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 2ovl_1_A DATA FIRST_RESID 3 DATA SEQUENCE LIERVRTDLY RIPLPTRLTD STHGAXXDFE LITVRIEDSD GATGLGYTYT DATA SEQUENCE VNHGGAAVAT XVDKDLRGCL LGADAEQIEK IWQSXWWRLH YAGRGGHATS DATA SEQUENCE AISAVDIALW DLKGIRARTP LWKLFGGYDP VVPVYAGGID LELPVADLKT DATA SEQUENCE QADRFLAGGF RAIKXKVGRP DLKEDVDRVS ALREHLGDSF PLXVDANXKW DATA SEQUENCE TVDGAIRAAR ALAPFDLHWI EEPTIPDDLV GNARIVRESG HTIAGGENLH DATA SEQUENCE TLYDFHNAVR AGSLTLPEPD VSNIGGYTTF RKVAALAEAN NXLLTSHGVH DATA SEQUENCE DLTVHALASV PHRTYXEAHX XXLHAYXAEP XAVTDGCVSA PDRPGHGVVL DATA SEQUENCE DFERLGRLAV 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.868 176.870 -0.003 0.000 1.165 3 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 3 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 4 I N 1.948 122.518 120.570 0.000 0.000 2.416 4 I HA 0.109 4.277 4.170 -0.004 0.000 0.288 4 I C 0.867 176.986 176.117 0.004 0.000 1.051 4 I CA 0.333 61.635 61.300 0.003 0.000 1.375 4 I CB 1.151 39.156 38.000 0.008 0.000 1.407 4 I HN 0.739 nan 8.210 nan 0.000 0.516 5 E N 5.548 125.749 120.200 0.002 0.000 2.413 5 E HA 0.216 4.564 4.350 -0.004 0.000 0.203 5 E C -0.084 176.517 176.600 0.001 0.000 0.957 5 E CA 0.163 56.563 56.400 0.001 0.000 0.950 5 E CB 0.773 30.472 29.700 -0.001 0.000 0.957 5 E HN 0.529 nan 8.360 nan 0.000 0.497 6 R N 0.342 120.844 120.500 0.002 0.000 2.604 6 R HA 0.443 4.781 4.340 -0.004 0.000 0.270 6 R C -1.540 174.764 176.300 0.006 0.000 1.052 6 R CA -0.488 55.613 56.100 0.001 0.000 0.902 6 R CB 2.739 33.036 30.300 -0.005 0.000 1.233 6 R HN -0.184 nan 8.270 nan 0.000 0.455 7 V N 2.977 122.896 119.914 0.008 0.000 2.447 7 V HA 0.464 4.582 4.120 -0.004 0.000 0.292 7 V C -0.379 175.722 176.094 0.011 0.000 1.021 7 V CA -0.768 61.541 62.300 0.016 0.000 0.850 7 V CB 1.721 33.557 31.823 0.023 0.000 1.005 7 V HN 0.590 nan 8.190 nan 0.000 0.426 8 R N 2.506 123.012 120.500 0.009 0.000 2.295 8 R HA 0.659 4.997 4.340 -0.004 0.000 0.324 8 R C -0.595 175.722 176.300 0.029 0.000 0.968 8 R CA -0.405 55.695 56.100 -0.000 0.000 0.837 8 R CB 1.923 32.199 30.300 -0.040 0.000 1.133 8 R HN 0.666 nan 8.270 nan 0.000 0.450 9 T N 2.315 116.887 114.554 0.029 0.000 2.794 9 T HA 0.344 4.692 4.350 -0.004 0.000 0.280 9 T C -0.648 174.070 174.700 0.028 0.000 0.987 9 T CA -0.728 61.403 62.100 0.051 0.000 0.993 9 T CB 1.364 70.255 68.868 0.038 0.000 0.939 9 T HN 0.388 nan 8.240 nan 0.000 0.449 10 D N 1.956 122.392 120.400 0.061 0.000 2.819 10 D HA 0.428 5.066 4.640 -0.004 0.000 0.232 10 D C -1.218 174.979 176.300 -0.172 0.000 1.160 10 D CA -0.564 53.390 54.000 -0.078 0.000 0.858 10 D CB 2.979 43.803 40.800 0.040 0.000 1.610 10 D HN 0.281 nan 8.370 nan 0.000 0.481 11 L N 2.531 123.505 121.223 -0.414 0.000 2.325 11 L HA 0.453 4.791 4.340 -0.004 0.000 0.281 11 L C -1.866 174.684 176.870 -0.533 0.000 1.004 11 L CA -0.317 54.345 54.840 -0.296 0.000 0.823 11 L CB 0.826 42.799 42.059 -0.144 0.000 1.236 11 L HN 0.263 nan 8.230 nan 0.000 0.415 12 Y N 3.295 123.575 120.300 -0.033 0.000 2.524 12 Y HA 0.610 5.158 4.550 -0.004 0.000 0.344 12 Y C -0.088 175.720 175.900 -0.153 0.000 1.012 12 Y CA -0.855 57.181 58.100 -0.107 0.000 1.068 12 Y CB 1.705 40.058 38.460 -0.178 0.000 1.249 12 Y HN 0.477 nan 8.280 nan 0.000 0.468 13 R N 2.378 122.859 120.500 -0.031 0.000 2.335 13 R HA 0.486 4.824 4.340 -0.004 0.000 0.302 13 R C -1.715 174.430 176.300 -0.259 0.000 1.147 13 R CA -0.623 55.392 56.100 -0.142 0.000 1.111 13 R CB 0.010 30.255 30.300 -0.091 0.000 1.122 13 R HN 0.608 nan 8.270 nan 0.000 0.557 14 I N 6.843 127.086 120.570 -0.545 0.000 2.396 14 I HA 0.198 4.366 4.170 -0.004 0.000 0.289 14 I C -1.799 174.019 176.117 -0.499 0.000 1.056 14 I CA -2.433 58.487 61.300 -0.634 0.000 1.365 14 I CB 1.055 38.431 38.000 -1.040 0.000 1.407 14 I HN 0.440 nan 8.210 nan 0.000 0.509 15 P HA 0.234 nan 4.420 nan 0.000 0.284 15 P C -0.834 176.475 177.300 0.016 0.000 1.253 15 P CA -0.464 62.593 63.100 -0.071 0.000 0.800 15 P CB 0.990 32.675 31.700 -0.025 0.000 0.961 16 L N 5.504 126.773 121.223 0.077 0.000 2.326 16 L HA 0.244 4.582 4.340 -0.004 0.000 0.278 16 L C -0.261 176.659 176.870 0.083 0.000 1.092 16 L CA -1.661 53.259 54.840 0.133 0.000 0.810 16 L CB 0.727 42.886 42.059 0.166 0.000 1.153 16 L HN 0.326 nan 8.230 nan 0.000 0.439 17 P HA -0.064 nan 4.420 nan 0.000 0.219 17 P C 0.267 177.590 177.300 0.039 0.000 1.146 17 P CA 1.041 64.171 63.100 0.049 0.000 0.808 17 P CB 0.277 32.005 31.700 0.046 0.000 0.779 18 T N 0.123 114.705 114.554 0.048 0.000 2.896 18 T HA 0.353 4.701 4.350 -0.004 0.000 0.297 18 T C -0.409 174.319 174.700 0.047 0.000 1.108 18 T CA -0.726 61.396 62.100 0.036 0.000 1.004 18 T CB 1.871 70.753 68.868 0.024 0.000 1.159 18 T HN -0.222 nan 8.240 nan 0.000 0.499 19 R N 2.495 123.017 120.500 0.036 0.000 2.272 19 R HA 0.324 4.662 4.340 -0.004 0.000 0.334 19 R C -0.258 176.066 176.300 0.041 0.000 1.117 19 R CA -0.306 55.820 56.100 0.043 0.000 0.966 19 R CB -0.915 29.405 30.300 0.032 0.000 1.049 19 R HN 0.504 nan 8.270 nan 0.000 0.477 20 L N 2.169 123.427 121.223 0.058 0.000 2.436 20 L HA 0.396 4.734 4.340 -0.004 0.000 0.265 20 L C 0.906 177.798 176.870 0.036 0.000 1.168 20 L CA -0.173 54.697 54.840 0.050 0.000 0.815 20 L CB 0.804 42.907 42.059 0.074 0.000 1.109 20 L HN 0.564 nan 8.230 nan 0.000 0.462 21 T N -1.894 112.665 114.554 0.009 0.000 2.923 21 T HA 0.642 4.990 4.350 -0.004 0.000 0.311 21 T C -1.146 173.516 174.700 -0.063 0.000 1.183 21 T CA -1.013 61.075 62.100 -0.021 0.000 1.020 21 T CB 2.392 71.250 68.868 -0.015 0.000 1.165 21 T HN 0.674 nan 8.240 nan 0.000 0.482 22 D N -0.108 120.216 120.400 -0.128 0.000 2.732 22 D HA 0.489 5.127 4.640 -0.004 0.000 0.292 22 D C 1.290 177.483 176.300 -0.179 0.000 1.135 22 D CA -0.248 53.646 54.000 -0.177 0.000 1.071 22 D CB 0.755 41.392 40.800 -0.272 0.000 1.457 22 D HN 0.516 nan 8.370 nan 0.000 0.547 23 S N -1.568 114.019 115.700 -0.188 0.000 2.453 23 S HA -0.090 4.378 4.470 -0.004 0.000 0.231 23 S C 1.250 175.777 174.600 -0.122 0.000 1.005 23 S CA 1.440 59.550 58.200 -0.151 0.000 0.949 23 S CB -0.939 62.145 63.200 -0.195 0.000 0.774 23 S HN 0.598 nan 8.310 nan 0.000 0.510 24 T N 0.500 114.955 114.554 -0.164 0.000 3.033 24 T HA 0.130 4.478 4.350 -0.004 0.000 0.248 24 T C 1.123 175.882 174.700 0.099 0.000 1.040 24 T CA 0.722 62.812 62.100 -0.016 0.000 1.133 24 T CB -0.289 68.651 68.868 0.120 0.000 0.895 24 T HN 0.799 nan 8.240 nan 0.000 0.465 25 H N -0.403 118.681 119.070 0.023 0.000 3.007 25 H HA 0.472 5.026 4.556 -0.004 0.000 0.251 25 H C 1.898 177.260 175.328 0.058 0.000 1.188 25 H CA -0.155 55.924 56.048 0.052 0.000 1.017 25 H CB -0.695 29.115 29.762 0.079 0.000 1.805 25 H HN 0.310 nan 8.280 nan 0.000 0.659 26 G N 2.301 111.060 108.800 -0.068 0.000 2.960 26 G HA2 -0.459 3.499 3.960 -0.004 0.000 0.269 26 G HA3 -0.459 3.499 3.960 -0.004 0.000 0.269 26 G C 1.063 175.987 174.900 0.040 0.000 1.073 26 G CA 2.217 47.297 45.100 -0.034 0.000 0.743 26 G HN 0.782 nan 8.290 nan 0.000 0.661 31 F N -1.529 118.454 119.950 0.055 0.000 2.588 31 F HA 0.760 5.285 4.527 -0.003 0.000 0.314 31 F C -0.618 175.236 175.800 0.090 0.000 1.069 31 F CA -1.093 56.964 58.000 0.094 0.000 0.931 31 F CB 1.678 40.756 39.000 0.130 0.000 1.260 31 F HN 0.239 nan 8.300 nan 0.000 0.465 32 E N 2.458 122.825 120.200 0.279 0.000 2.259 32 E HA 0.457 4.805 4.350 -0.004 0.000 0.281 32 E C -1.448 175.358 176.600 0.343 0.000 1.027 32 E CA -0.876 55.632 56.400 0.179 0.000 0.838 32 E CB 2.085 31.871 29.700 0.143 0.000 1.066 32 E HN 0.607 nan 8.360 nan 0.000 0.401 33 L N 4.172 125.538 121.223 0.238 0.000 2.333 33 L HA 0.440 4.778 4.340 -0.004 0.000 0.280 33 L C -1.576 175.468 176.870 0.290 0.000 1.004 33 L CA -0.532 54.500 54.840 0.320 0.000 0.820 33 L CB 1.072 43.256 42.059 0.208 0.000 1.247 33 L HN 0.402 nan 8.230 nan 0.000 0.416 34 I N 4.200 124.950 120.570 0.300 0.000 2.355 34 I HA 0.486 4.654 4.170 -0.004 0.000 0.288 34 I C 0.246 176.557 176.117 0.324 0.000 0.999 34 I CA -0.129 61.323 61.300 0.252 0.000 1.163 34 I CB 1.806 39.918 38.000 0.187 0.000 1.316 34 I HN 0.713 nan 8.210 nan 0.000 0.454 35 T N 3.270 118.039 114.554 0.358 0.000 2.895 35 T HA 0.857 5.205 4.350 -0.004 0.000 0.283 35 T C -0.448 174.446 174.700 0.323 0.000 1.014 35 T CA -0.760 61.594 62.100 0.423 0.000 1.037 35 T CB 1.697 70.915 68.868 0.582 0.000 1.006 35 T HN 0.197 nan 8.240 nan 0.000 0.468 36 V N 2.760 122.858 119.914 0.306 0.000 2.525 36 V HA 0.535 4.652 4.120 -0.004 0.000 0.299 36 V C -0.225 175.985 176.094 0.194 0.000 1.034 36 V CA -0.936 61.486 62.300 0.204 0.000 0.863 36 V CB 1.662 33.587 31.823 0.170 0.000 0.999 36 V HN 0.883 nan 8.190 nan 0.000 0.423 37 R N 5.096 125.665 120.500 0.115 0.000 2.360 37 R HA 0.657 4.995 4.340 -0.004 0.000 0.318 37 R C -1.266 175.063 176.300 0.050 0.000 0.950 37 R CA -0.675 55.469 56.100 0.074 0.000 0.837 37 R CB 1.770 32.051 30.300 -0.032 0.000 1.165 37 R HN 0.475 nan 8.270 nan 0.000 0.458 38 I N 2.515 123.122 120.570 0.061 0.000 2.362 38 I HA 0.267 4.435 4.170 -0.004 0.000 0.289 38 I C 0.111 176.244 176.117 0.026 0.000 0.994 38 I CA -0.506 60.819 61.300 0.042 0.000 1.158 38 I CB 1.522 39.554 38.000 0.052 0.000 1.315 38 I HN 0.634 nan 8.210 nan 0.000 0.451 39 E N 5.299 125.507 120.200 0.013 0.000 2.151 39 E HA 0.318 4.666 4.350 -0.004 0.000 0.275 39 E C -0.990 175.611 176.600 0.002 0.000 0.936 39 E CA -0.596 55.807 56.400 0.005 0.000 0.777 39 E CB 1.583 31.282 29.700 -0.002 0.000 1.108 39 E HN 0.644 nan 8.360 nan 0.000 0.401 40 D N 1.804 122.204 120.400 -0.001 0.000 2.466 40 D HA 0.021 4.659 4.640 -0.004 0.000 0.262 40 D C 0.868 177.165 176.300 -0.005 0.000 1.177 40 D CA -0.386 53.612 54.000 -0.004 0.000 1.035 40 D CB 0.807 41.601 40.800 -0.009 0.000 1.105 40 D HN 0.312 nan 8.370 nan 0.000 0.551 41 S N -1.385 114.311 115.700 -0.006 0.000 2.537 41 S HA -0.134 4.334 4.470 -0.004 0.000 0.240 41 S C 0.510 175.106 174.600 -0.006 0.000 0.981 41 S CA 0.555 58.752 58.200 -0.005 0.000 0.948 41 S CB -0.335 62.862 63.200 -0.005 0.000 0.759 41 S HN 0.474 nan 8.310 nan 0.000 0.531 42 D N 0.766 121.162 120.400 -0.007 0.000 2.363 42 D HA 0.283 4.921 4.640 -0.004 0.000 0.214 42 D C 1.442 177.739 176.300 -0.006 0.000 1.093 42 D CA 0.636 54.632 54.000 -0.007 0.000 0.837 42 D CB 0.347 41.141 40.800 -0.010 0.000 0.948 42 D HN 0.556 nan 8.370 nan 0.000 0.507 43 G N 0.963 109.760 108.800 -0.005 0.000 2.176 43 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.253 43 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.253 43 G C 0.618 175.516 174.900 -0.003 0.000 0.979 43 G CA 0.171 45.269 45.100 -0.004 0.000 0.641 43 G HN 0.593 nan 8.290 nan 0.000 0.530 44 A N 0.096 122.913 122.820 -0.004 0.000 2.388 44 A HA 0.689 5.007 4.320 -0.004 0.000 0.257 44 A C 0.490 178.074 177.584 0.001 0.000 1.095 44 A CA 1.172 53.207 52.037 -0.004 0.000 0.791 44 A CB 0.544 19.538 19.000 -0.011 0.000 1.029 44 A HN 0.779 nan 8.150 nan 0.000 0.489 45 T N 1.640 116.199 114.554 0.008 0.000 2.812 45 T HA 0.600 4.948 4.350 -0.004 0.000 0.282 45 T C 0.295 175.017 174.700 0.036 0.000 0.990 45 T CA 0.086 62.197 62.100 0.019 0.000 0.960 45 T CB 1.656 70.534 68.868 0.016 0.000 0.948 45 T HN 1.003 nan 8.240 nan 0.000 0.438 46 G N 1.889 110.719 108.800 0.050 0.000 2.371 46 G HA2 0.619 4.577 3.960 -0.004 0.000 0.326 46 G HA3 0.619 4.577 3.960 -0.004 0.000 0.326 46 G C -1.129 173.866 174.900 0.157 0.000 1.127 46 G CA -0.505 44.640 45.100 0.075 0.000 0.885 46 G HN 0.626 nan 8.290 nan 0.000 0.477 47 L N 1.908 123.284 121.223 0.254 0.000 2.317 47 L HA 0.903 5.241 4.340 -0.004 0.000 0.281 47 L C 0.250 177.398 176.870 0.463 0.000 1.024 47 L CA -0.303 54.775 54.840 0.396 0.000 0.810 47 L CB 1.846 44.216 42.059 0.519 0.000 1.240 47 L HN 0.705 nan 8.230 nan 0.000 0.427 48 G N 3.262 112.285 108.800 0.371 0.000 2.696 48 G HA2 0.641 4.599 3.960 -0.004 0.000 0.295 48 G HA3 0.641 4.599 3.960 -0.004 0.000 0.295 48 G C -2.165 172.922 174.900 0.311 0.000 1.398 48 G CA -0.349 44.895 45.100 0.241 0.000 0.920 48 G HN 0.857 nan 8.290 nan 0.000 0.492 49 Y N -1.891 118.506 120.300 0.161 0.000 2.624 49 Y HA 0.850 5.398 4.550 -0.003 0.000 0.334 49 Y C -0.523 175.478 175.900 0.168 0.000 1.155 49 Y CA -1.139 57.064 58.100 0.171 0.000 1.046 49 Y CB 1.513 40.076 38.460 0.172 0.000 1.316 49 Y HN 0.783 nan 8.280 nan 0.000 0.457 50 T N 0.826 115.625 114.554 0.407 0.000 2.778 50 T HA 0.774 5.122 4.350 -0.004 0.000 0.293 50 T C -1.997 172.964 174.700 0.434 0.000 1.144 50 T CA -0.462 61.831 62.100 0.321 0.000 1.010 50 T CB 1.415 70.355 68.868 0.120 0.000 1.325 50 T HN 1.115 nan 8.240 nan 0.000 0.515 51 Y N -1.242 119.183 120.300 0.207 0.000 2.705 51 Y HA 0.788 5.335 4.550 -0.003 0.000 0.332 51 Y C -0.575 175.433 175.900 0.179 0.000 1.221 51 Y CA -0.827 57.412 58.100 0.231 0.000 1.059 51 Y CB 1.038 39.659 38.460 0.268 0.000 1.298 51 Y HN 0.820 nan 8.280 nan 0.000 0.459 52 T N -1.025 113.696 114.554 0.278 0.000 2.838 52 T HA 0.679 5.027 4.350 -0.004 0.000 0.292 52 T C -1.180 173.719 174.700 0.332 0.000 1.113 52 T CA -0.485 61.709 62.100 0.157 0.000 1.008 52 T CB 1.251 70.209 68.868 0.150 0.000 1.259 52 T HN 1.489 nan 8.240 nan 0.000 0.520 53 V N 0.340 120.393 119.914 0.232 0.000 2.334 53 V HA 0.568 4.686 4.120 -0.004 0.000 0.281 53 V C 0.575 176.776 176.094 0.179 0.000 1.016 53 V CA -0.375 62.082 62.300 0.261 0.000 0.832 53 V CB -0.496 31.476 31.823 0.248 0.000 0.999 53 V HN 1.145 nan 8.190 nan 0.000 0.439 54 N N 1.930 120.699 118.700 0.114 0.000 2.624 54 N HA -0.243 4.495 4.740 -0.004 0.000 0.222 54 N C -0.066 175.172 175.510 -0.453 0.000 0.908 54 N CA 2.319 55.288 53.050 -0.134 0.000 1.919 54 N CB -0.920 37.533 38.487 -0.058 0.000 0.893 54 N HN 0.958 nan 8.380 nan 0.000 0.549 55 H N -2.661 116.462 119.070 0.089 0.000 2.980 55 H HA 0.538 5.092 4.556 -0.004 0.000 0.367 55 H C 0.889 176.269 175.328 0.087 0.000 1.206 55 H CA 0.039 56.127 56.048 0.066 0.000 1.126 55 H CB 1.950 31.737 29.762 0.043 0.000 1.838 55 H HN 0.237 nan 8.280 nan 0.000 0.552 56 G N -0.168 108.731 108.800 0.165 0.000 2.176 56 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.253 56 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.253 56 G C 1.379 176.329 174.900 0.084 0.000 0.979 56 G CA 0.669 45.804 45.100 0.059 0.000 0.641 56 G HN 1.040 nan 8.290 nan 0.000 0.530 57 G N 0.855 109.711 108.800 0.095 0.000 2.459 57 G HA2 0.162 4.120 3.960 -0.004 0.000 0.217 57 G HA3 0.162 4.120 3.960 -0.004 0.000 0.217 57 G C 2.033 176.961 174.900 0.047 0.000 1.183 57 G CA 2.787 47.940 45.100 0.089 0.000 0.776 57 G HN 1.614 nan 8.290 nan 0.000 0.552 58 A N 1.074 123.904 122.820 0.016 0.000 1.933 58 A HA 0.247 4.565 4.320 -0.004 0.000 0.218 58 A C 2.808 180.385 177.584 -0.012 0.000 1.175 58 A CA 2.285 54.319 52.037 -0.005 0.000 0.628 58 A CB -0.739 18.252 19.000 -0.014 0.000 0.814 58 A HN 0.816 nan 8.150 nan 0.000 0.444 59 A N -0.508 122.294 122.820 -0.030 0.000 1.877 59 A HA -0.010 4.308 4.320 -0.004 0.000 0.216 59 A C 2.238 179.812 177.584 -0.017 0.000 1.186 59 A CA 1.825 53.827 52.037 -0.058 0.000 0.620 59 A CB -0.973 17.930 19.000 -0.163 0.000 0.822 59 A HN 0.396 nan 8.150 nan 0.000 0.443 60 V N -0.063 119.868 119.914 0.028 0.000 2.295 60 V HA -0.261 3.857 4.120 -0.004 0.000 0.246 60 V C 3.073 179.193 176.094 0.043 0.000 1.049 60 V CA 2.010 64.346 62.300 0.061 0.000 1.024 60 V CB -1.336 30.547 31.823 0.101 0.000 0.648 60 V HN 0.618 nan 8.190 nan 0.000 0.447 61 A N -0.693 122.151 122.820 0.040 0.000 1.940 61 A HA -0.142 4.176 4.320 -0.004 0.000 0.219 61 A C 1.684 179.276 177.584 0.014 0.000 1.176 61 A CA 1.920 53.975 52.037 0.031 0.000 0.631 61 A CB -0.770 18.238 19.000 0.013 0.000 0.814 61 A HN 0.540 nan 8.150 nan 0.000 0.446 65 D N 0.887 121.296 120.400 0.015 0.000 2.117 65 D HA -0.147 4.491 4.640 -0.004 0.000 0.197 65 D C 1.887 178.189 176.300 0.004 0.000 0.987 65 D CA 1.672 55.677 54.000 0.009 0.000 0.829 65 D CB 0.241 41.043 40.800 0.004 0.000 0.961 65 D HN 0.347 nan 8.370 nan 0.000 0.460 66 K N -0.046 120.355 120.400 0.001 0.000 2.242 66 K HA 0.079 4.396 4.320 -0.004 0.000 0.200 66 K C 1.183 177.783 176.600 -0.000 0.000 1.050 66 K CA 0.607 56.893 56.287 -0.001 0.000 0.981 66 K CB 0.179 32.676 32.500 -0.005 0.000 0.795 66 K HN 0.283 nan 8.250 nan 0.000 0.477 67 D N 0.747 121.147 120.400 0.000 0.000 2.566 67 D HA 0.082 4.719 4.640 -0.004 0.000 0.253 67 D C 2.096 178.399 176.300 0.005 0.000 0.992 67 D CA 0.424 54.424 54.000 0.001 0.000 0.940 67 D CB 0.123 40.920 40.800 -0.004 0.000 1.095 67 D HN -0.005 nan 8.370 nan 0.000 0.480 68 L N 1.029 122.255 121.223 0.004 0.000 2.240 68 L HA 0.050 4.388 4.340 -0.004 0.000 0.211 68 L C 2.636 179.515 176.870 0.016 0.000 1.106 68 L CA 0.342 55.187 54.840 0.008 0.000 0.793 68 L CB -0.304 41.756 42.059 0.002 0.000 0.927 68 L HN -0.045 nan 8.230 nan 0.000 0.446 69 R N 1.167 121.676 120.500 0.015 0.000 2.113 69 R HA -0.207 4.131 4.340 -0.004 0.000 0.244 69 R C 2.152 178.462 176.300 0.016 0.000 1.142 69 R CA 1.974 58.083 56.100 0.016 0.000 0.953 69 R CB -0.642 29.665 30.300 0.012 0.000 0.860 69 R HN 0.369 nan 8.270 nan 0.000 0.438 70 G N -0.487 108.322 108.800 0.015 0.000 2.498 70 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.219 70 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.219 70 G C 1.277 176.190 174.900 0.022 0.000 1.119 70 G CA 0.840 45.950 45.100 0.016 0.000 0.766 70 G HN 0.464 nan 8.290 nan 0.000 0.552 71 C N -0.258 119.058 119.300 0.027 0.000 2.594 71 C HA 0.388 4.845 4.460 -0.004 0.000 0.265 71 C C 2.518 177.528 174.990 0.034 0.000 1.351 71 C CA -0.099 58.941 59.018 0.037 0.000 1.744 71 C CB -0.714 27.053 27.740 0.045 0.000 1.890 71 C HN 0.410 nan 8.230 nan 0.000 0.551 72 L N -0.284 120.955 121.223 0.028 0.000 2.262 72 L HA 0.199 4.537 4.340 -0.004 0.000 0.197 72 L C 0.707 177.589 176.870 0.019 0.000 1.073 72 L CA 0.389 55.244 54.840 0.026 0.000 0.800 72 L CB -0.512 41.563 42.059 0.027 0.000 0.987 72 L HN 0.113 nan 8.230 nan 0.000 0.470 73 L N 1.635 122.868 121.223 0.016 0.000 2.584 73 L HA 0.048 4.386 4.340 -0.004 0.000 0.272 73 L C 1.247 178.123 176.870 0.011 0.000 1.195 73 L CA 0.821 55.668 54.840 0.012 0.000 0.920 73 L CB -0.234 41.831 42.059 0.010 0.000 1.173 73 L HN 0.538 nan 8.230 nan 0.000 0.489 74 G N 2.191 110.996 108.800 0.008 0.000 2.176 74 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.253 74 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.253 74 G C 0.298 175.203 174.900 0.009 0.000 0.979 74 G CA 0.012 45.116 45.100 0.007 0.000 0.641 74 G HN 0.944 nan 8.290 nan 0.000 0.530 75 A N -0.184 122.643 122.820 0.011 0.000 2.279 75 A HA 0.609 4.927 4.320 -0.004 0.000 0.303 75 A C 0.018 177.606 177.584 0.006 0.000 1.108 75 A CA 0.208 52.252 52.037 0.013 0.000 0.830 75 A CB 0.731 19.744 19.000 0.021 0.000 1.106 75 A HN 0.314 nan 8.150 nan 0.000 0.493 76 D N 1.560 121.962 120.400 0.003 0.000 2.338 76 D HA 0.374 5.012 4.640 -0.004 0.000 0.255 76 D C 1.148 177.439 176.300 -0.016 0.000 1.237 76 D CA 0.595 54.591 54.000 -0.007 0.000 0.883 76 D CB 1.218 42.014 40.800 -0.008 0.000 1.087 76 D HN 0.483 nan 8.370 nan 0.000 0.485 77 A N 4.682 127.488 122.820 -0.023 0.000 2.125 77 A HA -0.133 4.184 4.320 -0.004 0.000 0.219 77 A C 1.762 179.300 177.584 -0.077 0.000 1.156 77 A CA 0.863 52.877 52.037 -0.039 0.000 0.671 77 A CB -0.154 18.826 19.000 -0.033 0.000 0.794 77 A HN 0.565 nan 8.150 nan 0.000 0.459 78 E N 0.123 120.281 120.200 -0.070 0.000 2.347 78 E HA -0.075 4.273 4.350 -0.004 0.000 0.196 78 E C 0.422 176.958 176.600 -0.107 0.000 1.008 78 E CA 0.490 56.832 56.400 -0.097 0.000 0.852 78 E CB -0.061 29.601 29.700 -0.065 0.000 0.783 78 E HN 0.745 nan 8.360 nan 0.000 0.505 79 Q N 0.709 120.468 119.800 -0.069 0.000 3.091 79 Q HA 0.236 4.574 4.340 -0.004 0.000 0.301 79 Q C 1.218 177.192 176.000 -0.043 0.000 1.337 79 Q CA -0.272 55.505 55.803 -0.044 0.000 1.083 79 Q CB 0.345 29.080 28.738 -0.005 0.000 1.477 79 Q HN 0.210 nan 8.270 nan 0.000 0.537 80 I N 0.063 120.557 120.570 -0.126 0.000 2.179 80 I HA -0.303 3.865 4.170 -0.004 0.000 0.242 80 I C 2.237 178.393 176.117 0.065 0.000 1.088 80 I CA 1.150 62.380 61.300 -0.118 0.000 1.357 80 I CB 0.042 37.778 38.000 -0.441 0.000 1.051 80 I HN 0.456 nan 8.210 nan 0.000 0.409 81 E N 1.568 121.806 120.200 0.063 0.000 2.077 81 E HA -0.274 4.074 4.350 -0.004 0.000 0.193 81 E C 1.985 178.703 176.600 0.196 0.000 0.989 81 E CA 1.546 58.028 56.400 0.137 0.000 0.800 81 E CB -0.089 29.656 29.700 0.074 0.000 0.746 81 E HN 0.172 nan 8.360 nan 0.000 0.452 82 K N 0.318 120.799 120.400 0.134 0.000 2.057 82 K HA -0.088 4.230 4.320 -0.004 0.000 0.207 82 K C 1.854 178.561 176.600 0.179 0.000 1.049 82 K CA 1.485 57.858 56.287 0.143 0.000 0.931 82 K CB -0.443 32.109 32.500 0.087 0.000 0.714 82 K HN 0.171 nan 8.250 nan 0.000 0.440 83 I N -0.342 120.322 120.570 0.155 0.000 2.252 83 I HA -0.201 3.967 4.170 -0.004 0.000 0.245 83 I C 2.194 178.440 176.117 0.215 0.000 1.102 83 I CA 1.022 62.412 61.300 0.149 0.000 1.385 83 I CB -1.386 36.672 38.000 0.098 0.000 1.064 83 I HN 0.341 nan 8.210 nan 0.000 0.414 84 W N 2.267 123.630 121.300 0.105 0.000 2.335 84 W HA -0.259 4.399 4.660 -0.004 0.000 0.311 84 W C 2.749 179.386 176.519 0.197 0.000 1.213 84 W CA 1.608 59.036 57.345 0.138 0.000 1.274 84 W CB -0.061 29.467 29.460 0.113 0.000 1.148 84 W HN 0.128 nan 8.180 nan 0.000 0.498 85 Q N 0.362 120.532 119.800 0.617 0.000 2.084 85 Q HA -0.110 4.228 4.340 -0.004 0.000 0.202 85 Q C 1.680 177.987 176.000 0.510 0.000 0.978 85 Q CA 1.496 57.668 55.803 0.615 0.000 0.844 85 Q CB -1.469 27.577 28.738 0.513 0.000 0.898 85 Q HN 0.377 nan 8.270 nan 0.000 0.426 89 W N 2.577 123.961 121.300 0.140 0.000 2.518 89 W HA 0.076 4.733 4.660 -0.005 0.000 0.273 89 W C 2.547 179.074 176.519 0.013 0.000 1.247 89 W CA 1.725 59.095 57.345 0.042 0.000 1.288 89 W CB -0.453 29.068 29.460 0.103 0.000 1.107 89 W HN -0.144 nan 8.180 nan 0.000 0.586 90 R N 0.687 121.292 120.500 0.176 0.000 2.092 90 R HA -0.090 4.248 4.340 -0.004 0.000 0.231 90 R C 1.289 177.615 176.300 0.043 0.000 1.119 90 R CA 1.326 57.489 56.100 0.105 0.000 0.970 90 R CB -0.484 29.855 30.300 0.066 0.000 0.864 90 R HN 0.204 nan 8.270 nan 0.000 0.440 91 L N 0.429 121.624 121.223 -0.047 0.000 2.872 91 L HA 0.117 4.455 4.340 -0.004 0.000 0.245 91 L C 1.592 178.342 176.870 -0.200 0.000 1.211 91 L CA -0.338 54.444 54.840 -0.096 0.000 1.013 91 L CB 0.044 42.026 42.059 -0.129 0.000 1.326 91 L HN 0.336 nan 8.230 nan 0.000 0.525 92 H N 0.333 119.223 119.070 -0.299 0.000 2.326 92 H HA -0.158 4.395 4.556 -0.004 0.000 0.301 92 H C 0.201 175.405 175.328 -0.206 0.000 1.081 92 H CA 0.843 56.615 56.048 -0.460 0.000 1.334 92 H CB 0.178 29.637 29.762 -0.505 0.000 1.385 92 H HN 0.243 nan 8.280 nan 0.000 0.504 93 Y N 0.844 121.150 120.300 0.010 0.000 2.729 93 Y HA 0.162 4.711 4.550 -0.003 0.000 0.331 93 Y C 1.072 176.923 175.900 -0.083 0.000 1.208 93 Y CA 0.995 59.099 58.100 0.006 0.000 1.521 93 Y CB -0.072 38.411 38.460 0.039 0.000 1.233 93 Y HN 0.435 nan 8.280 nan 0.000 0.539 94 A N 3.087 125.657 122.820 -0.417 0.000 3.396 94 A HA -0.283 4.035 4.320 -0.004 0.000 0.267 94 A C 1.312 178.770 177.584 -0.210 0.000 1.139 94 A CA 1.614 53.491 52.037 -0.268 0.000 1.115 94 A CB -2.236 16.722 19.000 -0.070 0.000 1.133 94 A HN 1.185 nan 8.150 nan 0.000 0.920 95 G N -1.958 106.668 108.800 -0.290 0.000 2.968 95 G HA2 0.439 4.397 3.960 -0.004 0.000 0.206 95 G HA3 0.439 4.397 3.960 -0.004 0.000 0.206 95 G C 0.518 175.144 174.900 -0.457 0.000 2.051 95 G CA 0.500 45.405 45.100 -0.325 0.000 0.773 95 G HN 1.471 nan 8.290 nan 0.000 0.741 96 R N 0.284 120.317 120.500 -0.779 0.000 3.188 96 R HA -0.044 4.294 4.340 -0.004 0.000 0.247 96 R C 0.304 176.467 176.300 -0.228 0.000 0.918 96 R CA 0.794 56.393 56.100 -0.835 0.000 0.629 96 R CB -1.652 28.119 30.300 -0.881 0.000 1.087 96 R HN 2.169 nan 8.270 nan 0.000 0.462 97 G N -1.417 107.329 108.800 -0.091 0.000 2.343 97 G HA2 0.402 4.360 3.960 -0.004 0.000 0.562 97 G HA3 0.402 4.360 3.960 -0.004 0.000 0.562 97 G C 0.315 175.217 174.900 0.004 0.000 1.269 97 G CA 0.019 45.175 45.100 0.093 0.000 1.011 97 G HN 1.445 nan 8.290 nan 0.000 0.498 98 G N -1.473 107.348 108.800 0.035 0.000 2.698 98 G HA2 0.025 3.983 3.960 -0.004 0.000 0.233 98 G HA3 0.025 3.983 3.960 -0.004 0.000 0.233 98 G C 0.599 175.374 174.900 -0.208 0.000 1.352 98 G CA 1.035 46.097 45.100 -0.063 0.000 0.879 98 G HN 2.075 nan 8.290 nan 0.000 0.567 99 H N 0.102 119.084 119.070 -0.146 0.000 2.460 99 H HA 0.102 4.656 4.556 -0.003 0.000 0.297 99 H C 2.936 178.195 175.328 -0.115 0.000 1.103 99 H CA 2.922 58.887 56.048 -0.138 0.000 1.292 99 H CB -0.390 29.320 29.762 -0.086 0.000 1.376 99 H HN 0.884 nan 8.280 nan 0.000 0.531 100 A N 0.226 123.041 122.820 -0.008 0.000 1.978 100 A HA -0.224 4.094 4.320 -0.004 0.000 0.220 100 A C 2.512 180.063 177.584 -0.054 0.000 1.170 100 A CA 2.052 54.060 52.037 -0.049 0.000 0.636 100 A CB -1.022 17.913 19.000 -0.109 0.000 0.810 100 A HN 0.620 nan 8.150 nan 0.000 0.448 101 T N -3.700 110.824 114.554 -0.049 0.000 2.951 101 T HA -0.043 4.305 4.350 -0.004 0.000 0.268 101 T C 1.933 176.625 174.700 -0.013 0.000 1.073 101 T CA 1.739 63.848 62.100 0.015 0.000 1.134 101 T CB -0.352 68.574 68.868 0.097 0.000 0.884 101 T HN 0.246 nan 8.240 nan 0.000 0.479 102 S N 1.312 116.962 115.700 -0.083 0.000 2.387 102 S HA 0.265 4.733 4.470 -0.004 0.000 0.226 102 S C 2.593 177.193 174.600 0.000 0.000 1.026 102 S CA 0.748 58.911 58.200 -0.062 0.000 0.972 102 S CB -0.698 62.429 63.200 -0.121 0.000 0.814 102 S HN 0.764 nan 8.310 nan 0.000 0.477 103 A N 1.592 124.413 122.820 0.001 0.000 1.902 103 A HA -0.055 4.263 4.320 -0.004 0.000 0.217 103 A C 2.026 179.617 177.584 0.012 0.000 1.181 103 A CA 1.218 53.266 52.037 0.019 0.000 0.623 103 A CB -0.714 18.290 19.000 0.007 0.000 0.818 103 A HN 0.488 nan 8.150 nan 0.000 0.443 104 I N -0.188 120.368 120.570 -0.025 0.000 2.226 104 I HA -0.221 3.947 4.170 -0.004 0.000 0.245 104 I C 2.656 178.796 176.117 0.038 0.000 1.100 104 I CA 1.357 62.617 61.300 -0.067 0.000 1.374 104 I CB -0.291 37.574 38.000 -0.224 0.000 1.057 104 I HN 0.240 nan 8.210 nan 0.000 0.413 105 S N 0.932 116.680 115.700 0.081 0.000 2.359 105 S HA -0.213 4.255 4.470 -0.004 0.000 0.224 105 S C 2.292 176.950 174.600 0.096 0.000 1.035 105 S CA 1.440 59.713 58.200 0.121 0.000 1.018 105 S CB -0.446 62.803 63.200 0.082 0.000 0.876 105 S HN 0.557 nan 8.310 nan 0.000 0.448 106 A N 1.242 124.112 122.820 0.083 0.000 1.883 106 A HA -0.076 4.242 4.320 -0.004 0.000 0.217 106 A C 2.380 180.043 177.584 0.131 0.000 1.186 106 A CA 1.750 53.850 52.037 0.104 0.000 0.624 106 A CB -1.015 18.065 19.000 0.132 0.000 0.822 106 A HN 0.344 nan 8.150 nan 0.000 0.444 107 V N 0.377 120.361 119.914 0.117 0.000 2.261 107 V HA -0.284 3.834 4.120 -0.004 0.000 0.246 107 V C 2.337 178.533 176.094 0.171 0.000 1.047 107 V CA 2.538 64.911 62.300 0.121 0.000 1.015 107 V CB -0.958 30.911 31.823 0.076 0.000 0.642 107 V HN 0.738 nan 8.190 nan 0.000 0.446 108 D N 0.037 120.567 120.400 0.217 0.000 2.116 108 D HA -0.210 4.428 4.640 -0.004 0.000 0.193 108 D C 1.940 178.512 176.300 0.454 0.000 0.998 108 D CA 1.800 56.016 54.000 0.360 0.000 0.836 108 D CB -0.206 40.893 40.800 0.498 0.000 0.951 108 D HN 0.451 nan 8.370 nan 0.000 0.449 109 I N 0.313 121.089 120.570 0.344 0.000 2.208 109 I HA -0.272 3.895 4.170 -0.004 0.000 0.245 109 I C 2.441 178.816 176.117 0.429 0.000 1.097 109 I CA 1.145 62.666 61.300 0.368 0.000 1.363 109 I CB -0.307 37.729 38.000 0.060 0.000 1.051 109 I HN 0.093 nan 8.210 nan 0.000 0.413 110 A N 0.674 123.672 122.820 0.296 0.000 1.930 110 A HA -0.097 4.221 4.320 -0.004 0.000 0.217 110 A C 2.283 179.981 177.584 0.189 0.000 1.175 110 A CA 1.178 53.364 52.037 0.249 0.000 0.627 110 A CB -0.687 18.429 19.000 0.192 0.000 0.815 110 A HN 0.376 nan 8.150 nan 0.000 0.443 111 L N -2.754 118.567 121.223 0.164 0.000 2.093 111 L HA -0.188 4.150 4.340 -0.004 0.000 0.208 111 L C 2.561 179.430 176.870 -0.001 0.000 1.085 111 L CA 1.165 56.026 54.840 0.035 0.000 0.755 111 L CB -0.496 41.541 42.059 -0.038 0.000 0.904 111 L HN 0.591 nan 8.230 nan 0.000 0.435 112 W N 0.602 122.012 121.300 0.183 0.000 2.388 112 W HA -0.200 4.458 4.660 -0.004 0.000 0.294 112 W C 2.407 178.929 176.519 0.006 0.000 1.212 112 W CA 1.190 58.622 57.345 0.145 0.000 1.271 112 W CB -0.219 29.425 29.460 0.308 0.000 1.126 112 W HN 0.211 nan 8.180 nan 0.000 0.535 113 D N 0.194 120.740 120.400 0.243 0.000 2.104 113 D HA -0.212 4.426 4.640 -0.004 0.000 0.194 113 D C 2.026 178.289 176.300 -0.061 0.000 0.994 113 D CA 1.327 55.298 54.000 -0.048 0.000 0.830 113 D CB -0.381 40.336 40.800 -0.139 0.000 0.959 113 D HN -0.015 nan 8.370 nan 0.000 0.452 114 L N 0.844 122.065 121.223 -0.002 0.000 2.046 114 L HA -0.082 4.255 4.340 -0.004 0.000 0.208 114 L C 2.204 179.049 176.870 -0.042 0.000 1.077 114 L CA 1.810 56.636 54.840 -0.023 0.000 0.747 114 L CB -0.657 41.396 42.059 -0.010 0.000 0.896 114 L HN -0.012 nan 8.230 nan 0.000 0.432 115 K N -1.150 119.223 120.400 -0.044 0.000 2.097 115 K HA -0.107 4.210 4.320 -0.004 0.000 0.205 115 K C 1.953 178.528 176.600 -0.040 0.000 1.050 115 K CA 1.255 57.507 56.287 -0.058 0.000 0.938 115 K CB -0.472 31.964 32.500 -0.107 0.000 0.718 115 K HN 0.462 nan 8.250 nan 0.000 0.442 116 G N 1.169 109.942 108.800 -0.046 0.000 2.408 116 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.217 116 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.217 116 G C 1.476 176.314 174.900 -0.104 0.000 1.150 116 G CA 0.655 45.690 45.100 -0.109 0.000 0.776 116 G HN 0.232 nan 8.290 nan 0.000 0.542 117 I N 0.186 120.701 120.570 -0.091 0.000 2.179 117 I HA -0.154 4.014 4.170 -0.004 0.000 0.242 117 I C 3.041 179.125 176.117 -0.054 0.000 1.088 117 I CA 0.996 62.253 61.300 -0.072 0.000 1.357 117 I CB -0.209 37.755 38.000 -0.061 0.000 1.051 117 I HN 0.083 nan 8.210 nan 0.000 0.409 118 R N 0.807 121.277 120.500 -0.049 0.000 2.096 118 R HA -0.108 4.230 4.340 -0.004 0.000 0.235 118 R C 2.181 178.455 176.300 -0.043 0.000 1.127 118 R CA 1.485 57.561 56.100 -0.041 0.000 0.968 118 R CB -0.424 29.852 30.300 -0.039 0.000 0.861 118 R HN 0.352 nan 8.270 nan 0.000 0.440 119 A N 0.784 123.572 122.820 -0.052 0.000 2.238 119 A HA 0.009 4.327 4.320 -0.004 0.000 0.208 119 A C 0.245 177.790 177.584 -0.065 0.000 1.177 119 A CA -0.047 51.957 52.037 -0.055 0.000 0.804 119 A CB -0.116 18.849 19.000 -0.059 0.000 0.823 119 A HN 0.292 nan 8.150 nan 0.000 0.482 120 R N -0.706 119.755 120.500 -0.065 0.000 3.333 120 R HA -0.140 4.198 4.340 -0.004 0.000 0.256 120 R C -0.230 176.020 176.300 -0.084 0.000 1.010 120 R CA 0.988 57.050 56.100 -0.063 0.000 0.680 120 R CB -2.803 27.469 30.300 -0.047 0.000 1.102 120 R HN 0.457 nan 8.270 nan 0.000 0.440 121 T N -0.261 114.224 114.554 -0.115 0.000 2.956 121 T HA 0.462 4.810 4.350 -0.004 0.000 0.312 121 T C -2.695 171.880 174.700 -0.208 0.000 1.151 121 T CA -1.744 60.260 62.100 -0.161 0.000 1.024 121 T CB 2.021 70.776 68.868 -0.189 0.000 1.140 121 T HN -0.045 nan 8.240 nan 0.000 0.473 122 P HA 0.195 nan 4.420 nan 0.000 0.272 122 P C 1.209 178.262 177.300 -0.412 0.000 1.223 122 P CA -0.317 62.662 63.100 -0.202 0.000 0.784 122 P CB 0.803 32.536 31.700 0.056 0.000 0.923 123 L N 1.494 122.345 121.223 -0.621 0.000 2.079 123 L HA -0.149 4.189 4.340 -0.004 0.000 0.210 123 L C 2.632 179.001 176.870 -0.835 0.000 1.081 123 L CA 1.566 55.825 54.840 -0.968 0.000 0.752 123 L CB -0.988 40.294 42.059 -1.294 0.000 0.896 123 L HN 0.597 nan 8.230 nan 0.000 0.433 124 W N 1.033 122.230 121.300 -0.171 0.000 2.350 124 W HA -0.171 4.486 4.660 -0.004 0.000 0.289 124 W C 1.731 178.227 176.519 -0.039 0.000 1.215 124 W CA 0.799 58.148 57.345 0.006 0.000 1.236 124 W CB -0.789 28.749 29.460 0.130 0.000 1.130 124 W HN 0.136 nan 8.180 nan 0.000 0.541 125 K N 0.442 120.345 120.400 -0.827 0.000 2.137 125 K HA -0.090 4.227 4.320 -0.004 0.000 0.202 125 K C 2.183 178.552 176.600 -0.385 0.000 1.052 125 K CA 0.997 56.820 56.287 -0.774 0.000 0.961 125 K CB -0.495 31.444 32.500 -0.935 0.000 0.741 125 K HN 0.004 nan 8.250 nan 0.000 0.452 126 L N 0.748 121.721 121.223 -0.418 0.000 2.079 126 L HA -0.124 4.213 4.340 -0.004 0.000 0.210 126 L C 1.643 178.454 176.870 -0.098 0.000 1.081 126 L CA 1.761 56.437 54.840 -0.273 0.000 0.752 126 L CB -0.397 41.453 42.059 -0.348 0.000 0.896 126 L HN 0.010 nan 8.230 nan 0.000 0.433 127 F N -0.261 119.603 119.950 -0.143 0.000 2.502 127 F HA 0.281 4.807 4.527 -0.002 0.000 0.298 127 F C 2.120 177.890 175.800 -0.051 0.000 1.111 127 F CA 0.482 58.398 58.000 -0.139 0.000 1.445 127 F CB -0.585 38.309 39.000 -0.177 0.000 1.081 127 F HN 0.280 nan 8.300 nan 0.000 0.558 128 G N -1.691 107.187 108.800 0.131 0.000 3.675 128 G HA2 0.229 4.187 3.960 -0.004 0.000 0.206 128 G HA3 0.229 4.187 3.960 -0.004 0.000 0.206 128 G C 0.585 175.543 174.900 0.096 0.000 1.086 128 G CA 0.039 45.200 45.100 0.103 0.000 0.894 128 G HN 0.805 nan 8.290 nan 0.000 0.412 129 G N -0.550 108.364 108.800 0.190 0.000 3.445 129 G HA2 0.143 4.101 3.960 -0.004 0.000 0.680 129 G HA3 0.143 4.101 3.960 -0.004 0.000 0.680 129 G C -0.217 174.928 174.900 0.408 0.000 0.972 129 G CA 0.476 45.754 45.100 0.297 0.000 0.798 129 G HN 1.639 nan 8.290 nan 0.000 0.461 130 Y N 1.924 122.451 120.300 0.379 0.000 2.808 130 Y HA 0.531 5.080 4.550 -0.002 0.000 0.244 130 Y C 0.519 176.529 175.900 0.183 0.000 1.033 130 Y CA 0.982 59.215 58.100 0.221 0.000 1.415 130 Y CB 1.114 39.666 38.460 0.152 0.000 1.420 130 Y HN 0.611 nan 8.280 nan 0.000 0.484 131 D N 0.115 120.526 120.400 0.019 0.000 2.688 131 D HA 0.211 4.848 4.640 -0.004 0.000 0.210 131 D C -2.481 173.587 176.300 -0.388 0.000 1.333 131 D CA -1.629 52.229 54.000 -0.237 0.000 0.920 131 D CB 2.270 42.899 40.800 -0.286 0.000 1.554 131 D HN 0.074 nan 8.370 nan 0.000 0.579 132 P HA -0.026 nan 4.420 nan 0.000 0.226 132 P C 0.521 177.510 177.300 -0.518 0.000 1.153 132 P CA 0.183 62.644 63.100 -1.065 0.000 0.777 132 P CB 0.521 31.388 31.700 -1.389 0.000 0.794 133 V N 2.009 121.728 119.914 -0.326 0.000 2.389 133 V HA 0.109 4.227 4.120 -0.004 0.000 0.264 133 V C 0.409 176.425 176.094 -0.131 0.000 1.049 133 V CA -0.253 61.930 62.300 -0.195 0.000 0.932 133 V CB 1.259 32.997 31.823 -0.142 0.000 1.011 133 V HN -0.194 nan 8.190 nan 0.000 0.475 134 V N 8.555 128.404 119.914 -0.109 0.000 2.417 134 V HA 0.419 4.537 4.120 -0.004 0.000 0.291 134 V C -2.007 174.075 176.094 -0.020 0.000 1.024 134 V CA -1.881 60.388 62.300 -0.052 0.000 0.861 134 V CB 2.144 33.942 31.823 -0.042 0.000 0.985 134 V HN 0.691 nan 8.190 nan 0.000 0.436 135 P HA 0.280 nan 4.420 nan 0.000 0.271 135 P C -0.725 176.667 177.300 0.153 0.000 1.218 135 P CA 0.146 63.264 63.100 0.030 0.000 0.780 135 P CB 1.631 33.255 31.700 -0.128 0.000 0.901 136 V N 0.567 120.625 119.914 0.241 0.000 3.141 136 V HA 0.806 4.924 4.120 -0.004 0.000 0.312 136 V C -1.194 175.132 176.094 0.386 0.000 1.157 136 V CA -1.153 61.306 62.300 0.264 0.000 1.041 136 V CB 1.818 33.726 31.823 0.142 0.000 1.071 136 V HN 0.658 nan 8.190 nan 0.000 0.441 137 Y N 0.037 120.431 120.300 0.157 0.000 2.524 137 Y HA 0.933 5.481 4.550 -0.004 0.000 0.347 137 Y C -0.292 175.363 175.900 -0.407 0.000 1.005 137 Y CA -1.134 56.903 58.100 -0.105 0.000 1.025 137 Y CB 1.407 39.707 38.460 -0.268 0.000 1.275 137 Y HN 1.103 nan 8.280 nan 0.000 0.460 138 A N 2.051 124.381 122.820 -0.817 0.000 2.302 138 A HA 0.588 4.906 4.320 -0.004 0.000 0.295 138 A C 0.468 177.624 177.584 -0.713 0.000 1.235 138 A CA -0.094 51.036 52.037 -1.512 0.000 0.876 138 A CB -0.627 16.698 19.000 -2.792 0.000 1.133 138 A HN 1.353 nan 8.150 nan 0.000 0.533 139 G N 2.576 111.079 108.800 -0.495 0.000 2.546 139 G HA2 0.479 4.436 3.960 -0.004 0.000 0.320 139 G HA3 0.479 4.436 3.960 -0.004 0.000 0.320 139 G C 0.404 175.251 174.900 -0.089 0.000 0.984 139 G CA 0.246 45.265 45.100 -0.136 0.000 1.183 139 G HN 1.050 nan 8.290 nan 0.000 0.443 140 G N 1.127 109.929 108.800 0.003 0.000 2.415 140 G HA2 0.460 4.418 3.960 -0.004 0.000 0.269 140 G HA3 0.460 4.418 3.960 -0.004 0.000 0.269 140 G C 0.080 175.024 174.900 0.074 0.000 1.209 140 G CA -0.639 44.550 45.100 0.147 0.000 0.835 140 G HN 0.629 nan 8.290 nan 0.000 0.534 141 I N 2.034 122.648 120.570 0.072 0.000 2.523 141 I HA 0.192 4.360 4.170 -0.004 0.000 0.281 141 I C -0.572 175.561 176.117 0.027 0.000 1.126 141 I CA -0.494 60.827 61.300 0.035 0.000 1.187 141 I CB 0.908 38.935 38.000 0.046 0.000 1.478 141 I HN 0.562 nan 8.210 nan 0.000 0.522 142 D N 2.679 123.088 120.400 0.015 0.000 2.720 142 D HA 0.040 4.678 4.640 -0.004 0.000 0.285 142 D C 1.277 177.567 176.300 -0.018 0.000 1.359 142 D CA -0.474 53.527 54.000 0.001 0.000 0.818 142 D CB 0.519 41.323 40.800 0.006 0.000 1.108 142 D HN 0.205 nan 8.370 nan 0.000 0.474 143 L N 0.801 122.007 121.223 -0.028 0.000 2.042 143 L HA -0.060 4.278 4.340 -0.004 0.000 0.210 143 L C 1.463 178.316 176.870 -0.028 0.000 1.076 143 L CA 1.975 56.793 54.840 -0.036 0.000 0.749 143 L CB -0.306 41.720 42.059 -0.056 0.000 0.893 143 L HN 0.111 nan 8.230 nan 0.000 0.432 144 E N -0.824 119.362 120.200 -0.024 0.000 2.445 144 E HA 0.037 4.385 4.350 -0.004 0.000 0.189 144 E C -0.147 176.440 176.600 -0.021 0.000 1.069 144 E CA -0.403 55.986 56.400 -0.019 0.000 0.871 144 E CB 0.132 29.824 29.700 -0.013 0.000 0.991 144 E HN 0.172 nan 8.360 nan 0.000 0.481 145 L N 1.957 123.165 121.223 -0.026 0.000 2.331 145 L HA 0.216 4.554 4.340 -0.004 0.000 0.278 145 L C -2.367 174.478 176.870 -0.043 0.000 1.106 145 L CA -1.970 52.849 54.840 -0.035 0.000 0.824 145 L CB 0.460 42.494 42.059 -0.040 0.000 1.142 145 L HN -0.198 nan 8.230 nan 0.000 0.443 146 P HA 0.008 nan 4.420 nan 0.000 0.266 146 P C 0.965 178.225 177.300 -0.067 0.000 1.195 146 P CA -0.256 62.814 63.100 -0.049 0.000 0.768 146 P CB 0.635 32.307 31.700 -0.047 0.000 0.838 147 V N 2.967 122.840 119.914 -0.068 0.000 2.317 147 V HA -0.352 3.766 4.120 -0.004 0.000 0.251 147 V C 2.296 178.319 176.094 -0.118 0.000 1.065 147 V CA 2.710 64.956 62.300 -0.089 0.000 1.049 147 V CB -1.579 30.195 31.823 -0.082 0.000 0.651 147 V HN 0.712 nan 8.190 nan 0.000 0.450 148 A N -0.023 122.734 122.820 -0.104 0.000 1.883 148 A HA -0.258 4.060 4.320 -0.004 0.000 0.217 148 A C 1.978 179.482 177.584 -0.132 0.000 1.186 148 A CA 2.096 54.061 52.037 -0.119 0.000 0.624 148 A CB -0.590 18.358 19.000 -0.087 0.000 0.822 148 A HN 0.585 nan 8.150 nan 0.000 0.444 149 D N -0.637 119.698 120.400 -0.109 0.000 2.269 149 D HA -0.055 4.582 4.640 -0.004 0.000 0.208 149 D C 1.754 177.972 176.300 -0.137 0.000 0.963 149 D CA 0.760 54.693 54.000 -0.112 0.000 0.864 149 D CB -0.229 40.519 40.800 -0.085 0.000 0.936 149 D HN 0.373 nan 8.370 nan 0.000 0.505 150 L N 1.317 122.461 121.223 -0.132 0.000 2.056 150 L HA -0.118 4.220 4.340 -0.004 0.000 0.207 150 L C 1.888 178.654 176.870 -0.174 0.000 1.078 150 L CA 1.719 56.480 54.840 -0.132 0.000 0.749 150 L CB -0.191 41.806 42.059 -0.104 0.000 0.901 150 L HN -0.197 nan 8.230 nan 0.000 0.433 151 K N -1.381 118.875 120.400 -0.240 0.000 2.097 151 K HA -0.092 4.226 4.320 -0.004 0.000 0.205 151 K C 1.899 178.346 176.600 -0.255 0.000 1.050 151 K CA 1.694 57.743 56.287 -0.397 0.000 0.938 151 K CB -0.341 31.746 32.500 -0.688 0.000 0.718 151 K HN 0.360 nan 8.250 nan 0.000 0.442 152 T N 1.397 115.828 114.554 -0.206 0.000 2.708 152 T HA -0.212 4.136 4.350 -0.004 0.000 0.266 152 T C 1.902 176.486 174.700 -0.193 0.000 1.037 152 T CA 1.291 63.300 62.100 -0.152 0.000 1.146 152 T CB -0.149 68.641 68.868 -0.131 0.000 0.865 152 T HN 0.317 nan 8.240 nan 0.000 0.435 153 Q N 0.618 120.260 119.800 -0.265 0.000 2.096 153 Q HA -0.161 4.177 4.340 -0.004 0.000 0.204 153 Q C 2.479 178.089 176.000 -0.650 0.000 0.982 153 Q CA 1.632 57.148 55.803 -0.478 0.000 0.850 153 Q CB -0.319 28.138 28.738 -0.467 0.000 0.901 153 Q HN 0.547 nan 8.270 nan 0.000 0.422 154 A N 1.098 123.717 122.820 -0.335 0.000 1.908 154 A HA -0.233 4.085 4.320 -0.004 0.000 0.218 154 A C 1.694 179.251 177.584 -0.045 0.000 1.181 154 A CA 1.843 53.811 52.037 -0.114 0.000 0.627 154 A CB -0.657 18.363 19.000 0.034 0.000 0.818 154 A HN 0.486 nan 8.150 nan 0.000 0.445 155 D N -0.488 119.895 120.400 -0.030 0.000 2.149 155 D HA -0.135 4.503 4.640 -0.004 0.000 0.198 155 D C 2.169 178.466 176.300 -0.004 0.000 0.990 155 D CA 1.088 55.093 54.000 0.008 0.000 0.839 155 D CB -0.342 40.470 40.800 0.020 0.000 0.948 155 D HN 0.463 nan 8.370 nan 0.000 0.460 156 R N -0.262 120.185 120.500 -0.088 0.000 2.092 156 R HA -0.076 4.262 4.340 -0.004 0.000 0.231 156 R C 2.299 178.681 176.300 0.138 0.000 1.119 156 R CA 0.625 56.702 56.100 -0.040 0.000 0.970 156 R CB -0.301 29.913 30.300 -0.143 0.000 0.864 156 R HN 0.183 nan 8.270 nan 0.000 0.440 157 F N 1.211 121.227 119.950 0.110 0.000 2.134 157 F HA -0.113 4.413 4.527 -0.003 0.000 0.299 157 F C 2.268 178.250 175.800 0.303 0.000 1.097 157 F CA 0.805 58.945 58.000 0.233 0.000 1.264 157 F CB -0.896 38.145 39.000 0.069 0.000 1.001 157 F HN -0.068 nan 8.300 nan 0.000 0.479 158 L N -0.345 121.091 121.223 0.355 0.000 1.994 158 L HA -0.212 4.126 4.340 -0.004 0.000 0.208 158 L C 2.718 179.692 176.870 0.174 0.000 1.071 158 L CA 1.419 56.401 54.840 0.236 0.000 0.745 158 L CB -1.195 40.921 42.059 0.095 0.000 0.892 158 L HN 0.109 nan 8.230 nan 0.000 0.431 159 A N 0.215 123.113 122.820 0.130 0.000 2.024 159 A HA -0.142 4.176 4.320 -0.004 0.000 0.220 159 A C 2.239 179.881 177.584 0.096 0.000 1.164 159 A CA 1.691 53.780 52.037 0.087 0.000 0.643 159 A CB -1.115 17.921 19.000 0.061 0.000 0.806 159 A HN 0.498 nan 8.150 nan 0.000 0.451 160 G N -2.305 106.594 108.800 0.165 0.000 2.848 160 G HA2 0.338 4.296 3.960 -0.004 0.000 0.208 160 G HA3 0.338 4.296 3.960 -0.004 0.000 0.208 160 G C 1.141 176.024 174.900 -0.028 0.000 1.152 160 G CA 0.690 45.867 45.100 0.128 0.000 0.789 160 G HN 1.642 nan 8.290 nan 0.000 0.531 161 G N -1.107 107.695 108.800 0.004 0.000 2.218 161 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.216 161 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.216 161 G C 0.213 175.047 174.900 -0.109 0.000 0.994 161 G CA -0.332 44.710 45.100 -0.097 0.000 0.637 161 G HN 0.233 nan 8.290 nan 0.000 0.505 162 F N 1.343 121.348 119.950 0.092 0.000 2.529 162 F HA 0.534 5.059 4.527 -0.004 0.000 0.365 162 F C 1.776 177.669 175.800 0.154 0.000 1.102 162 F CA 0.188 58.236 58.000 0.081 0.000 1.271 162 F CB 0.768 39.797 39.000 0.049 0.000 1.120 162 F HN -0.051 nan 8.300 nan 0.000 0.579 163 R N 1.962 122.606 120.500 0.240 0.000 2.662 163 R HA 0.615 4.953 4.340 -0.004 0.000 0.396 163 R C -0.851 175.128 176.300 -0.536 0.000 1.096 163 R CA -0.284 55.829 56.100 0.021 0.000 1.081 163 R CB 0.630 30.920 30.300 -0.017 0.000 1.382 163 R HN 0.578 nan 8.270 nan 0.000 0.580 164 A N 1.004 123.664 122.820 -0.267 0.000 2.555 164 A HA 0.601 4.919 4.320 -0.004 0.000 0.297 164 A C -1.257 176.255 177.584 -0.121 0.000 1.060 164 A CA -0.576 51.136 52.037 -0.542 0.000 0.710 164 A CB 1.266 19.740 19.000 -0.877 0.000 1.282 164 A HN 0.166 nan 8.150 nan 0.000 0.399 165 I N 1.413 121.954 120.570 -0.049 0.000 2.686 165 I HA 0.499 4.667 4.170 -0.004 0.000 0.295 165 I C -0.138 175.888 176.117 -0.152 0.000 1.114 165 I CA -0.570 60.708 61.300 -0.037 0.000 1.038 165 I CB 2.534 40.648 38.000 0.189 0.000 1.238 165 I HN 0.813 nan 8.210 nan 0.000 0.420 169 V N -3.318 116.541 119.914 -0.092 0.000 3.156 169 V HA 0.968 5.086 4.120 -0.004 0.000 0.310 169 V C 0.534 176.511 176.094 -0.195 0.000 1.234 169 V CA 0.007 62.272 62.300 -0.059 0.000 1.065 169 V CB 1.666 33.526 31.823 0.061 0.000 1.088 169 V HN 1.129 nan 8.190 nan 0.000 0.451 170 G N 0.318 109.053 108.800 -0.109 0.000 2.151 170 G HA2 -0.111 3.847 3.960 -0.004 0.000 0.156 170 G HA3 -0.111 3.847 3.960 -0.004 0.000 0.156 170 G C 0.099 174.986 174.900 -0.022 0.000 1.017 170 G CA -0.154 44.800 45.100 -0.244 0.000 0.686 170 G HN 0.786 nan 8.290 nan 0.000 0.503 171 R N -0.132 120.410 120.500 0.071 0.000 2.679 171 R HA 0.270 4.608 4.340 -0.004 0.000 0.269 171 R C -1.118 175.240 176.300 0.097 0.000 1.076 171 R CA -0.958 55.177 56.100 0.058 0.000 1.160 171 R CB 0.292 30.624 30.300 0.053 0.000 1.054 171 R HN 0.018 nan 8.270 nan 0.000 0.507 172 P HA -0.158 nan 4.420 nan 0.000 0.216 172 P C 0.065 177.414 177.300 0.080 0.000 1.154 172 P CA 1.469 64.611 63.100 0.069 0.000 0.865 172 P CB 0.178 31.903 31.700 0.042 0.000 0.789 173 D N -0.890 119.551 120.400 0.068 0.000 2.303 173 D HA 0.052 4.690 4.640 -0.004 0.000 0.236 173 D C 0.943 177.287 176.300 0.073 0.000 1.068 173 D CA -0.546 53.489 54.000 0.058 0.000 0.830 173 D CB 1.086 41.908 40.800 0.037 0.000 1.109 173 D HN -0.239 nan 8.370 nan 0.000 0.496 174 L N 5.511 126.775 121.223 0.067 0.000 2.081 174 L HA -0.190 4.148 4.340 -0.004 0.000 0.212 174 L C 2.082 178.985 176.870 0.054 0.000 1.080 174 L CA 1.986 56.864 54.840 0.064 0.000 0.754 174 L CB -0.606 41.446 42.059 -0.011 0.000 0.893 174 L HN 0.391 nan 8.230 nan 0.000 0.433 175 K N 0.273 120.696 120.400 0.038 0.000 2.127 175 K HA -0.239 4.079 4.320 -0.004 0.000 0.208 175 K C 1.882 178.500 176.600 0.031 0.000 1.047 175 K CA 2.211 58.518 56.287 0.034 0.000 0.927 175 K CB -0.331 32.184 32.500 0.025 0.000 0.716 175 K HN 0.613 nan 8.250 nan 0.000 0.450 176 E N -0.146 120.073 120.200 0.033 0.000 2.106 176 E HA -0.152 4.196 4.350 -0.004 0.000 0.192 176 E C 1.611 178.222 176.600 0.019 0.000 0.984 176 E CA 1.202 57.615 56.400 0.021 0.000 0.806 176 E CB -0.084 29.630 29.700 0.023 0.000 0.750 176 E HN 0.398 nan 8.360 nan 0.000 0.458 177 D N 0.267 120.697 120.400 0.051 0.000 2.117 177 D HA -0.103 4.535 4.640 -0.004 0.000 0.198 177 D C 2.086 178.392 176.300 0.009 0.000 0.982 177 D CA 0.668 54.702 54.000 0.058 0.000 0.828 177 D CB -0.117 40.777 40.800 0.157 0.000 0.967 177 D HN -0.004 nan 8.370 nan 0.000 0.464 178 V N 1.690 121.622 119.914 0.029 0.000 2.332 178 V HA -0.214 3.903 4.120 -0.004 0.000 0.248 178 V C 1.845 177.882 176.094 -0.095 0.000 1.055 178 V CA 1.712 64.023 62.300 0.019 0.000 1.038 178 V CB -0.346 31.542 31.823 0.108 0.000 0.651 178 V HN 0.106 nan 8.190 nan 0.000 0.450 179 D N -0.281 120.087 120.400 -0.053 0.000 2.149 179 D HA -0.096 4.541 4.640 -0.004 0.000 0.201 179 D C 2.421 178.647 176.300 -0.123 0.000 0.972 179 D CA 1.014 54.970 54.000 -0.072 0.000 0.835 179 D CB -0.165 40.616 40.800 -0.032 0.000 0.966 179 D HN 0.415 nan 8.370 nan 0.000 0.476 180 R N 0.400 120.836 120.500 -0.108 0.000 2.075 180 R HA -0.033 4.305 4.340 -0.004 0.000 0.232 180 R C 2.458 178.656 176.300 -0.170 0.000 1.126 180 R CA 0.590 56.623 56.100 -0.112 0.000 0.963 180 R CB -0.369 29.889 30.300 -0.070 0.000 0.858 180 R HN 0.035 nan 8.270 nan 0.000 0.435 181 V N 0.330 120.103 119.914 -0.235 0.000 2.358 181 V HA -0.249 3.869 4.120 -0.004 0.000 0.246 181 V C 2.393 178.151 176.094 -0.560 0.000 1.047 181 V CA 2.049 64.150 62.300 -0.332 0.000 1.035 181 V CB -0.401 31.221 31.823 -0.336 0.000 0.658 181 V HN 0.367 nan 8.190 nan 0.000 0.452 182 S N -0.077 115.145 115.700 -0.797 0.000 2.368 182 S HA -0.204 4.264 4.470 -0.004 0.000 0.225 182 S C 2.142 176.592 174.600 -0.250 0.000 1.030 182 S CA 1.740 59.509 58.200 -0.717 0.000 0.999 182 S CB -0.329 62.624 63.200 -0.411 0.000 0.844 182 S HN 0.611 nan 8.310 nan 0.000 0.459 183 A N 1.069 123.778 122.820 -0.184 0.000 1.877 183 A HA 0.019 4.337 4.320 -0.004 0.000 0.216 183 A C 2.138 179.684 177.584 -0.063 0.000 1.186 183 A CA 1.602 53.580 52.037 -0.098 0.000 0.620 183 A CB -0.886 18.053 19.000 -0.101 0.000 0.822 183 A HN 0.543 nan 8.150 nan 0.000 0.443 184 L N -0.486 120.686 121.223 -0.085 0.000 2.156 184 L HA -0.038 4.300 4.340 -0.004 0.000 0.208 184 L C 2.375 179.247 176.870 0.005 0.000 1.095 184 L CA 2.007 56.832 54.840 -0.024 0.000 0.770 184 L CB -0.618 41.415 42.059 -0.043 0.000 0.914 184 L HN 0.459 nan 8.230 nan 0.000 0.439 185 R N 0.203 120.684 120.500 -0.031 0.000 2.066 185 R HA -0.189 4.149 4.340 -0.004 0.000 0.232 185 R C 2.228 178.556 176.300 0.048 0.000 1.131 185 R CA 2.112 58.229 56.100 0.029 0.000 0.955 185 R CB -0.662 29.680 30.300 0.069 0.000 0.851 185 R HN 0.517 nan 8.270 nan 0.000 0.432 186 E N -1.282 118.946 120.200 0.048 0.000 2.204 186 E HA -0.232 4.116 4.350 -0.004 0.000 0.194 186 E C 1.571 178.197 176.600 0.043 0.000 0.989 186 E CA 1.085 57.517 56.400 0.053 0.000 0.824 186 E CB -0.147 29.586 29.700 0.055 0.000 0.756 186 E HN 0.576 nan 8.360 nan 0.000 0.477 187 H N 0.161 119.195 119.070 -0.060 0.000 2.307 187 H HA 0.003 4.557 4.556 -0.004 0.000 0.303 187 H C 1.851 177.102 175.328 -0.128 0.000 1.073 187 H CA 1.680 57.675 56.048 -0.087 0.000 1.338 187 H CB -0.115 29.586 29.762 -0.102 0.000 1.389 187 H HN 0.134 nan 8.280 nan 0.000 0.503 188 L N -0.599 120.478 121.223 -0.245 0.000 2.313 188 L HA 0.167 4.504 4.340 -0.004 0.000 0.214 188 L C 0.939 177.662 176.870 -0.245 0.000 1.119 188 L CA 0.418 54.989 54.840 -0.448 0.000 0.809 188 L CB -0.347 41.399 42.059 -0.522 0.000 0.933 188 L HN 0.632 nan 8.230 nan 0.000 0.449 189 G N -0.711 108.043 108.800 -0.077 0.000 2.570 189 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.686 189 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.686 189 G C -0.082 174.872 174.900 0.089 0.000 1.257 189 G CA -0.243 44.864 45.100 0.011 0.000 0.846 189 G HN 0.016 nan 8.290 nan 0.000 0.627 190 D N -0.180 120.269 120.400 0.082 0.000 2.092 190 D HA -0.159 4.479 4.640 -0.004 0.000 0.193 190 D C 2.576 178.941 176.300 0.107 0.000 0.994 190 D CA 2.242 56.297 54.000 0.091 0.000 0.828 190 D CB -0.009 40.830 40.800 0.067 0.000 0.963 190 D HN 0.714 nan 8.370 nan 0.000 0.450 191 S N -0.710 115.055 115.700 0.109 0.000 2.634 191 S HA 0.036 4.504 4.470 -0.004 0.000 0.221 191 S C 0.337 174.995 174.600 0.098 0.000 0.952 191 S CA -0.658 57.599 58.200 0.094 0.000 0.930 191 S CB -0.412 62.830 63.200 0.070 0.000 0.780 191 S HN 0.086 nan 8.310 nan 0.000 0.498 192 F N 3.725 123.673 119.950 -0.004 0.000 2.467 192 F HA 0.437 4.962 4.527 -0.003 0.000 0.362 192 F C -2.566 173.188 175.800 -0.076 0.000 1.090 192 F CA -2.326 55.651 58.000 -0.038 0.000 1.202 192 F CB 0.543 39.518 39.000 -0.041 0.000 1.113 192 F HN 0.024 nan 8.300 nan 0.000 0.541 193 P HA 0.121 nan 4.420 nan 0.000 0.265 193 P C -1.062 176.019 177.300 -0.364 0.000 1.222 193 P CA 0.162 62.945 63.100 -0.527 0.000 0.767 193 P CB 0.770 31.871 31.700 -0.998 0.000 0.801 197 D N 1.879 122.284 120.400 0.009 0.000 2.505 197 D HA 0.807 5.445 4.640 -0.004 0.000 0.250 197 D C 0.526 176.730 176.300 -0.159 0.000 1.164 197 D CA 0.221 54.213 54.000 -0.012 0.000 0.870 197 D CB 2.067 42.887 40.800 0.032 0.000 1.160 197 D HN 1.074 nan 8.370 nan 0.000 0.549 198 A N 3.948 126.589 122.820 -0.299 0.000 2.218 198 A HA 0.133 4.451 4.320 -0.004 0.000 0.209 198 A C 0.986 178.311 177.584 -0.432 0.000 1.168 198 A CA 0.057 51.717 52.037 -0.627 0.000 0.804 198 A CB -0.386 17.840 19.000 -1.290 0.000 0.834 198 A HN 0.726 nan 8.150 nan 0.000 0.482 202 W N 3.118 124.414 121.300 -0.006 0.000 2.283 202 W HA 0.436 5.093 4.660 -0.005 0.000 0.341 202 W C 0.809 177.323 176.519 -0.008 0.000 1.206 202 W CA 0.010 57.350 57.345 -0.007 0.000 1.294 202 W CB 0.213 29.667 29.460 -0.010 0.000 1.154 202 W HN 0.169 nan 8.180 nan 0.000 0.613 203 T N -2.295 112.404 114.554 0.243 0.000 2.788 203 T HA 0.248 4.596 4.350 -0.004 0.000 0.280 203 T C 1.019 175.785 174.700 0.110 0.000 0.984 203 T CA -0.703 61.471 62.100 0.123 0.000 0.972 203 T CB 0.884 69.797 68.868 0.074 0.000 1.039 203 T HN 0.139 nan 8.240 nan 0.000 0.530 204 V N 1.109 121.060 119.914 0.062 0.000 2.295 204 V HA -0.153 3.965 4.120 -0.004 0.000 0.246 204 V C 2.525 178.626 176.094 0.011 0.000 1.049 204 V CA 2.130 64.456 62.300 0.042 0.000 1.024 204 V CB -0.822 31.015 31.823 0.022 0.000 0.648 204 V HN 0.859 nan 8.190 nan 0.000 0.447 205 D N 0.563 120.962 120.400 -0.003 0.000 2.117 205 D HA -0.105 4.533 4.640 -0.004 0.000 0.197 205 D C 2.205 178.458 176.300 -0.078 0.000 0.987 205 D CA 1.633 55.614 54.000 -0.032 0.000 0.829 205 D CB -0.585 40.200 40.800 -0.024 0.000 0.961 205 D HN 0.482 nan 8.370 nan 0.000 0.460 206 G N 0.753 109.509 108.800 -0.073 0.000 2.422 206 G HA2 -0.150 3.808 3.960 -0.004 0.000 0.218 206 G HA3 -0.150 3.808 3.960 -0.004 0.000 0.218 206 G C 1.715 176.353 174.900 -0.437 0.000 1.146 206 G CA 1.118 46.105 45.100 -0.189 0.000 0.769 206 G HN 0.387 nan 8.290 nan 0.000 0.547 207 A N 0.902 123.579 122.820 -0.237 0.000 1.877 207 A HA 0.048 4.366 4.320 -0.004 0.000 0.216 207 A C 2.392 179.784 177.584 -0.320 0.000 1.186 207 A CA 1.290 53.160 52.037 -0.278 0.000 0.620 207 A CB -0.374 18.717 19.000 0.152 0.000 0.822 207 A HN 0.360 nan 8.150 nan 0.000 0.443 208 I N -0.926 119.545 120.570 -0.165 0.000 2.226 208 I HA -0.257 3.911 4.170 -0.004 0.000 0.245 208 I C 2.713 178.731 176.117 -0.164 0.000 1.100 208 I CA 1.733 62.962 61.300 -0.119 0.000 1.374 208 I CB -0.328 37.635 38.000 -0.062 0.000 1.057 208 I HN 0.401 nan 8.210 nan 0.000 0.413 209 R N 1.388 121.765 120.500 -0.205 0.000 2.081 209 R HA -0.184 4.154 4.340 -0.004 0.000 0.235 209 R C 2.345 178.488 176.300 -0.263 0.000 1.131 209 R CA 1.658 57.641 56.100 -0.196 0.000 0.960 209 R CB -0.245 29.943 30.300 -0.186 0.000 0.856 209 R HN 0.345 nan 8.270 nan 0.000 0.436 210 A N 0.729 123.260 122.820 -0.482 0.000 1.898 210 A HA -0.048 4.270 4.320 -0.004 0.000 0.216 210 A C 2.383 179.767 177.584 -0.334 0.000 1.181 210 A CA 1.501 53.194 52.037 -0.574 0.000 0.620 210 A CB -0.773 17.377 19.000 -1.415 0.000 0.819 210 A HN 0.547 nan 8.150 nan 0.000 0.442 211 A N -0.099 122.538 122.820 -0.305 0.000 1.908 211 A HA -0.199 4.119 4.320 -0.004 0.000 0.218 211 A C 2.263 179.858 177.584 0.019 0.000 1.181 211 A CA 1.603 53.541 52.037 -0.164 0.000 0.627 211 A CB -0.500 18.452 19.000 -0.080 0.000 0.818 211 A HN 0.543 nan 8.150 nan 0.000 0.445 212 R N -0.759 119.727 120.500 -0.023 0.000 2.081 212 R HA -0.092 4.246 4.340 -0.004 0.000 0.235 212 R C 2.435 178.734 176.300 -0.003 0.000 1.131 212 R CA 1.247 57.346 56.100 -0.000 0.000 0.960 212 R CB -0.461 29.819 30.300 -0.033 0.000 0.856 212 R HN 0.520 nan 8.270 nan 0.000 0.436 213 A N 0.767 123.576 122.820 -0.019 0.000 2.015 213 A HA -0.049 4.269 4.320 -0.004 0.000 0.219 213 A C 1.932 179.582 177.584 0.110 0.000 1.163 213 A CA 0.988 53.037 52.037 0.021 0.000 0.646 213 A CB -0.173 18.833 19.000 0.010 0.000 0.806 213 A HN 0.185 nan 8.150 nan 0.000 0.448 214 L N -1.301 120.005 121.223 0.139 0.000 2.607 214 L HA 0.147 4.485 4.340 -0.004 0.000 0.228 214 L C 2.651 179.672 176.870 0.251 0.000 1.123 214 L CA 0.388 55.423 54.840 0.324 0.000 0.890 214 L CB -0.231 41.981 42.059 0.254 0.000 1.103 214 L HN 0.368 nan 8.230 nan 0.000 0.468 215 A N 1.491 124.396 122.820 0.143 0.000 1.892 215 A HA -0.143 4.175 4.320 -0.004 0.000 0.218 215 A C -0.019 177.486 177.584 -0.132 0.000 1.188 215 A CA 1.685 53.765 52.037 0.072 0.000 0.631 215 A CB -1.694 17.311 19.000 0.008 0.000 0.822 215 A HN 0.267 nan 8.150 nan 0.000 0.447 216 P HA -0.146 nan 4.420 nan 0.000 0.218 216 P C 0.464 177.430 177.300 -0.556 0.000 1.146 216 P CA 0.966 63.729 63.100 -0.561 0.000 0.813 216 P CB -0.178 31.019 31.700 -0.838 0.000 0.778 217 F N -1.769 118.218 119.950 0.062 0.000 2.732 217 F HA 0.156 4.681 4.527 -0.004 0.000 0.303 217 F C 0.596 176.437 175.800 0.069 0.000 1.110 217 F CA -0.560 57.478 58.000 0.063 0.000 1.355 217 F CB -1.347 37.694 39.000 0.068 0.000 1.081 217 F HN -0.124 nan 8.300 nan 0.000 0.565 218 D N 1.706 122.183 120.400 0.129 0.000 2.740 218 D HA -0.223 4.415 4.640 -0.004 0.000 0.231 218 D C -0.217 176.171 176.300 0.147 0.000 1.194 218 D CA 0.274 54.328 54.000 0.090 0.000 0.673 218 D CB -0.825 40.010 40.800 0.059 0.000 0.995 218 D HN 0.224 nan 8.370 nan 0.000 0.411 219 L N 1.385 122.745 121.223 0.228 0.000 2.456 219 L HA 0.097 4.435 4.340 -0.004 0.000 0.272 219 L C 2.123 179.101 176.870 0.180 0.000 1.189 219 L CA -0.511 54.456 54.840 0.212 0.000 0.846 219 L CB 0.693 42.908 42.059 0.261 0.000 1.111 219 L HN 0.322 nan 8.230 nan 0.000 0.475 220 H N 2.642 121.696 119.070 -0.026 0.000 2.389 220 H HA -0.093 4.461 4.556 -0.003 0.000 0.299 220 H C -0.564 174.873 175.328 0.182 0.000 1.081 220 H CA 1.720 57.743 56.048 -0.042 0.000 1.345 220 H CB 0.474 30.038 29.762 -0.330 0.000 1.393 220 H HN 0.683 nan 8.280 nan 0.000 0.520 221 W N -0.958 120.421 121.300 0.133 0.000 3.173 221 W HA 0.454 5.113 4.660 -0.002 0.000 0.313 221 W C -2.496 174.067 176.519 0.073 0.000 1.228 221 W CA -1.442 55.962 57.345 0.098 0.000 1.185 221 W CB -0.098 29.401 29.460 0.065 0.000 1.390 221 W HN -0.238 nan 8.180 nan 0.000 0.568 222 I N 2.511 123.355 120.570 0.457 0.000 2.389 222 I HA 0.277 4.445 4.170 -0.004 0.000 0.288 222 I C -0.184 176.093 176.117 0.266 0.000 0.999 222 I CA -0.878 60.597 61.300 0.292 0.000 1.129 222 I CB 1.787 39.871 38.000 0.140 0.000 1.288 222 I HN 0.564 nan 8.210 nan 0.000 0.444 223 E N 6.417 126.765 120.200 0.248 0.000 2.191 223 E HA 0.200 4.547 4.350 -0.004 0.000 0.278 223 E C -0.543 176.070 176.600 0.021 0.000 0.972 223 E CA -0.414 56.055 56.400 0.115 0.000 0.804 223 E CB 0.908 30.727 29.700 0.197 0.000 1.110 223 E HN 0.508 nan 8.360 nan 0.000 0.394 224 E N 3.153 123.342 120.200 -0.019 0.000 2.197 224 E HA -0.179 4.169 4.350 -0.004 0.000 0.184 224 E C -1.832 174.737 176.600 -0.052 0.000 1.439 224 E CA -0.011 56.360 56.400 -0.049 0.000 0.688 224 E CB -0.319 29.336 29.700 -0.074 0.000 1.090 224 E HN 0.534 nan 8.360 nan 0.000 0.341 225 P HA -0.164 nan 4.420 nan 0.000 0.217 225 P C 0.819 178.202 177.300 0.138 0.000 1.150 225 P CA 1.379 64.583 63.100 0.173 0.000 0.832 225 P CB 0.392 32.263 31.700 0.284 0.000 0.787 226 T N -1.861 112.734 114.554 0.068 0.000 2.669 226 T HA 0.512 4.860 4.350 -0.004 0.000 0.283 226 T C -0.545 174.151 174.700 -0.007 0.000 1.019 226 T CA -1.119 61.011 62.100 0.049 0.000 1.039 226 T CB 0.478 69.392 68.868 0.077 0.000 1.374 226 T HN -0.044 nan 8.240 nan 0.000 0.523 227 I N 1.384 121.948 120.570 -0.010 0.000 2.813 227 I HA 0.348 4.516 4.170 -0.004 0.000 0.287 227 I C -1.513 174.572 176.117 -0.054 0.000 1.196 227 I CA -1.507 59.772 61.300 -0.035 0.000 1.421 227 I CB 0.586 38.570 38.000 -0.026 0.000 1.365 227 I HN 0.434 nan 8.210 nan 0.000 0.591 228 P HA -0.068 nan 4.420 nan 0.000 0.225 228 P C 0.615 177.848 177.300 -0.111 0.000 1.156 228 P CA 1.096 64.124 63.100 -0.121 0.000 0.787 228 P CB 0.055 31.648 31.700 -0.178 0.000 0.802 229 D N 0.065 120.413 120.400 -0.088 0.000 2.218 229 D HA -0.131 4.507 4.640 -0.004 0.000 0.204 229 D C 0.796 177.064 176.300 -0.054 0.000 0.976 229 D CA 1.011 54.969 54.000 -0.070 0.000 0.853 229 D CB -0.778 39.991 40.800 -0.052 0.000 0.939 229 D HN 0.180 nan 8.370 nan 0.000 0.481 230 D N 0.295 120.667 120.400 -0.046 0.000 2.470 230 D HA 0.059 4.697 4.640 -0.004 0.000 0.226 230 D C 1.054 177.331 176.300 -0.038 0.000 1.196 230 D CA -0.054 53.926 54.000 -0.033 0.000 0.979 230 D CB 0.075 40.863 40.800 -0.020 0.000 1.059 230 D HN 0.093 nan 8.370 nan 0.000 0.515 231 L N 2.341 123.538 121.223 -0.042 0.000 2.017 231 L HA -0.176 4.162 4.340 -0.004 0.000 0.208 231 L C 2.347 179.197 176.870 -0.034 0.000 1.073 231 L CA 0.640 55.453 54.840 -0.046 0.000 0.745 231 L CB -0.399 41.631 42.059 -0.048 0.000 0.894 231 L HN 0.284 nan 8.230 nan 0.000 0.432 232 V N 0.413 120.312 119.914 -0.026 0.000 2.255 232 V HA -0.246 3.872 4.120 -0.004 0.000 0.247 232 V C 2.650 178.736 176.094 -0.014 0.000 1.051 232 V CA 2.207 64.495 62.300 -0.019 0.000 1.018 232 V CB -1.360 30.454 31.823 -0.014 0.000 0.641 232 V HN 0.578 nan 8.190 nan 0.000 0.445 233 G N -0.163 108.630 108.800 -0.011 0.000 2.418 233 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.217 233 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.217 233 G C 1.459 176.359 174.900 -0.001 0.000 1.158 233 G CA 0.881 45.979 45.100 -0.003 0.000 0.771 233 G HN 0.509 nan 8.290 nan 0.000 0.545 234 N N 1.073 119.768 118.700 -0.009 0.000 2.188 234 N HA -0.074 4.664 4.740 -0.004 0.000 0.184 234 N C 2.573 178.078 175.510 -0.009 0.000 1.018 234 N CA 1.109 54.154 53.050 -0.008 0.000 0.858 234 N CB -0.242 38.228 38.487 -0.028 0.000 0.989 234 N HN 0.306 nan 8.380 nan 0.000 0.426 235 A N 1.404 124.215 122.820 -0.016 0.000 1.933 235 A HA -0.142 4.176 4.320 -0.004 0.000 0.218 235 A C 2.260 179.840 177.584 -0.006 0.000 1.175 235 A CA 1.099 53.127 52.037 -0.015 0.000 0.628 235 A CB -0.440 18.548 19.000 -0.020 0.000 0.814 235 A HN 0.222 nan 8.150 nan 0.000 0.444 236 R N -0.356 120.141 120.500 -0.004 0.000 2.092 236 R HA -0.013 4.325 4.340 -0.004 0.000 0.231 236 R C 1.884 178.187 176.300 0.005 0.000 1.119 236 R CA 1.445 57.544 56.100 -0.001 0.000 0.970 236 R CB -0.331 29.968 30.300 -0.002 0.000 0.864 236 R HN 0.562 nan 8.270 nan 0.000 0.440 237 I N 0.165 120.742 120.570 0.012 0.000 2.286 237 I HA -0.247 3.921 4.170 -0.004 0.000 0.248 237 I C 2.177 178.312 176.117 0.030 0.000 1.115 237 I CA 0.892 62.206 61.300 0.023 0.000 1.392 237 I CB -0.130 37.893 38.000 0.039 0.000 1.065 237 I HN 0.040 nan 8.210 nan 0.000 0.418 238 V N 0.945 120.872 119.914 0.022 0.000 2.343 238 V HA -0.266 3.852 4.120 -0.004 0.000 0.247 238 V C 2.548 178.655 176.094 0.021 0.000 1.051 238 V CA 1.868 64.182 62.300 0.023 0.000 1.036 238 V CB -0.690 31.137 31.823 0.007 0.000 0.654 238 V HN 0.379 nan 8.190 nan 0.000 0.451 239 R N -0.210 120.296 120.500 0.011 0.000 2.115 239 R HA -0.120 4.218 4.340 -0.004 0.000 0.230 239 R C 1.906 178.211 176.300 0.009 0.000 1.111 239 R CA 1.510 57.613 56.100 0.006 0.000 0.976 239 R CB -0.108 30.192 30.300 -0.000 0.000 0.870 239 R HN 0.618 nan 8.270 nan 0.000 0.445 240 E N -0.648 119.561 120.200 0.014 0.000 2.511 240 E HA 0.010 4.358 4.350 -0.004 0.000 0.209 240 E C 1.375 177.993 176.600 0.030 0.000 0.986 240 E CA 0.350 56.757 56.400 0.013 0.000 0.974 240 E CB 0.800 30.501 29.700 0.002 0.000 1.030 240 E HN 0.225 nan 8.360 nan 0.000 0.490 241 S N -0.000 115.734 115.700 0.057 0.000 2.496 241 S HA 0.071 4.538 4.470 -0.004 0.000 0.224 241 S C 1.782 176.507 174.600 0.209 0.000 0.996 241 S CA 0.449 58.720 58.200 0.118 0.000 0.927 241 S CB -0.017 63.256 63.200 0.122 0.000 0.774 241 S HN 0.286 nan 8.310 nan 0.000 0.524 242 G N 0.860 109.720 108.800 0.100 0.000 2.249 242 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.273 242 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.273 242 G C -0.140 174.700 174.900 -0.101 0.000 1.036 242 G CA 0.653 45.754 45.100 0.002 0.000 0.824 242 G HN 0.774 nan 8.290 nan 0.000 0.504 243 H N -1.702 117.384 119.070 0.028 0.000 2.985 243 H HA 0.623 5.176 4.556 -0.005 0.000 0.360 243 H C 0.061 175.421 175.328 0.054 0.000 1.221 243 H CA -0.119 55.959 56.048 0.051 0.000 1.121 243 H CB 1.224 31.037 29.762 0.086 0.000 1.854 243 H HN 0.110 nan 8.280 nan 0.000 0.551 244 T N 2.693 117.378 114.554 0.218 0.000 2.870 244 T HA 0.219 4.567 4.350 -0.004 0.000 0.300 244 T C 0.045 174.838 174.700 0.156 0.000 0.989 244 T CA -0.174 62.013 62.100 0.145 0.000 1.139 244 T CB -0.066 68.903 68.868 0.168 0.000 0.920 244 T HN 0.199 nan 8.240 nan 0.000 0.537 245 I N 3.430 124.033 120.570 0.055 0.000 2.359 245 I HA 0.431 4.599 4.170 -0.004 0.000 0.284 245 I C 0.466 176.525 176.117 -0.097 0.000 1.018 245 I CA -1.033 60.279 61.300 0.019 0.000 1.173 245 I CB 0.445 38.460 38.000 0.025 0.000 1.326 245 I HN 0.618 nan 8.210 nan 0.000 0.462 246 A N 4.860 127.561 122.820 -0.199 0.000 2.301 246 A HA 0.906 5.224 4.320 -0.004 0.000 0.312 246 A C 0.328 177.800 177.584 -0.187 0.000 1.182 246 A CA -0.237 51.587 52.037 -0.355 0.000 0.826 246 A CB 1.075 19.549 19.000 -0.877 0.000 1.134 246 A HN 0.877 nan 8.150 nan 0.000 0.501 247 G N -1.042 107.667 108.800 -0.151 0.000 2.673 247 G HA2 0.628 4.585 3.960 -0.004 0.000 0.292 247 G HA3 0.628 4.585 3.960 -0.004 0.000 0.292 247 G C 0.093 174.932 174.900 -0.103 0.000 1.450 247 G CA 0.163 45.190 45.100 -0.122 0.000 0.837 247 G HN 2.011 nan 8.290 nan 0.000 0.505 248 G N -0.312 108.395 108.800 -0.155 0.000 2.977 248 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.211 248 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.211 248 G C 0.963 175.835 174.900 -0.047 0.000 0.994 248 G CA 1.078 46.079 45.100 -0.164 0.000 0.795 248 G HN 1.124 nan 8.290 nan 0.000 0.518 249 E N 0.573 120.724 120.200 -0.082 0.000 2.265 249 E HA -0.031 4.316 4.350 -0.004 0.000 0.196 249 E C 1.350 177.864 176.600 -0.143 0.000 0.996 249 E CA 1.095 57.411 56.400 -0.139 0.000 0.832 249 E CB -0.178 29.219 29.700 -0.505 0.000 0.756 249 E HN 0.395 nan 8.360 nan 0.000 0.491 250 N N 0.428 118.993 118.700 -0.225 0.000 2.236 250 N HA 0.169 4.906 4.740 -0.004 0.000 0.196 250 N C -0.173 174.901 175.510 -0.727 0.000 1.114 250 N CA 0.052 52.903 53.050 -0.332 0.000 0.859 250 N CB 0.648 38.995 38.487 -0.233 0.000 0.982 250 N HN 0.193 nan 8.380 nan 0.000 0.493 251 L N 0.434 121.321 121.223 -0.560 0.000 2.350 251 L HA 0.216 4.554 4.340 -0.004 0.000 0.275 251 L C 0.661 177.313 176.870 -0.363 0.000 1.099 251 L CA -0.101 54.391 54.840 -0.581 0.000 0.808 251 L CB 0.809 42.373 42.059 -0.825 0.000 1.149 251 L HN 0.135 nan 8.230 nan 0.000 0.442 252 H N -0.538 118.539 119.070 0.012 0.000 3.058 252 H HA 0.137 4.692 4.556 -0.002 0.000 0.266 252 H C 0.021 175.453 175.328 0.173 0.000 1.135 252 H CA -0.170 55.935 56.048 0.095 0.000 1.174 252 H CB 0.992 30.785 29.762 0.053 0.000 1.581 252 H HN 0.686 nan 8.280 nan 0.000 0.553 253 T N -2.410 112.294 114.554 0.249 0.000 2.883 253 T HA 0.162 4.510 4.350 -0.004 0.000 0.296 253 T C 0.631 175.377 174.700 0.076 0.000 1.117 253 T CA -0.917 61.291 62.100 0.180 0.000 1.006 253 T CB 1.822 70.860 68.868 0.283 0.000 1.191 253 T HN 0.013 nan 8.240 nan 0.000 0.508 254 L N 0.803 121.901 121.223 -0.208 0.000 2.083 254 L HA 0.047 4.385 4.340 -0.004 0.000 0.209 254 L C 2.023 178.808 176.870 -0.143 0.000 1.083 254 L CA 1.785 56.468 54.840 -0.261 0.000 0.752 254 L CB -1.299 40.419 42.059 -0.569 0.000 0.899 254 L HN 0.821 nan 8.230 nan 0.000 0.433 255 Y N -0.404 119.950 120.300 0.089 0.000 2.224 255 Y HA -0.196 4.351 4.550 -0.005 0.000 0.289 255 Y C 2.469 178.451 175.900 0.136 0.000 1.146 255 Y CA 1.130 59.308 58.100 0.130 0.000 1.182 255 Y CB -1.078 37.451 38.460 0.115 0.000 0.983 255 Y HN 0.242 nan 8.280 nan 0.000 0.524 256 D N -0.426 120.091 120.400 0.194 0.000 2.104 256 D HA -0.172 4.466 4.640 -0.004 0.000 0.194 256 D C 1.999 178.256 176.300 -0.072 0.000 0.994 256 D CA 1.351 55.359 54.000 0.014 0.000 0.830 256 D CB -0.557 40.169 40.800 -0.124 0.000 0.959 256 D HN 0.266 nan 8.370 nan 0.000 0.452 257 F N 0.062 120.008 119.950 -0.006 0.000 2.186 257 F HA -0.115 4.410 4.527 -0.005 0.000 0.299 257 F C 2.407 178.210 175.800 0.004 0.000 1.090 257 F CA 1.017 58.995 58.000 -0.037 0.000 1.307 257 F CB -0.442 38.509 39.000 -0.083 0.000 1.019 257 F HN 0.090 nan 8.300 nan 0.000 0.489 258 H N 0.325 119.478 119.070 0.138 0.000 2.321 258 H HA -0.140 4.416 4.556 -0.000 0.000 0.300 258 H C 2.091 177.455 175.328 0.061 0.000 1.087 258 H CA 2.198 58.299 56.048 0.089 0.000 1.319 258 H CB -0.429 29.399 29.762 0.109 0.000 1.379 258 H HN -0.006 nan 8.280 nan 0.000 0.501 259 N N 0.485 119.164 118.700 -0.035 0.000 2.043 259 N HA -0.153 4.585 4.740 -0.004 0.000 0.193 259 N C 2.084 177.520 175.510 -0.123 0.000 1.037 259 N CA 1.596 54.578 53.050 -0.112 0.000 0.851 259 N CB -0.933 37.541 38.487 -0.022 0.000 1.027 259 N HN 0.544 nan 8.380 nan 0.000 0.422 260 A N 0.809 123.570 122.820 -0.099 0.000 1.883 260 A HA -0.102 4.216 4.320 -0.004 0.000 0.217 260 A C 2.569 180.107 177.584 -0.076 0.000 1.186 260 A CA 1.603 53.578 52.037 -0.104 0.000 0.624 260 A CB -0.891 18.015 19.000 -0.157 0.000 0.822 260 A HN 0.120 nan 8.150 nan 0.000 0.444 261 V N -0.076 119.808 119.914 -0.050 0.000 2.295 261 V HA -0.249 3.869 4.120 -0.004 0.000 0.246 261 V C 2.658 178.704 176.094 -0.080 0.000 1.049 261 V CA 2.295 64.573 62.300 -0.037 0.000 1.024 261 V CB -0.798 31.030 31.823 0.009 0.000 0.648 261 V HN 0.663 nan 8.190 nan 0.000 0.447 262 R N 0.244 120.648 120.500 -0.159 0.000 2.096 262 R HA -0.122 4.216 4.340 -0.004 0.000 0.235 262 R C 2.037 178.273 176.300 -0.108 0.000 1.127 262 R CA 1.586 57.583 56.100 -0.171 0.000 0.968 262 R CB -0.324 29.778 30.300 -0.330 0.000 0.861 262 R HN 0.501 nan 8.270 nan 0.000 0.440 263 A N -0.271 122.489 122.820 -0.100 0.000 2.208 263 A HA 0.188 4.505 4.320 -0.004 0.000 0.209 263 A C 1.243 178.796 177.584 -0.051 0.000 1.161 263 A CA 0.682 52.678 52.037 -0.068 0.000 0.782 263 A CB -0.177 18.784 19.000 -0.065 0.000 0.816 263 A HN 0.540 nan 8.150 nan 0.000 0.477 264 G N 0.212 108.982 108.800 -0.050 0.000 2.273 264 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.280 264 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.280 264 G C 0.727 175.607 174.900 -0.034 0.000 1.047 264 G CA 0.922 46.001 45.100 -0.036 0.000 0.869 264 G HN 1.370 nan 8.290 nan 0.000 0.502 265 S N -1.600 114.073 115.700 -0.045 0.000 2.631 265 S HA 0.539 5.007 4.470 -0.004 0.000 0.217 265 S C 0.493 175.065 174.600 -0.047 0.000 0.958 265 S CA 0.831 59.004 58.200 -0.045 0.000 0.920 265 S CB -0.006 63.158 63.200 -0.059 0.000 0.776 265 S HN 1.863 nan 8.310 nan 0.000 0.517 266 L N -3.168 118.029 121.223 -0.043 0.000 2.653 266 L HA 0.707 5.045 4.340 -0.004 0.000 0.257 266 L C 0.224 177.074 176.870 -0.034 0.000 0.969 266 L CA -0.162 54.651 54.840 -0.044 0.000 0.869 266 L CB 0.825 42.844 42.059 -0.066 0.000 1.439 266 L HN 0.028 nan 8.230 nan 0.000 0.414 267 T N -1.407 113.124 114.554 -0.037 0.000 3.001 267 T HA 0.498 4.845 4.350 -0.004 0.000 0.251 267 T C 0.078 174.749 174.700 -0.049 0.000 1.040 267 T CA 0.582 62.664 62.100 -0.030 0.000 0.985 267 T CB 0.189 69.050 68.868 -0.012 0.000 1.011 267 T HN 0.616 nan 8.240 nan 0.000 0.509 268 L N 3.153 124.319 121.223 -0.095 0.000 2.518 268 L HA 0.560 4.898 4.340 -0.004 0.000 0.262 268 L C -2.974 173.813 176.870 -0.139 0.000 0.982 268 L CA -2.262 52.492 54.840 -0.144 0.000 0.873 268 L CB 1.958 43.851 42.059 -0.276 0.000 1.198 268 L HN -0.189 nan 8.230 nan 0.000 0.427 269 P HA 0.182 nan 4.420 nan 0.000 0.271 269 P C -1.083 176.208 177.300 -0.015 0.000 1.216 269 P CA 0.043 63.177 63.100 0.057 0.000 0.771 269 P CB 0.760 32.504 31.700 0.073 0.000 0.864 270 E N 4.115 124.374 120.200 0.099 0.000 3.303 270 E HA 0.251 4.599 4.350 -0.004 0.000 0.215 270 E C -2.211 174.496 176.600 0.179 0.000 1.181 270 E CA -1.903 54.541 56.400 0.073 0.000 0.998 270 E CB 1.061 30.795 29.700 0.057 0.000 1.312 270 E HN 0.446 nan 8.360 nan 0.000 0.412 271 P HA 0.069 nan 4.420 nan 0.000 0.276 271 P C -0.536 176.905 177.300 0.235 0.000 1.244 271 P CA -0.227 62.892 63.100 0.033 0.000 0.801 271 P CB 1.202 32.492 31.700 -0.683 0.000 1.006 272 D N 1.385 121.965 120.400 0.301 0.000 2.453 272 D HA 0.045 4.683 4.640 -0.004 0.000 0.238 272 D C 1.102 177.598 176.300 0.327 0.000 1.088 272 D CA -0.724 53.492 54.000 0.360 0.000 0.854 272 D CB 1.507 42.506 40.800 0.333 0.000 1.076 272 D HN -0.064 nan 8.370 nan 0.000 0.533 273 V N 3.953 124.077 119.914 0.349 0.000 2.660 273 V HA -0.242 3.876 4.120 -0.004 0.000 0.257 273 V C 1.936 178.056 176.094 0.043 0.000 1.088 273 V CA 2.860 65.255 62.300 0.157 0.000 1.106 273 V CB -0.280 31.380 31.823 -0.271 0.000 0.686 273 V HN 0.664 nan 8.190 nan 0.000 0.481 274 S N 0.290 116.033 115.700 0.073 0.000 2.603 274 S HA -0.007 4.461 4.470 -0.004 0.000 0.220 274 S C 1.179 175.794 174.600 0.026 0.000 0.967 274 S CA 0.714 58.937 58.200 0.039 0.000 0.920 274 S CB -0.322 62.936 63.200 0.097 0.000 0.773 274 S HN 0.897 nan 8.310 nan 0.000 0.529 275 N N -0.339 118.405 118.700 0.074 0.000 2.075 275 N HA 0.185 4.923 4.740 -0.004 0.000 0.226 275 N C 0.748 176.353 175.510 0.158 0.000 1.343 275 N CA -0.175 52.899 53.050 0.040 0.000 0.881 275 N CB -0.601 37.863 38.487 -0.038 0.000 1.100 275 N HN 0.260 nan 8.380 nan 0.000 0.495 276 I N 0.451 121.152 120.570 0.218 0.000 3.251 276 I HA 0.387 4.555 4.170 -0.004 0.000 0.277 276 I C 1.143 177.422 176.117 0.270 0.000 1.268 276 I CA 0.978 62.431 61.300 0.254 0.000 1.449 276 I CB -0.325 37.796 38.000 0.201 0.000 1.083 276 I HN 0.484 nan 8.210 nan 0.000 0.464 277 G N -0.741 108.232 108.800 0.290 0.000 2.200 277 G HA2 0.214 4.172 3.960 -0.004 0.000 0.145 277 G HA3 0.214 4.172 3.960 -0.004 0.000 0.145 277 G C 0.795 175.986 174.900 0.484 0.000 1.021 277 G CA -0.252 45.137 45.100 0.482 0.000 0.720 277 G HN 1.161 nan 8.290 nan 0.000 0.494 278 G N -1.194 107.758 108.800 0.254 0.000 2.698 278 G HA2 -0.003 3.954 3.960 -0.004 0.000 0.225 278 G HA3 -0.003 3.954 3.960 -0.004 0.000 0.225 278 G C 0.401 175.361 174.900 0.099 0.000 1.345 278 G CA 0.296 45.484 45.100 0.147 0.000 0.871 278 G HN 0.857 nan 8.290 nan 0.000 0.540 279 Y N 0.493 120.849 120.300 0.093 0.000 2.207 279 Y HA -0.096 4.451 4.550 -0.004 0.000 0.287 279 Y C 3.430 179.196 175.900 -0.223 0.000 1.156 279 Y CA 2.413 60.378 58.100 -0.224 0.000 1.182 279 Y CB -0.959 37.161 38.460 -0.566 0.000 0.979 279 Y HN 0.622 nan 8.280 nan 0.000 0.521 280 T N -0.792 113.893 114.554 0.217 0.000 2.607 280 T HA -0.213 4.135 4.350 -0.004 0.000 0.267 280 T C 1.884 176.488 174.700 -0.160 0.000 1.049 280 T CA 2.352 64.514 62.100 0.102 0.000 1.162 280 T CB -0.625 68.304 68.868 0.103 0.000 0.863 280 T HN 0.391 nan 8.240 nan 0.000 0.424 281 T N 1.249 115.707 114.554 -0.161 0.000 2.942 281 T HA 0.090 4.438 4.350 -0.004 0.000 0.265 281 T C 1.565 176.176 174.700 -0.149 0.000 1.062 281 T CA 0.483 62.441 62.100 -0.237 0.000 1.139 281 T CB -0.480 68.306 68.868 -0.135 0.000 0.883 281 T HN 0.336 nan 8.240 nan 0.000 0.468 282 F N 2.450 122.289 119.950 -0.186 0.000 2.065 282 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 282 F C 2.500 178.147 175.800 -0.256 0.000 1.112 282 F CA 1.417 59.291 58.000 -0.210 0.000 1.212 282 F CB -0.046 38.866 39.000 -0.147 0.000 0.975 282 F HN -0.071 nan 8.300 nan 0.000 0.476 283 R N 0.183 120.699 120.500 0.027 0.000 2.120 283 R HA -0.154 4.184 4.340 -0.004 0.000 0.234 283 R C 2.075 178.275 176.300 -0.166 0.000 1.123 283 R CA 1.597 57.633 56.100 -0.106 0.000 0.975 283 R CB -0.315 29.813 30.300 -0.287 0.000 0.866 283 R HN 0.339 nan 8.270 nan 0.000 0.446 284 K N 0.097 120.370 120.400 -0.211 0.000 2.103 284 K HA -0.040 4.278 4.320 -0.004 0.000 0.204 284 K C 2.019 178.466 176.600 -0.255 0.000 1.052 284 K CA 0.966 57.117 56.287 -0.227 0.000 0.945 284 K CB 0.046 32.381 32.500 -0.275 0.000 0.722 284 K HN -0.029 nan 8.250 nan 0.000 0.443 285 V N 1.477 121.173 119.914 -0.363 0.000 2.427 285 V HA -0.235 3.883 4.120 -0.004 0.000 0.248 285 V C 2.321 178.183 176.094 -0.387 0.000 1.051 285 V CA 1.983 63.987 62.300 -0.493 0.000 1.048 285 V CB -0.601 30.662 31.823 -0.933 0.000 0.666 285 V HN 0.341 nan 8.190 nan 0.000 0.456 286 A N 0.091 122.710 122.820 -0.335 0.000 1.908 286 A HA -0.142 4.176 4.320 -0.004 0.000 0.218 286 A C 2.417 180.005 177.584 0.006 0.000 1.181 286 A CA 2.112 54.078 52.037 -0.118 0.000 0.627 286 A CB -0.721 18.257 19.000 -0.036 0.000 0.818 286 A HN 0.570 nan 8.150 nan 0.000 0.445 287 A N -0.305 122.464 122.820 -0.086 0.000 1.930 287 A HA 0.007 4.325 4.320 -0.004 0.000 0.217 287 A C 2.151 179.673 177.584 -0.102 0.000 1.175 287 A CA 1.370 53.348 52.037 -0.098 0.000 0.627 287 A CB -0.540 18.399 19.000 -0.101 0.000 0.815 287 A HN 0.476 nan 8.150 nan 0.000 0.443 288 L N -0.835 120.328 121.223 -0.099 0.000 2.046 288 L HA -0.209 4.129 4.340 -0.004 0.000 0.208 288 L C 3.120 179.959 176.870 -0.052 0.000 1.077 288 L CA 1.176 55.979 54.840 -0.062 0.000 0.747 288 L CB -0.667 41.365 42.059 -0.044 0.000 0.896 288 L HN 0.450 nan 8.230 nan 0.000 0.432 289 A N -0.168 122.623 122.820 -0.049 0.000 1.902 289 A HA -0.261 4.056 4.320 -0.004 0.000 0.217 289 A C 2.260 179.806 177.584 -0.063 0.000 1.181 289 A CA 1.873 53.909 52.037 -0.002 0.000 0.623 289 A CB -0.512 18.530 19.000 0.070 0.000 0.818 289 A HN 0.478 nan 8.150 nan 0.000 0.443 290 E N -0.183 119.876 120.200 -0.236 0.000 2.077 290 E HA -0.111 4.237 4.350 -0.004 0.000 0.193 290 E C 2.096 178.560 176.600 -0.228 0.000 0.989 290 E CA 0.987 57.097 56.400 -0.483 0.000 0.800 290 E CB -0.250 29.057 29.700 -0.655 0.000 0.746 290 E HN 0.538 nan 8.360 nan 0.000 0.452 291 A N 1.070 123.802 122.820 -0.146 0.000 1.972 291 A HA -0.130 4.188 4.320 -0.004 0.000 0.219 291 A C 1.749 179.295 177.584 -0.062 0.000 1.169 291 A CA 1.246 53.230 52.037 -0.089 0.000 0.635 291 A CB -0.328 18.636 19.000 -0.059 0.000 0.810 291 A HN 0.263 nan 8.150 nan 0.000 0.446 292 N N 0.205 118.873 118.700 -0.054 0.000 2.313 292 N HA 0.003 4.741 4.740 -0.004 0.000 0.207 292 N C 0.072 175.563 175.510 -0.033 0.000 1.141 292 N CA 0.298 53.329 53.050 -0.032 0.000 0.830 292 N CB -0.249 38.228 38.487 -0.017 0.000 1.008 292 N HN 0.581 nan 8.380 nan 0.000 0.481 296 L N 0.276 121.402 121.223 -0.162 0.000 2.438 296 L HA 0.777 5.115 4.340 -0.004 0.000 0.270 296 L C -0.463 176.347 176.870 -0.101 0.000 0.972 296 L CA 0.393 55.102 54.840 -0.218 0.000 0.831 296 L CB 1.932 43.709 42.059 -0.470 0.000 1.273 296 L HN 0.663 nan 8.230 nan 0.000 0.405 297 T N 1.906 116.430 114.554 -0.050 0.000 2.718 297 T HA 0.951 5.299 4.350 -0.004 0.000 0.267 297 T C -0.661 174.126 174.700 0.146 0.000 0.957 297 T CA 0.314 62.469 62.100 0.093 0.000 1.025 297 T CB 1.273 70.194 68.868 0.088 0.000 1.355 297 T HN 0.967 nan 8.240 nan 0.000 0.572 298 S N 0.058 115.913 115.700 0.259 0.000 2.643 298 S HA 0.512 4.980 4.470 -0.004 0.000 0.270 298 S C -1.708 173.096 174.600 0.341 0.000 1.166 298 S CA -0.884 57.501 58.200 0.308 0.000 0.815 298 S CB 1.486 64.917 63.200 0.386 0.000 1.139 298 S HN 0.996 nan 8.310 nan 0.000 0.472 299 H N 0.008 119.216 119.070 0.230 0.000 2.759 299 H HA 0.575 5.129 4.556 -0.003 0.000 0.354 299 H C 0.196 175.671 175.328 0.246 0.000 1.074 299 H CA 0.807 56.971 56.048 0.192 0.000 1.226 299 H CB 1.169 31.027 29.762 0.160 0.000 1.648 299 H HN 1.867 nan 8.280 nan 0.000 0.529 300 G N 1.989 110.708 108.800 -0.135 0.000 2.787 300 G HA2 -0.112 3.846 3.960 -0.004 0.000 0.685 300 G HA3 -0.112 3.846 3.960 -0.004 0.000 0.685 300 G C 0.441 175.461 174.900 0.199 0.000 1.437 300 G CA 0.066 45.279 45.100 0.188 0.000 0.872 300 G HN 1.719 nan 8.290 nan 0.000 0.566 301 V N -2.022 117.966 119.914 0.124 0.000 5.620 301 V HA -0.321 3.797 4.120 -0.004 0.000 0.192 301 V C 1.832 177.954 176.094 0.047 0.000 0.714 301 V CA 2.756 65.098 62.300 0.069 0.000 0.544 301 V CB -2.188 29.699 31.823 0.107 0.000 0.189 301 V HN 2.553 nan 8.190 nan 0.000 0.450 302 H N 0.116 119.166 119.070 -0.032 0.000 2.489 302 H HA -0.093 4.461 4.556 -0.004 0.000 0.293 302 H C 1.398 176.739 175.328 0.021 0.000 1.066 302 H CA 1.597 57.640 56.048 -0.008 0.000 1.305 302 H CB -0.176 29.570 29.762 -0.026 0.000 1.386 302 H HN 0.673 nan 8.280 nan 0.000 0.551 303 D N 0.982 121.111 120.400 -0.452 0.000 2.219 303 D HA -0.046 4.592 4.640 -0.004 0.000 0.205 303 D C 2.292 178.573 176.300 -0.032 0.000 0.970 303 D CA 0.696 54.544 54.000 -0.254 0.000 0.851 303 D CB 0.331 41.035 40.800 -0.160 0.000 0.943 303 D HN 0.439 nan 8.370 nan 0.000 0.488 304 L N 0.273 121.481 121.223 -0.025 0.000 2.221 304 L HA -0.019 4.319 4.340 -0.004 0.000 0.202 304 L C 2.456 179.439 176.870 0.189 0.000 1.074 304 L CA 0.667 55.548 54.840 0.068 0.000 0.795 304 L CB -0.335 41.611 42.059 -0.187 0.000 0.960 304 L HN -0.110 nan 8.230 nan 0.000 0.458 305 T N -0.311 114.261 114.554 0.030 0.000 2.833 305 T HA -0.193 4.154 4.350 -0.004 0.000 0.269 305 T C 1.935 176.647 174.700 0.021 0.000 1.054 305 T CA 1.272 63.357 62.100 -0.026 0.000 1.135 305 T CB -0.215 68.644 68.868 -0.016 0.000 0.869 305 T HN 0.127 nan 8.240 nan 0.000 0.466 306 V N 1.698 121.622 119.914 0.017 0.000 2.380 306 V HA -0.284 3.834 4.120 -0.004 0.000 0.251 306 V C 2.355 178.395 176.094 -0.091 0.000 1.063 306 V CA 1.872 64.133 62.300 -0.065 0.000 1.055 306 V CB -0.557 31.172 31.823 -0.158 0.000 0.657 306 V HN 0.618 nan 8.190 nan 0.000 0.455 307 H N -0.028 119.116 119.070 0.123 0.000 2.389 307 H HA -0.017 4.536 4.556 -0.004 0.000 0.299 307 H C 2.332 177.816 175.328 0.260 0.000 1.081 307 H CA 1.660 57.817 56.048 0.181 0.000 1.345 307 H CB -0.397 29.419 29.762 0.090 0.000 1.393 307 H HN 0.585 nan 8.280 nan 0.000 0.520 308 A N 1.004 123.983 122.820 0.266 0.000 1.898 308 A HA -0.060 4.258 4.320 -0.004 0.000 0.216 308 A C 2.566 180.205 177.584 0.091 0.000 1.181 308 A CA 0.815 52.884 52.037 0.053 0.000 0.620 308 A CB -0.724 17.989 19.000 -0.478 0.000 0.819 308 A HN 0.271 nan 8.150 nan 0.000 0.442 309 L N -0.907 120.355 121.223 0.065 0.000 2.395 309 L HA -0.015 4.323 4.340 -0.004 0.000 0.218 309 L C 2.605 179.527 176.870 0.088 0.000 1.130 309 L CA 0.605 55.493 54.840 0.079 0.000 0.826 309 L CB -0.249 41.852 42.059 0.069 0.000 0.941 309 L HN 0.423 nan 8.230 nan 0.000 0.451 310 A N -0.519 122.366 122.820 0.107 0.000 2.218 310 A HA -0.030 4.287 4.320 -0.004 0.000 0.209 310 A C 2.149 179.932 177.584 0.332 0.000 1.168 310 A CA 1.015 53.114 52.037 0.103 0.000 0.804 310 A CB -0.171 18.750 19.000 -0.132 0.000 0.834 310 A HN 0.419 nan 8.150 nan 0.000 0.482 311 S N -0.822 115.080 115.700 0.338 0.000 2.539 311 S HA 0.355 4.823 4.470 -0.004 0.000 0.221 311 S C 0.257 175.000 174.600 0.238 0.000 0.987 311 S CA 0.289 58.711 58.200 0.371 0.000 0.929 311 S CB -0.634 62.812 63.200 0.409 0.000 0.832 311 S HN 0.850 nan 8.310 nan 0.000 0.492 312 V N -1.572 118.421 119.914 0.133 0.000 2.769 312 V HA 0.678 4.796 4.120 -0.004 0.000 0.312 312 V C -2.140 173.778 176.094 -0.294 0.000 1.061 312 V CA -2.223 60.088 62.300 0.019 0.000 0.931 312 V CB 1.902 33.754 31.823 0.048 0.000 1.010 312 V HN -0.054 nan 8.190 nan 0.000 0.433 313 P HA -0.056 nan 4.420 nan 0.000 0.224 313 P C 0.774 177.856 177.300 -0.364 0.000 1.157 313 P CA 1.351 63.882 63.100 -0.949 0.000 0.799 313 P CB -0.074 31.302 31.700 -0.539 0.000 0.809 314 H N -0.158 118.738 119.070 -0.290 0.000 2.538 314 H HA 0.250 4.803 4.556 -0.004 0.000 0.286 314 H C 0.330 175.602 175.328 -0.093 0.000 1.035 314 H CA -0.719 55.237 56.048 -0.154 0.000 1.169 314 H CB -1.050 28.645 29.762 -0.112 0.000 1.417 314 H HN 0.038 nan 8.280 nan 0.000 0.567 315 R N 0.180 120.523 120.500 -0.262 0.000 2.734 315 R HA 0.381 4.719 4.340 -0.004 0.000 0.266 315 R C 0.141 176.397 176.300 -0.073 0.000 1.044 315 R CA -0.080 55.913 56.100 -0.178 0.000 1.128 315 R CB 0.129 30.373 30.300 -0.093 0.000 1.010 315 R HN 0.157 nan 8.270 nan 0.000 0.461 316 T N -0.006 114.541 114.554 -0.012 0.000 2.669 316 T HA 0.423 4.771 4.350 -0.004 0.000 0.283 316 T C -0.478 174.281 174.700 0.100 0.000 1.019 316 T CA -0.796 61.303 62.100 -0.001 0.000 1.039 316 T CB 0.134 69.077 68.868 0.126 0.000 1.374 316 T HN 0.379 nan 8.240 nan 0.000 0.523 320 A N 4.677 127.171 122.820 -0.544 0.000 2.855 320 A HA 0.244 4.562 4.320 -0.004 0.000 0.301 320 A C 0.249 177.520 177.584 -0.522 0.000 1.076 320 A CA -0.492 51.129 52.037 -0.694 0.000 1.004 320 A CB -0.284 18.384 19.000 -0.553 0.000 1.152 320 A HN 0.675 nan 8.150 nan 0.000 0.531 326 H N -0.058 119.023 119.070 0.019 0.000 2.426 326 H HA -0.097 4.457 4.556 -0.003 0.000 0.298 326 H C 1.982 177.268 175.328 -0.070 0.000 1.107 326 H CA 1.079 57.116 56.048 -0.018 0.000 1.298 326 H CB 0.426 30.188 29.762 0.001 0.000 1.377 326 H HN 0.450 nan 8.280 nan 0.000 0.519 327 A N 0.382 123.193 122.820 -0.015 0.000 2.067 327 A HA -0.071 4.247 4.320 -0.004 0.000 0.219 327 A C 0.284 177.593 177.584 -0.459 0.000 1.158 327 A CA 0.868 52.731 52.037 -0.289 0.000 0.661 327 A CB -0.203 18.511 19.000 -0.477 0.000 0.801 327 A HN 0.245 nan 8.150 nan 0.000 0.452 331 E N 2.157 122.338 120.200 -0.031 0.000 2.731 331 E HA 0.500 4.848 4.350 -0.004 0.000 0.248 331 E C -2.610 173.930 176.600 -0.099 0.000 1.084 331 E CA -1.586 54.780 56.400 -0.057 0.000 0.776 331 E CB 1.247 30.931 29.700 -0.026 0.000 1.404 331 E HN 0.513 nan 8.360 nan 0.000 0.395 335 V N 1.930 121.754 119.914 -0.150 0.000 2.406 335 V HA 0.621 4.739 4.120 -0.004 0.000 0.272 335 V C 0.055 176.038 176.094 -0.184 0.000 1.043 335 V CA 0.140 62.291 62.300 -0.248 0.000 0.915 335 V CB 1.156 32.638 31.823 -0.568 0.000 0.988 335 V HN 0.885 nan 8.190 nan 0.000 0.466 336 T N 3.772 118.243 114.554 -0.138 0.000 2.881 336 T HA 0.331 4.679 4.350 -0.004 0.000 0.291 336 T C -0.329 174.328 174.700 -0.073 0.000 0.990 336 T CA -0.434 61.612 62.100 -0.091 0.000 0.976 336 T CB 0.894 69.722 68.868 -0.067 0.000 0.970 336 T HN 0.791 nan 8.240 nan 0.000 0.438 337 D N 2.387 122.756 120.400 -0.051 0.000 2.708 337 D HA -0.188 4.450 4.640 -0.004 0.000 0.236 337 D C 1.245 177.533 176.300 -0.020 0.000 1.146 337 D CA 1.762 55.748 54.000 -0.023 0.000 0.662 337 D CB -1.302 39.488 40.800 -0.018 0.000 1.059 337 D HN 1.301 nan 8.370 nan 0.000 0.428 338 G N -1.794 106.982 108.800 -0.039 0.000 2.143 338 G HA2 -0.327 3.631 3.960 -0.004 0.000 0.248 338 G HA3 -0.327 3.631 3.960 -0.004 0.000 0.248 338 G C 0.391 175.285 174.900 -0.010 0.000 0.991 338 G CA 0.473 45.569 45.100 -0.007 0.000 0.689 338 G HN 0.667 nan 8.290 nan 0.000 0.522 339 C N -1.371 117.890 119.300 -0.066 0.000 3.236 339 C HA 0.878 5.336 4.460 -0.004 0.000 0.312 339 C C 0.322 175.258 174.990 -0.089 0.000 1.374 339 C CA -0.314 58.670 59.018 -0.058 0.000 1.455 339 C CB 1.673 29.382 27.740 -0.051 0.000 1.834 339 C HN 1.186 nan 8.230 nan 0.000 0.460 340 V N -0.676 119.195 119.914 -0.072 0.000 3.001 340 V HA 0.907 5.025 4.120 -0.004 0.000 0.314 340 V C -0.475 175.555 176.094 -0.106 0.000 1.099 340 V CA -0.279 61.978 62.300 -0.071 0.000 0.989 340 V CB 1.839 33.656 31.823 -0.010 0.000 1.040 340 V HN 0.810 nan 8.190 nan 0.000 0.434 341 S N 1.706 117.332 115.700 -0.122 0.000 2.478 341 S HA 0.793 5.261 4.470 -0.004 0.000 0.312 341 S C 0.215 174.685 174.600 -0.216 0.000 1.094 341 S CA -0.094 57.996 58.200 -0.184 0.000 1.081 341 S CB 1.378 64.490 63.200 -0.148 0.000 1.007 341 S HN 1.527 nan 8.310 nan 0.000 0.475 342 A N 5.440 128.041 122.820 -0.366 0.000 2.520 342 A HA 0.437 4.755 4.320 -0.004 0.000 0.245 342 A C -1.935 175.544 177.584 -0.175 0.000 1.072 342 A CA -0.810 50.977 52.037 -0.417 0.000 0.761 342 A CB -0.493 18.061 19.000 -0.744 0.000 1.004 342 A HN 0.519 nan 8.150 nan 0.000 0.499 343 P HA 0.183 nan 4.420 nan 0.000 0.274 343 P C -0.592 176.889 177.300 0.301 0.000 1.246 343 P CA -0.206 62.971 63.100 0.130 0.000 0.795 343 P CB 0.802 32.583 31.700 0.134 0.000 1.006 344 D N -0.051 120.492 120.400 0.238 0.000 2.363 344 D HA 0.087 4.725 4.640 -0.004 0.000 0.214 344 D C 0.726 177.104 176.300 0.129 0.000 1.093 344 D CA 0.163 54.310 54.000 0.244 0.000 0.837 344 D CB 0.269 41.185 40.800 0.195 0.000 0.948 344 D HN 0.278 nan 8.370 nan 0.000 0.507 345 R N 1.233 121.804 120.500 0.119 0.000 2.679 345 R HA 0.250 4.588 4.340 -0.004 0.000 0.269 345 R C -2.361 173.948 176.300 0.016 0.000 1.076 345 R CA -1.339 54.798 56.100 0.060 0.000 1.160 345 R CB -0.230 30.111 30.300 0.069 0.000 1.054 345 R HN -0.138 nan 8.270 nan 0.000 0.507 346 P HA -0.021 nan 4.420 nan 0.000 0.266 346 P C 0.296 177.521 177.300 -0.124 0.000 1.195 346 P CA 1.022 64.074 63.100 -0.080 0.000 0.768 346 P CB 0.699 32.361 31.700 -0.064 0.000 0.838 347 G N 2.563 111.240 108.800 -0.204 0.000 2.542 347 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.235 347 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.235 347 G C 0.762 175.427 174.900 -0.391 0.000 1.286 347 G CA 0.291 45.207 45.100 -0.306 0.000 0.904 347 G HN 0.753 nan 8.290 nan 0.000 0.577 348 H N 0.710 119.670 119.070 -0.183 0.000 2.553 348 H HA 0.346 4.900 4.556 -0.004 0.000 0.265 348 H C 2.043 177.465 175.328 0.157 0.000 0.964 348 H CA 0.725 56.639 56.048 -0.224 0.000 1.156 348 H CB 0.200 30.009 29.762 0.078 0.000 1.411 348 H HN 2.332 nan 8.280 nan 0.000 0.558 349 G N 1.268 110.236 108.800 0.280 0.000 2.168 349 G HA2 -0.314 3.644 3.960 -0.004 0.000 0.263 349 G HA3 -0.314 3.644 3.960 -0.004 0.000 0.263 349 G C 0.140 175.237 174.900 0.328 0.000 0.977 349 G CA 0.381 45.646 45.100 0.275 0.000 0.659 349 G HN 0.339 nan 8.290 nan 0.000 0.533 350 V N 0.546 120.791 119.914 0.552 0.000 2.465 350 V HA 0.598 4.716 4.120 -0.004 0.000 0.279 350 V C 0.447 176.722 176.094 0.302 0.000 1.045 350 V CA -0.523 61.959 62.300 0.304 0.000 0.938 350 V CB 1.810 33.708 31.823 0.124 0.000 0.986 350 V HN 0.275 nan 8.190 nan 0.000 0.467 351 V N 6.570 126.593 119.914 0.181 0.000 2.525 351 V HA 0.468 4.585 4.120 -0.004 0.000 0.299 351 V C -0.270 175.868 176.094 0.072 0.000 1.034 351 V CA -0.475 61.922 62.300 0.162 0.000 0.863 351 V CB 1.731 33.631 31.823 0.129 0.000 0.999 351 V HN 0.631 nan 8.190 nan 0.000 0.423 352 L N 3.102 124.338 121.223 0.021 0.000 2.334 352 L HA 0.563 4.901 4.340 -0.004 0.000 0.275 352 L C 0.159 176.919 176.870 -0.183 0.000 1.036 352 L CA -0.544 54.164 54.840 -0.220 0.000 0.807 352 L CB 1.411 43.081 42.059 -0.649 0.000 1.231 352 L HN 0.542 nan 8.230 nan 0.000 0.438 353 D N 1.579 121.882 120.400 -0.161 0.000 2.483 353 D HA 0.095 4.732 4.640 -0.004 0.000 0.220 353 D C 0.721 176.948 176.300 -0.122 0.000 1.173 353 D CA -0.108 53.867 54.000 -0.042 0.000 0.964 353 D CB 0.443 41.256 40.800 0.022 0.000 1.046 353 D HN 0.291 nan 8.370 nan 0.000 0.517 354 F N 1.490 121.422 119.950 -0.030 0.000 2.333 354 F HA -0.080 4.445 4.527 -0.004 0.000 0.300 354 F C 2.221 178.012 175.800 -0.016 0.000 1.083 354 F CA 0.731 58.697 58.000 -0.057 0.000 1.395 354 F CB 0.171 39.176 39.000 0.007 0.000 1.056 354 F HN 0.372 nan 8.300 nan 0.000 0.529 355 E N -0.058 120.240 120.200 0.164 0.000 2.028 355 E HA -0.234 4.114 4.350 -0.004 0.000 0.191 355 E C 2.255 178.904 176.600 0.081 0.000 0.988 355 E CA 1.021 57.492 56.400 0.117 0.000 0.799 355 E CB -0.276 29.479 29.700 0.091 0.000 0.755 355 E HN 0.316 nan 8.360 nan 0.000 0.447 356 R N 0.961 121.500 120.500 0.065 0.000 2.120 356 R HA -0.094 4.244 4.340 -0.004 0.000 0.234 356 R C 2.260 178.581 176.300 0.035 0.000 1.123 356 R CA 0.793 56.945 56.100 0.087 0.000 0.975 356 R CB -0.078 30.311 30.300 0.148 0.000 0.866 356 R HN 0.135 nan 8.270 nan 0.000 0.446 357 L N -0.547 120.593 121.223 -0.138 0.000 2.217 357 L HA 0.037 4.375 4.340 -0.004 0.000 0.211 357 L C 2.432 179.262 176.870 -0.066 0.000 1.107 357 L CA 0.869 55.455 54.840 -0.424 0.000 0.783 357 L CB -0.548 40.906 42.059 -1.008 0.000 0.919 357 L HN 0.440 nan 8.230 nan 0.000 0.442 358 G N 0.219 109.087 108.800 0.114 0.000 2.507 358 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.221 358 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.221 358 G C 1.722 176.717 174.900 0.158 0.000 1.119 358 G CA 0.808 46.046 45.100 0.230 0.000 0.751 358 G HN 0.322 nan 8.290 nan 0.000 0.574 359 R N 0.103 120.659 120.500 0.095 0.000 2.152 359 R HA 0.083 4.420 4.340 -0.004 0.000 0.232 359 R C 1.641 177.979 176.300 0.062 0.000 1.117 359 R CA 0.811 56.952 56.100 0.067 0.000 0.981 359 R CB -0.236 30.097 30.300 0.056 0.000 0.870 359 R HN 0.431 nan 8.270 nan 0.000 0.451 360 L N 0.873 122.144 121.223 0.079 0.000 2.700 360 L HA 0.340 4.677 4.340 -0.004 0.000 0.234 360 L C 0.539 177.494 176.870 0.143 0.000 1.156 360 L CA -0.510 54.368 54.840 0.064 0.000 0.946 360 L CB 0.464 42.500 42.059 -0.039 0.000 1.216 360 L HN 0.064 nan 8.230 nan 0.000 0.493 361 A N 0.785 123.709 122.820 0.173 0.000 2.462 361 A HA 0.395 4.713 4.320 -0.004 0.000 0.243 361 A C -0.096 177.438 177.584 -0.083 0.000 1.076 361 A CA 0.128 52.139 52.037 -0.044 0.000 0.773 361 A CB 0.829 19.794 19.000 -0.060 0.000 1.010 361 A HN 0.057 nan 8.150 nan 0.000 0.493 362 V N 0.000 119.822 119.914 -0.154 0.000 2.409 362 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 362 V CA 0.000 62.242 62.300 -0.097 0.000 1.235 362 V CB 0.000 31.776 31.823 -0.079 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556