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_D 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 G N 1.464 110.280 108.800 0.026 0.000 2.395 2 G HA2 0.550 4.510 3.960 0.000 0.000 0.283 2 G HA3 0.550 4.510 3.960 0.000 0.000 0.283 2 G C 0.020 174.943 174.900 0.038 0.000 1.178 2 G CA -0.241 44.879 45.100 0.034 0.000 0.837 2 G HN 0.499 nan 8.290 nan 0.000 0.518 3 N N 0.669 119.396 118.700 0.045 0.000 2.525 3 N HA 0.216 4.957 4.740 0.000 0.000 0.271 3 N C -0.218 175.328 175.510 0.059 0.000 1.194 3 N CA 0.251 53.332 53.050 0.051 0.000 0.964 3 N CB 1.398 39.919 38.487 0.058 0.000 1.126 3 N HN 0.410 nan 8.380 nan 0.000 0.452 4 K N 1.317 121.734 120.400 0.029 0.000 2.413 4 K HA 0.362 4.682 4.320 0.000 0.000 0.257 4 K C -0.902 175.687 176.600 -0.018 0.000 0.946 4 K CA -0.700 55.556 56.287 -0.052 0.000 0.823 4 K CB 1.960 34.261 32.500 -0.331 0.000 1.109 4 K HN 0.222 nan 8.250 nan 0.000 0.427 5 L N 5.097 126.327 121.223 0.011 0.000 2.272 5 L HA 0.493 4.833 4.340 0.000 0.000 0.289 5 L C -1.493 175.369 176.870 -0.014 0.000 1.032 5 L CA -0.346 54.548 54.840 0.091 0.000 0.810 5 L CB 0.215 42.349 42.059 0.125 0.000 1.205 5 L HN 0.537 nan 8.230 nan 0.000 0.422 6 F N 4.258 124.336 119.950 0.214 0.000 2.436 6 F HA 0.408 4.935 4.527 0.000 0.000 0.340 6 F C 0.403 176.304 175.800 0.168 0.000 1.113 6 F CA -0.718 57.404 58.000 0.205 0.000 1.022 6 F CB 1.831 40.906 39.000 0.125 0.000 1.128 6 F HN 0.091 nan 8.300 nan 0.000 0.466 7 V N 5.272 125.366 119.914 0.300 0.000 2.406 7 V HA 0.258 4.379 4.120 0.000 0.000 0.272 7 V C -0.377 175.777 176.094 0.100 0.000 1.043 7 V CA -0.557 61.830 62.300 0.145 0.000 0.915 7 V CB 0.968 32.877 31.823 0.143 0.000 0.988 7 V HN 0.363 nan 8.190 nan 0.000 0.466 8 L N 4.561 125.776 121.223 -0.014 0.000 2.265 8 L HA 0.440 4.780 4.340 0.000 0.000 0.289 8 L C 0.115 177.061 176.870 0.127 0.000 1.033 8 L CA -0.266 54.596 54.840 0.036 0.000 0.814 8 L CB 1.105 43.150 42.059 -0.024 0.000 1.203 8 L HN 0.591 nan 8.230 nan 0.000 0.423 9 D N 4.323 124.850 120.400 0.212 0.000 2.352 9 D HA 0.146 4.786 4.640 0.000 0.000 0.245 9 D C 0.266 176.643 176.300 0.129 0.000 1.224 9 D CA 0.074 54.260 54.000 0.310 0.000 0.879 9 D CB 0.625 41.596 40.800 0.285 0.000 1.057 9 D HN 0.456 nan 8.370 nan 0.000 0.491 10 L N 3.563 124.821 121.223 0.060 0.000 3.017 10 L HA 0.416 4.756 4.340 0.000 0.000 0.255 10 L C 1.320 178.286 176.870 0.159 0.000 1.247 10 L CA -0.287 54.590 54.840 0.062 0.000 1.038 10 L CB -0.263 41.796 42.059 0.000 0.000 1.380 10 L HN 0.649 nan 8.230 nan 0.000 0.548 11 G N 0.838 109.703 108.800 0.110 0.000 2.445 11 G HA2 -0.143 3.817 3.960 0.000 0.000 0.212 11 G HA3 -0.143 3.817 3.960 0.000 0.000 0.212 11 G C -0.686 174.186 174.900 -0.046 0.000 1.217 11 G CA -0.648 44.476 45.100 0.039 0.000 1.002 11 G HN 0.282 nan 8.290 nan 0.000 0.574 12 E N -1.147 118.918 120.200 -0.224 0.000 2.413 12 E HA 0.661 5.011 4.350 0.000 0.000 0.277 12 E C -0.975 175.523 176.600 -0.171 0.000 0.958 12 E CA -0.785 55.524 56.400 -0.152 0.000 0.779 12 E CB 2.489 32.102 29.700 -0.145 0.000 1.278 12 E HN 0.554 nan 8.360 nan 0.000 0.456 13 I N 1.165 121.698 120.570 -0.061 0.000 2.530 13 I HA 0.430 4.600 4.170 0.000 0.000 0.297 13 I C -0.431 175.666 176.117 -0.034 0.000 1.011 13 I CA -0.727 60.566 61.300 -0.010 0.000 1.107 13 I CB 1.905 39.926 38.000 0.035 0.000 1.285 13 I HN 0.217 nan 8.210 nan 0.000 0.436 14 R N 5.178 125.674 120.500 -0.006 0.000 2.295 14 R HA 0.782 5.122 4.340 0.000 0.000 0.324 14 R C -1.721 174.594 176.300 0.025 0.000 0.968 14 R CA -0.377 55.723 56.100 0.000 0.000 0.837 14 R CB 1.524 31.823 30.300 -0.001 0.000 1.133 14 R HN 0.516 nan 8.270 nan 0.000 0.450 15 V N 3.332 123.265 119.914 0.032 0.000 3.120 15 V HA 0.194 4.314 4.120 0.000 0.000 0.303 15 V C -1.413 174.754 176.094 0.122 0.000 1.238 15 V CA -0.973 61.375 62.300 0.080 0.000 1.008 15 V CB 2.207 34.050 31.823 0.034 0.000 1.064 15 V HN 0.898 nan 8.190 nan 0.000 0.434 16 D N 3.159 123.690 120.400 0.218 0.000 2.487 16 D HA 0.002 4.643 4.640 0.000 0.000 0.243 16 D C 1.068 177.431 176.300 0.104 0.000 1.154 16 D CA 0.935 55.014 54.000 0.131 0.000 0.876 16 D CB 1.522 42.361 40.800 0.065 0.000 1.161 16 D HN 0.807 nan 8.370 nan 0.000 0.478 17 E N 3.293 123.515 120.200 0.036 0.000 2.171 17 E HA -0.250 4.101 4.350 0.000 0.000 0.197 17 E C 1.159 177.769 176.600 0.017 0.000 0.997 17 E CA 1.003 57.422 56.400 0.032 0.000 0.810 17 E CB 0.060 29.771 29.700 0.019 0.000 0.738 17 E HN 0.575 nan 8.360 nan 0.000 0.467 18 N N -1.015 117.639 118.700 -0.076 0.000 2.443 18 N HA -0.136 4.604 4.740 0.000 0.000 0.184 18 N C 1.059 176.477 175.510 -0.153 0.000 1.037 18 N CA 0.556 53.522 53.050 -0.141 0.000 0.896 18 N CB -0.042 38.297 38.487 -0.246 0.000 0.959 18 N HN 0.144 nan 8.380 nan 0.000 0.442 19 F N 0.297 120.281 119.950 0.056 0.000 2.367 19 F HA 0.016 4.544 4.527 0.001 0.000 0.298 19 F C 1.822 177.727 175.800 0.175 0.000 1.094 19 F CA 0.428 58.481 58.000 0.089 0.000 1.409 19 F CB 0.060 39.093 39.000 0.055 0.000 1.064 19 F HN 0.066 nan 8.300 nan 0.000 0.528 20 I N -0.520 120.217 120.570 0.278 0.000 2.556 20 I HA 0.047 4.217 4.170 0.000 0.000 0.251 20 I C 0.484 176.787 176.117 0.310 0.000 1.105 20 I CA 0.890 62.355 61.300 0.274 0.000 1.436 20 I CB -0.522 37.509 38.000 0.052 0.000 1.139 20 I HN -0.162 nan 8.210 nan 0.000 0.438 21 I N 1.007 121.680 120.570 0.172 0.000 2.448 21 I HA 0.380 4.550 4.170 0.000 0.000 0.281 21 I C 0.188 176.355 176.117 0.083 0.000 1.027 21 I CA -0.454 60.923 61.300 0.128 0.000 1.111 21 I CB 1.596 39.655 38.000 0.099 0.000 1.236 21 I HN -0.056 nan 8.210 nan 0.000 0.452 22 A N 4.444 127.305 122.820 0.067 0.000 2.511 22 A HA 0.232 4.552 4.320 0.000 0.000 0.242 22 A C 0.837 178.442 177.584 0.035 0.000 1.069 22 A CA 0.175 52.229 52.037 0.030 0.000 0.763 22 A CB -0.438 18.565 19.000 0.006 0.000 1.001 22 A HN 0.974 nan 8.150 nan 0.000 0.498 23 N N 0.540 119.257 118.700 0.029 0.000 2.708 23 N HA -0.259 4.481 4.740 0.000 0.000 0.249 23 N C 0.992 176.626 175.510 0.207 0.000 1.097 23 N CA 0.787 53.897 53.050 0.101 0.000 0.710 23 N CB -1.298 37.188 38.487 -0.001 0.000 1.032 23 N HN 0.865 nan 8.380 nan 0.000 0.551 24 S N -2.603 113.168 115.700 0.118 0.000 2.447 24 S HA -0.040 4.430 4.470 0.000 0.000 0.233 24 S C 0.762 175.400 174.600 0.065 0.000 1.006 24 S CA 0.746 59.004 58.200 0.097 0.000 0.957 24 S CB 0.428 63.662 63.200 0.056 0.000 0.773 24 S HN 0.272 nan 8.310 nan 0.000 0.507 25 T N 2.622 117.218 114.554 0.071 0.000 2.881 25 T HA 0.664 5.014 4.350 0.000 0.000 0.290 25 T C -0.974 173.795 174.700 0.114 0.000 1.000 25 T CA -0.729 61.365 62.100 -0.010 0.000 0.978 25 T CB 1.307 70.152 68.868 -0.039 0.000 0.997 25 T HN 0.400 nan 8.240 nan 0.000 0.443 26 F N 0.050 119.983 119.950 -0.028 0.000 2.645 26 F HA 0.837 5.364 4.527 0.000 0.000 0.310 26 F C -1.012 174.776 175.800 -0.020 0.000 1.102 26 F CA -1.530 56.453 58.000 -0.028 0.000 0.952 26 F CB 0.650 39.634 39.000 -0.026 0.000 1.326 26 F HN 0.249 nan 8.300 nan 0.000 0.456 27 V N 1.816 121.818 119.914 0.147 0.000 2.583 27 V HA 0.577 4.697 4.120 0.000 0.000 0.287 27 V C 0.103 176.279 176.094 0.138 0.000 1.051 27 V CA 0.465 62.805 62.300 0.068 0.000 1.010 27 V CB 1.543 33.400 31.823 0.056 0.000 0.988 27 V HN 1.078 nan 8.190 nan 0.000 0.478 28 T N 2.652 117.241 114.554 0.057 0.000 2.906 28 T HA 0.482 4.832 4.350 0.000 0.000 0.295 28 T C -2.171 172.551 174.700 0.037 0.000 1.075 28 T CA -1.947 60.200 62.100 0.079 0.000 1.005 28 T CB 1.986 70.893 68.868 0.064 0.000 1.136 28 T HN 0.311 nan 8.240 nan 0.000 0.498 29 P HA -0.204 nan 4.420 nan 0.000 0.217 29 P C 1.347 178.653 177.300 0.011 0.000 1.151 29 P CA 1.636 64.749 63.100 0.022 0.000 0.849 29 P CB 0.004 31.718 31.700 0.024 0.000 0.787 30 Q N -1.011 118.793 119.800 0.007 0.000 2.302 30 Q HA 0.040 4.381 4.340 0.000 0.000 0.202 30 Q C 0.718 176.709 176.000 -0.015 0.000 0.936 30 Q CA 1.153 56.953 55.803 -0.003 0.000 0.886 30 Q CB -0.347 28.388 28.738 -0.004 0.000 0.986 30 Q HN 0.089 nan 8.270 nan 0.000 0.487 31 K N 1.721 122.106 120.400 -0.024 0.000 2.901 31 K HA 0.235 4.555 4.320 0.000 0.000 0.199 31 K C -2.151 174.430 176.600 -0.032 0.000 1.140 31 K CA -1.406 54.856 56.287 -0.041 0.000 1.030 31 K CB 1.160 33.614 32.500 -0.077 0.000 1.437 31 K HN 0.089 nan 8.250 nan 0.000 0.552 32 P HA -0.053 nan 4.420 nan 0.000 0.249 32 P C 0.719 178.014 177.300 -0.009 0.000 1.229 32 P CA 0.750 63.847 63.100 -0.005 0.000 0.788 32 P CB 0.231 31.933 31.700 0.002 0.000 1.072 33 T N -4.294 110.250 114.554 -0.018 0.000 3.069 33 T HA 0.142 4.492 4.350 0.000 0.000 0.252 33 T C 0.722 175.407 174.700 -0.025 0.000 1.053 33 T CA -0.237 61.852 62.100 -0.017 0.000 0.964 33 T CB -0.616 68.243 68.868 -0.016 0.000 1.005 33 T HN -0.150 nan 8.240 nan 0.000 0.532 34 V N 2.140 122.030 119.914 -0.039 0.000 2.843 34 V HA 0.498 4.618 4.120 0.000 0.000 0.305 34 V C 0.124 176.194 176.094 -0.040 0.000 1.065 34 V CA 0.042 62.310 62.300 -0.052 0.000 1.116 34 V CB 1.374 33.142 31.823 -0.092 0.000 0.968 34 V HN 0.588 nan 8.190 nan 0.000 0.487 35 S N 3.824 119.501 115.700 -0.038 0.000 2.542 35 S HA 0.538 5.008 4.470 0.000 0.000 0.293 35 S C -0.320 174.261 174.600 -0.031 0.000 1.089 35 S CA -0.347 57.837 58.200 -0.027 0.000 0.961 35 S CB 1.884 65.073 63.200 -0.018 0.000 1.062 35 S HN 1.028 nan 8.310 nan 0.000 0.483 36 S N 1.567 117.250 115.700 -0.027 0.000 2.624 36 S HA 0.570 5.040 4.470 0.000 0.000 0.263 36 S C -0.176 174.414 174.600 -0.016 0.000 1.287 36 S CA -0.634 57.549 58.200 -0.028 0.000 0.990 36 S CB 0.224 63.398 63.200 -0.042 0.000 0.950 36 S HN 0.796 nan 8.310 nan 0.000 0.561 37 R N 1.641 122.135 120.500 -0.010 0.000 2.807 37 R HA 0.570 4.911 4.340 0.000 0.000 0.276 37 R C -1.359 174.948 176.300 0.011 0.000 0.979 37 R CA -0.921 55.179 56.100 0.000 0.000 0.928 37 R CB 0.544 30.844 30.300 -0.000 0.000 1.191 37 R HN 0.503 nan 8.270 nan 0.000 0.471 38 L N 3.330 124.563 121.223 0.018 0.000 2.371 38 L HA 0.439 4.779 4.340 0.000 0.000 0.272 38 L C 0.328 177.210 176.870 0.020 0.000 1.124 38 L CA -0.654 54.203 54.840 0.027 0.000 0.816 38 L CB 0.844 42.919 42.059 0.027 0.000 1.129 38 L HN 0.606 nan 8.230 nan 0.000 0.448 39 I N -1.827 118.755 120.570 0.021 0.000 2.689 39 I HA 0.533 4.703 4.170 0.000 0.000 0.299 39 I C -1.291 174.828 176.117 0.003 0.000 1.059 39 I CA -0.919 60.389 61.300 0.013 0.000 1.055 39 I CB 2.330 40.340 38.000 0.016 0.000 1.243 39 I HN 0.303 nan 8.210 nan 0.000 0.425 40 D N 6.280 126.681 120.400 0.001 0.000 2.329 40 D HA 0.507 5.148 4.640 0.000 0.000 0.232 40 D C -0.268 176.030 176.300 -0.003 0.000 1.088 40 D CA 0.051 54.044 54.000 -0.011 0.000 0.835 40 D CB 1.892 42.685 40.800 -0.012 0.000 1.078 40 D HN 0.650 nan 8.370 nan 0.000 0.495 41 I N -0.695 119.859 120.570 -0.026 0.000 2.493 41 I HA 0.621 4.791 4.170 0.000 0.000 0.298 41 I C -2.727 173.391 176.117 0.002 0.000 0.998 41 I CA -2.580 58.714 61.300 -0.010 0.000 1.137 41 I CB 2.577 40.533 38.000 -0.075 0.000 1.310 41 I HN -0.047 nan 8.210 nan 0.000 0.445 42 P HA 0.170 nan 4.420 nan 0.000 0.275 42 P C -0.722 176.563 177.300 -0.024 0.000 1.228 42 P CA -0.193 62.849 63.100 -0.095 0.000 0.786 42 P CB 1.845 33.361 31.700 -0.308 0.000 0.927 43 V N 2.717 122.574 119.914 -0.095 0.000 2.417 43 V HA 0.497 4.617 4.120 0.000 0.000 0.291 43 V C 0.496 176.450 176.094 -0.233 0.000 1.024 43 V CA -0.124 62.160 62.300 -0.027 0.000 0.861 43 V CB 1.349 33.229 31.823 0.096 0.000 0.985 43 V HN 0.842 nan 8.190 nan 0.000 0.436 44 S N 3.240 118.786 115.700 -0.256 0.000 2.651 44 S HA 1.001 5.471 4.470 0.000 0.000 0.279 44 S C -0.638 173.828 174.600 -0.223 0.000 1.148 44 S CA -0.320 57.691 58.200 -0.315 0.000 0.837 44 S CB 2.406 65.292 63.200 -0.524 0.000 1.138 44 S HN 1.421 nan 8.310 nan 0.000 0.478 45 A N 0.334 122.941 122.820 -0.355 0.000 2.569 45 A HA 0.853 5.173 4.320 0.000 0.000 0.290 45 A C -2.223 175.032 177.584 -0.548 0.000 1.136 45 A CA -0.849 51.041 52.037 -0.244 0.000 0.710 45 A CB 1.035 20.003 19.000 -0.052 0.000 1.303 45 A HN 0.864 nan 8.150 nan 0.000 0.413 46 Y N 0.130 120.546 120.300 0.193 0.000 2.354 46 Y HA 0.543 5.093 4.550 0.000 0.000 0.330 46 Y C -0.414 175.587 175.900 0.169 0.000 1.011 46 Y CA -0.690 57.515 58.100 0.176 0.000 1.099 46 Y CB 2.077 40.617 38.460 0.133 0.000 1.179 46 Y HN 0.607 nan 8.280 nan 0.000 0.442 47 L N 5.909 127.311 121.223 0.298 0.000 2.305 47 L HA 0.591 4.931 4.340 0.000 0.000 0.284 47 L C -1.433 175.626 176.870 0.315 0.000 1.013 47 L CA -0.704 54.283 54.840 0.245 0.000 0.819 47 L CB 0.900 43.050 42.059 0.152 0.000 1.227 47 L HN 0.599 nan 8.230 nan 0.000 0.417 48 I N 4.841 125.540 120.570 0.216 0.000 2.355 48 I HA 0.343 4.513 4.170 0.000 0.000 0.288 48 I C -0.081 176.123 176.117 0.146 0.000 0.999 48 I CA -0.537 60.871 61.300 0.181 0.000 1.163 48 I CB 1.448 39.517 38.000 0.116 0.000 1.316 48 I HN 0.533 nan 8.210 nan 0.000 0.454 49 Q N 5.050 124.950 119.800 0.167 0.000 2.303 49 Q HA 0.434 4.774 4.340 0.000 0.000 0.257 49 Q C -0.662 175.375 176.000 0.062 0.000 0.941 49 Q CA -0.224 55.643 55.803 0.107 0.000 0.931 49 Q CB 2.414 31.232 28.738 0.134 0.000 1.215 49 Q HN 0.688 nan 8.270 nan 0.000 0.437 50 C N 0.791 120.116 119.300 0.042 0.000 2.630 50 C HA 0.417 4.877 4.460 0.000 0.000 0.346 50 C C 1.999 177.000 174.990 0.019 0.000 1.245 50 C CA -0.563 58.473 59.018 0.029 0.000 1.804 50 C CB 1.396 29.152 27.740 0.026 0.000 2.279 50 C HN 0.793 nan 8.230 nan 0.000 0.498 51 T N 0.952 115.514 114.554 0.015 0.000 2.812 51 T HA -0.111 4.239 4.350 0.000 0.000 0.264 51 T C 0.873 175.578 174.700 0.008 0.000 1.042 51 T CA 2.098 64.204 62.100 0.010 0.000 1.140 51 T CB -0.406 68.467 68.868 0.010 0.000 0.870 51 T HN 0.782 nan 8.240 nan 0.000 0.445 52 D N 1.746 122.151 120.400 0.009 0.000 2.183 52 D HA 0.348 4.988 4.640 0.000 0.000 0.203 52 D C 0.752 177.055 176.300 0.006 0.000 0.969 52 D CA 0.878 54.882 54.000 0.007 0.000 0.842 52 D CB 0.062 40.866 40.800 0.007 0.000 0.957 52 D HN 0.541 nan 8.370 nan 0.000 0.484 53 A N -0.974 121.852 122.820 0.009 0.000 2.586 53 A HA 0.647 4.967 4.320 0.000 0.000 0.290 53 A C -1.300 176.293 177.584 0.016 0.000 1.086 53 A CA -0.806 51.237 52.037 0.009 0.000 0.665 53 A CB 1.404 20.408 19.000 0.007 0.000 1.279 53 A HN -0.079 nan 8.150 nan 0.000 0.423 54 T N 1.018 115.581 114.554 0.014 0.000 2.847 54 T HA 0.575 4.925 4.350 0.000 0.000 0.291 54 T C -1.056 173.657 174.700 0.021 0.000 0.998 54 T CA -0.292 61.822 62.100 0.023 0.000 0.967 54 T CB 1.111 69.987 68.868 0.014 0.000 0.954 54 T HN 0.764 nan 8.240 nan 0.000 0.441 55 V N 4.478 124.414 119.914 0.038 0.000 2.448 55 V HA 0.554 4.674 4.120 0.000 0.000 0.295 55 V C -0.536 175.595 176.094 0.061 0.000 1.025 55 V CA -0.931 61.389 62.300 0.033 0.000 0.859 55 V CB 1.691 33.538 31.823 0.041 0.000 0.988 55 V HN 0.696 nan 8.190 nan 0.000 0.431 56 L N 5.412 126.646 121.223 0.019 0.000 2.296 56 L HA 0.553 4.894 4.340 0.000 0.000 0.286 56 L C -1.055 175.867 176.870 0.087 0.000 1.023 56 L CA -0.305 54.560 54.840 0.042 0.000 0.812 56 L CB 1.166 43.193 42.059 -0.053 0.000 1.223 56 L HN 0.659 nan 8.230 nan 0.000 0.421 57 Y N 5.406 125.744 120.300 0.062 0.000 2.369 57 Y HA 0.516 5.067 4.550 0.000 0.000 0.337 57 Y C -0.312 175.671 175.900 0.138 0.000 0.961 57 Y CA -0.125 58.031 58.100 0.094 0.000 1.186 57 Y CB 0.205 38.747 38.460 0.137 0.000 1.139 57 Y HN 0.873 nan 8.280 nan 0.000 0.494 58 D N 1.747 121.976 120.400 -0.285 0.000 10.852 58 D HA -0.206 4.434 4.640 0.000 0.000 0.361 58 D C 0.396 176.661 176.300 -0.058 0.000 3.101 58 D CA 1.591 55.495 54.000 -0.161 0.000 2.575 58 D CB -0.393 40.386 40.800 -0.034 0.000 1.168 58 D HN 0.726 nan 8.370 nan 0.000 0.953 59 T N -1.864 112.674 114.554 -0.026 0.000 3.130 59 T HA 0.528 4.878 4.350 0.000 0.000 0.288 59 T C 0.987 175.688 174.700 0.002 0.000 0.936 59 T CA 1.132 63.233 62.100 0.002 0.000 0.897 59 T CB 0.344 69.233 68.868 0.034 0.000 1.178 59 T HN 1.673 nan 8.240 nan 0.000 0.543 60 G N 1.118 109.905 108.800 -0.023 0.000 2.601 60 G HA2 -0.223 3.738 3.960 0.000 0.000 0.252 60 G HA3 -0.223 3.738 3.960 0.000 0.000 0.252 60 G C -0.025 174.876 174.900 0.002 0.000 1.294 60 G CA -0.417 44.656 45.100 -0.045 0.000 0.912 60 G HN 0.823 nan 8.290 nan 0.000 0.574 61 C N 0.428 119.693 119.300 -0.058 0.000 2.398 61 C HA 0.601 5.062 4.460 0.000 0.000 0.364 61 C C 0.981 175.926 174.990 -0.075 0.000 1.219 61 C CA -0.581 58.406 59.018 -0.051 0.000 2.312 61 C CB 0.798 28.287 27.740 -0.419 0.000 2.428 61 C HN 0.749 nan 8.230 nan 0.000 0.564 62 H N 2.455 121.512 119.070 -0.021 0.000 3.001 62 H HA 0.033 4.590 4.556 0.001 0.000 0.334 62 H C -1.596 173.628 175.328 -0.173 0.000 1.034 62 H CA -0.358 55.694 56.048 0.007 0.000 1.420 62 H CB 0.981 30.797 29.762 0.090 0.000 1.405 62 H HN 0.405 nan 8.280 nan 0.000 0.593 63 P HA -0.103 nan 4.420 nan 0.000 0.219 63 P C -0.098 177.138 177.300 -0.108 0.000 1.146 63 P CA 1.419 64.351 63.100 -0.281 0.000 0.808 63 P CB 0.243 31.782 31.700 -0.268 0.000 0.779 64 E N -1.388 118.926 120.200 0.189 0.000 2.651 64 E HA 0.049 4.399 4.350 0.000 0.000 0.213 64 E C 1.130 177.735 176.600 0.008 0.000 1.028 64 E CA -0.248 56.240 56.400 0.146 0.000 1.183 64 E CB -0.818 29.009 29.700 0.212 0.000 1.188 64 E HN 0.352 nan 8.360 nan 0.000 0.444 65 C N -0.476 118.693 119.300 -0.218 0.000 2.435 65 C HA 0.093 4.554 4.460 0.000 0.000 0.279 65 C C 1.003 175.701 174.990 -0.487 0.000 1.321 65 C CA -0.112 58.552 59.018 -0.591 0.000 1.752 65 C CB -0.308 26.581 27.740 -1.418 0.000 1.959 65 C HN 0.270 nan 8.230 nan 0.000 0.500 66 M N 1.703 121.104 119.600 -0.331 0.000 2.409 66 M HA 0.607 5.087 4.480 0.000 0.000 0.329 66 M C 0.496 176.761 176.300 -0.058 0.000 1.180 66 M CA 1.149 56.354 55.300 -0.159 0.000 1.053 66 M CB 0.487 33.029 32.600 -0.095 0.000 1.586 66 M HN 0.776 nan 8.290 nan 0.000 0.461 67 G N 0.655 109.447 108.800 -0.013 0.000 2.406 67 G HA2 -0.082 3.879 3.960 0.000 0.000 0.680 67 G HA3 -0.082 3.879 3.960 0.000 0.000 0.680 67 G C 0.262 175.168 174.900 0.009 0.000 1.338 67 G CA -0.159 44.941 45.100 -0.000 0.000 0.941 67 G HN 0.884 nan 8.290 nan 0.000 0.633 68 T N -2.345 112.214 114.554 0.009 0.000 2.969 68 T HA -0.158 4.192 4.350 0.000 0.000 0.271 68 T C 1.518 176.221 174.700 0.005 0.000 1.127 68 T CA 2.224 64.328 62.100 0.008 0.000 1.102 68 T CB -0.422 68.449 68.868 0.005 0.000 0.855 68 T HN 1.336 nan 8.240 nan 0.000 0.536 69 N N 0.000 118.702 118.700 0.004 0.000 2.184 69 N HA 0.331 5.071 4.740 0.000 0.000 0.206 69 N C 0.840 176.349 175.510 -0.001 0.000 1.151 69 N CA -0.384 52.667 53.050 0.002 0.000 0.878 69 N CB 0.282 38.771 38.487 0.002 0.000 1.014 69 N HN 0.388 nan 8.380 nan 0.000 0.512 70 G N 0.238 109.039 108.800 0.001 0.000 2.572 70 G HA2 0.106 4.066 3.960 0.000 0.000 0.261 70 G HA3 0.106 4.066 3.960 0.000 0.000 0.261 70 G C 0.710 175.619 174.900 0.015 0.000 1.197 70 G CA -0.583 44.511 45.100 -0.011 0.000 0.870 70 G HN 0.025 nan 8.290 nan 0.000 0.548 71 R N -0.304 120.191 120.500 -0.009 0.000 2.120 71 R HA -0.046 4.295 4.340 0.000 0.000 0.234 71 R C 0.260 176.720 176.300 0.267 0.000 1.123 71 R CA 0.461 56.594 56.100 0.055 0.000 0.975 71 R CB -0.225 30.061 30.300 -0.022 0.000 0.866 71 R HN 0.534 nan 8.270 nan 0.000 0.446 72 W N 2.204 123.495 121.300 -0.015 0.000 2.238 72 W HA 0.263 4.923 4.660 0.000 0.000 0.321 72 W C -1.886 174.627 176.519 -0.009 0.000 1.293 72 W CA -3.010 54.332 57.345 -0.005 0.000 1.204 72 W CB -0.503 28.955 29.460 -0.002 0.000 1.167 72 W HN -0.063 nan 8.180 nan 0.000 0.553 73 P HA 0.003 nan 4.420 nan 0.000 0.267 73 P C 0.631 177.976 177.300 0.075 0.000 1.200 73 P CA 0.551 63.684 63.100 0.055 0.000 0.772 73 P CB 0.657 32.358 31.700 0.002 0.000 0.855 74 A N 2.718 125.558 122.820 0.033 0.000 1.927 74 A HA -0.310 4.010 4.320 0.000 0.000 0.220 74 A C 2.169 179.779 177.584 0.042 0.000 1.185 74 A CA 2.052 54.114 52.037 0.041 0.000 0.639 74 A CB -1.360 17.647 19.000 0.012 0.000 0.820 74 A HN 0.527 nan 8.150 nan 0.000 0.451 75 Q N 0.006 119.816 119.800 0.016 0.000 2.124 75 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 75 Q C 2.312 178.318 176.000 0.011 0.000 0.977 75 Q CA 2.024 57.833 55.803 0.010 0.000 0.850 75 Q CB -0.394 28.341 28.738 -0.005 0.000 0.901 75 Q HN 0.658 nan 8.270 nan 0.000 0.429 76 S N 0.066 115.770 115.700 0.006 0.000 2.368 76 S HA -0.163 4.307 4.470 0.000 0.000 0.224 76 S C 1.767 176.432 174.600 0.108 0.000 1.029 76 S CA 1.174 59.358 58.200 -0.027 0.000 0.988 76 S CB -0.237 62.883 63.200 -0.134 0.000 0.838 76 S HN 0.474 nan 8.310 nan 0.000 0.462 77 Q N 0.283 120.210 119.800 0.211 0.000 2.135 77 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 77 Q C 1.843 177.925 176.000 0.138 0.000 0.981 77 Q CA 0.983 56.930 55.803 0.241 0.000 0.856 77 Q CB -0.341 28.508 28.738 0.185 0.000 0.902 77 Q HN 0.334 nan 8.270 nan 0.000 0.425 78 L N 0.905 122.180 121.223 0.088 0.000 2.109 78 L HA -0.118 4.223 4.340 0.000 0.000 0.207 78 L C 1.782 178.687 176.870 0.058 0.000 1.086 78 L CA 1.485 56.362 54.840 0.061 0.000 0.760 78 L CB -0.837 41.248 42.059 0.043 0.000 0.910 78 L HN 0.198 nan 8.230 nan 0.000 0.437 79 N N -0.319 118.409 118.700 0.046 0.000 2.207 79 N HA 0.071 4.812 4.740 0.000 0.000 0.182 79 N C 0.658 176.191 175.510 0.038 0.000 1.020 79 N CA 1.174 54.245 53.050 0.034 0.000 0.858 79 N CB 0.130 38.607 38.487 -0.016 0.000 0.991 79 N HN 0.237 nan 8.380 nan 0.000 0.427 80 A N 0.783 123.628 122.820 0.041 0.000 3.307 80 A HA 0.330 4.650 4.320 0.000 0.000 0.289 80 A C -2.729 174.966 177.584 0.185 0.000 1.138 80 A CA -0.940 51.129 52.037 0.052 0.000 0.860 80 A CB 0.710 19.671 19.000 -0.066 0.000 1.318 80 A HN -0.092 nan 8.150 nan 0.000 0.551 81 P HA 0.139 nan 4.420 nan 0.000 0.275 81 P C -0.649 176.786 177.300 0.225 0.000 1.228 81 P CA -0.019 63.218 63.100 0.229 0.000 0.786 81 P CB 0.576 32.340 31.700 0.107 0.000 0.927 82 Y N 3.864 124.189 120.300 0.041 0.000 2.465 82 Y HA 0.241 4.792 4.550 0.000 0.000 0.331 82 Y C 1.072 176.922 175.900 -0.083 0.000 1.102 82 Y CA -0.002 58.042 58.100 -0.093 0.000 1.358 82 Y CB 0.048 38.273 38.460 -0.391 0.000 1.213 82 Y HN 0.289 nan 8.280 nan 0.000 0.525 83 I N 3.416 123.634 120.570 -0.585 0.000 3.658 83 I HA 0.548 4.718 4.170 0.000 0.000 0.328 83 I C 0.644 176.404 176.117 -0.595 0.000 1.567 83 I CA -0.551 60.490 61.300 -0.432 0.000 1.078 83 I CB 0.044 37.923 38.000 -0.201 0.000 1.267 83 I HN 0.702 nan 8.210 nan 0.000 0.495 84 G N 1.508 109.554 108.800 -1.258 0.000 2.594 84 G HA2 0.542 4.502 3.960 0.000 0.000 0.243 84 G HA3 0.542 4.502 3.960 0.000 0.000 0.243 84 G C 0.250 174.991 174.900 -0.264 0.000 1.229 84 G CA 0.119 44.787 45.100 -0.719 0.000 0.843 84 G HN 0.561 nan 8.290 nan 0.000 0.578 85 A N 0.885 123.644 122.820 -0.102 0.000 2.386 85 A HA 0.450 4.770 4.320 0.000 0.000 0.246 85 A C 1.876 179.476 177.584 0.027 0.000 1.089 85 A CA 0.511 52.532 52.037 -0.028 0.000 0.790 85 A CB 0.199 19.191 19.000 -0.013 0.000 1.042 85 A HN 0.767 nan 8.150 nan 0.000 0.497 86 S N 0.281 115.994 115.700 0.021 0.000 2.380 86 S HA -0.193 4.277 4.470 0.000 0.000 0.229 86 S C 1.515 176.127 174.600 0.020 0.000 1.043 86 S CA 2.310 60.525 58.200 0.025 0.000 1.038 86 S CB -0.394 62.811 63.200 0.008 0.000 0.872 86 S HN 0.803 nan 8.310 nan 0.000 0.456 87 E N 0.034 120.243 120.200 0.015 0.000 2.427 87 E HA 0.069 4.420 4.350 0.000 0.000 0.196 87 E C 0.527 177.134 176.600 0.012 0.000 1.028 87 E CA 0.146 56.549 56.400 0.004 0.000 0.864 87 E CB -0.524 29.179 29.700 0.004 0.000 0.813 87 E HN 0.373 nan 8.360 nan 0.000 0.514 88 C N 3.633 122.961 119.300 0.047 0.000 3.089 88 C HA 0.223 4.684 4.460 0.000 0.000 0.548 88 C C 0.097 175.125 174.990 0.065 0.000 1.205 88 C CA -0.902 58.160 59.018 0.074 0.000 1.398 88 C CB -2.439 25.367 27.740 0.110 0.000 1.764 88 C HN 0.356 nan 8.230 nan 0.000 0.638 89 N N -0.350 118.339 118.700 -0.019 0.000 2.262 89 N HA 0.223 4.964 4.740 0.000 0.000 0.295 89 N C 0.478 175.909 175.510 -0.132 0.000 1.161 89 N CA -0.852 52.139 53.050 -0.099 0.000 0.767 89 N CB 1.301 39.695 38.487 -0.156 0.000 1.499 89 N HN 0.086 nan 8.380 nan 0.000 0.476 90 L N 0.439 121.556 121.223 -0.176 0.000 2.012 90 L HA -0.042 4.298 4.340 0.000 0.000 0.210 90 L C -0.754 175.978 176.870 -0.230 0.000 1.073 90 L CA 2.155 56.895 54.840 -0.167 0.000 0.748 90 L CB -1.490 40.490 42.059 -0.132 0.000 0.891 90 L HN 0.482 nan 8.230 nan 0.000 0.431 91 P HA -0.178 nan 4.420 nan 0.000 0.216 91 P C 1.254 178.426 177.300 -0.213 0.000 1.150 91 P CA 1.195 64.068 63.100 -0.377 0.000 0.837 91 P CB 0.117 31.492 31.700 -0.541 0.000 0.786 92 E N -0.104 119.992 120.200 -0.174 0.000 2.051 92 E HA -0.183 4.168 4.350 0.000 0.000 0.192 92 E C 2.059 178.608 176.600 -0.085 0.000 0.991 92 E CA 1.362 57.698 56.400 -0.107 0.000 0.799 92 E CB -0.534 29.119 29.700 -0.079 0.000 0.748 92 E HN -0.092 nan 8.360 nan 0.000 0.449 93 R N 0.148 120.599 120.500 -0.081 0.000 2.120 93 R HA -0.049 4.292 4.340 0.000 0.000 0.234 93 R C 2.501 178.755 176.300 -0.077 0.000 1.123 93 R CA 0.959 57.024 56.100 -0.057 0.000 0.975 93 R CB -0.898 29.380 30.300 -0.036 0.000 0.866 93 R HN 0.342 nan 8.270 nan 0.000 0.446 94 L N -0.060 121.106 121.223 -0.095 0.000 2.056 94 L HA -0.063 4.277 4.340 0.000 0.000 0.207 94 L C 2.797 179.605 176.870 -0.103 0.000 1.078 94 L CA 1.139 55.917 54.840 -0.103 0.000 0.749 94 L CB -0.462 41.538 42.059 -0.099 0.000 0.901 94 L HN 0.143 nan 8.230 nan 0.000 0.433 95 R N 0.445 120.887 120.500 -0.096 0.000 2.083 95 R HA -0.223 4.117 4.340 0.000 0.000 0.237 95 R C 2.282 178.541 176.300 -0.068 0.000 1.137 95 R CA 1.761 57.814 56.100 -0.079 0.000 0.951 95 R CB -0.163 30.094 30.300 -0.073 0.000 0.851 95 R HN 0.429 nan 8.270 nan 0.000 0.434 96 Q N -0.397 119.365 119.800 -0.063 0.000 2.297 96 Q HA -0.142 4.198 4.340 0.000 0.000 0.208 96 Q C 1.150 177.113 176.000 -0.062 0.000 0.981 96 Q CA 0.783 56.557 55.803 -0.048 0.000 0.876 96 Q CB 0.123 28.842 28.738 -0.032 0.000 0.921 96 Q HN 0.233 nan 8.270 nan 0.000 0.446 97 L N -1.026 120.136 121.223 -0.102 0.000 2.628 97 L HA 0.210 4.550 4.340 0.000 0.000 0.229 97 L C 0.983 177.773 176.870 -0.133 0.000 1.137 97 L CA 0.957 55.703 54.840 -0.156 0.000 0.909 97 L CB -0.067 41.820 42.059 -0.286 0.000 1.137 97 L HN 0.281 nan 8.230 nan 0.000 0.470 98 G N 0.126 108.871 108.800 -0.092 0.000 2.176 98 G HA2 -0.263 3.697 3.960 0.000 0.000 0.252 98 G HA3 -0.263 3.697 3.960 0.000 0.000 0.252 98 G C 0.079 174.932 174.900 -0.078 0.000 1.024 98 G CA 0.531 45.588 45.100 -0.073 0.000 0.755 98 G HN 0.310 nan 8.290 nan 0.000 0.507 99 L N -0.410 120.759 121.223 -0.090 0.000 2.341 99 L HA 0.836 5.177 4.340 0.000 0.000 0.267 99 L C 0.365 177.189 176.870 -0.077 0.000 1.009 99 L CA -0.999 53.791 54.840 -0.082 0.000 0.819 99 L CB 2.286 44.287 42.059 -0.096 0.000 1.323 99 L HN 0.107 nan 8.230 nan 0.000 0.425 100 S N 0.178 115.838 115.700 -0.067 0.000 2.689 100 S HA 0.465 4.935 4.470 0.000 0.000 0.306 100 S C -2.031 172.513 174.600 -0.093 0.000 1.104 100 S CA -1.071 57.078 58.200 -0.085 0.000 0.973 100 S CB 2.111 65.270 63.200 -0.070 0.000 1.121 100 S HN 0.379 nan 8.310 nan 0.000 0.523 101 P HA -0.088 nan 4.420 nan 0.000 0.216 101 P C 0.357 177.644 177.300 -0.022 0.000 1.150 101 P CA 1.098 64.018 63.100 -0.300 0.000 0.837 101 P CB 0.056 31.286 31.700 -0.783 0.000 0.786 102 D N -0.904 119.473 120.400 -0.037 0.000 2.310 102 D HA -0.113 4.527 4.640 0.000 0.000 0.212 102 D C 1.165 177.481 176.300 0.027 0.000 0.965 102 D CA 0.885 54.894 54.000 0.014 0.000 0.879 102 D CB -0.600 40.194 40.800 -0.010 0.000 0.921 102 D HN 0.223 nan 8.370 nan 0.000 0.510 103 D N 0.061 120.470 120.400 0.016 0.000 2.347 103 D HA -0.044 4.596 4.640 0.000 0.000 0.215 103 D C 0.644 176.964 176.300 0.033 0.000 0.976 103 D CA 0.246 54.252 54.000 0.011 0.000 0.884 103 D CB 0.552 41.344 40.800 -0.014 0.000 0.915 103 D HN 0.201 nan 8.370 nan 0.000 0.526 104 I N 1.588 122.209 120.570 0.085 0.000 2.371 104 I HA -0.011 4.159 4.170 0.000 0.000 0.290 104 I C 1.834 177.981 176.117 0.051 0.000 1.028 104 I CA -0.067 61.286 61.300 0.089 0.000 1.345 104 I CB 1.278 39.389 38.000 0.184 0.000 1.407 104 I HN -0.168 nan 8.210 nan 0.000 0.501 105 S N 3.755 119.462 115.700 0.012 0.000 2.406 105 S HA 0.061 4.531 4.470 0.000 0.000 0.224 105 S C 0.782 175.360 174.600 -0.038 0.000 1.030 105 S CA 0.338 58.534 58.200 -0.006 0.000 0.958 105 S CB 0.099 63.295 63.200 -0.006 0.000 0.811 105 S HN 0.693 nan 8.310 nan 0.000 0.489 106 T N 1.463 115.980 114.554 -0.062 0.000 3.071 106 T HA 0.546 4.897 4.350 0.000 0.000 0.311 106 T C -1.518 173.084 174.700 -0.165 0.000 1.042 106 T CA -0.540 61.497 62.100 -0.105 0.000 1.028 106 T CB 1.920 70.751 68.868 -0.062 0.000 1.068 106 T HN 0.314 nan 8.240 nan 0.000 0.451 107 V N 4.227 123.971 119.914 -0.283 0.000 2.398 107 V HA 0.753 4.873 4.120 0.000 0.000 0.286 107 V C -0.715 175.238 176.094 -0.235 0.000 1.026 107 V CA -0.393 61.696 62.300 -0.351 0.000 0.868 107 V CB 1.226 32.605 31.823 -0.741 0.000 0.982 107 V HN 0.682 nan 8.190 nan 0.000 0.443 108 V N 8.108 127.946 119.914 -0.128 0.000 2.364 108 V HA 0.405 4.525 4.120 0.000 0.000 0.272 108 V C 0.054 176.047 176.094 -0.168 0.000 1.036 108 V CA -0.376 61.889 62.300 -0.059 0.000 0.880 108 V CB 1.163 33.060 31.823 0.123 0.000 0.991 108 V HN 0.803 nan 8.190 nan 0.000 0.460 109 L N 4.888 126.027 121.223 -0.140 0.000 2.261 109 L HA 0.257 4.597 4.340 0.000 0.000 0.289 109 L C 1.686 178.497 176.870 -0.098 0.000 1.059 109 L CA 0.123 54.874 54.840 -0.149 0.000 0.816 109 L CB 1.485 43.497 42.059 -0.078 0.000 1.191 109 L HN 0.827 nan 8.230 nan 0.000 0.431 110 S N 1.636 117.197 115.700 -0.231 0.000 2.387 110 S HA -0.143 4.327 4.470 0.000 0.000 0.230 110 S C 0.612 175.328 174.600 0.194 0.000 1.035 110 S CA 1.351 59.525 58.200 -0.043 0.000 1.014 110 S CB -0.537 62.631 63.200 -0.053 0.000 0.836 110 S HN 0.841 nan 8.310 nan 0.000 0.466 111 H N -1.623 117.406 119.070 -0.068 0.000 2.838 111 H HA 0.348 4.904 4.556 0.000 0.000 0.269 111 H C -0.880 174.492 175.328 0.073 0.000 1.463 111 H CA -1.046 54.998 56.048 -0.007 0.000 1.141 111 H CB 0.027 29.734 29.762 -0.092 0.000 1.821 111 H HN 0.123 nan 8.280 nan 0.000 0.544 112 L N 0.706 121.948 121.223 0.033 0.000 2.965 112 L HA 0.255 4.595 4.340 0.000 0.000 0.254 112 L C 0.454 177.488 176.870 0.272 0.000 1.220 112 L CA -0.177 54.823 54.840 0.267 0.000 1.023 112 L CB -0.465 41.922 42.059 0.546 0.000 1.355 112 L HN 0.421 nan 8.230 nan 0.000 0.545 113 H N 0.398 119.291 119.070 -0.294 0.000 2.757 113 H HA -0.019 4.537 4.556 0.000 0.000 0.370 113 H C 1.030 176.333 175.328 -0.042 0.000 1.172 113 H CA 0.276 56.117 56.048 -0.344 0.000 1.426 113 H CB 0.808 30.397 29.762 -0.289 0.000 1.438 113 H HN 0.293 nan 8.280 nan 0.000 0.612 114 N N 1.513 120.222 118.700 0.016 0.000 2.161 114 N HA -0.314 4.427 4.740 0.000 0.000 0.199 114 N C 0.667 176.335 175.510 0.262 0.000 0.990 114 N CA 1.936 55.008 53.050 0.037 0.000 0.902 114 N CB -0.233 37.976 38.487 -0.463 0.000 1.074 114 N HN 0.700 nan 8.380 nan 0.000 0.556 115 D N -1.196 119.321 120.400 0.195 0.000 2.358 115 D HA -0.009 4.631 4.640 0.000 0.000 0.224 115 D C 0.582 176.739 176.300 -0.239 0.000 1.123 115 D CA 0.142 54.202 54.000 0.101 0.000 0.833 115 D CB -0.273 40.605 40.800 0.129 0.000 0.946 115 D HN 0.579 nan 8.370 nan 0.000 0.505 116 H N -0.387 118.758 119.070 0.124 0.000 3.067 116 H HA 0.359 4.916 4.556 0.000 0.000 0.241 116 H C 0.979 176.311 175.328 0.007 0.000 0.961 116 H CA 0.540 56.608 56.048 0.033 0.000 1.123 116 H CB 0.917 30.636 29.762 -0.072 0.000 1.448 116 H HN 0.260 nan 8.280 nan 0.000 0.457 117 A N 0.963 123.894 122.820 0.184 0.000 2.503 117 A HA 0.321 4.641 4.320 0.000 0.000 0.263 117 A C 2.181 179.957 177.584 0.320 0.000 1.258 117 A CA 0.563 52.673 52.037 0.122 0.000 0.936 117 A CB -0.320 18.736 19.000 0.093 0.000 1.070 117 A HN 0.324 nan 8.150 nan 0.000 0.522 118 G N -0.685 108.319 108.800 0.340 0.000 2.462 118 G HA2 -0.210 3.751 3.960 0.000 0.000 0.220 118 G HA3 -0.210 3.751 3.960 0.000 0.000 0.220 118 G C 1.003 176.175 174.900 0.454 0.000 1.121 118 G CA 1.648 47.010 45.100 0.436 0.000 0.758 118 G HN 0.515 nan 8.290 nan 0.000 0.559 119 C N 0.428 119.917 119.300 0.315 0.000 2.778 119 C HA 0.371 4.831 4.460 0.000 0.000 0.294 119 C C 2.429 177.703 174.990 0.474 0.000 1.331 119 C CA -0.769 58.491 59.018 0.404 0.000 1.741 119 C CB -0.596 27.226 27.740 0.137 0.000 2.106 119 C HN 0.242 nan 8.230 nan 0.000 0.603 120 V N 2.675 122.716 119.914 0.210 0.000 2.380 120 V HA -0.262 3.858 4.120 0.000 0.000 0.251 120 V C 2.699 178.892 176.094 0.166 0.000 1.063 120 V CA 2.568 64.837 62.300 -0.053 0.000 1.055 120 V CB -0.562 30.717 31.823 -0.906 0.000 0.657 120 V HN 0.767 nan 8.190 nan 0.000 0.455 121 E N -0.882 119.499 120.200 0.303 0.000 2.333 121 E HA -0.249 4.101 4.350 0.000 0.000 0.198 121 E C 1.784 178.362 176.600 -0.037 0.000 1.007 121 E CA 1.404 57.923 56.400 0.198 0.000 0.845 121 E CB -0.433 29.390 29.700 0.205 0.000 0.766 121 E HN 0.709 nan 8.360 nan 0.000 0.507 122 Y N -0.015 120.280 120.300 -0.008 0.000 2.561 122 Y HA 0.100 4.650 4.550 0.000 0.000 0.291 122 Y C 0.238 175.842 175.900 -0.494 0.000 1.141 122 Y CA 0.285 58.213 58.100 -0.288 0.000 1.303 122 Y CB 0.098 38.280 38.460 -0.465 0.000 1.015 122 Y HN -0.049 nan 8.280 nan 0.000 0.547 123 F N -0.490 119.472 119.950 0.019 0.000 2.293 123 F HA 0.418 4.945 4.527 0.000 0.000 0.370 123 F C 1.149 176.891 175.800 -0.098 0.000 1.090 123 F CA -0.797 57.167 58.000 -0.060 0.000 1.133 123 F CB 0.941 39.865 39.000 -0.126 0.000 1.360 123 F HN -0.096 nan 8.300 nan 0.000 0.489 124 G N 1.573 110.391 108.800 0.030 0.000 2.838 124 G HA2 -0.003 3.958 3.960 0.000 0.000 0.210 124 G HA3 -0.003 3.958 3.960 0.000 0.000 0.210 124 G C 1.252 176.154 174.900 0.004 0.000 1.153 124 G CA 0.208 45.312 45.100 0.006 0.000 0.778 124 G HN 0.496 nan 8.290 nan 0.000 0.539 125 K N -0.125 120.288 120.400 0.021 0.000 2.443 125 K HA 0.184 4.504 4.320 0.000 0.000 0.200 125 K C 0.731 177.331 176.600 0.001 0.000 1.278 125 K CA -0.058 56.234 56.287 0.009 0.000 0.925 125 K CB 0.688 33.195 32.500 0.013 0.000 1.225 125 K HN 0.106 nan 8.250 nan 0.000 0.514 126 S N 2.080 117.804 115.700 0.040 0.000 2.568 126 S HA 0.022 4.492 4.470 0.000 0.000 0.282 126 S C 0.149 174.687 174.600 -0.103 0.000 1.338 126 S CA -0.253 57.944 58.200 -0.004 0.000 1.045 126 S CB 0.679 63.907 63.200 0.046 0.000 0.873 126 S HN 0.220 nan 8.310 nan 0.000 0.516 127 R N 1.826 122.260 120.500 -0.109 0.000 2.449 127 R HA 0.144 4.485 4.340 0.000 0.000 0.296 127 R C -1.071 175.096 176.300 -0.222 0.000 1.047 127 R CA -0.058 55.960 56.100 -0.138 0.000 1.018 127 R CB -0.157 30.091 30.300 -0.087 0.000 0.962 127 R HN 0.571 nan 8.270 nan 0.000 0.428 128 L N 7.335 128.376 121.223 -0.304 0.000 2.264 128 L HA 0.382 4.723 4.340 0.000 0.000 0.287 128 L C -0.201 176.566 176.870 -0.172 0.000 1.039 128 L CA -0.504 54.091 54.840 -0.409 0.000 0.829 128 L CB 1.119 42.632 42.059 -0.910 0.000 1.211 128 L HN 0.577 nan 8.230 nan 0.000 0.427 129 I N 3.353 123.857 120.570 -0.111 0.000 2.315 129 I HA 0.618 4.789 4.170 0.000 0.000 0.291 129 I C 0.322 176.474 176.117 0.058 0.000 1.006 129 I CA 0.006 61.302 61.300 -0.007 0.000 1.265 129 I CB 1.399 39.385 38.000 -0.023 0.000 1.387 129 I HN 0.673 nan 8.210 nan 0.000 0.475 130 A N 5.549 128.461 122.820 0.153 0.000 2.556 130 A HA 0.445 4.765 4.320 0.000 0.000 0.294 130 A C -0.961 176.737 177.584 0.191 0.000 1.091 130 A CA -0.609 51.553 52.037 0.208 0.000 0.704 130 A CB 1.307 20.524 19.000 0.362 0.000 1.300 130 A HN 0.712 nan 8.150 nan 0.000 0.406 131 H N 1.117 120.257 119.070 0.117 0.000 2.848 131 H HA 0.045 4.601 4.556 0.000 0.000 0.341 131 H C 1.377 176.769 175.328 0.107 0.000 1.060 131 H CA 1.273 57.376 56.048 0.092 0.000 1.444 131 H CB 1.160 30.978 29.762 0.094 0.000 1.446 131 H HN 0.910 nan 8.280 nan 0.000 0.583 132 E N 3.014 123.201 120.200 -0.021 0.000 2.110 132 E HA -0.193 4.157 4.350 0.000 0.000 0.193 132 E C 0.521 177.270 176.600 0.248 0.000 0.988 132 E CA 1.313 57.758 56.400 0.074 0.000 0.804 132 E CB 0.120 29.793 29.700 -0.046 0.000 0.745 132 E HN 0.579 nan 8.360 nan 0.000 0.458 133 D N 0.755 121.423 120.400 0.447 0.000 2.219 133 D HA -0.112 4.529 4.640 0.000 0.000 0.205 133 D C 1.829 178.241 176.300 0.186 0.000 0.970 133 D CA 0.715 54.889 54.000 0.289 0.000 0.851 133 D CB -0.030 40.920 40.800 0.250 0.000 0.943 133 D HN 0.182 nan 8.370 nan 0.000 0.488 134 E N 0.300 120.646 120.200 0.243 0.000 2.047 134 E HA -0.120 4.230 4.350 0.000 0.000 0.191 134 E C 1.934 178.631 176.600 0.161 0.000 0.987 134 E CA 0.241 56.756 56.400 0.192 0.000 0.799 134 E CB -0.560 29.294 29.700 0.257 0.000 0.752 134 E HN 0.302 nan 8.360 nan 0.000 0.449 135 F N 1.424 121.399 119.950 0.041 0.000 2.091 135 F HA -0.266 4.261 4.527 0.001 0.000 0.299 135 F C 2.161 177.903 175.800 -0.097 0.000 1.103 135 F CA 1.909 59.859 58.000 -0.082 0.000 1.228 135 F CB -0.335 38.545 39.000 -0.200 0.000 0.984 135 F HN 0.021 nan 8.300 nan 0.000 0.477 136 A N -0.460 122.408 122.820 0.081 0.000 1.883 136 A HA -0.194 4.126 4.320 0.000 0.000 0.217 136 A C 2.193 179.681 177.584 -0.161 0.000 1.186 136 A CA 2.410 54.430 52.037 -0.028 0.000 0.624 136 A CB -1.473 17.563 19.000 0.060 0.000 0.822 136 A HN 0.461 nan 8.150 nan 0.000 0.444 137 T N 0.310 114.772 114.554 -0.154 0.000 2.708 137 T HA -0.020 4.330 4.350 0.000 0.000 0.266 137 T C 2.268 176.742 174.700 -0.377 0.000 1.037 137 T CA 1.728 63.686 62.100 -0.237 0.000 1.146 137 T CB -0.591 68.153 68.868 -0.208 0.000 0.865 137 T HN 0.623 nan 8.240 nan 0.000 0.435 138 A N 1.713 124.220 122.820 -0.521 0.000 1.873 138 A HA -0.138 4.182 4.320 0.000 0.000 0.218 138 A C 2.686 180.112 177.584 -0.262 0.000 1.193 138 A CA 2.383 54.142 52.037 -0.464 0.000 0.629 138 A CB -1.261 17.678 19.000 -0.102 0.000 0.826 138 A HN 0.530 nan 8.150 nan 0.000 0.447 139 V N -2.362 117.338 119.914 -0.358 0.000 2.515 139 V HA -0.152 3.968 4.120 0.000 0.000 0.250 139 V C 2.315 178.344 176.094 -0.108 0.000 1.058 139 V CA 2.047 64.190 62.300 -0.261 0.000 1.064 139 V CB -0.960 30.575 31.823 -0.479 0.000 0.675 139 V HN 0.548 nan 8.190 nan 0.000 0.461 140 R N -0.484 119.907 120.500 -0.182 0.000 2.083 140 R HA -0.174 4.166 4.340 0.000 0.000 0.237 140 R C 2.238 178.399 176.300 -0.231 0.000 1.137 140 R CA 2.393 58.367 56.100 -0.210 0.000 0.951 140 R CB -0.705 29.432 30.300 -0.272 0.000 0.851 140 R HN 0.619 nan 8.270 nan 0.000 0.434 141 Y N -0.084 120.099 120.300 -0.194 0.000 2.128 141 Y HA -0.265 4.286 4.550 0.000 0.000 0.284 141 Y C 2.183 177.984 175.900 -0.164 0.000 1.154 141 Y CA 2.065 60.064 58.100 -0.168 0.000 1.149 141 Y CB -0.745 37.625 38.460 -0.150 0.000 0.976 141 Y HN 0.130 nan 8.280 nan 0.000 0.505 142 F N 0.450 120.332 119.950 -0.113 0.000 2.095 142 F HA -0.237 4.290 4.527 0.001 0.000 0.298 142 F C 2.264 177.971 175.800 -0.156 0.000 1.104 142 F CA 1.527 59.422 58.000 -0.176 0.000 1.232 142 F CB -0.702 38.166 39.000 -0.219 0.000 0.987 142 F HN -0.051 nan 8.300 nan 0.000 0.475 143 A N -0.541 122.059 122.820 -0.367 0.000 2.067 143 A HA -0.119 4.201 4.320 0.000 0.000 0.219 143 A C 2.012 179.376 177.584 -0.367 0.000 1.158 143 A CA 1.905 53.677 52.037 -0.442 0.000 0.661 143 A CB -1.448 17.448 19.000 -0.173 0.000 0.801 143 A HN 0.557 nan 8.150 nan 0.000 0.452 144 T N -4.594 109.785 114.554 -0.291 0.000 3.069 144 T HA 0.409 4.759 4.350 0.000 0.000 0.252 144 T C 1.216 175.792 174.700 -0.207 0.000 1.053 144 T CA 0.887 62.854 62.100 -0.222 0.000 0.964 144 T CB -0.063 68.689 68.868 -0.195 0.000 1.005 144 T HN 1.593 nan 8.240 nan 0.000 0.532 145 G N 2.086 110.716 108.800 -0.284 0.000 2.305 145 G HA2 -0.229 3.731 3.960 0.000 0.000 0.287 145 G HA3 -0.229 3.731 3.960 0.000 0.000 0.287 145 G C -0.335 174.427 174.900 -0.231 0.000 1.036 145 G CA 0.187 45.127 45.100 -0.266 0.000 0.887 145 G HN 0.716 nan 8.290 nan 0.000 0.505 146 D N -0.403 119.882 120.400 -0.191 0.000 2.359 146 D HA 0.316 4.957 4.640 0.000 0.000 0.230 146 D C 1.053 177.324 176.300 -0.048 0.000 1.118 146 D CA -0.626 53.362 54.000 -0.019 0.000 0.844 146 D CB 0.185 41.023 40.800 0.064 0.000 1.059 146 D HN 0.424 nan 8.370 nan 0.000 0.493 147 H N 1.808 120.917 119.070 0.065 0.000 2.517 147 H HA 0.046 4.602 4.556 0.000 0.000 0.282 147 H C 1.316 176.627 175.328 -0.028 0.000 1.023 147 H CA 0.170 56.222 56.048 0.008 0.000 1.169 147 H CB 0.449 30.206 29.762 -0.008 0.000 1.454 147 H HN 0.365 nan 8.280 nan 0.000 0.556 148 S N 0.144 115.904 115.700 0.100 0.000 2.593 148 S HA 0.024 4.494 4.470 0.000 0.000 0.217 148 S C 1.044 175.616 174.600 -0.046 0.000 0.966 148 S CA -0.133 58.098 58.200 0.051 0.000 0.914 148 S CB 0.093 63.353 63.200 0.099 0.000 0.776 148 S HN 0.311 nan 8.310 nan 0.000 0.523 149 S N 0.371 115.966 115.700 -0.174 0.000 2.745 149 S HA 0.673 5.144 4.470 0.000 0.000 0.306 149 S C -2.822 171.515 174.600 -0.439 0.000 1.137 149 S CA -1.353 56.651 58.200 -0.327 0.000 0.900 149 S CB 0.853 63.707 63.200 -0.577 0.000 1.176 149 S HN 0.019 nan 8.310 nan 0.000 0.520 150 P HA 0.171 nan 4.420 nan 0.000 0.242 150 P C -0.800 176.091 177.300 -0.682 0.000 1.197 150 P CA 0.458 63.102 63.100 -0.760 0.000 0.765 150 P CB -0.389 30.606 31.700 -1.174 0.000 0.936 151 Y N 0.391 120.446 120.300 -0.408 0.000 2.359 151 Y HA 0.134 4.684 4.550 0.000 0.000 0.334 151 Y C 1.075 176.816 175.900 -0.265 0.000 1.058 151 Y CA -0.651 57.297 58.100 -0.252 0.000 1.244 151 Y CB 0.293 38.572 38.460 -0.301 0.000 1.187 151 Y HN -0.170 nan 8.280 nan 0.000 0.510 152 I N 5.550 126.087 120.570 -0.056 0.000 2.291 152 I HA 0.013 4.184 4.170 0.000 0.000 0.290 152 I C 1.197 177.252 176.117 -0.103 0.000 1.050 152 I CA -0.425 60.831 61.300 -0.074 0.000 1.245 152 I CB 0.719 38.722 38.000 0.005 0.000 1.405 152 I HN 0.671 nan 8.210 nan 0.000 0.478 153 V N 6.267 126.139 119.914 -0.070 0.000 2.407 153 V HA -0.203 3.917 4.120 0.000 0.000 0.248 153 V C 2.097 178.181 176.094 -0.017 0.000 1.055 153 V CA 1.601 63.873 62.300 -0.047 0.000 1.049 153 V CB -0.417 31.314 31.823 -0.153 0.000 0.662 153 V HN 0.745 nan 8.190 nan 0.000 0.455 154 K N -0.106 120.298 120.400 0.007 0.000 2.147 154 K HA -0.141 4.180 4.320 0.000 0.000 0.205 154 K C 1.908 178.411 176.600 -0.162 0.000 1.049 154 K CA 1.764 58.038 56.287 -0.022 0.000 0.936 154 K CB -0.281 32.229 32.500 0.017 0.000 0.722 154 K HN 0.546 nan 8.250 nan 0.000 0.446 155 D N 0.892 121.162 120.400 -0.218 0.000 2.097 155 D HA -0.105 4.535 4.640 0.000 0.000 0.197 155 D C 1.848 177.531 176.300 -1.028 0.000 0.984 155 D CA 0.993 54.784 54.000 -0.348 0.000 0.826 155 D CB -0.160 40.602 40.800 -0.062 0.000 0.973 155 D HN 0.144 nan 8.370 nan 0.000 0.460 156 I N 1.046 120.902 120.570 -1.191 0.000 2.226 156 I HA -0.243 3.928 4.170 0.000 0.000 0.245 156 I C 2.447 177.971 176.117 -0.988 0.000 1.100 156 I CA 1.065 61.491 61.300 -1.456 0.000 1.374 156 I CB -0.247 37.172 38.000 -0.968 0.000 1.057 156 I HN 0.018 nan 8.210 nan 0.000 0.413 157 E N 1.343 121.081 120.200 -0.769 0.000 2.086 157 E HA -0.315 4.035 4.350 0.000 0.000 0.200 157 E C 2.246 178.677 176.600 -0.282 0.000 1.012 157 E CA 1.734 57.811 56.400 -0.538 0.000 0.812 157 E CB -0.078 29.601 29.700 -0.035 0.000 0.743 157 E HN 0.521 nan 8.360 nan 0.000 0.453 158 A N 0.604 123.301 122.820 -0.204 0.000 1.930 158 A HA -0.159 4.161 4.320 0.000 0.000 0.217 158 A C 1.795 179.461 177.584 0.137 0.000 1.175 158 A CA 1.293 53.313 52.037 -0.029 0.000 0.627 158 A CB -0.933 18.072 19.000 0.010 0.000 0.815 158 A HN 0.498 nan 8.150 nan 0.000 0.443 159 W N 0.099 121.412 121.300 0.021 0.000 2.358 159 W HA -0.040 4.620 4.660 0.001 0.000 0.303 159 W C 1.649 178.253 176.519 0.141 0.000 1.208 159 W CA 0.491 57.920 57.345 0.140 0.000 1.274 159 W CB -1.406 28.235 29.460 0.302 0.000 1.138 159 W HN 0.236 nan 8.180 nan 0.000 0.515 160 L N 0.302 121.628 121.223 0.171 0.000 2.591 160 L HA 0.174 4.514 4.340 0.000 0.000 0.228 160 L C 2.351 179.260 176.870 0.065 0.000 1.133 160 L CA 0.374 55.265 54.840 0.086 0.000 0.880 160 L CB -0.917 41.041 42.059 -0.169 0.000 1.033 160 L HN -0.144 nan 8.230 nan 0.000 0.450 161 A N -0.950 121.904 122.820 0.057 0.000 2.121 161 A HA -0.018 4.302 4.320 0.000 0.000 0.218 161 A C 1.112 178.737 177.584 0.068 0.000 1.154 161 A CA 1.223 53.289 52.037 0.048 0.000 0.679 161 A CB -0.108 18.910 19.000 0.031 0.000 0.795 161 A HN 0.316 nan 8.150 nan 0.000 0.458 162 T N -0.936 113.678 114.554 0.099 0.000 2.932 162 T HA 0.516 4.866 4.350 0.000 0.000 0.318 162 T C -3.206 171.576 174.700 0.136 0.000 1.265 162 T CA -1.454 60.702 62.100 0.093 0.000 1.036 162 T CB 1.451 70.357 68.868 0.064 0.000 1.209 162 T HN -0.104 nan 8.240 nan 0.000 0.484 163 P HA 0.390 nan 4.420 nan 0.000 0.266 163 P C -0.670 176.709 177.300 0.133 0.000 1.195 163 P CA -0.079 63.111 63.100 0.150 0.000 0.768 163 P CB 0.440 32.202 31.700 0.104 0.000 0.838 164 R N 1.597 122.204 120.500 0.177 0.000 2.867 164 R HA 0.359 4.699 4.340 0.000 0.000 0.268 164 R C -0.045 176.240 176.300 -0.025 0.000 1.014 164 R CA -0.892 55.207 56.100 -0.002 0.000 0.946 164 R CB 0.895 31.070 30.300 -0.210 0.000 1.208 164 R HN 0.210 nan 8.270 nan 0.000 0.477 165 N N 1.070 119.678 118.700 -0.153 0.000 3.259 165 N HA 0.037 4.777 4.740 0.000 0.000 0.308 165 N C -1.078 174.356 175.510 -0.126 0.000 1.334 165 N CA -0.326 52.668 53.050 -0.092 0.000 1.202 165 N CB -0.005 38.434 38.487 -0.080 0.000 1.485 165 N HN 0.305 nan 8.380 nan 0.000 0.549 166 W N 0.605 121.869 121.300 -0.059 0.000 2.264 166 W HA 0.069 4.730 4.660 0.001 0.000 0.331 166 W C 0.568 177.007 176.519 -0.133 0.000 1.364 166 W CA -0.367 56.910 57.345 -0.113 0.000 1.253 166 W CB 0.488 29.835 29.460 -0.188 0.000 1.215 166 W HN 0.242 nan 8.180 nan 0.000 0.561 167 D N 4.334 124.806 120.400 0.121 0.000 2.389 167 D HA 0.242 4.882 4.640 0.000 0.000 0.256 167 D C -1.182 175.131 176.300 0.022 0.000 1.239 167 D CA -0.411 53.607 54.000 0.031 0.000 0.925 167 D CB 0.311 41.107 40.800 -0.006 0.000 1.145 167 D HN 0.224 nan 8.370 nan 0.000 0.542 168 L N 2.654 123.858 121.223 -0.033 0.000 2.331 168 L HA 0.347 4.688 4.340 0.000 0.000 0.278 168 L C 0.761 177.580 176.870 -0.084 0.000 1.106 168 L CA -1.099 53.703 54.840 -0.064 0.000 0.824 168 L CB 1.580 43.539 42.059 -0.166 0.000 1.142 168 L HN 0.228 nan 8.230 nan 0.000 0.443 169 V N 2.923 122.776 119.914 -0.102 0.000 2.461 169 V HA 0.525 4.645 4.120 0.000 0.000 0.275 169 V C 0.725 176.644 176.094 -0.292 0.000 1.047 169 V CA -0.321 61.881 62.300 -0.163 0.000 0.955 169 V CB 1.009 32.758 31.823 -0.123 0.000 0.988 169 V HN 0.798 nan 8.190 nan 0.000 0.471 170 G N 4.852 113.533 108.800 -0.199 0.000 2.441 170 G HA2 0.139 4.099 3.960 0.000 0.000 0.243 170 G HA3 0.139 4.099 3.960 0.000 0.000 0.243 170 G C 0.570 175.335 174.900 -0.225 0.000 1.281 170 G CA 0.041 45.033 45.100 -0.180 0.000 0.854 170 G HN 1.096 nan 8.290 nan 0.000 0.560 171 R N 0.538 120.946 120.500 -0.154 0.000 2.154 171 R HA -0.127 4.213 4.340 0.000 0.000 0.248 171 R C 0.731 177.055 176.300 0.040 0.000 1.155 171 R CA 1.917 58.021 56.100 0.007 0.000 0.979 171 R CB 0.117 30.475 30.300 0.097 0.000 0.869 171 R HN 0.566 nan 8.270 nan 0.000 0.452 172 D N -0.333 120.067 120.400 0.000 0.000 2.369 172 D HA -0.005 4.636 4.640 0.000 0.000 0.211 172 D C -0.150 176.149 176.300 -0.001 0.000 1.077 172 D CA 0.039 54.046 54.000 0.011 0.000 0.842 172 D CB 0.197 41.002 40.800 0.008 0.000 0.947 172 D HN 0.317 nan 8.370 nan 0.000 0.509 173 E N 0.779 120.966 120.200 -0.021 0.000 2.392 173 E HA 0.094 4.445 4.350 0.000 0.000 0.264 173 E C 0.999 177.596 176.600 -0.006 0.000 1.024 173 E CA 0.062 56.449 56.400 -0.023 0.000 0.903 173 E CB 1.023 30.692 29.700 -0.051 0.000 0.963 173 E HN -0.057 nan 8.360 nan 0.000 0.432 174 R N 1.998 122.498 120.500 0.000 0.000 2.164 174 R HA 0.197 4.537 4.340 0.000 0.000 0.198 174 R C 0.076 176.378 176.300 0.004 0.000 1.028 174 R CA 0.252 56.359 56.100 0.011 0.000 1.083 174 R CB 0.627 30.941 30.300 0.024 0.000 1.026 174 R HN 0.533 nan 8.270 nan 0.000 0.514 175 E N -0.228 119.973 120.200 0.001 0.000 2.392 175 E HA 0.372 4.722 4.350 0.000 0.000 0.279 175 E C -1.615 174.979 176.600 -0.009 0.000 0.964 175 E CA -0.658 55.740 56.400 -0.003 0.000 0.777 175 E CB 2.422 32.145 29.700 0.039 0.000 1.249 175 E HN -0.126 nan 8.360 nan 0.000 0.449 176 R N 1.998 122.487 120.500 -0.018 0.000 2.522 176 R HA 0.167 4.508 4.340 0.000 0.000 0.283 176 R C -1.534 174.760 176.300 -0.010 0.000 1.074 176 R CA -0.509 55.583 56.100 -0.014 0.000 0.925 176 R CB 1.719 32.005 30.300 -0.024 0.000 1.205 176 R HN 0.582 nan 8.270 nan 0.000 0.436 177 E N 5.015 125.215 120.200 -0.001 0.000 2.180 177 E HA 0.088 4.438 4.350 0.000 0.000 0.283 177 E C 0.336 176.935 176.600 -0.002 0.000 1.061 177 E CA -0.116 56.286 56.400 0.003 0.000 0.861 177 E CB 0.817 30.522 29.700 0.009 0.000 1.056 177 E HN 0.598 nan 8.360 nan 0.000 0.407 178 L N 3.270 124.491 121.223 -0.003 0.000 2.307 178 L HA 0.328 4.669 4.340 0.000 0.000 0.211 178 L C 0.743 177.613 176.870 0.001 0.000 1.099 178 L CA 0.309 55.147 54.840 -0.004 0.000 0.816 178 L CB 0.053 42.109 42.059 -0.005 0.000 0.952 178 L HN 0.537 nan 8.230 nan 0.000 0.455 179 A N -1.310 121.513 122.820 0.005 0.000 2.566 179 A HA 0.579 4.899 4.320 0.000 0.000 0.290 179 A C -2.800 174.790 177.584 0.010 0.000 1.071 179 A CA -0.895 51.147 52.037 0.008 0.000 0.658 179 A CB 0.332 19.338 19.000 0.011 0.000 1.285 179 A HN -0.244 nan 8.150 nan 0.000 0.427 180 P HA 0.351 nan 4.420 nan 0.000 0.263 180 P C 1.023 178.331 177.300 0.014 0.000 1.195 180 P CA 2.230 65.337 63.100 0.011 0.000 0.762 180 P CB 0.609 32.315 31.700 0.010 0.000 0.799 181 G N 2.005 110.813 108.800 0.014 0.000 2.179 181 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 181 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 181 G C -0.046 174.865 174.900 0.019 0.000 0.977 181 G CA 0.109 45.219 45.100 0.016 0.000 0.641 181 G HN 0.722 nan 8.290 nan 0.000 0.533 182 V N 0.549 120.472 119.914 0.015 0.000 2.325 182 V HA 0.769 4.889 4.120 0.000 0.000 0.280 182 V C -0.759 175.335 176.094 -0.000 0.000 1.016 182 V CA -0.985 61.319 62.300 0.007 0.000 0.818 182 V CB 0.944 32.773 31.823 0.009 0.000 1.019 182 V HN 0.262 nan 8.190 nan 0.000 0.434 183 N N 5.505 124.203 118.700 -0.004 0.000 2.417 183 N HA 0.557 5.297 4.740 0.000 0.000 0.274 183 N C -0.826 174.641 175.510 -0.071 0.000 0.987 183 N CA -0.402 52.642 53.050 -0.010 0.000 0.912 183 N CB 1.952 40.466 38.487 0.046 0.000 1.177 183 N HN 0.748 nan 8.380 nan 0.000 0.490 184 L N 3.253 124.434 121.223 -0.070 0.000 2.360 184 L HA 0.415 4.755 4.340 0.000 0.000 0.276 184 L C -1.227 175.544 176.870 -0.164 0.000 1.121 184 L CA 0.098 54.873 54.840 -0.109 0.000 0.845 184 L CB 0.118 42.140 42.059 -0.062 0.000 1.143 184 L HN 0.442 nan 8.230 nan 0.000 0.452 185 L N 4.961 125.997 121.223 -0.312 0.000 2.322 185 L HA 0.424 4.764 4.340 0.000 0.000 0.281 185 L C -0.245 176.346 176.870 -0.465 0.000 1.014 185 L CA -0.687 53.913 54.840 -0.399 0.000 0.815 185 L CB 1.505 43.197 42.059 -0.613 0.000 1.247 185 L HN 0.614 nan 8.230 nan 0.000 0.421 186 N N 2.372 120.948 118.700 -0.207 0.000 2.521 186 N HA 0.163 4.904 4.740 0.000 0.000 0.236 186 N C 0.317 175.854 175.510 0.045 0.000 1.067 186 N CA -0.185 52.821 53.050 -0.073 0.000 0.939 186 N CB 0.435 38.937 38.487 0.024 0.000 1.201 186 N HN 0.320 nan 8.380 nan 0.000 0.511 187 F N 2.115 122.106 119.950 0.067 0.000 2.367 187 F HA 0.249 4.777 4.527 0.001 0.000 0.298 187 F C 2.063 177.877 175.800 0.023 0.000 1.094 187 F CA 0.626 58.648 58.000 0.036 0.000 1.409 187 F CB -0.893 38.126 39.000 0.030 0.000 1.064 187 F HN 0.603 nan 8.300 nan 0.000 0.528 188 G N -0.146 108.777 108.800 0.205 0.000 2.593 188 G HA2 -0.276 3.685 3.960 0.000 0.000 0.237 188 G HA3 -0.276 3.685 3.960 0.000 0.000 0.237 188 G C 0.047 174.949 174.900 0.003 0.000 1.312 188 G CA -0.247 44.901 45.100 0.080 0.000 0.896 188 G HN 0.347 nan 8.290 nan 0.000 0.574 189 T N 0.821 115.385 114.554 0.017 0.000 2.888 189 T HA 0.587 4.937 4.350 0.000 0.000 0.301 189 T C 1.188 175.954 174.700 0.110 0.000 1.001 189 T CA 1.580 63.720 62.100 0.067 0.000 1.147 189 T CB 0.198 69.128 68.868 0.104 0.000 0.931 189 T HN 2.218 nan 8.240 nan 0.000 0.541 190 G N 3.423 112.318 108.800 0.158 0.000 3.262 190 G HA2 0.051 4.012 3.960 0.000 0.000 0.148 190 G HA3 0.051 4.012 3.960 0.000 0.000 0.148 190 G C 0.664 175.701 174.900 0.229 0.000 1.197 190 G CA 0.509 45.726 45.100 0.196 0.000 1.469 190 G HN 0.731 nan 8.290 nan 0.000 0.717 191 H N 1.251 120.405 119.070 0.140 0.000 2.319 191 H HA 0.419 4.975 4.556 0.000 0.000 0.299 191 H C 1.177 176.564 175.328 0.098 0.000 1.092 191 H CA 2.757 58.838 56.048 0.054 0.000 1.302 191 H CB -0.163 29.564 29.762 -0.059 0.000 1.373 191 H HN 0.657 nan 8.280 nan 0.000 0.497 192 A N -1.339 121.440 122.820 -0.069 0.000 2.470 192 A HA 0.512 4.832 4.320 0.000 0.000 0.271 192 A C 1.550 179.123 177.584 -0.018 0.000 1.269 192 A CA -0.040 51.932 52.037 -0.109 0.000 0.828 192 A CB 0.745 19.619 19.000 -0.211 0.000 1.374 192 A HN 0.337 nan 8.150 nan 0.000 0.454 193 S N -0.678 114.952 115.700 -0.117 0.000 2.399 193 S HA 0.164 4.634 4.470 0.000 0.000 0.231 193 S C 0.918 175.404 174.600 -0.189 0.000 1.022 193 S CA 1.337 59.472 58.200 -0.107 0.000 0.983 193 S CB -0.075 63.055 63.200 -0.117 0.000 0.803 193 S HN 1.479 nan 8.310 nan 0.000 0.480 194 G N 1.559 110.210 108.800 -0.249 0.000 2.975 194 G HA2 0.518 4.479 3.960 0.000 0.000 0.299 194 G HA3 0.518 4.479 3.960 0.000 0.000 0.299 194 G C -0.723 174.078 174.900 -0.165 0.000 1.587 194 G CA -0.663 44.040 45.100 -0.661 0.000 1.052 194 G HN -0.049 nan 8.290 nan 0.000 0.545 195 M N 2.232 121.803 119.600 -0.048 0.000 2.233 195 M HA 0.491 4.971 4.480 0.000 0.000 0.355 195 M C -0.223 176.153 176.300 0.127 0.000 1.191 195 M CA -0.648 54.708 55.300 0.093 0.000 1.101 195 M CB 1.183 33.882 32.600 0.165 0.000 1.592 195 M HN 0.219 nan 8.290 nan 0.000 0.461 196 L N 1.684 122.956 121.223 0.083 0.000 2.346 196 L HA 0.865 5.205 4.340 0.000 0.000 0.274 196 L C 0.555 177.351 176.870 -0.122 0.000 1.007 196 L CA -0.720 54.075 54.840 -0.075 0.000 0.818 196 L CB 2.117 44.200 42.059 0.040 0.000 1.284 196 L HN 0.804 nan 8.230 nan 0.000 0.424 197 G N 2.222 110.628 108.800 -0.658 0.000 2.644 197 G HA2 0.730 4.690 3.960 0.000 0.000 0.307 197 G HA3 0.730 4.690 3.960 0.000 0.000 0.307 197 G C -1.506 173.166 174.900 -0.381 0.000 1.250 197 G CA -0.515 44.305 45.100 -0.467 0.000 0.996 197 G HN 0.397 nan 8.290 nan 0.000 0.489 198 L N 0.733 121.677 121.223 -0.466 0.000 2.491 198 L HA 0.589 4.929 4.340 0.000 0.000 0.267 198 L C -0.063 176.626 176.870 -0.302 0.000 0.971 198 L CA -0.811 53.803 54.840 -0.375 0.000 0.857 198 L CB 1.529 43.308 42.059 -0.466 0.000 1.226 198 L HN 0.702 nan 8.230 nan 0.000 0.408 199 A N 4.758 127.469 122.820 -0.181 0.000 2.320 199 A HA 0.625 4.945 4.320 0.000 0.000 0.287 199 A C -0.568 176.998 177.584 -0.029 0.000 1.181 199 A CA -0.303 51.702 52.037 -0.055 0.000 0.831 199 A CB 0.829 19.891 19.000 0.104 0.000 1.102 199 A HN 0.405 nan 8.150 nan 0.000 0.513 200 V N 4.812 124.716 119.914 -0.017 0.000 2.349 200 V HA 0.300 4.420 4.120 0.000 0.000 0.284 200 V C 0.250 176.358 176.094 0.022 0.000 1.014 200 V CA -0.529 61.778 62.300 0.011 0.000 0.826 200 V CB 0.963 32.801 31.823 0.026 0.000 1.009 200 V HN 0.951 nan 8.190 nan 0.000 0.431 201 R N 4.364 124.872 120.500 0.014 0.000 2.340 201 R HA 0.665 5.005 4.340 0.000 0.000 0.300 201 R C -0.730 175.578 176.300 0.013 0.000 1.069 201 R CA -0.214 55.883 56.100 -0.005 0.000 0.984 201 R CB 0.903 31.199 30.300 -0.007 0.000 1.003 201 R HN 0.580 nan 8.270 nan 0.000 0.459 202 L N 1.252 122.474 121.223 -0.002 0.000 2.271 202 L HA 0.333 4.674 4.340 0.000 0.000 0.265 202 L C 1.283 178.160 176.870 0.011 0.000 1.013 202 L CA -0.768 54.090 54.840 0.030 0.000 0.820 202 L CB 1.522 43.621 42.059 0.067 0.000 1.352 202 L HN 0.638 nan 8.230 nan 0.000 0.443 203 E N 0.144 120.363 120.200 0.031 0.000 2.099 203 E HA -0.058 4.292 4.350 0.000 0.000 0.191 203 E C 1.297 177.903 176.600 0.010 0.000 0.962 203 E CA 0.603 57.014 56.400 0.019 0.000 0.826 203 E CB 0.353 30.070 29.700 0.028 0.000 0.788 203 E HN 0.436 nan 8.360 nan 0.000 0.461 204 K N 1.575 121.988 120.400 0.023 0.000 1.968 204 K HA -0.135 4.186 4.320 0.000 0.000 0.222 204 K C 1.345 177.940 176.600 -0.010 0.000 1.043 204 K CA 1.335 57.629 56.287 0.012 0.000 0.991 204 K CB -0.336 32.180 32.500 0.027 0.000 0.744 204 K HN 0.120 nan 8.250 nan 0.000 0.445 205 Q N 0.033 119.824 119.800 -0.015 0.000 2.317 205 Q HA 0.182 4.522 4.340 0.000 0.000 0.229 205 Q C -2.196 173.737 176.000 -0.112 0.000 0.984 205 Q CA -1.712 54.047 55.803 -0.074 0.000 0.911 205 Q CB 0.460 29.134 28.738 -0.108 0.000 1.217 205 Q HN -0.076 nan 8.270 nan 0.000 0.501 206 P HA -0.147 nan 4.420 nan 0.000 0.216 206 P C 0.274 177.457 177.300 -0.195 0.000 1.153 206 P CA 2.142 65.151 63.100 -0.152 0.000 0.858 206 P CB -0.071 31.531 31.700 -0.162 0.000 0.789 207 G N -2.982 105.594 108.800 -0.373 0.000 2.298 207 G HA2 0.108 4.068 3.960 0.000 0.000 0.309 207 G HA3 0.108 4.068 3.960 0.000 0.000 0.309 207 G C -1.520 172.929 174.900 -0.753 0.000 1.279 207 G CA -0.969 43.866 45.100 -0.441 0.000 1.042 207 G HN 0.041 nan 8.290 nan 0.000 0.480 208 F N -0.830 119.033 119.950 -0.146 0.000 2.588 208 F HA 0.763 5.290 4.527 0.000 0.000 0.314 208 F C -0.106 175.571 175.800 -0.205 0.000 1.069 208 F CA -0.894 56.978 58.000 -0.213 0.000 0.931 208 F CB 2.231 41.049 39.000 -0.304 0.000 1.260 208 F HN 0.489 nan 8.300 nan 0.000 0.465 209 L N 3.863 125.062 121.223 -0.042 0.000 2.316 209 L HA 0.554 4.894 4.340 0.000 0.000 0.280 209 L C -1.248 175.471 176.870 -0.251 0.000 1.006 209 L CA -0.460 54.308 54.840 -0.121 0.000 0.836 209 L CB 0.732 42.759 42.059 -0.054 0.000 1.221 209 L HN 0.449 nan 8.230 nan 0.000 0.418 210 L N 6.147 127.132 121.223 -0.397 0.000 2.281 210 L HA 0.362 4.702 4.340 0.000 0.000 0.285 210 L C 0.993 177.665 176.870 -0.328 0.000 1.074 210 L CA -0.482 54.016 54.840 -0.569 0.000 0.817 210 L CB 1.087 42.514 42.059 -1.053 0.000 1.168 210 L HN 0.644 nan 8.230 nan 0.000 0.434 211 V N -0.815 119.059 119.914 -0.066 0.000 3.548 211 V HA 0.166 4.286 4.120 0.000 0.000 0.279 211 V C 1.070 177.316 176.094 0.253 0.000 1.446 211 V CA 0.510 62.923 62.300 0.188 0.000 1.023 211 V CB 0.609 32.474 31.823 0.069 0.000 0.820 211 V HN 0.985 nan 8.190 nan 0.000 0.438 212 S N 1.910 117.769 115.700 0.264 0.000 3.736 212 S HA -0.363 4.108 4.470 0.000 0.000 0.627 212 S C 0.797 175.455 174.600 0.098 0.000 2.426 212 S CA 1.953 60.290 58.200 0.228 0.000 4.022 212 S CB -1.652 61.672 63.200 0.206 0.000 0.237 212 S HN 0.739 nan 8.310 nan 0.000 0.967 213 D N 1.680 122.023 120.400 -0.095 0.000 2.378 213 D HA 0.359 5.000 4.640 0.000 0.000 0.227 213 D C 1.678 177.780 176.300 -0.330 0.000 1.012 213 D CA 0.970 54.795 54.000 -0.292 0.000 0.905 213 D CB -0.792 39.535 40.800 -0.789 0.000 0.895 213 D HN 0.670 nan 8.370 nan 0.000 0.532 214 A N -0.450 122.304 122.820 -0.109 0.000 2.070 214 A HA -0.080 4.241 4.320 0.000 0.000 0.220 214 A C 1.175 178.722 177.584 -0.062 0.000 1.159 214 A CA 0.552 52.547 52.037 -0.070 0.000 0.656 214 A CB 0.008 18.945 19.000 -0.105 0.000 0.800 214 A HN 0.371 nan 8.150 nan 0.000 0.453 215 C N -1.578 117.751 119.300 0.049 0.000 2.887 215 C HA 0.546 5.007 4.460 0.000 0.000 0.379 215 C C 0.743 175.912 174.990 0.299 0.000 1.064 215 C CA -1.175 57.945 59.018 0.170 0.000 1.282 215 C CB -0.873 27.015 27.740 0.248 0.000 1.749 215 C HN 0.476 nan 8.230 nan 0.000 0.489 216 Y N 3.016 123.420 120.300 0.174 0.000 2.128 216 Y HA 0.044 4.594 4.550 0.000 0.000 0.284 216 Y C 1.965 177.919 175.900 0.091 0.000 1.154 216 Y CA 2.164 60.364 58.100 0.168 0.000 1.149 216 Y CB -0.318 38.248 38.460 0.177 0.000 0.976 216 Y HN 0.793 nan 8.280 nan 0.000 0.505 217 T N -5.273 109.311 114.554 0.049 0.000 2.816 217 T HA 0.668 5.018 4.350 0.000 0.000 0.299 217 T C 0.943 175.102 174.700 -0.902 0.000 1.230 217 T CA -0.420 61.501 62.100 -0.298 0.000 1.007 217 T CB 1.439 70.275 68.868 -0.053 0.000 1.289 217 T HN 0.022 nan 8.240 nan 0.000 0.508 218 A N 0.761 123.002 122.820 -0.964 0.000 2.024 218 A HA -0.012 4.308 4.320 0.000 0.000 0.220 218 A C 2.441 179.907 177.584 -0.196 0.000 1.164 218 A CA 2.671 54.322 52.037 -0.642 0.000 0.643 218 A CB -1.632 17.284 19.000 -0.141 0.000 0.806 218 A HN 1.268 nan 8.150 nan 0.000 0.451 219 T N -1.214 113.270 114.554 -0.117 0.000 2.904 219 T HA -0.117 4.233 4.350 0.000 0.000 0.267 219 T C 1.664 176.379 174.700 0.025 0.000 1.059 219 T CA 1.379 63.473 62.100 -0.011 0.000 1.137 219 T CB -0.610 68.269 68.868 0.019 0.000 0.879 219 T HN 0.521 nan 8.240 nan 0.000 0.467 220 N N 0.118 118.836 118.700 0.030 0.000 2.120 220 N HA -0.100 4.641 4.740 0.000 0.000 0.188 220 N C 1.603 177.188 175.510 0.125 0.000 1.024 220 N CA 1.422 54.539 53.050 0.111 0.000 0.852 220 N CB -0.508 38.085 38.487 0.177 0.000 1.003 220 N HN 0.461 nan 8.380 nan 0.000 0.424 221 Y N 1.483 121.728 120.300 -0.093 0.000 2.163 221 Y HA -0.077 4.473 4.550 0.001 0.000 0.288 221 Y C 1.828 177.734 175.900 0.011 0.000 1.136 221 Y CA 1.346 59.436 58.100 -0.017 0.000 1.147 221 Y CB -0.661 37.815 38.460 0.025 0.000 0.987 221 Y HN 0.237 nan 8.280 nan 0.000 0.509 222 G N 0.036 108.865 108.800 0.049 0.000 2.550 222 G HA2 -0.300 3.660 3.960 0.000 0.000 0.277 222 G HA3 -0.300 3.660 3.960 0.000 0.000 0.277 222 G C -2.117 172.732 174.900 -0.084 0.000 1.190 222 G CA -0.226 44.861 45.100 -0.022 0.000 0.971 222 G HN 0.412 nan 8.290 nan 0.000 0.559 223 P HA 0.371 nan 4.420 nan 0.000 0.272 223 P C -2.093 175.191 177.300 -0.026 0.000 1.230 223 P CA -0.682 62.371 63.100 -0.079 0.000 0.788 223 P CB -0.251 31.401 31.700 -0.080 0.000 0.949 224 P HA 0.227 nan 4.420 nan 0.000 0.275 224 P C -0.537 176.754 177.300 -0.014 0.000 1.227 224 P CA -0.318 62.771 63.100 -0.017 0.000 0.781 224 P CB 0.449 32.150 31.700 0.001 0.000 0.906 225 A N 4.271 127.076 122.820 -0.026 0.000 2.511 225 A HA 0.226 4.546 4.320 0.000 0.000 0.242 225 A C 0.301 177.916 177.584 0.053 0.000 1.069 225 A CA -0.057 51.981 52.037 0.000 0.000 0.763 225 A CB -0.177 18.811 19.000 -0.020 0.000 1.001 225 A HN 0.560 nan 8.150 nan 0.000 0.498 226 R N 2.148 122.704 120.500 0.093 0.000 2.502 226 R HA 0.292 4.632 4.340 0.000 0.000 0.300 226 R C -0.631 175.762 176.300 0.155 0.000 0.984 226 R CA -0.694 55.467 56.100 0.102 0.000 0.882 226 R CB 1.975 32.323 30.300 0.079 0.000 1.180 226 R HN 0.803 nan 8.270 nan 0.000 0.444 227 R N 1.392 121.971 120.500 0.131 0.000 2.643 227 R HA 0.221 4.561 4.340 0.000 0.000 0.270 227 R C 0.330 176.618 176.300 -0.020 0.000 1.061 227 R CA -0.055 56.079 56.100 0.056 0.000 1.107 227 R CB 0.631 30.903 30.300 -0.047 0.000 0.999 227 R HN 0.575 nan 8.270 nan 0.000 0.460 228 A N 1.797 124.520 122.820 -0.163 0.000 2.310 228 A HA 0.466 4.786 4.320 0.000 0.000 0.260 228 A C 0.636 178.204 177.584 -0.026 0.000 1.112 228 A CA 0.065 52.091 52.037 -0.018 0.000 0.804 228 A CB 0.225 19.145 19.000 -0.133 0.000 1.081 228 A HN 0.756 nan 8.150 nan 0.000 0.499 229 G N -2.007 106.878 108.800 0.142 0.000 2.588 229 G HA2 0.538 4.499 3.960 0.000 0.000 0.281 229 G HA3 0.538 4.499 3.960 0.000 0.000 0.281 229 G C 0.491 175.492 174.900 0.169 0.000 1.236 229 G CA 0.266 45.456 45.100 0.149 0.000 0.969 229 G HN 2.301 nan 8.290 nan 0.000 0.504 230 V N -3.004 117.013 119.914 0.173 0.000 5.578 230 V HA -0.191 3.929 4.120 0.000 0.000 0.275 230 V C -0.172 175.956 176.094 0.055 0.000 0.642 230 V CA 0.584 62.966 62.300 0.137 0.000 0.613 230 V CB -2.552 29.373 31.823 0.169 0.000 0.301 230 V HN 0.511 nan 8.190 nan 0.000 0.782 231 L N 1.432 122.650 121.223 -0.010 0.000 2.307 231 L HA 0.493 4.833 4.340 0.000 0.000 0.282 231 L C 1.819 178.696 176.870 0.012 0.000 1.051 231 L CA -0.129 54.678 54.840 -0.056 0.000 0.804 231 L CB 1.274 43.220 42.059 -0.189 0.000 1.197 231 L HN 0.562 nan 8.230 nan 0.000 0.431 232 H N 2.014 121.045 119.070 -0.065 0.000 2.293 232 H HA -0.105 4.451 4.556 0.000 0.000 0.300 232 H C -0.127 175.206 175.328 0.008 0.000 1.082 232 H CA 1.465 57.506 56.048 -0.011 0.000 1.308 232 H CB 0.684 30.447 29.762 0.001 0.000 1.375 232 H HN 0.626 nan 8.280 nan 0.000 0.495 233 D N 0.121 120.438 120.400 -0.138 0.000 2.389 233 D HA 0.063 4.703 4.640 0.000 0.000 0.256 233 D C 0.996 177.296 176.300 0.000 0.000 1.239 233 D CA 0.005 53.908 54.000 -0.162 0.000 0.925 233 D CB 1.302 42.021 40.800 -0.134 0.000 1.145 233 D HN 0.392 nan 8.370 nan 0.000 0.542 234 T N 1.362 115.907 114.554 -0.014 0.000 2.821 234 T HA -0.128 4.222 4.350 0.000 0.000 0.267 234 T C 2.046 176.812 174.700 0.110 0.000 1.046 234 T CA 0.452 62.579 62.100 0.044 0.000 1.139 234 T CB 0.022 68.889 68.868 -0.002 0.000 0.871 234 T HN 0.335 nan 8.240 nan 0.000 0.454 235 I N 2.585 123.186 120.570 0.052 0.000 2.142 235 I HA -0.011 4.159 4.170 0.000 0.000 0.240 235 I C 3.026 179.176 176.117 0.056 0.000 1.078 235 I CA 1.516 62.843 61.300 0.046 0.000 1.343 235 I CB -1.945 36.065 38.000 0.017 0.000 1.046 235 I HN 0.451 nan 8.210 nan 0.000 0.405 236 G N -0.265 108.569 108.800 0.056 0.000 2.440 236 G HA2 -0.346 3.614 3.960 0.000 0.000 0.218 236 G HA3 -0.346 3.614 3.960 0.000 0.000 0.218 236 G C 1.806 176.750 174.900 0.074 0.000 1.154 236 G CA 0.952 46.087 45.100 0.058 0.000 0.767 236 G HN 0.413 nan 8.290 nan 0.000 0.552 237 Y N 1.829 122.126 120.300 -0.004 0.000 2.128 237 Y HA -0.181 4.369 4.550 0.000 0.000 0.284 237 Y C 2.464 178.352 175.900 -0.020 0.000 1.154 237 Y CA 2.224 60.317 58.100 -0.011 0.000 1.149 237 Y CB -0.165 38.294 38.460 -0.003 0.000 0.976 237 Y HN 0.190 nan 8.280 nan 0.000 0.505 238 D N -0.079 120.365 120.400 0.074 0.000 2.104 238 D HA -0.162 4.478 4.640 0.000 0.000 0.194 238 D C 2.273 178.512 176.300 -0.103 0.000 0.994 238 D CA 1.596 55.580 54.000 -0.026 0.000 0.830 238 D CB -0.285 40.555 40.800 0.067 0.000 0.959 238 D HN 0.422 nan 8.370 nan 0.000 0.452 239 R N -0.059 120.408 120.500 -0.055 0.000 2.092 239 R HA -0.038 4.302 4.340 0.000 0.000 0.231 239 R C 2.305 178.564 176.300 -0.068 0.000 1.119 239 R CA 1.285 57.359 56.100 -0.042 0.000 0.970 239 R CB -0.435 29.855 30.300 -0.016 0.000 0.864 239 R HN 0.126 nan 8.270 nan 0.000 0.440 240 T N 0.807 115.279 114.554 -0.136 0.000 2.746 240 T HA -0.102 4.248 4.350 0.000 0.000 0.267 240 T C 2.000 176.515 174.700 -0.308 0.000 1.039 240 T CA 1.370 63.332 62.100 -0.230 0.000 1.142 240 T CB -0.145 68.554 68.868 -0.281 0.000 0.866 240 T HN -0.003 nan 8.240 nan 0.000 0.444 241 V N 1.495 121.200 119.914 -0.348 0.000 2.343 241 V HA -0.173 3.947 4.120 0.000 0.000 0.247 241 V C 2.690 178.720 176.094 -0.107 0.000 1.051 241 V CA 1.820 63.973 62.300 -0.244 0.000 1.036 241 V CB -0.832 30.812 31.823 -0.298 0.000 0.654 241 V HN 0.432 nan 8.190 nan 0.000 0.451 242 S N -1.403 114.241 115.700 -0.094 0.000 2.368 242 S HA -0.241 4.229 4.470 0.000 0.000 0.225 242 S C 1.967 176.579 174.600 0.020 0.000 1.030 242 S CA 1.580 59.757 58.200 -0.038 0.000 0.999 242 S CB -0.514 62.674 63.200 -0.021 0.000 0.844 242 S HN 0.747 nan 8.310 nan 0.000 0.459 243 H N 1.027 120.057 119.070 -0.066 0.000 2.357 243 H HA 0.018 4.574 4.556 0.000 0.000 0.301 243 H C 2.085 177.426 175.328 0.022 0.000 1.082 243 H CA 1.430 57.471 56.048 -0.012 0.000 1.342 243 H CB -0.213 29.538 29.762 -0.018 0.000 1.389 243 H HN 0.332 nan 8.280 nan 0.000 0.511 244 I N 0.612 121.075 120.570 -0.178 0.000 2.118 244 I HA -0.332 3.838 4.170 0.000 0.000 0.241 244 I C 3.017 179.158 176.117 0.040 0.000 1.070 244 I CA 1.572 62.783 61.300 -0.148 0.000 1.327 244 I CB -0.345 37.548 38.000 -0.177 0.000 1.034 244 I HN 0.238 nan 8.210 nan 0.000 0.405 245 R N 0.650 121.214 120.500 0.108 0.000 2.080 245 R HA -0.252 4.088 4.340 0.000 0.000 0.236 245 R C 2.483 178.814 176.300 0.053 0.000 1.137 245 R CA 1.868 58.046 56.100 0.130 0.000 0.943 245 R CB -0.420 29.858 30.300 -0.038 0.000 0.846 245 R HN 0.342 nan 8.270 nan 0.000 0.431 246 Q N -0.111 119.694 119.800 0.009 0.000 2.061 246 Q HA -0.263 4.078 4.340 0.000 0.000 0.204 246 Q C 1.839 177.830 176.000 -0.015 0.000 0.984 246 Q CA 2.019 57.821 55.803 -0.002 0.000 0.846 246 Q CB -0.554 28.198 28.738 0.025 0.000 0.902 246 Q HN 0.562 nan 8.270 nan 0.000 0.421 247 Y N 0.495 120.681 120.300 -0.189 0.000 2.163 247 Y HA -0.115 4.435 4.550 0.000 0.000 0.288 247 Y C 2.269 178.109 175.900 -0.099 0.000 1.136 247 Y CA 2.094 60.084 58.100 -0.183 0.000 1.147 247 Y CB -0.469 37.807 38.460 -0.306 0.000 0.987 247 Y HN 0.226 nan 8.280 nan 0.000 0.509 248 A N -0.118 122.790 122.820 0.147 0.000 1.897 248 A HA -0.122 4.198 4.320 0.000 0.000 0.215 248 A C 2.081 179.654 177.584 -0.017 0.000 1.181 248 A CA 1.659 53.743 52.037 0.079 0.000 0.620 248 A CB -0.589 18.453 19.000 0.069 0.000 0.821 248 A HN 0.585 nan 8.150 nan 0.000 0.443 249 E N -0.328 119.871 120.200 -0.001 0.000 2.072 249 E HA -0.089 4.261 4.350 0.000 0.000 0.190 249 E C 2.285 178.850 176.600 -0.058 0.000 0.982 249 E CA 1.098 57.488 56.400 -0.016 0.000 0.803 249 E CB -0.114 29.590 29.700 0.006 0.000 0.755 249 E HN 0.528 nan 8.360 nan 0.000 0.453 250 S N 0.589 116.237 115.700 -0.087 0.000 2.370 250 S HA -0.105 4.366 4.470 0.000 0.000 0.226 250 S C 1.206 175.732 174.600 -0.123 0.000 1.033 250 S CA 1.018 59.156 58.200 -0.103 0.000 1.011 250 S CB -0.014 63.108 63.200 -0.129 0.000 0.852 250 S HN 0.114 nan 8.310 nan 0.000 0.457 251 R N 0.308 120.706 120.500 -0.170 0.000 2.650 251 R HA 0.372 4.712 4.340 0.000 0.000 0.232 251 R C 0.503 176.736 176.300 -0.111 0.000 1.247 251 R CA -0.013 55.993 56.100 -0.157 0.000 1.061 251 R CB 0.062 30.232 30.300 -0.217 0.000 1.279 251 R HN -0.053 nan 8.270 nan 0.000 0.549 252 S N 0.061 115.695 115.700 -0.110 0.000 2.751 252 S HA 0.304 4.775 4.470 0.000 0.000 0.247 252 S C -0.604 173.915 174.600 -0.135 0.000 1.103 252 S CA -0.402 57.737 58.200 -0.101 0.000 1.090 252 S CB 0.029 63.175 63.200 -0.090 0.000 0.928 252 S HN 0.210 nan 8.310 nan 0.000 0.502 253 L N 1.953 123.098 121.223 -0.130 0.000 2.380 253 L HA 0.317 4.658 4.340 0.000 0.000 0.273 253 L C 0.551 177.315 176.870 -0.176 0.000 1.138 253 L CA -0.120 54.614 54.840 -0.177 0.000 0.832 253 L CB 0.385 42.389 42.059 -0.092 0.000 1.124 253 L HN 0.053 nan 8.230 nan 0.000 0.454 254 T N 2.535 116.919 114.554 -0.283 0.000 2.761 254 T HA 0.211 4.561 4.350 0.000 0.000 0.296 254 T C 0.196 174.813 174.700 -0.137 0.000 0.934 254 T CA -0.497 61.496 62.100 -0.179 0.000 1.091 254 T CB 0.912 69.685 68.868 -0.158 0.000 0.896 254 T HN 0.229 nan 8.240 nan 0.000 0.515 255 V N 5.551 125.288 119.914 -0.295 0.000 2.479 255 V HA 0.118 4.239 4.120 0.000 0.000 0.281 255 V C 0.030 175.658 176.094 -0.776 0.000 1.031 255 V CA -0.543 61.426 62.300 -0.552 0.000 1.038 255 V CB 0.266 31.572 31.823 -0.861 0.000 0.981 255 V HN 0.554 nan 8.190 nan 0.000 0.478 256 L N 6.761 127.638 121.223 -0.576 0.000 2.265 256 L HA 0.537 4.877 4.340 0.000 0.000 0.289 256 L C -0.111 176.511 176.870 -0.414 0.000 1.033 256 L CA -0.180 54.361 54.840 -0.499 0.000 0.814 256 L CB 0.628 42.418 42.059 -0.449 0.000 1.203 256 L HN 0.393 nan 8.230 nan 0.000 0.423 257 F N 0.768 120.707 119.950 -0.019 0.000 2.378 257 F HA 0.399 4.927 4.527 0.001 0.000 0.319 257 F C 1.694 177.530 175.800 0.060 0.000 1.155 257 F CA 0.026 58.035 58.000 0.015 0.000 1.157 257 F CB 0.364 39.389 39.000 0.042 0.000 1.252 257 F HN 0.588 nan 8.300 nan 0.000 0.550 258 G N -0.760 108.207 108.800 0.277 0.000 2.402 258 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 258 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 258 G C 0.477 175.157 174.900 -0.366 0.000 1.162 258 G CA 0.758 45.863 45.100 0.008 0.000 0.777 258 G HN 0.622 nan 8.290 nan 0.000 0.539 259 H N -0.482 118.728 119.070 0.235 0.000 3.083 259 H HA 0.170 4.727 4.556 0.001 0.000 0.217 259 H C -1.461 173.915 175.328 0.079 0.000 1.397 259 H CA -0.715 55.376 56.048 0.073 0.000 1.248 259 H CB 0.365 30.088 29.762 -0.066 0.000 2.199 259 H HN 0.227 nan 8.280 nan 0.000 0.521 260 D N 1.551 122.088 120.400 0.228 0.000 2.454 260 D HA 0.107 4.747 4.640 0.000 0.000 0.225 260 D C 1.325 177.766 176.300 0.236 0.000 1.081 260 D CA -0.342 53.788 54.000 0.216 0.000 0.864 260 D CB 1.175 42.144 40.800 0.282 0.000 1.040 260 D HN 0.247 nan 8.370 nan 0.000 0.517 261 R N 3.096 123.703 120.500 0.179 0.000 2.083 261 R HA -0.169 4.172 4.340 0.000 0.000 0.237 261 R C 1.656 178.081 176.300 0.209 0.000 1.137 261 R CA 1.412 57.626 56.100 0.191 0.000 0.951 261 R CB 0.154 30.529 30.300 0.124 0.000 0.851 261 R HN 0.574 nan 8.270 nan 0.000 0.434 262 E N 0.163 120.463 120.200 0.166 0.000 2.028 262 E HA -0.264 4.087 4.350 0.000 0.000 0.191 262 E C 2.070 178.772 176.600 0.170 0.000 0.988 262 E CA 1.384 57.870 56.400 0.144 0.000 0.799 262 E CB -0.068 29.701 29.700 0.115 0.000 0.755 262 E HN 0.385 nan 8.360 nan 0.000 0.447 263 Q N -0.508 119.424 119.800 0.220 0.000 2.084 263 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 263 Q C 2.039 178.185 176.000 0.244 0.000 0.978 263 Q CA 1.551 57.499 55.803 0.241 0.000 0.844 263 Q CB -0.238 28.698 28.738 0.331 0.000 0.898 263 Q HN 0.342 nan 8.270 nan 0.000 0.426 264 F N 0.774 120.805 119.950 0.136 0.000 2.134 264 F HA -0.123 4.404 4.527 0.000 0.000 0.299 264 F C 2.123 177.980 175.800 0.096 0.000 1.097 264 F CA 1.335 59.406 58.000 0.119 0.000 1.264 264 F CB -0.599 38.474 39.000 0.121 0.000 1.001 264 F HN 0.178 nan 8.300 nan 0.000 0.479 265 A N -0.533 122.342 122.820 0.093 0.000 1.978 265 A HA -0.231 4.090 4.320 0.000 0.000 0.220 265 A C 2.345 179.910 177.584 -0.031 0.000 1.170 265 A CA 2.080 54.119 52.037 0.004 0.000 0.636 265 A CB -1.332 17.706 19.000 0.064 0.000 0.810 265 A HN 0.493 nan 8.150 nan 0.000 0.448 266 S N -0.758 114.951 115.700 0.013 0.000 2.481 266 S HA 0.145 4.615 4.470 0.000 0.000 0.231 266 S C 0.671 175.287 174.600 0.026 0.000 0.996 266 S CA -0.024 58.196 58.200 0.033 0.000 0.942 266 S CB -0.614 62.633 63.200 0.079 0.000 0.768 266 S HN 0.386 nan 8.310 nan 0.000 0.520 267 L N 1.609 122.805 121.223 -0.045 0.000 2.371 267 L HA 0.398 4.739 4.340 0.000 0.000 0.272 267 L C -0.258 176.592 176.870 -0.033 0.000 1.124 267 L CA -0.854 53.986 54.840 0.000 0.000 0.816 267 L CB 0.564 42.544 42.059 -0.131 0.000 1.129 267 L HN 0.151 nan 8.230 nan 0.000 0.448 268 I N 4.085 124.706 120.570 0.085 0.000 2.517 268 I HA 0.009 4.179 4.170 0.000 0.000 0.285 268 I C 0.467 176.583 176.117 -0.002 0.000 1.106 268 I CA 0.242 61.511 61.300 -0.052 0.000 1.402 268 I CB 0.054 37.891 38.000 -0.272 0.000 1.399 268 I HN 0.395 nan 8.210 nan 0.000 0.535 269 K N 4.171 124.545 120.400 -0.043 0.000 2.090 269 K HA 0.233 4.553 4.320 0.000 0.000 0.250 269 K C 1.324 177.981 176.600 0.095 0.000 1.004 269 K CA -0.200 56.087 56.287 -0.000 0.000 0.919 269 K CB 0.731 33.210 32.500 -0.035 0.000 1.045 269 K HN 0.638 nan 8.250 nan 0.000 0.471 270 S N -0.450 115.349 115.700 0.165 0.000 2.440 270 S HA -0.176 4.294 4.470 0.000 0.000 0.238 270 S C 1.529 176.249 174.600 0.200 0.000 1.010 270 S CA 1.935 60.304 58.200 0.282 0.000 0.972 270 S CB -0.721 62.611 63.200 0.219 0.000 0.774 270 S HN 0.691 nan 8.310 nan 0.000 0.501 271 T N -1.515 113.103 114.554 0.107 0.000 3.023 271 T HA 0.066 4.416 4.350 0.000 0.000 0.266 271 T C 1.042 175.781 174.700 0.064 0.000 1.093 271 T CA 0.976 63.119 62.100 0.071 0.000 1.129 271 T CB -0.187 68.704 68.868 0.039 0.000 0.899 271 T HN 0.375 nan 8.240 nan 0.000 0.491 272 D N 0.761 121.194 120.400 0.055 0.000 2.463 272 D HA 0.368 5.008 4.640 0.000 0.000 0.237 272 D C 1.218 177.512 176.300 -0.010 0.000 1.013 272 D CA 0.817 54.823 54.000 0.010 0.000 0.910 272 D CB 0.671 41.454 40.800 -0.028 0.000 1.080 272 D HN 0.577 nan 8.370 nan 0.000 0.498 273 G N -0.324 108.478 108.800 0.004 0.000 2.578 273 G HA2 0.493 4.454 3.960 0.000 0.000 0.302 273 G HA3 0.493 4.454 3.960 0.000 0.000 0.302 273 G C -1.760 173.118 174.900 -0.036 0.000 1.243 273 G CA -0.625 44.404 45.100 -0.118 0.000 0.843 273 G HN 0.104 nan 8.290 nan 0.000 0.486 274 F N -2.451 117.318 119.950 -0.302 0.000 2.779 274 F HA 0.809 5.336 4.527 0.001 0.000 0.316 274 F C -1.947 173.596 175.800 -0.428 0.000 1.164 274 F CA -2.040 55.673 58.000 -0.479 0.000 0.924 274 F CB 1.002 39.353 39.000 -1.081 0.000 1.348 274 F HN 0.470 nan 8.300 nan 0.000 0.467 275 Y N 0.841 121.150 120.300 0.015 0.000 2.361 275 Y HA 0.581 5.131 4.550 0.000 0.000 0.332 275 Y C 0.139 176.147 175.900 0.179 0.000 1.101 275 Y CA -0.606 57.541 58.100 0.077 0.000 1.137 275 Y CB 1.611 40.176 38.460 0.175 0.000 1.207 275 Y HN 0.729 nan 8.280 nan 0.000 0.463 276 E N 0.000 120.361 120.200 0.269 0.000 2.725 276 E HA 0.000 4.350 4.350 0.000 0.000 0.291 276 E CA 0.000 56.529 56.400 0.215 0.000 0.976 276 E CB 0.000 29.843 29.700 0.238 0.000 0.812 276 E HN 0.000 nan 8.360 nan 0.000 0.440