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 3ck5_1_C 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 0.000 176.864 176.870 -0.010 0.000 1.165 3 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 3 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 4 I N 1.442 122.009 120.570 -0.006 0.000 2.304 4 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 4 I C 0.574 176.690 176.117 -0.001 0.000 1.018 4 I CA 0.176 61.474 61.300 -0.003 0.000 1.260 4 I CB 1.296 39.298 38.000 0.003 0.000 1.390 4 I HN 0.729 nan 8.210 nan 0.000 0.475 5 E N 5.471 125.670 120.200 -0.002 0.000 2.514 5 E HA 0.195 4.545 4.350 -0.000 0.000 0.215 5 E C 0.319 176.919 176.600 -0.001 0.000 0.946 5 E CA -0.099 56.300 56.400 -0.002 0.000 1.038 5 E CB 1.135 30.833 29.700 -0.004 0.000 1.069 5 E HN 0.461 nan 8.360 nan 0.000 0.503 6 R N 0.796 121.296 120.500 -0.000 0.000 2.584 6 R HA 0.436 4.776 4.340 -0.000 0.000 0.276 6 R C -1.984 174.319 176.300 0.005 0.000 1.046 6 R CA -0.427 55.673 56.100 -0.000 0.000 0.906 6 R CB 2.060 32.356 30.300 -0.006 0.000 1.215 6 R HN -0.138 nan 8.270 nan 0.000 0.449 7 V N 4.375 124.294 119.914 0.007 0.000 2.569 7 V HA 0.528 4.648 4.120 -0.000 0.000 0.301 7 V C -0.670 175.433 176.094 0.016 0.000 1.044 7 V CA -0.765 61.545 62.300 0.017 0.000 0.874 7 V CB 1.868 33.704 31.823 0.023 0.000 1.002 7 V HN 0.709 nan 8.190 nan 0.000 0.424 8 R N 2.356 122.867 120.500 0.019 0.000 2.439 8 R HA 0.697 5.037 4.340 -0.000 0.000 0.310 8 R C -0.894 175.438 176.300 0.055 0.000 0.955 8 R CA -0.485 55.625 56.100 0.017 0.000 0.853 8 R CB 2.245 32.532 30.300 -0.021 0.000 1.171 8 R HN 0.677 nan 8.270 nan 0.000 0.449 9 T N 2.436 117.025 114.554 0.057 0.000 2.792 9 T HA 0.324 4.674 4.350 -0.000 0.000 0.280 9 T C -0.900 173.844 174.700 0.072 0.000 0.990 9 T CA -0.690 61.461 62.100 0.086 0.000 0.960 9 T CB 1.467 70.373 68.868 0.064 0.000 0.939 9 T HN 0.424 nan 8.240 nan 0.000 0.439 10 D N 1.568 122.046 120.400 0.129 0.000 2.433 10 D HA 0.653 5.293 4.640 -0.000 0.000 0.236 10 D C -1.103 175.157 176.300 -0.066 0.000 1.026 10 D CA -0.602 53.396 54.000 -0.002 0.000 0.884 10 D CB 1.707 42.568 40.800 0.101 0.000 1.384 10 D HN 0.250 nan 8.370 nan 0.000 0.477 11 L N 1.884 122.903 121.223 -0.340 0.000 2.346 11 L HA 0.639 4.979 4.340 -0.000 0.000 0.274 11 L C -1.850 174.726 176.870 -0.489 0.000 1.007 11 L CA -0.411 54.303 54.840 -0.211 0.000 0.818 11 L CB 0.877 42.866 42.059 -0.115 0.000 1.284 11 L HN 0.412 nan 8.230 nan 0.000 0.424 12 Y N 2.959 123.262 120.300 0.006 0.000 2.571 12 Y HA 0.623 5.173 4.550 -0.000 0.000 0.341 12 Y C -0.348 175.526 175.900 -0.045 0.000 1.076 12 Y CA -1.038 57.036 58.100 -0.042 0.000 1.029 12 Y CB 1.778 40.174 38.460 -0.106 0.000 1.308 12 Y HN 0.290 nan 8.280 nan 0.000 0.461 13 R N 2.752 123.297 120.500 0.074 0.000 2.332 13 R HA 0.401 4.741 4.340 -0.000 0.000 0.306 13 R C -1.372 174.855 176.300 -0.122 0.000 1.117 13 R CA -0.501 55.585 56.100 -0.022 0.000 1.108 13 R CB 0.558 30.838 30.300 -0.033 0.000 1.126 13 R HN 0.493 nan 8.270 nan 0.000 0.548 14 I N 5.571 125.984 120.570 -0.261 0.000 2.322 14 I HA 0.226 4.396 4.170 -0.000 0.000 0.292 14 I C -1.787 174.007 176.117 -0.539 0.000 1.060 14 I CA -3.411 57.632 61.300 -0.429 0.000 1.309 14 I CB 0.621 38.276 38.000 -0.574 0.000 1.415 14 I HN 0.112 nan 8.210 nan 0.000 0.492 15 P HA 0.213 nan 4.420 nan 0.000 0.275 15 P C -0.593 176.567 177.300 -0.234 0.000 1.228 15 P CA -0.414 62.549 63.100 -0.229 0.000 0.786 15 P CB 1.252 32.885 31.700 -0.111 0.000 0.927 16 L N 5.135 126.250 121.223 -0.181 0.000 2.305 16 L HA 0.210 4.550 4.340 -0.000 0.000 0.281 16 L C -0.685 176.156 176.870 -0.050 0.000 1.085 16 L CA -1.732 53.045 54.840 -0.104 0.000 0.813 16 L CB 0.750 42.783 42.059 -0.043 0.000 1.157 16 L HN 0.287 nan 8.230 nan 0.000 0.436 17 P HA -0.001 nan 4.420 nan 0.000 0.250 17 P C -0.151 177.144 177.300 -0.008 0.000 1.239 17 P CA 0.548 63.640 63.100 -0.014 0.000 0.756 17 P CB 0.176 31.873 31.700 -0.004 0.000 1.013 18 T N -1.216 113.335 114.554 -0.004 0.000 2.693 18 T HA 0.288 4.638 4.350 -0.000 0.000 0.304 18 T C -0.722 173.982 174.700 0.007 0.000 1.471 18 T CA -0.890 61.210 62.100 0.000 0.000 0.993 18 T CB 1.492 70.362 68.868 0.004 0.000 1.554 18 T HN -0.213 nan 8.240 nan 0.000 0.496 19 R N 1.265 121.770 120.500 0.009 0.000 2.265 19 R HA 0.579 4.919 4.340 -0.000 0.000 0.314 19 R C -0.649 175.668 176.300 0.028 0.000 1.053 19 R CA -0.361 55.749 56.100 0.017 0.000 0.931 19 R CB 0.062 30.370 30.300 0.013 0.000 1.024 19 R HN 0.488 nan 8.270 nan 0.000 0.457 20 L N 1.430 122.679 121.223 0.043 0.000 2.303 20 L HA 0.628 4.968 4.340 -0.000 0.000 0.266 20 L C 0.457 177.362 176.870 0.059 0.000 1.011 20 L CA -0.742 54.133 54.840 0.058 0.000 0.818 20 L CB 2.256 44.365 42.059 0.083 0.000 1.326 20 L HN 0.730 nan 8.230 nan 0.000 0.435 21 T N -1.905 112.685 114.554 0.060 0.000 2.840 21 T HA 0.667 5.017 4.350 -0.000 0.000 0.317 21 T C -1.708 173.022 174.700 0.050 0.000 1.401 21 T CA -0.815 61.317 62.100 0.053 0.000 1.028 21 T CB 2.704 71.594 68.868 0.036 0.000 1.317 21 T HN 0.771 nan 8.240 nan 0.000 0.495 22 D N -0.558 119.867 120.400 0.041 0.000 2.742 22 D HA 0.263 4.903 4.640 -0.000 0.000 0.262 22 D C 1.245 177.548 176.300 0.005 0.000 1.240 22 D CA 0.082 54.095 54.000 0.021 0.000 0.752 22 D CB 0.962 41.782 40.800 0.034 0.000 1.290 22 D HN 0.764 nan 8.370 nan 0.000 0.420 23 S N 0.570 116.250 115.700 -0.034 0.000 2.378 23 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 23 S C 1.038 175.617 174.600 -0.035 0.000 1.052 23 S CA 1.957 60.123 58.200 -0.056 0.000 1.084 23 S CB -1.316 61.805 63.200 -0.130 0.000 0.950 23 S HN 1.170 nan 8.310 nan 0.000 0.440 24 T N -1.829 112.716 114.554 -0.016 0.000 2.821 24 T HA 0.430 4.780 4.350 -0.000 0.000 0.307 24 T C -0.324 174.436 174.700 0.100 0.000 1.034 24 T CA -0.472 61.633 62.100 0.009 0.000 0.953 24 T CB 0.518 69.387 68.868 0.002 0.000 0.968 24 T HN 0.417 nan 8.240 nan 0.000 0.462 25 H N 1.810 120.874 119.070 -0.010 0.000 2.750 25 H HA -0.153 4.403 4.556 -0.000 0.000 0.327 25 H C 1.284 176.619 175.328 0.011 0.000 1.199 25 H CA 0.880 56.925 56.048 -0.006 0.000 1.149 25 H CB -1.255 28.494 29.762 -0.021 0.000 1.543 25 H HN 1.020 nan 8.280 nan 0.000 0.427 26 G N -0.437 108.444 108.800 0.136 0.000 2.744 26 G HA2 0.260 4.220 3.960 -0.000 0.000 0.211 26 G HA3 0.260 4.220 3.960 -0.000 0.000 0.211 26 G C 1.123 176.084 174.900 0.102 0.000 1.143 26 G CA 0.517 45.677 45.100 0.100 0.000 0.788 26 G HN 0.733 nan 8.290 nan 0.000 0.534 31 F N -1.376 118.581 119.950 0.012 0.000 2.575 31 F HA 0.778 5.305 4.527 0.000 0.000 0.330 31 F C -0.027 175.806 175.800 0.056 0.000 1.056 31 F CA -1.177 56.851 58.000 0.047 0.000 0.964 31 F CB 1.121 40.140 39.000 0.031 0.000 1.258 31 F HN 0.157 nan 8.300 nan 0.000 0.484 32 E N 1.884 122.320 120.200 0.393 0.000 2.130 32 E HA 0.375 4.725 4.350 -0.000 0.000 0.284 32 E C -1.310 175.508 176.600 0.364 0.000 1.018 32 E CA -0.784 55.783 56.400 0.279 0.000 0.817 32 E CB 1.728 31.541 29.700 0.187 0.000 1.078 32 E HN 0.546 nan 8.360 nan 0.000 0.396 33 L N 4.856 126.282 121.223 0.338 0.000 2.264 33 L HA 0.366 4.706 4.340 -0.000 0.000 0.289 33 L C -1.309 175.744 176.870 0.304 0.000 1.044 33 L CA -0.384 54.638 54.840 0.303 0.000 0.807 33 L CB 0.637 42.792 42.059 0.161 0.000 1.192 33 L HN 0.390 nan 8.230 nan 0.000 0.425 34 I N 4.676 125.405 120.570 0.266 0.000 2.354 34 I HA 0.410 4.580 4.170 -0.000 0.000 0.286 34 I C 0.388 176.683 176.117 0.296 0.000 1.007 34 I CA -0.121 61.328 61.300 0.249 0.000 1.167 34 I CB 1.525 39.631 38.000 0.177 0.000 1.320 34 I HN 0.721 nan 8.210 nan 0.000 0.458 35 T N 3.517 118.283 114.554 0.354 0.000 2.929 35 T HA 0.883 5.233 4.350 -0.000 0.000 0.284 35 T C -0.461 174.446 174.700 0.346 0.000 1.014 35 T CA -0.673 61.671 62.100 0.406 0.000 1.051 35 T CB 1.669 70.842 68.868 0.508 0.000 1.028 35 T HN 0.202 nan 8.240 nan 0.000 0.485 36 V N 2.366 122.478 119.914 0.329 0.000 2.668 36 V HA 0.561 4.681 4.120 -0.000 0.000 0.304 36 V C -0.438 175.778 176.094 0.204 0.000 1.071 36 V CA -0.951 61.481 62.300 0.220 0.000 0.894 36 V CB 2.026 33.955 31.823 0.176 0.000 1.008 36 V HN 0.932 nan 8.190 nan 0.000 0.425 37 R N 4.525 125.096 120.500 0.119 0.000 2.480 37 R HA 0.745 5.085 4.340 -0.000 0.000 0.306 37 R C -1.227 175.100 176.300 0.046 0.000 0.958 37 R CA -0.529 55.614 56.100 0.072 0.000 0.861 37 R CB 2.280 32.558 30.300 -0.038 0.000 1.171 37 R HN 0.608 nan 8.270 nan 0.000 0.445 38 I N 1.656 122.256 120.570 0.051 0.000 2.433 38 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 38 I C -0.235 175.891 176.117 0.015 0.000 1.001 38 I CA -0.565 60.754 61.300 0.033 0.000 1.119 38 I CB 2.032 40.057 38.000 0.042 0.000 1.289 38 I HN 0.520 nan 8.210 nan 0.000 0.438 39 E N 5.201 125.404 120.200 0.004 0.000 2.176 39 E HA 0.259 4.609 4.350 -0.000 0.000 0.267 39 E C -1.317 175.279 176.600 -0.006 0.000 0.893 39 E CA -0.744 55.653 56.400 -0.004 0.000 0.761 39 E CB 1.661 31.356 29.700 -0.009 0.000 1.133 39 E HN 0.664 nan 8.360 nan 0.000 0.409 40 D N 1.561 121.955 120.400 -0.010 0.000 2.423 40 D HA 0.026 4.666 4.640 -0.000 0.000 0.255 40 D C 0.927 177.220 176.300 -0.012 0.000 1.174 40 D CA -0.351 53.641 54.000 -0.013 0.000 1.008 40 D CB 0.955 41.744 40.800 -0.019 0.000 1.101 40 D HN 0.284 nan 8.370 nan 0.000 0.516 41 S N -1.250 114.443 115.700 -0.012 0.000 2.500 41 S HA -0.143 4.327 4.470 -0.000 0.000 0.239 41 S C 0.441 175.034 174.600 -0.011 0.000 0.989 41 S CA 0.586 58.780 58.200 -0.010 0.000 0.951 41 S CB -0.314 62.880 63.200 -0.010 0.000 0.759 41 S HN 0.513 nan 8.310 nan 0.000 0.523 42 D N 0.592 120.984 120.400 -0.013 0.000 2.501 42 D HA 0.338 4.978 4.640 -0.000 0.000 0.226 42 D C 1.382 177.674 176.300 -0.012 0.000 1.198 42 D CA 0.503 54.495 54.000 -0.013 0.000 0.830 42 D CB 0.408 41.199 40.800 -0.015 0.000 1.014 42 D HN 0.512 nan 8.370 nan 0.000 0.496 43 G N 1.225 110.018 108.800 -0.011 0.000 2.284 43 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.247 43 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.247 43 G C 0.743 175.636 174.900 -0.011 0.000 1.012 43 G CA 0.091 45.185 45.100 -0.010 0.000 0.618 43 G HN 0.613 nan 8.290 nan 0.000 0.521 44 A N 0.477 123.289 122.820 -0.014 0.000 2.511 44 A HA 0.575 4.895 4.320 -0.000 0.000 0.242 44 A C 0.555 178.132 177.584 -0.011 0.000 1.069 44 A CA 1.604 53.632 52.037 -0.015 0.000 0.763 44 A CB 0.234 19.221 19.000 -0.022 0.000 1.001 44 A HN 0.969 nan 8.150 nan 0.000 0.498 45 T N 1.867 116.417 114.554 -0.006 0.000 2.809 45 T HA 0.587 4.937 4.350 -0.000 0.000 0.284 45 T C 0.228 174.937 174.700 0.014 0.000 0.992 45 T CA 0.136 62.237 62.100 0.002 0.000 0.957 45 T CB 1.683 70.549 68.868 -0.003 0.000 0.942 45 T HN 1.013 nan 8.240 nan 0.000 0.439 46 G N 2.269 111.084 108.800 0.026 0.000 2.343 46 G HA2 0.579 4.539 3.960 -0.000 0.000 0.319 46 G HA3 0.579 4.539 3.960 -0.000 0.000 0.319 46 G C -0.787 174.185 174.900 0.120 0.000 1.126 46 G CA -0.520 44.607 45.100 0.045 0.000 0.889 46 G HN 0.636 nan 8.290 nan 0.000 0.457 47 L N 2.656 123.995 121.223 0.193 0.000 2.312 47 L HA 0.865 5.205 4.340 -0.000 0.000 0.281 47 L C 0.363 177.483 176.870 0.416 0.000 1.070 47 L CA -0.158 54.895 54.840 0.354 0.000 0.805 47 L CB 1.485 43.845 42.059 0.501 0.000 1.174 47 L HN 0.641 nan 8.230 nan 0.000 0.434 48 G N 3.546 112.559 108.800 0.356 0.000 2.733 48 G HA2 0.601 4.561 3.960 -0.000 0.000 0.297 48 G HA3 0.601 4.561 3.960 -0.000 0.000 0.297 48 G C -2.019 173.054 174.900 0.288 0.000 1.422 48 G CA -0.182 45.053 45.100 0.224 0.000 0.942 48 G HN 0.853 nan 8.290 nan 0.000 0.510 49 Y N -1.771 118.617 120.300 0.145 0.000 2.853 49 Y HA 0.882 5.432 4.550 0.000 0.000 0.326 49 Y C -0.349 175.593 175.900 0.071 0.000 1.384 49 Y CA -0.847 57.325 58.100 0.121 0.000 1.077 49 Y CB 1.350 39.887 38.460 0.128 0.000 1.395 49 Y HN 0.960 nan 8.280 nan 0.000 0.451 50 T N -0.510 114.266 114.554 0.369 0.000 2.677 50 T HA 0.613 4.963 4.350 -0.000 0.000 0.305 50 T C -2.359 172.451 174.700 0.182 0.000 1.569 50 T CA -0.368 61.815 62.100 0.139 0.000 0.984 50 T CB 1.035 69.892 68.868 -0.019 0.000 1.629 50 T HN 1.349 nan 8.240 nan 0.000 0.494 51 Y N -1.182 119.169 120.300 0.085 0.000 2.705 51 Y HA 0.838 5.388 4.550 0.000 0.000 0.332 51 Y C -0.629 175.308 175.900 0.062 0.000 1.221 51 Y CA -0.590 57.542 58.100 0.053 0.000 1.059 51 Y CB 1.044 39.435 38.460 -0.116 0.000 1.298 51 Y HN 0.849 nan 8.280 nan 0.000 0.459 52 T N -1.311 113.456 114.554 0.354 0.000 2.883 52 T HA 0.688 5.038 4.350 -0.000 0.000 0.301 52 T C -1.647 173.278 174.700 0.375 0.000 1.158 52 T CA -0.914 61.357 62.100 0.286 0.000 1.007 52 T CB 1.333 70.327 68.868 0.209 0.000 1.186 52 T HN 0.814 nan 8.240 nan 0.000 0.499 53 V N 3.116 123.216 119.914 0.310 0.000 2.364 53 V HA 0.400 4.520 4.120 -0.000 0.000 0.272 53 V C 1.120 177.367 176.094 0.256 0.000 1.036 53 V CA -0.145 62.331 62.300 0.295 0.000 0.880 53 V CB -0.487 31.479 31.823 0.238 0.000 0.991 53 V HN 1.163 nan 8.190 nan 0.000 0.460 54 N N 1.705 120.563 118.700 0.265 0.000 1.861 54 N HA -0.239 4.501 4.740 -0.000 0.000 0.216 54 N C 0.066 175.783 175.510 0.344 0.000 0.784 54 N CA 2.224 55.462 53.050 0.315 0.000 4.053 54 N CB -0.628 38.101 38.487 0.404 0.000 0.716 54 N HN 0.827 nan 8.380 nan 0.000 0.274 55 H N -2.234 116.870 119.070 0.057 0.000 2.864 55 H HA 0.553 5.109 4.556 -0.000 0.000 0.354 55 H C 1.199 176.580 175.328 0.089 0.000 1.208 55 H CA 0.311 56.389 56.048 0.050 0.000 1.191 55 H CB 1.240 31.012 29.762 0.016 0.000 1.889 55 H HN 0.372 nan 8.280 nan 0.000 0.574 56 G N -0.673 108.236 108.800 0.181 0.000 2.245 56 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.264 56 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.264 56 G C 1.493 176.454 174.900 0.102 0.000 0.985 56 G CA 1.008 46.176 45.100 0.113 0.000 0.625 56 G HN 1.016 nan 8.290 nan 0.000 0.536 57 G N 0.677 109.543 108.800 0.109 0.000 2.442 57 G HA2 0.168 4.128 3.960 -0.000 0.000 0.219 57 G HA3 0.168 4.128 3.960 -0.000 0.000 0.219 57 G C 1.979 176.910 174.900 0.051 0.000 1.141 57 G CA 2.710 47.870 45.100 0.099 0.000 0.763 57 G HN 1.614 nan 8.290 nan 0.000 0.554 58 A N 1.340 124.168 122.820 0.013 0.000 1.855 58 A HA 0.285 4.605 4.320 -0.000 0.000 0.215 58 A C 2.883 180.460 177.584 -0.013 0.000 1.191 58 A CA 2.346 54.378 52.037 -0.009 0.000 0.613 58 A CB -1.065 17.917 19.000 -0.029 0.000 0.829 58 A HN 0.891 nan 8.150 nan 0.000 0.442 59 A N -0.534 122.265 122.820 -0.035 0.000 1.927 59 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 59 A C 2.236 179.808 177.584 -0.020 0.000 1.185 59 A CA 2.179 54.182 52.037 -0.057 0.000 0.639 59 A CB -1.127 17.786 19.000 -0.145 0.000 0.820 59 A HN 0.486 nan 8.150 nan 0.000 0.451 60 V N -0.546 119.379 119.914 0.018 0.000 2.407 60 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 60 V C 2.972 179.091 176.094 0.042 0.000 1.055 60 V CA 1.904 64.234 62.300 0.050 0.000 1.049 60 V CB -1.064 30.811 31.823 0.087 0.000 0.662 60 V HN 0.646 nan 8.190 nan 0.000 0.455 61 A N -0.893 121.950 122.820 0.038 0.000 1.968 61 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 61 A C 1.646 179.241 177.584 0.019 0.000 1.169 61 A CA 1.327 53.386 52.037 0.037 0.000 0.638 61 A CB -0.516 18.500 19.000 0.026 0.000 0.812 61 A HN 0.505 nan 8.150 nan 0.000 0.446 65 D N 0.604 121.015 120.400 0.019 0.000 2.097 65 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 65 D C 2.011 178.315 176.300 0.007 0.000 0.989 65 D CA 1.633 55.642 54.000 0.014 0.000 0.827 65 D CB 0.242 41.049 40.800 0.011 0.000 0.966 65 D HN 0.283 nan 8.370 nan 0.000 0.456 66 K N 0.061 120.462 120.400 0.003 0.000 2.099 66 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 66 K C 1.551 178.151 176.600 -0.000 0.000 1.047 66 K CA 0.802 57.088 56.287 -0.001 0.000 0.963 66 K CB -0.054 32.442 32.500 -0.006 0.000 0.759 66 K HN 0.255 nan 8.250 nan 0.000 0.451 67 D N 0.889 121.289 120.400 -0.000 0.000 2.201 67 D HA 0.014 4.654 4.640 -0.000 0.000 0.209 67 D C 2.043 178.347 176.300 0.005 0.000 0.961 67 D CA 0.637 54.637 54.000 0.001 0.000 0.861 67 D CB 0.194 40.992 40.800 -0.003 0.000 0.997 67 D HN 0.052 nan 8.370 nan 0.000 0.486 68 L N 0.702 121.928 121.223 0.005 0.000 2.341 68 L HA 0.090 4.430 4.340 -0.000 0.000 0.214 68 L C 2.525 179.404 176.870 0.014 0.000 1.115 68 L CA 0.145 54.989 54.840 0.007 0.000 0.820 68 L CB -0.170 41.890 42.059 0.002 0.000 0.944 68 L HN -0.076 nan 8.230 nan 0.000 0.452 69 R N 1.088 121.596 120.500 0.013 0.000 2.103 69 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 69 R C 2.207 178.516 176.300 0.014 0.000 1.142 69 R CA 1.734 57.843 56.100 0.014 0.000 0.960 69 R CB -0.486 29.820 30.300 0.011 0.000 0.858 69 R HN 0.331 nan 8.270 nan 0.000 0.439 70 G N -0.327 108.482 108.800 0.014 0.000 2.448 70 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 70 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 70 G C 1.333 176.246 174.900 0.022 0.000 1.127 70 G CA 0.928 46.037 45.100 0.016 0.000 0.766 70 G HN 0.455 nan 8.290 nan 0.000 0.552 71 C N -0.203 119.113 119.300 0.027 0.000 2.563 71 C HA 0.378 4.838 4.460 -0.000 0.000 0.268 71 C C 2.597 177.606 174.990 0.032 0.000 1.365 71 C CA 0.004 59.043 59.018 0.035 0.000 1.754 71 C CB -0.749 27.016 27.740 0.042 0.000 1.932 71 C HN 0.407 nan 8.230 nan 0.000 0.536 72 L N -0.550 120.688 121.223 0.025 0.000 2.265 72 L HA 0.199 4.539 4.340 -0.000 0.000 0.195 72 L C 0.753 177.633 176.870 0.017 0.000 1.083 72 L CA 0.291 55.145 54.840 0.022 0.000 0.798 72 L CB -0.656 41.416 42.059 0.023 0.000 0.989 72 L HN 0.082 nan 8.230 nan 0.000 0.472 73 L N 1.946 123.178 121.223 0.014 0.000 2.667 73 L HA -0.026 4.314 4.340 -0.000 0.000 0.278 73 L C 1.093 177.968 176.870 0.009 0.000 1.217 73 L CA 0.881 55.727 54.840 0.010 0.000 0.935 73 L CB -0.276 41.788 42.059 0.009 0.000 1.193 73 L HN 0.571 nan 8.230 nan 0.000 0.493 74 G N 2.621 111.425 108.800 0.006 0.000 2.160 74 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.244 74 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.244 74 G C 0.075 174.979 174.900 0.007 0.000 1.022 74 G CA 0.016 45.119 45.100 0.005 0.000 0.741 74 G HN 1.006 nan 8.290 nan 0.000 0.508 75 A N -0.459 122.366 122.820 0.007 0.000 2.355 75 A HA 0.664 4.984 4.320 -0.000 0.000 0.324 75 A C -0.094 177.490 177.584 0.001 0.000 1.117 75 A CA -0.098 51.944 52.037 0.009 0.000 0.785 75 A CB 1.172 20.182 19.000 0.017 0.000 1.254 75 A HN 0.365 nan 8.150 nan 0.000 0.453 76 D N 2.286 122.685 120.400 -0.002 0.000 2.389 76 D HA 0.276 4.916 4.640 -0.000 0.000 0.263 76 D C 1.211 177.498 176.300 -0.022 0.000 1.255 76 D CA 0.777 54.770 54.000 -0.012 0.000 0.914 76 D CB 1.021 41.813 40.800 -0.013 0.000 1.116 76 D HN 0.537 nan 8.370 nan 0.000 0.502 77 A N 4.702 127.504 122.820 -0.030 0.000 2.248 77 A HA -0.099 4.221 4.320 -0.000 0.000 0.210 77 A C 1.654 179.189 177.584 -0.082 0.000 1.174 77 A CA 0.625 52.635 52.037 -0.046 0.000 0.750 77 A CB -0.107 18.869 19.000 -0.040 0.000 0.780 77 A HN 0.544 nan 8.150 nan 0.000 0.478 78 E N 0.171 120.326 120.200 -0.075 0.000 2.299 78 E HA -0.056 4.294 4.350 -0.000 0.000 0.193 78 E C 0.374 176.906 176.600 -0.114 0.000 0.998 78 E CA 0.463 56.802 56.400 -0.101 0.000 0.851 78 E CB -0.080 29.579 29.700 -0.070 0.000 0.795 78 E HN 0.777 nan 8.360 nan 0.000 0.492 79 Q N 0.964 120.718 119.800 -0.076 0.000 3.091 79 Q HA 0.273 4.613 4.340 -0.000 0.000 0.301 79 Q C 1.183 177.155 176.000 -0.047 0.000 1.337 79 Q CA -0.225 55.548 55.803 -0.051 0.000 1.083 79 Q CB 0.234 28.967 28.738 -0.008 0.000 1.477 79 Q HN 0.198 nan 8.270 nan 0.000 0.537 80 I N 0.061 120.550 120.570 -0.134 0.000 2.248 80 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 80 I C 2.224 178.387 176.117 0.075 0.000 1.107 80 I CA 1.239 62.469 61.300 -0.116 0.000 1.373 80 I CB 0.025 37.759 38.000 -0.444 0.000 1.055 80 I HN 0.445 nan 8.210 nan 0.000 0.418 81 E N 1.461 121.705 120.200 0.074 0.000 2.107 81 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 81 E C 2.083 178.801 176.600 0.197 0.000 0.982 81 E CA 1.333 57.823 56.400 0.149 0.000 0.809 81 E CB -0.066 29.683 29.700 0.083 0.000 0.756 81 E HN 0.277 nan 8.360 nan 0.000 0.459 82 K N 0.081 120.561 120.400 0.133 0.000 2.057 82 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 82 K C 1.904 178.609 176.600 0.175 0.000 1.049 82 K CA 1.481 57.853 56.287 0.141 0.000 0.931 82 K CB -0.125 32.427 32.500 0.086 0.000 0.714 82 K HN 0.145 nan 8.250 nan 0.000 0.440 83 I N -0.175 120.487 120.570 0.153 0.000 2.252 83 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 83 I C 2.139 178.378 176.117 0.204 0.000 1.102 83 I CA 1.183 62.569 61.300 0.143 0.000 1.385 83 I CB -1.016 37.041 38.000 0.095 0.000 1.064 83 I HN 0.425 nan 8.210 nan 0.000 0.414 84 W N 2.262 123.624 121.300 0.104 0.000 2.333 84 W HA -0.247 4.413 4.660 0.000 0.000 0.316 84 W C 2.837 179.467 176.519 0.185 0.000 1.215 84 W CA 1.454 58.879 57.345 0.133 0.000 1.278 84 W CB -0.079 29.446 29.460 0.108 0.000 1.154 84 W HN 0.100 nan 8.180 nan 0.000 0.486 85 Q N 0.440 120.605 119.800 0.608 0.000 2.061 85 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 85 Q C 1.705 178.009 176.000 0.506 0.000 0.984 85 Q CA 1.597 57.748 55.803 0.581 0.000 0.846 85 Q CB -1.737 27.299 28.738 0.498 0.000 0.902 85 Q HN 0.377 nan 8.270 nan 0.000 0.421 89 W N 2.296 123.666 121.300 0.116 0.000 2.658 89 W HA 0.160 4.820 4.660 0.000 0.000 0.263 89 W C 2.448 178.974 176.519 0.012 0.000 1.274 89 W CA 1.161 58.524 57.345 0.030 0.000 1.343 89 W CB -0.378 29.141 29.460 0.098 0.000 1.106 89 W HN -0.213 nan 8.180 nan 0.000 0.615 90 R N 0.636 121.255 120.500 0.198 0.000 2.115 90 R HA -0.075 4.265 4.340 -0.000 0.000 0.230 90 R C 1.413 177.751 176.300 0.063 0.000 1.111 90 R CA 1.195 57.367 56.100 0.120 0.000 0.976 90 R CB -0.334 30.011 30.300 0.074 0.000 0.870 90 R HN 0.240 nan 8.270 nan 0.000 0.445 91 L N -0.377 120.834 121.223 -0.020 0.000 2.693 91 L HA 0.080 4.420 4.340 -0.000 0.000 0.235 91 L C 1.865 178.646 176.870 -0.148 0.000 1.127 91 L CA -0.228 54.566 54.840 -0.076 0.000 0.914 91 L CB -0.135 41.845 42.059 -0.131 0.000 1.193 91 L HN 0.321 nan 8.230 nan 0.000 0.502 92 H N 0.553 119.471 119.070 -0.253 0.000 2.319 92 H HA -0.234 4.322 4.556 0.000 0.000 0.297 92 H C 0.216 175.451 175.328 -0.156 0.000 1.097 92 H CA 1.275 57.105 56.048 -0.363 0.000 1.285 92 H CB 0.043 29.669 29.762 -0.226 0.000 1.368 92 H HN 0.207 nan 8.280 nan 0.000 0.495 93 Y N 0.552 120.872 120.300 0.033 0.000 2.729 93 Y HA 0.120 4.670 4.550 -0.000 0.000 0.331 93 Y C 1.141 176.997 175.900 -0.073 0.000 1.208 93 Y CA 0.991 59.100 58.100 0.015 0.000 1.521 93 Y CB 0.022 38.508 38.460 0.045 0.000 1.233 93 Y HN 0.429 nan 8.280 nan 0.000 0.539 94 A N 3.070 125.700 122.820 -0.316 0.000 3.420 94 A HA -0.302 4.018 4.320 -0.000 0.000 0.269 94 A C 1.310 178.810 177.584 -0.139 0.000 1.122 94 A CA 1.726 53.677 52.037 -0.142 0.000 1.023 94 A CB -2.174 16.881 19.000 0.092 0.000 1.099 94 A HN 1.167 nan 8.150 nan 0.000 0.860 95 G N -2.164 106.493 108.800 -0.237 0.000 2.754 95 G HA2 0.429 4.389 3.960 -0.000 0.000 0.210 95 G HA3 0.429 4.389 3.960 -0.000 0.000 0.210 95 G C 0.535 175.211 174.900 -0.373 0.000 2.092 95 G CA 0.492 45.435 45.100 -0.261 0.000 0.766 95 G HN 1.364 nan 8.290 nan 0.000 0.745 96 R N 0.411 120.520 120.500 -0.650 0.000 3.251 96 R HA -0.072 4.268 4.340 -0.000 0.000 0.249 96 R C 0.335 176.537 176.300 -0.164 0.000 0.949 96 R CA 0.770 56.472 56.100 -0.663 0.000 0.645 96 R CB -1.602 28.282 30.300 -0.695 0.000 1.065 96 R HN 1.935 nan 8.270 nan 0.000 0.452 97 G N -1.947 106.812 108.800 -0.068 0.000 2.325 97 G HA2 0.409 4.369 3.960 -0.000 0.000 0.285 97 G HA3 0.409 4.369 3.960 -0.000 0.000 0.285 97 G C 0.300 175.219 174.900 0.033 0.000 1.303 97 G CA -0.037 45.126 45.100 0.104 0.000 0.970 97 G HN 1.233 nan 8.290 nan 0.000 0.490 98 G N -1.185 107.645 108.800 0.050 0.000 2.641 98 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.254 98 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.254 98 G C 0.719 175.477 174.900 -0.237 0.000 1.315 98 G CA 1.263 46.304 45.100 -0.098 0.000 0.907 98 G HN 2.055 nan 8.290 nan 0.000 0.572 99 H N -0.099 118.881 119.070 -0.151 0.000 2.394 99 H HA 0.026 4.582 4.556 -0.000 0.000 0.297 99 H C 3.016 178.282 175.328 -0.104 0.000 1.113 99 H CA 3.284 59.253 56.048 -0.133 0.000 1.277 99 H CB -0.571 29.146 29.762 -0.075 0.000 1.370 99 H HN 0.936 nan 8.280 nan 0.000 0.506 100 A N 0.399 123.236 122.820 0.028 0.000 1.986 100 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 100 A C 2.533 180.095 177.584 -0.036 0.000 1.171 100 A CA 2.289 54.311 52.037 -0.025 0.000 0.640 100 A CB -1.169 17.783 19.000 -0.079 0.000 0.811 100 A HN 0.671 nan 8.150 nan 0.000 0.451 101 T N -3.270 111.270 114.554 -0.023 0.000 2.821 101 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 101 T C 2.007 176.711 174.700 0.006 0.000 1.046 101 T CA 1.746 63.870 62.100 0.040 0.000 1.139 101 T CB -0.566 68.383 68.868 0.135 0.000 0.871 101 T HN 0.300 nan 8.240 nan 0.000 0.454 102 S N 2.125 117.789 115.700 -0.060 0.000 2.351 102 S HA 0.043 4.513 4.470 -0.000 0.000 0.220 102 S C 2.692 177.287 174.600 -0.008 0.000 1.035 102 S CA 1.188 59.354 58.200 -0.056 0.000 1.031 102 S CB -1.117 62.025 63.200 -0.098 0.000 0.928 102 S HN 0.793 nan 8.310 nan 0.000 0.433 103 A N 1.575 124.396 122.820 0.001 0.000 1.903 103 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 103 A C 2.108 179.694 177.584 0.004 0.000 1.191 103 A CA 1.757 53.802 52.037 0.015 0.000 0.638 103 A CB -0.972 18.032 19.000 0.007 0.000 0.823 103 A HN 0.502 nan 8.150 nan 0.000 0.451 104 I N -0.213 120.338 120.570 -0.032 0.000 2.208 104 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 104 I C 2.725 178.848 176.117 0.010 0.000 1.097 104 I CA 1.507 62.756 61.300 -0.085 0.000 1.363 104 I CB -0.361 37.503 38.000 -0.227 0.000 1.051 104 I HN 0.274 nan 8.210 nan 0.000 0.413 105 S N 0.914 116.651 115.700 0.061 0.000 2.353 105 S HA -0.223 4.247 4.470 -0.000 0.000 0.222 105 S C 2.326 176.975 174.600 0.081 0.000 1.035 105 S CA 1.390 59.652 58.200 0.104 0.000 1.025 105 S CB -0.560 62.677 63.200 0.061 0.000 0.902 105 S HN 0.555 nan 8.310 nan 0.000 0.440 106 A N 1.409 124.264 122.820 0.058 0.000 1.884 106 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 106 A C 2.399 180.052 177.584 0.114 0.000 1.197 106 A CA 2.104 54.190 52.037 0.082 0.000 0.637 106 A CB -1.226 17.838 19.000 0.107 0.000 0.827 106 A HN 0.344 nan 8.150 nan 0.000 0.450 107 V N 0.191 120.167 119.914 0.103 0.000 2.261 107 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 107 V C 2.322 178.512 176.094 0.160 0.000 1.047 107 V CA 2.589 64.954 62.300 0.110 0.000 1.015 107 V CB -0.995 30.868 31.823 0.067 0.000 0.642 107 V HN 0.753 nan 8.190 nan 0.000 0.446 108 D N -0.191 120.330 120.400 0.201 0.000 2.133 108 D HA -0.219 4.421 4.640 -0.000 0.000 0.192 108 D C 1.966 178.540 176.300 0.456 0.000 1.001 108 D CA 1.672 55.882 54.000 0.351 0.000 0.844 108 D CB -0.100 40.987 40.800 0.477 0.000 0.944 108 D HN 0.275 nan 8.370 nan 0.000 0.447 109 I N 0.765 121.545 120.570 0.349 0.000 2.208 109 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 109 I C 2.508 178.874 176.117 0.415 0.000 1.097 109 I CA 1.232 62.776 61.300 0.405 0.000 1.363 109 I CB -1.633 36.435 38.000 0.113 0.000 1.051 109 I HN 0.092 nan 8.210 nan 0.000 0.413 110 A N 1.229 124.212 122.820 0.272 0.000 1.858 110 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 110 A C 2.424 180.103 177.584 0.159 0.000 1.190 110 A CA 1.349 53.513 52.037 0.211 0.000 0.617 110 A CB -0.937 18.160 19.000 0.162 0.000 0.827 110 A HN 0.380 nan 8.150 nan 0.000 0.443 111 L N -2.547 118.752 121.223 0.128 0.000 2.013 111 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 111 L C 2.684 179.531 176.870 -0.037 0.000 1.073 111 L CA 1.871 56.713 54.840 0.003 0.000 0.753 111 L CB -0.645 41.375 42.059 -0.064 0.000 0.890 111 L HN 0.628 nan 8.230 nan 0.000 0.432 112 W N 0.516 121.896 121.300 0.134 0.000 2.358 112 W HA -0.241 4.419 4.660 -0.000 0.000 0.303 112 W C 2.445 178.921 176.519 -0.072 0.000 1.208 112 W CA 1.403 58.789 57.345 0.068 0.000 1.274 112 W CB -0.315 29.265 29.460 0.200 0.000 1.138 112 W HN 0.254 nan 8.180 nan 0.000 0.515 113 D N 0.056 120.562 120.400 0.178 0.000 2.123 113 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 113 D C 2.081 178.327 176.300 -0.090 0.000 0.992 113 D CA 1.429 55.383 54.000 -0.077 0.000 0.833 113 D CB -0.379 40.316 40.800 -0.176 0.000 0.954 113 D HN 0.076 nan 8.370 nan 0.000 0.455 114 L N 0.003 121.205 121.223 -0.036 0.000 2.017 114 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 114 L C 2.517 179.343 176.870 -0.073 0.000 1.073 114 L CA 1.307 56.116 54.840 -0.052 0.000 0.745 114 L CB -0.342 41.695 42.059 -0.037 0.000 0.894 114 L HN 0.073 nan 8.230 nan 0.000 0.432 115 K N -0.300 120.049 120.400 -0.086 0.000 2.147 115 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 115 K C 1.852 178.401 176.600 -0.084 0.000 1.049 115 K CA 1.419 57.644 56.287 -0.104 0.000 0.936 115 K CB -0.213 32.180 32.500 -0.178 0.000 0.722 115 K HN 0.368 nan 8.250 nan 0.000 0.446 116 G N 0.880 109.625 108.800 -0.092 0.000 2.430 116 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.216 116 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.216 116 G C 1.449 176.271 174.900 -0.130 0.000 1.146 116 G CA 0.417 45.429 45.100 -0.148 0.000 0.793 116 G HN 0.220 nan 8.290 nan 0.000 0.537 117 I N 0.222 120.726 120.570 -0.110 0.000 2.202 117 I HA -0.114 4.056 4.170 -0.000 0.000 0.242 117 I C 2.963 179.038 176.117 -0.069 0.000 1.091 117 I CA 0.859 62.107 61.300 -0.086 0.000 1.368 117 I CB -0.227 37.730 38.000 -0.073 0.000 1.058 117 I HN 0.110 nan 8.210 nan 0.000 0.410 118 R N 0.924 121.384 120.500 -0.066 0.000 2.115 118 R HA -0.025 4.315 4.340 -0.000 0.000 0.230 118 R C 2.108 178.373 176.300 -0.059 0.000 1.111 118 R CA 1.280 57.346 56.100 -0.056 0.000 0.976 118 R CB -0.287 29.980 30.300 -0.055 0.000 0.870 118 R HN 0.304 nan 8.270 nan 0.000 0.445 119 A N 1.138 123.915 122.820 -0.072 0.000 2.251 119 A HA 0.019 4.339 4.320 -0.000 0.000 0.209 119 A C 0.169 177.704 177.584 -0.082 0.000 1.187 119 A CA -0.179 51.813 52.037 -0.075 0.000 0.823 119 A CB -0.089 18.861 19.000 -0.084 0.000 0.846 119 A HN 0.252 nan 8.150 nan 0.000 0.486 120 R N -0.607 119.845 120.500 -0.080 0.000 3.188 120 R HA -0.130 4.210 4.340 -0.000 0.000 0.247 120 R C -0.149 176.093 176.300 -0.096 0.000 0.918 120 R CA 1.058 57.113 56.100 -0.075 0.000 0.629 120 R CB -2.787 27.479 30.300 -0.056 0.000 1.087 120 R HN 0.386 nan 8.270 nan 0.000 0.462 121 T N -0.547 113.928 114.554 -0.131 0.000 2.942 121 T HA 0.471 4.821 4.350 -0.000 0.000 0.327 121 T C -2.872 171.689 174.700 -0.232 0.000 1.360 121 T CA -1.779 60.215 62.100 -0.176 0.000 1.055 121 T CB 1.777 70.522 68.868 -0.206 0.000 1.261 121 T HN 0.011 nan 8.240 nan 0.000 0.485 122 P HA 0.269 nan 4.420 nan 0.000 0.280 122 P C 1.312 178.309 177.300 -0.505 0.000 1.244 122 P CA -0.379 62.555 63.100 -0.277 0.000 0.784 122 P CB 0.753 32.435 31.700 -0.031 0.000 0.913 123 L N 2.679 123.471 121.223 -0.718 0.000 2.089 123 L HA -0.176 4.164 4.340 -0.000 0.000 0.213 123 L C 2.477 178.844 176.870 -0.839 0.000 1.079 123 L CA 1.757 55.966 54.840 -1.051 0.000 0.758 123 L CB -1.031 40.241 42.059 -1.311 0.000 0.891 123 L HN 0.596 nan 8.230 nan 0.000 0.433 124 W N 0.911 122.091 121.300 -0.201 0.000 2.538 124 W HA -0.115 4.545 4.660 -0.000 0.000 0.254 124 W C 1.547 178.085 176.519 0.031 0.000 1.249 124 W CA 0.559 57.974 57.345 0.116 0.000 1.253 124 W CB -0.489 29.138 29.460 0.278 0.000 1.130 124 W HN 0.180 nan 8.180 nan 0.000 0.618 125 K N 0.145 120.036 120.400 -0.849 0.000 2.287 125 K HA -0.029 4.291 4.320 -0.000 0.000 0.199 125 K C 2.078 178.420 176.600 -0.429 0.000 1.061 125 K CA 0.431 56.215 56.287 -0.837 0.000 0.976 125 K CB -0.409 31.509 32.500 -0.970 0.000 0.898 125 K HN -0.022 nan 8.250 nan 0.000 0.492 126 L N 0.844 121.786 121.223 -0.468 0.000 2.131 126 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 126 L C 1.631 178.391 176.870 -0.183 0.000 1.092 126 L CA 1.774 56.411 54.840 -0.339 0.000 0.759 126 L CB -0.363 41.431 42.059 -0.441 0.000 0.903 126 L HN -0.009 nan 8.230 nan 0.000 0.435 127 F N -0.278 119.572 119.950 -0.167 0.000 2.259 127 F HA 0.245 4.772 4.527 -0.000 0.000 0.298 127 F C 2.187 177.950 175.800 -0.061 0.000 1.088 127 F CA 0.729 58.639 58.000 -0.149 0.000 1.358 127 F CB -0.679 38.217 39.000 -0.173 0.000 1.040 127 F HN 0.270 nan 8.300 nan 0.000 0.505 128 G N -2.093 106.785 108.800 0.130 0.000 4.003 128 G HA2 0.301 4.261 3.960 -0.000 0.000 0.204 128 G HA3 0.301 4.261 3.960 -0.000 0.000 0.204 128 G C 0.523 175.476 174.900 0.089 0.000 1.077 128 G CA 0.174 45.333 45.100 0.097 0.000 0.872 128 G HN 0.785 nan 8.290 nan 0.000 0.350 129 G N -0.593 108.329 108.800 0.204 0.000 3.436 129 G HA2 0.170 4.130 3.960 -0.000 0.000 0.685 129 G HA3 0.170 4.130 3.960 -0.000 0.000 0.685 129 G C -0.274 174.882 174.900 0.427 0.000 1.039 129 G CA 0.403 45.703 45.100 0.333 0.000 0.879 129 G HN 1.558 nan 8.290 nan 0.000 0.478 130 Y N 1.959 122.496 120.300 0.396 0.000 2.740 130 Y HA 0.541 5.091 4.550 -0.000 0.000 0.257 130 Y C 0.533 176.534 175.900 0.169 0.000 1.064 130 Y CA 1.080 59.312 58.100 0.221 0.000 1.351 130 Y CB 1.123 39.673 38.460 0.150 0.000 1.439 130 Y HN 0.666 nan 8.280 nan 0.000 0.488 131 D N -0.390 119.989 120.400 -0.036 0.000 2.795 131 D HA 0.183 4.823 4.640 -0.000 0.000 0.206 131 D C -2.608 173.432 176.300 -0.433 0.000 1.278 131 D CA -1.374 52.450 54.000 -0.292 0.000 0.839 131 D CB 2.225 42.818 40.800 -0.344 0.000 1.700 131 D HN 0.077 nan 8.370 nan 0.000 0.549 132 P HA 0.039 nan 4.420 nan 0.000 0.236 132 P C 0.423 177.445 177.300 -0.464 0.000 1.177 132 P CA 0.087 62.608 63.100 -0.964 0.000 0.773 132 P CB 0.628 31.577 31.700 -1.251 0.000 0.878 133 V N 2.138 121.875 119.914 -0.295 0.000 2.353 133 V HA 0.115 4.235 4.120 -0.000 0.000 0.264 133 V C 0.305 176.331 176.094 -0.114 0.000 1.049 133 V CA -0.296 61.901 62.300 -0.172 0.000 0.896 133 V CB 1.347 33.094 31.823 -0.126 0.000 1.025 133 V HN -0.187 nan 8.190 nan 0.000 0.475 134 V N 8.517 128.375 119.914 -0.094 0.000 2.417 134 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 134 V C -2.020 174.070 176.094 -0.006 0.000 1.024 134 V CA -1.989 60.285 62.300 -0.042 0.000 0.861 134 V CB 1.920 33.720 31.823 -0.039 0.000 0.985 134 V HN 0.677 nan 8.190 nan 0.000 0.436 135 P HA 0.239 nan 4.420 nan 0.000 0.271 135 P C -0.613 176.794 177.300 0.179 0.000 1.216 135 P CA 0.253 63.390 63.100 0.061 0.000 0.776 135 P CB 1.633 33.282 31.700 -0.084 0.000 0.881 136 V N 1.380 121.447 119.914 0.255 0.000 3.141 136 V HA 0.837 4.957 4.120 -0.000 0.000 0.312 136 V C -1.269 175.050 176.094 0.374 0.000 1.157 136 V CA -1.098 61.362 62.300 0.267 0.000 1.041 136 V CB 1.918 33.827 31.823 0.144 0.000 1.071 136 V HN 0.668 nan 8.190 nan 0.000 0.441 137 Y N -0.014 120.379 120.300 0.157 0.000 2.588 137 Y HA 0.943 5.492 4.550 -0.000 0.000 0.343 137 Y C -0.400 175.245 175.900 -0.426 0.000 1.065 137 Y CA -1.070 56.972 58.100 -0.097 0.000 1.038 137 Y CB 1.403 39.691 38.460 -0.287 0.000 1.297 137 Y HN 1.111 nan 8.280 nan 0.000 0.467 138 A N 1.574 123.974 122.820 -0.700 0.000 2.260 138 A HA 0.637 4.957 4.320 -0.000 0.000 0.312 138 A C 0.231 177.412 177.584 -0.672 0.000 1.321 138 A CA -0.173 51.032 52.037 -1.386 0.000 0.928 138 A CB -0.597 16.935 19.000 -2.446 0.000 1.158 138 A HN 1.346 nan 8.150 nan 0.000 0.542 139 G N 2.339 110.803 108.800 -0.559 0.000 2.475 139 G HA2 0.494 4.454 3.960 -0.000 0.000 0.322 139 G HA3 0.494 4.454 3.960 -0.000 0.000 0.322 139 G C 0.340 175.137 174.900 -0.172 0.000 1.044 139 G CA 0.229 45.192 45.100 -0.228 0.000 1.047 139 G HN 1.018 nan 8.290 nan 0.000 0.436 140 G N 0.902 109.702 108.800 0.000 0.000 2.448 140 G HA2 0.497 4.457 3.960 -0.000 0.000 0.285 140 G HA3 0.497 4.457 3.960 -0.000 0.000 0.285 140 G C -0.108 174.857 174.900 0.109 0.000 1.176 140 G CA -0.704 44.489 45.100 0.154 0.000 0.852 140 G HN 0.609 nan 8.290 nan 0.000 0.530 141 I N 1.654 122.299 120.570 0.124 0.000 2.620 141 I HA 0.198 4.368 4.170 -0.000 0.000 0.280 141 I C -0.799 175.364 176.117 0.076 0.000 1.143 141 I CA -0.477 60.885 61.300 0.102 0.000 1.163 141 I CB 0.990 39.067 38.000 0.129 0.000 1.461 141 I HN 0.539 nan 8.210 nan 0.000 0.530 142 D N 3.240 123.674 120.400 0.057 0.000 2.908 142 D HA 0.063 4.703 4.640 -0.000 0.000 0.361 142 D C 1.018 177.329 176.300 0.018 0.000 1.416 142 D CA -0.483 53.536 54.000 0.032 0.000 0.796 142 D CB 0.616 41.430 40.800 0.024 0.000 1.185 142 D HN 0.152 nan 8.370 nan 0.000 0.451 143 L N 0.970 122.205 121.223 0.019 0.000 1.989 143 L HA -0.056 4.284 4.340 -0.000 0.000 0.211 143 L C 1.627 178.501 176.870 0.007 0.000 1.071 143 L CA 2.065 56.910 54.840 0.009 0.000 0.749 143 L CB -0.485 41.577 42.059 0.004 0.000 0.890 143 L HN 0.133 nan 8.230 nan 0.000 0.431 144 E N -0.715 119.490 120.200 0.009 0.000 2.478 144 E HA -0.072 4.278 4.350 -0.000 0.000 0.198 144 E C 0.212 176.810 176.600 -0.003 0.000 1.046 144 E CA -0.347 56.056 56.400 0.005 0.000 0.870 144 E CB -0.058 29.647 29.700 0.009 0.000 0.818 144 E HN 0.167 nan 8.360 nan 0.000 0.527 145 L N 2.091 123.310 121.223 -0.007 0.000 2.455 145 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 145 L C -2.213 174.640 176.870 -0.029 0.000 1.174 145 L CA -1.762 53.066 54.840 -0.020 0.000 0.869 145 L CB 0.277 42.321 42.059 -0.026 0.000 1.130 145 L HN -0.195 nan 8.230 nan 0.000 0.474 146 P HA 0.023 nan 4.420 nan 0.000 0.269 146 P C 0.911 178.177 177.300 -0.056 0.000 1.209 146 P CA -0.355 62.722 63.100 -0.039 0.000 0.776 146 P CB 0.586 32.263 31.700 -0.039 0.000 0.876 147 V N 2.559 122.439 119.914 -0.057 0.000 2.252 147 V HA -0.348 3.772 4.120 -0.000 0.000 0.249 147 V C 2.365 178.395 176.094 -0.107 0.000 1.056 147 V CA 2.690 64.943 62.300 -0.078 0.000 1.022 147 V CB -1.969 29.811 31.823 -0.071 0.000 0.641 147 V HN 0.692 nan 8.190 nan 0.000 0.445 148 A N -0.095 122.666 122.820 -0.098 0.000 1.927 148 A HA -0.331 3.989 4.320 -0.000 0.000 0.220 148 A C 2.058 179.565 177.584 -0.129 0.000 1.185 148 A CA 2.360 54.328 52.037 -0.115 0.000 0.639 148 A CB -0.770 18.180 19.000 -0.084 0.000 0.820 148 A HN 0.630 nan 8.150 nan 0.000 0.451 149 D N -0.848 119.490 120.400 -0.104 0.000 2.178 149 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 149 D C 1.816 178.036 176.300 -0.134 0.000 0.974 149 D CA 1.079 55.015 54.000 -0.107 0.000 0.841 149 D CB -0.126 40.626 40.800 -0.080 0.000 0.953 149 D HN 0.348 nan 8.370 nan 0.000 0.478 150 L N 1.737 122.884 121.223 -0.127 0.000 2.027 150 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 150 L C 2.106 178.868 176.870 -0.181 0.000 1.074 150 L CA 1.722 56.484 54.840 -0.130 0.000 0.745 150 L CB -0.329 41.671 42.059 -0.098 0.000 0.898 150 L HN -0.177 nan 8.230 nan 0.000 0.433 151 K N -1.356 118.898 120.400 -0.243 0.000 2.063 151 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 151 K C 1.892 178.312 176.600 -0.301 0.000 1.048 151 K CA 1.863 57.903 56.287 -0.412 0.000 0.928 151 K CB -0.547 31.574 32.500 -0.632 0.000 0.713 151 K HN 0.387 nan 8.250 nan 0.000 0.442 152 T N 1.569 115.986 114.554 -0.229 0.000 2.544 152 T HA -0.277 4.073 4.350 -0.000 0.000 0.264 152 T C 1.876 176.456 174.700 -0.200 0.000 1.096 152 T CA 1.634 63.632 62.100 -0.170 0.000 1.181 152 T CB -0.360 68.421 68.868 -0.144 0.000 0.864 152 T HN 0.342 nan 8.240 nan 0.000 0.415 153 Q N 0.489 120.129 119.800 -0.266 0.000 2.248 153 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 153 Q C 2.371 177.982 176.000 -0.649 0.000 0.984 153 Q CA 1.507 57.028 55.803 -0.471 0.000 0.875 153 Q CB -0.268 28.188 28.738 -0.469 0.000 0.910 153 Q HN 0.581 nan 8.270 nan 0.000 0.433 154 A N 1.185 123.821 122.820 -0.307 0.000 1.855 154 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 154 A C 1.670 179.248 177.584 -0.009 0.000 1.191 154 A CA 1.554 53.544 52.037 -0.078 0.000 0.613 154 A CB -0.586 18.429 19.000 0.024 0.000 0.829 154 A HN 0.437 nan 8.150 nan 0.000 0.442 155 D N -0.177 120.218 120.400 -0.008 0.000 2.149 155 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 155 D C 2.090 178.405 176.300 0.025 0.000 1.001 155 D CA 1.427 55.446 54.000 0.031 0.000 0.849 155 D CB -0.421 40.397 40.800 0.030 0.000 0.939 155 D HN 0.434 nan 8.370 nan 0.000 0.449 156 R N -0.232 120.231 120.500 -0.061 0.000 2.094 156 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 156 R C 2.477 178.879 176.300 0.170 0.000 1.137 156 R CA 1.036 57.123 56.100 -0.022 0.000 0.943 156 R CB -0.514 29.687 30.300 -0.166 0.000 0.850 156 R HN 0.184 nan 8.270 nan 0.000 0.433 157 F N 1.223 121.229 119.950 0.095 0.000 2.120 157 F HA -0.207 4.321 4.527 0.000 0.000 0.300 157 F C 2.347 178.314 175.800 0.279 0.000 1.095 157 F CA 1.073 59.180 58.000 0.179 0.000 1.249 157 F CB -0.989 38.044 39.000 0.055 0.000 0.995 157 F HN -0.002 nan 8.300 nan 0.000 0.480 158 L N -0.551 120.893 121.223 0.368 0.000 1.994 158 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 158 L C 2.629 179.615 176.870 0.193 0.000 1.071 158 L CA 1.410 56.405 54.840 0.259 0.000 0.745 158 L CB -1.177 40.957 42.059 0.126 0.000 0.892 158 L HN 0.109 nan 8.230 nan 0.000 0.431 159 A N 0.157 123.068 122.820 0.152 0.000 2.121 159 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 159 A C 2.249 179.901 177.584 0.114 0.000 1.154 159 A CA 1.260 53.359 52.037 0.104 0.000 0.679 159 A CB -0.915 18.130 19.000 0.075 0.000 0.795 159 A HN 0.468 nan 8.150 nan 0.000 0.458 160 G N -1.684 107.233 108.800 0.195 0.000 2.598 160 G HA2 0.307 4.267 3.960 -0.000 0.000 0.215 160 G HA3 0.307 4.267 3.960 -0.000 0.000 0.215 160 G C 1.156 176.058 174.900 0.003 0.000 1.131 160 G CA 0.665 45.874 45.100 0.181 0.000 0.785 160 G HN 1.602 nan 8.290 nan 0.000 0.539 161 G N -1.371 107.442 108.800 0.022 0.000 2.184 161 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.206 161 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.206 161 G C 0.139 174.969 174.900 -0.116 0.000 0.995 161 G CA -0.346 44.701 45.100 -0.089 0.000 0.651 161 G HN 0.228 nan 8.290 nan 0.000 0.511 162 F N 1.556 121.554 119.950 0.079 0.000 2.467 162 F HA 0.524 5.051 4.527 -0.000 0.000 0.362 162 F C 1.733 177.613 175.800 0.134 0.000 1.090 162 F CA -0.043 57.992 58.000 0.058 0.000 1.202 162 F CB 0.882 39.885 39.000 0.006 0.000 1.113 162 F HN -0.046 nan 8.300 nan 0.000 0.541 163 R N 2.380 123.006 120.500 0.211 0.000 2.586 163 R HA 0.597 4.937 4.340 -0.000 0.000 0.336 163 R C -0.700 175.269 176.300 -0.552 0.000 1.060 163 R CA -0.267 55.861 56.100 0.047 0.000 1.079 163 R CB 0.534 30.838 30.300 0.007 0.000 1.317 163 R HN 0.543 nan 8.270 nan 0.000 0.568 164 A N 1.094 123.683 122.820 -0.385 0.000 2.512 164 A HA 0.489 4.809 4.320 -0.000 0.000 0.294 164 A C -1.281 176.141 177.584 -0.271 0.000 1.054 164 A CA -0.675 50.928 52.037 -0.723 0.000 0.756 164 A CB 1.272 19.684 19.000 -0.980 0.000 1.293 164 A HN 0.020 nan 8.150 nan 0.000 0.395 165 I N 1.415 121.898 120.570 -0.144 0.000 2.646 165 I HA 0.601 4.771 4.170 -0.000 0.000 0.299 165 I C 0.156 176.154 176.117 -0.198 0.000 1.036 165 I CA -0.510 60.752 61.300 -0.063 0.000 1.074 165 I CB 1.940 40.066 38.000 0.211 0.000 1.258 165 I HN 0.883 nan 8.210 nan 0.000 0.430 169 V N -3.087 116.794 119.914 -0.055 0.000 3.156 169 V HA 0.978 5.098 4.120 -0.000 0.000 0.311 169 V C 0.548 176.545 176.094 -0.162 0.000 1.208 169 V CA 0.118 62.402 62.300 -0.027 0.000 1.063 169 V CB 1.740 33.615 31.823 0.086 0.000 1.098 169 V HN 1.108 nan 8.190 nan 0.000 0.452 170 G N 0.148 108.898 108.800 -0.084 0.000 2.151 170 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.140 170 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.140 170 G C 0.152 175.058 174.900 0.010 0.000 1.020 170 G CA -0.190 44.776 45.100 -0.224 0.000 0.688 170 G HN 0.781 nan 8.290 nan 0.000 0.500 171 R N 0.043 120.602 120.500 0.097 0.000 2.811 171 R HA 0.224 4.564 4.340 -0.000 0.000 0.265 171 R C -1.165 175.206 176.300 0.118 0.000 1.026 171 R CA -0.978 55.173 56.100 0.085 0.000 1.142 171 R CB -0.010 30.340 30.300 0.083 0.000 1.027 171 R HN 0.058 nan 8.270 nan 0.000 0.465 172 P HA -0.088 nan 4.420 nan 0.000 0.220 172 P C -0.226 177.126 177.300 0.088 0.000 1.148 172 P CA 1.230 64.378 63.100 0.080 0.000 0.803 172 P CB 0.249 31.978 31.700 0.047 0.000 0.782 173 D N -1.210 119.238 120.400 0.081 0.000 2.381 173 D HA 0.105 4.745 4.640 -0.000 0.000 0.235 173 D C 0.864 177.216 176.300 0.086 0.000 1.068 173 D CA -0.571 53.469 54.000 0.067 0.000 0.832 173 D CB 0.609 41.436 40.800 0.045 0.000 1.101 173 D HN -0.293 nan 8.370 nan 0.000 0.515 174 L N 4.781 126.051 121.223 0.078 0.000 2.043 174 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 174 L C 2.040 178.955 176.870 0.074 0.000 1.075 174 L CA 1.991 56.877 54.840 0.077 0.000 0.752 174 L CB -0.640 41.413 42.059 -0.010 0.000 0.891 174 L HN 0.519 nan 8.230 nan 0.000 0.432 175 K N 0.288 120.719 120.400 0.052 0.000 2.089 175 K HA -0.255 4.065 4.320 -0.000 0.000 0.210 175 K C 1.893 178.528 176.600 0.059 0.000 1.048 175 K CA 2.313 58.631 56.287 0.051 0.000 0.926 175 K CB -0.389 32.133 32.500 0.036 0.000 0.714 175 K HN 0.606 nan 8.250 nan 0.000 0.448 176 E N -0.296 119.938 120.200 0.057 0.000 2.204 176 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 176 E C 1.466 178.100 176.600 0.057 0.000 0.989 176 E CA 1.074 57.503 56.400 0.048 0.000 0.824 176 E CB -0.031 29.694 29.700 0.042 0.000 0.756 176 E HN 0.396 nan 8.360 nan 0.000 0.477 177 D N -0.001 120.454 120.400 0.092 0.000 2.123 177 D HA -0.095 4.545 4.640 -0.000 0.000 0.200 177 D C 2.036 178.397 176.300 0.100 0.000 0.976 177 D CA 0.629 54.698 54.000 0.114 0.000 0.831 177 D CB -0.081 40.841 40.800 0.203 0.000 0.974 177 D HN -0.018 nan 8.370 nan 0.000 0.469 178 V N 1.560 121.550 119.914 0.127 0.000 2.287 178 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 178 V C 1.977 178.119 176.094 0.079 0.000 1.053 178 V CA 1.760 64.170 62.300 0.184 0.000 1.027 178 V CB -0.428 31.511 31.823 0.193 0.000 0.646 178 V HN 0.132 nan 8.190 nan 0.000 0.447 179 D N -0.173 120.257 120.400 0.050 0.000 2.104 179 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 179 D C 2.436 178.704 176.300 -0.054 0.000 0.994 179 D CA 1.502 55.505 54.000 0.005 0.000 0.830 179 D CB -0.183 40.625 40.800 0.013 0.000 0.959 179 D HN 0.420 nan 8.370 nan 0.000 0.452 180 R N 0.354 120.830 120.500 -0.040 0.000 2.070 180 R HA -0.078 4.262 4.340 -0.000 0.000 0.233 180 R C 2.540 178.763 176.300 -0.127 0.000 1.137 180 R CA 0.804 56.865 56.100 -0.064 0.000 0.945 180 R CB -0.583 29.701 30.300 -0.027 0.000 0.845 180 R HN 0.049 nan 8.270 nan 0.000 0.430 181 V N 0.493 120.316 119.914 -0.151 0.000 2.392 181 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 181 V C 2.407 178.140 176.094 -0.602 0.000 1.059 181 V CA 2.079 64.213 62.300 -0.277 0.000 1.051 181 V CB -0.486 31.225 31.823 -0.187 0.000 0.658 181 V HN 0.393 nan 8.190 nan 0.000 0.455 182 S N -0.313 114.927 115.700 -0.768 0.000 2.382 182 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 182 S C 2.134 176.526 174.600 -0.347 0.000 1.027 182 S CA 1.605 59.304 58.200 -0.834 0.000 0.991 182 S CB -0.293 62.693 63.200 -0.358 0.000 0.823 182 S HN 0.625 nan 8.310 nan 0.000 0.469 183 A N 1.307 123.997 122.820 -0.218 0.000 1.851 183 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 183 A C 2.060 179.588 177.584 -0.092 0.000 1.195 183 A CA 1.671 53.635 52.037 -0.121 0.000 0.622 183 A CB -1.017 17.921 19.000 -0.104 0.000 0.831 183 A HN 0.519 nan 8.150 nan 0.000 0.444 184 L N -0.474 120.684 121.223 -0.108 0.000 2.265 184 L HA -0.095 4.245 4.340 -0.000 0.000 0.215 184 L C 2.500 179.344 176.870 -0.043 0.000 1.117 184 L CA 1.725 56.534 54.840 -0.051 0.000 0.782 184 L CB -0.598 41.429 42.059 -0.054 0.000 0.914 184 L HN 0.465 nan 8.230 nan 0.000 0.441 185 R N -0.146 120.289 120.500 -0.108 0.000 2.073 185 R HA -0.106 4.234 4.340 -0.000 0.000 0.229 185 R C 2.094 178.381 176.300 -0.021 0.000 1.120 185 R CA 1.338 57.400 56.100 -0.063 0.000 0.967 185 R CB -0.435 29.790 30.300 -0.126 0.000 0.862 185 R HN 0.223 nan 8.270 nan 0.000 0.436 186 E N -0.102 120.082 120.200 -0.028 0.000 2.023 186 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 186 E C 1.909 178.516 176.600 0.011 0.000 1.003 186 E CA 1.734 58.137 56.400 0.005 0.000 0.809 186 E CB -0.636 29.069 29.700 0.008 0.000 0.755 186 E HN 0.506 nan 8.360 nan 0.000 0.449 187 H N 0.252 119.270 119.070 -0.087 0.000 2.390 187 H HA -0.049 4.507 4.556 0.000 0.000 0.298 187 H C 2.096 177.337 175.328 -0.145 0.000 1.106 187 H CA 1.627 57.612 56.048 -0.106 0.000 1.297 187 H CB -0.149 29.543 29.762 -0.117 0.000 1.375 187 H HN 0.049 nan 8.280 nan 0.000 0.509 188 L N -1.170 119.947 121.223 -0.177 0.000 2.375 188 L HA 0.218 4.558 4.340 -0.000 0.000 0.215 188 L C 0.795 177.549 176.870 -0.194 0.000 1.108 188 L CA 0.275 54.909 54.840 -0.342 0.000 0.830 188 L CB 0.013 41.833 42.059 -0.398 0.000 0.959 188 L HN 0.543 nan 8.230 nan 0.000 0.457 189 G N 0.139 108.899 108.800 -0.068 0.000 2.911 189 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 189 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 189 G C -0.368 174.574 174.900 0.070 0.000 1.136 189 G CA -0.425 44.676 45.100 0.002 0.000 0.764 189 G HN 0.069 nan 8.290 nan 0.000 0.626 190 D N 0.621 121.060 120.400 0.065 0.000 2.228 190 D HA -0.066 4.574 4.640 -0.000 0.000 0.203 190 D C 2.456 178.810 176.300 0.090 0.000 0.988 190 D CA 1.873 55.922 54.000 0.081 0.000 0.864 190 D CB 0.089 40.928 40.800 0.065 0.000 0.928 190 D HN 0.378 nan 8.370 nan 0.000 0.469 191 S N -0.533 115.223 115.700 0.093 0.000 2.501 191 S HA 0.046 4.516 4.470 -0.000 0.000 0.220 191 S C 0.538 175.187 174.600 0.081 0.000 0.997 191 S CA -0.524 57.723 58.200 0.079 0.000 0.919 191 S CB 0.013 63.252 63.200 0.065 0.000 0.778 191 S HN 0.187 nan 8.310 nan 0.000 0.523 192 F N 4.134 124.065 119.950 -0.032 0.000 2.571 192 F HA 0.204 4.731 4.527 0.000 0.000 0.384 192 F C -2.550 173.183 175.800 -0.111 0.000 1.058 192 F CA -2.409 55.550 58.000 -0.067 0.000 1.200 192 F CB 0.269 39.233 39.000 -0.060 0.000 1.077 192 F HN -0.038 nan 8.300 nan 0.000 0.558 193 P HA 0.115 nan 4.420 nan 0.000 0.269 193 P C -0.930 176.102 177.300 -0.447 0.000 1.252 193 P CA 0.086 62.849 63.100 -0.563 0.000 0.780 193 P CB 0.721 31.838 31.700 -0.972 0.000 0.829 197 D N 1.713 122.130 120.400 0.029 0.000 2.476 197 D HA 0.733 5.373 4.640 -0.000 0.000 0.251 197 D C 0.553 176.777 176.300 -0.128 0.000 1.291 197 D CA 0.248 54.257 54.000 0.015 0.000 0.939 197 D CB 2.060 42.901 40.800 0.069 0.000 1.221 197 D HN 1.130 nan 8.370 nan 0.000 0.567 198 A N 3.896 126.544 122.820 -0.285 0.000 2.208 198 A HA 0.077 4.397 4.320 -0.000 0.000 0.209 198 A C 1.032 178.388 177.584 -0.381 0.000 1.161 198 A CA 0.098 51.787 52.037 -0.581 0.000 0.782 198 A CB -0.341 17.877 19.000 -1.303 0.000 0.816 198 A HN 0.752 nan 8.150 nan 0.000 0.477 202 W N 3.434 124.730 121.300 -0.007 0.000 2.126 202 W HA 0.280 4.940 4.660 -0.000 0.000 0.346 202 W C 1.037 177.548 176.519 -0.014 0.000 1.279 202 W CA 0.241 57.580 57.345 -0.010 0.000 1.259 202 W CB -0.311 29.141 29.460 -0.014 0.000 1.133 202 W HN 0.238 nan 8.180 nan 0.000 0.592 203 T N -2.094 112.600 114.554 0.235 0.000 2.771 203 T HA 0.238 4.588 4.350 -0.000 0.000 0.290 203 T C 1.048 175.810 174.700 0.104 0.000 1.005 203 T CA -0.658 61.513 62.100 0.117 0.000 0.944 203 T CB 0.481 69.390 68.868 0.069 0.000 1.147 203 T HN 0.134 nan 8.240 nan 0.000 0.534 204 V N 1.196 121.142 119.914 0.054 0.000 2.270 204 V HA -0.122 3.998 4.120 -0.000 0.000 0.245 204 V C 2.563 178.660 176.094 0.004 0.000 1.043 204 V CA 2.074 64.394 62.300 0.033 0.000 1.014 204 V CB -0.841 30.991 31.823 0.015 0.000 0.645 204 V HN 0.836 nan 8.190 nan 0.000 0.447 205 D N 0.678 121.073 120.400 -0.009 0.000 2.144 205 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 205 D C 2.183 178.433 176.300 -0.084 0.000 0.984 205 D CA 1.629 55.605 54.000 -0.039 0.000 0.834 205 D CB -0.585 40.197 40.800 -0.031 0.000 0.955 205 D HN 0.484 nan 8.370 nan 0.000 0.465 206 G N 0.869 109.625 108.800 -0.073 0.000 2.422 206 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 206 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 206 G C 1.737 176.388 174.900 -0.415 0.000 1.146 206 G CA 1.097 46.088 45.100 -0.182 0.000 0.769 206 G HN 0.390 nan 8.290 nan 0.000 0.547 207 A N 0.768 123.468 122.820 -0.199 0.000 1.902 207 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 207 A C 2.385 179.780 177.584 -0.315 0.000 1.181 207 A CA 1.260 53.170 52.037 -0.212 0.000 0.623 207 A CB -0.313 18.784 19.000 0.161 0.000 0.818 207 A HN 0.389 nan 8.150 nan 0.000 0.443 208 I N -1.130 119.326 120.570 -0.189 0.000 2.252 208 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 208 I C 2.684 178.679 176.117 -0.204 0.000 1.102 208 I CA 1.598 62.806 61.300 -0.152 0.000 1.385 208 I CB -0.343 37.605 38.000 -0.086 0.000 1.064 208 I HN 0.390 nan 8.210 nan 0.000 0.414 209 R N 1.575 121.932 120.500 -0.239 0.000 2.073 209 R HA -0.171 4.169 4.340 -0.000 0.000 0.234 209 R C 2.403 178.514 176.300 -0.314 0.000 1.134 209 R CA 1.664 57.625 56.100 -0.231 0.000 0.952 209 R CB -0.295 29.879 30.300 -0.209 0.000 0.850 209 R HN 0.316 nan 8.270 nan 0.000 0.433 210 A N 0.968 123.454 122.820 -0.557 0.000 1.865 210 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 210 A C 2.450 179.788 177.584 -0.410 0.000 1.191 210 A CA 1.906 53.541 52.037 -0.669 0.000 0.623 210 A CB -1.084 16.930 19.000 -1.644 0.000 0.826 210 A HN 0.579 nan 8.150 nan 0.000 0.444 211 A N -0.385 122.190 122.820 -0.408 0.000 1.917 211 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 211 A C 2.249 179.778 177.584 -0.092 0.000 1.182 211 A CA 1.696 53.553 52.037 -0.301 0.000 0.633 211 A CB -0.546 18.288 19.000 -0.278 0.000 0.819 211 A HN 0.558 nan 8.150 nan 0.000 0.448 212 R N -0.824 119.616 120.500 -0.101 0.000 2.105 212 R HA -0.119 4.221 4.340 -0.000 0.000 0.239 212 R C 2.385 178.645 176.300 -0.067 0.000 1.135 212 R CA 1.294 57.359 56.100 -0.057 0.000 0.967 212 R CB -0.409 29.846 30.300 -0.074 0.000 0.861 212 R HN 0.545 nan 8.270 nan 0.000 0.442 213 A N 0.650 123.417 122.820 -0.088 0.000 1.970 213 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 213 A C 2.004 179.552 177.584 -0.059 0.000 1.170 213 A CA 0.686 52.680 52.037 -0.071 0.000 0.645 213 A CB -0.118 18.852 19.000 -0.051 0.000 0.816 213 A HN 0.155 nan 8.150 nan 0.000 0.447 214 L N -0.851 120.374 121.223 0.005 0.000 2.509 214 L HA 0.031 4.371 4.340 -0.000 0.000 0.222 214 L C 2.807 179.714 176.870 0.063 0.000 1.123 214 L CA 0.467 55.391 54.840 0.141 0.000 0.856 214 L CB -0.401 41.792 42.059 0.222 0.000 0.985 214 L HN 0.410 nan 8.230 nan 0.000 0.456 215 A N 1.360 124.202 122.820 0.037 0.000 1.927 215 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 215 A C -0.039 177.436 177.584 -0.181 0.000 1.185 215 A CA 1.693 53.735 52.037 0.009 0.000 0.639 215 A CB -1.703 17.297 19.000 -0.001 0.000 0.820 215 A HN 0.288 nan 8.150 nan 0.000 0.451 216 P HA -0.089 nan 4.420 nan 0.000 0.226 216 P C 0.269 177.335 177.300 -0.391 0.000 1.146 216 P CA 0.753 63.561 63.100 -0.486 0.000 0.773 216 P CB -0.116 31.183 31.700 -0.669 0.000 0.772 217 F N -1.744 118.238 119.950 0.053 0.000 2.693 217 F HA 0.189 4.716 4.527 0.000 0.000 0.303 217 F C 0.620 176.450 175.800 0.050 0.000 1.097 217 F CA -1.052 56.980 58.000 0.054 0.000 1.330 217 F CB -1.330 37.711 39.000 0.068 0.000 1.067 217 F HN -0.129 nan 8.300 nan 0.000 0.565 218 D N 1.703 122.177 120.400 0.125 0.000 2.704 218 D HA -0.234 4.406 4.640 -0.000 0.000 0.232 218 D C -0.116 176.253 176.300 0.114 0.000 1.183 218 D CA 0.267 54.307 54.000 0.065 0.000 0.647 218 D CB -0.800 40.038 40.800 0.062 0.000 1.013 218 D HN 0.237 nan 8.370 nan 0.000 0.415 219 L N 0.600 121.924 121.223 0.168 0.000 2.485 219 L HA 0.051 4.391 4.340 -0.000 0.000 0.275 219 L C 1.931 178.893 176.870 0.152 0.000 1.207 219 L CA -0.295 54.656 54.840 0.186 0.000 0.855 219 L CB 0.471 42.703 42.059 0.288 0.000 1.114 219 L HN 0.272 nan 8.230 nan 0.000 0.485 220 H N 2.526 121.582 119.070 -0.023 0.000 2.387 220 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 220 H C -0.423 175.024 175.328 0.198 0.000 1.090 220 H CA 1.656 57.697 56.048 -0.011 0.000 1.332 220 H CB 0.278 29.908 29.762 -0.220 0.000 1.386 220 H HN 0.597 nan 8.280 nan 0.000 0.516 221 W N -1.545 119.791 121.300 0.059 0.000 2.982 221 W HA 0.441 5.101 4.660 -0.000 0.000 0.344 221 W C -2.318 174.257 176.519 0.093 0.000 1.215 221 W CA -1.685 55.685 57.345 0.041 0.000 1.182 221 W CB 0.181 29.618 29.460 -0.037 0.000 1.437 221 W HN -0.244 nan 8.180 nan 0.000 0.570 222 I N 2.416 123.298 120.570 0.520 0.000 2.418 222 I HA 0.256 4.426 4.170 -0.000 0.000 0.287 222 I C -0.317 175.984 176.117 0.306 0.000 1.008 222 I CA -0.866 60.647 61.300 0.355 0.000 1.104 222 I CB 1.829 39.946 38.000 0.196 0.000 1.264 222 I HN 0.577 nan 8.210 nan 0.000 0.438 223 E N 6.173 126.549 120.200 0.293 0.000 2.231 223 E HA 0.188 4.538 4.350 -0.000 0.000 0.277 223 E C -0.454 176.163 176.600 0.028 0.000 0.999 223 E CA -0.403 56.084 56.400 0.144 0.000 0.827 223 E CB 0.832 30.680 29.700 0.246 0.000 1.101 223 E HN 0.465 nan 8.360 nan 0.000 0.393 224 E N 3.441 123.627 120.200 -0.023 0.000 2.131 224 E HA -0.197 4.153 4.350 -0.000 0.000 0.166 224 E C -1.768 174.799 176.600 -0.056 0.000 1.514 224 E CA -0.014 56.353 56.400 -0.055 0.000 0.646 224 E CB -0.430 29.221 29.700 -0.083 0.000 1.051 224 E HN 0.541 nan 8.360 nan 0.000 0.315 225 P HA -0.197 nan 4.420 nan 0.000 0.216 225 P C 0.867 178.224 177.300 0.096 0.000 1.153 225 P CA 1.457 64.639 63.100 0.137 0.000 0.858 225 P CB 0.358 32.203 31.700 0.242 0.000 0.789 226 T N -1.889 112.695 114.554 0.049 0.000 2.669 226 T HA 0.515 4.865 4.350 -0.000 0.000 0.283 226 T C -0.430 174.260 174.700 -0.018 0.000 1.019 226 T CA -1.141 60.978 62.100 0.032 0.000 1.039 226 T CB 0.480 69.383 68.868 0.059 0.000 1.374 226 T HN -0.030 nan 8.240 nan 0.000 0.523 227 I N 1.503 122.062 120.570 -0.019 0.000 2.813 227 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 227 I C -1.462 174.622 176.117 -0.056 0.000 1.196 227 I CA -1.469 59.808 61.300 -0.039 0.000 1.421 227 I CB 0.588 38.571 38.000 -0.028 0.000 1.365 227 I HN 0.438 nan 8.210 nan 0.000 0.591 228 P HA -0.089 nan 4.420 nan 0.000 0.226 228 P C 0.503 177.737 177.300 -0.109 0.000 1.153 228 P CA 1.163 64.192 63.100 -0.119 0.000 0.777 228 P CB 0.057 31.656 31.700 -0.169 0.000 0.794 229 D N -0.362 119.990 120.400 -0.080 0.000 2.317 229 D HA -0.077 4.563 4.640 -0.000 0.000 0.211 229 D C 0.641 176.911 176.300 -0.050 0.000 0.966 229 D CA 0.758 54.720 54.000 -0.064 0.000 0.876 229 D CB -0.592 40.181 40.800 -0.044 0.000 0.927 229 D HN 0.159 nan 8.370 nan 0.000 0.519 230 D N 0.411 120.784 120.400 -0.045 0.000 2.494 230 D HA 0.098 4.738 4.640 -0.000 0.000 0.217 230 D C 0.982 177.258 176.300 -0.039 0.000 1.153 230 D CA -0.114 53.866 54.000 -0.034 0.000 0.954 230 D CB 0.284 41.071 40.800 -0.021 0.000 1.034 230 D HN 0.050 nan 8.370 nan 0.000 0.518 231 L N 2.555 123.752 121.223 -0.043 0.000 2.027 231 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 231 L C 2.341 179.189 176.870 -0.037 0.000 1.074 231 L CA 0.625 55.436 54.840 -0.047 0.000 0.745 231 L CB -0.314 41.715 42.059 -0.050 0.000 0.898 231 L HN 0.295 nan 8.230 nan 0.000 0.433 232 V N 0.283 120.180 119.914 -0.029 0.000 2.261 232 V HA -0.234 3.885 4.120 -0.000 0.000 0.246 232 V C 2.631 178.714 176.094 -0.018 0.000 1.047 232 V CA 2.148 64.434 62.300 -0.022 0.000 1.015 232 V CB -1.380 30.433 31.823 -0.018 0.000 0.642 232 V HN 0.575 nan 8.190 nan 0.000 0.446 233 G N -0.126 108.664 108.800 -0.015 0.000 2.418 233 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 233 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 233 G C 1.466 176.361 174.900 -0.007 0.000 1.158 233 G CA 0.895 45.990 45.100 -0.008 0.000 0.771 233 G HN 0.512 nan 8.290 nan 0.000 0.545 234 N N 1.059 119.750 118.700 -0.015 0.000 2.188 234 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 234 N C 2.583 178.083 175.510 -0.017 0.000 1.018 234 N CA 1.144 54.184 53.050 -0.016 0.000 0.858 234 N CB -0.202 38.264 38.487 -0.034 0.000 0.989 234 N HN 0.311 nan 8.380 nan 0.000 0.426 235 A N 1.501 124.308 122.820 -0.022 0.000 1.933 235 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 235 A C 2.235 179.811 177.584 -0.013 0.000 1.175 235 A CA 0.966 52.991 52.037 -0.021 0.000 0.628 235 A CB -0.453 18.531 19.000 -0.026 0.000 0.814 235 A HN 0.203 nan 8.150 nan 0.000 0.444 236 R N -0.331 120.162 120.500 -0.011 0.000 2.115 236 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 236 R C 1.826 178.124 176.300 -0.004 0.000 1.111 236 R CA 1.430 57.526 56.100 -0.008 0.000 0.976 236 R CB -0.322 29.973 30.300 -0.008 0.000 0.870 236 R HN 0.583 nan 8.270 nan 0.000 0.445 237 I N 0.067 120.638 120.570 0.001 0.000 2.315 237 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 237 I C 2.122 178.248 176.117 0.014 0.000 1.117 237 I CA 0.781 62.086 61.300 0.008 0.000 1.404 237 I CB -0.048 37.966 38.000 0.023 0.000 1.071 237 I HN 0.021 nan 8.210 nan 0.000 0.419 238 V N 0.864 120.784 119.914 0.010 0.000 2.427 238 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 238 V C 2.537 178.640 176.094 0.014 0.000 1.051 238 V CA 1.717 64.025 62.300 0.014 0.000 1.048 238 V CB -0.702 31.121 31.823 -0.000 0.000 0.666 238 V HN 0.371 nan 8.190 nan 0.000 0.456 239 R N -0.267 120.236 120.500 0.005 0.000 2.092 239 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 239 R C 2.100 178.404 176.300 0.007 0.000 1.119 239 R CA 1.521 57.622 56.100 0.003 0.000 0.970 239 R CB -0.095 30.203 30.300 -0.004 0.000 0.864 239 R HN 0.612 nan 8.270 nan 0.000 0.440 240 E N -0.374 119.830 120.200 0.007 0.000 2.389 240 E HA -0.021 4.329 4.350 -0.000 0.000 0.199 240 E C 1.846 178.459 176.600 0.021 0.000 0.978 240 E CA 0.613 57.016 56.400 0.006 0.000 0.912 240 E CB 0.445 30.140 29.700 -0.008 0.000 0.907 240 E HN 0.240 nan 8.360 nan 0.000 0.494 241 S N 0.404 116.127 115.700 0.037 0.000 2.383 241 S HA -0.047 4.423 4.470 -0.000 0.000 0.227 241 S C 1.846 176.576 174.600 0.217 0.000 1.026 241 S CA 0.830 59.074 58.200 0.074 0.000 0.981 241 S CB -0.402 62.827 63.200 0.049 0.000 0.818 241 S HN 0.326 nan 8.310 nan 0.000 0.472 242 G N 0.916 109.806 108.800 0.150 0.000 2.198 242 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.257 242 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.257 242 G C -0.160 174.798 174.900 0.096 0.000 1.042 242 G CA 0.532 45.694 45.100 0.104 0.000 0.791 242 G HN 0.799 nan 8.290 nan 0.000 0.502 243 H N -1.347 117.736 119.070 0.022 0.000 2.946 243 H HA 0.653 5.209 4.556 0.000 0.000 0.365 243 H C 0.233 175.584 175.328 0.037 0.000 1.197 243 H CA -0.031 56.043 56.048 0.043 0.000 1.131 243 H CB 1.227 31.035 29.762 0.078 0.000 1.849 243 H HN 0.110 nan 8.280 nan 0.000 0.555 244 T N 2.621 117.276 114.554 0.168 0.000 2.901 244 T HA 0.205 4.555 4.350 -0.000 0.000 0.301 244 T C 0.125 174.894 174.700 0.114 0.000 1.012 244 T CA -0.124 62.030 62.100 0.089 0.000 1.135 244 T CB -0.043 68.861 68.868 0.060 0.000 0.936 244 T HN 0.200 nan 8.240 nan 0.000 0.539 245 I N 3.354 123.934 120.570 0.017 0.000 2.359 245 I HA 0.422 4.592 4.170 -0.000 0.000 0.284 245 I C 0.530 176.560 176.117 -0.145 0.000 1.018 245 I CA -1.045 60.247 61.300 -0.014 0.000 1.173 245 I CB 0.362 38.362 38.000 0.000 0.000 1.326 245 I HN 0.637 nan 8.210 nan 0.000 0.462 246 A N 4.698 127.353 122.820 -0.274 0.000 2.304 246 A HA 0.917 5.237 4.320 -0.000 0.000 0.301 246 A C 0.368 177.811 177.584 -0.234 0.000 1.132 246 A CA -0.138 51.624 52.037 -0.459 0.000 0.819 246 A CB 1.047 19.386 19.000 -1.100 0.000 1.094 246 A HN 0.898 nan 8.150 nan 0.000 0.492 247 G N -1.447 107.237 108.800 -0.193 0.000 2.519 247 G HA2 0.603 4.563 3.960 -0.000 0.000 0.292 247 G HA3 0.603 4.563 3.960 -0.000 0.000 0.292 247 G C 0.033 174.864 174.900 -0.115 0.000 1.507 247 G CA 0.406 45.422 45.100 -0.140 0.000 0.806 247 G HN 2.062 nan 8.290 nan 0.000 0.523 248 G N -0.084 108.621 108.800 -0.159 0.000 3.302 248 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.216 248 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.216 248 G C 1.069 175.902 174.900 -0.111 0.000 1.008 248 G CA 1.172 46.156 45.100 -0.194 0.000 0.852 248 G HN 1.263 nan 8.290 nan 0.000 0.485 249 E N 0.825 120.977 120.200 -0.081 0.000 2.219 249 E HA -0.148 4.202 4.350 -0.000 0.000 0.198 249 E C 1.413 177.956 176.600 -0.095 0.000 0.998 249 E CA 1.393 57.744 56.400 -0.082 0.000 0.818 249 E CB -0.269 29.174 29.700 -0.429 0.000 0.741 249 E HN 0.447 nan 8.360 nan 0.000 0.477 250 N N 0.390 118.962 118.700 -0.214 0.000 2.280 250 N HA 0.133 4.873 4.740 -0.000 0.000 0.192 250 N C -0.157 174.915 175.510 -0.729 0.000 1.109 250 N CA 0.175 53.032 53.050 -0.322 0.000 0.855 250 N CB 0.489 38.843 38.487 -0.221 0.000 0.974 250 N HN 0.220 nan 8.380 nan 0.000 0.482 251 L N 1.585 122.454 121.223 -0.590 0.000 2.265 251 L HA 0.210 4.550 4.340 -0.000 0.000 0.288 251 L C 0.687 177.311 176.870 -0.409 0.000 1.058 251 L CA -0.302 54.167 54.840 -0.619 0.000 0.809 251 L CB 0.801 42.350 42.059 -0.849 0.000 1.179 251 L HN 0.056 nan 8.230 nan 0.000 0.429 252 H N 1.130 120.204 119.070 0.007 0.000 2.542 252 H HA 0.196 4.752 4.556 -0.000 0.000 0.283 252 H C 0.277 175.716 175.328 0.185 0.000 1.059 252 H CA 0.019 56.125 56.048 0.096 0.000 1.162 252 H CB 0.439 30.237 29.762 0.060 0.000 1.539 252 H HN 0.621 nan 8.280 nan 0.000 0.543 253 T N -2.814 111.884 114.554 0.240 0.000 2.868 253 T HA 0.199 4.549 4.350 -0.000 0.000 0.306 253 T C 0.760 175.524 174.700 0.106 0.000 1.224 253 T CA -0.878 61.355 62.100 0.221 0.000 1.012 253 T CB 1.807 70.886 68.868 0.352 0.000 1.221 253 T HN -0.039 nan 8.240 nan 0.000 0.499 254 L N 0.890 122.010 121.223 -0.172 0.000 2.127 254 L HA 0.052 4.392 4.340 -0.000 0.000 0.211 254 L C 1.921 178.680 176.870 -0.185 0.000 1.089 254 L CA 1.757 56.430 54.840 -0.279 0.000 0.757 254 L CB -1.274 40.409 42.059 -0.627 0.000 0.899 254 L HN 0.824 nan 8.230 nan 0.000 0.434 255 Y N -0.483 119.866 120.300 0.082 0.000 2.242 255 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 255 Y C 2.468 178.434 175.900 0.110 0.000 1.137 255 Y CA 1.176 59.346 58.100 0.117 0.000 1.181 255 Y CB -0.973 37.551 38.460 0.108 0.000 0.989 255 Y HN 0.218 nan 8.280 nan 0.000 0.527 256 D N -0.370 120.134 120.400 0.173 0.000 2.123 256 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 256 D C 1.985 178.232 176.300 -0.089 0.000 0.992 256 D CA 1.359 55.350 54.000 -0.016 0.000 0.833 256 D CB -0.560 40.134 40.800 -0.177 0.000 0.954 256 D HN 0.247 nan 8.370 nan 0.000 0.455 257 F N 0.096 120.037 119.950 -0.016 0.000 2.186 257 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 257 F C 2.413 178.218 175.800 0.009 0.000 1.090 257 F CA 1.031 59.004 58.000 -0.045 0.000 1.307 257 F CB -0.475 38.465 39.000 -0.099 0.000 1.019 257 F HN 0.097 nan 8.300 nan 0.000 0.489 258 H N 0.353 119.497 119.070 0.124 0.000 2.353 258 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 258 H C 1.971 177.329 175.328 0.050 0.000 1.090 258 H CA 2.021 58.112 56.048 0.072 0.000 1.327 258 H CB -0.371 29.441 29.762 0.083 0.000 1.383 258 H HN 0.037 nan 8.280 nan 0.000 0.508 259 N N 0.495 119.171 118.700 -0.039 0.000 2.106 259 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 259 N C 2.094 177.533 175.510 -0.119 0.000 1.029 259 N CA 1.384 54.355 53.050 -0.132 0.000 0.848 259 N CB -0.814 37.641 38.487 -0.053 0.000 1.007 259 N HN 0.497 nan 8.380 nan 0.000 0.423 260 A N 1.117 123.883 122.820 -0.091 0.000 1.883 260 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 260 A C 2.571 180.118 177.584 -0.062 0.000 1.186 260 A CA 1.579 53.562 52.037 -0.092 0.000 0.624 260 A CB -0.894 18.027 19.000 -0.133 0.000 0.822 260 A HN 0.110 nan 8.150 nan 0.000 0.444 261 V N -0.045 119.852 119.914 -0.028 0.000 2.295 261 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 261 V C 2.663 178.724 176.094 -0.055 0.000 1.049 261 V CA 2.290 64.582 62.300 -0.014 0.000 1.024 261 V CB -0.811 31.037 31.823 0.041 0.000 0.648 261 V HN 0.674 nan 8.190 nan 0.000 0.447 262 R N 0.333 120.758 120.500 -0.125 0.000 2.096 262 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 262 R C 1.968 178.207 176.300 -0.101 0.000 1.127 262 R CA 1.665 57.675 56.100 -0.149 0.000 0.968 262 R CB -0.312 29.790 30.300 -0.330 0.000 0.861 262 R HN 0.499 nan 8.270 nan 0.000 0.440 263 A N -0.433 122.328 122.820 -0.098 0.000 2.251 263 A HA 0.230 4.550 4.320 -0.000 0.000 0.209 263 A C 1.191 178.745 177.584 -0.051 0.000 1.187 263 A CA 0.589 52.585 52.037 -0.069 0.000 0.823 263 A CB -0.018 18.940 19.000 -0.069 0.000 0.846 263 A HN 0.538 nan 8.150 nan 0.000 0.486 264 G N -0.393 108.377 108.800 -0.049 0.000 2.221 264 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.265 264 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.265 264 G C 0.780 175.658 174.900 -0.037 0.000 1.041 264 G CA 0.649 45.727 45.100 -0.037 0.000 0.807 264 G HN 0.474 nan 8.290 nan 0.000 0.502 265 S N -1.221 114.450 115.700 -0.048 0.000 2.515 265 S HA 0.296 4.766 4.470 -0.000 0.000 0.231 265 S C 0.769 175.338 174.600 -0.051 0.000 0.987 265 S CA 1.339 59.509 58.200 -0.051 0.000 0.936 265 S CB -0.217 62.942 63.200 -0.068 0.000 0.766 265 S HN 1.412 nan 8.310 nan 0.000 0.528 266 L N -3.110 118.083 121.223 -0.050 0.000 2.568 266 L HA 0.661 5.001 4.340 -0.000 0.000 0.257 266 L C 0.400 177.243 176.870 -0.046 0.000 1.024 266 L CA -0.549 54.259 54.840 -0.054 0.000 0.854 266 L CB 1.092 43.106 42.059 -0.074 0.000 1.460 266 L HN -0.074 nan 8.230 nan 0.000 0.409 267 T N -1.925 112.595 114.554 -0.056 0.000 2.975 267 T HA 0.468 4.818 4.350 -0.000 0.000 0.257 267 T C -0.038 174.616 174.700 -0.075 0.000 1.003 267 T CA 0.461 62.531 62.100 -0.050 0.000 0.932 267 T CB 0.219 69.066 68.868 -0.035 0.000 1.087 267 T HN 0.552 nan 8.240 nan 0.000 0.512 268 L N 3.465 124.614 121.223 -0.125 0.000 2.485 268 L HA 0.558 4.898 4.340 -0.000 0.000 0.260 268 L C -2.868 173.899 176.870 -0.171 0.000 0.998 268 L CA -2.293 52.441 54.840 -0.177 0.000 0.883 268 L CB 1.808 43.680 42.059 -0.312 0.000 1.196 268 L HN -0.166 nan 8.230 nan 0.000 0.443 269 P HA 0.058 nan 4.420 nan 0.000 0.266 269 P C -0.729 176.549 177.300 -0.037 0.000 1.195 269 P CA 0.182 63.297 63.100 0.025 0.000 0.768 269 P CB 0.801 32.504 31.700 0.005 0.000 0.838 270 E N 3.401 123.658 120.200 0.095 0.000 3.651 270 E HA 0.255 4.605 4.350 -0.000 0.000 0.220 270 E C -2.229 174.481 176.600 0.184 0.000 1.222 270 E CA -2.378 54.059 56.400 0.060 0.000 1.114 270 E CB 0.895 30.597 29.700 0.004 0.000 1.278 270 E HN 0.379 nan 8.360 nan 0.000 0.412 271 P HA 0.059 nan 4.420 nan 0.000 0.271 271 P C -0.632 176.819 177.300 0.253 0.000 1.218 271 P CA -0.076 63.054 63.100 0.050 0.000 0.780 271 P CB 1.097 32.362 31.700 -0.726 0.000 0.901 272 D N 2.118 122.703 120.400 0.309 0.000 2.440 272 D HA 0.047 4.687 4.640 -0.000 0.000 0.239 272 D C 1.084 177.555 176.300 0.284 0.000 1.084 272 D CA -0.692 53.505 54.000 0.330 0.000 0.843 272 D CB 1.836 42.827 40.800 0.320 0.000 1.097 272 D HN -0.032 nan 8.370 nan 0.000 0.531 273 V N 4.008 124.074 119.914 0.253 0.000 2.469 273 V HA -0.223 3.897 4.120 -0.000 0.000 0.251 273 V C 1.907 177.988 176.094 -0.021 0.000 1.064 273 V CA 2.812 65.153 62.300 0.068 0.000 1.066 273 V CB -0.255 31.363 31.823 -0.342 0.000 0.667 273 V HN 0.667 nan 8.190 nan 0.000 0.461 274 S N 0.364 116.043 115.700 -0.034 0.000 2.660 274 S HA -0.004 4.466 4.470 -0.000 0.000 0.223 274 S C 1.078 175.637 174.600 -0.068 0.000 0.963 274 S CA 0.773 58.921 58.200 -0.087 0.000 0.932 274 S CB -0.484 62.623 63.200 -0.154 0.000 0.775 274 S HN 0.934 nan 8.310 nan 0.000 0.531 275 N N -0.531 118.185 118.700 0.027 0.000 2.028 275 N HA 0.166 4.905 4.740 -0.000 0.000 0.230 275 N C 0.735 176.356 175.510 0.184 0.000 1.354 275 N CA -0.173 52.907 53.050 0.050 0.000 0.855 275 N CB -0.610 37.886 38.487 0.016 0.000 1.111 275 N HN 0.233 nan 8.380 nan 0.000 0.480 276 I N 0.470 121.174 120.570 0.224 0.000 3.251 276 I HA 0.404 4.574 4.170 -0.000 0.000 0.277 276 I C 1.178 177.468 176.117 0.289 0.000 1.268 276 I CA 1.079 62.539 61.300 0.267 0.000 1.449 276 I CB -0.314 37.818 38.000 0.221 0.000 1.083 276 I HN 0.505 nan 8.210 nan 0.000 0.464 277 G N -0.772 108.204 108.800 0.294 0.000 2.198 277 G HA2 0.184 4.144 3.960 -0.000 0.000 0.156 277 G HA3 0.184 4.144 3.960 -0.000 0.000 0.156 277 G C 0.841 176.016 174.900 0.459 0.000 1.012 277 G CA -0.243 45.143 45.100 0.476 0.000 0.692 277 G HN 1.186 nan 8.290 nan 0.000 0.492 278 G N -1.103 107.830 108.800 0.221 0.000 2.627 278 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.214 278 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.214 278 G C 0.414 175.327 174.900 0.021 0.000 1.331 278 G CA 0.313 45.464 45.100 0.084 0.000 0.891 278 G HN 0.865 nan 8.290 nan 0.000 0.539 279 Y N 0.551 120.885 120.300 0.056 0.000 2.207 279 Y HA -0.084 4.466 4.550 0.000 0.000 0.287 279 Y C 3.442 179.216 175.900 -0.210 0.000 1.156 279 Y CA 2.436 60.377 58.100 -0.265 0.000 1.182 279 Y CB -0.993 37.066 38.460 -0.669 0.000 0.979 279 Y HN 0.609 nan 8.280 nan 0.000 0.521 280 T N -0.756 113.932 114.554 0.224 0.000 2.607 280 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 280 T C 1.913 176.505 174.700 -0.181 0.000 1.049 280 T CA 2.357 64.514 62.100 0.095 0.000 1.162 280 T CB -0.666 68.242 68.868 0.067 0.000 0.863 280 T HN 0.385 nan 8.240 nan 0.000 0.424 281 T N 1.353 115.796 114.554 -0.186 0.000 2.812 281 T HA 0.057 4.407 4.350 -0.000 0.000 0.264 281 T C 1.581 176.179 174.700 -0.171 0.000 1.042 281 T CA 0.675 62.620 62.100 -0.258 0.000 1.140 281 T CB -0.539 68.268 68.868 -0.102 0.000 0.870 281 T HN 0.326 nan 8.240 nan 0.000 0.445 282 F N 2.212 122.034 119.950 -0.212 0.000 2.065 282 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 282 F C 2.516 178.145 175.800 -0.286 0.000 1.112 282 F CA 1.465 59.317 58.000 -0.248 0.000 1.212 282 F CB -0.039 38.833 39.000 -0.212 0.000 0.975 282 F HN -0.067 nan 8.300 nan 0.000 0.476 283 R N 0.094 120.597 120.500 0.005 0.000 2.152 283 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 283 R C 2.078 178.271 176.300 -0.179 0.000 1.117 283 R CA 1.450 57.483 56.100 -0.111 0.000 0.981 283 R CB -0.218 29.928 30.300 -0.258 0.000 0.870 283 R HN 0.320 nan 8.270 nan 0.000 0.451 284 K N -0.040 120.224 120.400 -0.226 0.000 2.062 284 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 284 K C 1.951 178.381 176.600 -0.283 0.000 1.051 284 K CA 1.127 57.265 56.287 -0.249 0.000 0.941 284 K CB 0.041 32.359 32.500 -0.303 0.000 0.719 284 K HN -0.022 nan 8.250 nan 0.000 0.440 285 V N 1.433 121.114 119.914 -0.389 0.000 2.515 285 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 285 V C 2.288 178.126 176.094 -0.427 0.000 1.058 285 V CA 1.904 63.893 62.300 -0.519 0.000 1.064 285 V CB -0.614 30.646 31.823 -0.938 0.000 0.675 285 V HN 0.335 nan 8.190 nan 0.000 0.461 286 A N 0.171 122.775 122.820 -0.360 0.000 1.933 286 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 286 A C 2.425 179.998 177.584 -0.019 0.000 1.175 286 A CA 1.945 53.898 52.037 -0.141 0.000 0.628 286 A CB -0.659 18.306 19.000 -0.058 0.000 0.814 286 A HN 0.554 nan 8.150 nan 0.000 0.444 287 A N -0.677 122.074 122.820 -0.114 0.000 1.930 287 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 287 A C 2.002 179.505 177.584 -0.135 0.000 1.175 287 A CA 1.564 53.524 52.037 -0.129 0.000 0.627 287 A CB -0.496 18.427 19.000 -0.127 0.000 0.815 287 A HN 0.385 nan 8.150 nan 0.000 0.443 288 L N -0.242 120.900 121.223 -0.135 0.000 2.012 288 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 288 L C 3.025 179.846 176.870 -0.082 0.000 1.073 288 L CA 2.027 56.809 54.840 -0.096 0.000 0.748 288 L CB -0.976 41.031 42.059 -0.086 0.000 0.891 288 L HN 0.389 nan 8.230 nan 0.000 0.431 289 A N -0.983 121.790 122.820 -0.079 0.000 1.883 289 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 289 A C 2.358 179.884 177.584 -0.097 0.000 1.186 289 A CA 2.010 54.033 52.037 -0.025 0.000 0.624 289 A CB -0.685 18.358 19.000 0.072 0.000 0.822 289 A HN 0.505 nan 8.150 nan 0.000 0.444 290 E N -0.329 119.684 120.200 -0.310 0.000 2.051 290 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 290 E C 2.150 178.602 176.600 -0.247 0.000 0.991 290 E CA 1.047 57.132 56.400 -0.524 0.000 0.799 290 E CB -0.263 29.026 29.700 -0.684 0.000 0.748 290 E HN 0.546 nan 8.360 nan 0.000 0.449 291 A N 0.969 123.686 122.820 -0.171 0.000 2.019 291 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 291 A C 1.899 179.438 177.584 -0.075 0.000 1.164 291 A CA 1.237 53.210 52.037 -0.106 0.000 0.644 291 A CB -0.328 18.623 19.000 -0.081 0.000 0.805 291 A HN 0.234 nan 8.150 nan 0.000 0.449 292 N N -0.176 118.483 118.700 -0.069 0.000 2.268 292 N HA 0.005 4.745 4.740 -0.000 0.000 0.204 292 N C 0.057 175.542 175.510 -0.043 0.000 1.124 292 N CA 0.281 53.306 53.050 -0.042 0.000 0.838 292 N CB -0.328 38.144 38.487 -0.025 0.000 0.994 292 N HN 0.552 nan 8.380 nan 0.000 0.489 296 L N 0.331 121.440 121.223 -0.189 0.000 2.439 296 L HA 0.746 5.086 4.340 -0.000 0.000 0.270 296 L C -0.467 176.330 176.870 -0.122 0.000 0.972 296 L CA 0.375 55.070 54.840 -0.242 0.000 0.836 296 L CB 1.890 43.645 42.059 -0.507 0.000 1.255 296 L HN 0.646 nan 8.230 nan 0.000 0.404 297 T N 1.851 116.364 114.554 -0.067 0.000 2.841 297 T HA 0.921 5.271 4.350 -0.000 0.000 0.276 297 T C -0.447 174.325 174.700 0.119 0.000 1.003 297 T CA 0.335 62.481 62.100 0.076 0.000 0.995 297 T CB 1.355 70.271 68.868 0.080 0.000 1.260 297 T HN 0.887 nan 8.240 nan 0.000 0.581 298 S N -0.197 115.644 115.700 0.234 0.000 2.776 298 S HA 0.606 5.076 4.470 -0.000 0.000 0.292 298 S C -1.642 173.149 174.600 0.319 0.000 1.187 298 S CA -0.695 57.673 58.200 0.280 0.000 0.834 298 S CB 1.436 64.840 63.200 0.341 0.000 1.199 298 S HN 1.041 nan 8.310 nan 0.000 0.514 299 H N -0.757 118.434 119.070 0.202 0.000 3.096 299 H HA 0.580 5.136 4.556 -0.000 0.000 0.335 299 H C -0.088 175.365 175.328 0.209 0.000 0.990 299 H CA 0.986 57.141 56.048 0.177 0.000 1.393 299 H CB 0.929 30.797 29.762 0.177 0.000 1.742 299 H HN 1.808 nan 8.280 nan 0.000 0.501 300 G N 2.144 110.805 108.800 -0.232 0.000 2.712 300 G HA2 0.095 4.055 3.960 -0.000 0.000 0.686 300 G HA3 0.095 4.055 3.960 -0.000 0.000 0.686 300 G C 0.371 175.353 174.900 0.137 0.000 1.321 300 G CA -0.175 44.921 45.100 -0.007 0.000 0.813 300 G HN 1.966 nan 8.290 nan 0.000 0.599 301 V N -2.038 117.972 119.914 0.161 0.000 5.637 301 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 301 V C 1.772 177.882 176.094 0.027 0.000 0.678 301 V CA 2.741 65.105 62.300 0.107 0.000 0.578 301 V CB -2.443 29.479 31.823 0.163 0.000 0.235 301 V HN 2.620 nan 8.190 nan 0.000 0.609 302 H N -0.581 118.500 119.070 0.018 0.000 2.557 302 H HA -0.070 4.486 4.556 -0.000 0.000 0.287 302 H C 1.304 176.654 175.328 0.036 0.000 1.043 302 H CA 1.383 57.438 56.048 0.013 0.000 1.226 302 H CB -0.134 29.628 29.762 0.000 0.000 1.361 302 H HN 0.715 nan 8.280 nan 0.000 0.592 303 D N 0.778 120.959 120.400 -0.366 0.000 2.213 303 D HA 0.029 4.669 4.640 -0.000 0.000 0.205 303 D C 2.259 178.538 176.300 -0.036 0.000 0.961 303 D CA 0.393 54.275 54.000 -0.196 0.000 0.853 303 D CB 0.497 41.210 40.800 -0.145 0.000 0.967 303 D HN 0.425 nan 8.370 nan 0.000 0.496 304 L N 0.374 121.576 121.223 -0.036 0.000 2.253 304 L HA -0.002 4.338 4.340 -0.000 0.000 0.205 304 L C 2.441 179.393 176.870 0.136 0.000 1.078 304 L CA 0.677 55.548 54.840 0.051 0.000 0.805 304 L CB -0.434 41.527 42.059 -0.163 0.000 0.963 304 L HN -0.109 nan 8.230 nan 0.000 0.459 305 T N -0.086 114.460 114.554 -0.013 0.000 2.788 305 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 305 T C 1.993 176.686 174.700 -0.010 0.000 1.044 305 T CA 1.310 63.359 62.100 -0.084 0.000 1.139 305 T CB -0.267 68.562 68.868 -0.064 0.000 0.867 305 T HN 0.108 nan 8.240 nan 0.000 0.454 306 V N 1.779 121.691 119.914 -0.003 0.000 2.357 306 V HA -0.325 3.795 4.120 -0.000 0.000 0.257 306 V C 2.349 178.404 176.094 -0.064 0.000 1.082 306 V CA 1.985 64.246 62.300 -0.065 0.000 1.078 306 V CB -0.549 31.180 31.823 -0.157 0.000 0.663 306 V HN 0.630 nan 8.190 nan 0.000 0.455 307 H N -0.315 118.850 119.070 0.159 0.000 2.395 307 H HA 0.070 4.626 4.556 -0.000 0.000 0.299 307 H C 2.331 177.837 175.328 0.298 0.000 1.070 307 H CA 1.514 57.720 56.048 0.263 0.000 1.356 307 H CB -0.460 29.452 29.762 0.250 0.000 1.401 307 H HN 0.579 nan 8.280 nan 0.000 0.524 308 A N 1.071 124.051 122.820 0.266 0.000 1.902 308 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 308 A C 2.573 180.176 177.584 0.031 0.000 1.181 308 A CA 1.011 53.021 52.037 -0.045 0.000 0.623 308 A CB -0.767 17.831 19.000 -0.670 0.000 0.818 308 A HN 0.281 nan 8.150 nan 0.000 0.443 309 L N -1.095 120.153 121.223 0.042 0.000 2.313 309 L HA -0.017 4.323 4.340 -0.000 0.000 0.214 309 L C 2.705 179.630 176.870 0.092 0.000 1.119 309 L CA 0.631 55.510 54.840 0.065 0.000 0.809 309 L CB -0.274 41.815 42.059 0.051 0.000 0.933 309 L HN 0.423 nan 8.230 nan 0.000 0.449 310 A N -0.485 122.409 122.820 0.123 0.000 2.206 310 A HA -0.066 4.254 4.320 -0.000 0.000 0.211 310 A C 2.049 179.847 177.584 0.356 0.000 1.158 310 A CA 1.173 53.279 52.037 0.115 0.000 0.761 310 A CB -0.262 18.671 19.000 -0.112 0.000 0.801 310 A HN 0.431 nan 8.150 nan 0.000 0.473 311 S N -0.812 115.105 115.700 0.361 0.000 2.593 311 S HA 0.404 4.874 4.470 -0.000 0.000 0.236 311 S C 0.050 174.794 174.600 0.241 0.000 0.991 311 S CA 0.236 58.667 58.200 0.385 0.000 0.963 311 S CB -0.556 62.886 63.200 0.405 0.000 0.865 311 S HN 1.017 nan 8.310 nan 0.000 0.488 312 V N -1.860 118.143 119.914 0.149 0.000 2.709 312 V HA 0.677 4.797 4.120 -0.000 0.000 0.308 312 V C -2.286 173.636 176.094 -0.286 0.000 1.062 312 V CA -2.138 60.179 62.300 0.028 0.000 0.901 312 V CB 2.055 33.901 31.823 0.038 0.000 1.003 312 V HN -0.046 nan 8.190 nan 0.000 0.425 313 P HA -0.110 nan 4.420 nan 0.000 0.219 313 P C 0.806 177.843 177.300 -0.438 0.000 1.150 313 P CA 1.560 64.048 63.100 -1.019 0.000 0.814 313 P CB -0.149 31.246 31.700 -0.508 0.000 0.787 314 H N -0.144 118.728 119.070 -0.330 0.000 2.567 314 H HA 0.256 4.812 4.556 0.000 0.000 0.294 314 H C 0.268 175.519 175.328 -0.128 0.000 1.050 314 H CA -0.732 55.202 56.048 -0.189 0.000 1.168 314 H CB -1.048 28.631 29.762 -0.139 0.000 1.422 314 H HN 0.048 nan 8.280 nan 0.000 0.562 315 R N -0.122 120.213 120.500 -0.276 0.000 2.641 315 R HA 0.468 4.808 4.340 -0.000 0.000 0.269 315 R C 0.133 176.377 176.300 -0.093 0.000 1.074 315 R CA -0.372 55.610 56.100 -0.198 0.000 1.133 315 R CB 0.220 30.446 30.300 -0.123 0.000 1.029 315 R HN 0.149 nan 8.270 nan 0.000 0.488 316 T N -0.162 114.370 114.554 -0.036 0.000 2.645 316 T HA 0.441 4.791 4.350 -0.000 0.000 0.273 316 T C -0.437 174.308 174.700 0.075 0.000 0.960 316 T CA -0.753 61.326 62.100 -0.035 0.000 1.051 316 T CB 0.086 68.995 68.868 0.068 0.000 1.366 316 T HN 0.352 nan 8.240 nan 0.000 0.536 320 A N 3.867 126.296 122.820 -0.652 0.000 2.381 320 A HA 0.852 5.172 4.320 -0.000 0.000 0.299 320 A C -1.217 176.127 177.584 -0.400 0.000 1.049 320 A CA -0.376 51.270 52.037 -0.651 0.000 0.715 320 A CB 1.143 19.815 19.000 -0.547 0.000 1.222 320 A HN 0.749 nan 8.150 nan 0.000 0.428 326 H N 0.240 119.361 119.070 0.086 0.000 2.390 326 H HA -0.149 4.407 4.556 -0.000 0.000 0.298 326 H C 1.944 177.263 175.328 -0.014 0.000 1.106 326 H CA 1.138 57.213 56.048 0.046 0.000 1.297 326 H CB 0.298 30.100 29.762 0.067 0.000 1.375 326 H HN 0.502 nan 8.280 nan 0.000 0.509 327 A N 0.107 122.952 122.820 0.040 0.000 2.309 327 A HA -0.113 4.207 4.320 -0.000 0.000 0.210 327 A C -0.267 176.929 177.584 -0.646 0.000 1.216 327 A CA 1.113 52.964 52.037 -0.310 0.000 0.731 327 A CB -0.640 18.088 19.000 -0.453 0.000 0.762 327 A HN 0.348 nan 8.150 nan 0.000 0.497 331 E N 2.350 122.547 120.200 -0.006 0.000 3.659 331 E HA 0.332 4.682 4.350 -0.000 0.000 0.217 331 E C -2.236 174.322 176.600 -0.069 0.000 1.141 331 E CA -1.585 54.799 56.400 -0.026 0.000 1.340 331 E CB 0.757 30.462 29.700 0.009 0.000 1.295 331 E HN 0.595 nan 8.360 nan 0.000 0.434 335 V N 2.628 122.468 119.914 -0.125 0.000 2.479 335 V HA 0.493 4.613 4.120 -0.000 0.000 0.281 335 V C 0.445 176.431 176.094 -0.181 0.000 1.031 335 V CA 0.685 62.839 62.300 -0.243 0.000 1.038 335 V CB 0.842 32.312 31.823 -0.587 0.000 0.981 335 V HN 0.902 nan 8.190 nan 0.000 0.478 336 T N 3.620 118.093 114.554 -0.135 0.000 2.886 336 T HA 0.333 4.683 4.350 -0.000 0.000 0.292 336 T C 0.106 174.764 174.700 -0.071 0.000 1.012 336 T CA -0.521 61.527 62.100 -0.087 0.000 0.982 336 T CB 1.402 70.235 68.868 -0.058 0.000 1.018 336 T HN 0.797 nan 8.240 nan 0.000 0.451 337 D N 1.496 121.869 120.400 -0.045 0.000 2.931 337 D HA -0.240 4.400 4.640 -0.000 0.000 0.228 337 D C 1.172 177.461 176.300 -0.019 0.000 1.180 337 D CA 1.920 55.908 54.000 -0.021 0.000 0.784 337 D CB -1.020 39.771 40.800 -0.016 0.000 1.093 337 D HN 1.321 nan 8.370 nan 0.000 0.421 338 G N -1.517 107.252 108.800 -0.051 0.000 2.132 338 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.234 338 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.234 338 G C 0.286 175.174 174.900 -0.021 0.000 0.989 338 G CA 0.332 45.414 45.100 -0.031 0.000 0.676 338 G HN 0.553 nan 8.290 nan 0.000 0.522 339 C N -1.073 118.190 119.300 -0.062 0.000 3.154 339 C HA 0.927 5.387 4.460 -0.000 0.000 0.312 339 C C 0.301 175.243 174.990 -0.079 0.000 1.349 339 C CA -0.242 58.747 59.018 -0.048 0.000 1.518 339 C CB 1.785 29.500 27.740 -0.041 0.000 1.934 339 C HN 1.264 nan 8.230 nan 0.000 0.462 340 V N -0.567 119.308 119.914 -0.065 0.000 3.007 340 V HA 0.904 5.024 4.120 -0.000 0.000 0.311 340 V C -0.582 175.459 176.094 -0.089 0.000 1.120 340 V CA -0.249 62.013 62.300 -0.063 0.000 0.980 340 V CB 1.772 33.584 31.823 -0.018 0.000 1.033 340 V HN 0.823 nan 8.190 nan 0.000 0.429 341 S N 1.667 117.309 115.700 -0.097 0.000 2.482 341 S HA 0.858 5.328 4.470 -0.000 0.000 0.303 341 S C 0.180 174.682 174.600 -0.164 0.000 1.091 341 S CA -0.132 57.978 58.200 -0.148 0.000 1.057 341 S CB 1.626 64.755 63.200 -0.117 0.000 1.031 341 S HN 1.595 nan 8.310 nan 0.000 0.485 342 A N 4.038 126.687 122.820 -0.284 0.000 2.425 342 A HA 0.538 4.858 4.320 -0.000 0.000 0.249 342 A C -2.271 175.295 177.584 -0.031 0.000 1.084 342 A CA -1.182 50.685 52.037 -0.282 0.000 0.781 342 A CB -0.433 18.251 19.000 -0.527 0.000 1.019 342 A HN 0.549 nan 8.150 nan 0.000 0.490 343 P HA 0.199 nan 4.420 nan 0.000 0.287 343 P C -0.766 176.718 177.300 0.307 0.000 1.281 343 P CA -0.332 62.877 63.100 0.182 0.000 0.781 343 P CB 1.119 32.914 31.700 0.157 0.000 0.903 344 D N 3.182 123.733 120.400 0.251 0.000 2.355 344 D HA -0.010 4.630 4.640 -0.000 0.000 0.253 344 D C 0.530 176.897 176.300 0.111 0.000 1.187 344 D CA 0.547 54.681 54.000 0.223 0.000 0.900 344 D CB 0.136 41.042 40.800 0.176 0.000 0.915 344 D HN 0.360 nan 8.370 nan 0.000 0.516 345 R N 0.955 121.522 120.500 0.111 0.000 2.457 345 R HA 0.338 4.678 4.340 -0.000 0.000 0.284 345 R C -2.450 173.847 176.300 -0.004 0.000 1.024 345 R CA -1.786 54.345 56.100 0.051 0.000 1.025 345 R CB 0.188 30.530 30.300 0.069 0.000 1.063 345 R HN -0.163 nan 8.270 nan 0.000 0.493 346 P HA -0.093 nan 4.420 nan 0.000 0.264 346 P C 0.399 177.612 177.300 -0.145 0.000 1.179 346 P CA 1.384 64.421 63.100 -0.104 0.000 0.763 346 P CB 0.540 32.191 31.700 -0.081 0.000 0.806 347 G N 2.703 111.363 108.800 -0.233 0.000 2.512 347 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.240 347 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.240 347 G C 0.813 175.489 174.900 -0.374 0.000 1.246 347 G CA 0.310 45.215 45.100 -0.326 0.000 0.919 347 G HN 0.757 nan 8.290 nan 0.000 0.577 348 H N 0.625 119.624 119.070 -0.119 0.000 2.551 348 H HA 0.342 4.898 4.556 0.000 0.000 0.266 348 H C 1.972 177.450 175.328 0.251 0.000 0.964 348 H CA 0.707 56.738 56.048 -0.028 0.000 1.180 348 H CB 0.157 30.041 29.762 0.202 0.000 1.408 348 H HN 2.343 nan 8.280 nan 0.000 0.563 349 G N 1.174 110.194 108.800 0.366 0.000 2.160 349 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.251 349 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.251 349 G C -0.090 175.023 174.900 0.355 0.000 1.008 349 G CA 0.355 45.646 45.100 0.318 0.000 0.724 349 G HN 0.351 nan 8.290 nan 0.000 0.514 350 V N 0.081 120.336 119.914 0.568 0.000 2.483 350 V HA 0.719 4.839 4.120 -0.000 0.000 0.295 350 V C 0.320 176.606 176.094 0.319 0.000 1.035 350 V CA -0.691 61.785 62.300 0.292 0.000 0.896 350 V CB 1.986 33.833 31.823 0.041 0.000 0.986 350 V HN 0.343 nan 8.190 nan 0.000 0.447 351 V N 5.974 126.012 119.914 0.207 0.000 2.638 351 V HA 0.526 4.646 4.120 -0.000 0.000 0.306 351 V C -0.450 175.727 176.094 0.138 0.000 1.052 351 V CA -0.556 61.866 62.300 0.204 0.000 0.885 351 V CB 1.922 33.841 31.823 0.159 0.000 0.999 351 V HN 0.623 nan 8.190 nan 0.000 0.424 352 L N 2.540 123.850 121.223 0.144 0.000 2.331 352 L HA 0.564 4.904 4.340 -0.000 0.000 0.275 352 L C 0.066 176.946 176.870 0.017 0.000 1.022 352 L CA -0.592 54.226 54.840 -0.038 0.000 0.812 352 L CB 1.729 43.561 42.059 -0.378 0.000 1.257 352 L HN 0.587 nan 8.230 nan 0.000 0.435 353 D N 1.602 121.986 120.400 -0.026 0.000 2.713 353 D HA 0.053 4.693 4.640 -0.000 0.000 0.229 353 D C 0.987 177.289 176.300 0.004 0.000 1.136 353 D CA -0.111 53.917 54.000 0.047 0.000 1.010 353 D CB 0.030 40.870 40.800 0.066 0.000 1.084 353 D HN 0.296 nan 8.370 nan 0.000 0.495 354 F N 0.698 120.656 119.950 0.012 0.000 2.411 354 F HA -0.168 4.359 4.527 0.000 0.000 0.299 354 F C 2.157 177.982 175.800 0.041 0.000 1.077 354 F CA 0.759 58.761 58.000 0.003 0.000 1.439 354 F CB 0.245 39.272 39.000 0.044 0.000 1.085 354 F HN 0.265 nan 8.300 nan 0.000 0.564 355 E N 0.028 120.339 120.200 0.185 0.000 2.005 355 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 355 E C 2.289 178.954 176.600 0.108 0.000 0.987 355 E CA 0.841 57.323 56.400 0.137 0.000 0.814 355 E CB -0.693 29.070 29.700 0.104 0.000 0.772 355 E HN 0.338 nan 8.360 nan 0.000 0.453 356 R N 0.900 121.456 120.500 0.094 0.000 2.113 356 R HA -0.142 4.198 4.340 -0.000 0.000 0.244 356 R C 2.559 178.905 176.300 0.077 0.000 1.142 356 R CA 1.324 57.490 56.100 0.111 0.000 0.953 356 R CB -0.352 30.048 30.300 0.166 0.000 0.860 356 R HN 0.129 nan 8.270 nan 0.000 0.438 357 L N -0.395 120.796 121.223 -0.053 0.000 2.141 357 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 357 L C 2.447 179.368 176.870 0.086 0.000 1.094 357 L CA 1.150 55.839 54.840 -0.251 0.000 0.763 357 L CB -0.730 40.853 42.059 -0.793 0.000 0.908 357 L HN 0.504 nan 8.230 nan 0.000 0.437 358 G N -0.043 108.876 108.800 0.199 0.000 2.564 358 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 358 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 358 G C 1.715 176.715 174.900 0.166 0.000 1.120 358 G CA 0.573 45.836 45.100 0.272 0.000 0.752 358 G HN 0.368 nan 8.290 nan 0.000 0.558 359 R N -0.245 120.328 120.500 0.123 0.000 2.210 359 R HA 0.244 4.584 4.340 -0.000 0.000 0.203 359 R C 1.659 178.004 176.300 0.074 0.000 1.010 359 R CA 0.202 56.351 56.100 0.081 0.000 1.008 359 R CB -0.147 30.193 30.300 0.067 0.000 0.923 359 R HN 0.379 nan 8.270 nan 0.000 0.469 360 L N 1.183 122.471 121.223 0.109 0.000 2.592 360 L HA 0.316 4.656 4.340 -0.000 0.000 0.227 360 L C 0.619 177.558 176.870 0.115 0.000 1.127 360 L CA -0.302 54.595 54.840 0.094 0.000 0.884 360 L CB 0.247 42.330 42.059 0.039 0.000 1.065 360 L HN 0.107 nan 8.230 nan 0.000 0.457 361 A N 1.375 124.253 122.820 0.098 0.000 2.701 361 A HA 0.162 4.482 4.320 -0.000 0.000 0.290 361 A C 0.357 177.874 177.584 -0.113 0.000 1.534 361 A CA 0.368 52.321 52.037 -0.141 0.000 1.137 361 A CB -0.625 18.309 19.000 -0.110 0.000 1.032 361 A HN 0.102 nan 8.150 nan 0.000 0.580 362 V N 0.000 119.846 119.914 -0.113 0.000 2.409 362 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 362 V CA 0.000 62.254 62.300 -0.077 0.000 1.235 362 V CB 0.000 31.791 31.823 -0.052 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556