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 3bwn_1_B DATA FIRST_RESID 17 DATA SEQUENCE NIPMSDFVVN LDHGDPTAYE EYWRKMGDRC TVTIRGCDLM SYFSDMTNLC DATA SEQUENCE WFLEPELEDA IKDLHGVVGN AATEDRYIVV GTGSTQLCQA AVHALSSLAR DATA SEQUENCE SQPVSVVAAA PFYSTYVEET TYVRSGMYKW EGDAWGFDKK GPYIELVTSP DATA SEQUENCE NNPDGTIRET VVNRPDDDEA KVIHDFAYYW PHYTPITRRQ DHDIMLFTFS DATA SEQUENCE KITGHAGSRI GWALVKDKEV AKKMVEYIIV NSIGVSKESQ VRTAKILNVL DATA SEQUENCE KETCKSESES ENFFKYGREM MKNRWEKLRE VVKESDAFTL PKYPEAFCNY DATA SEQUENCE FGKSLESYPA FAWLGTKEET DLVSELRRHK VMSRAGERCG SDKKHVRVSM DATA SEQUENCE LSREDVFNVF LERLANMKL 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 17 N HA 0.000 nan 4.740 nan 0.000 0.220 17 N C 0.000 175.525 175.510 0.024 0.000 1.280 17 N CA 0.000 53.062 53.050 0.020 0.000 0.885 17 N CB 0.000 38.497 38.487 0.017 0.000 1.341 18 I N 1.304 121.894 120.570 0.034 0.000 2.662 18 I HA 0.337 4.507 4.170 0.000 0.000 0.285 18 I C -2.173 173.972 176.117 0.046 0.000 1.161 18 I CA -1.450 59.875 61.300 0.043 0.000 1.415 18 I CB -1.024 37.010 38.000 0.057 0.000 1.385 18 I HN -0.093 nan 8.210 nan 0.000 0.552 19 P HA 0.164 nan 4.420 nan 0.000 0.269 19 P C 0.626 177.962 177.300 0.060 0.000 1.209 19 P CA -0.343 62.780 63.100 0.038 0.000 0.776 19 P CB 0.569 32.288 31.700 0.031 0.000 0.876 20 M N 2.195 121.820 119.600 0.042 0.000 2.632 20 M HA -0.118 4.362 4.480 0.000 0.000 0.256 20 M C 1.427 177.785 176.300 0.096 0.000 1.080 20 M CA 1.200 56.531 55.300 0.052 0.000 1.084 20 M CB -0.656 31.921 32.600 -0.038 0.000 1.439 20 M HN 0.386 nan 8.290 nan 0.000 0.509 21 S N -1.926 113.820 115.700 0.076 0.000 2.555 21 S HA -0.032 4.438 4.470 0.000 0.000 0.230 21 S C 1.184 175.842 174.600 0.096 0.000 0.978 21 S CA 0.889 59.138 58.200 0.081 0.000 0.934 21 S CB -0.212 63.019 63.200 0.052 0.000 0.766 21 S HN 0.450 nan 8.310 nan 0.000 0.533 22 D N 0.117 120.584 120.400 0.112 0.000 2.423 22 D HA 0.259 4.899 4.640 0.000 0.000 0.208 22 D C -0.053 176.322 176.300 0.124 0.000 1.068 22 D CA -0.354 53.703 54.000 0.094 0.000 0.860 22 D CB -0.150 40.690 40.800 0.068 0.000 0.992 22 D HN 0.481 nan 8.370 nan 0.000 0.504 23 F N 2.461 122.425 119.950 0.024 0.000 2.590 23 F HA 0.024 4.551 4.527 0.000 0.000 0.389 23 F C 0.111 175.933 175.800 0.035 0.000 1.049 23 F CA -0.195 57.822 58.000 0.029 0.000 1.199 23 F CB 0.465 39.482 39.000 0.028 0.000 1.058 23 F HN -0.371 nan 8.300 nan 0.000 0.556 24 V N 7.625 127.263 119.914 -0.459 0.000 2.498 24 V HA 0.149 4.269 4.120 0.000 0.000 0.279 24 V C -0.110 175.646 176.094 -0.563 0.000 1.048 24 V CA -0.715 61.380 62.300 -0.342 0.000 0.967 24 V CB 1.152 32.842 31.823 -0.222 0.000 0.988 24 V HN 0.524 nan 8.190 nan 0.000 0.473 25 V N 5.047 124.882 119.914 -0.132 0.000 2.318 25 V HA 0.271 4.391 4.120 0.000 0.000 0.271 25 V C 0.332 176.396 176.094 -0.051 0.000 1.030 25 V CA -0.457 61.858 62.300 0.025 0.000 0.844 25 V CB 1.088 33.036 31.823 0.208 0.000 1.015 25 V HN 0.857 nan 8.190 nan 0.000 0.460 26 N N 5.574 124.216 118.700 -0.096 0.000 2.558 26 N HA 0.314 5.054 4.740 0.000 0.000 0.233 26 N C 0.068 175.415 175.510 -0.272 0.000 1.038 26 N CA -0.181 52.783 53.050 -0.143 0.000 0.934 26 N CB 0.916 39.362 38.487 -0.068 0.000 1.175 26 N HN 0.627 nan 8.380 nan 0.000 0.512 27 L N 1.959 123.031 121.223 -0.252 0.000 2.928 27 L HA 0.203 4.543 4.340 0.000 0.000 0.246 27 L C 1.032 177.782 176.870 -0.201 0.000 1.239 27 L CA -0.076 54.593 54.840 -0.284 0.000 1.035 27 L CB 0.239 42.079 42.059 -0.364 0.000 1.360 27 L HN 0.405 nan 8.230 nan 0.000 0.529 28 D N -0.194 120.068 120.400 -0.229 0.000 2.144 28 D HA -0.101 4.539 4.640 0.000 0.000 0.207 28 D C 0.983 177.292 176.300 0.015 0.000 0.970 28 D CA 0.562 54.519 54.000 -0.072 0.000 0.853 28 D CB 0.251 41.037 40.800 -0.023 0.000 1.007 28 D HN 0.501 nan 8.370 nan 0.000 0.469 29 H N -2.182 116.949 119.070 0.102 0.000 2.547 29 H HA 0.524 5.080 4.556 0.001 0.000 0.362 29 H C 0.746 176.182 175.328 0.181 0.000 1.181 29 H CA -0.415 55.712 56.048 0.132 0.000 1.376 29 H CB 1.254 31.064 29.762 0.080 0.000 1.488 29 H HN 0.007 nan 8.280 nan 0.000 0.583 30 G N 0.882 109.930 108.800 0.414 0.000 3.949 30 G HA2 0.016 3.977 3.960 0.000 0.000 0.295 30 G HA3 0.016 3.977 3.960 0.000 0.000 0.295 30 G C -0.426 174.612 174.900 0.229 0.000 1.286 30 G CA -0.431 44.835 45.100 0.278 0.000 1.171 30 G HN 0.788 nan 8.290 nan 0.000 0.586 31 D N 2.033 122.673 120.400 0.400 0.000 2.426 31 D HA 0.083 4.724 4.640 0.000 0.000 0.261 31 D C -1.572 174.817 176.300 0.148 0.000 1.245 31 D CA -1.593 52.549 54.000 0.238 0.000 0.917 31 D CB 1.303 42.218 40.800 0.191 0.000 1.123 31 D HN 0.142 nan 8.370 nan 0.000 0.508 32 P HA 0.047 nan 4.420 nan 0.000 0.220 32 P C 0.561 177.938 177.300 0.128 0.000 1.806 32 P CA -0.126 63.059 63.100 0.143 0.000 0.976 32 P CB -0.404 31.465 31.700 0.281 0.000 1.952 33 T N -2.893 111.707 114.554 0.077 0.000 3.113 33 T HA 0.018 4.368 4.350 0.000 0.000 0.263 33 T C 1.786 176.510 174.700 0.041 0.000 1.143 33 T CA 0.696 62.841 62.100 0.075 0.000 1.090 33 T CB -0.397 68.518 68.868 0.078 0.000 0.922 33 T HN 0.096 nan 8.240 nan 0.000 0.521 34 A N 0.904 123.678 122.820 -0.076 0.000 1.986 34 A HA -0.073 4.247 4.320 0.000 0.000 0.220 34 A C 1.696 179.209 177.584 -0.119 0.000 1.171 34 A CA 1.250 53.166 52.037 -0.200 0.000 0.640 34 A CB -1.012 17.718 19.000 -0.450 0.000 0.811 34 A HN 0.688 nan 8.150 nan 0.000 0.451 35 Y N -0.782 119.634 120.300 0.193 0.000 2.466 35 Y HA 0.305 4.855 4.550 0.000 0.000 0.272 35 Y C 2.526 178.627 175.900 0.335 0.000 1.169 35 Y CA 0.552 58.827 58.100 0.292 0.000 1.285 35 Y CB -0.777 37.933 38.460 0.417 0.000 1.078 35 Y HN 0.506 nan 8.280 nan 0.000 0.523 36 E N 0.960 121.362 120.200 0.336 0.000 2.028 36 E HA -0.244 4.106 4.350 0.000 0.000 0.191 36 E C 1.884 178.619 176.600 0.225 0.000 0.988 36 E CA 1.589 58.149 56.400 0.266 0.000 0.799 36 E CB -0.600 29.190 29.700 0.150 0.000 0.755 36 E HN 0.468 nan 8.360 nan 0.000 0.447 37 E N -0.599 119.704 120.200 0.170 0.000 2.065 37 E HA -0.224 4.126 4.350 0.000 0.000 0.201 37 E C 1.906 178.533 176.600 0.045 0.000 1.016 37 E CA 1.874 58.339 56.400 0.108 0.000 0.818 37 E CB -0.699 29.072 29.700 0.118 0.000 0.749 37 E HN 0.704 nan 8.360 nan 0.000 0.453 38 Y N -0.653 119.576 120.300 -0.119 0.000 2.069 38 Y HA -0.281 4.269 4.550 0.000 0.000 0.278 38 Y C 1.877 177.565 175.900 -0.353 0.000 1.175 38 Y CA 2.508 60.346 58.100 -0.437 0.000 1.134 38 Y CB -0.710 37.286 38.460 -0.773 0.000 0.965 38 Y HN 0.174 nan 8.280 nan 0.000 0.498 39 W N 0.410 121.705 121.300 -0.008 0.000 2.425 39 W HA -0.064 4.596 4.660 0.001 0.000 0.277 39 W C 2.766 179.213 176.519 -0.120 0.000 1.231 39 W CA 1.291 58.581 57.345 -0.091 0.000 1.248 39 W CB -0.312 29.197 29.460 0.080 0.000 1.117 39 W HN -0.021 nan 8.180 nan 0.000 0.568 40 R N 1.507 122.068 120.500 0.100 0.000 2.066 40 R HA -0.134 4.206 4.340 0.000 0.000 0.232 40 R C 1.694 177.967 176.300 -0.044 0.000 1.131 40 R CA 1.433 57.559 56.100 0.042 0.000 0.955 40 R CB -0.301 30.025 30.300 0.044 0.000 0.851 40 R HN 0.081 nan 8.270 nan 0.000 0.432 41 K N -0.178 120.141 120.400 -0.135 0.000 2.504 41 K HA -0.028 4.292 4.320 0.000 0.000 0.195 41 K C 1.648 178.122 176.600 -0.211 0.000 1.036 41 K CA 0.469 56.656 56.287 -0.167 0.000 0.984 41 K CB 0.142 32.525 32.500 -0.195 0.000 0.788 41 K HN 0.254 nan 8.250 nan 0.000 0.488 42 M N -0.030 119.426 119.600 -0.241 0.000 2.514 42 M HA 0.043 4.523 4.480 0.000 0.000 0.258 42 M C 1.264 177.519 176.300 -0.074 0.000 1.119 42 M CA 0.717 55.894 55.300 -0.205 0.000 1.111 42 M CB -0.655 31.819 32.600 -0.211 0.000 1.390 42 M HN 0.324 nan 8.290 nan 0.000 0.475 43 G N 1.734 110.510 108.800 -0.039 0.000 2.566 43 G HA2 -0.345 3.615 3.960 0.000 0.000 0.280 43 G HA3 -0.345 3.615 3.960 0.000 0.000 0.280 43 G C 0.109 175.012 174.900 0.006 0.000 1.225 43 G CA 0.602 45.694 45.100 -0.013 0.000 0.966 43 G HN 0.391 nan 8.290 nan 0.000 0.560 44 D N 0.894 121.294 120.400 -0.001 0.000 2.269 44 D HA 0.042 4.682 4.640 0.000 0.000 0.208 44 D C 2.460 178.761 176.300 0.002 0.000 0.963 44 D CA 1.280 55.281 54.000 0.002 0.000 0.864 44 D CB -0.150 40.648 40.800 -0.003 0.000 0.936 44 D HN 0.697 nan 8.370 nan 0.000 0.505 45 R N 0.162 120.663 120.500 0.002 0.000 2.159 45 R HA -0.081 4.260 4.340 0.000 0.000 0.237 45 R C 1.337 177.643 176.300 0.010 0.000 1.131 45 R CA 1.093 57.195 56.100 0.003 0.000 0.982 45 R CB -0.983 29.317 30.300 0.001 0.000 0.868 45 R HN 0.211 nan 8.270 nan 0.000 0.453 46 C N 0.902 120.218 119.300 0.028 0.000 2.485 46 C HA 0.092 4.552 4.460 0.000 0.000 0.277 46 C C 0.875 175.857 174.990 -0.013 0.000 1.376 46 C CA 0.105 59.138 59.018 0.025 0.000 1.759 46 C CB -0.566 27.227 27.740 0.089 0.000 1.970 46 C HN 0.498 nan 8.230 nan 0.000 0.509 47 T N 1.470 116.021 114.554 -0.005 0.000 2.934 47 T HA 0.196 4.546 4.350 0.000 0.000 0.321 47 T C -0.218 174.464 174.700 -0.030 0.000 1.080 47 T CA 0.665 62.757 62.100 -0.014 0.000 1.132 47 T CB 0.512 69.376 68.868 -0.007 0.000 1.039 47 T HN 0.126 nan 8.240 nan 0.000 0.543 48 V N 3.066 122.960 119.914 -0.034 0.000 2.588 48 V HA 0.492 4.612 4.120 0.000 0.000 0.304 48 V C 0.028 176.104 176.094 -0.030 0.000 1.042 48 V CA -0.688 61.587 62.300 -0.042 0.000 0.877 48 V CB 2.395 34.183 31.823 -0.059 0.000 0.996 48 V HN 1.042 nan 8.190 nan 0.000 0.425 49 T N 6.361 120.898 114.554 -0.028 0.000 2.841 49 T HA 0.731 5.081 4.350 0.000 0.000 0.285 49 T C -0.635 174.052 174.700 -0.022 0.000 0.991 49 T CA -0.199 61.888 62.100 -0.021 0.000 0.966 49 T CB 1.145 70.002 68.868 -0.018 0.000 0.962 49 T HN 0.395 nan 8.240 nan 0.000 0.438 50 I N 2.888 123.447 120.570 -0.019 0.000 2.512 50 I HA 0.433 4.603 4.170 0.000 0.000 0.287 50 I C 0.060 176.168 176.117 -0.016 0.000 1.069 50 I CA -0.868 60.421 61.300 -0.019 0.000 1.056 50 I CB 1.948 39.935 38.000 -0.021 0.000 1.229 50 I HN 0.295 nan 8.210 nan 0.000 0.429 51 R N 3.177 123.668 120.500 -0.015 0.000 2.536 51 R HA 0.391 4.731 4.340 0.000 0.000 0.279 51 R C 1.283 177.575 176.300 -0.014 0.000 1.001 51 R CA -0.462 55.630 56.100 -0.013 0.000 1.027 51 R CB 1.229 31.522 30.300 -0.011 0.000 1.096 51 R HN 0.865 nan 8.270 nan 0.000 0.502 52 G N 0.740 109.533 108.800 -0.013 0.000 2.550 52 G HA2 -0.333 3.627 3.960 0.000 0.000 0.222 52 G HA3 -0.333 3.627 3.960 0.000 0.000 0.222 52 G C 1.168 176.059 174.900 -0.016 0.000 1.113 52 G CA 1.441 46.533 45.100 -0.014 0.000 0.748 52 G HN 0.774 nan 8.290 nan 0.000 0.585 53 C N -0.546 118.746 119.300 -0.013 0.000 2.855 53 C HA 0.421 4.881 4.460 0.000 0.000 0.279 53 C C -0.087 174.896 174.990 -0.012 0.000 1.270 53 C CA -1.488 57.523 59.018 -0.013 0.000 1.702 53 C CB -0.571 27.163 27.740 -0.009 0.000 1.949 53 C HN 0.135 nan 8.230 nan 0.000 0.618 54 D N 1.047 121.439 120.400 -0.014 0.000 2.312 54 D HA 0.442 5.083 4.640 0.000 0.000 0.248 54 D C 1.029 177.319 176.300 -0.015 0.000 1.086 54 D CA -0.037 53.956 54.000 -0.011 0.000 0.948 54 D CB 0.797 41.589 40.800 -0.013 0.000 1.162 54 D HN 0.407 nan 8.370 nan 0.000 0.446 55 L N -0.387 120.831 121.223 -0.008 0.000 4.001 55 L HA -0.297 4.043 4.340 0.000 0.000 0.413 55 L C 1.448 178.299 176.870 -0.031 0.000 1.185 55 L CA 0.202 55.036 54.840 -0.009 0.000 0.963 55 L CB -1.571 40.480 42.059 -0.012 0.000 1.976 55 L HN 0.472 nan 8.230 nan 0.000 0.939 56 M N -1.036 118.543 119.600 -0.035 0.000 2.200 56 M HA -0.036 4.444 4.480 0.000 0.000 0.265 56 M C 1.455 177.687 176.300 -0.113 0.000 1.066 56 M CA 1.212 56.470 55.300 -0.070 0.000 1.127 56 M CB 0.057 32.626 32.600 -0.051 0.000 1.379 56 M HN 0.419 nan 8.290 nan 0.000 0.420 57 S N -0.790 114.880 115.700 -0.051 0.000 2.585 57 S HA 0.048 4.518 4.470 0.000 0.000 0.273 57 S C 0.737 175.267 174.600 -0.116 0.000 1.339 57 S CA -0.398 57.781 58.200 -0.036 0.000 1.028 57 S CB 0.482 63.760 63.200 0.131 0.000 0.906 57 S HN 0.278 nan 8.310 nan 0.000 0.528 58 Y N 2.163 122.335 120.300 -0.214 0.000 2.256 58 Y HA -0.050 4.500 4.550 0.000 0.000 0.288 58 Y C 0.453 176.176 175.900 -0.296 0.000 1.155 58 Y CA 0.883 58.736 58.100 -0.412 0.000 1.203 58 Y CB -0.002 37.912 38.460 -0.910 0.000 0.980 58 Y HN 0.519 nan 8.280 nan 0.000 0.530 59 F N -1.539 118.618 119.950 0.345 0.000 2.399 59 F HA 0.263 4.790 4.527 0.000 0.000 0.334 59 F C 1.136 177.100 175.800 0.273 0.000 1.097 59 F CA -0.431 57.776 58.000 0.345 0.000 1.076 59 F CB 1.265 40.319 39.000 0.089 0.000 1.162 59 F HN -0.356 nan 8.300 nan 0.000 0.495 60 S N -0.402 115.586 115.700 0.480 0.000 2.502 60 S HA 0.026 4.496 4.470 0.000 0.000 0.228 60 S C -0.432 174.305 174.600 0.229 0.000 1.061 60 S CA 0.475 58.845 58.200 0.285 0.000 0.935 60 S CB 0.115 63.454 63.200 0.231 0.000 0.809 60 S HN 0.712 nan 8.310 nan 0.000 0.510 61 D N -0.032 120.532 120.400 0.273 0.000 2.266 61 D HA 0.171 4.812 4.640 0.000 0.000 0.218 61 D C 0.129 176.543 176.300 0.191 0.000 1.311 61 D CA -0.170 53.935 54.000 0.175 0.000 0.918 61 D CB 0.150 41.024 40.800 0.122 0.000 1.530 61 D HN -0.163 nan 8.370 nan 0.000 0.514 62 M N 1.234 120.897 119.600 0.105 0.000 2.557 62 M HA -0.007 4.473 4.480 0.000 0.000 0.259 62 M C 1.652 177.983 176.300 0.051 0.000 1.086 62 M CA 0.823 56.145 55.300 0.037 0.000 1.096 62 M CB -0.919 31.606 32.600 -0.125 0.000 1.424 62 M HN 0.318 nan 8.290 nan 0.000 0.488 63 T N 0.697 115.285 114.554 0.058 0.000 2.737 63 T HA -0.042 4.308 4.350 0.000 0.000 0.265 63 T C 0.889 175.635 174.700 0.076 0.000 1.038 63 T CA 0.603 62.735 62.100 0.053 0.000 1.144 63 T CB -0.190 68.705 68.868 0.044 0.000 0.866 63 T HN 0.489 nan 8.240 nan 0.000 0.434 64 N N 1.175 119.931 118.700 0.094 0.000 2.508 64 N HA 0.131 4.871 4.740 0.000 0.000 0.264 64 N C 0.869 176.432 175.510 0.088 0.000 1.216 64 N CA -0.496 52.605 53.050 0.086 0.000 0.943 64 N CB 0.964 39.487 38.487 0.060 0.000 1.113 64 N HN 0.028 nan 8.380 nan 0.000 0.447 65 L N 2.363 123.617 121.223 0.051 0.000 2.042 65 L HA -0.084 4.256 4.340 0.000 0.000 0.210 65 L C 0.969 177.778 176.870 -0.103 0.000 1.076 65 L CA 1.562 56.391 54.840 -0.019 0.000 0.749 65 L CB -0.061 41.916 42.059 -0.137 0.000 0.893 65 L HN 0.577 nan 8.230 nan 0.000 0.432 66 C N 2.134 121.313 119.300 -0.201 0.000 2.158 66 C HA 0.170 4.630 4.460 0.000 0.000 0.350 66 C C 1.488 176.182 174.990 -0.494 0.000 1.064 66 C CA -0.883 57.788 59.018 -0.579 0.000 1.507 66 C CB -1.386 26.014 27.740 -0.568 0.000 1.934 66 C HN 0.732 nan 8.230 nan 0.000 0.479 67 W N 3.937 125.069 121.300 -0.281 0.000 2.961 67 W HA 0.105 4.766 4.660 0.001 0.000 0.240 67 W C 0.548 177.115 176.519 0.081 0.000 1.305 67 W CA -0.493 56.835 57.345 -0.028 0.000 1.465 67 W CB -1.068 28.472 29.460 0.132 0.000 1.135 67 W HN 0.813 nan 8.180 nan 0.000 0.688 68 F N -0.007 119.931 119.950 -0.019 0.000 2.639 68 F HA 0.440 4.967 4.527 0.000 0.000 0.302 68 F C 0.058 175.878 175.800 0.034 0.000 1.097 68 F CA -1.004 57.015 58.000 0.032 0.000 1.294 68 F CB -0.939 37.906 39.000 -0.260 0.000 1.027 68 F HN -0.222 nan 8.300 nan 0.000 0.550 69 L N 1.937 123.163 121.223 0.005 0.000 2.275 69 L HA 0.493 4.833 4.340 0.000 0.000 0.288 69 L C -0.221 176.678 176.870 0.048 0.000 1.046 69 L CA -0.758 54.091 54.840 0.015 0.000 0.805 69 L CB 0.953 42.964 42.059 -0.079 0.000 1.193 69 L HN 0.042 nan 8.230 nan 0.000 0.426 70 E N 6.342 126.566 120.200 0.041 0.000 2.290 70 E HA 0.285 4.635 4.350 0.000 0.000 0.277 70 E C -1.968 174.626 176.600 -0.010 0.000 1.035 70 E CA -1.893 54.523 56.400 0.026 0.000 0.873 70 E CB 1.378 31.084 29.700 0.010 0.000 1.029 70 E HN 0.475 nan 8.360 nan 0.000 0.419 71 P HA -0.169 nan 4.420 nan 0.000 0.216 71 P C 0.542 177.813 177.300 -0.048 0.000 1.150 71 P CA 1.017 64.105 63.100 -0.020 0.000 0.837 71 P CB 0.310 32.008 31.700 -0.004 0.000 0.786 72 E N -0.867 119.302 120.200 -0.051 0.000 2.118 72 E HA -0.185 4.166 4.350 0.000 0.000 0.195 72 E C 1.833 178.363 176.600 -0.117 0.000 0.992 72 E CA 1.029 57.384 56.400 -0.076 0.000 0.804 72 E CB -0.666 28.991 29.700 -0.072 0.000 0.741 72 E HN 0.227 nan 8.360 nan 0.000 0.458 73 L N 1.126 122.272 121.223 -0.128 0.000 2.127 73 L HA -0.018 4.322 4.340 0.000 0.000 0.203 73 L C 2.197 178.934 176.870 -0.222 0.000 1.080 73 L CA 1.540 56.264 54.840 -0.193 0.000 0.768 73 L CB -0.352 41.605 42.059 -0.171 0.000 0.924 73 L HN -0.018 nan 8.230 nan 0.000 0.444 74 E N -0.292 119.816 120.200 -0.153 0.000 2.086 74 E HA -0.304 4.046 4.350 0.000 0.000 0.200 74 E C 1.646 178.158 176.600 -0.146 0.000 1.012 74 E CA 1.913 58.227 56.400 -0.142 0.000 0.812 74 E CB -0.001 29.653 29.700 -0.076 0.000 0.743 74 E HN 0.550 nan 8.360 nan 0.000 0.453 75 D N -0.302 120.028 120.400 -0.118 0.000 2.123 75 D HA -0.160 4.480 4.640 0.000 0.000 0.196 75 D C 1.759 177.981 176.300 -0.130 0.000 0.992 75 D CA 1.413 55.353 54.000 -0.099 0.000 0.833 75 D CB -0.394 40.358 40.800 -0.079 0.000 0.954 75 D HN 0.288 nan 8.370 nan 0.000 0.455 76 A N 1.061 123.772 122.820 -0.181 0.000 1.877 76 A HA -0.150 4.170 4.320 0.000 0.000 0.216 76 A C 2.182 179.597 177.584 -0.282 0.000 1.186 76 A CA 0.933 52.837 52.037 -0.220 0.000 0.620 76 A CB -0.545 18.291 19.000 -0.273 0.000 0.822 76 A HN 0.104 nan 8.150 nan 0.000 0.443 77 I N 0.056 120.379 120.570 -0.412 0.000 2.118 77 I HA -0.261 3.909 4.170 0.000 0.000 0.241 77 I C 2.337 178.341 176.117 -0.188 0.000 1.070 77 I CA 1.912 62.880 61.300 -0.553 0.000 1.327 77 I CB -1.377 36.162 38.000 -0.769 0.000 1.034 77 I HN 0.359 nan 8.210 nan 0.000 0.405 78 K N 0.395 120.735 120.400 -0.100 0.000 2.025 78 K HA -0.189 4.131 4.320 0.000 0.000 0.207 78 K C 1.796 178.411 176.600 0.025 0.000 1.049 78 K CA 1.625 57.919 56.287 0.011 0.000 0.933 78 K CB -0.134 32.351 32.500 -0.024 0.000 0.714 78 K HN 0.227 nan 8.250 nan 0.000 0.438 79 D N 1.063 121.447 120.400 -0.026 0.000 2.106 79 D HA -0.215 4.425 4.640 0.000 0.000 0.191 79 D C 1.776 178.083 176.300 0.011 0.000 0.997 79 D CA 0.931 54.924 54.000 -0.011 0.000 0.834 79 D CB -0.230 40.547 40.800 -0.039 0.000 0.956 79 D HN 0.068 nan 8.370 nan 0.000 0.448 80 L N 0.262 121.462 121.223 -0.038 0.000 2.017 80 L HA -0.219 4.122 4.340 0.000 0.000 0.208 80 L C 2.406 179.303 176.870 0.045 0.000 1.073 80 L CA 1.539 56.370 54.840 -0.015 0.000 0.745 80 L CB -0.297 41.698 42.059 -0.106 0.000 0.894 80 L HN 0.259 nan 8.230 nan 0.000 0.432 81 H N -0.634 118.507 119.070 0.118 0.000 2.352 81 H HA -0.122 4.434 4.556 0.000 0.000 0.299 81 H C 2.079 177.430 175.328 0.038 0.000 1.097 81 H CA 1.303 57.387 56.048 0.059 0.000 1.311 81 H CB -0.629 29.148 29.762 0.025 0.000 1.377 81 H HN 0.437 nan 8.280 nan 0.000 0.504 82 G N 0.478 109.369 108.800 0.151 0.000 2.513 82 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 82 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 82 G C 1.960 176.918 174.900 0.097 0.000 1.160 82 G CA 1.574 46.731 45.100 0.095 0.000 0.767 82 G HN 0.324 nan 8.290 nan 0.000 0.571 83 V N -0.010 119.971 119.914 0.112 0.000 2.407 83 V HA -0.072 4.048 4.120 0.000 0.000 0.245 83 V C 2.965 179.181 176.094 0.204 0.000 1.041 83 V CA 1.226 63.616 62.300 0.150 0.000 1.040 83 V CB 0.018 31.945 31.823 0.173 0.000 0.671 83 V HN 0.244 nan 8.190 nan 0.000 0.455 84 V N 0.360 120.353 119.914 0.132 0.000 2.379 84 V HA 0.123 4.243 4.120 0.000 0.000 0.245 84 V C 1.907 178.011 176.094 0.017 0.000 1.044 84 V CA 1.766 64.051 62.300 -0.026 0.000 1.036 84 V CB -0.857 30.864 31.823 -0.170 0.000 0.664 84 V HN 0.778 nan 8.190 nan 0.000 0.453 85 G N 1.303 110.121 108.800 0.030 0.000 2.132 85 G HA2 -0.268 3.692 3.960 0.000 0.000 0.228 85 G HA3 -0.268 3.692 3.960 0.000 0.000 0.228 85 G C 0.502 175.392 174.900 -0.017 0.000 1.000 85 G CA 0.527 45.644 45.100 0.028 0.000 0.693 85 G HN 0.636 nan 8.290 nan 0.000 0.515 86 N N 0.251 118.905 118.700 -0.076 0.000 2.416 86 N HA 0.483 5.223 4.740 0.000 0.000 0.177 86 N C 0.776 176.323 175.510 0.060 0.000 1.036 86 N CA 1.301 54.310 53.050 -0.069 0.000 0.901 86 N CB 0.112 38.358 38.487 -0.402 0.000 0.976 86 N HN 1.544 nan 8.380 nan 0.000 0.444 87 A N -0.553 122.282 122.820 0.025 0.000 2.572 87 A HA 0.802 5.123 4.320 0.000 0.000 0.295 87 A C -1.179 176.376 177.584 -0.048 0.000 1.072 87 A CA -0.559 51.475 52.037 -0.005 0.000 0.691 87 A CB 1.241 20.260 19.000 0.031 0.000 1.291 87 A HN 0.335 nan 8.150 nan 0.000 0.404 88 A N 0.687 123.490 122.820 -0.028 0.000 2.366 88 A HA 0.546 4.866 4.320 0.000 0.000 0.272 88 A C 1.057 178.618 177.584 -0.038 0.000 1.135 88 A CA 0.459 52.478 52.037 -0.030 0.000 0.804 88 A CB -0.236 18.745 19.000 -0.032 0.000 1.064 88 A HN 1.686 nan 8.150 nan 0.000 0.499 89 T N -0.641 113.892 114.554 -0.034 0.000 2.985 89 T HA 0.104 4.454 4.350 0.000 0.000 0.254 89 T C 0.559 175.232 174.700 -0.044 0.000 1.021 89 T CA 0.265 62.346 62.100 -0.031 0.000 0.957 89 T CB -0.216 68.647 68.868 -0.008 0.000 1.047 89 T HN 0.784 nan 8.240 nan 0.000 0.511 90 E N 2.667 122.840 120.200 -0.044 0.000 2.398 90 E HA 0.003 4.353 4.350 0.000 0.000 0.263 90 E C -0.824 175.722 176.600 -0.089 0.000 1.046 90 E CA -0.059 56.306 56.400 -0.058 0.000 0.908 90 E CB 0.073 29.748 29.700 -0.041 0.000 0.963 90 E HN 0.263 nan 8.360 nan 0.000 0.431 91 D N 1.378 121.707 120.400 -0.117 0.000 2.697 91 D HA -0.232 4.408 4.640 0.000 0.000 0.235 91 D C -0.034 176.115 176.300 -0.251 0.000 1.167 91 D CA 1.484 55.386 54.000 -0.164 0.000 0.656 91 D CB -1.045 39.695 40.800 -0.100 0.000 1.025 91 D HN 0.725 nan 8.370 nan 0.000 0.419 92 R N -1.763 118.517 120.500 -0.367 0.000 2.728 92 R HA 0.555 4.895 4.340 0.000 0.000 0.274 92 R C -1.297 174.635 176.300 -0.614 0.000 1.030 92 R CA -0.951 54.860 56.100 -0.481 0.000 0.876 92 R CB 0.776 30.980 30.300 -0.160 0.000 1.259 92 R HN -0.124 nan 8.270 nan 0.000 0.468 93 Y N 0.467 120.785 120.300 0.030 0.000 2.419 93 Y HA 0.585 5.136 4.550 0.000 0.000 0.328 93 Y C 0.370 176.298 175.900 0.047 0.000 1.162 93 Y CA -0.949 57.166 58.100 0.024 0.000 1.174 93 Y CB 1.484 39.952 38.460 0.014 0.000 1.228 93 Y HN 0.296 nan 8.280 nan 0.000 0.473 94 I N 2.686 123.366 120.570 0.184 0.000 2.418 94 I HA 0.390 4.560 4.170 0.000 0.000 0.287 94 I C -1.233 174.953 176.117 0.114 0.000 1.008 94 I CA -0.919 60.473 61.300 0.153 0.000 1.104 94 I CB 1.512 39.560 38.000 0.082 0.000 1.264 94 I HN 0.213 nan 8.210 nan 0.000 0.438 95 V N 7.095 127.102 119.914 0.153 0.000 2.350 95 V HA 0.265 4.385 4.120 0.000 0.000 0.285 95 V C 0.129 176.344 176.094 0.202 0.000 1.014 95 V CA -0.740 61.619 62.300 0.098 0.000 0.831 95 V CB 1.964 33.848 31.823 0.102 0.000 1.000 95 V HN 0.487 nan 8.190 nan 0.000 0.433 96 V N 5.030 125.051 119.914 0.180 0.000 2.686 96 V HA 0.831 4.951 4.120 0.000 0.000 0.295 96 V C 0.713 177.002 176.094 0.324 0.000 1.055 96 V CA 0.823 63.289 62.300 0.278 0.000 1.050 96 V CB 1.369 33.328 31.823 0.226 0.000 0.984 96 V HN 1.027 nan 8.190 nan 0.000 0.482 97 G N 2.674 111.638 108.800 0.272 0.000 2.690 97 G HA2 0.505 4.465 3.960 0.000 0.000 0.291 97 G HA3 0.505 4.465 3.960 0.000 0.000 0.291 97 G C -0.405 174.591 174.900 0.161 0.000 1.403 97 G CA -0.019 45.203 45.100 0.204 0.000 0.864 97 G HN 0.969 nan 8.290 nan 0.000 0.480 98 T N -0.719 113.899 114.554 0.107 0.000 2.978 98 T HA 0.524 4.874 4.350 0.000 0.000 0.278 98 T C 1.010 175.767 174.700 0.095 0.000 0.945 98 T CA 0.681 62.834 62.100 0.089 0.000 1.070 98 T CB -0.174 68.724 68.868 0.049 0.000 0.948 98 T HN 2.403 nan 8.240 nan 0.000 0.617 99 G N 2.323 111.194 108.800 0.117 0.000 2.825 99 G HA2 -0.244 3.716 3.960 0.000 0.000 0.684 99 G HA3 -0.244 3.716 3.960 0.000 0.000 0.684 99 G C 0.739 175.691 174.900 0.087 0.000 1.528 99 G CA -0.176 44.985 45.100 0.102 0.000 0.963 99 G HN 1.097 nan 8.290 nan 0.000 0.577 100 S N -0.668 115.061 115.700 0.050 0.000 2.419 100 S HA -0.164 4.306 4.470 0.000 0.000 0.235 100 S C 2.641 177.268 174.600 0.045 0.000 1.019 100 S CA 2.669 60.880 58.200 0.018 0.000 0.982 100 S CB -0.494 62.681 63.200 -0.042 0.000 0.789 100 S HN 1.827 nan 8.310 nan 0.000 0.490 101 T N 0.809 115.401 114.554 0.063 0.000 2.635 101 T HA -0.254 4.096 4.350 0.000 0.000 0.267 101 T C 1.883 176.623 174.700 0.067 0.000 1.040 101 T CA 2.249 64.393 62.100 0.073 0.000 1.156 101 T CB -0.618 68.285 68.868 0.059 0.000 0.863 101 T HN 0.682 nan 8.240 nan 0.000 0.430 102 Q N -0.767 119.082 119.800 0.082 0.000 2.167 102 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 102 Q C 2.226 178.280 176.000 0.088 0.000 0.970 102 Q CA 1.076 56.950 55.803 0.119 0.000 0.855 102 Q CB -0.107 28.709 28.738 0.131 0.000 0.911 102 Q HN 0.416 nan 8.270 nan 0.000 0.438 103 L N 0.097 121.358 121.223 0.064 0.000 2.056 103 L HA -0.166 4.174 4.340 0.000 0.000 0.207 103 L C 2.573 179.418 176.870 -0.042 0.000 1.078 103 L CA 1.214 56.073 54.840 0.032 0.000 0.749 103 L CB -1.558 40.532 42.059 0.051 0.000 0.901 103 L HN 0.449 nan 8.230 nan 0.000 0.433 104 C N -0.274 119.003 119.300 -0.039 0.000 2.436 104 C HA -0.212 4.248 4.460 0.000 0.000 0.277 104 C C 2.863 177.751 174.990 -0.171 0.000 1.241 104 C CA 0.907 59.867 59.018 -0.097 0.000 1.721 104 C CB -0.686 27.035 27.740 -0.030 0.000 2.043 104 C HN 0.588 nan 8.230 nan 0.000 0.472 105 Q N 0.618 120.328 119.800 -0.150 0.000 2.096 105 Q HA -0.220 4.121 4.340 0.000 0.000 0.208 105 Q C 2.500 178.199 176.000 -0.501 0.000 0.993 105 Q CA 2.122 57.782 55.803 -0.239 0.000 0.862 105 Q CB -0.480 28.222 28.738 -0.061 0.000 0.915 105 Q HN 0.808 nan 8.270 nan 0.000 0.416 106 A N 1.016 123.500 122.820 -0.561 0.000 1.986 106 A HA -0.187 4.133 4.320 0.000 0.000 0.220 106 A C 2.260 179.663 177.584 -0.301 0.000 1.171 106 A CA 1.782 53.421 52.037 -0.663 0.000 0.640 106 A CB -0.742 18.140 19.000 -0.196 0.000 0.811 106 A HN 0.435 nan 8.150 nan 0.000 0.451 107 A N -0.809 121.886 122.820 -0.208 0.000 1.855 107 A HA 0.104 4.424 4.320 0.000 0.000 0.213 107 A C 2.209 179.693 177.584 -0.166 0.000 1.195 107 A CA 1.476 53.425 52.037 -0.145 0.000 0.610 107 A CB -0.929 17.984 19.000 -0.144 0.000 0.837 107 A HN 0.365 nan 8.150 nan 0.000 0.444 108 V N 0.262 120.033 119.914 -0.239 0.000 2.287 108 V HA -0.300 3.820 4.120 0.000 0.000 0.248 108 V C 2.569 178.543 176.094 -0.200 0.000 1.053 108 V CA 2.276 64.403 62.300 -0.288 0.000 1.027 108 V CB -1.059 30.475 31.823 -0.482 0.000 0.646 108 V HN 0.777 nan 8.190 nan 0.000 0.447 109 H N 0.541 119.448 119.070 -0.273 0.000 2.352 109 H HA -0.180 4.376 4.556 0.000 0.000 0.299 109 H C 2.215 177.517 175.328 -0.043 0.000 1.097 109 H CA 2.164 58.151 56.048 -0.101 0.000 1.311 109 H CB 0.054 29.661 29.762 -0.258 0.000 1.377 109 H HN 0.410 nan 8.280 nan 0.000 0.504 110 A N 0.818 123.660 122.820 0.037 0.000 1.897 110 A HA -0.021 4.299 4.320 0.000 0.000 0.215 110 A C 2.859 180.422 177.584 -0.034 0.000 1.181 110 A CA 0.931 52.992 52.037 0.039 0.000 0.620 110 A CB -0.709 18.318 19.000 0.045 0.000 0.821 110 A HN 0.393 nan 8.150 nan 0.000 0.443 111 L N -0.557 120.629 121.223 -0.061 0.000 2.156 111 L HA -0.102 4.238 4.340 0.000 0.000 0.208 111 L C 2.751 179.582 176.870 -0.065 0.000 1.095 111 L CA 1.184 55.983 54.840 -0.068 0.000 0.770 111 L CB -0.298 41.704 42.059 -0.095 0.000 0.914 111 L HN 0.286 nan 8.230 nan 0.000 0.439 112 S N -1.002 114.662 115.700 -0.061 0.000 2.383 112 S HA -0.182 4.288 4.470 0.000 0.000 0.227 112 S C 2.239 176.802 174.600 -0.063 0.000 1.026 112 S CA 1.480 59.663 58.200 -0.028 0.000 0.981 112 S CB -0.101 63.137 63.200 0.064 0.000 0.818 112 S HN 0.350 nan 8.310 nan 0.000 0.472 113 S N 0.999 116.631 115.700 -0.113 0.000 2.368 113 S HA 0.057 4.527 4.470 0.000 0.000 0.225 113 S C 1.344 175.912 174.600 -0.053 0.000 1.030 113 S CA 0.889 59.022 58.200 -0.112 0.000 0.999 113 S CB -0.232 62.894 63.200 -0.123 0.000 0.844 113 S HN 0.419 nan 8.310 nan 0.000 0.459 114 L N 1.087 122.285 121.223 -0.042 0.000 2.645 114 L HA 0.353 4.694 4.340 0.000 0.000 0.234 114 L C 0.554 177.406 176.870 -0.030 0.000 1.165 114 L CA -0.347 54.477 54.840 -0.028 0.000 0.944 114 L CB -0.289 41.757 42.059 -0.023 0.000 1.149 114 L HN 0.208 nan 8.230 nan 0.000 0.446 115 A N -0.371 122.430 122.820 -0.033 0.000 2.295 115 A HA 0.375 4.695 4.320 0.000 0.000 0.318 115 A C 1.216 178.788 177.584 -0.020 0.000 1.134 115 A CA -0.531 51.488 52.037 -0.029 0.000 0.827 115 A CB 0.772 19.755 19.000 -0.028 0.000 1.136 115 A HN 0.265 nan 8.150 nan 0.000 0.493 116 R N 0.304 120.794 120.500 -0.017 0.000 2.105 116 R HA -0.098 4.242 4.340 0.000 0.000 0.239 116 R C 0.416 176.712 176.300 -0.008 0.000 1.135 116 R CA 1.842 57.935 56.100 -0.011 0.000 0.967 116 R CB -0.080 30.215 30.300 -0.008 0.000 0.861 116 R HN 0.889 nan 8.270 nan 0.000 0.442 117 S N -1.338 114.358 115.700 -0.005 0.000 2.556 117 S HA 0.386 4.856 4.470 0.000 0.000 0.271 117 S C -1.308 173.291 174.600 -0.001 0.000 1.135 117 S CA -1.160 57.038 58.200 -0.004 0.000 0.858 117 S CB 2.399 65.600 63.200 0.001 0.000 1.114 117 S HN 0.150 nan 8.310 nan 0.000 0.468 118 Q N 0.981 120.777 119.800 -0.007 0.000 2.348 118 Q HA 0.628 4.968 4.340 0.000 0.000 0.271 118 Q C -2.637 173.358 176.000 -0.008 0.000 1.067 118 Q CA -2.236 53.562 55.803 -0.008 0.000 0.839 118 Q CB 1.526 30.246 28.738 -0.031 0.000 1.354 118 Q HN 0.604 nan 8.270 nan 0.000 0.447 119 P HA 0.120 nan 4.420 nan 0.000 0.280 119 P C -0.698 176.632 177.300 0.050 0.000 1.244 119 P CA -0.255 62.850 63.100 0.008 0.000 0.784 119 P CB 0.763 32.465 31.700 0.002 0.000 0.913 120 V N 2.388 122.348 119.914 0.076 0.000 2.614 120 V HA 0.091 4.211 4.120 0.000 0.000 0.291 120 V C 1.046 177.209 176.094 0.116 0.000 1.049 120 V CA -0.033 62.321 62.300 0.090 0.000 1.038 120 V CB 0.733 32.599 31.823 0.071 0.000 0.980 120 V HN 0.606 nan 8.190 nan 0.000 0.481 121 S N 2.934 118.708 115.700 0.123 0.000 2.584 121 S HA 0.535 5.005 4.470 0.000 0.000 0.273 121 S C -0.292 174.284 174.600 -0.041 0.000 1.311 121 S CA -0.476 57.767 58.200 0.070 0.000 1.034 121 S CB 1.360 64.674 63.200 0.189 0.000 0.939 121 S HN 0.512 nan 8.310 nan 0.000 0.513 122 V N 3.919 123.735 119.914 -0.164 0.000 2.482 122 V HA 0.543 4.663 4.120 0.000 0.000 0.295 122 V C -0.181 175.576 176.094 -0.563 0.000 1.026 122 V CA -0.689 61.484 62.300 -0.213 0.000 0.856 122 V CB 1.231 33.049 31.823 -0.008 0.000 1.001 122 V HN 0.739 nan 8.190 nan 0.000 0.424 123 V N 1.715 121.241 119.914 -0.646 0.000 3.046 123 V HA 1.109 5.229 4.120 0.000 0.000 0.316 123 V C -0.201 175.570 176.094 -0.539 0.000 1.104 123 V CA -0.850 60.920 62.300 -0.884 0.000 1.006 123 V CB 2.020 33.190 31.823 -1.089 0.000 1.058 123 V HN 1.307 nan 8.190 nan 0.000 0.440 124 A N 1.153 123.711 122.820 -0.436 0.000 2.547 124 A HA 0.933 5.254 4.320 0.000 0.000 0.297 124 A C -0.195 177.380 177.584 -0.016 0.000 1.056 124 A CA -0.304 51.647 52.037 -0.143 0.000 0.688 124 A CB 1.292 20.342 19.000 0.083 0.000 1.282 124 A HN 2.413 nan 8.150 nan 0.000 0.400 125 A N 1.017 123.770 122.820 -0.112 0.000 2.477 125 A HA 0.604 4.924 4.320 0.000 0.000 0.246 125 A C 0.701 178.401 177.584 0.193 0.000 1.078 125 A CA 0.522 52.436 52.037 -0.204 0.000 0.770 125 A CB -0.081 18.584 19.000 -0.557 0.000 1.011 125 A HN 2.329 nan 8.150 nan 0.000 0.494 126 A N 3.986 127.005 122.820 0.331 0.000 2.304 126 A HA 0.713 5.033 4.320 0.000 0.000 0.301 126 A C -2.478 175.208 177.584 0.171 0.000 1.132 126 A CA -1.731 50.408 52.037 0.171 0.000 0.819 126 A CB -0.091 18.928 19.000 0.031 0.000 1.094 126 A HN 0.646 nan 8.150 nan 0.000 0.492 127 P HA 0.360 nan 4.420 nan 0.000 0.268 127 P C -0.901 176.280 177.300 -0.200 0.000 1.204 127 P CA 0.359 63.270 63.100 -0.314 0.000 0.768 127 P CB 0.100 31.454 31.700 -0.578 0.000 0.842 128 F N 0.900 120.835 119.950 -0.024 0.000 2.611 128 F HA 0.510 5.038 4.527 0.001 0.000 0.324 128 F C -0.705 175.094 175.800 -0.002 0.000 1.061 128 F CA -2.390 55.634 58.000 0.040 0.000 0.954 128 F CB 0.095 39.212 39.000 0.195 0.000 1.301 128 F HN 0.173 nan 8.300 nan 0.000 0.482 129 Y N 2.585 122.978 120.300 0.153 0.000 2.677 129 Y HA 0.194 4.744 4.550 0.000 0.000 0.335 129 Y C 1.688 177.510 175.900 -0.130 0.000 1.162 129 Y CA -0.175 57.789 58.100 -0.226 0.000 1.483 129 Y CB 0.495 38.513 38.460 -0.737 0.000 1.209 129 Y HN 0.809 nan 8.280 nan 0.000 0.528 130 S N 1.881 117.475 115.700 -0.177 0.000 2.370 130 S HA -0.207 4.264 4.470 0.000 0.000 0.226 130 S C 1.685 175.991 174.600 -0.490 0.000 1.033 130 S CA 1.761 59.864 58.200 -0.160 0.000 1.011 130 S CB -0.791 62.371 63.200 -0.063 0.000 0.852 130 S HN 0.738 nan 8.310 nan 0.000 0.457 131 T N 1.072 115.061 114.554 -0.941 0.000 2.946 131 T HA -0.036 4.314 4.350 0.000 0.000 0.271 131 T C 1.221 175.511 174.700 -0.683 0.000 1.104 131 T CA 1.213 62.810 62.100 -0.838 0.000 1.114 131 T CB -0.516 67.795 68.868 -0.928 0.000 0.867 131 T HN 0.447 nan 8.240 nan 0.000 0.513 132 Y N 1.265 121.065 120.300 -0.833 0.000 2.165 132 Y HA -0.109 4.441 4.550 0.000 0.000 0.286 132 Y C 2.618 177.912 175.900 -1.011 0.000 1.155 132 Y CA -0.473 57.164 58.100 -0.771 0.000 1.164 132 Y CB -1.360 36.654 38.460 -0.744 0.000 0.978 132 Y HN 0.060 nan 8.280 nan 0.000 0.513 133 V N 0.969 120.322 119.914 -0.934 0.000 2.282 133 V HA -0.297 3.824 4.120 0.000 0.000 0.249 133 V C 2.285 178.062 176.094 -0.529 0.000 1.057 133 V CA 2.337 64.034 62.300 -1.005 0.000 1.032 133 V CB -0.668 30.828 31.823 -0.546 0.000 0.645 133 V HN 0.454 nan 8.190 nan 0.000 0.447 134 E N 0.281 120.266 120.200 -0.358 0.000 2.107 134 E HA -0.215 4.136 4.350 0.000 0.000 0.191 134 E C 1.921 178.446 176.600 -0.126 0.000 0.982 134 E CA 1.103 57.379 56.400 -0.207 0.000 0.809 134 E CB -0.466 29.105 29.700 -0.216 0.000 0.756 134 E HN 0.695 nan 8.360 nan 0.000 0.459 135 E N 0.763 120.849 120.200 -0.191 0.000 2.265 135 E HA -0.090 4.260 4.350 0.000 0.000 0.196 135 E C 1.141 177.820 176.600 0.131 0.000 0.996 135 E CA 1.617 57.984 56.400 -0.055 0.000 0.832 135 E CB -0.021 29.619 29.700 -0.099 0.000 0.756 135 E HN 0.417 nan 8.360 nan 0.000 0.491 136 T N -3.471 111.087 114.554 0.006 0.000 3.182 136 T HA 0.225 4.576 4.350 0.000 0.000 0.277 136 T C 1.096 175.960 174.700 0.272 0.000 1.013 136 T CA -0.249 61.910 62.100 0.099 0.000 0.900 136 T CB 0.908 69.734 68.868 -0.070 0.000 1.098 136 T HN -0.163 nan 8.240 nan 0.000 0.543 137 T N 0.354 115.038 114.554 0.216 0.000 3.048 137 T HA 0.177 4.527 4.350 0.000 0.000 0.254 137 T C 1.188 175.997 174.700 0.182 0.000 0.942 137 T CA 0.005 62.206 62.100 0.169 0.000 0.931 137 T CB -0.128 68.781 68.868 0.068 0.000 1.220 137 T HN 0.619 nan 8.240 nan 0.000 0.503 138 Y N 1.766 122.086 120.300 0.034 0.000 2.421 138 Y HA 0.135 4.685 4.550 0.000 0.000 0.292 138 Y C 1.780 177.702 175.900 0.037 0.000 1.136 138 Y CA 0.654 58.768 58.100 0.025 0.000 1.255 138 Y CB -0.418 38.048 38.460 0.009 0.000 0.991 138 Y HN 0.096 nan 8.280 nan 0.000 0.552 139 V N -1.542 118.137 119.914 -0.391 0.000 3.621 139 V HA 0.353 4.473 4.120 0.000 0.000 0.285 139 V C 0.563 176.562 176.094 -0.158 0.000 1.346 139 V CA -0.522 61.562 62.300 -0.361 0.000 1.104 139 V CB -0.925 30.605 31.823 -0.488 0.000 0.913 139 V HN 0.366 nan 8.190 nan 0.000 0.432 140 R N 0.787 121.236 120.500 -0.086 0.000 3.092 140 R HA -0.159 4.181 4.340 0.000 0.000 0.245 140 R C 0.378 176.602 176.300 -0.127 0.000 0.881 140 R CA 0.869 56.929 56.100 -0.068 0.000 0.614 140 R CB -2.128 28.147 30.300 -0.042 0.000 1.128 140 R HN 0.647 nan 8.270 nan 0.000 0.483 141 S N -0.705 114.863 115.700 -0.220 0.000 2.584 141 S HA 0.430 4.900 4.470 0.000 0.000 0.273 141 S C 1.620 176.007 174.600 -0.355 0.000 1.311 141 S CA -0.015 57.970 58.200 -0.359 0.000 1.034 141 S CB 1.426 64.188 63.200 -0.731 0.000 0.939 141 S HN 0.512 nan 8.310 nan 0.000 0.513 142 G N 3.017 111.658 108.800 -0.265 0.000 2.712 142 G HA2 0.007 3.968 3.960 0.000 0.000 0.212 142 G HA3 0.007 3.968 3.960 0.000 0.000 0.212 142 G C 1.097 175.866 174.900 -0.217 0.000 1.142 142 G CA 0.092 45.076 45.100 -0.192 0.000 0.789 142 G HN 0.708 nan 8.290 nan 0.000 0.535 143 M N -0.519 118.872 119.600 -0.349 0.000 2.447 143 M HA 0.237 4.717 4.480 0.000 0.000 0.264 143 M C -0.006 176.230 176.300 -0.107 0.000 1.095 143 M CA 0.544 55.707 55.300 -0.229 0.000 1.125 143 M CB 0.161 32.646 32.600 -0.191 0.000 1.389 143 M HN 0.381 nan 8.290 nan 0.000 0.459 144 Y N -2.299 117.993 120.300 -0.013 0.000 2.624 144 Y HA 0.689 5.239 4.550 0.000 0.000 0.334 144 Y C -1.146 174.770 175.900 0.027 0.000 1.155 144 Y CA -2.133 55.967 58.100 -0.001 0.000 1.046 144 Y CB 0.868 39.322 38.460 -0.011 0.000 1.316 144 Y HN -0.191 nan 8.280 nan 0.000 0.457 145 K N 2.351 122.904 120.400 0.256 0.000 2.482 145 K HA 0.212 4.532 4.320 0.000 0.000 0.251 145 K C -1.664 175.059 176.600 0.204 0.000 0.936 145 K CA -0.709 55.700 56.287 0.204 0.000 0.791 145 K CB 1.874 34.436 32.500 0.103 0.000 1.213 145 K HN 0.945 nan 8.250 nan 0.000 0.428 146 W N 5.953 127.277 121.300 0.040 0.000 2.446 146 W HA 0.074 4.734 4.660 -0.000 0.000 0.316 146 W C -0.387 176.099 176.519 -0.056 0.000 1.376 146 W CA 0.105 57.419 57.345 -0.051 0.000 1.300 146 W CB 0.866 30.296 29.460 -0.049 0.000 1.351 146 W HN 0.718 nan 8.180 nan 0.000 0.530 147 E N 4.106 123.814 120.200 -0.820 0.000 2.538 147 E HA 0.182 4.532 4.350 0.000 0.000 0.207 147 E C 1.293 177.405 176.600 -0.813 0.000 1.002 147 E CA 0.469 56.498 56.400 -0.618 0.000 0.952 147 E CB 0.589 30.062 29.700 -0.378 0.000 1.031 147 E HN 0.842 nan 8.360 nan 0.000 0.476 148 G N 2.349 110.208 108.800 -1.570 0.000 2.528 148 G HA2 -0.297 3.663 3.960 0.000 0.000 0.262 148 G HA3 -0.297 3.663 3.960 0.000 0.000 0.262 148 G C -0.191 174.381 174.900 -0.546 0.000 1.200 148 G CA -0.026 44.533 45.100 -0.902 0.000 0.951 148 G HN 0.321 nan 8.290 nan 0.000 0.566 149 D N 1.650 122.026 120.400 -0.039 0.000 2.487 149 D HA 0.474 5.114 4.640 0.000 0.000 0.243 149 D C 1.484 177.741 176.300 -0.073 0.000 1.154 149 D CA 1.063 55.120 54.000 0.094 0.000 0.876 149 D CB 0.892 41.837 40.800 0.241 0.000 1.161 149 D HN 1.070 nan 8.370 nan 0.000 0.478 150 A N 4.424 127.131 122.820 -0.189 0.000 2.067 150 A HA -0.104 4.217 4.320 0.000 0.000 0.219 150 A C 0.732 178.243 177.584 -0.122 0.000 1.158 150 A CA 0.043 51.907 52.037 -0.288 0.000 0.661 150 A CB -0.493 18.254 19.000 -0.421 0.000 0.801 150 A HN 0.700 nan 8.150 nan 0.000 0.452 151 W N 0.152 121.460 121.300 0.013 0.000 2.692 151 W HA 0.387 5.048 4.660 0.001 0.000 0.339 151 W C 1.344 177.885 176.519 0.035 0.000 1.415 151 W CA 1.026 58.385 57.345 0.024 0.000 1.389 151 W CB -0.041 29.433 29.460 0.024 0.000 1.492 151 W HN 0.546 nan 8.180 nan 0.000 0.545 152 G N 3.215 112.167 108.800 0.253 0.000 2.132 152 G HA2 -0.341 3.620 3.960 0.000 0.000 0.228 152 G HA3 -0.341 3.620 3.960 0.000 0.000 0.228 152 G C -0.429 174.520 174.900 0.082 0.000 1.000 152 G CA -0.670 44.516 45.100 0.144 0.000 0.693 152 G HN 0.481 nan 8.290 nan 0.000 0.515 153 F N 2.106 122.003 119.950 -0.088 0.000 2.427 153 F HA 0.529 5.056 4.527 0.000 0.000 0.352 153 F C 0.671 176.359 175.800 -0.188 0.000 1.100 153 F CA 0.000 57.903 58.000 -0.162 0.000 1.191 153 F CB 1.062 39.910 39.000 -0.254 0.000 1.128 153 F HN 0.150 nan 8.300 nan 0.000 0.533 154 D N 4.109 123.950 120.400 -0.932 0.000 2.783 154 D HA 0.006 4.646 4.640 0.000 0.000 0.306 154 D C -0.390 175.461 176.300 -0.748 0.000 1.633 154 D CA -0.472 53.095 54.000 -0.721 0.000 0.796 154 D CB -0.614 39.992 40.800 -0.323 0.000 1.230 154 D HN 0.496 nan 8.370 nan 0.000 0.441 155 K N 1.778 121.471 120.400 -1.180 0.000 2.453 155 K HA 0.249 4.569 4.320 0.000 0.000 0.280 155 K C 0.349 176.701 176.600 -0.414 0.000 1.045 155 K CA 0.137 56.049 56.287 -0.625 0.000 1.059 155 K CB 0.329 32.576 32.500 -0.422 0.000 0.901 155 K HN 0.209 nan 8.250 nan 0.000 0.475 156 K N 2.660 122.936 120.400 -0.206 0.000 2.350 156 K HA 0.482 4.802 4.320 0.000 0.000 0.279 156 K C 0.503 177.094 176.600 -0.015 0.000 1.027 156 K CA 0.189 56.417 56.287 -0.097 0.000 0.969 156 K CB 0.701 33.158 32.500 -0.072 0.000 0.954 156 K HN 0.996 nan 8.250 nan 0.000 0.474 157 G N 1.428 110.256 108.800 0.046 0.000 2.369 157 G HA2 0.288 4.248 3.960 0.000 0.000 0.295 157 G HA3 0.288 4.248 3.960 0.000 0.000 0.295 157 G C -3.190 171.794 174.900 0.139 0.000 1.298 157 G CA -0.484 44.662 45.100 0.076 0.000 0.940 157 G HN 0.657 nan 8.290 nan 0.000 0.536 158 P HA 0.467 nan 4.420 nan 0.000 0.267 158 P C -0.976 176.423 177.300 0.166 0.000 1.205 158 P CA 0.309 63.451 63.100 0.071 0.000 0.765 158 P CB 0.122 31.835 31.700 0.022 0.000 0.828 159 Y N 1.965 122.284 120.300 0.033 0.000 2.534 159 Y HA 0.706 5.256 4.550 0.000 0.000 0.345 159 Y C -1.261 174.596 175.900 -0.072 0.000 1.031 159 Y CA -1.568 56.534 58.100 0.002 0.000 1.022 159 Y CB 1.225 39.737 38.460 0.087 0.000 1.292 159 Y HN 0.069 nan 8.280 nan 0.000 0.459 160 I N 2.571 123.128 120.570 -0.021 0.000 2.441 160 I HA 0.414 4.584 4.170 0.000 0.000 0.295 160 I C -0.476 175.610 176.117 -0.052 0.000 0.994 160 I CA -0.834 60.389 61.300 -0.128 0.000 1.144 160 I CB 1.600 39.498 38.000 -0.170 0.000 1.314 160 I HN 0.892 nan 8.210 nan 0.000 0.445 161 E N 6.187 126.336 120.200 -0.086 0.000 2.171 161 E HA 0.544 4.894 4.350 0.000 0.000 0.271 161 E C -1.466 174.962 176.600 -0.286 0.000 0.916 161 E CA -0.661 55.647 56.400 -0.152 0.000 0.774 161 E CB 1.533 31.197 29.700 -0.059 0.000 1.128 161 E HN 0.510 nan 8.360 nan 0.000 0.403 162 L N 4.336 125.368 121.223 -0.317 0.000 2.264 162 L HA 0.436 4.776 4.340 0.000 0.000 0.289 162 L C -0.753 175.937 176.870 -0.299 0.000 1.044 162 L CA -1.022 53.592 54.840 -0.376 0.000 0.807 162 L CB 1.246 42.986 42.059 -0.531 0.000 1.192 162 L HN 0.323 nan 8.230 nan 0.000 0.425 163 V N 2.339 122.015 119.914 -0.398 0.000 2.350 163 V HA 0.315 4.435 4.120 0.000 0.000 0.285 163 V C 0.069 175.997 176.094 -0.278 0.000 1.014 163 V CA -0.323 61.768 62.300 -0.348 0.000 0.831 163 V CB 1.658 33.158 31.823 -0.537 0.000 1.000 163 V HN 0.757 nan 8.190 nan 0.000 0.433 164 T N 3.639 118.137 114.554 -0.093 0.000 2.756 164 T HA 0.543 4.893 4.350 0.000 0.000 0.290 164 T C -0.146 174.561 174.700 0.012 0.000 0.985 164 T CA -0.300 61.778 62.100 -0.037 0.000 0.955 164 T CB 1.175 70.084 68.868 0.068 0.000 0.930 164 T HN 0.661 nan 8.240 nan 0.000 0.451 165 S N 4.229 119.971 115.700 0.069 0.000 2.614 165 S HA 0.565 5.035 4.470 0.000 0.000 0.275 165 S C -3.020 171.740 174.600 0.266 0.000 1.161 165 S CA -1.575 56.716 58.200 0.151 0.000 0.969 165 S CB 1.206 64.499 63.200 0.154 0.000 1.059 165 S HN 0.235 nan 8.310 nan 0.000 0.482 166 P HA 0.110 nan 4.420 nan 0.000 0.262 166 P C -0.388 176.974 177.300 0.104 0.000 1.182 166 P CA 0.057 63.234 63.100 0.130 0.000 0.761 166 P CB 0.171 31.924 31.700 0.089 0.000 0.795 167 N N 2.871 121.593 118.700 0.037 0.000 2.415 167 N HA 0.036 4.776 4.740 0.000 0.000 0.248 167 N C -0.228 175.239 175.510 -0.070 0.000 1.271 167 N CA 0.207 53.255 53.050 -0.004 0.000 0.913 167 N CB 0.118 38.588 38.487 -0.028 0.000 1.129 167 N HN 0.253 nan 8.380 nan 0.000 0.444 168 N N 1.558 120.187 118.700 -0.118 0.000 2.442 168 N HA 0.365 5.105 4.740 0.000 0.000 0.274 168 N C -2.373 172.986 175.510 -0.253 0.000 1.002 168 N CA -1.955 50.941 53.050 -0.256 0.000 0.910 168 N CB 2.012 40.287 38.487 -0.354 0.000 1.244 168 N HN 0.402 nan 8.380 nan 0.000 0.492 169 P HA 0.124 nan 4.420 nan 0.000 0.252 169 P C 0.077 177.144 177.300 -0.387 0.000 1.218 169 P CA 0.426 63.230 63.100 -0.493 0.000 0.807 169 P CB 0.504 31.848 31.700 -0.593 0.000 1.072 170 D N -1.166 118.934 120.400 -0.500 0.000 2.349 170 D HA 0.134 4.774 4.640 0.000 0.000 0.214 170 D C 1.479 177.848 176.300 0.114 0.000 1.063 170 D CA 0.406 54.196 54.000 -0.349 0.000 0.847 170 D CB -0.773 39.597 40.800 -0.716 0.000 0.933 170 D HN 0.183 nan 8.370 nan 0.000 0.513 171 G N -0.447 108.378 108.800 0.040 0.000 2.179 171 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 171 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 171 G C 0.487 175.375 174.900 -0.021 0.000 0.977 171 G CA 0.436 45.517 45.100 -0.031 0.000 0.641 171 G HN 0.479 nan 8.290 nan 0.000 0.533 172 T N 2.087 116.707 114.554 0.110 0.000 2.930 172 T HA 0.442 4.792 4.350 0.000 0.000 0.306 172 T C 1.021 175.770 174.700 0.081 0.000 1.045 172 T CA -0.014 62.171 62.100 0.142 0.000 1.134 172 T CB 0.623 69.564 68.868 0.123 0.000 0.961 172 T HN 0.203 nan 8.240 nan 0.000 0.545 173 I N 4.432 125.057 120.570 0.092 0.000 2.441 173 I HA 0.284 4.454 4.170 0.000 0.000 0.287 173 I C 0.882 177.050 176.117 0.085 0.000 1.049 173 I CA 0.118 61.467 61.300 0.082 0.000 1.381 173 I CB 0.412 38.460 38.000 0.079 0.000 1.409 173 I HN 0.484 nan 8.210 nan 0.000 0.523 174 R N 5.292 125.836 120.500 0.074 0.000 2.807 174 R HA 0.624 4.964 4.340 0.000 0.000 0.276 174 R C -0.651 175.677 176.300 0.047 0.000 0.979 174 R CA -0.869 55.263 56.100 0.053 0.000 0.928 174 R CB 2.914 33.226 30.300 0.021 0.000 1.191 174 R HN 0.542 nan 8.270 nan 0.000 0.471 175 E N 0.703 120.915 120.200 0.021 0.000 2.410 175 E HA 0.226 4.576 4.350 0.000 0.000 0.269 175 E C -0.408 176.154 176.600 -0.062 0.000 0.937 175 E CA -0.759 55.654 56.400 0.021 0.000 0.793 175 E CB 1.653 31.387 29.700 0.056 0.000 1.314 175 E HN 0.652 nan 8.360 nan 0.000 0.447 176 T N -2.066 112.450 114.554 -0.063 0.000 2.855 176 T HA 0.120 4.471 4.350 0.000 0.000 0.322 176 T C 1.167 175.776 174.700 -0.153 0.000 1.088 176 T CA 0.186 62.210 62.100 -0.126 0.000 1.104 176 T CB 0.414 69.246 68.868 -0.060 0.000 0.996 176 T HN 0.401 nan 8.240 nan 0.000 0.549 177 V N -0.970 118.796 119.914 -0.246 0.000 3.350 177 V HA 0.384 4.504 4.120 0.000 0.000 0.246 177 V C 0.905 176.897 176.094 -0.170 0.000 1.363 177 V CA 0.248 62.361 62.300 -0.311 0.000 1.162 177 V CB -0.112 31.209 31.823 -0.837 0.000 0.947 177 V HN 0.814 nan 8.190 nan 0.000 0.454 178 V N 3.517 123.335 119.914 -0.160 0.000 2.372 178 V HA 0.546 4.666 4.120 0.000 0.000 0.261 178 V C -0.154 175.943 176.094 0.006 0.000 1.055 178 V CA 0.249 62.491 62.300 -0.097 0.000 0.930 178 V CB 0.162 31.873 31.823 -0.187 0.000 1.031 178 V HN 0.610 nan 8.190 nan 0.000 0.479 179 N N 5.973 124.690 118.700 0.028 0.000 2.517 179 N HA 0.260 5.001 4.740 0.000 0.000 0.285 179 N C -0.134 175.415 175.510 0.065 0.000 1.528 179 N CA -0.276 52.815 53.050 0.067 0.000 0.892 179 N CB 0.705 39.220 38.487 0.048 0.000 1.356 179 N HN 0.695 nan 8.380 nan 0.000 0.495 180 R N 0.972 121.511 120.500 0.065 0.000 2.643 180 R HA 0.161 4.501 4.340 0.000 0.000 0.270 180 R C -1.059 175.304 176.300 0.106 0.000 1.061 180 R CA -0.976 55.162 56.100 0.063 0.000 1.107 180 R CB 0.305 30.625 30.300 0.035 0.000 0.999 180 R HN 0.009 nan 8.270 nan 0.000 0.460 181 P HA -0.193 nan 4.420 nan 0.000 0.216 181 P C -0.258 177.094 177.300 0.088 0.000 1.153 181 P CA 1.121 64.261 63.100 0.066 0.000 0.858 181 P CB -0.018 31.705 31.700 0.039 0.000 0.789 182 D N -0.326 120.140 120.400 0.109 0.000 2.884 182 D HA -0.180 4.460 4.640 0.000 0.000 0.222 182 D C -0.449 175.876 176.300 0.042 0.000 1.166 182 D CA 1.306 55.369 54.000 0.105 0.000 0.652 182 D CB -1.936 39.003 40.800 0.233 0.000 1.060 182 D HN 0.239 nan 8.370 nan 0.000 0.416 183 D N -0.013 120.402 120.400 0.026 0.000 7.011 183 D HA -0.166 4.474 4.640 0.000 0.000 0.125 183 D C 0.745 177.034 176.300 -0.018 0.000 1.093 183 D CA 1.575 55.578 54.000 0.004 0.000 0.765 183 D CB -0.048 40.755 40.800 0.006 0.000 1.507 183 D HN 0.427 nan 8.370 nan 0.000 0.865 184 D N 1.025 121.404 120.400 -0.034 0.000 2.808 184 D HA -0.256 4.385 4.640 0.000 0.000 0.195 184 D C 0.667 176.919 176.300 -0.079 0.000 1.057 184 D CA 1.594 55.565 54.000 -0.048 0.000 1.026 184 D CB -0.466 40.317 40.800 -0.029 0.000 1.115 184 D HN 0.666 nan 8.370 nan 0.000 0.421 185 E N -0.346 119.802 120.200 -0.087 0.000 2.474 185 E HA 0.326 4.676 4.350 0.000 0.000 0.195 185 E C 0.398 176.837 176.600 -0.269 0.000 1.039 185 E CA 0.454 56.784 56.400 -0.117 0.000 0.881 185 E CB 0.682 30.352 29.700 -0.049 0.000 0.970 185 E HN 0.410 nan 8.360 nan 0.000 0.486 186 A N 2.219 124.827 122.820 -0.353 0.000 2.279 186 A HA 0.293 4.613 4.320 0.000 0.000 0.306 186 A C 0.001 177.269 177.584 -0.527 0.000 1.300 186 A CA -0.346 51.217 52.037 -0.789 0.000 0.925 186 A CB 0.318 19.105 19.000 -0.355 0.000 1.152 186 A HN -0.160 nan 8.150 nan 0.000 0.544 187 K N 0.997 121.042 120.400 -0.593 0.000 2.295 187 K HA 0.787 5.107 4.320 0.000 0.000 0.239 187 K C -0.989 175.450 176.600 -0.268 0.000 0.991 187 K CA -0.731 55.371 56.287 -0.308 0.000 0.845 187 K CB 2.138 34.498 32.500 -0.234 0.000 1.197 187 K HN 0.361 nan 8.250 nan 0.000 0.441 188 V N 2.040 121.841 119.914 -0.187 0.000 2.733 188 V HA 0.486 4.607 4.120 0.000 0.000 0.306 188 V C -0.604 175.340 176.094 -0.249 0.000 1.084 188 V CA -0.839 61.323 62.300 -0.230 0.000 0.905 188 V CB 2.086 33.789 31.823 -0.200 0.000 1.010 188 V HN 0.579 nan 8.190 nan 0.000 0.424 189 I N 3.866 124.217 120.570 -0.365 0.000 2.406 189 I HA 0.482 4.652 4.170 0.000 0.000 0.290 189 I C -0.513 175.271 176.117 -0.554 0.000 0.999 189 I CA -0.532 60.561 61.300 -0.345 0.000 1.124 189 I CB 1.483 39.297 38.000 -0.311 0.000 1.289 189 I HN 0.583 nan 8.210 nan 0.000 0.441 190 H N 4.611 123.392 119.070 -0.482 0.000 2.519 190 H HA 0.198 4.755 4.556 0.000 0.000 0.316 190 H C -1.015 173.769 175.328 -0.907 0.000 1.065 190 H CA -0.506 55.046 56.048 -0.828 0.000 1.264 190 H CB 1.988 31.017 29.762 -1.222 0.000 1.413 190 H HN 0.464 nan 8.280 nan 0.000 0.465 191 D N 4.099 124.104 120.400 -0.658 0.000 2.485 191 D HA 0.057 4.697 4.640 0.000 0.000 0.221 191 D C -0.372 175.639 176.300 -0.482 0.000 1.112 191 D CA -0.560 53.157 54.000 -0.472 0.000 0.911 191 D CB -0.127 40.573 40.800 -0.166 0.000 1.019 191 D HN 0.298 nan 8.370 nan 0.000 0.516 192 F N 2.024 121.717 119.950 -0.429 0.000 2.873 192 F HA 0.289 4.816 4.527 0.000 0.000 0.289 192 F C 1.965 177.681 175.800 -0.141 0.000 1.206 192 F CA -0.612 57.190 58.000 -0.329 0.000 1.401 192 F CB -0.428 38.310 39.000 -0.436 0.000 0.996 192 F HN 0.444 nan 8.300 nan 0.000 0.511 193 A N -0.926 121.866 122.820 -0.046 0.000 2.024 193 A HA -0.203 4.117 4.320 0.000 0.000 0.220 193 A C 1.137 178.714 177.584 -0.013 0.000 1.164 193 A CA 1.628 53.613 52.037 -0.086 0.000 0.643 193 A CB -0.818 17.915 19.000 -0.445 0.000 0.806 193 A HN 0.478 nan 8.150 nan 0.000 0.451 194 Y N -3.478 116.996 120.300 0.291 0.000 2.636 194 Y HA 0.254 4.804 4.550 0.001 0.000 0.260 194 Y C 0.253 176.367 175.900 0.356 0.000 1.177 194 Y CA -1.005 57.249 58.100 0.257 0.000 1.209 194 Y CB -0.154 38.254 38.460 -0.087 0.000 1.166 194 Y HN 0.343 nan 8.280 nan 0.000 0.531 195 Y N 0.788 121.215 120.300 0.212 0.000 2.623 195 Y HA 0.235 4.785 4.550 0.000 0.000 0.341 195 Y C -1.114 174.572 175.900 -0.357 0.000 1.292 195 Y CA -1.281 56.796 58.100 -0.039 0.000 1.840 195 Y CB -0.796 37.574 38.460 -0.150 0.000 1.865 195 Y HN 0.101 nan 8.280 nan 0.000 0.440 196 W N 4.060 125.419 121.300 0.097 0.000 2.962 196 W HA 0.364 5.024 4.660 -0.000 0.000 0.341 196 W C -1.715 174.702 176.519 -0.170 0.000 1.155 196 W CA -2.162 55.156 57.345 -0.046 0.000 1.165 196 W CB 1.126 30.824 29.460 0.396 0.000 1.435 196 W HN 0.079 nan 8.180 nan 0.000 0.546 197 P HA -0.249 nan 4.420 nan 0.000 0.218 197 P C 1.336 178.728 177.300 0.153 0.000 1.148 197 P CA 1.956 64.901 63.100 -0.260 0.000 0.822 197 P CB 0.033 31.177 31.700 -0.928 0.000 0.784 198 H N -3.166 115.910 119.070 0.010 0.000 2.559 198 H HA 0.015 4.571 4.556 0.000 0.000 0.273 198 H C 0.860 176.123 175.328 -0.108 0.000 1.000 198 H CA 0.945 56.987 56.048 -0.010 0.000 1.195 198 H CB -1.037 28.652 29.762 -0.122 0.000 1.368 198 H HN 0.243 nan 8.280 nan 0.000 0.592 199 Y N 0.323 120.612 120.300 -0.018 0.000 2.607 199 Y HA 0.313 4.863 4.550 -0.000 0.000 0.276 199 Y C 0.869 176.709 175.900 -0.099 0.000 1.117 199 Y CA 0.385 58.449 58.100 -0.060 0.000 1.273 199 Y CB 0.726 39.153 38.460 -0.056 0.000 1.282 199 Y HN 0.165 nan 8.280 nan 0.000 0.514 200 T N 0.137 114.728 114.554 0.062 0.000 2.942 200 T HA 0.399 4.749 4.350 0.000 0.000 0.327 200 T C -3.099 171.556 174.700 -0.076 0.000 1.360 200 T CA -1.792 60.283 62.100 -0.042 0.000 1.055 200 T CB 1.613 70.489 68.868 0.014 0.000 1.261 200 T HN -0.376 nan 8.240 nan 0.000 0.485 201 P HA 0.290 nan 4.420 nan 0.000 0.271 201 P C -0.377 176.847 177.300 -0.128 0.000 1.216 201 P CA -0.499 62.554 63.100 -0.078 0.000 0.771 201 P CB 0.211 31.886 31.700 -0.042 0.000 0.864 202 I N 3.413 123.857 120.570 -0.210 0.000 2.260 202 I HA 0.028 4.198 4.170 0.000 0.000 0.297 202 I C 1.610 177.722 176.117 -0.008 0.000 1.143 202 I CA 0.409 61.561 61.300 -0.248 0.000 1.271 202 I CB -0.573 37.237 38.000 -0.318 0.000 1.461 202 I HN 0.426 nan 8.210 nan 0.000 0.530 203 T N 3.538 118.163 114.554 0.118 0.000 2.978 203 T HA 0.030 4.380 4.350 0.000 0.000 0.262 203 T C 0.829 175.604 174.700 0.125 0.000 1.063 203 T CA 0.193 62.375 62.100 0.136 0.000 1.140 203 T CB 0.129 69.078 68.868 0.136 0.000 0.886 203 T HN 0.660 nan 8.240 nan 0.000 0.470 204 R N -0.161 120.421 120.500 0.136 0.000 2.626 204 R HA 0.542 4.883 4.340 0.000 0.000 0.274 204 R C -1.143 175.197 176.300 0.067 0.000 1.031 204 R CA -1.090 55.053 56.100 0.071 0.000 0.898 204 R CB 1.370 31.684 30.300 0.023 0.000 1.222 204 R HN 0.008 nan 8.270 nan 0.000 0.455 205 R N 2.705 123.221 120.500 0.026 0.000 2.288 205 R HA 0.079 4.419 4.340 0.000 0.000 0.330 205 R C -0.595 175.677 176.300 -0.047 0.000 1.069 205 R CA -0.295 55.810 56.100 0.008 0.000 0.941 205 R CB 0.730 31.032 30.300 0.002 0.000 0.998 205 R HN 0.554 nan 8.270 nan 0.000 0.452 206 Q N 2.433 122.184 119.800 -0.081 0.000 2.352 206 Q HA 0.018 4.358 4.340 0.000 0.000 0.260 206 Q C -0.715 175.242 176.000 -0.072 0.000 0.976 206 Q CA 0.544 56.269 55.803 -0.130 0.000 0.881 206 Q CB 1.283 29.818 28.738 -0.337 0.000 1.235 206 Q HN 0.554 nan 8.270 nan 0.000 0.419 207 D N 1.478 121.762 120.400 -0.194 0.000 2.846 207 D HA 0.169 4.810 4.640 0.000 0.000 0.279 207 D C -0.914 175.186 176.300 -0.333 0.000 1.222 207 D CA -0.108 53.774 54.000 -0.196 0.000 0.769 207 D CB 0.134 40.819 40.800 -0.192 0.000 1.299 207 D HN 0.364 nan 8.370 nan 0.000 0.537 208 H N -0.289 118.738 119.070 -0.072 0.000 2.713 208 H HA 0.262 4.818 4.556 0.000 0.000 0.340 208 H C 0.447 175.759 175.328 -0.027 0.000 1.271 208 H CA -0.620 55.363 56.048 -0.108 0.000 1.306 208 H CB 1.514 31.046 29.762 -0.382 0.000 1.839 208 H HN 0.098 nan 8.280 nan 0.000 0.627 209 D N 0.158 120.649 120.400 0.152 0.000 2.183 209 D HA 0.001 4.641 4.640 0.000 0.000 0.203 209 D C 0.428 176.780 176.300 0.087 0.000 0.969 209 D CA 1.360 55.416 54.000 0.093 0.000 0.842 209 D CB 0.562 41.406 40.800 0.073 0.000 0.957 209 D HN 0.222 nan 8.370 nan 0.000 0.484 210 I N 1.076 121.703 120.570 0.094 0.000 2.500 210 I HA 0.282 4.453 4.170 0.000 0.000 0.286 210 I C -0.512 175.607 176.117 0.004 0.000 1.063 210 I CA -0.288 61.037 61.300 0.043 0.000 1.062 210 I CB 1.402 39.393 38.000 -0.016 0.000 1.223 210 I HN -0.234 nan 8.210 nan 0.000 0.435 211 M N 6.536 126.140 119.600 0.007 0.000 2.190 211 M HA 0.493 4.973 4.480 0.000 0.000 0.312 211 M C -1.140 175.028 176.300 -0.220 0.000 0.990 211 M CA -0.890 54.344 55.300 -0.109 0.000 0.927 211 M CB 2.389 35.074 32.600 0.141 0.000 1.571 211 M HN 0.171 nan 8.290 nan 0.000 0.427 212 L N 3.975 124.917 121.223 -0.467 0.000 2.295 212 L HA 0.650 4.990 4.340 0.000 0.000 0.285 212 L C -0.839 175.591 176.870 -0.733 0.000 1.035 212 L CA 0.011 54.601 54.840 -0.417 0.000 0.806 212 L CB 0.570 42.461 42.059 -0.281 0.000 1.214 212 L HN 0.480 nan 8.230 nan 0.000 0.426 213 F N 0.059 119.803 119.950 -0.343 0.000 2.577 213 F HA 0.656 5.183 4.527 0.000 0.000 0.318 213 F C 0.436 175.850 175.800 -0.644 0.000 1.065 213 F CA -0.762 56.951 58.000 -0.479 0.000 0.929 213 F CB 2.310 40.945 39.000 -0.609 0.000 1.237 213 F HN 0.319 nan 8.300 nan 0.000 0.468 214 T N 1.553 115.994 114.554 -0.188 0.000 2.824 214 T HA 0.271 4.621 4.350 0.000 0.000 0.282 214 T C 0.351 175.039 174.700 -0.021 0.000 0.993 214 T CA -0.427 61.592 62.100 -0.136 0.000 0.967 214 T CB 0.572 69.397 68.868 -0.072 0.000 0.960 214 T HN 0.598 nan 8.240 nan 0.000 0.441 215 F N 3.515 123.427 119.950 -0.063 0.000 2.234 215 F HA -0.022 4.505 4.527 0.000 0.000 0.299 215 F C 2.329 178.158 175.800 0.047 0.000 1.087 215 F CA 1.283 59.329 58.000 0.076 0.000 1.340 215 F CB 0.129 39.241 39.000 0.186 0.000 1.031 215 F HN 0.670 nan 8.300 nan 0.000 0.500 216 S N 0.396 116.081 115.700 -0.024 0.000 2.392 216 S HA -0.225 4.245 4.470 0.000 0.000 0.232 216 S C 1.619 176.203 174.600 -0.027 0.000 1.041 216 S CA 1.441 59.586 58.200 -0.093 0.000 1.026 216 S CB -0.271 62.937 63.200 0.012 0.000 0.845 216 S HN 0.318 nan 8.310 nan 0.000 0.465 217 K N 0.389 120.812 120.400 0.039 0.000 2.353 217 K HA 0.372 4.692 4.320 0.000 0.000 0.195 217 K C 1.610 178.448 176.600 0.397 0.000 1.031 217 K CA 0.077 56.482 56.287 0.196 0.000 1.079 217 K CB -0.076 32.389 32.500 -0.057 0.000 0.857 217 K HN 0.419 nan 8.250 nan 0.000 0.535 218 I N 0.710 121.361 120.570 0.136 0.000 2.315 218 I HA -0.168 4.002 4.170 0.000 0.000 0.233 218 I C 2.151 178.235 176.117 -0.055 0.000 1.067 218 I CA 1.704 63.016 61.300 0.020 0.000 1.376 218 I CB -0.591 37.169 38.000 -0.400 0.000 1.143 218 I HN 0.052 nan 8.210 nan 0.000 0.421 219 T N -2.041 112.322 114.554 -0.318 0.000 3.044 219 T HA 0.336 4.687 4.350 0.000 0.000 0.250 219 T C 1.450 176.023 174.700 -0.211 0.000 1.081 219 T CA 0.461 62.346 62.100 -0.359 0.000 1.040 219 T CB 0.679 69.318 68.868 -0.381 0.000 0.962 219 T HN 0.670 nan 8.240 nan 0.000 0.506 220 G N 1.173 109.885 108.800 -0.148 0.000 2.157 220 G HA2 -0.225 3.735 3.960 0.000 0.000 0.239 220 G HA3 -0.225 3.735 3.960 0.000 0.000 0.239 220 G C -0.090 174.680 174.900 -0.218 0.000 0.982 220 G CA -0.000 45.131 45.100 0.051 0.000 0.650 220 G HN 0.693 nan 8.290 nan 0.000 0.527 221 H N 0.669 119.456 119.070 -0.472 0.000 2.799 221 H HA 0.572 5.128 4.556 0.000 0.000 0.225 221 H C 1.776 176.943 175.328 -0.267 0.000 1.904 221 H CA 0.633 56.412 56.048 -0.448 0.000 1.344 221 H CB 0.542 29.858 29.762 -0.743 0.000 1.744 221 H HN 0.428 nan 8.280 nan 0.000 0.542 222 A N 1.374 124.163 122.820 -0.053 0.000 2.015 222 A HA -0.058 4.262 4.320 0.000 0.000 0.219 222 A C 2.473 180.081 177.584 0.041 0.000 1.163 222 A CA 1.295 53.337 52.037 0.008 0.000 0.646 222 A CB -0.302 18.713 19.000 0.024 0.000 0.806 222 A HN 0.661 nan 8.150 nan 0.000 0.448 223 G N -1.503 107.323 108.800 0.042 0.000 2.985 223 G HA2 0.151 4.111 3.960 0.000 0.000 0.209 223 G HA3 0.151 4.111 3.960 0.000 0.000 0.209 223 G C 1.321 176.266 174.900 0.075 0.000 1.165 223 G CA 0.818 45.946 45.100 0.048 0.000 0.776 223 G HN 0.429 nan 8.290 nan 0.000 0.541 224 S N 0.544 116.316 115.700 0.119 0.000 2.461 224 S HA 0.052 4.523 4.470 0.000 0.000 0.228 224 S C 1.139 175.832 174.600 0.155 0.000 1.005 224 S CA -0.182 58.116 58.200 0.163 0.000 0.942 224 S CB 0.012 63.402 63.200 0.317 0.000 0.776 224 S HN 0.385 nan 8.310 nan 0.000 0.514 225 R N 0.775 121.361 120.500 0.144 0.000 3.264 225 R HA -0.136 4.204 4.340 0.000 0.000 0.251 225 R C -1.184 175.211 176.300 0.158 0.000 0.971 225 R CA 0.473 56.648 56.100 0.125 0.000 0.658 225 R CB -2.354 27.994 30.300 0.080 0.000 1.095 225 R HN 0.288 nan 8.270 nan 0.000 0.443 226 I N -0.030 120.681 120.570 0.235 0.000 2.468 226 I HA 0.531 4.701 4.170 0.000 0.000 0.285 226 I C 0.966 177.272 176.117 0.314 0.000 1.039 226 I CA -0.349 61.118 61.300 0.277 0.000 1.074 226 I CB 1.909 40.066 38.000 0.261 0.000 1.228 226 I HN 0.308 nan 8.210 nan 0.000 0.436 227 G N 5.322 114.286 108.800 0.275 0.000 2.680 227 G HA2 0.763 4.724 3.960 0.000 0.000 0.290 227 G HA3 0.763 4.724 3.960 0.000 0.000 0.290 227 G C -2.097 173.041 174.900 0.397 0.000 1.355 227 G CA -0.606 44.597 45.100 0.173 0.000 0.903 227 G HN 0.600 nan 8.290 nan 0.000 0.474 228 W N -1.149 120.302 121.300 0.252 0.000 3.029 228 W HA 0.839 5.499 4.660 0.000 0.000 0.339 228 W C -0.441 176.229 176.519 0.252 0.000 1.198 228 W CA -1.491 55.993 57.345 0.232 0.000 1.148 228 W CB 1.699 31.302 29.460 0.239 0.000 1.451 228 W HN 0.828 nan 8.180 nan 0.000 0.564 229 A N 2.410 125.485 122.820 0.425 0.000 2.355 229 A HA 0.818 5.138 4.320 0.000 0.000 0.317 229 A C -1.526 176.256 177.584 0.329 0.000 1.094 229 A CA -1.011 51.187 52.037 0.269 0.000 0.764 229 A CB 1.016 20.106 19.000 0.150 0.000 1.230 229 A HN 0.765 nan 8.150 nan 0.000 0.448 230 L N 2.917 124.315 121.223 0.292 0.000 2.280 230 L HA 0.538 4.878 4.340 0.000 0.000 0.287 230 L C -0.973 175.991 176.870 0.157 0.000 1.023 230 L CA -0.726 54.256 54.840 0.236 0.000 0.819 230 L CB 1.398 43.609 42.059 0.254 0.000 1.212 230 L HN 0.418 nan 8.230 nan 0.000 0.420 231 V N 3.817 123.825 119.914 0.156 0.000 2.444 231 V HA 0.263 4.383 4.120 0.000 0.000 0.294 231 V C 0.611 176.810 176.094 0.175 0.000 1.022 231 V CA -0.689 61.706 62.300 0.157 0.000 0.850 231 V CB 1.819 33.750 31.823 0.180 0.000 0.992 231 V HN 0.699 nan 8.190 nan 0.000 0.426 232 K N 1.189 121.660 120.400 0.118 0.000 2.021 232 K HA -0.000 4.320 4.320 0.000 0.000 0.205 232 K C 0.765 177.472 176.600 0.178 0.000 1.047 232 K CA 0.702 57.043 56.287 0.091 0.000 0.943 232 K CB 0.108 32.636 32.500 0.047 0.000 0.725 232 K HN 0.709 nan 8.250 nan 0.000 0.439 233 D N 1.776 122.263 120.400 0.145 0.000 2.382 233 D HA -0.063 4.578 4.640 0.000 0.000 0.259 233 D C 0.755 177.144 176.300 0.149 0.000 1.224 233 D CA 0.401 54.479 54.000 0.130 0.000 0.894 233 D CB 1.109 41.947 40.800 0.063 0.000 1.127 233 D HN 0.025 nan 8.370 nan 0.000 0.487 234 K N 3.381 123.874 120.400 0.155 0.000 2.147 234 K HA -0.211 4.109 4.320 0.000 0.000 0.205 234 K C 1.109 177.637 176.600 -0.120 0.000 1.049 234 K CA 1.074 57.293 56.287 -0.113 0.000 0.936 234 K CB 0.248 32.678 32.500 -0.116 0.000 0.722 234 K HN 0.247 nan 8.250 nan 0.000 0.446 235 E N 0.358 120.539 120.200 -0.032 0.000 2.107 235 E HA -0.081 4.269 4.350 0.000 0.000 0.191 235 E C 1.859 178.449 176.600 -0.016 0.000 0.982 235 E CA 0.728 57.113 56.400 -0.025 0.000 0.809 235 E CB 0.014 29.711 29.700 -0.005 0.000 0.756 235 E HN 0.100 nan 8.360 nan 0.000 0.459 236 V N 0.556 120.468 119.914 -0.003 0.000 2.270 236 V HA -0.234 3.886 4.120 0.000 0.000 0.245 236 V C 2.283 178.380 176.094 0.005 0.000 1.043 236 V CA 1.709 64.013 62.300 0.006 0.000 1.014 236 V CB -0.947 30.884 31.823 0.013 0.000 0.645 236 V HN 0.364 nan 8.190 nan 0.000 0.447 237 A N 0.084 122.899 122.820 -0.008 0.000 1.873 237 A HA -0.349 3.971 4.320 0.000 0.000 0.218 237 A C 2.310 179.857 177.584 -0.063 0.000 1.193 237 A CA 2.633 54.651 52.037 -0.031 0.000 0.629 237 A CB -0.624 18.317 19.000 -0.098 0.000 0.826 237 A HN 0.530 nan 8.150 nan 0.000 0.447 238 K N -0.879 119.459 120.400 -0.103 0.000 2.147 238 K HA -0.154 4.167 4.320 0.000 0.000 0.205 238 K C 1.845 178.457 176.600 0.020 0.000 1.049 238 K CA 1.427 57.678 56.287 -0.060 0.000 0.936 238 K CB 0.000 32.458 32.500 -0.070 0.000 0.722 238 K HN 0.222 nan 8.250 nan 0.000 0.446 239 K N 0.187 120.612 120.400 0.040 0.000 2.116 239 K HA -0.006 4.315 4.320 0.000 0.000 0.203 239 K C 2.007 178.696 176.600 0.149 0.000 1.052 239 K CA 1.167 57.517 56.287 0.105 0.000 0.952 239 K CB -0.101 32.457 32.500 0.096 0.000 0.729 239 K HN 0.278 nan 8.250 nan 0.000 0.446 240 M N 0.306 119.965 119.600 0.098 0.000 2.117 240 M HA -0.161 4.320 4.480 0.000 0.000 0.262 240 M C 2.201 178.601 176.300 0.166 0.000 1.065 240 M CA 1.274 56.638 55.300 0.106 0.000 1.114 240 M CB -0.336 32.301 32.600 0.061 0.000 1.361 240 M HN -0.176 nan 8.290 nan 0.000 0.408 241 V N 0.486 120.467 119.914 0.112 0.000 2.307 241 V HA -0.245 3.876 4.120 0.000 0.000 0.245 241 V C 2.023 178.218 176.094 0.168 0.000 1.045 241 V CA 1.954 64.326 62.300 0.120 0.000 1.024 241 V CB -0.686 31.107 31.823 -0.051 0.000 0.651 241 V HN 0.482 nan 8.190 nan 0.000 0.449 242 E N -0.919 119.367 120.200 0.144 0.000 2.110 242 E HA -0.268 4.082 4.350 0.000 0.000 0.193 242 E C 2.068 178.732 176.600 0.107 0.000 0.988 242 E CA 1.685 58.169 56.400 0.140 0.000 0.804 242 E CB -0.303 29.481 29.700 0.140 0.000 0.745 242 E HN 0.780 nan 8.360 nan 0.000 0.458 243 Y N 1.370 121.656 120.300 -0.023 0.000 2.145 243 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 243 Y C 1.975 177.806 175.900 -0.115 0.000 1.145 243 Y CA 1.534 59.535 58.100 -0.166 0.000 1.148 243 Y CB -0.074 38.214 38.460 -0.288 0.000 0.981 243 Y HN -0.069 nan 8.280 nan 0.000 0.507 244 I N -0.347 120.300 120.570 0.129 0.000 2.226 244 I HA -0.319 3.851 4.170 0.000 0.000 0.245 244 I C 2.039 178.009 176.117 -0.245 0.000 1.100 244 I CA 0.742 62.013 61.300 -0.049 0.000 1.374 244 I CB -0.449 37.604 38.000 0.088 0.000 1.057 244 I HN 0.259 nan 8.210 nan 0.000 0.413 245 I N 0.471 120.953 120.570 -0.147 0.000 2.145 245 I HA -0.275 3.895 4.170 0.000 0.000 0.244 245 I C 2.580 178.612 176.117 -0.141 0.000 1.075 245 I CA 1.703 62.925 61.300 -0.131 0.000 1.332 245 I CB -1.304 36.745 38.000 0.081 0.000 1.033 245 I HN 0.068 nan 8.210 nan 0.000 0.410 246 V N 0.789 120.608 119.914 -0.158 0.000 2.283 246 V HA -0.206 3.914 4.120 0.000 0.000 0.243 246 V C 2.390 178.342 176.094 -0.238 0.000 1.039 246 V CA 1.727 63.926 62.300 -0.168 0.000 1.016 246 V CB -0.802 30.921 31.823 -0.166 0.000 0.650 246 V HN 0.476 nan 8.190 nan 0.000 0.449 247 N N 0.423 118.887 118.700 -0.394 0.000 2.091 247 N HA -0.205 4.535 4.740 0.000 0.000 0.193 247 N C 1.531 176.899 175.510 -0.235 0.000 1.021 247 N CA 2.259 55.068 53.050 -0.403 0.000 0.862 247 N CB 0.118 38.210 38.487 -0.659 0.000 1.018 247 N HN 0.609 nan 8.380 nan 0.000 0.429 248 S N -1.317 114.245 115.700 -0.229 0.000 2.752 248 S HA 0.170 4.640 4.470 0.000 0.000 0.242 248 S C 0.420 174.901 174.600 -0.198 0.000 0.914 248 S CA -0.278 57.814 58.200 -0.179 0.000 1.427 248 S CB -0.671 62.436 63.200 -0.156 0.000 1.244 248 S HN 0.290 nan 8.310 nan 0.000 0.655 249 I N 2.071 122.503 120.570 -0.231 0.000 6.697 249 I HA -0.161 4.009 4.170 0.000 0.000 0.126 249 I C 1.087 176.976 176.117 -0.380 0.000 1.764 249 I CA 0.692 61.855 61.300 -0.228 0.000 2.245 249 I CB -2.161 35.763 38.000 -0.126 0.000 3.404 249 I HN 1.033 nan 8.210 nan 0.000 0.228 250 G N -0.065 108.250 108.800 -0.807 0.000 2.508 250 G HA2 -0.015 3.945 3.960 0.000 0.000 0.220 250 G HA3 -0.015 3.945 3.960 0.000 0.000 0.220 250 G C -0.632 173.916 174.900 -0.586 0.000 1.287 250 G CA -0.435 43.880 45.100 -1.308 0.000 0.916 250 G HN 0.635 nan 8.290 nan 0.000 0.574 251 V N 0.027 119.754 119.914 -0.312 0.000 2.841 251 V HA 0.658 4.779 4.120 0.000 0.000 0.310 251 V C 0.896 176.983 176.094 -0.012 0.000 1.090 251 V CA 0.155 62.405 62.300 -0.084 0.000 0.930 251 V CB 1.683 33.526 31.823 0.032 0.000 1.014 251 V HN 1.859 nan 8.190 nan 0.000 0.425 252 S N 2.801 118.498 115.700 -0.006 0.000 2.784 252 S HA -0.037 4.434 4.470 0.000 0.000 0.322 252 S C 1.177 175.785 174.600 0.013 0.000 1.234 252 S CA 0.114 58.314 58.200 0.001 0.000 1.064 252 S CB 0.263 63.465 63.200 0.003 0.000 0.787 252 S HN 0.723 nan 8.310 nan 0.000 0.506 253 K N 3.428 123.833 120.400 0.009 0.000 2.026 253 K HA -0.102 4.219 4.320 0.000 0.000 0.208 253 K C 2.294 178.891 176.600 -0.005 0.000 1.048 253 K CA 2.025 58.321 56.287 0.015 0.000 0.929 253 K CB -0.208 32.299 32.500 0.012 0.000 0.713 253 K HN 0.861 nan 8.250 nan 0.000 0.439 254 E N -0.203 119.989 120.200 -0.013 0.000 2.153 254 E HA -0.155 4.195 4.350 0.000 0.000 0.194 254 E C 1.972 178.554 176.600 -0.030 0.000 0.988 254 E CA 1.158 57.544 56.400 -0.023 0.000 0.811 254 E CB -0.513 29.175 29.700 -0.021 0.000 0.746 254 E HN 0.061 nan 8.360 nan 0.000 0.466 255 S N 0.895 116.587 115.700 -0.015 0.000 2.370 255 S HA -0.182 4.288 4.470 0.000 0.000 0.226 255 S C 2.025 176.592 174.600 -0.055 0.000 1.033 255 S CA 1.509 59.702 58.200 -0.010 0.000 1.011 255 S CB -0.090 63.124 63.200 0.023 0.000 0.852 255 S HN 0.361 nan 8.310 nan 0.000 0.457 256 Q N -0.254 119.519 119.800 -0.046 0.000 2.049 256 Q HA -0.015 4.325 4.340 0.000 0.000 0.198 256 Q C 2.284 178.211 176.000 -0.122 0.000 0.971 256 Q CA 1.276 57.034 55.803 -0.075 0.000 0.833 256 Q CB -0.240 28.486 28.738 -0.019 0.000 0.896 256 Q HN 0.392 nan 8.270 nan 0.000 0.434 257 V N 1.121 120.982 119.914 -0.089 0.000 2.407 257 V HA -0.251 3.869 4.120 0.000 0.000 0.248 257 V C 2.331 178.342 176.094 -0.138 0.000 1.055 257 V CA 1.831 64.071 62.300 -0.099 0.000 1.049 257 V CB -0.499 31.286 31.823 -0.063 0.000 0.662 257 V HN 0.295 nan 8.190 nan 0.000 0.455 258 R N -0.434 119.982 120.500 -0.139 0.000 2.090 258 R HA -0.120 4.220 4.340 0.000 0.000 0.228 258 R C 2.310 178.440 176.300 -0.284 0.000 1.110 258 R CA 1.734 57.733 56.100 -0.167 0.000 0.973 258 R CB -0.298 29.934 30.300 -0.114 0.000 0.869 258 R HN 0.494 nan 8.270 nan 0.000 0.440 259 T N 0.635 114.959 114.554 -0.383 0.000 2.746 259 T HA -0.091 4.259 4.350 0.000 0.000 0.267 259 T C 1.760 176.061 174.700 -0.666 0.000 1.039 259 T CA 1.320 62.937 62.100 -0.804 0.000 1.142 259 T CB -0.202 68.173 68.868 -0.822 0.000 0.866 259 T HN 0.434 nan 8.240 nan 0.000 0.444 260 A N 1.640 124.212 122.820 -0.414 0.000 1.877 260 A HA -0.107 4.213 4.320 0.000 0.000 0.216 260 A C 2.178 179.611 177.584 -0.251 0.000 1.186 260 A CA 2.069 53.919 52.037 -0.310 0.000 0.620 260 A CB -0.568 18.298 19.000 -0.223 0.000 0.822 260 A HN 0.382 nan 8.150 nan 0.000 0.443 261 K N 0.329 120.598 120.400 -0.218 0.000 2.020 261 K HA -0.203 4.117 4.320 0.000 0.000 0.212 261 K C 1.721 178.214 176.600 -0.178 0.000 1.050 261 K CA 2.131 58.316 56.287 -0.169 0.000 0.929 261 K CB -0.644 31.770 32.500 -0.144 0.000 0.714 261 K HN 0.625 nan 8.250 nan 0.000 0.443 262 I N -1.120 119.292 120.570 -0.263 0.000 2.286 262 I HA -0.109 4.061 4.170 0.000 0.000 0.245 262 I C 1.750 177.747 176.117 -0.200 0.000 1.104 262 I CA 1.338 62.465 61.300 -0.289 0.000 1.397 262 I CB -0.413 37.214 38.000 -0.622 0.000 1.072 262 I HN 0.118 nan 8.210 nan 0.000 0.417 263 L N 0.964 122.037 121.223 -0.250 0.000 2.043 263 L HA -0.235 4.105 4.340 0.000 0.000 0.212 263 L C 2.381 179.165 176.870 -0.143 0.000 1.075 263 L CA 1.679 56.395 54.840 -0.207 0.000 0.752 263 L CB -1.084 40.793 42.059 -0.303 0.000 0.891 263 L HN 0.419 nan 8.230 nan 0.000 0.432 264 N N -0.487 118.133 118.700 -0.133 0.000 2.188 264 N HA -0.119 4.622 4.740 0.000 0.000 0.184 264 N C 1.867 177.354 175.510 -0.038 0.000 1.018 264 N CA 1.010 54.010 53.050 -0.083 0.000 0.858 264 N CB -0.263 38.173 38.487 -0.084 0.000 0.989 264 N HN 0.103 nan 8.380 nan 0.000 0.426 265 V N 2.009 121.913 119.914 -0.017 0.000 2.237 265 V HA -0.174 3.946 4.120 0.000 0.000 0.245 265 V C 2.499 178.623 176.094 0.050 0.000 1.046 265 V CA 1.084 63.409 62.300 0.042 0.000 1.007 265 V CB -0.633 31.258 31.823 0.114 0.000 0.638 265 V HN 0.255 nan 8.190 nan 0.000 0.445 266 L N 0.055 121.313 121.223 0.060 0.000 2.085 266 L HA -0.331 4.009 4.340 0.000 0.000 0.218 266 L C 2.675 179.518 176.870 -0.046 0.000 1.080 266 L CA 2.340 57.152 54.840 -0.047 0.000 0.776 266 L CB -0.394 41.543 42.059 -0.203 0.000 0.891 266 L HN 0.320 nan 8.230 nan 0.000 0.437 267 K N -0.163 120.226 120.400 -0.020 0.000 2.097 267 K HA -0.207 4.113 4.320 0.000 0.000 0.205 267 K C 1.837 178.466 176.600 0.048 0.000 1.050 267 K CA 1.758 58.060 56.287 0.025 0.000 0.938 267 K CB -0.036 32.469 32.500 0.008 0.000 0.718 267 K HN 0.502 nan 8.250 nan 0.000 0.442 268 E N -0.228 119.990 120.200 0.030 0.000 2.051 268 E HA -0.156 4.194 4.350 0.000 0.000 0.192 268 E C 1.893 178.522 176.600 0.049 0.000 0.991 268 E CA 1.603 58.023 56.400 0.034 0.000 0.799 268 E CB -0.192 29.520 29.700 0.021 0.000 0.748 268 E HN 0.213 nan 8.360 nan 0.000 0.449 269 T N -0.058 114.525 114.554 0.049 0.000 2.802 269 T HA -0.218 4.132 4.350 0.000 0.000 0.269 269 T C 1.799 176.560 174.700 0.102 0.000 1.062 269 T CA 1.076 63.215 62.100 0.064 0.000 1.133 269 T CB -0.381 68.524 68.868 0.060 0.000 0.852 269 T HN 0.309 nan 8.240 nan 0.000 0.485 270 C N 1.573 120.949 119.300 0.128 0.000 2.432 270 C HA 0.006 4.466 4.460 0.000 0.000 0.280 270 C C 2.451 177.545 174.990 0.173 0.000 1.353 270 C CA 0.843 59.992 59.018 0.218 0.000 1.766 270 C CB -0.740 27.175 27.740 0.292 0.000 1.924 270 C HN 0.722 nan 8.230 nan 0.000 0.509 271 K N 0.528 120.996 120.400 0.113 0.000 2.418 271 K HA 0.021 4.341 4.320 0.000 0.000 0.195 271 K C 0.918 177.562 176.600 0.074 0.000 1.035 271 K CA 0.481 56.817 56.287 0.081 0.000 1.003 271 K CB -0.126 32.409 32.500 0.058 0.000 0.793 271 K HN 0.300 nan 8.250 nan 0.000 0.494 272 S N 2.502 118.251 115.700 0.082 0.000 2.516 272 S HA -0.007 4.463 4.470 0.000 0.000 0.282 272 S C 0.673 175.324 174.600 0.084 0.000 1.286 272 S CA -0.578 57.664 58.200 0.071 0.000 1.066 272 S CB 0.650 63.889 63.200 0.066 0.000 0.884 272 S HN 0.477 nan 8.310 nan 0.000 0.491 273 E N 3.064 123.303 120.200 0.064 0.000 2.479 273 E HA 0.147 4.497 4.350 0.000 0.000 0.193 273 E C 0.373 177.006 176.600 0.055 0.000 1.049 273 E CA -0.218 56.220 56.400 0.063 0.000 0.870 273 E CB 0.138 29.866 29.700 0.046 0.000 0.944 273 E HN 0.417 nan 8.360 nan 0.000 0.492 274 S N 1.157 116.889 115.700 0.054 0.000 2.525 274 S HA -0.038 4.432 4.470 0.000 0.000 0.285 274 S C 0.913 175.554 174.600 0.068 0.000 1.283 274 S CA -0.307 57.923 58.200 0.050 0.000 1.072 274 S CB 0.942 64.165 63.200 0.040 0.000 0.867 274 S HN 0.305 nan 8.310 nan 0.000 0.492 275 E N 3.097 123.334 120.200 0.061 0.000 2.338 275 E HA -0.077 4.273 4.350 0.000 0.000 0.197 275 E C 1.704 178.381 176.600 0.129 0.000 1.007 275 E CA 1.519 57.962 56.400 0.071 0.000 0.849 275 E CB 0.015 29.739 29.700 0.040 0.000 0.774 275 E HN 0.674 nan 8.360 nan 0.000 0.506 276 S N -1.788 113.989 115.700 0.128 0.000 2.520 276 S HA 0.146 4.616 4.470 0.000 0.000 0.219 276 S C 1.791 176.462 174.600 0.119 0.000 1.028 276 S CA 0.006 58.308 58.200 0.170 0.000 0.921 276 S CB 0.173 63.440 63.200 0.111 0.000 0.844 276 S HN 0.248 nan 8.310 nan 0.000 0.495 277 E N 2.155 122.407 120.200 0.087 0.000 2.030 277 E HA 0.020 4.370 4.350 0.000 0.000 0.189 277 E C 0.483 177.173 176.600 0.151 0.000 0.974 277 E CA 0.043 56.483 56.400 0.066 0.000 0.807 277 E CB -0.080 29.636 29.700 0.026 0.000 0.771 277 E HN 0.464 nan 8.360 nan 0.000 0.451 278 N N 1.134 119.910 118.700 0.126 0.000 2.417 278 N HA -0.130 4.610 4.740 0.000 0.000 0.272 278 N C 0.507 176.052 175.510 0.058 0.000 1.304 278 N CA 0.148 53.275 53.050 0.128 0.000 0.906 278 N CB 0.211 38.798 38.487 0.167 0.000 1.135 278 N HN 0.180 nan 8.380 nan 0.000 0.483 279 F N 4.869 124.679 119.950 -0.234 0.000 2.065 279 F HA -0.238 4.290 4.527 0.001 0.000 0.298 279 F C 1.343 176.883 175.800 -0.432 0.000 1.112 279 F CA 1.733 59.360 58.000 -0.621 0.000 1.212 279 F CB -0.178 38.297 39.000 -0.876 0.000 0.975 279 F HN 0.561 nan 8.300 nan 0.000 0.476 280 F N -0.157 119.710 119.950 -0.138 0.000 2.325 280 F HA -0.153 4.374 4.527 0.000 0.000 0.299 280 F C 2.236 178.160 175.800 0.207 0.000 1.090 280 F CA 0.369 58.327 58.000 -0.070 0.000 1.392 280 F CB -0.338 38.658 39.000 -0.005 0.000 1.053 280 F HN -0.178 nan 8.300 nan 0.000 0.521 281 K N 0.048 120.667 120.400 0.365 0.000 1.991 281 K HA -0.186 4.134 4.320 0.000 0.000 0.207 281 K C 1.932 178.539 176.600 0.012 0.000 1.045 281 K CA 1.366 57.756 56.287 0.171 0.000 0.937 281 K CB -1.177 31.407 32.500 0.140 0.000 0.720 281 K HN 0.273 nan 8.250 nan 0.000 0.438 282 Y N 1.412 121.617 120.300 -0.157 0.000 2.114 282 Y HA -0.265 4.286 4.550 0.001 0.000 0.282 282 Y C 2.161 177.878 175.900 -0.305 0.000 1.165 282 Y CA 2.245 60.202 58.100 -0.238 0.000 1.148 282 Y CB -0.815 37.444 38.460 -0.335 0.000 0.972 282 Y HN 0.139 nan 8.280 nan 0.000 0.504 283 G N -0.011 108.593 108.800 -0.326 0.000 2.480 283 G HA2 -0.326 3.634 3.960 0.000 0.000 0.216 283 G HA3 -0.326 3.634 3.960 0.000 0.000 0.216 283 G C 1.799 176.616 174.900 -0.139 0.000 1.200 283 G CA 1.022 45.938 45.100 -0.307 0.000 0.782 283 G HN 0.398 nan 8.290 nan 0.000 0.554 284 R N -0.115 120.383 120.500 -0.005 0.000 2.117 284 R HA -0.126 4.214 4.340 0.000 0.000 0.243 284 R C 2.527 178.776 176.300 -0.085 0.000 1.143 284 R CA 1.686 57.815 56.100 0.048 0.000 0.968 284 R CB -0.151 30.227 30.300 0.130 0.000 0.863 284 R HN 0.346 nan 8.270 nan 0.000 0.444 285 E N 0.374 120.463 120.200 -0.184 0.000 2.046 285 E HA -0.175 4.175 4.350 0.000 0.000 0.190 285 E C 1.839 178.257 176.600 -0.304 0.000 0.982 285 E CA 1.267 57.527 56.400 -0.233 0.000 0.800 285 E CB -0.155 29.408 29.700 -0.228 0.000 0.756 285 E HN 0.226 nan 8.360 nan 0.000 0.449 286 M N -0.631 118.712 119.600 -0.429 0.000 2.073 286 M HA -0.234 4.246 4.480 0.000 0.000 0.258 286 M C 1.680 177.805 176.300 -0.290 0.000 1.070 286 M CA 1.605 56.655 55.300 -0.416 0.000 1.103 286 M CB -0.109 32.169 32.600 -0.537 0.000 1.321 286 M HN 0.163 nan 8.290 nan 0.000 0.405 287 M N 0.339 119.819 119.600 -0.201 0.000 2.108 287 M HA -0.211 4.270 4.480 0.000 0.000 0.261 287 M C 2.058 178.219 176.300 -0.231 0.000 1.066 287 M CA 1.793 57.047 55.300 -0.077 0.000 1.107 287 M CB -1.380 31.303 32.600 0.139 0.000 1.356 287 M HN 0.312 nan 8.290 nan 0.000 0.406 288 K N 0.202 120.286 120.400 -0.528 0.000 1.985 288 K HA -0.187 4.133 4.320 0.000 0.000 0.210 288 K C 1.932 178.283 176.600 -0.414 0.000 1.047 288 K CA 1.705 57.417 56.287 -0.958 0.000 0.932 288 K CB -0.335 31.766 32.500 -0.665 0.000 0.716 288 K HN 0.391 nan 8.250 nan 0.000 0.439 289 N N 0.403 118.945 118.700 -0.264 0.000 2.069 289 N HA -0.262 4.478 4.740 0.000 0.000 0.196 289 N C 1.849 177.315 175.510 -0.074 0.000 1.024 289 N CA 1.648 54.611 53.050 -0.144 0.000 0.869 289 N CB 0.005 38.407 38.487 -0.142 0.000 1.035 289 N HN 0.223 nan 8.380 nan 0.000 0.434 290 R N -0.677 119.743 120.500 -0.135 0.000 2.081 290 R HA -0.139 4.201 4.340 0.000 0.000 0.235 290 R C 2.120 178.428 176.300 0.014 0.000 1.131 290 R CA 1.759 57.767 56.100 -0.153 0.000 0.960 290 R CB -0.396 29.530 30.300 -0.622 0.000 0.856 290 R HN 0.429 nan 8.270 nan 0.000 0.436 291 W N 1.446 122.702 121.300 -0.074 0.000 2.388 291 W HA -0.092 4.567 4.660 -0.001 0.000 0.294 291 W C 2.115 178.672 176.519 0.062 0.000 1.212 291 W CA 0.972 58.347 57.345 0.050 0.000 1.271 291 W CB -0.032 29.496 29.460 0.114 0.000 1.126 291 W HN 0.173 nan 8.180 nan 0.000 0.535 292 E N 0.342 120.649 120.200 0.178 0.000 2.023 292 E HA -0.248 4.103 4.350 0.000 0.000 0.196 292 E C 1.940 178.605 176.600 0.108 0.000 1.003 292 E CA 1.587 58.063 56.400 0.126 0.000 0.809 292 E CB -0.335 29.393 29.700 0.047 0.000 0.755 292 E HN 0.238 nan 8.360 nan 0.000 0.449 293 K N 0.569 121.026 120.400 0.094 0.000 2.015 293 K HA -0.229 4.091 4.320 0.000 0.000 0.216 293 K C 2.260 178.890 176.600 0.049 0.000 1.052 293 K CA 1.566 57.899 56.287 0.077 0.000 0.937 293 K CB -0.405 32.173 32.500 0.129 0.000 0.719 293 K HN 0.041 nan 8.250 nan 0.000 0.446 294 L N 1.184 122.463 121.223 0.094 0.000 2.127 294 L HA -0.162 4.178 4.340 0.000 0.000 0.211 294 L C 2.191 179.077 176.870 0.027 0.000 1.089 294 L CA 1.660 56.504 54.840 0.006 0.000 0.757 294 L CB -0.261 41.770 42.059 -0.047 0.000 0.899 294 L HN -0.005 nan 8.230 nan 0.000 0.434 295 R N -0.596 119.977 120.500 0.121 0.000 2.090 295 R HA -0.084 4.257 4.340 0.000 0.000 0.228 295 R C 2.259 178.615 176.300 0.092 0.000 1.110 295 R CA 0.902 57.098 56.100 0.159 0.000 0.973 295 R CB -0.171 30.276 30.300 0.245 0.000 0.869 295 R HN 0.363 nan 8.270 nan 0.000 0.440 296 E N -0.071 120.166 120.200 0.062 0.000 2.038 296 E HA -0.181 4.169 4.350 0.000 0.000 0.195 296 E C 1.977 178.582 176.600 0.009 0.000 1.000 296 E CA 1.587 58.006 56.400 0.031 0.000 0.803 296 E CB -0.366 29.342 29.700 0.013 0.000 0.750 296 E HN 0.126 nan 8.360 nan 0.000 0.448 297 V N 0.948 120.848 119.914 -0.023 0.000 2.252 297 V HA -0.255 3.865 4.120 0.000 0.000 0.249 297 V C 2.642 178.743 176.094 0.011 0.000 1.056 297 V CA 1.696 63.966 62.300 -0.049 0.000 1.022 297 V CB -0.672 31.064 31.823 -0.145 0.000 0.641 297 V HN 0.079 nan 8.190 nan 0.000 0.445 298 V N -0.078 119.856 119.914 0.034 0.000 2.490 298 V HA -0.301 3.819 4.120 0.000 0.000 0.250 298 V C 2.390 178.541 176.094 0.095 0.000 1.061 298 V CA 2.379 64.745 62.300 0.110 0.000 1.064 298 V CB -0.706 31.181 31.823 0.106 0.000 0.670 298 V HN 0.609 nan 8.190 nan 0.000 0.461 299 K N 0.994 121.433 120.400 0.064 0.000 1.984 299 K HA -0.231 4.090 4.320 0.000 0.000 0.209 299 K C 2.224 178.839 176.600 0.026 0.000 1.046 299 K CA 1.951 58.267 56.287 0.048 0.000 0.934 299 K CB -0.270 32.257 32.500 0.045 0.000 0.717 299 K HN 0.700 nan 8.250 nan 0.000 0.438 300 E N 0.937 121.146 120.200 0.015 0.000 2.347 300 E HA -0.081 4.269 4.350 0.000 0.000 0.196 300 E C 0.321 176.914 176.600 -0.013 0.000 1.008 300 E CA 0.586 56.984 56.400 -0.003 0.000 0.852 300 E CB -0.111 29.582 29.700 -0.012 0.000 0.783 300 E HN 0.281 nan 8.360 nan 0.000 0.505 301 S N 1.231 116.934 115.700 0.005 0.000 2.608 301 S HA -0.008 4.462 4.470 0.000 0.000 0.261 301 S C 0.724 175.280 174.600 -0.074 0.000 1.314 301 S CA -0.110 58.077 58.200 -0.021 0.000 0.992 301 S CB 1.082 64.330 63.200 0.081 0.000 0.935 301 S HN 0.327 nan 8.310 nan 0.000 0.564 302 D N 0.286 120.589 120.400 -0.163 0.000 2.324 302 D HA 0.121 4.761 4.640 0.000 0.000 0.212 302 D C 1.333 177.503 176.300 -0.218 0.000 0.984 302 D CA 0.751 54.653 54.000 -0.162 0.000 0.885 302 D CB -0.102 40.609 40.800 -0.147 0.000 0.996 302 D HN 0.617 nan 8.370 nan 0.000 0.505 303 A N -0.269 122.302 122.820 -0.415 0.000 2.431 303 A HA 0.321 4.641 4.320 0.000 0.000 0.239 303 A C -0.181 177.156 177.584 -0.411 0.000 1.230 303 A CA -0.408 51.351 52.037 -0.464 0.000 0.928 303 A CB 0.097 18.748 19.000 -0.580 0.000 1.006 303 A HN -0.006 nan 8.150 nan 0.000 0.520 304 F N 0.650 120.558 119.950 -0.071 0.000 2.450 304 F HA 0.578 5.105 4.527 0.000 0.000 0.332 304 F C 0.808 176.574 175.800 -0.056 0.000 1.093 304 F CA -0.885 57.069 58.000 -0.076 0.000 1.003 304 F CB 1.813 40.771 39.000 -0.070 0.000 1.151 304 F HN 0.057 nan 8.300 nan 0.000 0.474 305 T N 0.885 115.540 114.554 0.167 0.000 2.924 305 T HA 0.848 5.199 4.350 0.000 0.000 0.291 305 T C -1.425 173.332 174.700 0.095 0.000 1.045 305 T CA -0.755 61.400 62.100 0.092 0.000 1.015 305 T CB 1.862 70.754 68.868 0.041 0.000 1.103 305 T HN 0.366 nan 8.240 nan 0.000 0.496 306 L N 1.819 123.118 121.223 0.126 0.000 2.445 306 L HA 0.675 5.015 4.340 0.000 0.000 0.262 306 L C -2.496 174.456 176.870 0.136 0.000 0.974 306 L CA -1.977 52.980 54.840 0.195 0.000 0.822 306 L CB 1.821 44.041 42.059 0.268 0.000 1.339 306 L HN 0.632 nan 8.230 nan 0.000 0.409 307 P HA 0.269 nan 4.420 nan 0.000 0.271 307 P C -1.177 175.869 177.300 -0.423 0.000 1.218 307 P CA -0.316 62.703 63.100 -0.135 0.000 0.780 307 P CB 0.466 32.046 31.700 -0.199 0.000 0.901 308 K N 1.975 122.160 120.400 -0.358 0.000 2.183 308 K HA 0.367 4.687 4.320 0.000 0.000 0.274 308 K C -0.891 175.456 176.600 -0.422 0.000 1.009 308 K CA -0.368 55.732 56.287 -0.312 0.000 0.888 308 K CB 0.600 33.040 32.500 -0.100 0.000 1.078 308 K HN 0.391 nan 8.250 nan 0.000 0.459 309 Y N 2.984 123.264 120.300 -0.033 0.000 2.341 309 Y HA 0.265 4.816 4.550 0.001 0.000 0.338 309 Y C -1.813 174.052 175.900 -0.057 0.000 0.965 309 Y CA -2.845 55.213 58.100 -0.070 0.000 1.108 309 Y CB 0.714 39.071 38.460 -0.172 0.000 1.180 309 Y HN 0.516 nan 8.280 nan 0.000 0.458 310 P HA 0.052 nan 4.420 nan 0.000 0.272 310 P C -0.547 176.778 177.300 0.043 0.000 1.230 310 P CA -0.376 62.765 63.100 0.069 0.000 0.788 310 P CB 1.377 33.121 31.700 0.072 0.000 0.949 311 E N -0.015 120.206 120.200 0.035 0.000 2.313 311 E HA 0.529 4.879 4.350 0.000 0.000 0.272 311 E C -1.008 175.619 176.600 0.046 0.000 1.038 311 E CA -0.728 55.685 56.400 0.023 0.000 0.863 311 E CB 0.961 30.680 29.700 0.032 0.000 1.060 311 E HN 0.590 nan 8.360 nan 0.000 0.402 312 A N 3.244 126.093 122.820 0.048 0.000 2.606 312 A HA 0.419 4.739 4.320 0.000 0.000 0.293 312 A C -1.662 175.996 177.584 0.123 0.000 1.082 312 A CA -0.745 51.347 52.037 0.092 0.000 0.685 312 A CB 0.753 19.797 19.000 0.074 0.000 1.284 312 A HN 0.643 nan 8.150 nan 0.000 0.408 313 F N 1.220 121.188 119.950 0.029 0.000 2.427 313 F HA 0.480 5.007 4.527 -0.000 0.000 0.352 313 F C 0.303 176.129 175.800 0.043 0.000 1.100 313 F CA -0.198 57.823 58.000 0.035 0.000 1.191 313 F CB 0.804 39.822 39.000 0.030 0.000 1.128 313 F HN 0.653 nan 8.300 nan 0.000 0.533 314 C N 8.514 127.439 119.300 -0.624 0.000 2.265 314 C HA 0.300 4.761 4.460 0.000 0.000 0.332 314 C C 1.227 175.848 174.990 -0.616 0.000 1.248 314 C CA -0.823 57.947 59.018 -0.414 0.000 1.727 314 C CB -0.798 26.848 27.740 -0.157 0.000 2.348 314 C HN 0.937 nan 8.230 nan 0.000 0.519 315 N N 2.647 121.216 118.700 -0.219 0.000 2.381 315 N HA -0.120 4.620 4.740 0.000 0.000 0.182 315 N C 1.051 176.512 175.510 -0.082 0.000 1.025 315 N CA 1.221 54.243 53.050 -0.046 0.000 0.888 315 N CB -0.237 38.303 38.487 0.088 0.000 0.965 315 N HN 0.938 nan 8.380 nan 0.000 0.438 316 Y N -0.120 120.034 120.300 -0.244 0.000 2.201 316 Y HA 0.034 4.584 4.550 -0.000 0.000 0.292 316 Y C 1.565 177.304 175.900 -0.269 0.000 1.119 316 Y CA 1.164 59.077 58.100 -0.311 0.000 1.127 316 Y CB -0.287 37.861 38.460 -0.520 0.000 1.019 316 Y HN -0.185 nan 8.280 nan 0.000 0.514 317 F N 0.274 120.115 119.950 -0.181 0.000 2.664 317 F HA 0.249 4.777 4.527 0.001 0.000 0.296 317 F C 2.079 177.729 175.800 -0.250 0.000 1.125 317 F CA 0.866 58.737 58.000 -0.215 0.000 1.444 317 F CB -0.409 38.549 39.000 -0.069 0.000 1.114 317 F HN 0.217 nan 8.300 nan 0.000 0.576 318 G N 0.814 109.489 108.800 -0.209 0.000 2.153 318 G HA2 -0.293 3.667 3.960 0.000 0.000 0.252 318 G HA3 -0.293 3.667 3.960 0.000 0.000 0.252 318 G C 0.329 175.060 174.900 -0.281 0.000 0.994 318 G CA 0.215 45.162 45.100 -0.254 0.000 0.698 318 G HN 0.370 nan 8.290 nan 0.000 0.521 319 K N -0.261 119.886 120.400 -0.421 0.000 2.395 319 K HA 0.642 4.962 4.320 0.000 0.000 0.247 319 K C -0.505 175.980 176.600 -0.192 0.000 0.973 319 K CA -0.759 55.446 56.287 -0.138 0.000 0.828 319 K CB 1.859 34.322 32.500 -0.061 0.000 1.272 319 K HN 0.057 nan 8.250 nan 0.000 0.439 320 S N 2.422 118.167 115.700 0.074 0.000 2.475 320 S HA 0.484 4.954 4.470 0.000 0.000 0.281 320 S C -0.261 174.355 174.600 0.026 0.000 1.198 320 S CA -0.835 57.426 58.200 0.103 0.000 1.063 320 S CB 0.015 63.330 63.200 0.191 0.000 0.972 320 S HN 0.462 nan 8.310 nan 0.000 0.486 321 L N -0.157 121.063 121.223 -0.006 0.000 2.568 321 L HA 0.679 5.020 4.340 0.000 0.000 0.257 321 L C -0.672 176.141 176.870 -0.096 0.000 1.024 321 L CA -1.140 53.678 54.840 -0.036 0.000 0.854 321 L CB 1.218 43.255 42.059 -0.037 0.000 1.460 321 L HN 0.302 nan 8.230 nan 0.000 0.409 322 E N 1.211 121.302 120.200 -0.181 0.000 2.383 322 E HA 0.261 4.611 4.350 0.000 0.000 0.264 322 E C -0.473 175.712 176.600 -0.693 0.000 1.050 322 E CA -0.207 55.956 56.400 -0.395 0.000 0.896 322 E CB 1.512 30.943 29.700 -0.448 0.000 0.982 322 E HN 0.564 nan 8.360 nan 0.000 0.424 323 S N 1.647 116.977 115.700 -0.616 0.000 2.548 323 S HA 0.210 4.680 4.470 0.000 0.000 0.277 323 S C -0.469 173.511 174.600 -1.032 0.000 1.315 323 S CA -0.272 57.513 58.200 -0.692 0.000 1.050 323 S CB 0.113 62.956 63.200 -0.595 0.000 0.918 323 S HN 0.325 nan 8.310 nan 0.000 0.497 324 Y N 2.441 122.526 120.300 -0.359 0.000 2.787 324 Y HA 0.295 4.844 4.550 -0.001 0.000 0.352 324 Y C -2.346 173.425 175.900 -0.215 0.000 1.027 324 Y CA -2.443 55.341 58.100 -0.527 0.000 1.219 324 Y CB 0.711 39.098 38.460 -0.123 0.000 1.110 324 Y HN 0.481 nan 8.280 nan 0.000 0.614 325 P HA 0.019 nan 4.420 nan 0.000 0.271 325 P C 0.571 178.009 177.300 0.231 0.000 1.233 325 P CA 0.080 63.169 63.100 -0.018 0.000 0.789 325 P CB 1.160 32.758 31.700 -0.169 0.000 0.951 326 A N 0.339 123.026 122.820 -0.223 0.000 2.172 326 A HA 0.046 4.366 4.320 0.000 0.000 0.216 326 A C 0.307 177.578 177.584 -0.521 0.000 1.154 326 A CA 1.146 52.944 52.037 -0.399 0.000 0.701 326 A CB -0.956 17.524 19.000 -0.868 0.000 0.789 326 A HN 0.459 nan 8.150 nan 0.000 0.465 327 F N -1.537 118.391 119.950 -0.036 0.000 2.565 327 F HA 0.614 5.140 4.527 -0.000 0.000 0.313 327 F C 0.211 176.174 175.800 0.272 0.000 1.091 327 F CA -0.916 57.112 58.000 0.047 0.000 0.915 327 F CB 1.909 40.895 39.000 -0.023 0.000 1.208 327 F HN 0.010 nan 8.300 nan 0.000 0.453 328 A N 3.084 126.126 122.820 0.370 0.000 2.276 328 A HA 0.310 4.630 4.320 0.000 0.000 0.316 328 A C -1.236 176.627 177.584 0.465 0.000 1.229 328 A CA -0.502 51.745 52.037 0.349 0.000 0.851 328 A CB 0.414 19.358 19.000 -0.093 0.000 1.165 328 A HN 0.921 nan 8.150 nan 0.000 0.513 329 W N 5.710 127.207 121.300 0.328 0.000 2.292 329 W HA 0.443 5.103 4.660 0.000 0.000 0.352 329 W C -1.638 175.020 176.519 0.231 0.000 0.962 329 W CA -0.668 56.822 57.345 0.242 0.000 1.496 329 W CB 0.743 30.346 29.460 0.238 0.000 1.381 329 W HN 0.560 nan 8.180 nan 0.000 0.363 330 L N 6.182 127.380 121.223 -0.042 0.000 2.290 330 L HA 0.631 4.972 4.340 0.000 0.000 0.284 330 L C 0.331 177.002 176.870 -0.332 0.000 1.078 330 L CA 0.470 55.214 54.840 -0.161 0.000 0.815 330 L CB 0.956 42.902 42.059 -0.188 0.000 1.162 330 L HN 0.384 nan 8.230 nan 0.000 0.435 331 G N 1.875 110.503 108.800 -0.288 0.000 2.788 331 G HA2 0.638 4.598 3.960 0.000 0.000 0.293 331 G HA3 0.638 4.598 3.960 0.000 0.000 0.293 331 G C -1.334 173.441 174.900 -0.208 0.000 1.305 331 G CA -0.441 44.323 45.100 -0.561 0.000 1.005 331 G HN 0.539 nan 8.290 nan 0.000 0.496 332 T N -1.126 113.253 114.554 -0.292 0.000 2.952 332 T HA 0.408 4.758 4.350 0.000 0.000 0.305 332 T C 0.647 175.265 174.700 -0.137 0.000 1.064 332 T CA -0.552 61.485 62.100 -0.106 0.000 1.008 332 T CB 1.466 70.308 68.868 -0.044 0.000 1.078 332 T HN 0.380 nan 8.240 nan 0.000 0.459 333 K N 1.777 122.119 120.400 -0.096 0.000 2.103 333 K HA 0.136 4.456 4.320 0.000 0.000 0.204 333 K C 0.869 177.425 176.600 -0.073 0.000 1.052 333 K CA 0.755 56.997 56.287 -0.075 0.000 0.945 333 K CB 0.053 32.517 32.500 -0.060 0.000 0.722 333 K HN 0.602 nan 8.250 nan 0.000 0.443 334 E N 1.625 121.771 120.200 -0.090 0.000 2.442 334 E HA -0.059 4.291 4.350 0.000 0.000 0.260 334 E C -0.186 176.378 176.600 -0.060 0.000 1.148 334 E CA 0.210 56.563 56.400 -0.079 0.000 0.976 334 E CB 0.340 29.978 29.700 -0.102 0.000 0.967 334 E HN 0.106 nan 8.360 nan 0.000 0.454 335 E N 1.829 122.003 120.200 -0.044 0.000 2.427 335 E HA 0.083 4.434 4.350 0.000 0.000 0.259 335 E C -0.494 176.093 176.600 -0.023 0.000 1.267 335 E CA -0.049 56.333 56.400 -0.029 0.000 1.425 335 E CB 0.203 29.891 29.700 -0.021 0.000 1.482 335 E HN 0.449 nan 8.360 nan 0.000 0.460 336 T N -2.566 111.973 114.554 -0.025 0.000 2.906 336 T HA 0.272 4.622 4.350 0.000 0.000 0.295 336 T C -0.235 174.462 174.700 -0.005 0.000 1.075 336 T CA -1.041 61.052 62.100 -0.012 0.000 1.005 336 T CB 2.224 71.085 68.868 -0.011 0.000 1.136 336 T HN -0.173 nan 8.240 nan 0.000 0.498 337 D N 1.438 121.842 120.400 0.007 0.000 2.374 337 D HA 0.125 4.765 4.640 0.000 0.000 0.240 337 D C 0.941 177.255 176.300 0.022 0.000 1.229 337 D CA -0.796 53.212 54.000 0.013 0.000 0.895 337 D CB 0.721 41.532 40.800 0.019 0.000 1.046 337 D HN 0.476 nan 8.370 nan 0.000 0.498 338 L N 5.060 126.292 121.223 0.014 0.000 2.201 338 L HA -0.064 4.276 4.340 0.000 0.000 0.212 338 L C 1.921 178.815 176.870 0.041 0.000 1.105 338 L CA 1.328 56.187 54.840 0.033 0.000 0.775 338 L CB -0.387 41.671 42.059 -0.001 0.000 0.913 338 L HN 0.389 nan 8.230 nan 0.000 0.440 339 V N -1.394 118.536 119.914 0.028 0.000 2.515 339 V HA -0.218 3.902 4.120 0.000 0.000 0.250 339 V C 2.421 178.542 176.094 0.045 0.000 1.058 339 V CA 1.994 64.314 62.300 0.034 0.000 1.064 339 V CB -0.032 31.810 31.823 0.032 0.000 0.675 339 V HN 0.629 nan 8.190 nan 0.000 0.461 340 S N -0.335 115.390 115.700 0.042 0.000 2.357 340 S HA -0.128 4.342 4.470 0.000 0.000 0.221 340 S C 1.834 176.471 174.600 0.062 0.000 1.031 340 S CA 1.245 59.471 58.200 0.042 0.000 0.982 340 S CB -0.284 62.935 63.200 0.031 0.000 0.853 340 S HN 0.646 nan 8.310 nan 0.000 0.458 341 E N 1.216 121.465 120.200 0.082 0.000 2.058 341 E HA -0.108 4.242 4.350 0.000 0.000 0.194 341 E C 2.060 178.790 176.600 0.217 0.000 0.997 341 E CA 0.848 57.329 56.400 0.136 0.000 0.801 341 E CB -0.522 29.258 29.700 0.134 0.000 0.746 341 E HN 0.302 nan 8.360 nan 0.000 0.450 342 L N 0.770 122.094 121.223 0.168 0.000 2.083 342 L HA -0.141 4.199 4.340 0.000 0.000 0.209 342 L C 2.534 179.499 176.870 0.158 0.000 1.083 342 L CA 1.328 56.273 54.840 0.176 0.000 0.752 342 L CB -0.791 41.336 42.059 0.114 0.000 0.899 342 L HN 0.037 nan 8.230 nan 0.000 0.433 343 R N 0.214 120.773 120.500 0.098 0.000 2.091 343 R HA -0.148 4.192 4.340 0.000 0.000 0.238 343 R C 2.247 178.570 176.300 0.039 0.000 1.136 343 R CA 1.434 57.569 56.100 0.059 0.000 0.959 343 R CB -0.222 30.101 30.300 0.038 0.000 0.856 343 R HN 0.260 nan 8.270 nan 0.000 0.437 344 R N -0.854 119.659 120.500 0.021 0.000 2.285 344 R HA -0.054 4.286 4.340 0.000 0.000 0.213 344 R C 0.923 177.077 176.300 -0.242 0.000 1.068 344 R CA 1.067 57.108 56.100 -0.098 0.000 1.004 344 R CB -0.125 30.091 30.300 -0.140 0.000 0.873 344 R HN 0.475 nan 8.270 nan 0.000 0.467 345 H N 0.278 119.370 119.070 0.037 0.000 2.542 345 H HA 0.207 4.764 4.556 0.001 0.000 0.283 345 H C -0.027 175.333 175.328 0.054 0.000 1.059 345 H CA -0.074 56.000 56.048 0.044 0.000 1.162 345 H CB 0.552 30.342 29.762 0.048 0.000 1.539 345 H HN 0.043 nan 8.280 nan 0.000 0.543 346 K N 0.331 120.795 120.400 0.107 0.000 3.129 346 K HA -0.123 4.197 4.320 0.000 0.000 0.273 346 K C -0.599 176.057 176.600 0.093 0.000 1.123 346 K CA 0.241 56.572 56.287 0.074 0.000 0.800 346 K CB -1.546 30.991 32.500 0.060 0.000 1.238 346 K HN -0.011 nan 8.250 nan 0.000 0.492 347 V N 1.787 121.776 119.914 0.124 0.000 2.328 347 V HA 0.332 4.452 4.120 0.000 0.000 0.278 347 V C 0.205 176.333 176.094 0.055 0.000 1.021 347 V CA -0.342 62.027 62.300 0.116 0.000 0.838 347 V CB 1.218 33.163 31.823 0.204 0.000 0.999 347 V HN 0.176 nan 8.190 nan 0.000 0.447 348 M N 4.869 124.470 119.600 0.001 0.000 2.300 348 M HA 0.629 5.110 4.480 0.000 0.000 0.348 348 M C 0.151 176.421 176.300 -0.050 0.000 1.151 348 M CA 0.113 55.404 55.300 -0.016 0.000 1.046 348 M CB 1.913 34.499 32.600 -0.023 0.000 1.647 348 M HN 0.764 nan 8.290 nan 0.000 0.451 349 S N 1.510 117.196 115.700 -0.023 0.000 2.776 349 S HA 0.807 5.277 4.470 0.000 0.000 0.292 349 S C -1.183 173.431 174.600 0.023 0.000 1.187 349 S CA -1.157 57.032 58.200 -0.018 0.000 0.834 349 S CB 1.763 64.951 63.200 -0.019 0.000 1.199 349 S HN 0.679 nan 8.310 nan 0.000 0.514 350 R N 0.859 121.391 120.500 0.054 0.000 2.295 350 R HA 0.724 5.064 4.340 0.000 0.000 0.324 350 R C -0.085 176.270 176.300 0.091 0.000 0.968 350 R CA -0.044 56.097 56.100 0.068 0.000 0.837 350 R CB 0.750 31.090 30.300 0.065 0.000 1.133 350 R HN 1.000 nan 8.270 nan 0.000 0.450 351 A N 3.281 126.145 122.820 0.073 0.000 2.546 351 A HA 0.239 4.559 4.320 0.000 0.000 0.243 351 A C 1.340 178.997 177.584 0.121 0.000 1.063 351 A CA 0.477 52.560 52.037 0.076 0.000 0.757 351 A CB 0.078 19.114 19.000 0.060 0.000 0.991 351 A HN 1.015 nan 8.150 nan 0.000 0.503 352 G N 1.114 109.993 108.800 0.131 0.000 2.448 352 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 352 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 352 G C 1.099 176.100 174.900 0.167 0.000 1.127 352 G CA 1.005 46.248 45.100 0.238 0.000 0.766 352 G HN 0.871 nan 8.290 nan 0.000 0.552 353 E N -0.132 120.131 120.200 0.105 0.000 2.274 353 E HA -0.012 4.338 4.350 0.000 0.000 0.194 353 E C 2.603 179.246 176.600 0.072 0.000 0.996 353 E CA -0.000 56.447 56.400 0.079 0.000 0.840 353 E CB -0.031 29.712 29.700 0.072 0.000 0.772 353 E HN 0.301 nan 8.360 nan 0.000 0.491 354 R N -0.128 120.418 120.500 0.077 0.000 2.148 354 R HA -0.037 4.303 4.340 0.000 0.000 0.223 354 R C 1.416 177.761 176.300 0.074 0.000 1.088 354 R CA 0.743 56.890 56.100 0.079 0.000 0.985 354 R CB 0.037 30.374 30.300 0.061 0.000 0.880 354 R HN 0.214 nan 8.270 nan 0.000 0.451 355 C N 0.049 119.341 119.300 -0.013 0.000 2.589 355 C HA 0.351 4.811 4.460 0.000 0.000 0.307 355 C C 1.233 175.751 174.990 -0.786 0.000 1.328 355 C CA -0.225 58.654 59.018 -0.232 0.000 1.742 355 C CB -0.516 27.136 27.740 -0.148 0.000 2.037 355 C HN 0.697 nan 8.230 nan 0.000 0.592 356 G N 1.501 109.946 108.800 -0.592 0.000 2.153 356 G HA2 -0.252 3.708 3.960 0.000 0.000 0.252 356 G HA3 -0.252 3.708 3.960 0.000 0.000 0.252 356 G C 0.338 175.103 174.900 -0.225 0.000 0.994 356 G CA 0.739 45.510 45.100 -0.549 0.000 0.698 356 G HN 0.581 nan 8.290 nan 0.000 0.521 357 S N -0.454 115.206 115.700 -0.067 0.000 2.589 357 S HA 0.680 5.150 4.470 0.000 0.000 0.272 357 S C 0.011 174.667 174.600 0.093 0.000 1.096 357 S CA 0.511 58.752 58.200 0.070 0.000 0.985 357 S CB 0.887 64.243 63.200 0.259 0.000 1.278 357 S HN 0.747 nan 8.310 nan 0.000 0.528 358 D N -0.589 119.896 120.400 0.141 0.000 2.493 358 D HA 0.385 5.025 4.640 0.000 0.000 0.239 358 D C -0.191 176.181 176.300 0.119 0.000 1.049 358 D CA -0.685 53.389 54.000 0.122 0.000 1.008 358 D CB 0.519 41.388 40.800 0.114 0.000 1.398 358 D HN 0.380 nan 8.370 nan 0.000 0.513 359 K N -0.653 119.789 120.400 0.071 0.000 2.520 359 K HA -0.071 4.249 4.320 0.000 0.000 0.197 359 K C 0.936 177.539 176.600 0.005 0.000 1.043 359 K CA 0.860 57.171 56.287 0.040 0.000 0.944 359 K CB -0.006 32.512 32.500 0.029 0.000 0.770 359 K HN 0.305 nan 8.250 nan 0.000 0.480 360 K N -0.275 120.123 120.400 -0.003 0.000 2.374 360 K HA 0.059 4.379 4.320 0.000 0.000 0.196 360 K C -0.346 176.014 176.600 -0.401 0.000 1.023 360 K CA 0.158 56.357 56.287 -0.145 0.000 1.103 360 K CB 0.369 32.776 32.500 -0.155 0.000 0.848 360 K HN 0.171 nan 8.250 nan 0.000 0.528 361 H N -1.046 117.870 119.070 -0.256 0.000 2.771 361 H HA 0.482 5.038 4.556 0.000 0.000 0.367 361 H C -0.762 174.305 175.328 -0.435 0.000 1.172 361 H CA -1.132 54.582 56.048 -0.557 0.000 1.186 361 H CB 1.958 30.976 29.762 -1.241 0.000 1.790 361 H HN -0.146 nan 8.280 nan 0.000 0.556 362 V N -1.251 118.462 119.914 -0.335 0.000 3.120 362 V HA 0.571 4.691 4.120 0.000 0.000 0.303 362 V C -0.777 175.343 176.094 0.042 0.000 1.238 362 V CA -1.196 61.050 62.300 -0.090 0.000 1.008 362 V CB 2.282 34.084 31.823 -0.035 0.000 1.064 362 V HN 0.786 nan 8.190 nan 0.000 0.434 363 R N 1.723 122.361 120.500 0.229 0.000 2.255 363 R HA 0.783 5.123 4.340 0.000 0.000 0.326 363 R C -1.312 175.105 176.300 0.195 0.000 0.986 363 R CA -0.353 55.940 56.100 0.321 0.000 0.847 363 R CB 1.715 32.159 30.300 0.240 0.000 1.111 363 R HN 1.046 nan 8.270 nan 0.000 0.452 364 V N 3.370 123.394 119.914 0.184 0.000 2.555 364 V HA 0.406 4.526 4.120 0.000 0.000 0.302 364 V C -0.591 175.546 176.094 0.071 0.000 1.038 364 V CA -0.451 61.854 62.300 0.008 0.000 0.887 364 V CB 2.013 33.677 31.823 -0.266 0.000 0.991 364 V HN 0.856 nan 8.190 nan 0.000 0.434 365 S N 6.885 122.552 115.700 -0.056 0.000 2.523 365 S HA 0.364 4.834 4.470 0.000 0.000 0.275 365 S C 0.644 175.071 174.600 -0.288 0.000 1.281 365 S CA -0.654 57.403 58.200 -0.238 0.000 1.050 365 S CB 0.803 63.874 63.200 -0.215 0.000 0.937 365 S HN 0.778 nan 8.310 nan 0.000 0.492 366 M N 5.159 124.552 119.600 -0.346 0.000 2.431 366 M HA 0.234 4.714 4.480 0.000 0.000 0.237 366 M C 0.234 176.330 176.300 -0.340 0.000 1.130 366 M CA 0.491 55.596 55.300 -0.325 0.000 1.002 366 M CB -0.542 31.889 32.600 -0.282 0.000 1.524 366 M HN 0.620 nan 8.290 nan 0.000 0.482 367 L N 0.136 121.189 121.223 -0.284 0.000 2.965 367 L HA 0.165 4.505 4.340 0.000 0.000 0.254 367 L C 1.062 177.841 176.870 -0.152 0.000 1.220 367 L CA -0.236 54.466 54.840 -0.230 0.000 1.023 367 L CB 0.014 41.980 42.059 -0.154 0.000 1.355 367 L HN 0.190 nan 8.230 nan 0.000 0.545 368 S N -0.525 115.107 115.700 -0.113 0.000 2.661 368 S HA 0.391 4.861 4.470 0.000 0.000 0.265 368 S C 0.546 175.145 174.600 -0.001 0.000 1.225 368 S CA -0.652 57.539 58.200 -0.014 0.000 0.986 368 S CB 1.026 64.246 63.200 0.033 0.000 1.008 368 S HN 0.211 nan 8.310 nan 0.000 0.565 369 R N 0.505 121.040 120.500 0.060 0.000 2.811 369 R HA 0.082 4.422 4.340 0.000 0.000 0.265 369 R C 1.580 177.933 176.300 0.088 0.000 1.026 369 R CA -0.270 55.870 56.100 0.066 0.000 1.142 369 R CB 0.188 30.544 30.300 0.092 0.000 1.027 369 R HN 0.736 nan 8.270 nan 0.000 0.465 370 E N 1.922 122.165 120.200 0.072 0.000 2.049 370 E HA -0.242 4.108 4.350 0.000 0.000 0.198 370 E C 1.401 178.078 176.600 0.128 0.000 1.007 370 E CA 2.047 58.509 56.400 0.103 0.000 0.809 370 E CB -0.093 29.646 29.700 0.065 0.000 0.749 370 E HN 0.638 nan 8.360 nan 0.000 0.450 371 D N 0.308 120.748 120.400 0.065 0.000 2.116 371 D HA -0.151 4.489 4.640 0.000 0.000 0.193 371 D C 2.159 178.463 176.300 0.007 0.000 0.998 371 D CA 1.047 55.050 54.000 0.006 0.000 0.836 371 D CB -0.758 40.014 40.800 -0.047 0.000 0.951 371 D HN 0.106 nan 8.370 nan 0.000 0.449 372 V N 0.722 120.691 119.914 0.091 0.000 2.358 372 V HA -0.217 3.903 4.120 0.000 0.000 0.246 372 V C 2.319 178.533 176.094 0.198 0.000 1.047 372 V CA 1.401 63.809 62.300 0.180 0.000 1.035 372 V CB -0.835 31.146 31.823 0.263 0.000 0.658 372 V HN 0.026 nan 8.190 nan 0.000 0.452 373 F N 2.138 122.123 119.950 0.058 0.000 2.065 373 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 373 F C 2.351 178.224 175.800 0.122 0.000 1.112 373 F CA 2.037 60.084 58.000 0.077 0.000 1.212 373 F CB -0.630 38.374 39.000 0.006 0.000 0.975 373 F HN 0.184 nan 8.300 nan 0.000 0.476 374 N N 0.457 119.072 118.700 -0.142 0.000 2.149 374 N HA -0.162 4.578 4.740 0.000 0.000 0.188 374 N C 2.053 177.442 175.510 -0.202 0.000 1.019 374 N CA 1.750 54.657 53.050 -0.240 0.000 0.857 374 N CB -0.649 37.785 38.487 -0.089 0.000 0.997 374 N HN 0.284 nan 8.380 nan 0.000 0.426 375 V N 0.996 120.851 119.914 -0.098 0.000 2.427 375 V HA -0.172 3.949 4.120 0.000 0.000 0.248 375 V C 1.962 178.041 176.094 -0.024 0.000 1.051 375 V CA 1.111 63.372 62.300 -0.065 0.000 1.048 375 V CB -0.665 31.133 31.823 -0.042 0.000 0.666 375 V HN 0.223 nan 8.190 nan 0.000 0.456 376 F N 0.146 120.006 119.950 -0.149 0.000 2.186 376 F HA -0.124 4.404 4.527 0.001 0.000 0.299 376 F C 1.980 177.621 175.800 -0.264 0.000 1.090 376 F CA 1.539 59.438 58.000 -0.167 0.000 1.307 376 F CB -0.084 38.828 39.000 -0.146 0.000 1.019 376 F HN 0.031 nan 8.300 nan 0.000 0.489 377 L N 0.341 121.161 121.223 -0.672 0.000 2.005 377 L HA -0.200 4.140 4.340 0.000 0.000 0.207 377 L C 2.511 179.097 176.870 -0.473 0.000 1.072 377 L CA 1.864 56.267 54.840 -0.728 0.000 0.744 377 L CB -0.905 40.781 42.059 -0.622 0.000 0.895 377 L HN 0.178 nan 8.230 nan 0.000 0.433 378 E N 0.561 120.569 120.200 -0.319 0.000 2.068 378 E HA -0.292 4.058 4.350 0.000 0.000 0.207 378 E C 2.276 178.753 176.600 -0.205 0.000 1.032 378 E CA 1.891 58.165 56.400 -0.209 0.000 0.839 378 E CB -0.020 29.593 29.700 -0.145 0.000 0.758 378 E HN 0.230 nan 8.360 nan 0.000 0.457 379 R N -0.092 120.284 120.500 -0.207 0.000 2.096 379 R HA -0.094 4.246 4.340 0.000 0.000 0.235 379 R C 2.637 178.771 176.300 -0.275 0.000 1.127 379 R CA 1.247 57.240 56.100 -0.178 0.000 0.968 379 R CB -0.500 29.755 30.300 -0.076 0.000 0.861 379 R HN 0.329 nan 8.270 nan 0.000 0.440 380 L N 0.470 121.439 121.223 -0.422 0.000 2.046 380 L HA -0.176 4.164 4.340 0.000 0.000 0.208 380 L C 2.456 179.214 176.870 -0.187 0.000 1.077 380 L CA 1.469 56.062 54.840 -0.413 0.000 0.747 380 L CB -0.515 41.085 42.059 -0.765 0.000 0.896 380 L HN 0.236 nan 8.230 nan 0.000 0.432 381 A N 0.037 122.735 122.820 -0.203 0.000 1.902 381 A HA -0.261 4.059 4.320 0.000 0.000 0.217 381 A C 1.746 179.269 177.584 -0.101 0.000 1.181 381 A CA 2.053 54.018 52.037 -0.121 0.000 0.623 381 A CB -0.889 18.034 19.000 -0.127 0.000 0.818 381 A HN 0.632 nan 8.150 nan 0.000 0.443 382 N N -1.178 117.448 118.700 -0.124 0.000 2.571 382 N HA 0.075 4.815 4.740 0.000 0.000 0.189 382 N C 0.407 175.838 175.510 -0.132 0.000 1.154 382 N CA -0.166 52.822 53.050 -0.102 0.000 0.907 382 N CB -0.197 38.244 38.487 -0.078 0.000 0.977 382 N HN 0.558 nan 8.380 nan 0.000 0.449 383 M N 0.893 120.396 119.600 -0.163 0.000 2.250 383 M HA 0.060 4.540 4.480 0.000 0.000 0.344 383 M C 0.252 176.486 176.300 -0.110 0.000 1.150 383 M CA -0.072 55.106 55.300 -0.202 0.000 1.147 383 M CB 0.604 33.136 32.600 -0.113 0.000 1.498 383 M HN -0.118 nan 8.290 nan 0.000 0.461 384 K N 1.580 121.946 120.400 -0.058 0.000 3.274 384 K HA -0.197 4.124 4.320 0.000 0.000 0.305 384 K C -1.094 175.478 176.600 -0.046 0.000 1.225 384 K CA 1.023 57.281 56.287 -0.049 0.000 0.904 384 K CB -1.728 30.697 32.500 -0.124 0.000 1.227 384 K HN 0.725 nan 8.250 nan 0.000 0.453 385 L N 0.000 121.203 121.223 -0.033 0.000 2.949 385 L HA 0.000 4.340 4.340 0.000 0.000 0.249 385 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 385 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 385 L HN 0.000 nan 8.230 nan 0.000 0.502