan 8.230 nan 0.000 0.436 169 V N 2.884 122.738 119.914 -0.101 0.000 2.530 169 V HA 0.510 4.630 4.120 -0.000 0.000 0.282 169 V C 0.743 176.666 176.094 -0.285 0.000 1.048 169 V CA -0.285 61.916 62.300 -0.164 0.000 0.997 169 V CB 1.090 32.831 31.823 -0.137 0.000 0.987 169 V HN 0.808 nan 8.190 nan 0.000 0.477 170 G N 4.727 113.406 108.800 -0.201 0.000 2.441 170 G HA2 0.157 4.117 3.960 -0.000 0.000 0.243 170 G HA3 0.157 4.117 3.960 -0.000 0.000 0.243 170 G C 0.557 175.310 174.900 -0.245 0.000 1.281 170 G CA 0.017 45.008 45.100 -0.182 0.000 0.854 170 G HN 1.093 nan 8.290 nan 0.000 0.560 171 R N 0.534 120.930 120.500 -0.173 0.000 2.154 171 R HA -0.132 4.208 4.340 -0.000 0.000 0.248 171 R C 0.726 177.041 176.300 0.024 0.000 1.155 171 R CA 1.932 58.026 56.100 -0.011 0.000 0.979 171 R CB 0.134 30.488 30.300 0.089 0.000 0.869 171 R HN 0.561 nan 8.270 nan 0.000 0.452 172 D N -0.399 119.993 120.400 -0.012 0.000 2.363 172 D HA -0.019 4.621 4.640 -0.000 0.000 0.214 172 D C -0.432 175.861 176.300 -0.011 0.000 1.093 172 D CA 0.098 54.099 54.000 0.003 0.000 0.837 172 D CB 0.325 41.128 40.800 0.005 0.000 0.948 172 D HN 0.329 nan 8.370 nan 0.000 0.507 173 E N 1.177 121.355 120.200 -0.036 0.000 2.129 173 E HA 0.123 4.473 4.350 -0.000 0.000 0.283 173 E C 0.924 177.511 176.600 -0.022 0.000 1.080 173 E CA -0.233 56.145 56.400 -0.036 0.000 0.867 173 E CB 0.730 30.391 29.700 -0.064 0.000 1.056 173 E HN -0.044 nan 8.360 nan 0.000 0.404 174 R N 2.989 123.485 120.500 -0.006 0.000 2.062 174 R HA -0.025 4.315 4.340 -0.000 0.000 0.226 174 R C 0.280 176.579 176.300 -0.002 0.000 1.125 174 R CA 1.413 57.516 56.100 0.006 0.000 0.966 174 R CB 0.112 30.424 30.300 0.020 0.000 0.861 174 R HN 0.670 nan 8.270 nan 0.000 0.433 175 E N -0.909 119.289 120.200 -0.003 0.000 2.423 175 E HA 0.396 4.746 4.350 -0.000 0.000 0.280 175 E C -1.316 175.276 176.600 -0.013 0.000 1.030 175 E CA -1.051 55.340 56.400 -0.014 0.000 0.812 175 E CB 1.724 31.434 29.700 0.017 0.000 1.313 175 E HN -0.108 nan 8.360 nan 0.000 0.456 176 R N 1.140 121.627 120.500 -0.021 0.000 2.510 176 R HA 0.180 4.520 4.340 -0.000 0.000 0.287 176 R C -1.449 174.844 176.300 -0.011 0.000 1.084 176 R CA -0.555 55.535 56.100 -0.016 0.000 0.934 176 R CB 1.866 32.151 30.300 -0.026 0.000 1.201 176 R HN 0.739 nan 8.270 nan 0.000 0.431 177 E N 5.197 125.397 120.200 0.000 0.000 2.217 177 E HA 0.052 4.401 4.350 -0.000 0.000 0.279 177 E C 0.190 176.790 176.600 -0.000 0.000 1.068 177 E CA -0.083 56.320 56.400 0.004 0.000 0.882 177 E CB 0.776 30.483 29.700 0.011 0.000 1.039 177 E HN 0.637 nan 8.360 nan 0.000 0.418 178 L N 3.420 124.642 121.223 -0.001 0.000 2.307 178 L HA 0.297 4.637 4.340 -0.000 0.000 0.211 178 L C 0.768 177.641 176.870 0.004 0.000 1.099 178 L CA 0.353 55.193 54.840 -0.001 0.000 0.816 178 L CB 0.059 42.117 42.059 -0.002 0.000 0.952 178 L HN 0.533 nan 8.230 nan 0.000 0.455 179 A N -1.369 121.457 122.820 0.009 0.000 2.586 179 A HA 0.609 4.928 4.320 -0.000 0.000 0.290 179 A C -2.768 174.825 177.584 0.015 0.000 1.086 179 A CA -0.992 51.052 52.037 0.012 0.000 0.665 179 A CB 0.429 19.438 19.000 0.016 0.000 1.279 179 A HN -0.252 nan 8.150 nan 0.000 0.423 180 P HA 0.323 nan 4.420 nan 0.000 0.262 180 P C 0.975 178.287 177.300 0.020 0.000 1.199 180 P CA 2.272 65.382 63.100 0.016 0.000 0.763 180 P CB 0.486 32.195 31.700 0.015 0.000 0.790 181 G N 2.055 110.868 108.800 0.021 0.000 2.162 181 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.260 181 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.260 181 G C -0.029 174.887 174.900 0.027 0.000 0.976 181 G CA 0.123 45.237 45.100 0.024 0.000 0.655 181 G HN 0.728 nan 8.290 nan 0.000 0.533 182 V N -0.374 119.554 119.914 0.023 0.000 2.407 182 V HA 0.811 4.931 4.120 -0.000 0.000 0.291 182 V C -0.728 175.370 176.094 0.006 0.000 1.018 182 V CA -1.026 61.282 62.300 0.014 0.000 0.842 182 V CB 1.341 33.173 31.823 0.015 0.000 0.996 182 V HN 0.260 nan 8.190 nan 0.000 0.426 183 N N 5.334 124.032 118.700 -0.003 0.000 2.399 183 N HA 0.578 5.318 4.740 -0.000 0.000 0.280 183 N C -1.031 174.438 175.510 -0.068 0.000 1.008 183 N CA -0.444 52.600 53.050 -0.010 0.000 0.894 183 N CB 2.027 40.538 38.487 0.040 0.000 1.273 183 N HN 0.781 nan 8.380 nan 0.000 0.486 184 L N 3.143 124.325 121.223 -0.069 0.000 2.360 184 L HA 0.406 4.746 4.340 -0.000 0.000 0.276 184 L C -1.184 175.587 176.870 -0.165 0.000 1.121 184 L CA 0.103 54.878 54.840 -0.109 0.000 0.845 184 L CB 0.134 42.156 42.059 -0.063 0.000 1.143 184 L HN 0.444 nan 8.230 nan 0.000 0.452 185 L N 5.023 126.061 121.223 -0.309 0.000 2.296 185 L HA 0.393 4.733 4.340 -0.000 0.000 0.286 185 L C -0.173 176.413 176.870 -0.473 0.000 1.023 185 L CA -0.684 53.916 54.840 -0.401 0.000 0.812 185 L CB 1.382 43.081 42.059 -0.600 0.000 1.223 185 L HN 0.615 nan 8.230 nan 0.000 0.421 186 N N 2.699 121.270 118.700 -0.215 0.000 2.482 186 N HA 0.135 4.875 4.740 -0.000 0.000 0.242 186 N C 0.383 175.912 175.510 0.031 0.000 1.100 186 N CA -0.236 52.764 53.050 -0.083 0.000 0.946 186 N CB 0.413 38.909 38.487 0.015 0.000 1.227 186 N HN 0.306 nan 8.380 nan 0.000 0.508 187 F N 2.142 122.145 119.950 0.088 0.000 2.502 187 F HA 0.213 4.740 4.527 -0.000 0.000 0.298 187 F C 2.091 177.918 175.800 0.046 0.000 1.111 187 F CA 0.461 58.500 58.000 0.064 0.000 1.445 187 F CB -1.012 38.026 39.000 0.064 0.000 1.081 187 F HN 0.595 nan 8.300 nan 0.000 0.558 188 G N -0.017 108.920 108.800 0.228 0.000 2.569 188 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.259 188 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.259 188 G C 0.169 175.082 174.900 0.021 0.000 1.263 188 G CA -0.064 45.099 45.100 0.105 0.000 0.928 188 G HN 0.414 nan 8.290 nan 0.000 0.572 189 T N 0.701 115.273 114.554 0.031 0.000 2.916 189 T HA 0.586 4.936 4.350 -0.000 0.000 0.303 189 T C 1.186 175.962 174.700 0.127 0.000 1.025 189 T CA 1.548 63.694 62.100 0.077 0.000 1.142 189 T CB 0.248 69.185 68.868 0.115 0.000 0.947 189 T HN 2.282 nan 8.240 nan 0.000 0.544 190 G N 3.446 112.352 108.800 0.177 0.000 3.091 190 G HA2 0.035 3.995 3.960 -0.000 0.000 0.137 190 G HA3 0.035 3.995 3.960 -0.000 0.000 0.137 190 G C 0.620 175.659 174.900 0.232 0.000 1.180 190 G CA 0.542 45.772 45.100 0.217 0.000 1.466 190 G HN 0.732 nan 8.290 nan 0.000 0.704 191 H N 1.312 120.463 119.070 0.135 0.000 2.319 191 H HA 0.353 4.909 4.556 -0.000 0.000 0.297 191 H C 1.131 176.510 175.328 0.085 0.000 1.097 191 H CA 3.054 59.115 56.048 0.022 0.000 1.285 191 H CB -0.186 29.514 29.762 -0.102 0.000 1.368 191 H HN 0.715 nan 8.280 nan 0.000 0.495 192 A N -1.324 121.456 122.820 -0.068 0.000 2.486 192 A HA 0.482 4.802 4.320 -0.000 0.000 0.277 192 A C 1.461 179.005 177.584 -0.066 0.000 1.282 192 A CA -0.072 51.887 52.037 -0.129 0.000 0.784 192 A CB 0.315 19.177 19.000 -0.230 0.000 1.350 192 A HN 0.460 nan 8.150 nan 0.000 0.454 193 S N -1.216 114.365 115.700 -0.198 0.000 2.428 193 S HA 0.273 4.743 4.470 -0.000 0.000 0.230 193 S C 0.849 175.320 174.600 -0.214 0.000 1.014 193 S CA 1.045 59.151 58.200 -0.155 0.000 0.957 193 S CB -0.172 62.917 63.200 -0.184 0.000 0.784 193 S HN 1.991 nan 8.310 nan 0.000 0.499 194 G N 2.047 110.689 108.800 -0.263 0.000 3.191 194 G HA2 0.548 4.508 3.960 -0.000 0.000 0.309 194 G HA3 0.548 4.508 3.960 -0.000 0.000 0.309 194 G C -0.617 174.181 174.900 -0.170 0.000 1.596 194 G CA -0.741 43.969 45.100 -0.650 0.000 0.955 194 G HN 0.094 nan 8.290 nan 0.000 0.508 195 M N 1.986 121.560 119.600 -0.044 0.000 2.180 195 M HA 0.451 4.931 4.480 -0.000 0.000 0.358 195 M C -0.191 176.185 176.300 0.127 0.000 1.233 195 M CA -0.517 54.843 55.300 0.101 0.000 1.114 195 M CB 1.025 33.740 32.600 0.192 0.000 1.594 195 M HN 0.197 nan 8.290 nan 0.000 0.467 196 L N 1.933 123.208 121.223 0.087 0.000 2.346 196 L HA 0.835 5.175 4.340 -0.000 0.000 0.276 196 L C 0.576 177.390 176.870 -0.093 0.000 1.006 196 L CA -0.725 54.073 54.840 -0.070 0.000 0.817 196 L CB 2.034 44.122 42.059 0.049 0.000 1.272 196 L HN 0.797 nan 8.230 nan 0.000 0.421 197 G N 2.495 110.916 108.800 -0.633 0.000 2.537 197 G HA2 0.730 4.690 3.960 -0.000 0.000 0.323 197 G HA3 0.730 4.690 3.960 -0.000 0.000 0.323 197 G C -1.476 173.199 174.900 -0.376 0.000 1.207 197 G CA -0.527 44.301 45.100 -0.454 0.000 0.976 197 G HN 0.409 nan 8.290 nan 0.000 0.487 198 L N 0.848 121.801 121.223 -0.450 0.000 2.441 198 L HA 0.604 4.943 4.340 -0.000 0.000 0.270 198 L C -0.022 176.677 176.870 -0.285 0.000 0.973 198 L CA -0.888 53.735 54.840 -0.362 0.000 0.842 198 L CB 1.641 43.431 42.059 -0.449 0.000 1.239 198 L HN 0.678 nan 8.230 nan 0.000 0.406 199 A N 4.952 127.670 122.820 -0.171 0.000 2.309 199 A HA 0.600 4.920 4.320 -0.000 0.000 0.290 199 A C -0.585 176.989 177.584 -0.016 0.000 1.206 199 A CA -0.306 51.705 52.037 -0.043 0.000 0.850 199 A CB 0.729 19.796 19.000 0.111 0.000 1.118 199 A HN 0.408 nan 8.150 nan 0.000 0.523 200 V N 5.000 124.911 119.914 -0.005 0.000 2.326 200 V HA 0.305 4.424 4.120 -0.000 0.000 0.281 200 V C 0.304 176.422 176.094 0.039 0.000 1.015 200 V CA -0.491 61.823 62.300 0.025 0.000 0.823 200 V CB 0.967 32.813 31.823 0.040 0.000 1.009 200 V HN 0.951 nan 8.190 nan 0.000 0.436 201 R N 4.407 124.924 120.500 0.029 0.000 2.357 201 R HA 0.707 5.047 4.340 -0.000 0.000 0.296 201 R C -0.747 175.569 176.300 0.027 0.000 1.052 201 R CA -0.309 55.796 56.100 0.009 0.000 0.988 201 R CB 1.082 31.384 30.300 0.004 0.000 1.025 201 R HN 0.576 nan 8.270 nan 0.000 0.469 202 L N 1.076 122.305 121.223 0.010 0.000 2.271 202 L HA 0.350 4.690 4.340 -0.000 0.000 0.265 202 L C 1.171 178.053 176.870 0.019 0.000 1.013 202 L CA -0.713 54.151 54.840 0.040 0.000 0.820 202 L CB 1.545 43.648 42.059 0.074 0.000 1.352 202 L HN 0.648 nan 8.230 nan 0.000 0.443 203 E N -0.145 120.076 120.200 0.036 0.000 2.099 203 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 203 E C 1.319 177.927 176.600 0.013 0.000 0.962 203 E CA 0.652 57.065 56.400 0.023 0.000 0.826 203 E CB 0.340 30.060 29.700 0.033 0.000 0.788 203 E HN 0.436 nan 8.360 nan 0.000 0.461 204 K N 0.654 121.068 120.400 0.023 0.000 2.418 204 K HA 0.001 4.321 4.320 -0.000 0.000 0.195 204 K C 0.769 177.366 176.600 -0.006 0.000 1.035 204 K CA 0.424 56.717 56.287 0.011 0.000 1.003 204 K CB 0.287 32.797 32.500 0.017 0.000 0.793 204 K HN 0.168 nan 8.250 nan 0.000 0.494 205 Q N -1.660 118.128 119.800 -0.019 0.000 2.482 205 Q HA 0.245 4.585 4.340 -0.000 0.000 0.286 205 Q C -2.782 173.153 176.000 -0.108 0.000 1.007 205 Q CA -1.963 53.800 55.803 -0.068 0.000 0.801 205 Q CB 1.643 30.332 28.738 -0.081 0.000 1.455 205 Q HN -0.283 nan 8.270 nan 0.000 0.398 206 P HA -0.062 nan 4.420 nan 0.000 0.215 206 P C 0.424 177.614 177.300 -0.184 0.000 1.157 206 P CA 2.320 65.332 63.100 -0.146 0.000 0.868 206 P CB -0.011 31.596 31.700 -0.155 0.000 0.788 207 G N -2.744 105.843 108.800 -0.356 0.000 2.270 207 G HA2 0.143 4.103 3.960 -0.000 0.000 0.268 207 G HA3 0.143 4.103 3.960 -0.000 0.000 0.268 207 G C -1.603 172.847 174.900 -0.750 0.000 1.312 207 G CA -0.953 43.884 45.100 -0.438 0.000 1.050 207 G HN 0.042 nan 8.290 nan 0.000 0.474 208 F N -0.703 119.162 119.950 -0.142 0.000 2.588 208 F HA 0.752 5.279 4.527 -0.000 0.000 0.314 208 F C -0.143 175.539 175.800 -0.196 0.000 1.069 208 F CA -0.859 57.014 58.000 -0.210 0.000 0.931 208 F CB 2.267 41.088 39.000 -0.298 0.000 1.260 208 F HN 0.474 nan 8.300 nan 0.000 0.465 209 L N 4.014 125.216 121.223 -0.035 0.000 2.294 209 L HA 0.559 4.899 4.340 -0.000 0.000 0.283 209 L C -1.265 175.470 176.870 -0.226 0.000 1.015 209 L CA -0.406 54.371 54.840 -0.104 0.000 0.831 209 L CB 0.739 42.774 42.059 -0.040 0.000 1.217 209 L HN 0.465 nan 8.230 nan 0.000 0.420 210 L N 6.165 127.173 121.223 -0.358 0.000 2.281 210 L HA 0.358 4.698 4.340 -0.000 0.000 0.285 210 L C 0.966 177.660 176.870 -0.293 0.000 1.074 210 L CA -0.460 54.064 54.840 -0.527 0.000 0.817 210 L CB 1.187 42.633 42.059 -1.022 0.000 1.168 210 L HN 0.649 nan 8.230 nan 0.000 0.434 211 V N -0.795 119.100 119.914 -0.030 0.000 3.548 211 V HA 0.170 4.290 4.120 -0.000 0.000 0.279 211 V C 1.089 177.355 176.094 0.288 0.000 1.446 211 V CA 0.522 62.954 62.300 0.220 0.000 1.023 211 V CB 0.640 32.510 31.823 0.078 0.000 0.820 211 V HN 0.962 nan 8.190 nan 0.000 0.438 212 S N 1.883 117.765 115.700 0.303 0.000 3.711 212 S HA -0.366 4.104 4.470 -0.000 0.000 0.625 212 S C 0.787 175.441 174.600 0.090 0.000 2.458 212 S CA 2.017 60.365 58.200 0.247 0.000 4.059 212 S CB -1.630 61.704 63.200 0.222 0.000 0.257 212 S HN 0.750 nan 8.310 nan 0.000 0.974 213 D N 1.639 121.969 120.400 -0.117 0.000 2.363 213 D HA 0.384 5.024 4.640 -0.000 0.000 0.226 213 D C 1.532 177.635 176.300 -0.328 0.000 1.020 213 D CA 0.923 54.717 54.000 -0.343 0.000 0.892 213 D CB -0.712 39.547 40.800 -0.901 0.000 0.900 213 D HN 0.655 nan 8.370 nan 0.000 0.531 214 A N -0.532 122.241 122.820 -0.078 0.000 2.121 214 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 214 A C 1.060 178.660 177.584 0.026 0.000 1.154 214 A CA 0.309 52.342 52.037 -0.006 0.000 0.679 214 A CB 0.053 19.023 19.000 -0.050 0.000 0.795 214 A HN 0.352 nan 8.150 nan 0.000 0.458 215 C N -1.382 117.966 119.300 0.081 0.000 2.982 215 C HA 0.523 4.983 4.460 -0.000 0.000 0.372 215 C C 0.669 175.814 174.990 0.259 0.000 1.061 215 C CA -1.117 58.010 59.018 0.182 0.000 1.309 215 C CB -1.026 26.861 27.740 0.244 0.000 1.766 215 C HN 0.483 nan 8.230 nan 0.000 0.504 216 Y N 2.957 123.356 120.300 0.164 0.000 2.145 216 Y HA 0.051 4.601 4.550 -0.000 0.000 0.286 216 Y C 1.964 177.923 175.900 0.099 0.000 1.145 216 Y CA 2.121 60.316 58.100 0.159 0.000 1.148 216 Y CB -0.242 38.321 38.460 0.171 0.000 0.981 216 Y HN 0.787 nan 8.280 nan 0.000 0.507 217 T N -5.282 109.306 114.554 0.056 0.000 2.843 217 T HA 0.666 5.016 4.350 -0.000 0.000 0.302 217 T C 0.951 175.136 174.700 -0.859 0.000 1.232 217 T CA -0.444 61.498 62.100 -0.264 0.000 1.009 217 T CB 1.428 70.275 68.868 -0.035 0.000 1.254 217 T HN 0.016 nan 8.240 nan 0.000 0.504 218 A N 0.919 123.162 122.820 -0.961 0.000 1.986 218 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 218 A C 2.457 179.922 177.584 -0.198 0.000 1.171 218 A CA 2.783 54.423 52.037 -0.661 0.000 0.640 218 A CB -1.689 17.248 19.000 -0.105 0.000 0.811 218 A HN 1.333 nan 8.150 nan 0.000 0.451 219 T N -1.277 113.209 114.554 -0.114 0.000 2.951 219 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 219 T C 1.595 176.302 174.700 0.012 0.000 1.073 219 T CA 1.458 63.547 62.100 -0.018 0.000 1.134 219 T CB -0.638 68.240 68.868 0.015 0.000 0.884 219 T HN 0.557 nan 8.240 nan 0.000 0.479 220 N N -0.151 118.554 118.700 0.008 0.000 2.216 220 N HA -0.067 4.673 4.740 -0.000 0.000 0.183 220 N C 1.564 177.134 175.510 0.101 0.000 1.017 220 N CA 1.135 54.242 53.050 0.095 0.000 0.861 220 N CB -0.399 38.193 38.487 0.175 0.000 0.986 220 N HN 0.432 nan 8.380 nan 0.000 0.428 221 Y N 1.693 121.913 120.300 -0.134 0.000 2.145 221 Y HA -0.078 4.472 4.550 -0.000 0.000 0.286 221 Y C 1.750 177.643 175.900 -0.012 0.000 1.145 221 Y CA 1.271 59.337 58.100 -0.056 0.000 1.148 221 Y CB -0.645 37.791 38.460 -0.039 0.000 0.981 221 Y HN 0.209 nan 8.280 nan 0.000 0.507 222 G N 0.029 108.829 108.800 -0.001 0.000 2.552 222 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.265 222 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.265 222 G C -2.212 172.609 174.900 -0.132 0.000 1.234 222 G CA -0.349 44.712 45.100 -0.065 0.000 0.944 222 G HN 0.405 nan 8.290 nan 0.000 0.568 223 P HA 0.380 nan 4.420 nan 0.000 0.272 223 P C -2.119 175.160 177.300 -0.036 0.000 1.223 223 P CA -0.617 62.430 63.100 -0.089 0.000 0.784 223 P CB 0.151 31.802 31.700 -0.081 0.000 0.923 224 P HA 0.328 nan 4.420 nan 0.000 0.281 224 P C -0.728 176.557 177.300 -0.025 0.000 1.249 224 P CA -0.594 62.489 63.100 -0.029 0.000 0.810 224 P CB 0.721 32.416 31.700 -0.009 0.000 1.008 225 A N 3.460 126.258 122.820 -0.037 0.000 2.511 225 A HA 0.268 4.588 4.320 -0.000 0.000 0.242 225 A C 0.244 177.853 177.584 0.042 0.000 1.069 225 A CA -0.104 51.926 52.037 -0.012 0.000 0.763 225 A CB -0.218 18.760 19.000 -0.036 0.000 1.001 225 A HN 0.534 nan 8.150 nan 0.000 0.498 226 R N 2.186 122.734 120.500 0.081 0.000 2.513 226 R HA 0.357 4.697 4.340 -0.000 0.000 0.301 226 R C -0.698 175.705 176.300 0.172 0.000 0.968 226 R CA -0.711 55.452 56.100 0.105 0.000 0.872 226 R CB 2.128 32.476 30.300 0.080 0.000 1.177 226 R HN 0.804 nan 8.270 nan 0.000 0.444 227 R N 1.212 121.813 120.500 0.169 0.000 2.590 227 R HA 0.205 4.545 4.340 -0.000 0.000 0.274 227 R C 0.327 176.645 176.300 0.030 0.000 1.061 227 R CA 0.018 56.206 56.100 0.146 0.000 1.081 227 R CB 0.681 31.015 30.300 0.058 0.000 0.984 227 R HN 0.632 nan 8.270 nan 0.000 0.448 228 A N 1.900 124.646 122.820 -0.124 0.000 2.327 228 A HA 0.422 4.742 4.320 -0.000 0.000 0.255 228 A C 0.599 178.174 177.584 -0.015 0.000 1.099 228 A CA 0.067 52.097 52.037 -0.013 0.000 0.801 228 A CB 0.212 19.128 19.000 -0.140 0.000 1.062 228 A HN 0.770 nan 8.150 nan 0.000 0.496 229 G N -1.820 107.062 108.800 0.136 0.000 2.621 229 G HA2 0.536 4.496 3.960 -0.000 0.000 0.271 229 G HA3 0.536 4.496 3.960 -0.000 0.000 0.271 229 G C 0.511 175.513 174.900 0.170 0.000 1.236 229 G CA 0.275 45.457 45.100 0.136 0.000 0.958 229 G HN 2.313 nan 8.290 nan 0.000 0.512 230 V N -3.045 116.970 119.914 0.168 0.000 5.578 230 V HA -0.194 3.926 4.120 -0.000 0.000 0.275 230 V C -0.158 175.964 176.094 0.048 0.000 0.642 230 V CA 0.671 63.054 62.300 0.138 0.000 0.613 230 V CB -2.623 29.312 31.823 0.187 0.000 0.301 230 V HN 0.513 nan 8.190 nan 0.000 0.782 231 L N 1.210 122.424 121.223 -0.016 0.000 2.307 231 L HA 0.508 4.848 4.340 -0.000 0.000 0.282 231 L C 1.809 178.680 176.870 0.001 0.000 1.051 231 L CA -0.098 54.700 54.840 -0.069 0.000 0.804 231 L CB 1.255 43.197 42.059 -0.196 0.000 1.197 231 L HN 0.543 nan 8.230 nan 0.000 0.431 232 H N 1.943 120.971 119.070 -0.071 0.000 2.299 232 H HA -0.089 4.467 4.556 -0.000 0.000 0.302 232 H C -0.153 175.182 175.328 0.012 0.000 1.078 232 H CA 1.370 57.411 56.048 -0.012 0.000 1.323 232 H CB 0.700 30.461 29.762 -0.001 0.000 1.381 232 H HN 0.617 nan 8.280 nan 0.000 0.498 233 D N 0.233 120.575 120.400 -0.097 0.000 2.420 233 D HA 0.073 4.713 4.640 -0.000 0.000 0.255 233 D C 0.964 177.284 176.300 0.033 0.000 1.185 233 D CA -0.042 53.891 54.000 -0.111 0.000 0.904 233 D CB 1.335 42.098 40.800 -0.062 0.000 1.102 233 D HN 0.395 nan 8.370 nan 0.000 0.534 234 T N 1.288 115.852 114.554 0.017 0.000 2.821 234 T HA -0.110 4.239 4.350 -0.000 0.000 0.267 234 T C 2.062 176.844 174.700 0.137 0.000 1.046 234 T CA 0.407 62.559 62.100 0.088 0.000 1.139 234 T CB 0.082 68.973 68.868 0.039 0.000 0.871 234 T HN 0.327 nan 8.240 nan 0.000 0.454 235 I N 2.557 123.168 120.570 0.068 0.000 2.179 235 I HA -0.010 4.159 4.170 -0.000 0.000 0.242 235 I C 3.020 179.173 176.117 0.059 0.000 1.088 235 I CA 1.543 62.876 61.300 0.054 0.000 1.357 235 I CB -1.957 36.058 38.000 0.025 0.000 1.051 235 I HN 0.440 nan 8.210 nan 0.000 0.409 236 G N -0.229 108.610 108.800 0.065 0.000 2.440 236 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.218 236 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.218 236 G C 1.812 176.762 174.900 0.084 0.000 1.154 236 G CA 0.927 46.068 45.100 0.069 0.000 0.767 236 G HN 0.419 nan 8.290 nan 0.000 0.552 237 Y N 1.766 122.072 120.300 0.011 0.000 2.097 237 Y HA -0.188 4.361 4.550 -0.000 0.000 0.282 237 Y C 2.499 178.396 175.900 -0.006 0.000 1.152 237 Y CA 2.220 60.322 58.100 0.004 0.000 1.136 237 Y CB -0.077 38.389 38.460 0.010 0.000 0.975 237 Y HN 0.188 nan 8.280 nan 0.000 0.498 238 D N -0.079 120.296 120.400 -0.041 0.000 2.097 238 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 238 D C 2.237 178.447 176.300 -0.150 0.000 0.989 238 D CA 1.463 55.382 54.000 -0.134 0.000 0.827 238 D CB -0.317 40.491 40.800 0.013 0.000 0.966 238 D HN 0.429 nan 8.370 nan 0.000 0.456 239 R N 0.125 120.581 120.500 -0.073 0.000 2.120 239 R HA -0.040 4.299 4.340 -0.000 0.000 0.234 239 R C 2.211 178.474 176.300 -0.061 0.000 1.123 239 R CA 1.125 57.197 56.100 -0.046 0.000 0.975 239 R CB -0.534 29.757 30.300 -0.014 0.000 0.866 239 R HN 0.164 nan 8.270 nan 0.000 0.446 240 T N 0.947 115.429 114.554 -0.119 0.000 2.777 240 T HA -0.069 4.280 4.350 -0.000 0.000 0.266 240 T C 2.054 176.594 174.700 -0.267 0.000 1.040 240 T CA 1.120 63.113 62.100 -0.177 0.000 1.141 240 T CB -0.110 68.633 68.868 -0.208 0.000 0.868 240 T HN -0.013 nan 8.240 nan 0.000 0.444 241 V N 1.578 121.293 119.914 -0.331 0.000 2.343 241 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 241 V C 2.687 178.722 176.094 -0.099 0.000 1.051 241 V CA 1.823 63.976 62.300 -0.245 0.000 1.036 241 V CB -0.779 30.845 31.823 -0.331 0.000 0.654 241 V HN 0.436 nan 8.190 nan 0.000 0.451 242 S N -1.418 114.228 115.700 -0.091 0.000 2.382 242 S HA -0.235 4.235 4.470 -0.000 0.000 0.228 242 S C 1.945 176.565 174.600 0.033 0.000 1.027 242 S CA 1.531 59.711 58.200 -0.033 0.000 0.991 242 S CB -0.509 62.677 63.200 -0.023 0.000 0.823 242 S HN 0.772 nan 8.310 nan 0.000 0.469 243 H N 0.972 120.009 119.070 -0.054 0.000 2.357 243 H HA 0.037 4.593 4.556 -0.000 0.000 0.301 243 H C 2.072 177.422 175.328 0.036 0.000 1.082 243 H CA 1.351 57.400 56.048 0.002 0.000 1.342 243 H CB -0.199 29.560 29.762 -0.005 0.000 1.389 243 H HN 0.336 nan 8.280 nan 0.000 0.511 244 I N 0.656 121.103 120.570 -0.205 0.000 2.163 244 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 244 I C 3.037 179.169 176.117 0.025 0.000 1.085 244 I CA 1.402 62.584 61.300 -0.196 0.000 1.347 244 I CB -0.318 37.552 38.000 -0.216 0.000 1.044 244 I HN 0.242 nan 8.210 nan 0.000 0.408 245 R N 0.506 121.076 120.500 0.116 0.000 2.080 245 R HA -0.249 4.091 4.340 -0.000 0.000 0.236 245 R C 2.475 178.817 176.300 0.070 0.000 1.137 245 R CA 1.757 57.953 56.100 0.159 0.000 0.943 245 R CB -0.340 29.963 30.300 0.005 0.000 0.846 245 R HN 0.302 nan 8.270 nan 0.000 0.431 246 Q N -0.144 119.673 119.800 0.029 0.000 2.050 246 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 246 Q C 1.855 177.853 176.000 -0.003 0.000 0.980 246 Q CA 1.934 57.747 55.803 0.018 0.000 0.840 246 Q CB -0.577 28.190 28.738 0.049 0.000 0.898 246 Q HN 0.507 nan 8.270 nan 0.000 0.424 247 Y N 0.604 120.815 120.300 -0.149 0.000 2.097 247 Y HA -0.267 4.283 4.550 -0.000 0.000 0.282 247 Y C 2.241 178.088 175.900 -0.089 0.000 1.152 247 Y CA 2.525 60.532 58.100 -0.155 0.000 1.136 247 Y CB -0.527 37.750 38.460 -0.306 0.000 0.975 247 Y HN 0.214 nan 8.280 nan 0.000 0.498 248 A N -0.127 122.769 122.820 0.127 0.000 1.872 248 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 248 A C 2.090 179.659 177.584 -0.024 0.000 1.187 248 A CA 1.701 53.778 52.037 0.065 0.000 0.614 248 A CB -0.720 18.318 19.000 0.063 0.000 0.826 248 A HN 0.606 nan 8.150 nan 0.000 0.442 249 E N 0.347 120.546 120.200 -0.001 0.000 2.077 249 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 249 E C 2.243 178.808 176.600 -0.059 0.000 0.989 249 E CA 1.516 57.906 56.400 -0.016 0.000 0.800 249 E CB -0.200 29.504 29.700 0.006 0.000 0.746 249 E HN 0.772 nan 8.360 nan 0.000 0.452 250 S N 0.176 115.822 115.700 -0.090 0.000 2.507 250 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 250 S C 1.711 176.226 174.600 -0.143 0.000 0.988 250 S CA 0.616 58.749 58.200 -0.112 0.000 0.944 250 S CB 0.098 63.224 63.200 -0.124 0.000 0.762 250 S HN 0.092 nan 8.310 nan 0.000 0.526 251 R N 0.033 120.432 120.500 -0.168 0.000 2.476 251 R HA 0.310 4.650 4.340 -0.000 0.000 0.276 251 R C -0.113 176.113 176.300 -0.124 0.000 0.941 251 R CA 0.403 56.402 56.100 -0.168 0.000 1.088 251 R CB 0.372 30.523 30.300 -0.248 0.000 1.216 251 R HN 0.333 nan 8.270 nan 0.000 0.533 252 S N 0.673 116.311 115.700 -0.103 0.000 3.587 252 S HA -0.154 4.316 4.470 -0.000 0.000 0.337 252 S C -0.029 174.492 174.600 -0.132 0.000 1.119 252 S CA 0.517 58.658 58.200 -0.098 0.000 0.976 252 S CB -1.386 61.759 63.200 -0.091 0.000 0.922 252 S HN 0.289 nan 8.310 nan 0.000 0.503 253 L N 1.069 122.216 121.223 -0.126 0.000 2.357 253 L HA 0.396 4.736 4.340 -0.000 0.000 0.273 253 L C 0.860 177.625 176.870 -0.176 0.000 1.080 253 L CA -0.453 54.285 54.840 -0.171 0.000 0.803 253 L CB 0.869 42.872 42.059 -0.093 0.000 1.174 253 L HN 0.041 nan 8.230 nan 0.000 0.443 254 T N 2.025 116.410 114.554 -0.281 0.000 2.761 254 T HA 0.229 4.579 4.350 -0.000 0.000 0.296 254 T C 0.120 174.716 174.700 -0.172 0.000 0.934 254 T CA -0.442 61.534 62.100 -0.207 0.000 1.091 254 T CB 1.014 69.746 68.868 -0.227 0.000 0.896 254 T HN 0.205 nan 8.240 nan 0.000 0.515 255 V N 5.509 125.240 119.914 -0.304 0.000 2.470 255 V HA 0.138 4.258 4.120 -0.000 0.000 0.276 255 V C -0.011 175.626 176.094 -0.761 0.000 1.040 255 V CA -0.582 61.400 62.300 -0.530 0.000 1.008 255 V CB 0.420 31.767 31.823 -0.793 0.000 0.990 255 V HN 0.560 nan 8.190 nan 0.000 0.477 256 L N 6.782 127.670 121.223 -0.558 0.000 2.265 256 L HA 0.529 4.869 4.340 -0.000 0.000 0.289 256 L C -0.096 176.514 176.870 -0.434 0.000 1.033 256 L CA -0.117 54.424 54.840 -0.498 0.000 0.814 256 L CB 0.619 42.426 42.059 -0.420 0.000 1.203 256 L HN 0.388 nan 8.230 nan 0.000 0.423 257 F N 0.806 120.748 119.950 -0.013 0.000 2.378 257 F HA 0.400 4.926 4.527 -0.000 0.000 0.319 257 F C 1.685 177.526 175.800 0.069 0.000 1.155 257 F CA -0.002 58.011 58.000 0.021 0.000 1.157 257 F CB 0.273 39.303 39.000 0.049 0.000 1.252 257 F HN 0.592 nan 8.300 nan 0.000 0.550 258 G N -0.642 108.333 108.800 0.292 0.000 2.421 258 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 258 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 258 G C 0.465 175.197 174.900 -0.280 0.000 1.171 258 G CA 0.770 45.898 45.100 0.047 0.000 0.775 258 G HN 0.626 nan 8.290 nan 0.000 0.543 259 H N -0.361 118.869 119.070 0.268 0.000 2.946 259 H HA 0.187 4.742 4.556 -0.000 0.000 0.217 259 H C -1.450 173.942 175.328 0.107 0.000 1.393 259 H CA -0.669 55.441 56.048 0.103 0.000 1.306 259 H CB 0.379 30.130 29.762 -0.018 0.000 2.062 259 H HN 0.257 nan 8.280 nan 0.000 0.520 260 D N 1.603 122.155 120.400 0.253 0.000 2.427 260 D HA 0.091 4.730 4.640 -0.000 0.000 0.226 260 D C 1.318 177.764 176.300 0.245 0.000 1.076 260 D CA -0.364 53.780 54.000 0.241 0.000 0.849 260 D CB 1.323 42.320 40.800 0.328 0.000 1.052 260 D HN 0.321 nan 8.370 nan 0.000 0.515 261 R N 3.211 123.822 120.500 0.185 0.000 2.091 261 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 261 R C 1.351 177.780 176.300 0.216 0.000 1.136 261 R CA 1.416 57.632 56.100 0.193 0.000 0.959 261 R CB 0.288 30.664 30.300 0.125 0.000 0.856 261 R HN 0.521 nan 8.270 nan 0.000 0.437 262 E N -0.068 120.239 120.200 0.179 0.000 2.072 262 E HA -0.228 4.122 4.350 -0.000 0.000 0.190 262 E C 2.056 178.766 176.600 0.184 0.000 0.982 262 E CA 0.987 57.481 56.400 0.157 0.000 0.803 262 E CB -0.038 29.738 29.700 0.126 0.000 0.755 262 E HN 0.440 nan 8.360 nan 0.000 0.453 263 Q N 0.230 120.171 119.800 0.236 0.000 2.050 263 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 263 Q C 2.052 178.203 176.000 0.251 0.000 0.980 263 Q CA 1.334 57.286 55.803 0.248 0.000 0.840 263 Q CB -0.176 28.756 28.738 0.324 0.000 0.898 263 Q HN 0.186 nan 8.270 nan 0.000 0.424 264 F N 0.762 120.798 119.950 0.142 0.000 2.126 264 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 264 F C 2.119 177.981 175.800 0.103 0.000 1.096 264 F CA 1.464 59.539 58.000 0.126 0.000 1.255 264 F CB -0.666 38.411 39.000 0.130 0.000 0.997 264 F HN 0.192 nan 8.300 nan 0.000 0.479 265 A N -0.512 122.395 122.820 0.145 0.000 1.940 265 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 265 A C 2.329 179.907 177.584 -0.009 0.000 1.176 265 A CA 2.213 54.275 52.037 0.041 0.000 0.631 265 A CB -1.341 17.714 19.000 0.091 0.000 0.814 265 A HN 0.498 nan 8.150 nan 0.000 0.446 266 S N -0.921 114.799 115.700 0.033 0.000 2.489 266 S HA 0.198 4.668 4.470 -0.000 0.000 0.228 266 S C 0.653 175.274 174.600 0.035 0.000 0.995 266 S CA -0.137 58.088 58.200 0.041 0.000 0.934 266 S CB -0.581 62.666 63.200 0.080 0.000 0.771 266 S HN 0.376 nan 8.310 nan 0.000 0.522 267 L N 2.130 123.341 121.223 -0.020 0.000 2.397 267 L HA 0.422 4.762 4.340 -0.000 0.000 0.271 267 L C 0.246 177.110 176.870 -0.011 0.000 1.148 267 L CA -0.879 53.974 54.840 0.021 0.000 0.825 267 L CB 0.723 42.735 42.059 -0.079 0.000 1.117 267 L HN 0.330 nan 8.230 nan 0.000 0.456 268 I N 2.388 123.025 120.570 0.111 0.000 2.416 268 I HA 0.195 4.365 4.170 -0.000 0.000 0.288 268 I C -0.074 176.041 176.117 -0.004 0.000 1.051 268 I CA -0.015 61.263 61.300 -0.038 0.000 1.375 268 I CB 0.332 38.213 38.000 -0.198 0.000 1.407 268 I HN 0.348 nan 8.210 nan 0.000 0.516 269 K N 4.489 124.860 120.400 -0.047 0.000 2.090 269 K HA 0.249 4.569 4.320 -0.000 0.000 0.250 269 K C 1.299 177.949 176.600 0.084 0.000 1.004 269 K CA 0.219 56.502 56.287 -0.006 0.000 0.919 269 K CB 1.073 33.545 32.500 -0.047 0.000 1.045 269 K HN 0.812 nan 8.250 nan 0.000 0.471 270 S N -0.349 115.446 115.700 0.158 0.000 2.420 270 S HA -0.181 4.288 4.470 -0.000 0.000 0.237 270 S C 1.546 176.264 174.600 0.197 0.000 1.023 270 S CA 1.978 60.344 58.200 0.275 0.000 0.991 270 S CB -0.827 62.516 63.200 0.238 0.000 0.792 270 S HN 0.704 nan 8.310 nan 0.000 0.488 271 T N -1.550 113.067 114.554 0.105 0.000 3.085 271 T HA 0.109 4.459 4.350 -0.000 0.000 0.263 271 T C 0.737 175.475 174.700 0.064 0.000 1.127 271 T CA 0.865 63.009 62.100 0.073 0.000 1.103 271 T CB -0.145 68.747 68.868 0.041 0.000 0.921 271 T HN 0.366 nan 8.240 nan 0.000 0.510 272 D N 0.384 120.817 120.400 0.055 0.000 2.473 272 D HA 0.397 5.037 4.640 -0.000 0.000 0.230 272 D C 1.149 177.446 176.300 -0.006 0.000 1.097 272 D CA 0.632 54.639 54.000 0.012 0.000 0.861 272 D CB 1.147 41.930 40.800 -0.029 0.000 1.114 272 D HN 0.589 nan 8.370 nan 0.000 0.500 273 G N 0.105 108.927 108.800 0.035 0.000 2.344 273 G HA2 0.394 4.354 3.960 -0.000 0.000 0.282 273 G HA3 0.394 4.354 3.960 -0.000 0.000 0.282 273 G C -1.780 173.096 174.900 -0.039 0.000 1.281 273 G CA -0.536 44.533 45.100 -0.051 0.000 0.877 273 G HN 0.092 nan 8.290 nan 0.000 0.494 274 F N -2.351 117.375 119.950 -0.373 0.000 2.745 274 F HA 0.842 5.369 4.527 -0.000 0.000 0.316 274 F C -1.828 173.663 175.800 -0.516 0.000 1.155 274 F CA -2.019 55.639 58.000 -0.572 0.000 0.937 274 F CB 0.990 39.247 39.000 -1.238 0.000 1.361 274 F HN 0.524 nan 8.300 nan 0.000 0.472 275 Y N 0.735 121.009 120.300 -0.044 0.000 2.387 275 Y HA 0.601 5.151 4.550 -0.000 0.000 0.336 275 Y C 0.019 176.010 175.900 0.151 0.000 1.067 275 Y CA -0.662 57.463 58.100 0.042 0.000 1.114 275 Y CB 1.725 40.290 38.460 0.176 0.000 1.208 275 Y HN 0.744 nan 8.280 nan 0.000 0.458 276 E N 0.000 120.348 120.200 0.247 0.000 2.725 276 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 276 E CA 0.000 56.522 56.400 0.204 0.000 0.976 276 E CB 0.000 29.839 29.700 0.231 0.000 0.812 276 E HN 0.000 nan 8.360 nan 0.000 0.440