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_B 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 -0.004 0.000 1.165 3 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 3 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 4 I N 1.619 122.189 120.570 0.000 0.000 2.371 4 I HA 0.179 4.346 4.170 -0.004 0.000 0.290 4 I C 0.710 176.830 176.117 0.005 0.000 1.028 4 I CA 0.158 61.460 61.300 0.004 0.000 1.345 4 I CB 1.181 39.186 38.000 0.009 0.000 1.407 4 I HN 0.735 nan 8.210 nan 0.000 0.501 5 E N 5.391 125.593 120.200 0.004 0.000 2.453 5 E HA 0.241 4.589 4.350 -0.004 0.000 0.211 5 E C 0.039 176.641 176.600 0.003 0.000 0.897 5 E CA 0.044 56.446 56.400 0.003 0.000 1.063 5 E CB 0.966 30.666 29.700 0.000 0.000 1.080 5 E HN 0.543 nan 8.360 nan 0.000 0.512 6 R N 0.668 121.171 120.500 0.004 0.000 2.673 6 R HA 0.544 4.881 4.340 -0.004 0.000 0.281 6 R C -1.360 174.947 176.300 0.010 0.000 0.991 6 R CA -0.582 55.521 56.100 0.004 0.000 0.896 6 R CB 2.921 33.219 30.300 -0.003 0.000 1.201 6 R HN -0.188 nan 8.270 nan 0.000 0.457 7 V N 2.944 122.865 119.914 0.013 0.000 2.509 7 V HA 0.394 4.511 4.120 -0.004 0.000 0.289 7 V C -0.541 175.565 176.094 0.020 0.000 1.026 7 V CA -0.735 61.579 62.300 0.024 0.000 0.872 7 V CB 1.708 33.549 31.823 0.029 0.000 1.017 7 V HN 0.612 nan 8.190 nan 0.000 0.436 8 R N 2.370 122.881 120.500 0.020 0.000 2.265 8 R HA 0.664 5.002 4.340 -0.004 0.000 0.328 8 R C -0.601 175.727 176.300 0.046 0.000 0.969 8 R CA -0.377 55.731 56.100 0.014 0.000 0.832 8 R CB 1.928 32.214 30.300 -0.024 0.000 1.139 8 R HN 0.645 nan 8.270 nan 0.000 0.457 9 T N 2.595 117.177 114.554 0.045 0.000 2.779 9 T HA 0.324 4.672 4.350 -0.004 0.000 0.280 9 T C -0.653 174.072 174.700 0.042 0.000 0.987 9 T CA -0.720 61.420 62.100 0.067 0.000 0.966 9 T CB 1.276 70.177 68.868 0.054 0.000 0.933 9 T HN 0.391 nan 8.240 nan 0.000 0.442 10 D N 2.169 122.611 120.400 0.070 0.000 2.671 10 D HA 0.433 5.070 4.640 -0.004 0.000 0.232 10 D C -1.110 175.104 176.300 -0.143 0.000 1.114 10 D CA -0.608 53.352 54.000 -0.067 0.000 0.858 10 D CB 2.967 43.759 40.800 -0.014 0.000 1.544 10 D HN 0.266 nan 8.370 nan 0.000 0.471 11 L N 2.265 123.286 121.223 -0.337 0.000 2.333 11 L HA 0.451 4.788 4.340 -0.004 0.000 0.280 11 L C -1.857 174.750 176.870 -0.439 0.000 1.004 11 L CA -0.409 54.295 54.840 -0.227 0.000 0.820 11 L CB 0.898 42.897 42.059 -0.100 0.000 1.247 11 L HN 0.265 nan 8.230 nan 0.000 0.416 12 Y N 3.916 124.227 120.300 0.018 0.000 2.425 12 Y HA 0.596 5.144 4.550 -0.004 0.000 0.344 12 Y C 0.071 175.942 175.900 -0.049 0.000 0.969 12 Y CA -0.957 57.119 58.100 -0.039 0.000 1.052 12 Y CB 1.716 40.108 38.460 -0.112 0.000 1.215 12 Y HN 0.308 nan 8.280 nan 0.000 0.451 13 R N 3.780 124.318 120.500 0.063 0.000 2.391 13 R HA 0.369 4.707 4.340 -0.004 0.000 0.310 13 R C -0.958 175.277 176.300 -0.108 0.000 1.174 13 R CA -0.257 55.829 56.100 -0.023 0.000 1.118 13 R CB -0.070 30.212 30.300 -0.029 0.000 1.134 13 R HN 0.727 nan 8.270 nan 0.000 0.524 14 I N 5.824 126.241 120.570 -0.254 0.000 2.379 14 I HA 0.120 4.287 4.170 -0.004 0.000 0.290 14 I C -1.633 174.243 176.117 -0.402 0.000 1.063 14 I CA -1.793 59.258 61.300 -0.416 0.000 1.351 14 I CB 1.191 38.732 38.000 -0.763 0.000 1.410 14 I HN 0.097 nan 8.210 nan 0.000 0.505 15 P HA 0.137 nan 4.420 nan 0.000 0.271 15 P C -0.993 176.228 177.300 -0.132 0.000 1.226 15 P CA -0.302 62.716 63.100 -0.137 0.000 0.765 15 P CB 1.134 32.794 31.700 -0.065 0.000 0.835 16 L N 7.095 128.258 121.223 -0.100 0.000 2.307 16 L HA 0.493 4.831 4.340 -0.004 0.000 0.284 16 L C -1.754 175.113 176.870 -0.006 0.000 1.023 16 L CA -1.803 53.014 54.840 -0.039 0.000 0.810 16 L CB 0.199 42.258 42.059 0.000 0.000 1.231 16 L HN 0.307 nan 8.230 nan 0.000 0.423 17 P HA 0.080 nan 4.420 nan 0.000 0.269 17 P C 0.088 177.396 177.300 0.014 0.000 1.217 17 P CA -0.158 62.949 63.100 0.012 0.000 0.783 17 P CB 0.402 32.114 31.700 0.020 0.000 0.898 18 T N 0.874 115.433 114.554 0.009 0.000 2.652 18 T HA 0.094 4.441 4.350 -0.004 0.000 0.319 18 T C 1.045 175.752 174.700 0.011 0.000 1.029 18 T CA 0.188 62.294 62.100 0.010 0.000 0.990 18 T CB 0.009 68.880 68.868 0.005 0.000 1.098 18 T HN 0.553 nan 8.240 nan 0.000 0.520 19 R N -1.525 118.981 120.500 0.011 0.000 3.769 19 R HA -0.151 4.186 4.340 -0.004 0.000 0.443 19 R C 0.019 176.328 176.300 0.015 0.000 0.647 19 R CA 1.026 57.131 56.100 0.009 0.000 1.563 19 R CB -2.074 28.227 30.300 0.001 0.000 2.174 19 R HN 0.527 nan 8.270 nan 0.000 0.403 20 L N 3.417 124.654 121.223 0.023 0.000 2.407 20 L HA 0.223 4.561 4.340 -0.004 0.000 0.282 20 L C 0.781 177.669 176.870 0.031 0.000 1.110 20 L CA 0.400 55.257 54.840 0.028 0.000 0.863 20 L CB 0.558 42.637 42.059 0.034 0.000 1.207 20 L HN 0.217 nan 8.230 nan 0.000 0.454 21 T N -0.955 113.617 114.554 0.029 0.000 2.894 21 T HA 0.685 5.032 4.350 -0.004 0.000 0.309 21 T C -0.988 173.734 174.700 0.037 0.000 1.208 21 T CA -0.961 61.161 62.100 0.036 0.000 1.016 21 T CB 2.803 71.688 68.868 0.029 0.000 1.192 21 T HN 0.515 nan 8.240 nan 0.000 0.491 22 D N -0.248 120.183 120.400 0.052 0.000 2.732 22 D HA 0.485 5.122 4.640 -0.004 0.000 0.292 22 D C 1.380 177.694 176.300 0.023 0.000 1.135 22 D CA -0.105 53.922 54.000 0.045 0.000 1.071 22 D CB 0.750 41.602 40.800 0.087 0.000 1.457 22 D HN 0.561 nan 8.370 nan 0.000 0.547 23 S N -1.625 114.064 115.700 -0.018 0.000 2.428 23 S HA -0.088 4.379 4.470 -0.004 0.000 0.230 23 S C 1.478 176.036 174.600 -0.071 0.000 1.014 23 S CA 1.804 59.969 58.200 -0.059 0.000 0.957 23 S CB -0.950 62.169 63.200 -0.136 0.000 0.784 23 S HN 0.758 nan 8.310 nan 0.000 0.499 24 T N -2.599 111.897 114.554 -0.095 0.000 2.989 24 T HA 0.294 4.641 4.350 -0.004 0.000 0.250 24 T C 1.293 175.869 174.700 -0.206 0.000 0.981 24 T CA 0.133 62.126 62.100 -0.178 0.000 0.980 24 T CB -0.621 68.076 68.868 -0.285 0.000 1.133 24 T HN 0.477 nan 8.240 nan 0.000 0.489 25 H N 1.806 120.871 119.070 -0.009 0.000 2.529 25 H HA 0.496 5.049 4.556 -0.004 0.000 0.277 25 H C 1.798 177.141 175.328 0.024 0.000 0.999 25 H CA 0.849 56.905 56.048 0.013 0.000 1.256 25 H CB -0.138 29.636 29.762 0.021 0.000 1.402 25 H HN 0.754 nan 8.280 nan 0.000 0.566 26 G N 0.116 108.979 108.800 0.105 0.000 2.496 26 G HA2 -0.123 3.834 3.960 -0.004 0.000 0.243 26 G HA3 -0.123 3.834 3.960 -0.004 0.000 0.243 26 G C 0.045 174.993 174.900 0.081 0.000 1.176 26 G CA -0.226 44.918 45.100 0.074 0.000 0.940 26 G HN 0.663 nan 8.290 nan 0.000 0.573 31 F N -0.828 119.151 119.950 0.048 0.000 2.403 31 F HA 0.757 5.282 4.527 -0.003 0.000 0.326 31 F C -0.129 175.719 175.800 0.079 0.000 1.081 31 F CA -0.910 57.137 58.000 0.077 0.000 1.041 31 F CB 0.992 40.102 39.000 0.183 0.000 1.234 31 F HN 0.225 nan 8.300 nan 0.000 0.503 32 E N 2.510 122.967 120.200 0.427 0.000 2.129 32 E HA 0.383 4.731 4.350 -0.004 0.000 0.268 32 E C -1.450 175.392 176.600 0.404 0.000 0.900 32 E CA -0.928 55.649 56.400 0.295 0.000 0.755 32 E CB 2.167 31.960 29.700 0.156 0.000 1.117 32 E HN 0.591 nan 8.360 nan 0.000 0.410 33 L N 4.470 125.935 121.223 0.403 0.000 2.260 33 L HA 0.306 4.644 4.340 -0.004 0.000 0.289 33 L C -1.160 175.906 176.870 0.327 0.000 1.057 33 L CA -0.301 54.769 54.840 0.384 0.000 0.811 33 L CB 0.410 42.652 42.059 0.306 0.000 1.184 33 L HN 0.455 nan 8.230 nan 0.000 0.429 34 I N 4.726 125.475 120.570 0.298 0.000 2.330 34 I HA 0.310 4.477 4.170 -0.004 0.000 0.286 34 I C 0.368 176.665 176.117 0.301 0.000 1.025 34 I CA -0.065 61.384 61.300 0.247 0.000 1.197 34 I CB 1.232 39.346 38.000 0.190 0.000 1.358 34 I HN 0.670 nan 8.210 nan 0.000 0.467 35 T N 3.313 118.067 114.554 0.333 0.000 2.907 35 T HA 0.797 5.145 4.350 -0.004 0.000 0.284 35 T C -0.300 174.585 174.700 0.309 0.000 1.004 35 T CA -0.721 61.608 62.100 0.383 0.000 1.063 35 T CB 1.598 70.766 68.868 0.501 0.000 0.992 35 T HN 0.156 nan 8.240 nan 0.000 0.483 36 V N 3.220 123.313 119.914 0.299 0.000 2.525 36 V HA 0.512 4.629 4.120 -0.004 0.000 0.299 36 V C -0.140 176.076 176.094 0.202 0.000 1.034 36 V CA -0.936 61.490 62.300 0.209 0.000 0.863 36 V CB 1.608 33.535 31.823 0.173 0.000 0.999 36 V HN 0.879 nan 8.190 nan 0.000 0.423 37 R N 4.781 125.358 120.500 0.130 0.000 2.387 37 R HA 0.734 5.072 4.340 -0.004 0.000 0.314 37 R C -1.136 175.197 176.300 0.056 0.000 0.958 37 R CA -0.497 55.655 56.100 0.086 0.000 0.846 37 R CB 2.094 32.382 30.300 -0.019 0.000 1.147 37 R HN 0.606 nan 8.270 nan 0.000 0.447 38 I N 1.579 122.186 120.570 0.061 0.000 2.433 38 I HA 0.291 4.459 4.170 -0.004 0.000 0.292 38 I C -0.176 175.955 176.117 0.023 0.000 1.001 38 I CA -0.546 60.779 61.300 0.041 0.000 1.119 38 I CB 2.061 40.092 38.000 0.050 0.000 1.289 38 I HN 0.507 nan 8.210 nan 0.000 0.438 39 E N 5.024 125.230 120.200 0.011 0.000 2.210 39 E HA 0.310 4.658 4.350 -0.004 0.000 0.266 39 E C -1.580 175.021 176.600 0.001 0.000 0.883 39 E CA -0.684 55.718 56.400 0.003 0.000 0.761 39 E CB 1.877 31.575 29.700 -0.003 0.000 1.156 39 E HN 0.686 nan 8.360 nan 0.000 0.412 40 D N 1.537 121.935 120.400 -0.003 0.000 2.494 40 D HA 0.221 4.859 4.640 -0.004 0.000 0.259 40 D C 0.585 176.882 176.300 -0.006 0.000 1.109 40 D CA -0.540 53.456 54.000 -0.005 0.000 1.040 40 D CB 1.001 41.795 40.800 -0.010 0.000 1.175 40 D HN 0.227 nan 8.370 nan 0.000 0.584 41 S N -0.616 115.080 115.700 -0.006 0.000 2.399 41 S HA -0.216 4.251 4.470 -0.004 0.000 0.235 41 S C 0.993 175.589 174.600 -0.007 0.000 1.063 41 S CA 1.730 59.926 58.200 -0.006 0.000 1.070 41 S CB -0.558 62.638 63.200 -0.006 0.000 0.904 41 S HN 0.588 nan 8.310 nan 0.000 0.456 42 D N 0.004 120.399 120.400 -0.009 0.000 2.363 42 D HA 0.160 4.798 4.640 -0.004 0.000 0.226 42 D C 1.509 177.804 176.300 -0.008 0.000 1.020 42 D CA 0.868 54.863 54.000 -0.009 0.000 0.892 42 D CB -0.038 40.755 40.800 -0.012 0.000 0.900 42 D HN 0.566 nan 8.370 nan 0.000 0.531 43 G N 0.871 109.666 108.800 -0.007 0.000 2.175 43 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.244 43 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.244 43 G C 0.519 175.415 174.900 -0.006 0.000 0.982 43 G CA 0.133 45.230 45.100 -0.006 0.000 0.641 43 G HN 0.620 nan 8.290 nan 0.000 0.527 44 A N -0.117 122.699 122.820 -0.008 0.000 2.371 44 A HA 0.747 5.065 4.320 -0.004 0.000 0.257 44 A C 0.497 178.079 177.584 -0.003 0.000 1.089 44 A CA 1.102 53.135 52.037 -0.008 0.000 0.794 44 A CB 0.663 19.654 19.000 -0.015 0.000 1.029 44 A HN 0.742 nan 8.150 nan 0.000 0.488 45 T N 0.815 115.371 114.554 0.003 0.000 2.863 45 T HA 0.635 4.983 4.350 -0.004 0.000 0.285 45 T C 0.197 174.912 174.700 0.025 0.000 1.009 45 T CA 0.107 62.215 62.100 0.013 0.000 0.989 45 T CB 1.780 70.655 68.868 0.012 0.000 1.004 45 T HN 1.034 nan 8.240 nan 0.000 0.455 46 G N 1.660 110.485 108.800 0.041 0.000 2.415 46 G HA2 0.609 4.566 3.960 -0.004 0.000 0.327 46 G HA3 0.609 4.566 3.960 -0.004 0.000 0.327 46 G C -1.303 173.681 174.900 0.140 0.000 1.182 46 G CA -0.491 44.643 45.100 0.057 0.000 0.924 46 G HN 0.608 nan 8.290 nan 0.000 0.470 47 L N 2.517 123.872 121.223 0.220 0.000 2.282 47 L HA 0.859 5.196 4.340 -0.004 0.000 0.288 47 L C 0.343 177.513 176.870 0.500 0.000 1.033 47 L CA -0.293 54.781 54.840 0.389 0.000 0.807 47 L CB 1.469 43.831 42.059 0.506 0.000 1.209 47 L HN 0.632 nan 8.230 nan 0.000 0.423 48 G N 3.758 112.799 108.800 0.402 0.000 2.612 48 G HA2 0.656 4.614 3.960 -0.004 0.000 0.298 48 G HA3 0.656 4.614 3.960 -0.004 0.000 0.298 48 G C -2.082 173.034 174.900 0.359 0.000 1.336 48 G CA -0.385 44.899 45.100 0.306 0.000 0.953 48 G HN 0.792 nan 8.290 nan 0.000 0.482 49 Y N -1.893 118.493 120.300 0.143 0.000 2.641 49 Y HA 0.835 5.382 4.550 -0.004 0.000 0.333 49 Y C -0.478 175.491 175.900 0.115 0.000 1.174 49 Y CA -1.025 57.153 58.100 0.130 0.000 1.057 49 Y CB 1.437 39.963 38.460 0.110 0.000 1.322 49 Y HN 0.789 nan 8.280 nan 0.000 0.457 50 T N 0.514 115.291 114.554 0.371 0.000 2.669 50 T HA 0.797 5.145 4.350 -0.004 0.000 0.283 50 T C -1.972 173.028 174.700 0.501 0.000 1.019 50 T CA -0.346 61.971 62.100 0.363 0.000 1.039 50 T CB 1.457 70.461 68.868 0.227 0.000 1.374 50 T HN 1.207 nan 8.240 nan 0.000 0.523 51 Y N -1.326 119.034 120.300 0.100 0.000 2.741 51 Y HA 0.656 5.204 4.550 -0.004 0.000 0.339 51 Y C -0.941 175.000 175.900 0.068 0.000 1.226 51 Y CA -1.036 57.117 58.100 0.088 0.000 1.072 51 Y CB 0.980 39.407 38.460 -0.056 0.000 1.331 51 Y HN 0.821 nan 8.280 nan 0.000 0.453 52 T N -0.965 113.529 114.554 -0.101 0.000 2.883 52 T HA 0.719 5.066 4.350 -0.004 0.000 0.296 52 T C -1.677 173.009 174.700 -0.024 0.000 1.117 52 T CA -0.944 61.051 62.100 -0.175 0.000 1.006 52 T CB 1.666 70.542 68.868 0.014 0.000 1.191 52 T HN 0.722 nan 8.240 nan 0.000 0.508 53 V N 3.455 123.346 119.914 -0.039 0.000 2.347 53 V HA 0.416 4.533 4.120 -0.004 0.000 0.280 53 V C 0.569 176.700 176.094 0.060 0.000 1.021 53 V CA -0.400 61.933 62.300 0.054 0.000 0.847 53 V CB 0.304 32.118 31.823 -0.015 0.000 0.990 53 V HN 1.074 nan 8.190 nan 0.000 0.444 54 N N 2.552 121.263 118.700 0.018 0.000 1.710 54 N HA -0.214 4.524 4.740 -0.004 0.000 0.213 54 N C 0.190 175.419 175.510 -0.469 0.000 1.023 54 N CA 2.340 55.290 53.050 -0.167 0.000 4.075 54 N CB -0.709 37.780 38.487 0.004 0.000 0.686 54 N HN 0.876 nan 8.380 nan 0.000 0.276 55 H N -2.117 117.000 119.070 0.078 0.000 2.941 55 H HA 0.595 5.148 4.556 -0.004 0.000 0.344 55 H C 1.265 176.651 175.328 0.097 0.000 1.235 55 H CA 0.165 56.255 56.048 0.070 0.000 1.149 55 H CB 1.427 31.223 29.762 0.056 0.000 1.885 55 H HN 0.409 nan 8.280 nan 0.000 0.558 56 G N -0.750 108.169 108.800 0.197 0.000 2.225 56 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.254 56 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.254 56 G C 1.401 176.361 174.900 0.101 0.000 0.988 56 G CA 0.728 45.887 45.100 0.098 0.000 0.625 56 G HN 1.022 nan 8.290 nan 0.000 0.527 57 G N 1.085 109.947 108.800 0.103 0.000 2.480 57 G HA2 0.138 4.095 3.960 -0.004 0.000 0.216 57 G HA3 0.138 4.095 3.960 -0.004 0.000 0.216 57 G C 2.089 177.025 174.900 0.059 0.000 1.200 57 G CA 3.106 48.262 45.100 0.094 0.000 0.782 57 G HN 1.662 nan 8.290 nan 0.000 0.554 58 A N 0.987 123.827 122.820 0.033 0.000 1.986 58 A HA 0.144 4.461 4.320 -0.004 0.000 0.220 58 A C 2.779 180.364 177.584 0.002 0.000 1.171 58 A CA 2.551 54.595 52.037 0.012 0.000 0.640 58 A CB -0.714 18.288 19.000 0.004 0.000 0.811 58 A HN 0.916 nan 8.150 nan 0.000 0.451 59 A N -0.775 122.036 122.820 -0.016 0.000 1.929 59 A HA 0.100 4.418 4.320 -0.004 0.000 0.216 59 A C 2.209 179.789 177.584 -0.006 0.000 1.176 59 A CA 1.516 53.526 52.037 -0.046 0.000 0.628 59 A CB -0.779 18.133 19.000 -0.148 0.000 0.816 59 A HN 0.371 nan 8.150 nan 0.000 0.444 60 V N 0.078 120.016 119.914 0.040 0.000 2.261 60 V HA -0.269 3.849 4.120 -0.004 0.000 0.246 60 V C 3.076 179.204 176.094 0.057 0.000 1.047 60 V CA 2.011 64.356 62.300 0.075 0.000 1.015 60 V CB -1.346 30.546 31.823 0.114 0.000 0.642 60 V HN 0.595 nan 8.190 nan 0.000 0.446 61 A N -0.759 122.093 122.820 0.054 0.000 1.908 61 A HA -0.149 4.169 4.320 -0.004 0.000 0.218 61 A C 1.705 179.306 177.584 0.028 0.000 1.181 61 A CA 1.963 54.027 52.037 0.045 0.000 0.627 61 A CB -0.806 18.212 19.000 0.031 0.000 0.818 61 A HN 0.532 nan 8.150 nan 0.000 0.445 65 D N 0.725 121.142 120.400 0.028 0.000 2.133 65 D HA -0.172 4.465 4.640 -0.004 0.000 0.195 65 D C 1.932 178.241 176.300 0.016 0.000 0.997 65 D CA 1.809 55.822 54.000 0.021 0.000 0.840 65 D CB 0.219 41.028 40.800 0.016 0.000 0.947 65 D HN 0.328 nan 8.370 nan 0.000 0.452 66 K N -0.249 120.159 120.400 0.013 0.000 2.214 66 K HA 0.069 4.387 4.320 -0.004 0.000 0.201 66 K C 1.470 178.077 176.600 0.012 0.000 1.049 66 K CA 0.591 56.884 56.287 0.010 0.000 0.978 66 K CB 0.080 32.584 32.500 0.007 0.000 0.842 66 K HN 0.243 nan 8.250 nan 0.000 0.474 67 D N 0.845 121.253 120.400 0.013 0.000 2.201 67 D HA 0.043 4.681 4.640 -0.004 0.000 0.209 67 D C 2.048 178.359 176.300 0.018 0.000 0.961 67 D CA 0.629 54.638 54.000 0.015 0.000 0.861 67 D CB 0.414 41.220 40.800 0.011 0.000 0.997 67 D HN 0.041 nan 8.370 nan 0.000 0.486 68 L N 0.661 121.894 121.223 0.017 0.000 2.202 68 L HA 0.095 4.432 4.340 -0.004 0.000 0.205 68 L C 2.593 179.478 176.870 0.025 0.000 1.083 68 L CA 0.141 54.993 54.840 0.020 0.000 0.790 68 L CB -0.246 41.822 42.059 0.015 0.000 0.942 68 L HN -0.100 nan 8.230 nan 0.000 0.452 69 R N 1.180 121.695 120.500 0.024 0.000 2.174 69 R HA -0.207 4.130 4.340 -0.004 0.000 0.253 69 R C 1.978 178.292 176.300 0.023 0.000 1.165 69 R CA 1.793 57.907 56.100 0.024 0.000 0.984 69 R CB -0.511 29.801 30.300 0.020 0.000 0.873 69 R HN 0.382 nan 8.270 nan 0.000 0.456 70 G N -0.822 107.992 108.800 0.023 0.000 2.559 70 G HA2 -0.185 3.773 3.960 -0.004 0.000 0.216 70 G HA3 -0.185 3.773 3.960 -0.004 0.000 0.216 70 G C 1.106 176.024 174.900 0.030 0.000 1.126 70 G CA 0.704 45.818 45.100 0.024 0.000 0.778 70 G HN 0.435 nan 8.290 nan 0.000 0.543 71 C N -0.316 119.004 119.300 0.034 0.000 2.926 71 C HA 0.461 4.918 4.460 -0.004 0.000 0.272 71 C C 2.341 177.354 174.990 0.039 0.000 1.249 71 C CA -0.286 58.757 59.018 0.042 0.000 1.691 71 C CB -0.660 27.111 27.740 0.051 0.000 1.983 71 C HN 0.391 nan 8.230 nan 0.000 0.615 72 L N -0.311 120.931 121.223 0.032 0.000 2.276 72 L HA 0.230 4.567 4.340 -0.004 0.000 0.194 72 L C 0.648 177.532 176.870 0.023 0.000 1.099 72 L CA 0.330 55.188 54.840 0.030 0.000 0.800 72 L CB -0.621 41.456 42.059 0.031 0.000 0.994 72 L HN 0.072 nan 8.230 nan 0.000 0.475 73 L N 1.723 122.958 121.223 0.020 0.000 2.667 73 L HA -0.034 4.303 4.340 -0.004 0.000 0.278 73 L C 1.213 178.091 176.870 0.014 0.000 1.217 73 L CA 0.963 55.812 54.840 0.015 0.000 0.935 73 L CB -0.255 41.813 42.059 0.014 0.000 1.193 73 L HN 0.595 nan 8.230 nan 0.000 0.493 74 G N 2.172 110.979 108.800 0.011 0.000 2.199 74 G HA2 -0.242 3.716 3.960 -0.004 0.000 0.254 74 G HA3 -0.242 3.716 3.960 -0.004 0.000 0.254 74 G C 0.317 175.223 174.900 0.011 0.000 0.982 74 G CA -0.014 45.092 45.100 0.010 0.000 0.632 74 G HN 0.960 nan 8.290 nan 0.000 0.529 75 A N -0.009 122.819 122.820 0.014 0.000 2.293 75 A HA 0.578 4.896 4.320 -0.004 0.000 0.302 75 A C 0.159 177.748 177.584 0.007 0.000 1.119 75 A CA 0.212 52.258 52.037 0.015 0.000 0.823 75 A CB 0.608 19.622 19.000 0.024 0.000 1.097 75 A HN 0.306 nan 8.150 nan 0.000 0.491 76 D N 2.033 122.436 120.400 0.005 0.000 2.342 76 D HA 0.292 4.930 4.640 -0.004 0.000 0.260 76 D C 1.245 177.536 176.300 -0.014 0.000 1.278 76 D CA 0.698 54.695 54.000 -0.005 0.000 0.910 76 D CB 0.986 41.783 40.800 -0.005 0.000 1.079 76 D HN 0.501 nan 8.370 nan 0.000 0.496 77 A N 4.648 127.456 122.820 -0.021 0.000 2.178 77 A HA -0.138 4.180 4.320 -0.004 0.000 0.218 77 A C 1.762 179.304 177.584 -0.071 0.000 1.157 77 A CA 0.849 52.865 52.037 -0.036 0.000 0.689 77 A CB -0.089 18.893 19.000 -0.030 0.000 0.787 77 A HN 0.534 nan 8.150 nan 0.000 0.465 78 E N -0.059 120.102 120.200 -0.066 0.000 2.481 78 E HA -0.042 4.305 4.350 -0.004 0.000 0.195 78 E C 0.377 176.916 176.600 -0.101 0.000 1.047 78 E CA 0.415 56.760 56.400 -0.092 0.000 0.867 78 E CB 0.018 29.680 29.700 -0.064 0.000 0.858 78 E HN 0.755 nan 8.360 nan 0.000 0.513 79 Q N 0.645 120.406 119.800 -0.066 0.000 3.035 79 Q HA 0.251 4.589 4.340 -0.004 0.000 0.354 79 Q C 1.292 177.270 176.000 -0.036 0.000 1.247 79 Q CA -0.282 55.496 55.803 -0.042 0.000 1.068 79 Q CB 0.360 29.097 28.738 -0.003 0.000 1.424 79 Q HN 0.207 nan 8.270 nan 0.000 0.486 80 I N 0.048 120.545 120.570 -0.122 0.000 2.113 80 I HA -0.371 3.796 4.170 -0.004 0.000 0.242 80 I C 2.260 178.421 176.117 0.074 0.000 1.064 80 I CA 1.414 62.647 61.300 -0.111 0.000 1.320 80 I CB -0.105 37.634 38.000 -0.434 0.000 1.028 80 I HN 0.442 nan 8.210 nan 0.000 0.406 81 E N 1.410 121.650 120.200 0.067 0.000 2.085 81 E HA -0.270 4.078 4.350 -0.004 0.000 0.194 81 E C 2.081 178.802 176.600 0.202 0.000 0.994 81 E CA 1.659 58.145 56.400 0.144 0.000 0.801 81 E CB -0.168 29.579 29.700 0.079 0.000 0.743 81 E HN 0.318 nan 8.360 nan 0.000 0.453 82 K N -0.078 120.406 120.400 0.140 0.000 2.026 82 K HA -0.110 4.207 4.320 -0.004 0.000 0.208 82 K C 2.179 178.889 176.600 0.185 0.000 1.048 82 K CA 1.580 57.956 56.287 0.148 0.000 0.929 82 K CB -0.246 32.309 32.500 0.091 0.000 0.713 82 K HN 0.185 nan 8.250 nan 0.000 0.439 83 I N -0.305 120.358 120.570 0.156 0.000 2.226 83 I HA -0.265 3.903 4.170 -0.004 0.000 0.245 83 I C 2.193 178.432 176.117 0.205 0.000 1.100 83 I CA 1.246 62.633 61.300 0.146 0.000 1.374 83 I CB -0.326 37.732 38.000 0.097 0.000 1.057 83 I HN 0.405 nan 8.210 nan 0.000 0.413 84 W N 1.655 123.020 121.300 0.108 0.000 2.333 84 W HA -0.273 4.385 4.660 -0.004 0.000 0.316 84 W C 2.756 179.389 176.519 0.190 0.000 1.215 84 W CA 1.498 58.925 57.345 0.138 0.000 1.278 84 W CB -0.087 29.441 29.460 0.113 0.000 1.154 84 W HN 0.072 nan 8.180 nan 0.000 0.486 85 Q N 0.317 120.494 119.800 0.629 0.000 2.124 85 Q HA -0.110 4.227 4.340 -0.004 0.000 0.202 85 Q C 1.631 177.949 176.000 0.530 0.000 0.977 85 Q CA 1.485 57.660 55.803 0.621 0.000 0.850 85 Q CB -1.342 27.711 28.738 0.525 0.000 0.901 85 Q HN 0.378 nan 8.270 nan 0.000 0.429 89 W N 2.190 123.586 121.300 0.160 0.000 2.476 89 W HA 0.161 4.819 4.660 -0.005 0.000 0.281 89 W C 2.529 179.065 176.519 0.028 0.000 1.230 89 W CA 1.303 58.685 57.345 0.063 0.000 1.287 89 W CB -0.532 28.996 29.460 0.113 0.000 1.108 89 W HN -0.258 nan 8.180 nan 0.000 0.567 90 R N 0.353 120.978 120.500 0.208 0.000 2.092 90 R HA -0.065 4.273 4.340 -0.004 0.000 0.231 90 R C 1.224 177.566 176.300 0.070 0.000 1.119 90 R CA 0.953 57.132 56.100 0.131 0.000 0.970 90 R CB -0.432 29.921 30.300 0.088 0.000 0.864 90 R HN 0.209 nan 8.270 nan 0.000 0.440 91 L N 0.206 121.419 121.223 -0.017 0.000 2.848 91 L HA 0.082 4.420 4.340 -0.004 0.000 0.240 91 L C 1.511 178.271 176.870 -0.184 0.000 1.232 91 L CA -0.275 54.520 54.840 -0.076 0.000 1.031 91 L CB 0.058 42.051 42.059 -0.110 0.000 1.338 91 L HN 0.275 nan 8.230 nan 0.000 0.509 92 H N 0.106 119.033 119.070 -0.238 0.000 2.372 92 H HA -0.098 4.455 4.556 -0.005 0.000 0.301 92 H C 0.161 175.376 175.328 -0.188 0.000 1.065 92 H CA 0.523 56.344 56.048 -0.377 0.000 1.364 92 H CB 0.269 29.823 29.762 -0.345 0.000 1.406 92 H HN 0.230 nan 8.280 nan 0.000 0.521 93 Y N 1.073 121.408 120.300 0.059 0.000 2.650 93 Y HA 0.192 4.740 4.550 -0.003 0.000 0.331 93 Y C 1.089 176.953 175.900 -0.060 0.000 1.165 93 Y CA 0.994 59.116 58.100 0.037 0.000 1.473 93 Y CB -0.054 38.439 38.460 0.055 0.000 1.224 93 Y HN 0.432 nan 8.280 nan 0.000 0.533 94 A N 3.107 125.534 122.820 -0.655 0.000 3.413 94 A HA -0.282 4.035 4.320 -0.004 0.000 0.268 94 A C 1.267 178.686 177.584 -0.274 0.000 1.128 94 A CA 1.698 53.491 52.037 -0.406 0.000 1.062 94 A CB -2.166 16.710 19.000 -0.206 0.000 1.121 94 A HN 1.229 nan 8.150 nan 0.000 0.895 95 G N -2.124 106.471 108.800 -0.341 0.000 2.968 95 G HA2 0.457 4.414 3.960 -0.004 0.000 0.206 95 G HA3 0.457 4.414 3.960 -0.004 0.000 0.206 95 G C 0.494 175.101 174.900 -0.488 0.000 2.051 95 G CA 0.442 45.331 45.100 -0.351 0.000 0.773 95 G HN 1.409 nan 8.290 nan 0.000 0.741 96 R N 0.307 120.318 120.500 -0.814 0.000 3.188 96 R HA -0.053 4.285 4.340 -0.004 0.000 0.247 96 R C 0.347 176.475 176.300 -0.287 0.000 0.918 96 R CA 0.813 56.375 56.100 -0.898 0.000 0.629 96 R CB -1.620 28.137 30.300 -0.906 0.000 1.087 96 R HN 2.145 nan 8.270 nan 0.000 0.462 97 G N -1.490 107.219 108.800 -0.152 0.000 2.316 97 G HA2 0.395 4.353 3.960 -0.004 0.000 0.349 97 G HA3 0.395 4.353 3.960 -0.004 0.000 0.349 97 G C 0.318 175.222 174.900 0.007 0.000 1.274 97 G CA -0.014 45.137 45.100 0.084 0.000 1.018 97 G HN 1.391 nan 8.290 nan 0.000 0.486 98 G N -1.557 107.271 108.800 0.046 0.000 2.752 98 G HA2 0.013 3.971 3.960 -0.004 0.000 0.234 98 G HA3 0.013 3.971 3.960 -0.004 0.000 0.234 98 G C 0.652 175.456 174.900 -0.160 0.000 1.367 98 G CA 1.113 46.188 45.100 -0.041 0.000 0.879 98 G HN 2.115 nan 8.290 nan 0.000 0.563 99 H N -0.163 118.825 119.070 -0.136 0.000 2.400 99 H HA -0.039 4.515 4.556 -0.004 0.000 0.295 99 H C 3.000 178.272 175.328 -0.094 0.000 1.118 99 H CA 3.406 59.381 56.048 -0.122 0.000 1.256 99 H CB -0.447 29.272 29.762 -0.070 0.000 1.365 99 H HN 0.952 nan 8.280 nan 0.000 0.502 100 A N 0.190 123.025 122.820 0.025 0.000 2.032 100 A HA -0.233 4.085 4.320 -0.004 0.000 0.221 100 A C 2.496 180.067 177.584 -0.021 0.000 1.165 100 A CA 2.123 54.147 52.037 -0.021 0.000 0.645 100 A CB -1.012 17.937 19.000 -0.085 0.000 0.807 100 A HN 0.653 nan 8.150 nan 0.000 0.453 101 T N -4.078 110.471 114.554 -0.007 0.000 2.985 101 T HA -0.012 4.336 4.350 -0.004 0.000 0.266 101 T C 1.931 176.653 174.700 0.038 0.000 1.076 101 T CA 1.559 63.699 62.100 0.066 0.000 1.135 101 T CB -0.289 68.680 68.868 0.169 0.000 0.890 101 T HN 0.233 nan 8.240 nan 0.000 0.480 102 S N 1.305 116.990 115.700 -0.026 0.000 2.387 102 S HA 0.226 4.694 4.470 -0.004 0.000 0.226 102 S C 2.559 177.188 174.600 0.048 0.000 1.026 102 S CA 0.821 59.021 58.200 0.001 0.000 0.972 102 S CB -0.686 62.482 63.200 -0.052 0.000 0.814 102 S HN 0.762 nan 8.310 nan 0.000 0.477 103 A N 1.542 124.385 122.820 0.038 0.000 1.877 103 A HA -0.035 4.283 4.320 -0.004 0.000 0.216 103 A C 2.029 179.634 177.584 0.034 0.000 1.186 103 A CA 1.187 53.252 52.037 0.046 0.000 0.620 103 A CB -0.728 18.290 19.000 0.029 0.000 0.822 103 A HN 0.484 nan 8.150 nan 0.000 0.443 104 I N 0.016 120.583 120.570 -0.005 0.000 2.226 104 I HA -0.247 3.920 4.170 -0.004 0.000 0.245 104 I C 2.660 178.797 176.117 0.033 0.000 1.100 104 I CA 1.482 62.745 61.300 -0.061 0.000 1.374 104 I CB -0.281 37.596 38.000 -0.206 0.000 1.057 104 I HN 0.247 nan 8.210 nan 0.000 0.413 105 S N 0.842 116.599 115.700 0.095 0.000 2.368 105 S HA -0.190 4.278 4.470 -0.004 0.000 0.225 105 S C 2.295 176.967 174.600 0.121 0.000 1.030 105 S CA 1.315 59.603 58.200 0.147 0.000 0.999 105 S CB -0.441 62.833 63.200 0.123 0.000 0.844 105 S HN 0.555 nan 8.310 nan 0.000 0.459 106 A N 1.318 124.201 122.820 0.106 0.000 1.883 106 A HA -0.095 4.223 4.320 -0.004 0.000 0.217 106 A C 2.376 180.047 177.584 0.145 0.000 1.186 106 A CA 1.839 53.949 52.037 0.122 0.000 0.624 106 A CB -1.025 18.061 19.000 0.143 0.000 0.822 106 A HN 0.351 nan 8.150 nan 0.000 0.444 107 V N 0.290 120.280 119.914 0.127 0.000 2.307 107 V HA -0.260 3.857 4.120 -0.004 0.000 0.245 107 V C 2.324 178.523 176.094 0.175 0.000 1.045 107 V CA 2.473 64.849 62.300 0.127 0.000 1.024 107 V CB -0.931 30.939 31.823 0.079 0.000 0.651 107 V HN 0.741 nan 8.190 nan 0.000 0.449 108 D N 0.204 120.736 120.400 0.220 0.000 2.116 108 D HA -0.204 4.433 4.640 -0.004 0.000 0.193 108 D C 1.960 178.541 176.300 0.469 0.000 0.998 108 D CA 1.788 56.009 54.000 0.369 0.000 0.836 108 D CB -0.196 40.911 40.800 0.511 0.000 0.951 108 D HN 0.442 nan 8.370 nan 0.000 0.449 109 I N 0.304 121.092 120.570 0.363 0.000 2.264 109 I HA -0.264 3.903 4.170 -0.004 0.000 0.248 109 I C 2.423 178.802 176.117 0.437 0.000 1.111 109 I CA 1.099 62.636 61.300 0.395 0.000 1.382 109 I CB -0.393 37.663 38.000 0.093 0.000 1.060 109 I HN 0.095 nan 8.210 nan 0.000 0.418 110 A N 0.729 123.730 122.820 0.303 0.000 1.968 110 A HA -0.056 4.262 4.320 -0.004 0.000 0.217 110 A C 2.288 179.978 177.584 0.177 0.000 1.169 110 A CA 0.990 53.174 52.037 0.246 0.000 0.638 110 A CB -0.571 18.550 19.000 0.201 0.000 0.812 110 A HN 0.367 nan 8.150 nan 0.000 0.446 111 L N -2.719 118.602 121.223 0.163 0.000 2.093 111 L HA -0.174 4.164 4.340 -0.004 0.000 0.208 111 L C 2.504 179.360 176.870 -0.023 0.000 1.085 111 L CA 1.023 55.882 54.840 0.031 0.000 0.755 111 L CB -0.395 41.645 42.059 -0.031 0.000 0.904 111 L HN 0.605 nan 8.230 nan 0.000 0.435 112 W N 0.475 121.872 121.300 0.161 0.000 2.409 112 W HA -0.190 4.468 4.660 -0.004 0.000 0.299 112 W C 2.383 178.882 176.519 -0.034 0.000 1.203 112 W CA 1.168 58.584 57.345 0.119 0.000 1.298 112 W CB -0.194 29.434 29.460 0.280 0.000 1.127 112 W HN 0.193 nan 8.180 nan 0.000 0.528 113 D N 0.200 120.706 120.400 0.177 0.000 2.123 113 D HA -0.211 4.427 4.640 -0.004 0.000 0.196 113 D C 2.018 178.257 176.300 -0.102 0.000 0.992 113 D CA 1.312 55.235 54.000 -0.128 0.000 0.833 113 D CB -0.309 40.306 40.800 -0.308 0.000 0.954 113 D HN 0.016 nan 8.370 nan 0.000 0.455 114 L N 0.748 121.951 121.223 -0.034 0.000 2.093 114 L HA -0.032 4.305 4.340 -0.004 0.000 0.208 114 L C 2.092 178.927 176.870 -0.059 0.000 1.085 114 L CA 1.753 56.567 54.840 -0.042 0.000 0.755 114 L CB -0.607 41.438 42.059 -0.024 0.000 0.904 114 L HN -0.055 nan 8.230 nan 0.000 0.435 115 K N -1.055 119.305 120.400 -0.067 0.000 2.211 115 K HA -0.076 4.242 4.320 -0.004 0.000 0.203 115 K C 1.890 178.453 176.600 -0.062 0.000 1.050 115 K CA 1.082 57.321 56.287 -0.080 0.000 0.945 115 K CB -0.335 32.080 32.500 -0.141 0.000 0.732 115 K HN 0.500 nan 8.250 nan 0.000 0.451 116 G N 1.173 109.931 108.800 -0.071 0.000 2.395 116 G HA2 -0.160 3.798 3.960 -0.004 0.000 0.214 116 G HA3 -0.160 3.798 3.960 -0.004 0.000 0.214 116 G C 1.471 176.303 174.900 -0.114 0.000 1.177 116 G CA 0.418 45.443 45.100 -0.125 0.000 0.794 116 G HN 0.192 nan 8.290 nan 0.000 0.532 117 I N 0.386 120.894 120.570 -0.104 0.000 2.151 117 I HA -0.225 3.943 4.170 -0.004 0.000 0.243 117 I C 3.054 179.135 176.117 -0.061 0.000 1.080 117 I CA 1.167 62.420 61.300 -0.078 0.000 1.339 117 I CB -0.174 37.788 38.000 -0.064 0.000 1.039 117 I HN 0.107 nan 8.210 nan 0.000 0.409 118 R N 0.512 120.977 120.500 -0.058 0.000 2.096 118 R HA -0.086 4.252 4.340 -0.004 0.000 0.235 118 R C 2.140 178.409 176.300 -0.051 0.000 1.127 118 R CA 1.413 57.484 56.100 -0.049 0.000 0.968 118 R CB -0.335 29.937 30.300 -0.048 0.000 0.861 118 R HN 0.350 nan 8.270 nan 0.000 0.440 119 A N 0.628 123.411 122.820 -0.062 0.000 2.251 119 A HA 0.028 4.346 4.320 -0.004 0.000 0.209 119 A C 0.378 177.918 177.584 -0.073 0.000 1.187 119 A CA -0.045 51.953 52.037 -0.065 0.000 0.823 119 A CB -0.069 18.888 19.000 -0.071 0.000 0.846 119 A HN 0.297 nan 8.150 nan 0.000 0.486 120 R N -0.961 119.495 120.500 -0.072 0.000 3.525 120 R HA -0.138 4.199 4.340 -0.004 0.000 0.276 120 R C -0.080 176.167 176.300 -0.090 0.000 1.116 120 R CA 1.007 57.066 56.100 -0.068 0.000 0.745 120 R CB -2.746 27.523 30.300 -0.052 0.000 1.185 120 R HN 0.458 nan 8.270 nan 0.000 0.454 121 T N -0.414 114.065 114.554 -0.124 0.000 2.916 121 T HA 0.506 4.853 4.350 -0.004 0.000 0.305 121 T C -2.685 171.882 174.700 -0.221 0.000 1.119 121 T CA -2.068 59.928 62.100 -0.172 0.000 1.008 121 T CB 1.833 70.577 68.868 -0.206 0.000 1.129 121 T HN -0.096 nan 8.240 nan 0.000 0.480 122 P HA 0.169 nan 4.420 nan 0.000 0.269 122 P C 1.148 178.193 177.300 -0.425 0.000 1.215 122 P CA -0.254 62.719 63.100 -0.212 0.000 0.780 122 P CB 0.786 32.504 31.700 0.029 0.000 0.898 123 L N 1.442 122.307 121.223 -0.598 0.000 2.083 123 L HA -0.135 4.203 4.340 -0.004 0.000 0.209 123 L C 2.628 178.981 176.870 -0.861 0.000 1.083 123 L CA 1.447 55.720 54.840 -0.946 0.000 0.752 123 L CB -0.934 40.372 42.059 -1.254 0.000 0.899 123 L HN 0.598 nan 8.230 nan 0.000 0.433 124 W N 0.981 122.120 121.300 -0.269 0.000 2.350 124 W HA -0.177 4.480 4.660 -0.005 0.000 0.289 124 W C 1.709 178.196 176.519 -0.053 0.000 1.215 124 W CA 0.790 58.115 57.345 -0.033 0.000 1.236 124 W CB -0.746 28.795 29.460 0.134 0.000 1.130 124 W HN 0.123 nan 8.180 nan 0.000 0.541 125 K N 0.446 120.342 120.400 -0.839 0.000 2.137 125 K HA -0.075 4.243 4.320 -0.004 0.000 0.202 125 K C 2.171 178.537 176.600 -0.389 0.000 1.052 125 K CA 0.901 56.701 56.287 -0.812 0.000 0.961 125 K CB -0.400 31.490 32.500 -1.016 0.000 0.741 125 K HN 0.003 nan 8.250 nan 0.000 0.452 126 L N 0.462 121.438 121.223 -0.412 0.000 2.201 126 L HA -0.081 4.257 4.340 -0.004 0.000 0.212 126 L C 1.479 178.314 176.870 -0.058 0.000 1.105 126 L CA 1.535 56.222 54.840 -0.254 0.000 0.775 126 L CB -0.177 41.690 42.059 -0.319 0.000 0.913 126 L HN 0.024 nan 8.230 nan 0.000 0.440 127 F N -0.872 119.008 119.950 -0.118 0.000 2.615 127 F HA 0.310 4.836 4.527 -0.003 0.000 0.297 127 F C 1.978 177.757 175.800 -0.035 0.000 1.124 127 F CA 0.350 58.283 58.000 -0.111 0.000 1.451 127 F CB -0.340 38.569 39.000 -0.151 0.000 1.103 127 F HN 0.208 nan 8.300 nan 0.000 0.569 128 G N -1.525 107.364 108.800 0.148 0.000 4.386 128 G HA2 0.303 4.261 3.960 -0.004 0.000 0.185 128 G HA3 0.303 4.261 3.960 -0.004 0.000 0.185 128 G C 0.466 175.426 174.900 0.101 0.000 1.725 128 G CA 0.183 45.352 45.100 0.114 0.000 0.941 128 G HN 0.764 nan 8.290 nan 0.000 0.315 129 G N -0.668 108.259 108.800 0.211 0.000 3.224 129 G HA2 0.282 4.240 3.960 -0.004 0.000 0.684 129 G HA3 0.282 4.240 3.960 -0.004 0.000 0.684 129 G C -0.397 174.757 174.900 0.424 0.000 1.180 129 G CA 0.402 45.681 45.100 0.299 0.000 1.099 129 G HN 1.542 nan 8.290 nan 0.000 0.476 130 Y N 1.908 122.429 120.300 0.368 0.000 2.891 130 Y HA 0.595 5.143 4.550 -0.003 0.000 0.228 130 Y C 0.326 176.327 175.900 0.169 0.000 1.000 130 Y CA 0.996 59.223 58.100 0.212 0.000 1.491 130 Y CB 1.084 39.630 38.460 0.144 0.000 1.394 130 Y HN 0.543 nan 8.280 nan 0.000 0.477 131 D N 0.211 120.577 120.400 -0.057 0.000 2.891 131 D HA 0.252 4.889 4.640 -0.004 0.000 0.224 131 D C -2.501 173.542 176.300 -0.429 0.000 1.321 131 D CA -1.880 51.933 54.000 -0.312 0.000 0.929 131 D CB 2.388 42.936 40.800 -0.420 0.000 1.551 131 D HN 0.075 nan 8.370 nan 0.000 0.574 132 P HA 0.007 nan 4.420 nan 0.000 0.233 132 P C 0.360 177.339 177.300 -0.535 0.000 1.167 132 P CA 0.130 62.586 63.100 -1.073 0.000 0.770 132 P CB 0.519 31.335 31.700 -1.472 0.000 0.837 133 V N 2.125 121.832 119.914 -0.345 0.000 2.304 133 V HA 0.115 4.232 4.120 -0.004 0.000 0.262 133 V C 0.381 176.385 176.094 -0.149 0.000 1.061 133 V CA -0.476 61.696 62.300 -0.213 0.000 0.872 133 V CB 1.117 32.845 31.823 -0.159 0.000 1.077 133 V HN -0.201 nan 8.190 nan 0.000 0.480 134 V N 8.339 128.176 119.914 -0.129 0.000 2.407 134 V HA 0.364 4.482 4.120 -0.004 0.000 0.278 134 V C -1.822 174.260 176.094 -0.020 0.000 1.037 134 V CA -1.875 60.387 62.300 -0.063 0.000 0.900 134 V CB 1.668 33.458 31.823 -0.056 0.000 0.983 134 V HN 0.636 nan 8.190 nan 0.000 0.459 135 P HA 0.277 nan 4.420 nan 0.000 0.271 135 P C -0.627 176.781 177.300 0.179 0.000 1.218 135 P CA 0.166 63.300 63.100 0.058 0.000 0.780 135 P CB 1.583 33.250 31.700 -0.055 0.000 0.901 136 V N 0.316 120.390 119.914 0.266 0.000 3.167 136 V HA 0.836 4.953 4.120 -0.004 0.000 0.310 136 V C -1.199 175.110 176.094 0.358 0.000 1.207 136 V CA -1.099 61.373 62.300 0.286 0.000 1.059 136 V CB 1.834 33.749 31.823 0.153 0.000 1.079 136 V HN 0.702 nan 8.190 nan 0.000 0.446 137 Y N -0.514 119.839 120.300 0.088 0.000 2.597 137 Y HA 0.957 5.505 4.550 -0.004 0.000 0.340 137 Y C -0.552 175.039 175.900 -0.514 0.000 1.097 137 Y CA -0.967 57.023 58.100 -0.183 0.000 1.037 137 Y CB 1.374 39.635 38.460 -0.331 0.000 1.305 137 Y HN 1.147 nan 8.280 nan 0.000 0.463 138 A N 1.358 123.655 122.820 -0.872 0.000 2.271 138 A HA 0.710 5.027 4.320 -0.004 0.000 0.317 138 A C -0.020 177.114 177.584 -0.750 0.000 1.245 138 A CA -0.357 50.807 52.037 -1.455 0.000 0.857 138 A CB 0.067 17.384 19.000 -2.805 0.000 1.175 138 A HN 1.415 nan 8.150 nan 0.000 0.512 139 G N 1.830 110.316 108.800 -0.523 0.000 2.356 139 G HA2 0.503 4.461 3.960 -0.004 0.000 0.312 139 G HA3 0.503 4.461 3.960 -0.004 0.000 0.312 139 G C 0.283 175.124 174.900 -0.098 0.000 1.096 139 G CA 0.176 45.193 45.100 -0.139 0.000 0.950 139 G HN 1.050 nan 8.290 nan 0.000 0.428 140 G N 0.849 109.653 108.800 0.007 0.000 2.395 140 G HA2 0.452 4.410 3.960 -0.004 0.000 0.283 140 G HA3 0.452 4.410 3.960 -0.004 0.000 0.283 140 G C -0.300 174.639 174.900 0.064 0.000 1.178 140 G CA -0.529 44.647 45.100 0.127 0.000 0.837 140 G HN 0.479 nan 8.290 nan 0.000 0.518 141 I N 1.989 122.590 120.570 0.051 0.000 2.517 141 I HA 0.196 4.364 4.170 -0.004 0.000 0.289 141 I C -0.205 175.932 176.117 0.033 0.000 1.149 141 I CA -0.615 60.701 61.300 0.027 0.000 1.189 141 I CB 1.045 39.046 38.000 0.001 0.000 1.641 141 I HN 0.533 nan 8.210 nan 0.000 0.560 142 D N 1.210 121.630 120.400 0.034 0.000 2.623 142 D HA 0.054 4.692 4.640 -0.004 0.000 0.252 142 D C 1.490 177.796 176.300 0.010 0.000 1.294 142 D CA -0.340 53.672 54.000 0.021 0.000 0.824 142 D CB 0.199 41.014 40.800 0.024 0.000 1.070 142 D HN 0.146 nan 8.370 nan 0.000 0.487 143 L N 0.848 122.077 121.223 0.011 0.000 2.012 143 L HA -0.068 4.269 4.340 -0.004 0.000 0.210 143 L C 1.491 178.363 176.870 0.004 0.000 1.073 143 L CA 1.933 56.777 54.840 0.006 0.000 0.748 143 L CB -0.320 41.742 42.059 0.005 0.000 0.891 143 L HN 0.101 nan 8.230 nan 0.000 0.431 144 E N -0.751 119.452 120.200 0.005 0.000 2.445 144 E HA 0.027 4.374 4.350 -0.004 0.000 0.189 144 E C -0.173 176.424 176.600 -0.005 0.000 1.069 144 E CA -0.362 56.039 56.400 0.002 0.000 0.871 144 E CB 0.085 29.788 29.700 0.006 0.000 0.991 144 E HN 0.155 nan 8.360 nan 0.000 0.481 145 L N 2.166 123.383 121.223 -0.009 0.000 2.313 145 L HA 0.229 4.566 4.340 -0.004 0.000 0.282 145 L C -2.398 174.454 176.870 -0.030 0.000 1.092 145 L CA -2.095 52.732 54.840 -0.021 0.000 0.831 145 L CB 0.406 42.451 42.059 -0.024 0.000 1.159 145 L HN -0.212 nan 8.230 nan 0.000 0.442 146 P HA -0.067 nan 4.420 nan 0.000 0.264 146 P C 1.046 178.313 177.300 -0.054 0.000 1.179 146 P CA -0.081 62.997 63.100 -0.037 0.000 0.763 146 P CB 0.505 32.184 31.700 -0.036 0.000 0.806 147 V N 3.432 123.314 119.914 -0.055 0.000 2.250 147 V HA -0.377 3.741 4.120 -0.004 0.000 0.253 147 V C 2.356 178.388 176.094 -0.103 0.000 1.065 147 V CA 2.781 65.035 62.300 -0.076 0.000 1.039 147 V CB -1.712 30.070 31.823 -0.068 0.000 0.647 147 V HN 0.738 nan 8.190 nan 0.000 0.446 148 A N 0.169 122.937 122.820 -0.088 0.000 1.884 148 A HA -0.348 3.970 4.320 -0.004 0.000 0.219 148 A C 1.926 179.440 177.584 -0.117 0.000 1.197 148 A CA 2.601 54.579 52.037 -0.099 0.000 0.637 148 A CB -0.943 18.017 19.000 -0.068 0.000 0.827 148 A HN 0.602 nan 8.150 nan 0.000 0.450 149 D N -0.781 119.563 120.400 -0.094 0.000 2.144 149 D HA -0.114 4.524 4.640 -0.004 0.000 0.199 149 D C 1.727 177.953 176.300 -0.125 0.000 0.984 149 D CA 1.059 55.001 54.000 -0.098 0.000 0.834 149 D CB -0.333 40.423 40.800 -0.072 0.000 0.955 149 D HN 0.327 nan 8.370 nan 0.000 0.465 150 L N 1.063 122.213 121.223 -0.121 0.000 2.042 150 L HA -0.170 4.168 4.340 -0.004 0.000 0.210 150 L C 1.655 178.409 176.870 -0.195 0.000 1.076 150 L CA 1.829 56.593 54.840 -0.127 0.000 0.749 150 L CB -0.328 41.669 42.059 -0.104 0.000 0.893 150 L HN -0.083 nan 8.230 nan 0.000 0.432 151 K N -1.596 118.633 120.400 -0.285 0.000 2.057 151 K HA -0.089 4.229 4.320 -0.004 0.000 0.206 151 K C 1.892 178.302 176.600 -0.317 0.000 1.050 151 K CA 1.666 57.638 56.287 -0.525 0.000 0.935 151 K CB -0.441 31.615 32.500 -0.742 0.000 0.715 151 K HN 0.325 nan 8.250 nan 0.000 0.439 152 T N 1.520 115.949 114.554 -0.209 0.000 2.720 152 T HA -0.218 4.130 4.350 -0.004 0.000 0.268 152 T C 1.898 176.491 174.700 -0.177 0.000 1.037 152 T CA 1.355 63.370 62.100 -0.142 0.000 1.144 152 T CB -0.113 68.686 68.868 -0.116 0.000 0.864 152 T HN 0.326 nan 8.240 nan 0.000 0.444 153 Q N 0.419 120.083 119.800 -0.227 0.000 2.124 153 Q HA -0.090 4.248 4.340 -0.004 0.000 0.202 153 Q C 2.498 178.239 176.000 -0.432 0.000 0.977 153 Q CA 1.336 56.908 55.803 -0.384 0.000 0.850 153 Q CB -0.272 28.274 28.738 -0.320 0.000 0.901 153 Q HN 0.545 nan 8.270 nan 0.000 0.429 154 A N 1.554 124.267 122.820 -0.179 0.000 1.851 154 A HA -0.253 4.065 4.320 -0.004 0.000 0.216 154 A C 1.722 179.325 177.584 0.031 0.000 1.195 154 A CA 1.950 53.985 52.037 -0.003 0.000 0.622 154 A CB -0.854 18.157 19.000 0.018 0.000 0.831 154 A HN 0.507 nan 8.150 nan 0.000 0.444 155 D N -0.910 119.508 120.400 0.030 0.000 2.149 155 D HA -0.185 4.453 4.640 -0.004 0.000 0.198 155 D C 2.027 178.335 176.300 0.014 0.000 0.990 155 D CA 1.543 55.568 54.000 0.042 0.000 0.839 155 D CB -0.358 40.469 40.800 0.044 0.000 0.948 155 D HN 0.584 nan 8.370 nan 0.000 0.460 156 R N -0.301 120.148 120.500 -0.085 0.000 2.115 156 R HA -0.122 4.216 4.340 -0.004 0.000 0.230 156 R C 2.018 178.349 176.300 0.052 0.000 1.111 156 R CA 0.872 56.914 56.100 -0.097 0.000 0.976 156 R CB -0.160 29.982 30.300 -0.263 0.000 0.870 156 R HN 0.029 nan 8.270 nan 0.000 0.445 157 F N 0.635 120.661 119.950 0.127 0.000 2.234 157 F HA -0.007 4.518 4.527 -0.004 0.000 0.296 157 F C 1.977 177.971 175.800 0.324 0.000 1.089 157 F CA 0.670 58.828 58.000 0.263 0.000 1.343 157 F CB -0.519 38.548 39.000 0.112 0.000 1.040 157 F HN -0.020 nan 8.300 nan 0.000 0.498 158 L N -0.557 120.885 121.223 0.365 0.000 2.056 158 L HA -0.176 4.162 4.340 -0.004 0.000 0.207 158 L C 2.669 179.646 176.870 0.179 0.000 1.078 158 L CA 1.185 56.179 54.840 0.256 0.000 0.749 158 L CB -1.088 41.052 42.059 0.135 0.000 0.901 158 L HN 0.102 nan 8.230 nan 0.000 0.433 159 A N 0.313 123.219 122.820 0.143 0.000 1.978 159 A HA -0.135 4.183 4.320 -0.004 0.000 0.220 159 A C 2.237 179.873 177.584 0.087 0.000 1.170 159 A CA 1.724 53.814 52.037 0.088 0.000 0.636 159 A CB -0.979 18.057 19.000 0.060 0.000 0.810 159 A HN 0.466 nan 8.150 nan 0.000 0.448 160 G N -2.476 106.418 108.800 0.156 0.000 2.920 160 G HA2 0.362 4.320 3.960 -0.004 0.000 0.208 160 G HA3 0.362 4.320 3.960 -0.004 0.000 0.208 160 G C 1.108 175.923 174.900 -0.142 0.000 1.159 160 G CA 0.636 45.781 45.100 0.074 0.000 0.784 160 G HN 1.632 nan 8.290 nan 0.000 0.535 161 G N -0.950 107.810 108.800 -0.067 0.000 2.218 161 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.216 161 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.216 161 G C 0.214 175.039 174.900 -0.125 0.000 0.994 161 G CA -0.325 44.691 45.100 -0.140 0.000 0.637 161 G HN 0.235 nan 8.290 nan 0.000 0.505 162 F N 1.327 121.330 119.950 0.089 0.000 2.529 162 F HA 0.527 5.052 4.527 -0.004 0.000 0.365 162 F C 1.808 177.691 175.800 0.138 0.000 1.102 162 F CA 0.107 58.149 58.000 0.070 0.000 1.271 162 F CB 0.697 39.721 39.000 0.040 0.000 1.120 162 F HN -0.039 nan 8.300 nan 0.000 0.579 163 R N 1.818 122.443 120.500 0.208 0.000 2.629 163 R HA 0.607 4.945 4.340 -0.004 0.000 0.386 163 R C -0.784 175.105 176.300 -0.686 0.000 1.071 163 R CA -0.276 55.796 56.100 -0.047 0.000 1.104 163 R CB 0.665 30.922 30.300 -0.071 0.000 1.370 163 R HN 0.556 nan 8.270 nan 0.000 0.574 164 A N 1.191 123.803 122.820 -0.346 0.000 2.513 164 A HA 0.648 4.966 4.320 -0.004 0.000 0.296 164 A C -1.128 176.387 177.584 -0.115 0.000 1.052 164 A CA -0.552 51.140 52.037 -0.576 0.000 0.714 164 A CB 1.398 19.846 19.000 -0.920 0.000 1.279 164 A HN 0.161 nan 8.150 nan 0.000 0.397 165 I N 1.595 122.159 120.570 -0.011 0.000 2.619 165 I HA 0.453 4.620 4.170 -0.004 0.000 0.292 165 I C -0.127 175.910 176.117 -0.135 0.000 1.100 165 I CA -0.564 60.724 61.300 -0.020 0.000 1.043 165 I CB 2.501 40.596 38.000 0.159 0.000 1.239 165 I HN 0.822 nan 8.210 nan 0.000 0.420 169 V N -3.520 116.372 119.914 -0.037 0.000 3.182 169 V HA 0.957 5.074 4.120 -0.004 0.000 0.308 169 V C 0.515 176.538 176.094 -0.119 0.000 1.240 169 V CA -0.001 62.298 62.300 -0.002 0.000 1.063 169 V CB 1.744 33.632 31.823 0.108 0.000 1.076 169 V HN 1.137 nan 8.190 nan 0.000 0.446 170 G N 0.212 109.016 108.800 0.005 0.000 2.148 170 G HA2 -0.114 3.843 3.960 -0.004 0.000 0.157 170 G HA3 -0.114 3.843 3.960 -0.004 0.000 0.157 170 G C 0.171 175.107 174.900 0.059 0.000 1.012 170 G CA -0.191 44.852 45.100 -0.095 0.000 0.677 170 G HN 0.784 nan 8.290 nan 0.000 0.506 171 R N 0.568 121.130 120.500 0.103 0.000 2.698 171 R HA 0.156 4.494 4.340 -0.004 0.000 0.266 171 R C -0.503 175.863 176.300 0.111 0.000 1.026 171 R CA -0.485 55.664 56.100 0.080 0.000 1.102 171 R CB 0.486 30.829 30.300 0.071 0.000 0.978 171 R HN 0.191 nan 8.270 nan 0.000 0.436 172 P HA -0.208 nan 4.420 nan 0.000 0.218 172 P C 0.037 177.390 177.300 0.087 0.000 1.154 172 P CA 1.488 64.635 63.100 0.078 0.000 0.872 172 P CB 0.195 31.924 31.700 0.048 0.000 0.790 173 D N -1.265 119.180 120.400 0.075 0.000 2.349 173 D HA 0.167 4.805 4.640 -0.004 0.000 0.232 173 D C 1.007 177.352 176.300 0.075 0.000 1.071 173 D CA -0.594 53.444 54.000 0.063 0.000 0.832 173 D CB 0.650 41.475 40.800 0.041 0.000 1.086 173 D HN -0.292 nan 8.370 nan 0.000 0.504 174 L N 4.427 125.690 121.223 0.067 0.000 2.197 174 L HA -0.161 4.177 4.340 -0.004 0.000 0.215 174 L C 1.880 178.785 176.870 0.059 0.000 1.095 174 L CA 1.799 56.676 54.840 0.061 0.000 0.764 174 L CB -0.386 41.664 42.059 -0.015 0.000 0.897 174 L HN 0.371 nan 8.230 nan 0.000 0.436 175 K N 0.110 120.537 120.400 0.045 0.000 2.147 175 K HA -0.174 4.143 4.320 -0.004 0.000 0.205 175 K C 1.845 178.472 176.600 0.045 0.000 1.049 175 K CA 1.765 58.078 56.287 0.044 0.000 0.936 175 K CB -0.133 32.387 32.500 0.032 0.000 0.722 175 K HN 0.600 nan 8.250 nan 0.000 0.446 176 E N 0.074 120.302 120.200 0.047 0.000 2.072 176 E HA -0.148 4.200 4.350 -0.004 0.000 0.190 176 E C 1.579 178.203 176.600 0.039 0.000 0.982 176 E CA 1.196 57.618 56.400 0.037 0.000 0.803 176 E CB -0.123 29.600 29.700 0.038 0.000 0.755 176 E HN 0.349 nan 8.360 nan 0.000 0.453 177 D N 0.655 121.098 120.400 0.072 0.000 2.117 177 D HA -0.128 4.510 4.640 -0.004 0.000 0.197 177 D C 2.149 178.478 176.300 0.049 0.000 0.987 177 D CA 0.811 54.861 54.000 0.084 0.000 0.829 177 D CB -0.209 40.696 40.800 0.175 0.000 0.961 177 D HN 0.004 nan 8.370 nan 0.000 0.460 178 V N 1.816 121.773 119.914 0.073 0.000 2.255 178 V HA -0.238 3.880 4.120 -0.004 0.000 0.247 178 V C 1.977 178.043 176.094 -0.046 0.000 1.051 178 V CA 1.839 64.193 62.300 0.089 0.000 1.018 178 V CB -0.443 31.485 31.823 0.175 0.000 0.641 178 V HN 0.086 nan 8.190 nan 0.000 0.445 179 D N 0.011 120.401 120.400 -0.016 0.000 2.092 179 D HA -0.170 4.467 4.640 -0.004 0.000 0.193 179 D C 2.377 178.612 176.300 -0.109 0.000 0.994 179 D CA 1.466 55.437 54.000 -0.048 0.000 0.828 179 D CB -0.348 40.443 40.800 -0.014 0.000 0.963 179 D HN 0.395 nan 8.370 nan 0.000 0.450 180 R N 0.438 120.888 120.500 -0.083 0.000 2.103 180 R HA -0.100 4.238 4.340 -0.004 0.000 0.242 180 R C 2.479 178.686 176.300 -0.155 0.000 1.142 180 R CA 0.855 56.898 56.100 -0.095 0.000 0.960 180 R CB -0.560 29.707 30.300 -0.054 0.000 0.858 180 R HN 0.087 nan 8.270 nan 0.000 0.439 181 V N 0.106 119.895 119.914 -0.208 0.000 2.427 181 V HA -0.240 3.877 4.120 -0.004 0.000 0.248 181 V C 2.362 178.109 176.094 -0.578 0.000 1.051 181 V CA 2.006 64.115 62.300 -0.319 0.000 1.048 181 V CB -0.372 31.271 31.823 -0.301 0.000 0.666 181 V HN 0.364 nan 8.190 nan 0.000 0.456 182 S N -0.338 114.917 115.700 -0.741 0.000 2.368 182 S HA -0.165 4.303 4.470 -0.004 0.000 0.225 182 S C 2.167 176.606 174.600 -0.268 0.000 1.030 182 S CA 1.544 59.330 58.200 -0.691 0.000 0.999 182 S CB -0.298 62.683 63.200 -0.365 0.000 0.844 182 S HN 0.611 nan 8.310 nan 0.000 0.459 183 A N 1.356 124.063 122.820 -0.188 0.000 1.851 183 A HA -0.034 4.283 4.320 -0.004 0.000 0.216 183 A C 2.082 179.624 177.584 -0.070 0.000 1.195 183 A CA 1.692 53.669 52.037 -0.101 0.000 0.622 183 A CB -1.022 17.917 19.000 -0.102 0.000 0.831 183 A HN 0.509 nan 8.150 nan 0.000 0.444 184 L N -0.537 120.626 121.223 -0.101 0.000 2.083 184 L HA -0.118 4.219 4.340 -0.004 0.000 0.209 184 L C 2.551 179.412 176.870 -0.016 0.000 1.083 184 L CA 2.024 56.835 54.840 -0.049 0.000 0.752 184 L CB -0.762 41.256 42.059 -0.069 0.000 0.899 184 L HN 0.481 nan 8.230 nan 0.000 0.433 185 R N 0.416 120.878 120.500 -0.063 0.000 2.070 185 R HA -0.212 4.126 4.340 -0.004 0.000 0.233 185 R C 2.234 178.549 176.300 0.025 0.000 1.137 185 R CA 1.863 57.962 56.100 -0.002 0.000 0.945 185 R CB -0.728 29.572 30.300 -0.001 0.000 0.845 185 R HN 0.338 nan 8.270 nan 0.000 0.430 186 E N -0.661 119.548 120.200 0.014 0.000 2.070 186 E HA -0.258 4.090 4.350 -0.004 0.000 0.197 186 E C 1.943 178.565 176.600 0.037 0.000 1.004 186 E CA 2.080 58.500 56.400 0.034 0.000 0.805 186 E CB -0.490 29.226 29.700 0.027 0.000 0.744 186 E HN 0.659 nan 8.360 nan 0.000 0.451 187 H N -0.750 118.279 119.070 -0.068 0.000 2.357 187 H HA 0.042 4.596 4.556 -0.004 0.000 0.301 187 H C 1.809 177.063 175.328 -0.125 0.000 1.082 187 H CA 1.940 57.935 56.048 -0.089 0.000 1.342 187 H CB -0.052 29.648 29.762 -0.103 0.000 1.389 187 H HN 0.214 nan 8.280 nan 0.000 0.511 188 L N -0.786 120.357 121.223 -0.133 0.000 2.341 188 L HA 0.222 4.560 4.340 -0.004 0.000 0.214 188 L C 0.779 177.569 176.870 -0.133 0.000 1.115 188 L CA 0.280 54.938 54.840 -0.304 0.000 0.820 188 L CB -0.022 41.764 42.059 -0.455 0.000 0.944 188 L HN 0.562 nan 8.230 nan 0.000 0.452 189 G N 1.214 109.998 108.800 -0.028 0.000 2.907 189 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.686 189 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.686 189 G C -0.900 174.062 174.900 0.103 0.000 1.115 189 G CA -0.491 44.630 45.100 0.036 0.000 0.760 189 G HN 0.372 nan 8.290 nan 0.000 0.620 190 D N 0.058 120.515 120.400 0.095 0.000 2.416 190 D HA 0.526 5.163 4.640 -0.004 0.000 0.240 190 D C 0.863 177.227 176.300 0.106 0.000 1.250 190 D CA 0.458 54.525 54.000 0.112 0.000 0.967 190 D CB 1.313 42.172 40.800 0.100 0.000 1.059 190 D HN 1.070 nan 8.370 nan 0.000 0.512 191 S N 1.699 117.478 115.700 0.131 0.000 3.917 191 S HA -0.059 4.408 4.470 -0.004 0.000 0.094 191 S C -0.781 173.882 174.600 0.105 0.000 0.815 191 S CA -0.705 57.558 58.200 0.104 0.000 1.362 191 S CB -1.167 62.088 63.200 0.090 0.000 0.819 191 S HN 0.379 nan 8.310 nan 0.000 0.731 192 F N 4.426 124.381 119.950 0.008 0.000 2.420 192 F HA 0.600 5.125 4.527 -0.004 0.000 0.352 192 F C -2.612 173.151 175.800 -0.061 0.000 1.108 192 F CA -1.731 56.252 58.000 -0.027 0.000 1.162 192 F CB 1.120 40.105 39.000 -0.024 0.000 1.118 192 F HN -0.024 nan 8.300 nan 0.000 0.510 193 P HA 0.138 nan 4.420 nan 0.000 0.269 193 P C -1.069 176.072 177.300 -0.265 0.000 1.252 193 P CA 0.098 62.947 63.100 -0.418 0.000 0.780 193 P CB 0.800 31.957 31.700 -0.905 0.000 0.829 197 D N 2.322 122.754 120.400 0.054 0.000 2.492 197 D HA 0.821 5.458 4.640 -0.004 0.000 0.248 197 D C 0.547 176.787 176.300 -0.101 0.000 1.101 197 D CA 0.194 54.220 54.000 0.044 0.000 0.840 197 D CB 2.359 43.216 40.800 0.096 0.000 1.209 197 D HN 1.056 nan 8.370 nan 0.000 0.524 198 A N 3.868 126.544 122.820 -0.240 0.000 2.220 198 A HA 0.157 4.475 4.320 -0.004 0.000 0.211 198 A C 0.910 178.278 177.584 -0.361 0.000 1.176 198 A CA 0.079 51.794 52.037 -0.537 0.000 0.834 198 A CB -0.226 18.080 19.000 -1.156 0.000 0.868 198 A HN 0.744 nan 8.150 nan 0.000 0.488 202 W N 3.166 124.457 121.300 -0.015 0.000 2.283 202 W HA 0.450 5.107 4.660 -0.006 0.000 0.341 202 W C 0.776 177.284 176.519 -0.018 0.000 1.206 202 W CA -0.029 57.307 57.345 -0.014 0.000 1.294 202 W CB 0.236 29.689 29.460 -0.012 0.000 1.154 202 W HN 0.177 nan 8.180 nan 0.000 0.613 203 T N -2.282 112.418 114.554 0.245 0.000 2.824 203 T HA 0.259 4.606 4.350 -0.004 0.000 0.277 203 T C 1.031 175.796 174.700 0.107 0.000 0.975 203 T CA -0.704 61.468 62.100 0.119 0.000 0.966 203 T CB 0.936 69.845 68.868 0.069 0.000 1.054 203 T HN 0.140 nan 8.240 nan 0.000 0.533 204 V N 1.158 121.107 119.914 0.059 0.000 2.255 204 V HA -0.168 3.950 4.120 -0.004 0.000 0.247 204 V C 2.573 178.674 176.094 0.012 0.000 1.051 204 V CA 2.178 64.501 62.300 0.040 0.000 1.018 204 V CB -0.803 31.032 31.823 0.020 0.000 0.641 204 V HN 0.876 nan 8.190 nan 0.000 0.445 205 D N 0.518 120.916 120.400 -0.003 0.000 2.117 205 D HA -0.120 4.517 4.640 -0.004 0.000 0.197 205 D C 2.207 178.461 176.300 -0.076 0.000 0.987 205 D CA 1.722 55.702 54.000 -0.032 0.000 0.829 205 D CB -0.615 40.169 40.800 -0.027 0.000 0.961 205 D HN 0.486 nan 8.370 nan 0.000 0.460 206 G N 0.922 109.679 108.800 -0.071 0.000 2.418 206 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.217 206 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.217 206 G C 1.738 176.397 174.900 -0.402 0.000 1.158 206 G CA 1.305 46.296 45.100 -0.181 0.000 0.771 206 G HN 0.396 nan 8.290 nan 0.000 0.545 207 A N 0.682 123.389 122.820 -0.187 0.000 1.902 207 A HA 0.064 4.382 4.320 -0.004 0.000 0.217 207 A C 2.403 179.830 177.584 -0.262 0.000 1.181 207 A CA 1.275 53.195 52.037 -0.196 0.000 0.623 207 A CB -0.329 18.793 19.000 0.203 0.000 0.818 207 A HN 0.382 nan 8.150 nan 0.000 0.443 208 I N -1.075 119.409 120.570 -0.144 0.000 2.252 208 I HA -0.222 3.946 4.170 -0.004 0.000 0.245 208 I C 2.684 178.706 176.117 -0.157 0.000 1.102 208 I CA 1.606 62.841 61.300 -0.108 0.000 1.385 208 I CB -0.284 37.683 38.000 -0.056 0.000 1.064 208 I HN 0.383 nan 8.210 nan 0.000 0.414 209 R N 1.405 121.785 120.500 -0.200 0.000 2.096 209 R HA -0.158 4.180 4.340 -0.004 0.000 0.235 209 R C 2.300 178.437 176.300 -0.271 0.000 1.127 209 R CA 1.547 57.529 56.100 -0.198 0.000 0.968 209 R CB -0.205 29.984 30.300 -0.184 0.000 0.861 209 R HN 0.338 nan 8.270 nan 0.000 0.440 210 A N 0.588 123.115 122.820 -0.488 0.000 1.930 210 A HA -0.001 4.316 4.320 -0.004 0.000 0.217 210 A C 2.338 179.724 177.584 -0.329 0.000 1.175 210 A CA 1.337 53.028 52.037 -0.576 0.000 0.627 210 A CB -0.651 17.512 19.000 -1.396 0.000 0.815 210 A HN 0.527 nan 8.150 nan 0.000 0.443 211 A N 0.141 122.793 122.820 -0.280 0.000 1.902 211 A HA -0.180 4.138 4.320 -0.004 0.000 0.217 211 A C 2.246 179.845 177.584 0.026 0.000 1.181 211 A CA 1.506 53.463 52.037 -0.134 0.000 0.623 211 A CB -0.481 18.488 19.000 -0.052 0.000 0.818 211 A HN 0.553 nan 8.150 nan 0.000 0.443 212 R N -0.545 119.938 120.500 -0.027 0.000 2.083 212 R HA -0.126 4.212 4.340 -0.004 0.000 0.237 212 R C 2.510 178.795 176.300 -0.024 0.000 1.137 212 R CA 1.320 57.411 56.100 -0.015 0.000 0.951 212 R CB -0.592 29.683 30.300 -0.042 0.000 0.851 212 R HN 0.509 nan 8.270 nan 0.000 0.434 213 A N 1.223 124.019 122.820 -0.040 0.000 1.940 213 A HA -0.126 4.192 4.320 -0.004 0.000 0.219 213 A C 2.096 179.707 177.584 0.044 0.000 1.176 213 A CA 1.311 53.342 52.037 -0.009 0.000 0.631 213 A CB -0.416 18.579 19.000 -0.009 0.000 0.814 213 A HN 0.207 nan 8.150 nan 0.000 0.446 214 L N -1.300 119.981 121.223 0.095 0.000 2.529 214 L HA 0.096 4.434 4.340 -0.004 0.000 0.223 214 L C 2.784 179.750 176.870 0.160 0.000 1.113 214 L CA 0.429 55.420 54.840 0.252 0.000 0.861 214 L CB -0.401 41.819 42.059 0.269 0.000 1.012 214 L HN 0.383 nan 8.230 nan 0.000 0.461 215 A N 1.385 124.268 122.820 0.106 0.000 1.958 215 A HA -0.161 4.157 4.320 -0.004 0.000 0.221 215 A C 0.019 177.506 177.584 -0.161 0.000 1.178 215 A CA 1.742 53.795 52.037 0.027 0.000 0.642 215 A CB -1.657 17.336 19.000 -0.012 0.000 0.816 215 A HN 0.285 nan 8.150 nan 0.000 0.453 216 P HA -0.138 nan 4.420 nan 0.000 0.218 216 P C 0.636 177.684 177.300 -0.421 0.000 1.148 216 P CA 0.996 63.779 63.100 -0.528 0.000 0.822 216 P CB -0.182 31.003 31.700 -0.858 0.000 0.784 217 F N -1.586 118.403 119.950 0.064 0.000 2.811 217 F HA 0.122 4.646 4.527 -0.004 0.000 0.301 217 F C 0.612 176.456 175.800 0.073 0.000 1.151 217 F CA -0.223 57.818 58.000 0.068 0.000 1.412 217 F CB -1.448 37.597 39.000 0.077 0.000 1.113 217 F HN -0.078 nan 8.300 nan 0.000 0.579 218 D N 1.401 121.889 120.400 0.146 0.000 2.697 218 D HA -0.218 4.420 4.640 -0.004 0.000 0.238 218 D C -0.248 176.146 176.300 0.156 0.000 1.152 218 D CA 0.204 54.261 54.000 0.095 0.000 0.666 218 D CB -1.033 39.807 40.800 0.067 0.000 1.037 218 D HN 0.210 nan 8.370 nan 0.000 0.423 219 L N 1.315 122.684 121.223 0.243 0.000 2.490 219 L HA 0.046 4.383 4.340 -0.004 0.000 0.274 219 L C 2.165 179.166 176.870 0.218 0.000 1.201 219 L CA -0.324 54.664 54.840 0.246 0.000 0.869 219 L CB 0.543 42.789 42.059 0.312 0.000 1.123 219 L HN 0.320 nan 8.230 nan 0.000 0.484 220 H N 3.013 122.103 119.070 0.032 0.000 2.421 220 H HA -0.105 4.449 4.556 -0.003 0.000 0.298 220 H C -0.437 175.035 175.328 0.240 0.000 1.087 220 H CA 1.761 57.828 56.048 0.030 0.000 1.330 220 H CB 0.451 30.094 29.762 -0.198 0.000 1.388 220 H HN 0.691 nan 8.280 nan 0.000 0.526 221 W N -0.920 120.488 121.300 0.180 0.000 3.064 221 W HA 0.454 5.113 4.660 -0.002 0.000 0.328 221 W C -2.532 174.056 176.519 0.115 0.000 1.210 221 W CA -1.506 55.923 57.345 0.140 0.000 1.178 221 W CB -0.069 29.453 29.460 0.104 0.000 1.416 221 W HN -0.230 nan 8.180 nan 0.000 0.568 222 I N 2.576 123.457 120.570 0.518 0.000 2.389 222 I HA 0.282 4.450 4.170 -0.004 0.000 0.288 222 I C -0.191 176.109 176.117 0.306 0.000 0.999 222 I CA -0.876 60.627 61.300 0.338 0.000 1.129 222 I CB 1.821 39.919 38.000 0.163 0.000 1.288 222 I HN 0.560 nan 8.210 nan 0.000 0.444 223 E N 5.986 126.361 120.200 0.292 0.000 2.204 223 E HA 0.213 4.560 4.350 -0.004 0.000 0.276 223 E C -0.530 176.097 176.600 0.043 0.000 0.974 223 E CA -0.458 56.034 56.400 0.152 0.000 0.815 223 E CB 0.895 30.752 29.700 0.261 0.000 1.119 223 E HN 0.483 nan 8.360 nan 0.000 0.393 224 E N 3.020 123.217 120.200 -0.004 0.000 2.131 224 E HA -0.190 4.158 4.350 -0.004 0.000 0.166 224 E C -1.805 174.761 176.600 -0.056 0.000 1.514 224 E CA -0.020 56.355 56.400 -0.041 0.000 0.646 224 E CB -0.424 29.240 29.700 -0.059 0.000 1.051 224 E HN 0.513 nan 8.360 nan 0.000 0.315 225 P HA -0.172 nan 4.420 nan 0.000 0.216 225 P C 0.812 178.180 177.300 0.113 0.000 1.150 225 P CA 1.391 64.578 63.100 0.146 0.000 0.837 225 P CB 0.419 32.288 31.700 0.281 0.000 0.786 226 T N -1.871 112.713 114.554 0.050 0.000 2.618 226 T HA 0.497 4.845 4.350 -0.004 0.000 0.286 226 T C -0.613 174.071 174.700 -0.027 0.000 1.027 226 T CA -1.098 61.020 62.100 0.030 0.000 1.063 226 T CB 0.472 69.378 68.868 0.063 0.000 1.440 226 T HN -0.042 nan 8.240 nan 0.000 0.505 227 I N 1.439 121.990 120.570 -0.031 0.000 2.692 227 I HA 0.365 4.532 4.170 -0.004 0.000 0.284 227 I C -1.509 174.570 176.117 -0.064 0.000 1.159 227 I CA -1.615 59.652 61.300 -0.055 0.000 1.423 227 I CB 0.741 38.712 38.000 -0.049 0.000 1.380 227 I HN 0.436 nan 8.210 nan 0.000 0.580 228 P HA -0.098 nan 4.420 nan 0.000 0.221 228 P C 0.621 177.855 177.300 -0.110 0.000 1.150 228 P CA 1.221 64.250 63.100 -0.119 0.000 0.800 228 P CB 0.052 31.652 31.700 -0.166 0.000 0.787 229 D N -0.130 120.218 120.400 -0.087 0.000 2.264 229 D HA -0.116 4.522 4.640 -0.004 0.000 0.208 229 D C 0.817 177.084 176.300 -0.055 0.000 0.966 229 D CA 0.949 54.907 54.000 -0.069 0.000 0.864 229 D CB -0.743 40.025 40.800 -0.053 0.000 0.933 229 D HN 0.163 nan 8.370 nan 0.000 0.499 230 D N 0.338 120.709 120.400 -0.049 0.000 2.470 230 D HA 0.061 4.699 4.640 -0.004 0.000 0.226 230 D C 1.048 177.324 176.300 -0.040 0.000 1.196 230 D CA -0.055 53.923 54.000 -0.036 0.000 0.979 230 D CB 0.133 40.918 40.800 -0.024 0.000 1.059 230 D HN 0.095 nan 8.370 nan 0.000 0.515 231 L N 2.472 123.669 121.223 -0.043 0.000 1.994 231 L HA -0.183 4.155 4.340 -0.004 0.000 0.208 231 L C 2.434 179.282 176.870 -0.035 0.000 1.071 231 L CA 0.722 55.534 54.840 -0.046 0.000 0.745 231 L CB -0.386 41.645 42.059 -0.046 0.000 0.892 231 L HN 0.268 nan 8.230 nan 0.000 0.431 232 V N 0.278 120.176 119.914 -0.027 0.000 2.255 232 V HA -0.243 3.874 4.120 -0.004 0.000 0.247 232 V C 2.623 178.708 176.094 -0.016 0.000 1.051 232 V CA 2.156 64.444 62.300 -0.020 0.000 1.018 232 V CB -1.373 30.440 31.823 -0.016 0.000 0.641 232 V HN 0.588 nan 8.190 nan 0.000 0.445 233 G N -0.129 108.663 108.800 -0.013 0.000 2.418 233 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.217 233 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.217 233 G C 1.452 176.350 174.900 -0.003 0.000 1.158 233 G CA 0.862 45.959 45.100 -0.005 0.000 0.771 233 G HN 0.508 nan 8.290 nan 0.000 0.545 234 N N 1.042 119.735 118.700 -0.011 0.000 2.244 234 N HA -0.068 4.670 4.740 -0.004 0.000 0.183 234 N C 2.488 177.992 175.510 -0.010 0.000 1.016 234 N CA 1.080 54.124 53.050 -0.011 0.000 0.866 234 N CB -0.149 38.318 38.487 -0.032 0.000 0.980 234 N HN 0.326 nan 8.380 nan 0.000 0.430 235 A N 1.248 124.058 122.820 -0.017 0.000 1.968 235 A HA -0.090 4.228 4.320 -0.004 0.000 0.217 235 A C 2.238 179.818 177.584 -0.006 0.000 1.169 235 A CA 0.823 52.850 52.037 -0.016 0.000 0.638 235 A CB -0.347 18.640 19.000 -0.022 0.000 0.812 235 A HN 0.207 nan 8.150 nan 0.000 0.446 236 R N -0.128 120.369 120.500 -0.004 0.000 2.075 236 R HA -0.036 4.301 4.340 -0.004 0.000 0.232 236 R C 1.788 178.092 176.300 0.006 0.000 1.126 236 R CA 1.570 57.669 56.100 -0.001 0.000 0.963 236 R CB -0.381 29.918 30.300 -0.002 0.000 0.858 236 R HN 0.519 nan 8.270 nan 0.000 0.435 237 I N 0.385 120.962 120.570 0.013 0.000 2.286 237 I HA -0.256 3.911 4.170 -0.004 0.000 0.248 237 I C 2.162 178.299 176.117 0.032 0.000 1.115 237 I CA 0.893 62.208 61.300 0.026 0.000 1.392 237 I CB -0.095 37.930 38.000 0.042 0.000 1.065 237 I HN 0.052 nan 8.210 nan 0.000 0.418 238 V N 0.987 120.915 119.914 0.023 0.000 2.295 238 V HA -0.258 3.860 4.120 -0.004 0.000 0.246 238 V C 2.532 178.640 176.094 0.022 0.000 1.049 238 V CA 1.875 64.189 62.300 0.024 0.000 1.024 238 V CB -0.715 31.113 31.823 0.008 0.000 0.648 238 V HN 0.391 nan 8.190 nan 0.000 0.447 239 R N -0.034 120.472 120.500 0.011 0.000 2.120 239 R HA -0.129 4.208 4.340 -0.004 0.000 0.234 239 R C 2.006 178.312 176.300 0.011 0.000 1.123 239 R CA 1.507 57.611 56.100 0.007 0.000 0.975 239 R CB -0.210 30.090 30.300 0.001 0.000 0.866 239 R HN 0.610 nan 8.270 nan 0.000 0.446 240 E N 0.020 120.229 120.200 0.015 0.000 2.415 240 E HA -0.013 4.335 4.350 -0.004 0.000 0.197 240 E C 1.540 178.158 176.600 0.031 0.000 1.007 240 E CA 0.612 57.020 56.400 0.014 0.000 0.890 240 E CB 0.534 30.236 29.700 0.003 0.000 0.891 240 E HN 0.253 nan 8.360 nan 0.000 0.496 241 S N -0.371 115.365 115.700 0.059 0.000 2.524 241 S HA 0.113 4.581 4.470 -0.004 0.000 0.216 241 S C 1.673 176.399 174.600 0.210 0.000 0.987 241 S CA 0.412 58.683 58.200 0.118 0.000 0.909 241 S CB 0.250 63.520 63.200 0.116 0.000 0.781 241 S HN 0.260 nan 8.310 nan 0.000 0.521 242 G N 0.865 109.728 108.800 0.105 0.000 2.283 242 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.280 242 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.280 242 G C -0.147 174.722 174.900 -0.051 0.000 1.029 242 G CA 0.753 45.865 45.100 0.020 0.000 0.840 242 G HN 0.756 nan 8.290 nan 0.000 0.505 243 H N -1.463 117.628 119.070 0.035 0.000 2.865 243 H HA 0.611 5.164 4.556 -0.005 0.000 0.372 243 H C 0.194 175.560 175.328 0.063 0.000 1.173 243 H CA -0.114 55.971 56.048 0.061 0.000 1.147 243 H CB 1.324 31.145 29.762 0.099 0.000 1.805 243 H HN 0.104 nan 8.280 nan 0.000 0.553 244 T N 3.004 117.691 114.554 0.222 0.000 2.870 244 T HA 0.174 4.522 4.350 -0.004 0.000 0.300 244 T C 0.136 174.930 174.700 0.157 0.000 0.989 244 T CA -0.104 62.084 62.100 0.148 0.000 1.139 244 T CB -0.087 68.886 68.868 0.175 0.000 0.920 244 T HN 0.205 nan 8.240 nan 0.000 0.537 245 I N 3.330 123.931 120.570 0.053 0.000 2.354 245 I HA 0.439 4.606 4.170 -0.004 0.000 0.286 245 I C 0.516 176.565 176.117 -0.113 0.000 1.007 245 I CA -1.069 60.240 61.300 0.015 0.000 1.167 245 I CB 0.435 38.450 38.000 0.025 0.000 1.320 245 I HN 0.633 nan 8.210 nan 0.000 0.458 246 A N 4.860 127.547 122.820 -0.222 0.000 2.310 246 A HA 0.913 5.231 4.320 -0.004 0.000 0.299 246 A C 0.333 177.801 177.584 -0.192 0.000 1.147 246 A CA -0.191 51.610 52.037 -0.393 0.000 0.818 246 A CB 1.095 19.523 19.000 -0.954 0.000 1.096 246 A HN 0.896 nan 8.150 nan 0.000 0.495 247 G N -1.189 107.516 108.800 -0.159 0.000 2.601 247 G HA2 0.617 4.575 3.960 -0.004 0.000 0.291 247 G HA3 0.617 4.575 3.960 -0.004 0.000 0.291 247 G C 0.115 174.956 174.900 -0.098 0.000 1.456 247 G CA 0.295 45.324 45.100 -0.119 0.000 0.804 247 G HN 2.075 nan 8.290 nan 0.000 0.499 248 G N -0.602 108.108 108.800 -0.150 0.000 2.485 248 G HA2 -0.163 3.794 3.960 -0.004 0.000 0.181 248 G HA3 -0.163 3.794 3.960 -0.004 0.000 0.181 248 G C 0.969 175.858 174.900 -0.018 0.000 0.999 248 G CA 1.176 46.183 45.100 -0.154 0.000 0.721 248 G HN 1.180 nan 8.290 nan 0.000 0.486 249 E N 0.527 120.684 120.200 -0.072 0.000 2.150 249 E HA -0.043 4.304 4.350 -0.004 0.000 0.193 249 E C 1.485 178.002 176.600 -0.140 0.000 0.985 249 E CA 1.082 57.397 56.400 -0.142 0.000 0.814 249 E CB -0.211 29.169 29.700 -0.533 0.000 0.752 249 E HN 0.373 nan 8.360 nan 0.000 0.466 250 N N 0.509 119.078 118.700 -0.218 0.000 2.280 250 N HA 0.146 4.883 4.740 -0.004 0.000 0.192 250 N C -0.181 174.902 175.510 -0.711 0.000 1.109 250 N CA 0.125 52.974 53.050 -0.336 0.000 0.855 250 N CB 0.480 38.840 38.487 -0.212 0.000 0.974 250 N HN 0.209 nan 8.380 nan 0.000 0.482 251 L N 0.731 121.644 121.223 -0.516 0.000 2.290 251 L HA 0.185 4.523 4.340 -0.004 0.000 0.284 251 L C 0.651 177.356 176.870 -0.276 0.000 1.078 251 L CA -0.091 54.445 54.840 -0.506 0.000 0.815 251 L CB 0.673 42.279 42.059 -0.755 0.000 1.162 251 L HN 0.113 nan 8.230 nan 0.000 0.435 252 H N -0.008 119.095 119.070 0.056 0.000 2.672 252 H HA 0.142 4.696 4.556 -0.003 0.000 0.277 252 H C 0.174 175.624 175.328 0.204 0.000 1.074 252 H CA -0.182 55.944 56.048 0.131 0.000 1.173 252 H CB 0.789 30.602 29.762 0.086 0.000 1.558 252 H HN 0.682 nan 8.280 nan 0.000 0.539 253 T N -2.668 112.052 114.554 0.276 0.000 2.864 253 T HA 0.145 4.493 4.350 -0.004 0.000 0.299 253 T C 0.559 175.316 174.700 0.095 0.000 1.166 253 T CA -0.934 61.288 62.100 0.204 0.000 1.007 253 T CB 1.663 70.731 68.868 0.333 0.000 1.219 253 T HN 0.021 nan 8.240 nan 0.000 0.506 254 L N 0.683 121.779 121.223 -0.213 0.000 2.131 254 L HA 0.090 4.428 4.340 -0.004 0.000 0.210 254 L C 1.939 178.712 176.870 -0.160 0.000 1.092 254 L CA 1.659 56.334 54.840 -0.275 0.000 0.759 254 L CB -1.184 40.526 42.059 -0.581 0.000 0.903 254 L HN 0.813 nan 8.230 nan 0.000 0.435 255 Y N -0.483 119.874 120.300 0.096 0.000 2.200 255 Y HA -0.180 4.367 4.550 -0.006 0.000 0.290 255 Y C 2.440 178.418 175.900 0.130 0.000 1.137 255 Y CA 1.128 59.306 58.100 0.131 0.000 1.163 255 Y CB -1.047 37.484 38.460 0.118 0.000 0.988 255 Y HN 0.213 nan 8.280 nan 0.000 0.518 256 D N -0.326 120.199 120.400 0.208 0.000 2.104 256 D HA -0.183 4.454 4.640 -0.004 0.000 0.194 256 D C 2.011 178.272 176.300 -0.065 0.000 0.994 256 D CA 1.419 55.434 54.000 0.025 0.000 0.830 256 D CB -0.628 40.114 40.800 -0.097 0.000 0.959 256 D HN 0.249 nan 8.370 nan 0.000 0.452 257 F N 0.242 120.189 119.950 -0.005 0.000 2.171 257 F HA -0.131 4.393 4.527 -0.005 0.000 0.300 257 F C 2.435 178.243 175.800 0.013 0.000 1.090 257 F CA 1.122 59.102 58.000 -0.035 0.000 1.293 257 F CB -0.384 38.565 39.000 -0.086 0.000 1.013 257 F HN 0.203 nan 8.300 nan 0.000 0.486 258 H N 0.200 119.347 119.070 0.129 0.000 2.353 258 H HA -0.147 4.408 4.556 -0.001 0.000 0.300 258 H C 1.889 177.251 175.328 0.056 0.000 1.090 258 H CA 1.547 57.645 56.048 0.084 0.000 1.327 258 H CB -0.029 29.798 29.762 0.107 0.000 1.383 258 H HN 0.157 nan 8.280 nan 0.000 0.508 259 N N 0.857 119.548 118.700 -0.015 0.000 2.043 259 N HA -0.136 4.602 4.740 -0.004 0.000 0.193 259 N C 2.140 177.578 175.510 -0.119 0.000 1.037 259 N CA 1.364 54.356 53.050 -0.096 0.000 0.851 259 N CB -0.716 37.758 38.487 -0.022 0.000 1.027 259 N HN 0.421 nan 8.380 nan 0.000 0.422 260 A N 0.911 123.670 122.820 -0.102 0.000 1.908 260 A HA -0.099 4.219 4.320 -0.004 0.000 0.218 260 A C 2.593 180.128 177.584 -0.082 0.000 1.181 260 A CA 1.553 53.523 52.037 -0.111 0.000 0.627 260 A CB -0.810 18.085 19.000 -0.176 0.000 0.818 260 A HN 0.127 nan 8.150 nan 0.000 0.445 261 V N -0.183 119.696 119.914 -0.058 0.000 2.283 261 V HA -0.214 3.904 4.120 -0.004 0.000 0.243 261 V C 2.628 178.673 176.094 -0.082 0.000 1.039 261 V CA 2.124 64.400 62.300 -0.041 0.000 1.016 261 V CB -0.793 31.036 31.823 0.010 0.000 0.650 261 V HN 0.655 nan 8.190 nan 0.000 0.449 262 R N 0.368 120.769 120.500 -0.164 0.000 2.091 262 R HA -0.180 4.158 4.340 -0.004 0.000 0.238 262 R C 2.034 178.267 176.300 -0.111 0.000 1.136 262 R CA 1.830 57.822 56.100 -0.180 0.000 0.959 262 R CB -0.350 29.741 30.300 -0.348 0.000 0.856 262 R HN 0.504 nan 8.270 nan 0.000 0.437 263 A N -0.386 122.372 122.820 -0.104 0.000 2.169 263 A HA 0.186 4.504 4.320 -0.004 0.000 0.212 263 A C 1.250 178.802 177.584 -0.053 0.000 1.153 263 A CA 0.723 52.718 52.037 -0.070 0.000 0.756 263 A CB -0.131 18.829 19.000 -0.067 0.000 0.813 263 A HN 0.560 nan 8.150 nan 0.000 0.471 264 G N 0.307 109.076 108.800 -0.053 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 0.784 175.662 174.900 -0.037 0.000 1.047 264 G CA 1.008 46.085 45.100 -0.038 0.000 0.869 264 G HN 1.413 nan 8.290 nan 0.000 0.502 265 S N -1.620 114.051 115.700 -0.048 0.000 2.603 265 S HA 0.500 4.967 4.470 -0.004 0.000 0.220 265 S C 0.631 175.202 174.600 -0.049 0.000 0.967 265 S CA 0.978 59.149 58.200 -0.048 0.000 0.920 265 S CB -0.125 63.038 63.200 -0.062 0.000 0.773 265 S HN 1.901 nan 8.310 nan 0.000 0.529 266 L N -3.350 117.845 121.223 -0.047 0.000 2.622 266 L HA 0.727 5.065 4.340 -0.004 0.000 0.258 266 L C 0.279 177.127 176.870 -0.037 0.000 0.996 266 L CA -0.138 54.673 54.840 -0.049 0.000 0.858 266 L CB 0.929 42.943 42.059 -0.076 0.000 1.449 266 L HN 0.013 nan 8.230 nan 0.000 0.411 267 T N -1.646 112.884 114.554 -0.040 0.000 2.985 267 T HA 0.479 4.826 4.350 -0.004 0.000 0.254 267 T C 0.063 174.734 174.700 -0.048 0.000 1.021 267 T CA 0.560 62.642 62.100 -0.030 0.000 0.957 267 T CB 0.203 69.064 68.868 -0.012 0.000 1.047 267 T HN 0.592 nan 8.240 nan 0.000 0.511 268 L N 3.263 124.431 121.223 -0.092 0.000 2.471 268 L HA 0.550 4.888 4.340 -0.004 0.000 0.263 268 L C -2.961 173.835 176.870 -0.123 0.000 0.985 268 L CA -2.292 52.468 54.840 -0.133 0.000 0.868 268 L CB 1.870 43.773 42.059 -0.260 0.000 1.203 268 L HN -0.194 nan 8.230 nan 0.000 0.429 269 P HA 0.094 nan 4.420 nan 0.000 0.271 269 P C -0.863 176.451 177.300 0.022 0.000 1.226 269 P CA 0.164 63.319 63.100 0.091 0.000 0.765 269 P CB 0.795 32.553 31.700 0.096 0.000 0.835 270 E N 5.211 125.491 120.200 0.134 0.000 3.303 270 E HA 0.275 4.623 4.350 -0.004 0.000 0.215 270 E C -2.310 174.418 176.600 0.214 0.000 1.181 270 E CA -2.493 53.966 56.400 0.098 0.000 0.998 270 E CB 0.996 30.723 29.700 0.045 0.000 1.312 270 E HN 0.320 nan 8.360 nan 0.000 0.412 271 P HA 0.124 nan 4.420 nan 0.000 0.277 271 P C -0.733 176.731 177.300 0.274 0.000 1.240 271 P CA -0.228 62.901 63.100 0.047 0.000 0.798 271 P CB 1.147 32.415 31.700 -0.719 0.000 0.979 272 D N 1.728 122.326 120.400 0.329 0.000 2.414 272 D HA 0.042 4.679 4.640 -0.004 0.000 0.232 272 D C 1.102 177.610 176.300 0.347 0.000 1.070 272 D CA -0.694 53.537 54.000 0.384 0.000 0.839 272 D CB 1.756 42.791 40.800 0.391 0.000 1.079 272 D HN -0.041 nan 8.370 nan 0.000 0.521 273 V N 4.076 124.178 119.914 0.313 0.000 2.453 273 V HA -0.233 3.884 4.120 -0.004 0.000 0.252 273 V C 1.951 178.062 176.094 0.029 0.000 1.068 273 V CA 2.929 65.296 62.300 0.113 0.000 1.070 273 V CB -0.264 31.342 31.823 -0.362 0.000 0.664 273 V HN 0.671 nan 8.190 nan 0.000 0.461 274 S N 0.325 116.067 115.700 0.070 0.000 2.603 274 S HA -0.008 4.459 4.470 -0.004 0.000 0.220 274 S C 1.234 175.918 174.600 0.140 0.000 0.967 274 S CA 0.728 58.980 58.200 0.086 0.000 0.920 274 S CB -0.377 62.908 63.200 0.143 0.000 0.773 274 S HN 0.896 nan 8.310 nan 0.000 0.529 275 N N -0.273 118.530 118.700 0.171 0.000 2.166 275 N HA 0.198 4.936 4.740 -0.004 0.000 0.222 275 N C 1.028 176.665 175.510 0.211 0.000 1.282 275 N CA -0.270 52.859 53.050 0.133 0.000 0.890 275 N CB -0.432 38.110 38.487 0.092 0.000 1.114 275 N HN 0.244 nan 8.380 nan 0.000 0.494 276 I N 0.676 121.397 120.570 0.253 0.000 2.928 276 I HA 0.279 4.446 4.170 -0.004 0.000 0.266 276 I C 0.926 177.209 176.117 0.276 0.000 1.234 276 I CA 1.306 62.765 61.300 0.265 0.000 1.483 276 I CB -0.844 37.272 38.000 0.193 0.000 1.097 276 I HN 0.531 nan 8.210 nan 0.000 0.455 277 G N -0.192 108.788 108.800 0.299 0.000 2.174 277 G HA2 0.145 4.103 3.960 -0.004 0.000 0.140 277 G HA3 0.145 4.103 3.960 -0.004 0.000 0.140 277 G C 0.722 175.899 174.900 0.461 0.000 1.031 277 G CA -0.018 45.371 45.100 0.481 0.000 0.728 277 G HN 0.928 nan 8.290 nan 0.000 0.496 278 G N -0.867 108.075 108.800 0.237 0.000 2.642 278 G HA2 -0.099 3.859 3.960 -0.004 0.000 0.231 278 G HA3 -0.099 3.859 3.960 -0.004 0.000 0.231 278 G C 0.509 175.430 174.900 0.036 0.000 1.338 278 G CA 0.437 45.600 45.100 0.105 0.000 0.883 278 G HN 0.857 nan 8.290 nan 0.000 0.570 279 Y N 0.475 120.806 120.300 0.051 0.000 2.181 279 Y HA -0.058 4.490 4.550 -0.004 0.000 0.288 279 Y C 3.462 179.192 175.900 -0.282 0.000 1.146 279 Y CA 2.320 60.251 58.100 -0.282 0.000 1.164 279 Y CB -1.039 37.008 38.460 -0.689 0.000 0.982 279 Y HN 0.612 nan 8.280 nan 0.000 0.515 280 T N -0.635 114.014 114.554 0.158 0.000 2.597 280 T HA -0.238 4.110 4.350 -0.004 0.000 0.267 280 T C 1.867 176.452 174.700 -0.193 0.000 1.053 280 T CA 2.463 64.612 62.100 0.081 0.000 1.165 280 T CB -0.669 68.277 68.868 0.130 0.000 0.863 280 T HN 0.396 nan 8.240 nan 0.000 0.427 281 T N 1.123 115.563 114.554 -0.191 0.000 2.942 281 T HA 0.096 4.443 4.350 -0.004 0.000 0.265 281 T C 1.561 176.153 174.700 -0.180 0.000 1.062 281 T CA 0.489 62.426 62.100 -0.271 0.000 1.139 281 T CB -0.462 68.309 68.868 -0.162 0.000 0.883 281 T HN 0.349 nan 8.240 nan 0.000 0.468 282 F N 2.485 122.308 119.950 -0.211 0.000 2.095 282 F HA -0.164 4.362 4.527 -0.001 0.000 0.298 282 F C 2.472 178.107 175.800 -0.274 0.000 1.104 282 F CA 1.380 59.240 58.000 -0.233 0.000 1.232 282 F CB -0.038 38.855 39.000 -0.178 0.000 0.987 282 F HN -0.059 nan 8.300 nan 0.000 0.475 283 R N 0.237 120.725 120.500 -0.019 0.000 2.096 283 R HA -0.150 4.187 4.340 -0.004 0.000 0.235 283 R C 2.079 178.262 176.300 -0.195 0.000 1.127 283 R CA 1.679 57.697 56.100 -0.136 0.000 0.968 283 R CB -0.373 29.746 30.300 -0.302 0.000 0.861 283 R HN 0.311 nan 8.270 nan 0.000 0.440 284 K N 0.193 120.449 120.400 -0.240 0.000 2.148 284 K HA -0.051 4.267 4.320 -0.004 0.000 0.204 284 K C 1.971 178.405 176.600 -0.276 0.000 1.050 284 K CA 0.917 57.053 56.287 -0.251 0.000 0.942 284 K CB 0.076 32.396 32.500 -0.300 0.000 0.724 284 K HN -0.011 nan 8.250 nan 0.000 0.446 285 V N 1.139 120.823 119.914 -0.383 0.000 2.453 285 V HA -0.175 3.942 4.120 -0.004 0.000 0.247 285 V C 2.257 178.112 176.094 -0.399 0.000 1.048 285 V CA 1.840 63.838 62.300 -0.504 0.000 1.049 285 V CB -0.386 30.881 31.823 -0.927 0.000 0.672 285 V HN 0.326 nan 8.190 nan 0.000 0.457 286 A N 0.166 122.779 122.820 -0.346 0.000 1.933 286 A HA -0.112 4.205 4.320 -0.004 0.000 0.218 286 A C 2.418 179.996 177.584 -0.009 0.000 1.175 286 A CA 1.981 53.941 52.037 -0.128 0.000 0.628 286 A CB -0.698 18.273 19.000 -0.049 0.000 0.814 286 A HN 0.550 nan 8.150 nan 0.000 0.444 287 A N -0.340 122.421 122.820 -0.097 0.000 1.933 287 A HA -0.029 4.289 4.320 -0.004 0.000 0.218 287 A C 2.157 179.674 177.584 -0.112 0.000 1.175 287 A CA 1.448 53.421 52.037 -0.107 0.000 0.628 287 A CB -0.554 18.378 19.000 -0.113 0.000 0.814 287 A HN 0.473 nan 8.150 nan 0.000 0.444 288 L N -0.897 120.261 121.223 -0.108 0.000 2.046 288 L HA -0.186 4.151 4.340 -0.004 0.000 0.208 288 L C 3.080 179.915 176.870 -0.058 0.000 1.077 288 L CA 1.023 55.822 54.840 -0.067 0.000 0.747 288 L CB -0.456 41.578 42.059 -0.041 0.000 0.896 288 L HN 0.444 nan 8.230 nan 0.000 0.432 289 A N -0.552 122.237 122.820 -0.052 0.000 1.930 289 A HA -0.242 4.075 4.320 -0.004 0.000 0.217 289 A C 2.250 179.766 177.584 -0.115 0.000 1.175 289 A CA 1.716 53.750 52.037 -0.005 0.000 0.627 289 A CB -0.413 18.649 19.000 0.103 0.000 0.815 289 A HN 0.456 nan 8.150 nan 0.000 0.443 290 E N -0.211 119.796 120.200 -0.321 0.000 2.047 290 E HA -0.084 4.263 4.350 -0.004 0.000 0.191 290 E C 2.196 178.643 176.600 -0.254 0.000 0.987 290 E CA 0.860 56.929 56.400 -0.552 0.000 0.799 290 E CB -0.228 29.096 29.700 -0.625 0.000 0.752 290 E HN 0.534 nan 8.360 nan 0.000 0.449 291 A N 1.255 123.976 122.820 -0.164 0.000 1.940 291 A HA -0.169 4.149 4.320 -0.004 0.000 0.219 291 A C 1.841 179.381 177.584 -0.072 0.000 1.176 291 A CA 1.384 53.362 52.037 -0.099 0.000 0.631 291 A CB -0.435 18.525 19.000 -0.066 0.000 0.814 291 A HN 0.247 nan 8.150 nan 0.000 0.446 292 N N 0.076 118.738 118.700 -0.064 0.000 2.370 292 N HA -0.007 4.730 4.740 -0.004 0.000 0.198 292 N C 0.120 175.605 175.510 -0.042 0.000 1.156 292 N CA 0.389 53.414 53.050 -0.040 0.000 0.839 292 N CB -0.356 38.118 38.487 -0.022 0.000 0.989 292 N HN 0.594 nan 8.380 nan 0.000 0.468 296 L N 0.178 121.320 121.223 -0.135 0.000 2.438 296 L HA 0.777 5.115 4.340 -0.004 0.000 0.270 296 L C -0.489 176.331 176.870 -0.083 0.000 0.972 296 L CA 0.411 55.138 54.840 -0.188 0.000 0.831 296 L CB 1.930 43.731 42.059 -0.431 0.000 1.273 296 L HN 0.645 nan 8.230 nan 0.000 0.405 297 T N 1.898 116.436 114.554 -0.027 0.000 2.768 297 T HA 0.948 5.296 4.350 -0.004 0.000 0.268 297 T C -0.646 174.156 174.700 0.169 0.000 0.969 297 T CA 0.318 62.481 62.100 0.105 0.000 1.008 297 T CB 1.199 70.122 68.868 0.092 0.000 1.371 297 T HN 0.984 nan 8.240 nan 0.000 0.587 298 S N -0.066 115.797 115.700 0.272 0.000 2.643 298 S HA 0.500 4.968 4.470 -0.004 0.000 0.270 298 S C -1.712 173.098 174.600 0.349 0.000 1.166 298 S CA -0.892 57.501 58.200 0.321 0.000 0.815 298 S CB 1.462 64.871 63.200 0.347 0.000 1.139 298 S HN 0.952 nan 8.310 nan 0.000 0.472 299 H N -0.015 119.194 119.070 0.232 0.000 2.771 299 H HA 0.564 5.118 4.556 -0.003 0.000 0.361 299 H C 0.346 175.782 175.328 0.180 0.000 1.108 299 H CA 0.801 56.970 56.048 0.202 0.000 1.201 299 H CB 1.174 31.055 29.762 0.198 0.000 1.681 299 H HN 1.799 nan 8.280 nan 0.000 0.534 300 G N 1.874 110.451 108.800 -0.373 0.000 2.846 300 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.660 300 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.660 300 G C 0.587 175.422 174.900 -0.109 0.000 1.464 300 G CA 0.189 45.165 45.100 -0.207 0.000 0.891 300 G HN 1.704 nan 8.290 nan 0.000 0.552 301 V N -2.299 117.483 119.914 -0.221 0.000 5.451 301 V HA -0.331 3.787 4.120 -0.004 0.000 0.205 301 V C 1.927 177.921 176.094 -0.166 0.000 0.716 301 V CA 2.792 64.957 62.300 -0.225 0.000 0.575 301 V CB -2.222 29.433 31.823 -0.280 0.000 0.225 301 V HN 2.552 nan 8.190 nan 0.000 0.491 302 H N 0.046 119.017 119.070 -0.165 0.000 2.492 302 H HA -0.160 4.393 4.556 -0.004 0.000 0.296 302 H C 1.467 176.753 175.328 -0.070 0.000 1.095 302 H CA 1.885 57.866 56.048 -0.113 0.000 1.281 302 H CB -0.356 29.337 29.762 -0.116 0.000 1.374 302 H HN 0.690 nan 8.280 nan 0.000 0.545 303 D N 1.112 121.167 120.400 -0.576 0.000 2.144 303 D HA -0.079 4.559 4.640 -0.004 0.000 0.199 303 D C 2.391 178.628 176.300 -0.105 0.000 0.984 303 D CA 1.062 54.862 54.000 -0.334 0.000 0.834 303 D CB 0.203 40.854 40.800 -0.249 0.000 0.955 303 D HN 0.444 nan 8.370 nan 0.000 0.465 304 L N 0.506 121.663 121.223 -0.111 0.000 2.202 304 L HA -0.035 4.302 4.340 -0.004 0.000 0.205 304 L C 2.529 179.480 176.870 0.134 0.000 1.083 304 L CA 0.748 55.600 54.840 0.020 0.000 0.790 304 L CB -0.397 41.518 42.059 -0.241 0.000 0.942 304 L HN -0.070 nan 8.230 nan 0.000 0.452 305 T N -0.425 114.097 114.554 -0.054 0.000 2.867 305 T HA -0.178 4.169 4.350 -0.004 0.000 0.268 305 T C 1.969 176.645 174.700 -0.039 0.000 1.057 305 T CA 1.151 63.184 62.100 -0.112 0.000 1.136 305 T CB -0.247 68.547 68.868 -0.124 0.000 0.874 305 T HN 0.118 nan 8.240 nan 0.000 0.466 306 V N 1.998 121.887 119.914 -0.042 0.000 2.317 306 V HA -0.314 3.804 4.120 -0.004 0.000 0.251 306 V C 2.393 178.411 176.094 -0.126 0.000 1.065 306 V CA 1.937 64.168 62.300 -0.114 0.000 1.049 306 V CB -0.566 31.127 31.823 -0.216 0.000 0.651 306 V HN 0.626 nan 8.190 nan 0.000 0.450 307 H N -0.172 118.955 119.070 0.096 0.000 2.423 307 H HA -0.017 4.537 4.556 -0.004 0.000 0.297 307 H C 2.310 177.780 175.328 0.237 0.000 1.075 307 H CA 1.552 57.696 56.048 0.160 0.000 1.342 307 H CB -0.425 29.384 29.762 0.079 0.000 1.395 307 H HN 0.598 nan 8.280 nan 0.000 0.530 308 A N 1.339 124.315 122.820 0.259 0.000 1.841 308 A HA -0.100 4.217 4.320 -0.004 0.000 0.214 308 A C 2.614 180.260 177.584 0.105 0.000 1.195 308 A CA 1.041 53.127 52.037 0.082 0.000 0.611 308 A CB -0.954 17.767 19.000 -0.466 0.000 0.835 308 A HN 0.273 nan 8.150 nan 0.000 0.443 309 L N -0.629 120.628 121.223 0.055 0.000 2.275 309 L HA -0.116 4.222 4.340 -0.004 0.000 0.215 309 L C 2.668 179.592 176.870 0.089 0.000 1.119 309 L CA 0.719 55.604 54.840 0.075 0.000 0.790 309 L CB -0.384 41.710 42.059 0.059 0.000 0.919 309 L HN 0.443 nan 8.230 nan 0.000 0.443 310 A N -0.555 122.318 122.820 0.089 0.000 2.238 310 A HA -0.030 4.288 4.320 -0.004 0.000 0.208 310 A C 2.119 179.876 177.584 0.289 0.000 1.177 310 A CA 1.098 53.175 52.037 0.067 0.000 0.804 310 A CB -0.249 18.642 19.000 -0.182 0.000 0.823 310 A HN 0.459 nan 8.150 nan 0.000 0.482 311 S N -1.115 114.775 115.700 0.317 0.000 2.603 311 S HA 0.351 4.818 4.470 -0.004 0.000 0.232 311 S C 0.239 174.972 174.600 0.222 0.000 1.016 311 S CA 0.308 58.726 58.200 0.364 0.000 0.976 311 S CB -0.542 62.907 63.200 0.415 0.000 0.921 311 S HN 0.854 nan 8.310 nan 0.000 0.516 312 V N -1.077 118.907 119.914 0.118 0.000 2.628 312 V HA 0.672 4.789 4.120 -0.004 0.000 0.306 312 V C -2.116 173.807 176.094 -0.284 0.000 1.045 312 V CA -2.241 60.053 62.300 -0.009 0.000 0.905 312 V CB 1.881 33.709 31.823 0.008 0.000 0.997 312 V HN -0.053 nan 8.190 nan 0.000 0.436 313 P HA -0.071 nan 4.420 nan 0.000 0.225 313 P C 0.662 177.779 177.300 -0.304 0.000 1.156 313 P CA 1.373 63.903 63.100 -0.949 0.000 0.787 313 P CB -0.084 31.241 31.700 -0.625 0.000 0.802 314 H N -0.722 118.194 119.070 -0.256 0.000 2.505 314 H HA 0.293 4.847 4.556 -0.004 0.000 0.286 314 H C 0.491 175.783 175.328 -0.060 0.000 1.072 314 H CA -0.797 55.176 56.048 -0.125 0.000 1.141 314 H CB -0.830 28.872 29.762 -0.100 0.000 1.550 314 H HN 0.020 nan 8.280 nan 0.000 0.547 315 R N 0.328 120.676 120.500 -0.254 0.000 2.827 315 R HA 0.403 4.741 4.340 -0.004 0.000 0.269 315 R C 0.141 176.406 176.300 -0.059 0.000 1.048 315 R CA -0.024 55.978 56.100 -0.164 0.000 1.173 315 R CB -0.068 30.189 30.300 -0.071 0.000 1.070 315 R HN 0.167 nan 8.270 nan 0.000 0.498 316 T N -1.243 113.306 114.554 -0.009 0.000 2.647 316 T HA 0.417 4.765 4.350 -0.004 0.000 0.295 316 T C -0.618 174.126 174.700 0.073 0.000 1.126 316 T CA -0.806 61.280 62.100 -0.024 0.000 1.040 316 T CB 0.063 68.982 68.868 0.085 0.000 1.472 316 T HN 0.362 nan 8.240 nan 0.000 0.500 320 A N 5.376 127.818 122.820 -0.631 0.000 3.253 320 A HA 0.233 4.551 4.320 -0.004 0.000 0.290 320 A C 0.222 177.409 177.584 -0.662 0.000 0.950 320 A CA -0.559 50.987 52.037 -0.819 0.000 0.986 320 A CB -0.223 18.220 19.000 -0.928 0.000 1.104 320 A HN 0.699 nan 8.150 nan 0.000 0.481 326 H N -0.519 118.578 119.070 0.046 0.000 2.395 326 H HA 0.133 4.687 4.556 -0.004 0.000 0.299 326 H C 2.026 177.298 175.328 -0.094 0.000 1.070 326 H CA 0.950 56.984 56.048 -0.022 0.000 1.356 326 H CB 0.429 30.185 29.762 -0.010 0.000 1.401 326 H HN 0.498 nan 8.280 nan 0.000 0.524 327 A N 0.762 123.542 122.820 -0.067 0.000 2.084 327 A HA -0.169 4.149 4.320 -0.004 0.000 0.221 327 A C 0.338 177.646 177.584 -0.460 0.000 1.161 327 A CA 1.193 53.036 52.037 -0.322 0.000 0.653 327 A CB -0.553 18.137 19.000 -0.516 0.000 0.802 327 A HN 0.276 nan 8.150 nan 0.000 0.457 331 E N 2.483 122.656 120.200 -0.044 0.000 3.406 331 E HA 0.355 4.702 4.350 -0.004 0.000 0.210 331 E C -2.300 174.238 176.600 -0.104 0.000 1.167 331 E CA -1.543 54.822 56.400 -0.059 0.000 1.132 331 E CB 0.997 30.685 29.700 -0.020 0.000 1.309 331 E HN 0.604 nan 8.360 nan 0.000 0.424 335 V N 1.952 121.769 119.914 -0.162 0.000 2.348 335 V HA 0.609 4.726 4.120 -0.004 0.000 0.270 335 V C -0.129 175.841 176.094 -0.206 0.000 1.037 335 V CA -0.019 62.123 62.300 -0.264 0.000 0.872 335 V CB 0.957 32.423 31.823 -0.595 0.000 1.002 335 V HN 0.877 nan 8.190 nan 0.000 0.464 336 T N 3.292 117.757 114.554 -0.147 0.000 2.809 336 T HA 0.364 4.711 4.350 -0.004 0.000 0.284 336 T C -0.187 174.467 174.700 -0.077 0.000 0.992 336 T CA -0.485 61.554 62.100 -0.100 0.000 0.957 336 T CB 1.028 69.851 68.868 -0.074 0.000 0.942 336 T HN 0.755 nan 8.240 nan 0.000 0.439 337 D N 2.208 122.573 120.400 -0.058 0.000 2.751 337 D HA -0.207 4.431 4.640 -0.004 0.000 0.233 337 D C 1.325 177.614 176.300 -0.018 0.000 1.149 337 D CA 1.900 55.884 54.000 -0.027 0.000 0.682 337 D CB -1.409 39.379 40.800 -0.020 0.000 1.068 337 D HN 1.303 nan 8.370 nan 0.000 0.429 338 G N -2.199 106.578 108.800 -0.038 0.000 2.176 338 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.253 338 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.253 338 G C 0.477 175.385 174.900 0.013 0.000 0.979 338 G CA 0.431 45.534 45.100 0.005 0.000 0.641 338 G HN 0.622 nan 8.290 nan 0.000 0.530 339 C N -0.741 118.537 119.300 -0.037 0.000 2.973 339 C HA 0.948 5.406 4.460 -0.004 0.000 0.329 339 C C 0.583 175.529 174.990 -0.073 0.000 1.327 339 C CA -0.225 58.772 59.018 -0.035 0.000 1.632 339 C CB 1.633 29.349 27.740 -0.042 0.000 2.098 339 C HN 1.167 nan 8.230 nan 0.000 0.469 340 V N -0.860 119.014 119.914 -0.066 0.000 3.126 340 V HA 0.932 5.050 4.120 -0.004 0.000 0.314 340 V C -0.602 175.428 176.094 -0.106 0.000 1.138 340 V CA -0.310 61.946 62.300 -0.074 0.000 1.034 340 V CB 1.844 33.650 31.823 -0.028 0.000 1.075 340 V HN 0.811 nan 8.190 nan 0.000 0.442 341 S N 1.083 116.711 115.700 -0.120 0.000 2.647 341 S HA 0.781 5.249 4.470 -0.004 0.000 0.300 341 S C 0.002 174.479 174.600 -0.204 0.000 1.129 341 S CA -0.049 58.046 58.200 -0.175 0.000 1.029 341 S CB 1.326 64.443 63.200 -0.139 0.000 1.007 341 S HN 1.565 nan 8.310 nan 0.000 0.484 342 A N 5.495 128.110 122.820 -0.341 0.000 2.545 342 A HA 0.402 4.720 4.320 -0.004 0.000 0.253 342 A C -1.895 175.604 177.584 -0.142 0.000 1.074 342 A CA -0.727 51.076 52.037 -0.390 0.000 0.760 342 A CB -0.609 17.963 19.000 -0.712 0.000 1.005 342 A HN 0.507 nan 8.150 nan 0.000 0.506 343 P HA 0.099 nan 4.420 nan 0.000 0.269 343 P C -0.606 176.862 177.300 0.280 0.000 1.215 343 P CA -0.095 63.077 63.100 0.120 0.000 0.780 343 P CB 0.743 32.514 31.700 0.117 0.000 0.898 344 D N 1.073 121.612 120.400 0.232 0.000 2.395 344 D HA 0.109 4.747 4.640 -0.004 0.000 0.226 344 D C 0.699 177.077 176.300 0.128 0.000 1.146 344 D CA 0.169 54.318 54.000 0.249 0.000 0.830 344 D CB 0.019 40.942 40.800 0.204 0.000 0.958 344 D HN 0.243 nan 8.370 nan 0.000 0.501 345 R N 1.052 121.626 120.500 0.124 0.000 2.490 345 R HA 0.285 4.622 4.340 -0.004 0.000 0.278 345 R C -2.377 173.936 176.300 0.021 0.000 1.069 345 R CA -1.557 54.583 56.100 0.066 0.000 1.080 345 R CB 0.250 30.596 30.300 0.077 0.000 1.030 345 R HN -0.140 nan 8.270 nan 0.000 0.491 346 P HA -0.035 nan 4.420 nan 0.000 0.261 346 P C 0.219 177.452 177.300 -0.112 0.000 1.183 346 P CA 1.071 64.126 63.100 -0.074 0.000 0.761 346 P CB 0.622 32.287 31.700 -0.058 0.000 0.785 347 G N 3.225 111.906 108.800 -0.199 0.000 2.508 347 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.220 347 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.220 347 G C 0.728 175.407 174.900 -0.368 0.000 1.287 347 G CA 0.186 45.104 45.100 -0.303 0.000 0.916 347 G HN 0.727 nan 8.290 nan 0.000 0.574 348 H N 0.504 119.450 119.070 -0.206 0.000 2.551 348 H HA 0.347 4.900 4.556 -0.004 0.000 0.266 348 H C 2.023 177.434 175.328 0.138 0.000 0.964 348 H CA 0.655 56.557 56.048 -0.244 0.000 1.180 348 H CB 0.193 29.992 29.762 0.062 0.000 1.408 348 H HN 2.332 nan 8.280 nan 0.000 0.563 349 G N 1.243 110.274 108.800 0.385 0.000 2.155 349 G HA2 -0.309 3.649 3.960 -0.004 0.000 0.257 349 G HA3 -0.309 3.649 3.960 -0.004 0.000 0.257 349 G C 0.098 175.182 174.900 0.308 0.000 0.983 349 G CA 0.365 45.648 45.100 0.305 0.000 0.676 349 G HN 0.337 nan 8.290 nan 0.000 0.528 350 V N 0.502 120.677 119.914 0.435 0.000 2.465 350 V HA 0.580 4.697 4.120 -0.004 0.000 0.279 350 V C 0.488 176.710 176.094 0.214 0.000 1.045 350 V CA -0.533 61.865 62.300 0.164 0.000 0.938 350 V CB 1.782 33.551 31.823 -0.091 0.000 0.986 350 V HN 0.253 nan 8.190 nan 0.000 0.467 351 V N 6.721 126.712 119.914 0.128 0.000 2.483 351 V HA 0.476 4.594 4.120 -0.004 0.000 0.297 351 V C -0.257 175.866 176.094 0.048 0.000 1.027 351 V CA -0.486 61.891 62.300 0.129 0.000 0.855 351 V CB 1.777 33.666 31.823 0.110 0.000 0.995 351 V HN 0.628 nan 8.190 nan 0.000 0.424 352 L N 3.328 124.562 121.223 0.018 0.000 2.322 352 L HA 0.537 4.874 4.340 -0.004 0.000 0.279 352 L C 0.219 176.986 176.870 -0.172 0.000 1.036 352 L CA -0.527 54.188 54.840 -0.207 0.000 0.807 352 L CB 1.606 43.309 42.059 -0.592 0.000 1.226 352 L HN 0.580 nan 8.230 nan 0.000 0.433 353 D N 2.198 122.504 120.400 -0.156 0.000 2.470 353 D HA 0.048 4.685 4.640 -0.004 0.000 0.226 353 D C 0.771 176.999 176.300 -0.119 0.000 1.196 353 D CA -0.127 53.848 54.000 -0.041 0.000 0.979 353 D CB 0.385 41.193 40.800 0.013 0.000 1.059 353 D HN 0.305 nan 8.370 nan 0.000 0.515 354 F N 1.573 121.518 119.950 -0.009 0.000 2.494 354 F HA -0.071 4.453 4.527 -0.004 0.000 0.298 354 F C 2.183 177.995 175.800 0.020 0.000 1.106 354 F CA 0.662 58.651 58.000 -0.019 0.000 1.452 354 F CB 0.184 39.204 39.000 0.032 0.000 1.085 354 F HN 0.379 nan 8.300 nan 0.000 0.569 355 E N -0.068 120.227 120.200 0.159 0.000 2.016 355 E HA -0.194 4.154 4.350 -0.004 0.000 0.190 355 E C 2.323 178.978 176.600 0.092 0.000 0.985 355 E CA 0.764 57.236 56.400 0.121 0.000 0.802 355 E CB -0.190 29.565 29.700 0.091 0.000 0.762 355 E HN 0.257 nan 8.360 nan 0.000 0.448 356 R N 0.817 121.365 120.500 0.079 0.000 2.096 356 R HA -0.117 4.220 4.340 -0.004 0.000 0.235 356 R C 2.349 178.699 176.300 0.082 0.000 1.127 356 R CA 0.931 57.100 56.100 0.115 0.000 0.968 356 R CB -0.136 30.261 30.300 0.161 0.000 0.861 356 R HN 0.156 nan 8.270 nan 0.000 0.440 357 L N -0.470 120.690 121.223 -0.105 0.000 2.093 357 L HA -0.043 4.295 4.340 -0.004 0.000 0.208 357 L C 2.510 179.372 176.870 -0.014 0.000 1.085 357 L CA 1.133 55.703 54.840 -0.449 0.000 0.755 357 L CB -0.702 40.679 42.059 -1.129 0.000 0.904 357 L HN 0.457 nan 8.230 nan 0.000 0.435 358 G N 0.116 109.010 108.800 0.158 0.000 2.503 358 G HA2 -0.352 3.605 3.960 -0.004 0.000 0.221 358 G HA3 -0.352 3.605 3.960 -0.004 0.000 0.221 358 G C 1.671 176.689 174.900 0.197 0.000 1.131 358 G CA 0.899 46.166 45.100 0.279 0.000 0.756 358 G HN 0.341 nan 8.290 nan 0.000 0.572 359 R N 0.110 120.687 120.500 0.129 0.000 2.293 359 R HA 0.081 4.418 4.340 -0.004 0.000 0.219 359 R C 1.397 177.753 176.300 0.093 0.000 1.091 359 R CA 0.782 56.938 56.100 0.094 0.000 1.004 359 R CB -0.205 30.142 30.300 0.079 0.000 0.865 359 R HN 0.450 nan 8.270 nan 0.000 0.469 360 L N 0.170 121.478 121.223 0.141 0.000 2.858 360 L HA 0.369 4.707 4.340 -0.004 0.000 0.251 360 L C 0.638 177.602 176.870 0.157 0.000 1.149 360 L CA -0.422 54.495 54.840 0.129 0.000 0.955 360 L CB 0.629 42.728 42.059 0.066 0.000 1.289 360 L HN 0.056 nan 8.230 nan 0.000 0.542 361 A N 0.968 123.869 122.820 0.135 0.000 2.492 361 A HA 0.378 4.695 4.320 -0.004 0.000 0.236 361 A C 0.202 177.737 177.584 -0.081 0.000 1.078 361 A CA 0.167 52.127 52.037 -0.129 0.000 0.773 361 A CB 0.415 19.320 19.000 -0.158 0.000 1.023 361 A HN 0.110 nan 8.150 nan 0.000 0.504 362 V N 0.000 119.841 119.914 -0.122 0.000 2.409 362 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 362 V CA 0.000 62.261 62.300 -0.064 0.000 1.235 362 V CB 0.000 31.793 31.823 -0.049 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556