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 2qmw_1_A DATA FIRST_RESID 2 DATA SEQUENCE QLYYLGPKGT FSYLACRQYF SENEATFQPK SNLFEVIKAV ADDDTSIGVV DATA SEQUENCE PIENSIEGTI NIVADALAQQ DVFAHGEIRL DINFALYGNG TDSISDIKKV DATA SEQUENCE YSIAPAISQT TNYIHQHQFD YDYVDSTIQS LTKIENGVAA IAPLGSGEAY DATA SEQUENCE GFTPIDTHIE DYPHNVTRFL VIKNQQQFDQ NATSLXFLIT PXHDKPGLLA DATA SEQUENCE SVLNTFALFN INLSWIESRP LKTQLGXYRF FVQADSAITT DIKKVIAILE DATA SEQUENCE TLDFKVEXIG AFN 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.719 176.000 -0.468 0.000 1.003 2 Q CA 0.000 55.574 55.803 -0.382 0.000 1.022 2 Q CB 0.000 28.369 28.738 -0.615 0.000 1.108 3 L N 3.893 124.806 121.223 -0.516 0.000 2.401 3 L HA 0.547 4.887 4.340 0.000 0.000 0.263 3 L C -1.316 175.305 176.870 -0.414 0.000 1.004 3 L CA -0.686 53.862 54.840 -0.486 0.000 0.881 3 L CB 0.457 42.145 42.059 -0.618 0.000 1.219 3 L HN 0.705 nan 8.230 nan 0.000 0.441 4 Y N 4.415 124.666 120.300 -0.083 0.000 2.359 4 Y HA 0.381 4.931 4.550 0.000 0.000 0.330 4 Y C 0.032 175.948 175.900 0.027 0.000 1.143 4 Y CA 0.063 58.135 58.100 -0.048 0.000 1.318 4 Y CB 0.593 39.014 38.460 -0.066 0.000 1.234 4 Y HN 0.502 nan 8.280 nan 0.000 0.522 5 Y N 0.126 120.471 120.300 0.075 0.000 2.713 5 Y HA 0.545 5.096 4.550 0.000 0.000 0.335 5 Y C -2.053 173.900 175.900 0.089 0.000 1.222 5 Y CA -2.006 56.119 58.100 0.042 0.000 1.061 5 Y CB 0.423 38.848 38.460 -0.059 0.000 1.314 5 Y HN 0.397 nan 8.280 nan 0.000 0.453 6 L N 2.991 124.279 121.223 0.109 0.000 2.418 6 L HA 0.666 5.006 4.340 0.000 0.000 0.274 6 L C 0.437 177.357 176.870 0.085 0.000 1.135 6 L CA 0.835 55.709 54.840 0.056 0.000 0.870 6 L CB 0.153 42.328 42.059 0.193 0.000 1.154 6 L HN 0.966 nan 8.230 nan 0.000 0.462 7 G N 5.308 114.050 108.800 -0.097 0.000 2.671 7 G HA2 0.624 4.584 3.960 0.000 0.000 0.275 7 G HA3 0.624 4.584 3.960 0.000 0.000 0.275 7 G C -2.611 172.330 174.900 0.068 0.000 1.368 7 G CA -0.831 44.279 45.100 0.015 0.000 1.044 7 G HN 0.571 nan 8.290 nan 0.000 0.543 8 P HA 0.205 nan 4.420 nan 0.000 0.302 8 P C -0.390 176.954 177.300 0.074 0.000 1.301 8 P CA -0.569 62.562 63.100 0.052 0.000 0.745 8 P CB 0.511 32.237 31.700 0.044 0.000 1.331 9 K N -0.813 119.554 120.400 -0.054 0.000 2.485 9 K HA 0.249 4.569 4.320 0.000 0.000 0.277 9 K C 0.819 177.308 176.600 -0.184 0.000 0.990 9 K CA 0.780 56.799 56.287 -0.447 0.000 0.994 9 K CB -0.896 31.136 32.500 -0.779 0.000 0.906 9 K HN 0.791 nan 8.250 nan 0.000 0.488 10 G N 2.163 110.825 108.800 -0.231 0.000 2.141 10 G HA2 -0.253 3.707 3.960 0.000 0.000 0.231 10 G HA3 -0.253 3.707 3.960 0.000 0.000 0.231 10 G C 0.042 174.978 174.900 0.059 0.000 0.984 10 G CA 0.234 45.375 45.100 0.068 0.000 0.660 10 G HN 0.935 nan 8.290 nan 0.000 0.525 11 T N -1.945 112.695 114.554 0.144 0.000 2.849 11 T HA 0.604 4.954 4.350 0.000 0.000 0.284 11 T C 1.276 176.047 174.700 0.118 0.000 1.004 11 T CA -0.067 62.112 62.100 0.131 0.000 1.021 11 T CB 0.949 69.981 68.868 0.274 0.000 1.013 11 T HN 0.078 nan 8.240 nan 0.000 0.527 12 F N 0.896 120.962 119.950 0.193 0.000 2.120 12 F HA -0.132 4.395 4.527 0.000 0.000 0.300 12 F C 3.065 178.921 175.800 0.094 0.000 1.095 12 F CA 1.777 59.874 58.000 0.161 0.000 1.249 12 F CB -1.224 37.913 39.000 0.228 0.000 0.995 12 F HN 0.580 nan 8.300 nan 0.000 0.480 13 S N -0.821 115.101 115.700 0.371 0.000 2.372 13 S HA -0.316 4.154 4.470 0.000 0.000 0.227 13 S C 1.834 176.370 174.600 -0.106 0.000 1.044 13 S CA 1.737 60.017 58.200 0.132 0.000 1.050 13 S CB -0.934 62.510 63.200 0.406 0.000 0.901 13 S HN 0.517 nan 8.310 nan 0.000 0.447 14 Y N 2.544 122.773 120.300 -0.118 0.000 2.097 14 Y HA -0.186 4.364 4.550 0.000 0.000 0.282 14 Y C 1.945 177.698 175.900 -0.244 0.000 1.152 14 Y CA 1.473 59.327 58.100 -0.410 0.000 1.136 14 Y CB -0.725 37.704 38.460 -0.051 0.000 0.975 14 Y HN 0.145 nan 8.280 nan 0.000 0.498 15 L N 0.155 121.274 121.223 -0.172 0.000 2.051 15 L HA -0.318 4.022 4.340 0.000 0.000 0.214 15 L C 2.807 179.554 176.870 -0.204 0.000 1.076 15 L CA 1.467 56.196 54.840 -0.185 0.000 0.758 15 L CB -1.244 40.830 42.059 0.024 0.000 0.890 15 L HN 0.401 nan 8.230 nan 0.000 0.433 16 A N -0.973 121.717 122.820 -0.217 0.000 1.933 16 A HA -0.201 4.119 4.320 0.000 0.000 0.218 16 A C 2.403 179.925 177.584 -0.103 0.000 1.175 16 A CA 1.793 53.715 52.037 -0.191 0.000 0.628 16 A CB -1.037 17.586 19.000 -0.629 0.000 0.814 16 A HN 0.555 nan 8.150 nan 0.000 0.444 17 C N -0.791 118.328 119.300 -0.301 0.000 2.453 17 C HA -0.050 4.410 4.460 0.000 0.000 0.277 17 C C 2.883 177.859 174.990 -0.024 0.000 1.262 17 C CA 0.812 59.673 59.018 -0.263 0.000 1.718 17 C CB -1.109 26.051 27.740 -0.968 0.000 2.031 17 C HN 0.557 nan 8.230 nan 0.000 0.480 18 R N 1.017 121.405 120.500 -0.188 0.000 2.097 18 R HA -0.166 4.174 4.340 0.000 0.000 0.236 18 R C 2.216 178.412 176.300 -0.174 0.000 1.135 18 R CA 1.542 57.549 56.100 -0.155 0.000 0.934 18 R CB -1.077 29.005 30.300 -0.363 0.000 0.846 18 R HN 0.701 nan 8.270 nan 0.000 0.431 19 Q N -0.338 119.295 119.800 -0.278 0.000 2.077 19 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 19 Q C 1.802 177.410 176.000 -0.654 0.000 0.989 19 Q CA 1.918 57.406 55.803 -0.524 0.000 0.853 19 Q CB -0.231 28.006 28.738 -0.835 0.000 0.907 19 Q HN 0.518 nan 8.270 nan 0.000 0.418 20 Y N -2.058 118.120 120.300 -0.204 0.000 2.462 20 Y HA 0.181 4.731 4.550 0.000 0.000 0.261 20 Y C 0.215 175.678 175.900 -0.728 0.000 1.146 20 Y CA -0.162 57.668 58.100 -0.450 0.000 1.283 20 Y CB 0.644 38.775 38.460 -0.547 0.000 1.090 20 Y HN -0.074 nan 8.280 nan 0.000 0.526 21 F N -1.084 118.872 119.950 0.011 0.000 2.599 21 F HA 0.420 4.947 4.527 0.000 0.000 0.311 21 F C 0.040 175.873 175.800 0.055 0.000 1.076 21 F CA -1.535 56.490 58.000 0.041 0.000 0.937 21 F CB 1.505 40.528 39.000 0.038 0.000 1.282 21 F HN -0.394 nan 8.300 nan 0.000 0.460 22 S N 0.048 115.880 115.700 0.221 0.000 2.584 22 S HA 0.178 4.648 4.470 0.000 0.000 0.273 22 S C 0.645 175.340 174.600 0.158 0.000 1.311 22 S CA -0.700 57.575 58.200 0.125 0.000 1.034 22 S CB 1.653 64.882 63.200 0.048 0.000 0.939 22 S HN 0.752 nan 8.310 nan 0.000 0.513 23 E N 1.144 121.327 120.200 -0.028 0.000 2.347 23 E HA -0.122 4.228 4.350 0.000 0.000 0.196 23 E C 1.147 177.714 176.600 -0.055 0.000 1.008 23 E CA 0.896 57.192 56.400 -0.173 0.000 0.852 23 E CB -0.160 29.331 29.700 -0.348 0.000 0.783 23 E HN 0.815 nan 8.360 nan 0.000 0.505 24 N N -0.453 118.237 118.700 -0.017 0.000 2.273 24 N HA 0.011 4.751 4.740 0.000 0.000 0.231 24 N C -0.028 175.495 175.510 0.022 0.000 1.134 24 N CA 0.088 53.133 53.050 -0.008 0.000 0.856 24 N CB 0.486 38.958 38.487 -0.024 0.000 1.068 24 N HN -0.023 nan 8.380 nan 0.000 0.510 25 E N -0.943 119.291 120.200 0.057 0.000 2.744 25 E HA 0.282 4.632 4.350 0.000 0.000 0.210 25 E C -0.822 175.825 176.600 0.078 0.000 0.950 25 E CA -0.170 56.270 56.400 0.067 0.000 1.282 25 E CB 1.150 30.904 29.700 0.089 0.000 1.123 25 E HN 0.290 nan 8.360 nan 0.000 0.544 26 A N 0.797 123.675 122.820 0.097 0.000 2.547 26 A HA 0.581 4.901 4.320 0.000 0.000 0.297 26 A C -0.605 177.053 177.584 0.124 0.000 1.056 26 A CA -0.534 51.549 52.037 0.077 0.000 0.688 26 A CB 1.426 20.456 19.000 0.051 0.000 1.282 26 A HN -0.073 nan 8.150 nan 0.000 0.400 27 T N 2.438 117.028 114.554 0.060 0.000 2.743 27 T HA 0.472 4.822 4.350 0.000 0.000 0.293 27 T C -0.540 174.259 174.700 0.166 0.000 0.945 27 T CA 0.195 62.352 62.100 0.094 0.000 1.030 27 T CB -0.320 68.559 68.868 0.018 0.000 0.912 27 T HN 0.299 nan 8.240 nan 0.000 0.483 28 F N 3.462 123.393 119.950 -0.032 0.000 2.506 28 F HA 0.234 4.761 4.527 0.000 0.000 0.371 28 F C 1.064 176.923 175.800 0.097 0.000 1.078 28 F CA -0.628 57.415 58.000 0.072 0.000 1.195 28 F CB 0.463 39.573 39.000 0.183 0.000 1.099 28 F HN 0.316 nan 8.300 nan 0.000 0.548 29 Q N 5.926 125.822 119.800 0.159 0.000 2.454 29 Q HA 0.285 4.625 4.340 0.000 0.000 0.255 29 Q C -2.582 173.360 176.000 -0.097 0.000 1.034 29 Q CA -2.076 53.750 55.803 0.038 0.000 0.736 29 Q CB 1.755 30.428 28.738 -0.109 0.000 1.210 29 Q HN 0.289 nan 8.270 nan 0.000 0.500 30 P HA 0.187 nan 4.420 nan 0.000 0.275 30 P C -0.263 176.856 177.300 -0.302 0.000 1.227 30 P CA -0.246 62.436 63.100 -0.697 0.000 0.781 30 P CB 1.357 32.831 31.700 -0.377 0.000 0.906 31 K N 1.281 121.505 120.400 -0.293 0.000 2.350 31 K HA 0.326 4.646 4.320 0.000 0.000 0.241 31 K C 1.241 177.790 176.600 -0.085 0.000 0.994 31 K CA -0.832 55.381 56.287 -0.124 0.000 0.839 31 K CB 1.389 33.833 32.500 -0.093 0.000 1.244 31 K HN 0.215 nan 8.250 nan 0.000 0.443 32 S N 0.647 116.326 115.700 -0.035 0.000 2.447 32 S HA -0.128 4.342 4.470 0.000 0.000 0.233 32 S C 0.441 175.056 174.600 0.024 0.000 1.006 32 S CA 1.192 59.391 58.200 -0.001 0.000 0.957 32 S CB -0.271 62.936 63.200 0.012 0.000 0.773 32 S HN 0.774 nan 8.310 nan 0.000 0.507 33 N N -1.751 116.967 118.700 0.031 0.000 3.116 33 N HA 0.285 5.025 4.740 0.000 0.000 0.244 33 N C -0.087 175.462 175.510 0.065 0.000 1.485 33 N CA -0.751 52.337 53.050 0.064 0.000 0.884 33 N CB 0.092 38.632 38.487 0.088 0.000 1.415 33 N HN -0.137 nan 8.380 nan 0.000 0.524 34 L N -0.741 120.535 121.223 0.088 0.000 2.156 34 L HA 0.101 4.441 4.340 0.000 0.000 0.208 34 L C 1.720 178.631 176.870 0.067 0.000 1.095 34 L CA 0.833 55.718 54.840 0.075 0.000 0.770 34 L CB -0.417 41.691 42.059 0.082 0.000 0.914 34 L HN 0.553 nan 8.230 nan 0.000 0.439 35 F N 1.551 121.495 119.950 -0.011 0.000 2.043 35 F HA -0.279 4.248 4.527 0.000 0.000 0.297 35 F C 2.566 178.340 175.800 -0.043 0.000 1.121 35 F CA 1.810 59.797 58.000 -0.022 0.000 1.199 35 F CB -0.212 38.776 39.000 -0.020 0.000 0.968 35 F HN 0.042 nan 8.300 nan 0.000 0.478 36 E N 0.360 120.465 120.200 -0.158 0.000 2.097 36 E HA -0.202 4.148 4.350 0.000 0.000 0.196 36 E C 2.510 178.931 176.600 -0.299 0.000 1.000 36 E CA 1.708 57.953 56.400 -0.259 0.000 0.804 36 E CB -1.046 28.598 29.700 -0.094 0.000 0.740 36 E HN 0.406 nan 8.360 nan 0.000 0.454 37 V N 1.516 121.318 119.914 -0.185 0.000 2.287 37 V HA -0.258 3.863 4.120 0.000 0.000 0.248 37 V C 2.465 178.434 176.094 -0.209 0.000 1.053 37 V CA 1.701 63.905 62.300 -0.160 0.000 1.027 37 V CB -0.501 31.311 31.823 -0.018 0.000 0.646 37 V HN 0.169 nan 8.190 nan 0.000 0.447 38 I N -0.655 119.797 120.570 -0.196 0.000 2.202 38 I HA -0.220 3.950 4.170 0.000 0.000 0.242 38 I C 2.603 178.560 176.117 -0.268 0.000 1.091 38 I CA 1.568 62.761 61.300 -0.178 0.000 1.368 38 I CB -0.446 37.475 38.000 -0.132 0.000 1.058 38 I HN 0.208 nan 8.210 nan 0.000 0.410 39 K N 0.973 121.107 120.400 -0.442 0.000 2.044 39 K HA -0.257 4.063 4.320 0.000 0.000 0.210 39 K C 2.229 178.614 176.600 -0.357 0.000 1.049 39 K CA 1.820 57.837 56.287 -0.449 0.000 0.927 39 K CB -0.211 31.875 32.500 -0.691 0.000 0.713 39 K HN 0.341 nan 8.250 nan 0.000 0.443 40 A N 0.637 123.170 122.820 -0.480 0.000 1.865 40 A HA -0.149 4.171 4.320 0.000 0.000 0.217 40 A C 2.290 179.565 177.584 -0.516 0.000 1.191 40 A CA 1.817 53.435 52.037 -0.697 0.000 0.623 40 A CB -0.812 17.310 19.000 -1.463 0.000 0.826 40 A HN 0.158 nan 8.150 nan 0.000 0.444 41 V N 0.030 119.736 119.914 -0.348 0.000 2.252 41 V HA -0.329 3.792 4.120 0.000 0.000 0.249 41 V C 3.086 179.176 176.094 -0.005 0.000 1.056 41 V CA 2.198 64.487 62.300 -0.017 0.000 1.022 41 V CB -1.419 30.435 31.823 0.052 0.000 0.641 41 V HN 0.655 nan 8.190 nan 0.000 0.445 42 A N -0.071 122.716 122.820 -0.056 0.000 1.958 42 A HA -0.303 4.017 4.320 0.000 0.000 0.221 42 A C 1.865 179.443 177.584 -0.009 0.000 1.178 42 A CA 2.519 54.543 52.037 -0.021 0.000 0.642 42 A CB -0.561 18.402 19.000 -0.060 0.000 0.816 42 A HN 0.626 nan 8.150 nan 0.000 0.453 43 D N -1.042 119.330 120.400 -0.048 0.000 2.355 43 D HA 0.076 4.716 4.640 0.000 0.000 0.206 43 D C -0.036 176.268 176.300 0.006 0.000 1.010 43 D CA 0.236 54.219 54.000 -0.029 0.000 0.875 43 D CB 0.013 40.776 40.800 -0.062 0.000 0.966 43 D HN 0.320 nan 8.370 nan 0.000 0.512 44 D N 1.171 121.589 120.400 0.030 0.000 2.359 44 D HA 0.045 4.686 4.640 0.000 0.000 0.230 44 D C 0.487 176.841 176.300 0.090 0.000 1.118 44 D CA -0.132 53.925 54.000 0.095 0.000 0.844 44 D CB 0.943 41.882 40.800 0.232 0.000 1.059 44 D HN -0.071 nan 8.370 nan 0.000 0.493 45 D N 1.533 121.970 120.400 0.061 0.000 2.224 45 D HA -0.095 4.545 4.640 0.000 0.000 0.205 45 D C 0.739 177.063 176.300 0.040 0.000 0.965 45 D CA 0.873 54.901 54.000 0.047 0.000 0.852 45 D CB 0.344 41.161 40.800 0.028 0.000 0.947 45 D HN 0.411 nan 8.370 nan 0.000 0.494 46 T N -1.093 113.486 114.554 0.042 0.000 3.355 46 T HA 0.502 4.852 4.350 0.000 0.000 0.376 46 T C -0.310 174.404 174.700 0.025 0.000 1.683 46 T CA -0.541 61.572 62.100 0.023 0.000 1.269 46 T CB 0.761 69.634 68.868 0.008 0.000 1.158 46 T HN -0.282 nan 8.240 nan 0.000 0.703 47 S N 2.373 118.097 115.700 0.041 0.000 2.550 47 S HA 0.772 5.242 4.470 0.000 0.000 0.270 47 S C -0.653 173.971 174.600 0.040 0.000 1.145 47 S CA -0.993 57.239 58.200 0.052 0.000 0.852 47 S CB 1.305 64.645 63.200 0.233 0.000 1.119 47 S HN 0.860 nan 8.310 nan 0.000 0.465 48 I N -0.987 119.570 120.570 -0.023 0.000 3.322 48 I HA 1.057 5.227 4.170 0.000 0.000 0.313 48 I C -0.160 175.969 176.117 0.020 0.000 1.129 48 I CA -1.207 60.099 61.300 0.008 0.000 0.963 48 I CB 1.870 39.834 38.000 -0.061 0.000 1.273 48 I HN 0.736 nan 8.210 nan 0.000 0.473 49 G N 0.783 109.606 108.800 0.039 0.000 2.659 49 G HA2 0.607 4.567 3.960 0.000 0.000 0.296 49 G HA3 0.607 4.567 3.960 0.000 0.000 0.296 49 G C -1.847 173.071 174.900 0.030 0.000 1.369 49 G CA -0.568 44.572 45.100 0.067 0.000 0.937 49 G HN 0.465 nan 8.290 nan 0.000 0.485 50 V N 0.882 120.822 119.914 0.043 0.000 2.448 50 V HA 0.722 4.842 4.120 0.000 0.000 0.295 50 V C -0.574 175.651 176.094 0.218 0.000 1.025 50 V CA -0.630 61.722 62.300 0.086 0.000 0.859 50 V CB 1.494 33.306 31.823 -0.019 0.000 0.988 50 V HN 0.599 nan 8.190 nan 0.000 0.431 51 V N 7.388 127.480 119.914 0.297 0.000 2.851 51 V HA 0.531 4.651 4.120 0.000 0.000 0.307 51 V C -2.399 173.806 176.094 0.186 0.000 1.129 51 V CA -1.913 60.537 62.300 0.249 0.000 0.932 51 V CB 3.559 35.447 31.823 0.107 0.000 1.024 51 V HN 0.756 nan 8.190 nan 0.000 0.426 52 P HA 0.157 nan 4.420 nan 0.000 0.268 52 P C 0.143 177.259 177.300 -0.308 0.000 1.205 52 P CA 0.396 63.207 63.100 -0.482 0.000 0.771 52 P CB 1.459 32.868 31.700 -0.484 0.000 0.858 53 I N 0.606 120.944 120.570 -0.387 0.000 4.624 53 I HA 0.225 4.395 4.170 0.000 0.000 0.327 53 I C 0.270 176.212 176.117 -0.292 0.000 1.295 53 I CA 0.404 61.512 61.300 -0.320 0.000 1.267 53 I CB 0.783 38.536 38.000 -0.411 0.000 1.249 53 I HN 0.411 nan 8.210 nan 0.000 0.440 54 E N 1.171 121.181 120.200 -0.317 0.000 2.278 54 E HA 0.194 4.545 4.350 0.000 0.000 0.272 54 E C -0.623 175.871 176.600 -0.178 0.000 0.890 54 E CA -0.343 55.947 56.400 -0.182 0.000 0.770 54 E CB 1.018 30.583 29.700 -0.226 0.000 1.212 54 E HN 0.169 nan 8.360 nan 0.000 0.415 55 N N 1.815 120.456 118.700 -0.097 0.000 2.816 55 N HA -0.174 4.566 4.740 0.000 0.000 0.247 55 N C -1.171 174.261 175.510 -0.131 0.000 1.100 55 N CA 1.042 54.038 53.050 -0.089 0.000 0.687 55 N CB -1.178 37.261 38.487 -0.079 0.000 1.003 55 N HN 0.352 nan 8.380 nan 0.000 0.554 56 S N -0.188 115.430 115.700 -0.137 0.000 2.563 56 S HA 0.280 4.750 4.470 0.000 0.000 0.284 56 S C 1.770 176.349 174.600 -0.035 0.000 1.331 56 S CA 0.178 58.308 58.200 -0.116 0.000 1.047 56 S CB 0.296 63.441 63.200 -0.093 0.000 0.859 56 S HN 0.411 nan 8.310 nan 0.000 0.514 57 I N 0.279 120.860 120.570 0.018 0.000 4.082 57 I HA 0.545 4.715 4.170 0.000 0.000 0.337 57 I C 0.267 176.449 176.117 0.109 0.000 1.352 57 I CA -0.144 61.203 61.300 0.079 0.000 1.097 57 I CB 0.185 38.272 38.000 0.145 0.000 1.048 57 I HN 0.514 nan 8.210 nan 0.000 0.393 58 E N 1.777 122.037 120.200 0.101 0.000 2.294 58 E HA 0.512 4.862 4.350 0.000 0.000 0.272 58 E C -0.375 176.270 176.600 0.075 0.000 0.896 58 E CA -0.324 56.140 56.400 0.106 0.000 0.802 58 E CB 1.627 31.422 29.700 0.159 0.000 1.267 58 E HN 0.446 nan 8.360 nan 0.000 0.406 59 G N 2.329 111.161 108.800 0.053 0.000 2.764 59 G HA2 -0.210 3.750 3.960 0.000 0.000 0.686 59 G HA3 -0.210 3.750 3.960 0.000 0.000 0.686 59 G C -0.196 174.718 174.900 0.024 0.000 1.258 59 G CA -0.188 44.937 45.100 0.043 0.000 0.846 59 G HN 0.494 nan 8.290 nan 0.000 0.596 60 T N 0.238 114.803 114.554 0.018 0.000 2.913 60 T HA 0.502 4.853 4.350 0.000 0.000 0.287 60 T C 1.985 176.682 174.700 -0.006 0.000 1.008 60 T CA 0.227 62.331 62.100 0.006 0.000 1.067 60 T CB 0.472 69.347 68.868 0.010 0.000 0.996 60 T HN 1.624 nan 8.240 nan 0.000 0.513 61 I N 2.063 122.620 120.570 -0.022 0.000 3.684 61 I HA 0.295 4.465 4.170 0.000 0.000 0.304 61 I C 1.617 177.711 176.117 -0.039 0.000 1.278 61 I CA 0.430 61.705 61.300 -0.041 0.000 1.272 61 I CB -0.633 37.328 38.000 -0.065 0.000 1.029 61 I HN 0.397 nan 8.210 nan 0.000 0.458 62 N N 1.640 120.326 118.700 -0.023 0.000 2.223 62 N HA -0.146 4.594 4.740 0.000 0.000 0.185 62 N C 1.893 177.397 175.510 -0.011 0.000 1.016 62 N CA 1.582 54.616 53.050 -0.026 0.000 0.863 62 N CB -0.224 38.263 38.487 -0.001 0.000 0.983 62 N HN 0.555 nan 8.380 nan 0.000 0.429 63 I N 0.289 120.865 120.570 0.010 0.000 2.439 63 I HA -0.164 4.006 4.170 0.000 0.000 0.251 63 I C 1.538 177.672 176.117 0.029 0.000 1.139 63 I CA 0.641 61.964 61.300 0.038 0.000 1.438 63 I CB 0.221 38.261 38.000 0.068 0.000 1.085 63 I HN -0.140 nan 8.210 nan 0.000 0.427 64 V N 1.080 120.994 119.914 -0.000 0.000 2.346 64 V HA -0.165 3.955 4.120 0.000 0.000 0.244 64 V C 2.704 178.782 176.094 -0.027 0.000 1.037 64 V CA 1.629 63.921 62.300 -0.013 0.000 1.029 64 V CB -1.012 30.791 31.823 -0.033 0.000 0.663 64 V HN 0.517 nan 8.190 nan 0.000 0.454 65 A N 0.015 122.782 122.820 -0.088 0.000 1.978 65 A HA -0.264 4.056 4.320 0.000 0.000 0.220 65 A C 1.893 179.486 177.584 0.015 0.000 1.170 65 A CA 2.142 54.052 52.037 -0.212 0.000 0.636 65 A CB -0.546 18.125 19.000 -0.549 0.000 0.810 65 A HN 0.565 nan 8.150 nan 0.000 0.448 66 D N -0.266 120.162 120.400 0.046 0.000 2.194 66 D HA 0.092 4.732 4.640 0.000 0.000 0.204 66 D C 2.220 178.571 176.300 0.085 0.000 0.964 66 D CA 1.232 55.293 54.000 0.103 0.000 0.846 66 D CB -0.385 40.458 40.800 0.072 0.000 0.962 66 D HN 0.416 nan 8.370 nan 0.000 0.490 67 A N 0.809 123.659 122.820 0.050 0.000 1.877 67 A HA -0.133 4.188 4.320 0.000 0.000 0.216 67 A C 2.060 179.627 177.584 -0.029 0.000 1.186 67 A CA 0.868 52.911 52.037 0.010 0.000 0.620 67 A CB -0.630 18.367 19.000 -0.005 0.000 0.822 67 A HN 0.120 nan 8.150 nan 0.000 0.443 68 L N -0.213 121.018 121.223 0.012 0.000 1.989 68 L HA -0.173 4.167 4.340 0.000 0.000 0.211 68 L C 3.015 179.931 176.870 0.076 0.000 1.071 68 L CA 2.052 56.907 54.840 0.026 0.000 0.749 68 L CB -1.320 40.846 42.059 0.178 0.000 0.890 68 L HN 0.420 nan 8.230 nan 0.000 0.431 69 A N -1.449 121.504 122.820 0.222 0.000 1.908 69 A HA -0.229 4.092 4.320 0.000 0.000 0.218 69 A C 2.021 179.627 177.584 0.038 0.000 1.181 69 A CA 1.472 53.592 52.037 0.138 0.000 0.627 69 A CB -0.440 18.691 19.000 0.217 0.000 0.818 69 A HN 0.514 nan 8.150 nan 0.000 0.445 70 Q N -1.375 118.439 119.800 0.024 0.000 2.444 70 Q HA 0.018 4.359 4.340 0.000 0.000 0.206 70 Q C 0.100 176.073 176.000 -0.045 0.000 0.948 70 Q CA 0.727 56.531 55.803 0.001 0.000 0.946 70 Q CB -0.028 28.718 28.738 0.014 0.000 1.027 70 Q HN 0.782 nan 8.270 nan 0.000 0.513 71 Q N 0.080 119.793 119.800 -0.146 0.000 2.494 71 Q HA -0.195 4.145 4.340 0.000 0.000 0.266 71 Q C -0.013 175.799 176.000 -0.312 0.000 1.053 71 Q CA 0.776 56.357 55.803 -0.370 0.000 1.029 71 Q CB -0.770 27.909 28.738 -0.099 0.000 1.423 71 Q HN 0.373 nan 8.270 nan 0.000 0.516 72 D N -0.903 119.387 120.400 -0.183 0.000 2.310 72 D HA 0.000 4.640 4.640 0.000 0.000 0.212 72 D C 0.626 176.859 176.300 -0.112 0.000 0.965 72 D CA 0.898 54.846 54.000 -0.087 0.000 0.879 72 D CB 0.427 41.201 40.800 -0.044 0.000 0.921 72 D HN 0.137 nan 8.370 nan 0.000 0.510 73 V N -0.660 119.051 119.914 -0.338 0.000 3.242 73 V HA 0.399 4.520 4.120 0.000 0.000 0.298 73 V C -1.710 174.110 176.094 -0.456 0.000 1.352 73 V CA -0.891 61.313 62.300 -0.160 0.000 1.052 73 V CB 2.645 34.434 31.823 -0.056 0.000 1.101 73 V HN -0.182 nan 8.190 nan 0.000 0.446 74 F N 1.258 121.261 119.950 0.089 0.000 2.588 74 F HA 0.800 5.327 4.527 0.000 0.000 0.310 74 F C 0.302 176.102 175.800 0.000 0.000 1.082 74 F CA -0.657 57.394 58.000 0.084 0.000 0.929 74 F CB 2.017 41.067 39.000 0.084 0.000 1.254 74 F HN 0.564 nan 8.300 nan 0.000 0.455 75 A N 1.372 124.284 122.820 0.154 0.000 2.309 75 A HA 0.454 4.774 4.320 0.000 0.000 0.290 75 A C -0.134 177.443 177.584 -0.011 0.000 1.206 75 A CA -0.218 51.861 52.037 0.069 0.000 0.850 75 A CB -0.000 19.094 19.000 0.156 0.000 1.118 75 A HN 0.899 nan 8.150 nan 0.000 0.523 76 H N 1.597 120.779 119.070 0.187 0.000 2.893 76 H HA 0.345 4.901 4.556 0.000 0.000 0.270 76 H C 0.790 176.055 175.328 -0.105 0.000 1.095 76 H CA 0.767 56.936 56.048 0.201 0.000 1.186 76 H CB 1.194 31.076 29.762 0.201 0.000 1.562 76 H HN 0.937 nan 8.280 nan 0.000 0.536 77 G N 0.569 109.015 108.800 -0.590 0.000 2.356 77 G HA2 0.371 4.331 3.960 0.000 0.000 0.294 77 G HA3 0.371 4.331 3.960 0.000 0.000 0.294 77 G C -1.560 172.712 174.900 -1.047 0.000 1.423 77 G CA -0.913 43.584 45.100 -1.005 0.000 0.806 77 G HN 0.144 nan 8.290 nan 0.000 0.527 78 E N -1.097 118.634 120.200 -0.782 0.000 2.340 78 E HA 0.735 5.086 4.350 0.000 0.000 0.273 78 E C -0.725 175.669 176.600 -0.344 0.000 0.891 78 E CA -1.108 55.029 56.400 -0.437 0.000 0.757 78 E CB 2.733 32.261 29.700 -0.286 0.000 1.231 78 E HN 0.932 nan 8.360 nan 0.000 0.439 79 I N -1.580 118.804 120.570 -0.310 0.000 2.647 79 I HA 0.615 4.785 4.170 0.000 0.000 0.295 79 I C -0.867 175.102 176.117 -0.246 0.000 1.078 79 I CA -1.318 59.666 61.300 -0.526 0.000 1.048 79 I CB 2.287 39.667 38.000 -1.032 0.000 1.239 79 I HN 0.380 nan 8.210 nan 0.000 0.421 80 R N 3.922 124.287 120.500 -0.224 0.000 2.445 80 R HA 0.705 5.045 4.340 0.000 0.000 0.308 80 R C -1.404 174.965 176.300 0.116 0.000 0.961 80 R CA -0.870 55.231 56.100 0.000 0.000 0.862 80 R CB 2.398 32.697 30.300 -0.003 0.000 1.144 80 R HN 0.552 nan 8.270 nan 0.000 0.447 81 L N 2.491 123.826 121.223 0.187 0.000 2.341 81 L HA 0.332 4.672 4.340 0.000 0.000 0.278 81 L C -0.936 175.982 176.870 0.080 0.000 1.005 81 L CA -0.568 54.386 54.840 0.190 0.000 0.818 81 L CB 1.693 43.908 42.059 0.260 0.000 1.259 81 L HN 0.473 nan 8.230 nan 0.000 0.418 82 D N 5.111 125.555 120.400 0.074 0.000 2.487 82 D HA 0.126 4.766 4.640 0.000 0.000 0.243 82 D C -0.131 176.107 176.300 -0.103 0.000 1.154 82 D CA 0.453 54.470 54.000 0.028 0.000 0.876 82 D CB 0.771 41.620 40.800 0.081 0.000 1.161 82 D HN 0.211 nan 8.370 nan 0.000 0.478 83 I N 3.701 124.158 120.570 -0.188 0.000 2.307 83 I HA 0.208 4.379 4.170 0.000 0.000 0.287 83 I C 0.066 176.074 176.117 -0.181 0.000 1.054 83 I CA -0.443 60.580 61.300 -0.461 0.000 1.218 83 I CB -0.206 37.525 38.000 -0.449 0.000 1.398 83 I HN 0.105 nan 8.210 nan 0.000 0.475 84 N N 5.962 124.545 118.700 -0.196 0.000 2.357 84 N HA 0.634 5.374 4.740 0.000 0.000 0.284 84 N C -1.145 174.144 175.510 -0.368 0.000 1.236 84 N CA -0.374 52.613 53.050 -0.105 0.000 0.774 84 N CB 2.484 40.925 38.487 -0.077 0.000 1.534 84 N HN 0.110 nan 8.380 nan 0.000 0.478 85 F N 0.052 120.037 119.950 0.058 0.000 2.613 85 F HA 0.801 5.328 4.527 0.000 0.000 0.314 85 F C -0.114 175.624 175.800 -0.102 0.000 1.075 85 F CA -0.770 57.249 58.000 0.031 0.000 0.945 85 F CB 1.880 40.898 39.000 0.030 0.000 1.310 85 F HN 0.505 nan 8.300 nan 0.000 0.467 86 A N 1.290 124.169 122.820 0.099 0.000 2.515 86 A HA 0.816 5.137 4.320 0.000 0.000 0.296 86 A C -2.201 175.317 177.584 -0.110 0.000 1.094 86 A CA -0.728 51.232 52.037 -0.127 0.000 0.718 86 A CB 1.700 20.478 19.000 -0.371 0.000 1.307 86 A HN 0.705 nan 8.150 nan 0.000 0.408 87 L N 1.142 122.236 121.223 -0.214 0.000 2.264 87 L HA 0.629 4.969 4.340 0.000 0.000 0.289 87 L C -1.653 175.063 176.870 -0.256 0.000 1.044 87 L CA 0.008 54.770 54.840 -0.129 0.000 0.807 87 L CB 0.359 42.406 42.059 -0.021 0.000 1.192 87 L HN 0.583 nan 8.230 nan 0.000 0.425 88 Y N 3.732 124.029 120.300 -0.005 0.000 2.364 88 Y HA 0.759 5.309 4.550 0.000 0.000 0.340 88 Y C 0.636 176.545 175.900 0.014 0.000 0.975 88 Y CA -0.063 58.047 58.100 0.017 0.000 1.089 88 Y CB 2.093 40.536 38.460 -0.029 0.000 1.192 88 Y HN 0.688 nan 8.280 nan 0.000 0.454 89 G N 1.076 109.997 108.800 0.203 0.000 3.166 89 G HA2 0.131 4.091 3.960 0.000 0.000 0.267 89 G HA3 0.131 4.091 3.960 0.000 0.000 0.267 89 G C -0.328 174.701 174.900 0.215 0.000 1.256 89 G CA -0.932 44.258 45.100 0.149 0.000 0.859 89 G HN 0.553 nan 8.290 nan 0.000 0.590 90 N N -0.363 118.420 118.700 0.138 0.000 2.362 90 N HA 0.244 4.984 4.740 0.000 0.000 0.204 90 N C 1.441 177.002 175.510 0.086 0.000 1.166 90 N CA 0.891 54.020 53.050 0.130 0.000 0.831 90 N CB 0.300 38.840 38.487 0.088 0.000 1.008 90 N HN 1.622 nan 8.380 nan 0.000 0.472 91 G N -1.082 107.771 108.800 0.090 0.000 2.267 91 G HA2 -0.373 3.587 3.960 0.000 0.000 0.257 91 G HA3 -0.373 3.587 3.960 0.000 0.000 0.257 91 G C 0.937 175.858 174.900 0.036 0.000 0.998 91 G CA 1.036 46.167 45.100 0.052 0.000 0.620 91 G HN 0.478 nan 8.290 nan 0.000 0.529 92 T N 0.080 114.656 114.554 0.037 0.000 3.085 92 T HA 0.236 4.587 4.350 0.000 0.000 0.241 92 T C 0.666 175.381 174.700 0.026 0.000 0.988 92 T CA 0.460 62.575 62.100 0.026 0.000 1.117 92 T CB 0.193 69.075 68.868 0.024 0.000 0.978 92 T HN 0.295 nan 8.240 nan 0.000 0.454 93 D N 2.306 122.723 120.400 0.029 0.000 2.449 93 D HA 0.316 4.956 4.640 0.000 0.000 0.236 93 D C 0.099 176.412 176.300 0.021 0.000 1.149 93 D CA 0.390 54.403 54.000 0.023 0.000 0.878 93 D CB 0.863 41.674 40.800 0.018 0.000 1.198 93 D HN 0.165 nan 8.370 nan 0.000 0.446 94 S N 0.383 116.095 115.700 0.021 0.000 2.766 94 S HA 0.347 4.817 4.470 0.000 0.000 0.307 94 S C 1.142 175.758 174.600 0.026 0.000 1.121 94 S CA -0.847 57.367 58.200 0.023 0.000 0.980 94 S CB 0.969 64.183 63.200 0.024 0.000 1.159 94 S HN 0.490 nan 8.310 nan 0.000 0.546 95 I N 1.945 122.534 120.570 0.032 0.000 2.439 95 I HA -0.019 4.151 4.170 0.000 0.000 0.251 95 I C 2.195 178.361 176.117 0.082 0.000 1.139 95 I CA 2.161 63.489 61.300 0.047 0.000 1.438 95 I CB -0.383 37.624 38.000 0.012 0.000 1.085 95 I HN 0.713 nan 8.210 nan 0.000 0.427 96 S N -0.001 115.733 115.700 0.056 0.000 2.399 96 S HA -0.211 4.259 4.470 0.000 0.000 0.231 96 S C 1.610 176.248 174.600 0.063 0.000 1.022 96 S CA 1.495 59.731 58.200 0.059 0.000 0.983 96 S CB -0.761 62.462 63.200 0.038 0.000 0.803 96 S HN 0.578 nan 8.310 nan 0.000 0.480 97 D N 0.884 121.314 120.400 0.050 0.000 2.347 97 D HA 0.099 4.740 4.640 0.000 0.000 0.215 97 D C 0.156 176.479 176.300 0.039 0.000 0.976 97 D CA 0.375 54.399 54.000 0.040 0.000 0.884 97 D CB 0.023 40.838 40.800 0.025 0.000 0.915 97 D HN 0.390 nan 8.370 nan 0.000 0.526 98 I N 2.073 122.671 120.570 0.046 0.000 2.416 98 I HA -0.011 4.159 4.170 0.000 0.000 0.288 98 I C 1.544 177.691 176.117 0.050 0.000 1.051 98 I CA 0.172 61.446 61.300 -0.044 0.000 1.375 98 I CB 1.546 39.371 38.000 -0.291 0.000 1.407 98 I HN -0.111 nan 8.210 nan 0.000 0.516 99 K N 6.319 126.722 120.400 0.006 0.000 2.276 99 K HA 0.126 4.446 4.320 0.000 0.000 0.198 99 K C 0.363 176.979 176.600 0.026 0.000 1.052 99 K CA 0.678 57.001 56.287 0.059 0.000 0.984 99 K CB 0.835 33.352 32.500 0.029 0.000 0.836 99 K HN 0.553 nan 8.250 nan 0.000 0.490 100 K N 1.093 121.428 120.400 -0.108 0.000 2.523 100 K HA 0.218 4.538 4.320 0.000 0.000 0.257 100 K C -1.334 175.105 176.600 -0.267 0.000 0.932 100 K CA -0.748 55.443 56.287 -0.159 0.000 0.812 100 K CB 2.269 34.686 32.500 -0.138 0.000 1.326 100 K HN -0.001 nan 8.250 nan 0.000 0.433 101 V N -0.020 119.721 119.914 -0.288 0.000 2.815 101 V HA 0.668 4.788 4.120 0.000 0.000 0.314 101 V C -1.480 174.392 176.094 -0.370 0.000 1.064 101 V CA -0.660 61.493 62.300 -0.246 0.000 0.952 101 V CB 1.339 33.051 31.823 -0.185 0.000 1.020 101 V HN 0.690 nan 8.190 nan 0.000 0.439 102 Y N 1.409 121.679 120.300 -0.050 0.000 2.409 102 Y HA 0.827 5.377 4.550 0.000 0.000 0.343 102 Y C 0.405 176.284 175.900 -0.034 0.000 0.973 102 Y CA -0.192 57.884 58.100 -0.040 0.000 1.064 102 Y CB 2.390 40.821 38.460 -0.048 0.000 1.207 102 Y HN 0.983 nan 8.280 nan 0.000 0.452 103 S N 2.532 118.315 115.700 0.138 0.000 2.567 103 S HA 0.564 5.034 4.470 0.000 0.000 0.270 103 S C -1.132 173.578 174.600 0.183 0.000 1.152 103 S CA -0.889 57.375 58.200 0.107 0.000 0.835 103 S CB 0.658 63.879 63.200 0.034 0.000 1.115 103 S HN 0.654 nan 8.310 nan 0.000 0.459 104 I N 2.071 122.743 120.570 0.169 0.000 2.754 104 I HA 0.485 4.655 4.170 0.000 0.000 0.285 104 I C 1.447 177.722 176.117 0.264 0.000 1.166 104 I CA -0.085 61.342 61.300 0.212 0.000 1.417 104 I CB 0.442 38.536 38.000 0.155 0.000 1.382 104 I HN 0.724 nan 8.210 nan 0.000 0.588 105 A N 5.793 128.786 122.820 0.289 0.000 1.903 105 A HA -0.113 4.207 4.320 0.000 0.000 0.219 105 A C -0.050 177.638 177.584 0.173 0.000 1.191 105 A CA 2.126 54.307 52.037 0.240 0.000 0.638 105 A CB -2.264 16.734 19.000 -0.004 0.000 0.823 105 A HN 0.855 nan 8.150 nan 0.000 0.451 106 P HA -0.085 nan 4.420 nan 0.000 0.217 106 P C 1.719 179.098 177.300 0.131 0.000 1.150 106 P CA 1.848 65.049 63.100 0.168 0.000 0.832 106 P CB -0.103 31.742 31.700 0.243 0.000 0.787 107 A N -0.975 121.905 122.820 0.100 0.000 1.930 107 A HA -0.139 4.181 4.320 0.000 0.000 0.217 107 A C 2.194 179.564 177.584 -0.357 0.000 1.175 107 A CA 1.201 53.092 52.037 -0.242 0.000 0.627 107 A CB -1.546 17.442 19.000 -0.021 0.000 0.815 107 A HN 0.096 nan 8.150 nan 0.000 0.443 108 I N -0.722 119.776 120.570 -0.121 0.000 2.226 108 I HA -0.218 3.952 4.170 0.000 0.000 0.245 108 I C 2.815 178.851 176.117 -0.135 0.000 1.100 108 I CA 1.569 62.775 61.300 -0.158 0.000 1.374 108 I CB -0.097 37.841 38.000 -0.104 0.000 1.057 108 I HN 0.390 nan 8.210 nan 0.000 0.413 109 S N -0.130 115.546 115.700 -0.040 0.000 2.419 109 S HA -0.174 4.296 4.470 0.000 0.000 0.233 109 S C 1.913 176.504 174.600 -0.015 0.000 1.016 109 S CA 1.184 59.383 58.200 -0.001 0.000 0.974 109 S CB -0.035 63.195 63.200 0.050 0.000 0.786 109 S HN 0.385 nan 8.310 nan 0.000 0.492 110 Q N 0.229 119.972 119.800 -0.094 0.000 2.402 110 Q HA 0.091 4.432 4.340 0.000 0.000 0.206 110 Q C 1.637 177.561 176.000 -0.127 0.000 0.919 110 Q CA 1.222 56.993 55.803 -0.053 0.000 0.923 110 Q CB -0.116 28.615 28.738 -0.012 0.000 1.048 110 Q HN 0.777 nan 8.270 nan 0.000 0.515 111 T N -3.549 110.867 114.554 -0.230 0.000 3.215 111 T HA 0.122 4.472 4.350 0.000 0.000 0.271 111 T C 1.403 176.084 174.700 -0.031 0.000 1.012 111 T CA 0.368 62.382 62.100 -0.143 0.000 0.899 111 T CB 0.349 69.076 68.868 -0.235 0.000 1.089 111 T HN -0.029 nan 8.240 nan 0.000 0.552 112 T N 2.276 116.796 114.554 -0.056 0.000 2.708 112 T HA -0.147 4.203 4.350 0.000 0.000 0.266 112 T C 1.897 176.603 174.700 0.009 0.000 1.037 112 T CA 1.833 63.899 62.100 -0.056 0.000 1.146 112 T CB -0.551 68.281 68.868 -0.060 0.000 0.865 112 T HN 0.419 nan 8.240 nan 0.000 0.435 113 N N 0.281 118.985 118.700 0.006 0.000 2.094 113 N HA -0.125 4.615 4.740 0.000 0.000 0.191 113 N C 1.492 177.031 175.510 0.049 0.000 1.023 113 N CA 1.487 54.549 53.050 0.020 0.000 0.857 113 N CB -0.857 37.605 38.487 -0.042 0.000 1.013 113 N HN 0.578 nan 8.380 nan 0.000 0.426 114 Y N 1.629 121.904 120.300 -0.041 0.000 2.097 114 Y HA -0.162 4.388 4.550 0.000 0.000 0.282 114 Y C 2.175 178.085 175.900 0.017 0.000 1.152 114 Y CA 1.408 59.513 58.100 0.008 0.000 1.136 114 Y CB -0.199 38.304 38.460 0.071 0.000 0.975 114 Y HN -0.054 nan 8.280 nan 0.000 0.498 115 I N -0.230 120.449 120.570 0.182 0.000 2.226 115 I HA -0.317 3.853 4.170 0.000 0.000 0.245 115 I C 2.321 178.405 176.117 -0.057 0.000 1.100 115 I CA 2.097 63.462 61.300 0.107 0.000 1.374 115 I CB -1.580 36.441 38.000 0.035 0.000 1.057 115 I HN 0.392 nan 8.210 nan 0.000 0.413 116 H N 1.157 120.151 119.070 -0.127 0.000 2.307 116 H HA -0.164 4.392 4.556 0.000 0.000 0.303 116 H C 2.334 177.518 175.328 -0.240 0.000 1.073 116 H CA 2.127 58.097 56.048 -0.131 0.000 1.338 116 H CB -0.194 29.518 29.762 -0.084 0.000 1.389 116 H HN 0.283 nan 8.280 nan 0.000 0.503 117 Q N -0.464 119.118 119.800 -0.364 0.000 2.133 117 Q HA -0.262 4.078 4.340 0.000 0.000 0.208 117 Q C 1.247 176.802 176.000 -0.742 0.000 0.991 117 Q CA 2.253 57.709 55.803 -0.578 0.000 0.867 117 Q CB -0.158 28.192 28.738 -0.646 0.000 0.911 117 Q HN 0.757 nan 8.270 nan 0.000 0.417 118 H N -0.684 117.978 119.070 -0.681 0.000 2.539 118 H HA 0.176 4.732 4.556 0.000 0.000 0.269 118 H C 0.105 174.955 175.328 -0.797 0.000 0.980 118 H CA 0.185 55.682 56.048 -0.918 0.000 1.152 118 H CB 0.633 29.405 29.762 -1.649 0.000 1.407 118 H HN 0.225 nan 8.280 nan 0.000 0.564 119 Q N -0.201 119.334 119.800 -0.441 0.000 2.481 119 Q HA -0.194 4.146 4.340 0.000 0.000 0.272 119 Q C -0.912 175.062 176.000 -0.044 0.000 1.157 119 Q CA 0.391 56.069 55.803 -0.208 0.000 0.935 119 Q CB -1.810 26.828 28.738 -0.167 0.000 1.338 119 Q HN 0.382 nan 8.270 nan 0.000 0.494 120 F N 1.290 121.260 119.950 0.033 0.000 2.572 120 F HA 0.057 4.584 4.527 0.000 0.000 0.370 120 F C 1.434 177.285 175.800 0.085 0.000 1.103 120 F CA -0.331 57.696 58.000 0.045 0.000 1.286 120 F CB 0.271 39.303 39.000 0.052 0.000 1.105 120 F HN -0.100 nan 8.300 nan 0.000 0.583 121 D N 1.752 122.285 120.400 0.222 0.000 2.344 121 D HA 0.252 4.892 4.640 0.000 0.000 0.244 121 D C -0.484 175.854 176.300 0.063 0.000 1.134 121 D CA 0.421 54.463 54.000 0.071 0.000 0.930 121 D CB 0.978 41.754 40.800 -0.041 0.000 1.175 121 D HN 0.520 nan 8.370 nan 0.000 0.437 122 Y N -1.715 118.472 120.300 -0.188 0.000 2.638 122 Y HA 0.636 5.186 4.550 0.000 0.000 0.335 122 Y C -1.403 174.234 175.900 -0.437 0.000 1.155 122 Y CA -1.113 56.779 58.100 -0.347 0.000 1.046 122 Y CB 1.700 40.004 38.460 -0.260 0.000 1.303 122 Y HN 0.114 nan 8.280 nan 0.000 0.460 123 D N -0.358 119.778 120.400 -0.441 0.000 2.615 123 D HA 0.379 5.019 4.640 0.000 0.000 0.267 123 D C -1.896 174.275 176.300 -0.214 0.000 1.236 123 D CA -0.703 53.079 54.000 -0.364 0.000 0.839 123 D CB 1.929 42.622 40.800 -0.178 0.000 1.380 123 D HN 0.536 nan 8.370 nan 0.000 0.433 124 Y N -0.280 120.138 120.300 0.197 0.000 2.352 124 Y HA 0.603 5.154 4.550 0.000 0.000 0.326 124 Y C 0.449 176.462 175.900 0.189 0.000 1.166 124 Y CA -0.598 57.614 58.100 0.187 0.000 1.182 124 Y CB 1.529 40.070 38.460 0.135 0.000 1.216 124 Y HN 0.042 nan 8.280 nan 0.000 0.474 125 V N 1.240 121.345 119.914 0.317 0.000 3.141 125 V HA 0.280 4.400 4.120 0.000 0.000 0.312 125 V C -0.205 175.968 176.094 0.132 0.000 1.157 125 V CA -0.570 61.833 62.300 0.171 0.000 1.041 125 V CB 2.421 34.305 31.823 0.101 0.000 1.071 125 V HN 0.866 nan 8.190 nan 0.000 0.441 126 D N 1.036 121.476 120.400 0.066 0.000 2.348 126 D HA 0.165 4.805 4.640 0.000 0.000 0.211 126 D C 0.316 176.640 176.300 0.041 0.000 0.998 126 D CA 1.119 55.151 54.000 0.053 0.000 0.873 126 D CB 0.697 41.516 40.800 0.031 0.000 0.925 126 D HN 0.661 nan 8.370 nan 0.000 0.524 127 S N -2.271 113.440 115.700 0.018 0.000 2.587 127 S HA 0.133 4.603 4.470 0.000 0.000 0.269 127 S C 0.907 175.475 174.600 -0.054 0.000 1.154 127 S CA -0.070 58.128 58.200 -0.003 0.000 0.824 127 S CB 1.420 64.609 63.200 -0.017 0.000 1.118 127 S HN -0.068 nan 8.310 nan 0.000 0.462 128 T N 0.554 115.065 114.554 -0.071 0.000 2.720 128 T HA -0.131 4.219 4.350 0.000 0.000 0.268 128 T C 1.732 176.241 174.700 -0.318 0.000 1.037 128 T CA 2.052 64.061 62.100 -0.152 0.000 1.144 128 T CB -1.092 67.700 68.868 -0.126 0.000 0.864 128 T HN 0.644 nan 8.240 nan 0.000 0.444 129 I N 1.452 121.781 120.570 -0.403 0.000 2.361 129 I HA -0.089 4.081 4.170 0.000 0.000 0.251 129 I C 2.881 178.764 176.117 -0.391 0.000 1.133 129 I CA 1.243 62.172 61.300 -0.617 0.000 1.413 129 I CB -1.036 36.636 38.000 -0.546 0.000 1.073 129 I HN 0.295 nan 8.210 nan 0.000 0.424 130 Q N 0.709 120.363 119.800 -0.243 0.000 2.030 130 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 130 Q C 2.497 178.366 176.000 -0.217 0.000 0.986 130 Q CA 2.167 57.857 55.803 -0.188 0.000 0.843 130 Q CB -0.243 28.428 28.738 -0.112 0.000 0.904 130 Q HN 0.502 nan 8.270 nan 0.000 0.420 131 S N 0.857 116.450 115.700 -0.177 0.000 2.407 131 S HA -0.245 4.226 4.470 0.000 0.000 0.244 131 S C 1.846 176.294 174.600 -0.253 0.000 1.077 131 S CA 1.586 59.697 58.200 -0.150 0.000 1.159 131 S CB -0.553 62.567 63.200 -0.132 0.000 1.045 131 S HN 0.315 nan 8.310 nan 0.000 0.438 132 L N 0.940 121.912 121.223 -0.417 0.000 2.191 132 L HA -0.109 4.231 4.340 0.000 0.000 0.212 132 L C 2.703 179.311 176.870 -0.436 0.000 1.103 132 L CA 1.545 55.989 54.840 -0.661 0.000 0.769 132 L CB -1.059 40.365 42.059 -1.059 0.000 0.908 132 L HN 0.543 nan 8.230 nan 0.000 0.438 133 T N -4.252 110.124 114.554 -0.296 0.000 3.088 133 T HA -0.019 4.331 4.350 0.000 0.000 0.259 133 T C 1.601 176.194 174.700 -0.179 0.000 1.122 133 T CA 0.173 62.165 62.100 -0.180 0.000 1.095 133 T CB 0.006 68.778 68.868 -0.159 0.000 0.930 133 T HN 0.098 nan 8.240 nan 0.000 0.508 134 K N 0.852 121.106 120.400 -0.244 0.000 2.426 134 K HA 0.353 4.673 4.320 0.000 0.000 0.193 134 K C 0.703 177.249 176.600 -0.090 0.000 1.028 134 K CA -0.176 55.941 56.287 -0.282 0.000 1.047 134 K CB -0.164 31.925 32.500 -0.684 0.000 0.821 134 K HN 0.489 nan 8.250 nan 0.000 0.513 135 I N 2.866 123.403 120.570 -0.054 0.000 2.618 135 I HA -0.121 4.049 4.170 0.000 0.000 0.284 135 I C 0.657 176.805 176.117 0.052 0.000 1.146 135 I CA 0.577 61.893 61.300 0.026 0.000 1.425 135 I CB 0.334 38.372 38.000 0.063 0.000 1.383 135 I HN 0.261 nan 8.210 nan 0.000 0.562 136 E N 3.719 123.953 120.200 0.056 0.000 2.357 136 E HA 0.271 4.621 4.350 0.000 0.000 0.264 136 E C -1.230 175.395 176.600 0.043 0.000 1.164 136 E CA -1.114 55.315 56.400 0.048 0.000 0.893 136 E CB 0.369 30.089 29.700 0.033 0.000 1.619 136 E HN 0.414 nan 8.360 nan 0.000 0.464 137 N N -0.148 118.572 118.700 0.034 0.000 2.447 137 N HA 0.329 5.070 4.740 0.000 0.000 0.263 137 N C 0.726 176.251 175.510 0.023 0.000 1.226 137 N CA 1.608 54.675 53.050 0.027 0.000 0.906 137 N CB 0.576 39.076 38.487 0.023 0.000 1.060 137 N HN 0.831 nan 8.380 nan 0.000 0.468 138 G N 0.678 109.488 108.800 0.015 0.000 2.168 138 G HA2 -0.261 3.699 3.960 0.000 0.000 0.263 138 G HA3 -0.261 3.699 3.960 0.000 0.000 0.263 138 G C -0.205 174.685 174.900 -0.016 0.000 0.977 138 G CA 0.210 45.312 45.100 0.003 0.000 0.659 138 G HN 0.472 nan 8.290 nan 0.000 0.533 139 V N 0.192 120.105 119.914 -0.001 0.000 2.531 139 V HA 0.868 4.989 4.120 0.000 0.000 0.301 139 V C 0.375 176.467 176.094 -0.002 0.000 1.034 139 V CA -0.210 62.096 62.300 0.011 0.000 0.865 139 V CB 1.512 33.394 31.823 0.099 0.000 0.995 139 V HN 1.186 nan 8.190 nan 0.000 0.424 140 A N 3.592 126.376 122.820 -0.061 0.000 2.387 140 A HA 1.033 5.353 4.320 0.000 0.000 0.303 140 A C -0.332 177.249 177.584 -0.005 0.000 1.145 140 A CA -0.419 51.587 52.037 -0.051 0.000 0.801 140 A CB 1.871 20.786 19.000 -0.141 0.000 1.342 140 A HN 1.385 nan 8.150 nan 0.000 0.440 141 A N 0.495 123.330 122.820 0.025 0.000 2.331 141 A HA 0.687 5.007 4.320 0.000 0.000 0.320 141 A C -0.643 176.991 177.584 0.082 0.000 1.138 141 A CA -0.391 51.671 52.037 0.042 0.000 0.790 141 A CB 0.364 19.345 19.000 -0.031 0.000 1.206 141 A HN 0.680 nan 8.150 nan 0.000 0.470 142 I N 2.174 122.782 120.570 0.064 0.000 2.325 142 I HA 0.504 4.674 4.170 0.000 0.000 0.291 142 I C 0.577 176.791 176.117 0.162 0.000 1.019 142 I CA 0.299 61.654 61.300 0.092 0.000 1.302 142 I CB 1.369 39.376 38.000 0.011 0.000 1.401 142 I HN 0.764 nan 8.210 nan 0.000 0.485 143 A N 7.906 130.898 122.820 0.286 0.000 2.566 143 A HA 0.771 5.091 4.320 0.000 0.000 0.292 143 A C -2.784 174.965 177.584 0.275 0.000 1.112 143 A CA -1.808 50.373 52.037 0.238 0.000 0.707 143 A CB 1.388 20.420 19.000 0.052 0.000 1.302 143 A HN 0.371 nan 8.150 nan 0.000 0.409 144 P HA 0.032 nan 4.420 nan 0.000 0.263 144 P C -0.356 176.875 177.300 -0.114 0.000 1.175 144 P CA 0.307 63.125 63.100 -0.471 0.000 0.761 144 P CB 0.260 31.361 31.700 -0.999 0.000 0.794 145 L N 3.766 124.932 121.223 -0.095 0.000 2.530 145 L HA 0.241 4.581 4.340 0.000 0.000 0.273 145 L C 1.311 178.212 176.870 0.051 0.000 1.141 145 L CA 1.249 56.092 54.840 0.004 0.000 0.905 145 L CB -0.945 41.039 42.059 -0.124 0.000 1.202 145 L HN 0.788 nan 8.230 nan 0.000 0.473 146 G N 1.690 110.595 108.800 0.175 0.000 2.201 146 G HA2 -0.318 3.642 3.960 0.000 0.000 0.212 146 G HA3 -0.318 3.642 3.960 0.000 0.000 0.212 146 G C 0.927 175.887 174.900 0.100 0.000 0.994 146 G CA 0.446 45.628 45.100 0.138 0.000 0.644 146 G HN 0.781 nan 8.290 nan 0.000 0.508 147 S N 0.269 115.992 115.700 0.039 0.000 2.436 147 S HA 0.260 4.730 4.470 0.000 0.000 0.228 147 S C 2.406 176.942 174.600 -0.107 0.000 1.014 147 S CA 1.519 59.711 58.200 -0.013 0.000 0.950 147 S CB -0.371 62.785 63.200 -0.073 0.000 0.784 147 S HN 1.454 nan 8.310 nan 0.000 0.504 148 G N 1.486 109.956 108.800 -0.549 0.000 2.408 148 G HA2 -0.081 3.880 3.960 0.000 0.000 0.217 148 G HA3 -0.081 3.880 3.960 0.000 0.000 0.217 148 G C 1.274 176.128 174.900 -0.076 0.000 1.150 148 G CA 0.686 45.264 45.100 -0.869 0.000 0.776 148 G HN 0.598 nan 8.290 nan 0.000 0.542 149 E N 0.762 121.020 120.200 0.097 0.000 2.338 149 E HA 0.160 4.510 4.350 0.000 0.000 0.197 149 E C 2.526 179.182 176.600 0.095 0.000 1.007 149 E CA 0.664 57.164 56.400 0.166 0.000 0.849 149 E CB -0.200 29.604 29.700 0.173 0.000 0.774 149 E HN 0.388 nan 8.360 nan 0.000 0.506 150 A N -0.237 122.619 122.820 0.060 0.000 2.121 150 A HA -0.122 4.198 4.320 0.000 0.000 0.218 150 A C 0.751 178.189 177.584 -0.242 0.000 1.154 150 A CA 0.916 52.905 52.037 -0.080 0.000 0.679 150 A CB -0.250 18.676 19.000 -0.122 0.000 0.795 150 A HN 0.318 nan 8.150 nan 0.000 0.458 151 Y N -1.439 118.889 120.300 0.047 0.000 2.706 151 Y HA 0.413 4.964 4.550 0.000 0.000 0.255 151 Y C 1.446 177.442 175.900 0.159 0.000 1.163 151 Y CA -0.073 58.096 58.100 0.115 0.000 1.174 151 Y CB 0.370 38.925 38.460 0.158 0.000 1.200 151 Y HN 0.344 nan 8.280 nan 0.000 0.544 152 G N -0.045 108.859 108.800 0.173 0.000 2.147 152 G HA2 -0.310 3.651 3.960 0.000 0.000 0.244 152 G HA3 -0.310 3.651 3.960 0.000 0.000 0.244 152 G C -0.191 174.605 174.900 -0.173 0.000 1.005 152 G CA -0.073 45.019 45.100 -0.013 0.000 0.713 152 G HN 0.283 nan 8.290 nan 0.000 0.515 153 F N 0.236 120.230 119.950 0.074 0.000 2.497 153 F HA 0.723 5.250 4.527 0.000 0.000 0.331 153 F C 0.867 176.822 175.800 0.258 0.000 1.060 153 F CA -0.346 57.731 58.000 0.130 0.000 0.989 153 F CB 1.932 40.984 39.000 0.086 0.000 1.245 153 F HN 0.009 nan 8.300 nan 0.000 0.486 154 T N 1.853 116.678 114.554 0.451 0.000 2.863 154 T HA 0.405 4.756 4.350 0.000 0.000 0.285 154 T C -2.832 171.964 174.700 0.160 0.000 1.009 154 T CA -1.739 60.534 62.100 0.289 0.000 0.989 154 T CB 1.730 70.680 68.868 0.137 0.000 1.004 154 T HN 0.167 nan 8.240 nan 0.000 0.455 155 P HA 0.347 nan 4.420 nan 0.000 0.275 155 P C 0.340 177.560 177.300 -0.132 0.000 1.227 155 P CA -0.367 62.513 63.100 -0.368 0.000 0.781 155 P CB 0.933 32.367 31.700 -0.443 0.000 0.906 156 I N 0.209 120.714 120.570 -0.109 0.000 2.716 156 I HA 0.027 4.197 4.170 0.000 0.000 0.259 156 I C 0.685 176.785 176.117 -0.029 0.000 1.172 156 I CA 1.422 62.700 61.300 -0.036 0.000 1.478 156 I CB -0.013 37.977 38.000 -0.016 0.000 1.104 156 I HN 0.356 nan 8.210 nan 0.000 0.439 157 D N -0.536 119.823 120.400 -0.068 0.000 2.706 157 D HA 0.312 4.952 4.640 0.000 0.000 0.225 157 D C -0.965 175.285 176.300 -0.084 0.000 1.241 157 D CA -0.231 53.761 54.000 -0.013 0.000 0.784 157 D CB 1.656 42.513 40.800 0.095 0.000 1.521 157 D HN 0.000 nan 8.370 nan 0.000 0.461 158 T N -0.703 113.832 114.554 -0.031 0.000 2.865 158 T HA 0.456 4.806 4.350 0.000 0.000 0.294 158 T C -0.185 174.534 174.700 0.032 0.000 1.119 158 T CA -0.679 61.378 62.100 -0.071 0.000 1.007 158 T CB 1.375 70.215 68.868 -0.046 0.000 1.225 158 T HN 0.560 nan 8.240 nan 0.000 0.515 159 H N 0.226 119.287 119.070 -0.014 0.000 2.770 159 H HA -0.119 4.437 4.556 0.000 0.000 0.309 159 H C 0.871 176.192 175.328 -0.012 0.000 1.206 159 H CA 0.917 56.971 56.048 0.009 0.000 1.147 159 H CB -1.202 28.569 29.762 0.014 0.000 1.422 159 H HN 0.788 nan 8.280 nan 0.000 0.420 160 I N -1.219 119.317 120.570 -0.057 0.000 3.735 160 I HA 0.066 4.236 4.170 0.000 0.000 0.310 160 I C 0.231 176.282 176.117 -0.110 0.000 1.270 160 I CA -0.203 60.935 61.300 -0.269 0.000 1.207 160 I CB 0.126 37.580 38.000 -0.910 0.000 1.013 160 I HN -0.089 nan 8.210 nan 0.000 0.452 161 E N 1.938 122.196 120.200 0.096 0.000 2.415 161 E HA -0.003 4.347 4.350 0.000 0.000 0.262 161 E C 0.398 177.029 176.600 0.051 0.000 1.038 161 E CA -0.109 56.395 56.400 0.173 0.000 0.921 161 E CB 0.212 30.106 29.700 0.324 0.000 0.950 161 E HN 0.215 nan 8.360 nan 0.000 0.438 162 D N 0.654 121.038 120.400 -0.026 0.000 2.269 162 D HA -0.097 4.543 4.640 0.000 0.000 0.208 162 D C -0.078 175.933 176.300 -0.482 0.000 0.963 162 D CA 1.211 55.061 54.000 -0.251 0.000 0.864 162 D CB -0.106 40.462 40.800 -0.386 0.000 0.936 162 D HN 0.400 nan 8.370 nan 0.000 0.505 163 Y N -0.559 119.787 120.300 0.076 0.000 2.485 163 Y HA 0.290 4.840 4.550 0.000 0.000 0.345 163 Y C -1.502 174.408 175.900 0.017 0.000 0.998 163 Y CA -2.053 56.075 58.100 0.047 0.000 1.059 163 Y CB 1.887 40.380 38.460 0.055 0.000 1.234 163 Y HN -0.259 nan 8.280 nan 0.000 0.461 164 P HA 0.059 nan 4.420 nan 0.000 0.245 164 P C -0.243 176.894 177.300 -0.272 0.000 1.199 164 P CA 1.055 64.061 63.100 -0.156 0.000 0.807 164 P CB 0.595 32.078 31.700 -0.361 0.000 1.002 165 H N -0.491 118.662 119.070 0.138 0.000 2.534 165 H HA 0.286 4.842 4.556 0.000 0.000 0.250 165 H C -0.165 175.202 175.328 0.065 0.000 1.256 165 H CA -0.578 55.521 56.048 0.085 0.000 1.000 165 H CB -0.258 29.541 29.762 0.061 0.000 1.801 165 H HN -0.064 nan 8.280 nan 0.000 0.569 166 N N 1.241 120.033 118.700 0.153 0.000 2.419 166 N HA 0.203 4.943 4.740 0.000 0.000 0.264 166 N C -1.173 174.359 175.510 0.036 0.000 1.031 166 N CA -0.257 52.847 53.050 0.090 0.000 0.951 166 N CB 0.962 39.517 38.487 0.114 0.000 1.101 166 N HN 0.055 nan 8.380 nan 0.000 0.488 167 V N 2.637 122.555 119.914 0.006 0.000 2.525 167 V HA 0.354 4.474 4.120 0.000 0.000 0.299 167 V C -0.156 175.897 176.094 -0.067 0.000 1.034 167 V CA -0.790 61.502 62.300 -0.015 0.000 0.863 167 V CB 1.783 33.619 31.823 0.021 0.000 0.999 167 V HN 0.617 nan 8.190 nan 0.000 0.423 168 T N 5.315 119.810 114.554 -0.100 0.000 2.767 168 T HA 0.425 4.775 4.350 0.000 0.000 0.288 168 T C -0.009 174.591 174.700 -0.167 0.000 0.963 168 T CA -0.251 61.734 62.100 -0.192 0.000 1.019 168 T CB 0.764 69.459 68.868 -0.289 0.000 0.923 168 T HN 0.599 nan 8.240 nan 0.000 0.468 169 R N 2.701 123.032 120.500 -0.282 0.000 2.312 169 R HA 0.544 4.884 4.340 0.000 0.000 0.311 169 R C -1.243 174.813 176.300 -0.406 0.000 1.004 169 R CA -0.421 55.544 56.100 -0.224 0.000 0.902 169 R CB 0.496 30.654 30.300 -0.236 0.000 1.073 169 R HN 0.481 nan 8.270 nan 0.000 0.457 170 F N 3.449 123.287 119.950 -0.187 0.000 2.538 170 F HA 0.448 4.975 4.527 0.000 0.000 0.325 170 F C -0.051 175.620 175.800 -0.214 0.000 1.066 170 F CA -0.941 56.961 58.000 -0.163 0.000 0.946 170 F CB 1.516 40.450 39.000 -0.110 0.000 1.199 170 F HN 0.149 nan 8.300 nan 0.000 0.473 171 L N 2.364 123.591 121.223 0.008 0.000 2.322 171 L HA 0.565 4.906 4.340 0.000 0.000 0.279 171 L C -0.831 176.025 176.870 -0.022 0.000 1.036 171 L CA -1.149 53.635 54.840 -0.092 0.000 0.807 171 L CB 1.792 43.788 42.059 -0.105 0.000 1.226 171 L HN 0.256 nan 8.230 nan 0.000 0.433 172 V N 4.359 124.219 119.914 -0.089 0.000 2.364 172 V HA 0.349 4.469 4.120 0.000 0.000 0.272 172 V C 0.187 176.309 176.094 0.047 0.000 1.036 172 V CA -0.356 61.954 62.300 0.017 0.000 0.880 172 V CB 1.152 33.008 31.823 0.054 0.000 0.991 172 V HN 0.529 nan 8.190 nan 0.000 0.460 173 I N 2.317 122.937 120.570 0.084 0.000 2.648 173 I HA 0.784 4.954 4.170 0.000 0.000 0.304 173 I C -0.495 175.740 176.117 0.196 0.000 1.009 173 I CA -0.802 60.575 61.300 0.128 0.000 1.114 173 I CB 2.050 40.102 38.000 0.086 0.000 1.293 173 I HN 0.417 nan 8.210 nan 0.000 0.449 174 K N 2.109 122.687 120.400 0.297 0.000 2.512 174 K HA 0.272 4.592 4.320 0.000 0.000 0.263 174 K C -0.040 176.766 176.600 0.343 0.000 0.966 174 K CA -0.767 55.708 56.287 0.314 0.000 0.851 174 K CB 1.877 34.632 32.500 0.426 0.000 1.395 174 K HN 0.829 nan 8.250 nan 0.000 0.440 175 N N 1.523 120.379 118.700 0.259 0.000 2.521 175 N HA -0.124 4.616 4.740 0.000 0.000 0.188 175 N C -0.213 175.478 175.510 0.301 0.000 1.146 175 N CA 0.391 53.623 53.050 0.303 0.000 0.893 175 N CB 0.182 38.773 38.487 0.173 0.000 0.975 175 N HN 0.523 nan 8.380 nan 0.000 0.451 176 Q N 0.353 120.262 119.800 0.182 0.000 2.282 176 Q HA 0.161 4.502 4.340 0.000 0.000 0.260 176 Q C -0.681 175.074 176.000 -0.409 0.000 0.964 176 Q CA -0.675 55.053 55.803 -0.124 0.000 0.880 176 Q CB 1.067 29.753 28.738 -0.086 0.000 1.286 176 Q HN 0.432 nan 8.270 nan 0.000 0.445 177 Q N 2.048 121.251 119.800 -0.996 0.000 2.237 177 Q HA 0.209 4.549 4.340 0.000 0.000 0.252 177 Q C -0.613 174.668 176.000 -1.198 0.000 0.877 177 Q CA -0.159 54.794 55.803 -1.415 0.000 1.011 177 Q CB 0.422 28.157 28.738 -1.672 0.000 1.118 177 Q HN 0.555 nan 8.270 nan 0.000 0.458 178 Q N 0.949 120.291 119.800 -0.764 0.000 2.333 178 Q HA 0.462 4.803 4.340 0.000 0.000 0.268 178 Q C -1.475 174.343 176.000 -0.304 0.000 1.007 178 Q CA -0.508 54.952 55.803 -0.573 0.000 0.810 178 Q CB 1.047 29.607 28.738 -0.296 0.000 1.264 178 Q HN 0.272 nan 8.270 nan 0.000 0.452 179 F N 0.786 120.823 119.950 0.144 0.000 2.457 179 F HA 0.289 4.816 4.527 0.000 0.000 0.330 179 F C 0.643 176.513 175.800 0.118 0.000 1.069 179 F CA -1.109 57.017 58.000 0.209 0.000 1.009 179 F CB 0.906 39.997 39.000 0.151 0.000 1.276 179 F HN 0.553 nan 8.300 nan 0.000 0.492 180 D N 0.485 121.101 120.400 0.361 0.000 2.478 180 D HA -0.053 4.587 4.640 0.000 0.000 0.234 180 D C 0.064 176.466 176.300 0.171 0.000 1.154 180 D CA 0.490 54.611 54.000 0.202 0.000 0.874 180 D CB 0.648 41.561 40.800 0.188 0.000 1.198 180 D HN 0.332 nan 8.370 nan 0.000 0.455 181 Q N 1.464 121.330 119.800 0.109 0.000 2.141 181 Q HA 0.212 4.552 4.340 0.000 0.000 0.248 181 Q C -0.989 175.047 176.000 0.061 0.000 0.834 181 Q CA -0.130 55.726 55.803 0.089 0.000 1.096 181 Q CB 0.143 28.932 28.738 0.086 0.000 1.189 181 Q HN 0.442 nan 8.270 nan 0.000 0.471 182 N N -0.085 118.649 118.700 0.056 0.000 2.458 182 N HA 0.240 4.980 4.740 0.000 0.000 0.274 182 N C -0.380 175.153 175.510 0.038 0.000 1.242 182 N CA 0.006 53.081 53.050 0.042 0.000 0.904 182 N CB 0.781 39.289 38.487 0.036 0.000 1.206 182 N HN 0.128 nan 8.380 nan 0.000 0.510 183 A N 0.807 123.650 122.820 0.038 0.000 2.565 183 A HA 0.137 4.457 4.320 0.000 0.000 0.237 183 A C 1.388 178.959 177.584 -0.022 0.000 1.053 183 A CA 0.548 52.590 52.037 0.007 0.000 0.755 183 A CB 0.124 19.105 19.000 -0.032 0.000 0.980 183 A HN 0.378 nan 8.150 nan 0.000 0.506 184 T N -1.368 113.165 114.554 -0.034 0.000 3.040 184 T HA 0.409 4.759 4.350 0.000 0.000 0.266 184 T C 0.254 174.911 174.700 -0.071 0.000 1.005 184 T CA 0.524 62.606 62.100 -0.031 0.000 0.906 184 T CB -0.565 68.304 68.868 0.002 0.000 1.082 184 T HN 1.526 nan 8.240 nan 0.000 0.531 185 S N 0.925 116.521 115.700 -0.173 0.000 2.546 185 S HA 0.807 5.277 4.470 0.000 0.000 0.272 185 S C -1.367 172.951 174.600 -0.470 0.000 1.140 185 S CA -0.874 57.169 58.200 -0.261 0.000 0.920 185 S CB 1.937 64.992 63.200 -0.242 0.000 1.083 185 S HN 0.083 nan 8.310 nan 0.000 0.476 189 L N 4.657 125.938 121.223 0.096 0.000 2.276 189 L HA 0.685 5.025 4.340 0.000 0.000 0.286 189 L C -1.066 175.780 176.870 -0.040 0.000 1.061 189 L CA -0.452 54.290 54.840 -0.163 0.000 0.807 189 L CB 0.893 42.829 42.059 -0.205 0.000 1.177 189 L HN 0.603 nan 8.230 nan 0.000 0.429 190 I N 4.064 124.586 120.570 -0.080 0.000 2.468 190 I HA 0.253 4.423 4.170 0.000 0.000 0.285 190 I C -0.689 175.484 176.117 0.093 0.000 1.039 190 I CA -0.251 61.078 61.300 0.048 0.000 1.074 190 I CB 2.149 40.163 38.000 0.023 0.000 1.228 190 I HN 0.456 nan 8.210 nan 0.000 0.436 191 T N 6.738 121.383 114.554 0.153 0.000 2.809 191 T HA 0.441 4.791 4.350 0.000 0.000 0.284 191 T C -2.512 172.312 174.700 0.206 0.000 0.992 191 T CA -1.405 60.747 62.100 0.086 0.000 0.957 191 T CB 1.734 70.588 68.868 -0.023 0.000 0.942 191 T HN 0.220 nan 8.240 nan 0.000 0.439 195 D N 1.328 121.777 120.400 0.081 0.000 2.390 195 D HA 0.337 4.977 4.640 0.000 0.000 0.249 195 D C -0.670 175.669 176.300 0.066 0.000 1.144 195 D CA 0.314 54.356 54.000 0.070 0.000 0.880 195 D CB 0.580 41.419 40.800 0.065 0.000 1.182 195 D HN 0.357 nan 8.370 nan 0.000 0.451 196 K N 2.642 123.081 120.400 0.065 0.000 2.527 196 K HA 0.446 4.766 4.320 0.000 0.000 0.260 196 K C -2.496 174.145 176.600 0.068 0.000 0.937 196 K CA -1.601 54.714 56.287 0.047 0.000 0.826 196 K CB 1.971 34.485 32.500 0.023 0.000 1.359 196 K HN 0.207 nan 8.250 nan 0.000 0.434 197 P HA 0.047 nan 4.420 nan 0.000 0.269 197 P C 0.085 177.422 177.300 0.061 0.000 1.217 197 P CA 0.271 63.402 63.100 0.053 0.000 0.783 197 P CB 0.419 32.139 31.700 0.034 0.000 0.898 198 G N 1.043 109.876 108.800 0.055 0.000 2.356 198 G HA2 -0.285 3.675 3.960 0.000 0.000 0.296 198 G HA3 -0.285 3.675 3.960 0.000 0.000 0.296 198 G C 0.677 175.625 174.900 0.081 0.000 1.022 198 G CA 0.394 45.521 45.100 0.044 0.000 0.961 198 G HN 0.466 nan 8.290 nan 0.000 0.510 199 L N -0.934 120.376 121.223 0.146 0.000 2.027 199 L HA 0.011 4.351 4.340 0.000 0.000 0.206 199 L C 2.963 179.899 176.870 0.110 0.000 1.074 199 L CA 1.352 56.374 54.840 0.304 0.000 0.745 199 L CB -0.399 41.947 42.059 0.478 0.000 0.898 199 L HN 0.435 nan 8.230 nan 0.000 0.433 200 L N -0.232 120.868 121.223 -0.205 0.000 2.017 200 L HA -0.220 4.121 4.340 0.000 0.000 0.208 200 L C 2.794 179.467 176.870 -0.327 0.000 1.073 200 L CA 1.649 56.117 54.840 -0.619 0.000 0.745 200 L CB -0.436 41.219 42.059 -0.673 0.000 0.894 200 L HN 0.289 nan 8.230 nan 0.000 0.432 201 A N -0.690 122.027 122.820 -0.172 0.000 1.892 201 A HA -0.272 4.048 4.320 0.000 0.000 0.218 201 A C 2.378 179.923 177.584 -0.065 0.000 1.188 201 A CA 2.191 54.167 52.037 -0.102 0.000 0.631 201 A CB -0.931 18.034 19.000 -0.058 0.000 0.822 201 A HN 0.524 nan 8.150 nan 0.000 0.447 202 S N -0.752 114.942 115.700 -0.011 0.000 2.393 202 S HA -0.232 4.238 4.470 0.000 0.000 0.235 202 S C 1.931 176.506 174.600 -0.042 0.000 1.061 202 S CA 1.894 60.117 58.200 0.039 0.000 1.129 202 S CB -0.690 62.642 63.200 0.219 0.000 1.011 202 S HN 0.398 nan 8.310 nan 0.000 0.436 203 V N 1.948 121.762 119.914 -0.167 0.000 2.261 203 V HA -0.171 3.950 4.120 0.000 0.000 0.246 203 V C 2.199 178.279 176.094 -0.023 0.000 1.047 203 V CA 1.812 63.976 62.300 -0.228 0.000 1.015 203 V CB -0.805 30.780 31.823 -0.395 0.000 0.642 203 V HN 0.426 nan 8.190 nan 0.000 0.446 204 L N 0.159 121.333 121.223 -0.081 0.000 2.046 204 L HA -0.154 4.186 4.340 0.000 0.000 0.208 204 L C 2.493 179.380 176.870 0.029 0.000 1.077 204 L CA 1.498 56.325 54.840 -0.021 0.000 0.747 204 L CB -0.929 41.072 42.059 -0.096 0.000 0.896 204 L HN 0.364 nan 8.230 nan 0.000 0.432 205 N N -0.203 118.490 118.700 -0.012 0.000 2.104 205 N HA -0.151 4.589 4.740 0.000 0.000 0.190 205 N C 1.859 177.367 175.510 -0.003 0.000 1.024 205 N CA 1.914 54.957 53.050 -0.011 0.000 0.853 205 N CB -0.593 37.879 38.487 -0.024 0.000 1.008 205 N HN 0.310 nan 8.380 nan 0.000 0.424 206 T N 0.662 115.213 114.554 -0.005 0.000 2.720 206 T HA -0.068 4.283 4.350 0.000 0.000 0.268 206 T C 1.753 176.453 174.700 -0.000 0.000 1.037 206 T CA 0.951 63.029 62.100 -0.036 0.000 1.144 206 T CB -0.370 68.428 68.868 -0.116 0.000 0.864 206 T HN 0.147 nan 8.240 nan 0.000 0.444 207 F N 1.504 121.452 119.950 -0.003 0.000 2.163 207 F HA 0.086 4.614 4.527 0.001 0.000 0.297 207 F C 2.686 178.519 175.800 0.055 0.000 1.094 207 F CA 0.736 58.759 58.000 0.038 0.000 1.290 207 F CB -0.772 38.213 39.000 -0.025 0.000 1.017 207 F HN 0.100 nan 8.300 nan 0.000 0.483 208 A N 0.536 123.460 122.820 0.174 0.000 1.903 208 A HA -0.250 4.070 4.320 0.000 0.000 0.219 208 A C 2.222 179.800 177.584 -0.011 0.000 1.191 208 A CA 1.857 53.933 52.037 0.065 0.000 0.638 208 A CB -1.329 17.683 19.000 0.020 0.000 0.823 208 A HN 0.413 nan 8.150 nan 0.000 0.451 209 L N -2.569 118.596 121.223 -0.096 0.000 2.123 209 L HA -0.254 4.086 4.340 0.000 0.000 0.217 209 L C 1.615 178.210 176.870 -0.457 0.000 1.081 209 L CA 1.570 56.219 54.840 -0.318 0.000 0.772 209 L CB -0.362 41.395 42.059 -0.504 0.000 0.890 209 L HN 0.496 nan 8.230 nan 0.000 0.437 210 F N -1.255 118.681 119.950 -0.023 0.000 2.654 210 F HA 0.194 4.721 4.527 0.000 0.000 0.303 210 F C 0.892 176.698 175.800 0.011 0.000 1.099 210 F CA -0.469 57.520 58.000 -0.019 0.000 1.270 210 F CB -0.474 38.498 39.000 -0.047 0.000 1.024 210 F HN 0.006 nan 8.300 nan 0.000 0.548 211 N N 1.284 120.055 118.700 0.119 0.000 2.727 211 N HA -0.251 4.489 4.740 0.000 0.000 0.249 211 N C -0.383 175.200 175.510 0.121 0.000 1.048 211 N CA 0.444 53.548 53.050 0.091 0.000 0.714 211 N CB -1.022 37.499 38.487 0.056 0.000 0.959 211 N HN 0.416 nan 8.380 nan 0.000 0.544 212 I N -0.770 119.908 120.570 0.180 0.000 2.321 212 I HA 0.366 4.536 4.170 0.000 0.000 0.291 212 I C 0.156 176.354 176.117 0.135 0.000 0.998 212 I CA -0.709 60.701 61.300 0.183 0.000 1.227 212 I CB 0.962 39.123 38.000 0.269 0.000 1.368 212 I HN 0.055 nan 8.210 nan 0.000 0.466 213 N N 6.255 124.996 118.700 0.069 0.000 2.492 213 N HA 0.287 5.027 4.740 0.000 0.000 0.260 213 N C -1.177 174.310 175.510 -0.037 0.000 1.215 213 N CA 0.035 53.095 53.050 0.018 0.000 0.923 213 N CB 0.571 39.066 38.487 0.014 0.000 1.092 213 N HN 0.661 nan 8.380 nan 0.000 0.448 214 L N 2.347 123.519 121.223 -0.085 0.000 2.265 214 L HA 0.264 4.604 4.340 0.000 0.000 0.289 214 L C 1.179 178.023 176.870 -0.044 0.000 1.033 214 L CA -0.482 54.273 54.840 -0.142 0.000 0.814 214 L CB 1.426 43.335 42.059 -0.250 0.000 1.203 214 L HN 0.712 nan 8.230 nan 0.000 0.423 215 S N 1.393 117.099 115.700 0.009 0.000 2.501 215 S HA 0.005 4.475 4.470 0.000 0.000 0.220 215 S C -0.181 174.523 174.600 0.173 0.000 0.997 215 S CA -0.253 57.987 58.200 0.067 0.000 0.919 215 S CB 0.068 63.304 63.200 0.059 0.000 0.778 215 S HN 0.643 nan 8.310 nan 0.000 0.523 216 W N 0.997 122.259 121.300 -0.062 0.000 3.405 216 W HA 0.656 5.316 4.660 0.000 0.000 0.329 216 W C -1.991 174.507 176.519 -0.036 0.000 1.142 216 W CA -1.727 55.594 57.345 -0.039 0.000 1.235 216 W CB 1.214 30.664 29.460 -0.017 0.000 1.341 216 W HN 0.158 nan 8.180 nan 0.000 0.481 217 I N 5.000 125.278 120.570 -0.487 0.000 2.466 217 I HA 0.649 4.819 4.170 0.000 0.000 0.289 217 I C -1.314 174.362 176.117 -0.734 0.000 1.026 217 I CA -0.448 60.481 61.300 -0.618 0.000 1.078 217 I CB 1.917 39.721 38.000 -0.327 0.000 1.249 217 I HN 0.408 nan 8.210 nan 0.000 0.429 218 E N 4.853 124.583 120.200 -0.782 0.000 2.288 218 E HA 0.616 4.966 4.350 0.000 0.000 0.268 218 E C -1.318 175.298 176.600 0.027 0.000 0.885 218 E CA -0.520 55.611 56.400 -0.448 0.000 0.767 218 E CB 2.167 31.462 29.700 -0.674 0.000 1.220 218 E HN 0.717 nan 8.360 nan 0.000 0.427 219 S N 3.433 119.209 115.700 0.126 0.000 2.568 219 S HA 0.809 5.279 4.470 0.000 0.000 0.302 219 S C -0.460 174.295 174.600 0.258 0.000 1.082 219 S CA -1.015 57.362 58.200 0.296 0.000 1.009 219 S CB 1.689 65.065 63.200 0.293 0.000 1.069 219 S HN 0.413 nan 8.310 nan 0.000 0.500 220 R N 1.022 121.725 120.500 0.338 0.000 2.725 220 R HA 0.571 4.911 4.340 0.000 0.000 0.277 220 R C -3.086 173.349 176.300 0.225 0.000 0.987 220 R CA -2.151 54.112 56.100 0.271 0.000 0.901 220 R CB 2.366 32.850 30.300 0.307 0.000 1.207 220 R HN 0.554 nan 8.270 nan 0.000 0.463 221 P HA 0.118 nan 4.420 nan 0.000 0.275 221 P C 0.806 178.013 177.300 -0.155 0.000 1.228 221 P CA -0.367 62.609 63.100 -0.208 0.000 0.786 221 P CB 1.045 32.630 31.700 -0.192 0.000 0.927 222 L N 1.675 122.756 121.223 -0.237 0.000 1.989 222 L HA -0.225 4.115 4.340 0.000 0.000 0.211 222 L C 2.093 178.901 176.870 -0.102 0.000 1.071 222 L CA 2.136 56.889 54.840 -0.146 0.000 0.749 222 L CB -0.587 41.376 42.059 -0.160 0.000 0.890 222 L HN 0.691 nan 8.230 nan 0.000 0.431 223 K N -1.906 118.423 120.400 -0.120 0.000 3.448 223 K HA -0.233 4.087 4.320 0.000 0.000 0.292 223 K C 1.325 177.887 176.600 -0.064 0.000 0.847 223 K CA 1.216 57.456 56.287 -0.078 0.000 1.278 223 K CB -1.474 30.997 32.500 -0.048 0.000 1.266 223 K HN 0.483 nan 8.250 nan 0.000 0.523 224 T N -0.769 113.746 114.554 -0.066 0.000 3.043 224 T HA 0.002 4.352 4.350 0.000 0.000 0.263 224 T C 0.589 175.252 174.700 -0.062 0.000 1.094 224 T CA 0.764 62.831 62.100 -0.055 0.000 1.127 224 T CB -0.117 68.721 68.868 -0.050 0.000 0.905 224 T HN 0.500 nan 8.240 nan 0.000 0.490 225 Q N 0.406 120.156 119.800 -0.083 0.000 2.345 225 Q HA 0.639 4.979 4.340 0.000 0.000 0.275 225 Q C -1.634 174.301 176.000 -0.107 0.000 1.063 225 Q CA -1.382 54.372 55.803 -0.083 0.000 0.819 225 Q CB 1.425 30.115 28.738 -0.080 0.000 1.356 225 Q HN -0.048 nan 8.270 nan 0.000 0.418 226 L N 1.890 123.061 121.223 -0.086 0.000 2.456 226 L HA 0.510 4.850 4.340 0.000 0.000 0.272 226 L C 0.981 177.786 176.870 -0.109 0.000 1.189 226 L CA 2.384 57.169 54.840 -0.093 0.000 0.846 226 L CB 0.117 42.144 42.059 -0.053 0.000 1.111 226 L HN 0.968 nan 8.230 nan 0.000 0.475 230 R N 0.443 120.726 120.500 -0.361 0.000 2.888 230 R HA 0.872 5.213 4.340 0.000 0.000 0.266 230 R C -2.039 173.871 176.300 -0.650 0.000 1.020 230 R CA -0.820 54.929 56.100 -0.586 0.000 0.963 230 R CB 2.019 32.122 30.300 -0.327 0.000 1.197 230 R HN 0.358 nan 8.270 nan 0.000 0.481 231 F N 0.489 120.374 119.950 -0.108 0.000 2.520 231 F HA 0.522 5.049 4.527 0.000 0.000 0.322 231 F C -0.715 174.905 175.800 -0.300 0.000 1.103 231 F CA -1.143 56.796 58.000 -0.101 0.000 0.926 231 F CB 1.579 40.523 39.000 -0.093 0.000 1.154 231 F HN 0.342 nan 8.300 nan 0.000 0.453 232 F N 1.983 121.921 119.950 -0.020 0.000 2.482 232 F HA 0.757 5.285 4.527 0.001 0.000 0.331 232 F C -0.436 175.130 175.800 -0.389 0.000 1.115 232 F CA -1.118 56.772 58.000 -0.183 0.000 0.955 232 F CB 1.920 40.714 39.000 -0.343 0.000 1.136 232 F HN 0.081 nan 8.300 nan 0.000 0.452 233 V N 2.806 122.720 119.914 -0.001 0.000 2.808 233 V HA 0.371 4.491 4.120 0.000 0.000 0.308 233 V C -1.022 175.153 176.094 0.134 0.000 1.099 233 V CA -0.793 61.467 62.300 -0.067 0.000 0.920 233 V CB 2.129 33.846 31.823 -0.175 0.000 1.014 233 V HN 0.753 nan 8.190 nan 0.000 0.425 234 Q N 2.945 122.844 119.800 0.165 0.000 2.322 234 Q HA 0.804 5.144 4.340 0.000 0.000 0.265 234 Q C -0.752 175.234 176.000 -0.022 0.000 0.985 234 Q CA -0.463 55.416 55.803 0.126 0.000 0.849 234 Q CB 1.864 30.759 28.738 0.260 0.000 1.274 234 Q HN 0.966 nan 8.270 nan 0.000 0.449 235 A N 3.755 126.548 122.820 -0.045 0.000 2.342 235 A HA 0.422 4.742 4.320 0.000 0.000 0.323 235 A C -1.145 176.430 177.584 -0.015 0.000 1.125 235 A CA -0.825 51.188 52.037 -0.040 0.000 0.785 235 A CB 1.002 20.051 19.000 0.082 0.000 1.221 235 A HN 0.822 nan 8.150 nan 0.000 0.463 236 D N 2.133 122.532 120.400 -0.001 0.000 2.470 236 D HA 0.405 5.045 4.640 0.000 0.000 0.226 236 D C -0.177 176.142 176.300 0.032 0.000 1.196 236 D CA 0.888 54.890 54.000 0.004 0.000 0.979 236 D CB 0.596 41.403 40.800 0.010 0.000 1.059 236 D HN 0.415 nan 8.370 nan 0.000 0.515 237 S N 0.186 115.902 115.700 0.027 0.000 2.565 237 S HA 0.648 5.118 4.470 0.000 0.000 0.274 237 S C -1.149 173.463 174.600 0.020 0.000 1.144 237 S CA -0.751 57.477 58.200 0.046 0.000 0.849 237 S CB 1.271 64.529 63.200 0.097 0.000 1.103 237 S HN 0.301 nan 8.310 nan 0.000 0.455 238 A N 1.982 124.815 122.820 0.021 0.000 2.272 238 A HA 0.686 5.006 4.320 0.000 0.000 0.275 238 A C 0.325 177.929 177.584 0.032 0.000 1.096 238 A CA -0.547 51.498 52.037 0.014 0.000 0.822 238 A CB 0.065 19.075 19.000 0.016 0.000 1.088 238 A HN 1.374 nan 8.150 nan 0.000 0.495 239 I N 1.496 122.086 120.570 0.033 0.000 2.372 239 I HA 0.357 4.527 4.170 0.000 0.000 0.298 239 I C 0.352 176.485 176.117 0.027 0.000 1.137 239 I CA 0.332 61.661 61.300 0.049 0.000 1.314 239 I CB -0.331 37.710 38.000 0.069 0.000 1.444 239 I HN 0.714 nan 8.210 nan 0.000 0.541 240 T N 1.249 115.809 114.554 0.010 0.000 2.841 240 T HA 0.397 4.747 4.350 0.000 0.000 0.276 240 T C 1.213 175.881 174.700 -0.054 0.000 1.003 240 T CA 0.056 62.147 62.100 -0.015 0.000 0.995 240 T CB 1.251 70.109 68.868 -0.016 0.000 1.260 240 T HN 0.568 nan 8.240 nan 0.000 0.581 241 T N -1.742 112.770 114.554 -0.069 0.000 2.851 241 T HA -0.015 4.335 4.350 0.000 0.000 0.262 241 T C 1.340 175.913 174.700 -0.211 0.000 1.043 241 T CA 1.114 63.153 62.100 -0.101 0.000 1.140 241 T CB -0.798 68.031 68.868 -0.064 0.000 0.872 241 T HN 0.526 nan 8.240 nan 0.000 0.446 242 D N 1.425 121.677 120.400 -0.248 0.000 2.133 242 D HA -0.065 4.576 4.640 0.000 0.000 0.192 242 D C 1.910 177.835 176.300 -0.625 0.000 1.001 242 D CA 0.766 54.450 54.000 -0.527 0.000 0.844 242 D CB -0.460 40.180 40.800 -0.268 0.000 0.944 242 D HN 0.285 nan 8.370 nan 0.000 0.447 243 I N 1.097 121.479 120.570 -0.314 0.000 2.226 243 I HA -0.223 3.947 4.170 0.000 0.000 0.245 243 I C 2.141 178.083 176.117 -0.292 0.000 1.100 243 I CA 1.331 62.480 61.300 -0.252 0.000 1.374 243 I CB -0.133 37.853 38.000 -0.022 0.000 1.057 243 I HN -0.034 nan 8.210 nan 0.000 0.413 244 K N -0.061 120.208 120.400 -0.217 0.000 2.148 244 K HA -0.189 4.131 4.320 0.000 0.000 0.204 244 K C 2.122 178.582 176.600 -0.234 0.000 1.050 244 K CA 1.072 57.255 56.287 -0.173 0.000 0.942 244 K CB -0.180 32.260 32.500 -0.100 0.000 0.724 244 K HN 0.285 nan 8.250 nan 0.000 0.446 245 K N 0.834 121.021 120.400 -0.356 0.000 2.057 245 K HA -0.135 4.185 4.320 0.000 0.000 0.207 245 K C 2.202 178.587 176.600 -0.357 0.000 1.049 245 K CA 1.473 57.531 56.287 -0.383 0.000 0.931 245 K CB -0.173 31.944 32.500 -0.639 0.000 0.714 245 K HN 0.113 nan 8.250 nan 0.000 0.440 246 V N -0.474 119.127 119.914 -0.523 0.000 2.453 246 V HA -0.138 3.982 4.120 0.000 0.000 0.247 246 V C 1.792 177.645 176.094 -0.402 0.000 1.048 246 V CA 1.294 63.311 62.300 -0.471 0.000 1.049 246 V CB -0.369 30.965 31.823 -0.815 0.000 0.672 246 V HN 0.206 nan 8.190 nan 0.000 0.457 247 I N 1.424 121.764 120.570 -0.383 0.000 2.179 247 I HA -0.156 4.014 4.170 0.000 0.000 0.242 247 I C 2.992 179.025 176.117 -0.139 0.000 1.088 247 I CA 1.811 62.952 61.300 -0.265 0.000 1.357 247 I CB -0.744 37.124 38.000 -0.220 0.000 1.051 247 I HN 0.409 nan 8.210 nan 0.000 0.409 248 A N 1.008 123.756 122.820 -0.121 0.000 1.902 248 A HA -0.178 4.142 4.320 0.000 0.000 0.217 248 A C 2.321 179.888 177.584 -0.028 0.000 1.181 248 A CA 1.564 53.567 52.037 -0.057 0.000 0.623 248 A CB -0.852 18.116 19.000 -0.053 0.000 0.818 248 A HN 0.392 nan 8.150 nan 0.000 0.443 249 I N -0.360 120.185 120.570 -0.041 0.000 2.179 249 I HA -0.271 3.900 4.170 0.000 0.000 0.242 249 I C 2.411 178.550 176.117 0.036 0.000 1.088 249 I CA 1.213 62.513 61.300 0.001 0.000 1.357 249 I CB -0.460 37.546 38.000 0.009 0.000 1.051 249 I HN 0.299 nan 8.210 nan 0.000 0.409 250 L N 0.414 121.636 121.223 -0.002 0.000 2.046 250 L HA -0.222 4.118 4.340 0.000 0.000 0.208 250 L C 2.556 179.567 176.870 0.236 0.000 1.077 250 L CA 1.581 56.489 54.840 0.113 0.000 0.747 250 L CB -0.654 41.353 42.059 -0.085 0.000 0.896 250 L HN 0.280 nan 8.230 nan 0.000 0.432 251 E N -0.460 119.804 120.200 0.107 0.000 2.077 251 E HA -0.181 4.169 4.350 0.000 0.000 0.193 251 E C 2.089 178.737 176.600 0.080 0.000 0.989 251 E CA 1.742 58.200 56.400 0.098 0.000 0.800 251 E CB -0.198 29.532 29.700 0.051 0.000 0.746 251 E HN 0.461 nan 8.360 nan 0.000 0.452 252 T N 1.589 116.179 114.554 0.061 0.000 2.699 252 T HA -0.144 4.207 4.350 0.000 0.000 0.268 252 T C 1.436 176.167 174.700 0.052 0.000 1.036 252 T CA 0.787 62.914 62.100 0.045 0.000 1.147 252 T CB -0.098 68.790 68.868 0.034 0.000 0.862 252 T HN -0.005 nan 8.240 nan 0.000 0.446 253 L N 1.161 122.443 121.223 0.098 0.000 2.675 253 L HA 0.141 4.481 4.340 0.000 0.000 0.238 253 L C 0.381 177.219 176.870 -0.054 0.000 1.155 253 L CA 0.723 55.612 54.840 0.082 0.000 0.881 253 L CB -1.635 40.574 42.059 0.250 0.000 1.008 253 L HN 0.303 nan 8.230 nan 0.000 0.443 254 D N -2.052 118.342 120.400 -0.010 0.000 2.835 254 D HA -0.249 4.391 4.640 0.000 0.000 0.230 254 D C -0.377 175.818 176.300 -0.176 0.000 1.130 254 D CA 0.564 54.526 54.000 -0.063 0.000 0.738 254 D CB -1.220 39.548 40.800 -0.053 0.000 1.090 254 D HN 0.122 nan 8.370 nan 0.000 0.433 255 F N 0.636 120.612 119.950 0.044 0.000 2.422 255 F HA 0.368 4.895 4.527 0.000 0.000 0.333 255 F C 1.056 176.868 175.800 0.020 0.000 1.095 255 F CA -0.854 57.170 58.000 0.040 0.000 1.038 255 F CB 1.121 40.154 39.000 0.055 0.000 1.156 255 F HN -0.238 nan 8.300 nan 0.000 0.483 256 K N 1.312 121.827 120.400 0.192 0.000 2.174 256 K HA 0.733 5.053 4.320 0.000 0.000 0.275 256 K C -1.365 175.312 176.600 0.130 0.000 1.015 256 K CA -0.707 55.657 56.287 0.128 0.000 0.933 256 K CB 1.490 34.033 32.500 0.072 0.000 1.025 256 K HN 0.387 nan 8.250 nan 0.000 0.463 257 V N 3.102 123.079 119.914 0.104 0.000 2.531 257 V HA 0.307 4.428 4.120 0.000 0.000 0.301 257 V C -0.478 175.710 176.094 0.156 0.000 1.034 257 V CA -0.578 61.784 62.300 0.104 0.000 0.865 257 V CB 1.119 32.956 31.823 0.024 0.000 0.995 257 V HN 1.060 nan 8.190 nan 0.000 0.424 261 G N 1.167 109.746 108.800 -0.368 0.000 2.519 261 G HA2 0.833 4.793 3.960 0.000 0.000 0.292 261 G HA3 0.833 4.793 3.960 0.000 0.000 0.292 261 G C -1.906 172.304 174.900 -1.150 0.000 1.507 261 G CA -0.161 44.550 45.100 -0.649 0.000 0.806 261 G HN 0.983 nan 8.290 nan 0.000 0.523 262 A N 0.094 122.301 122.820 -1.021 0.000 2.547 262 A HA 0.935 5.255 4.320 0.000 0.000 0.300 262 A C -0.757 176.692 177.584 -0.225 0.000 1.061 262 A CA -0.044 51.508 52.037 -0.808 0.000 0.808 262 A CB 0.154 18.706 19.000 -0.747 0.000 1.304 262 A HN 2.260 nan 8.150 nan 0.000 0.393 263 F N 0.415 120.302 119.950 -0.105 0.000 4.179 263 F HA 0.726 5.254 4.527 0.000 0.000 0.331 263 F C -0.602 175.189 175.800 -0.015 0.000 1.020 263 F CA -1.023 56.972 58.000 -0.008 0.000 0.825 263 F CB 0.109 39.117 39.000 0.014 0.000 1.815 263 F HN 0.450 nan 8.300 nan 0.000 0.499 264 N N 0.000 118.943 118.700 0.404 0.000 1.763 264 N HA 0.000 4.740 4.740 0.000 0.000 0.220 264 N CA 0.000 53.175 53.050 0.209 0.000 0.885 264 N CB 0.000 38.564 38.487 0.129 0.000 1.341 264 N HN 0.000 nan 8.380 nan 0.000 0.667