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 1bqy_1_A DATA FIRST_RESID 16 DATA SEQUENCE VFGGDEcNIN EHRSLVVLFN SXNGFLcGGT LINQDWVVTA AHcDSXNNFQ DATA SEQUENCE LLFGVHSKKI LNEDEQTRDP KEKFFCPNRK DDEVDKDIML IKLDSSVSNS DATA SEQUENCE EHIAPLSLPS XSPPXSVGSV cRIMGWGKTI PTKEIYPDVP HcANINILDH DATA SEQUENCE AVcRTASWRQ VANTTLcAGI GGRDTcHFDS GGPLIcNXXX XGIFQGIVSW DATA SEQUENCE GGHPcQPGEP GVYTKVFDYL DWIKSIIAGP 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.224 176.094 0.216 0.000 1.182 16 V CA 0.000 62.396 62.300 0.160 0.000 1.235 16 V CB 0.000 31.905 31.823 0.137 0.000 1.184 17 F N 4.155 124.144 119.950 0.064 0.000 2.410 17 F HA 0.723 5.249 4.527 -0.000 0.000 0.348 17 F C 1.097 176.936 175.800 0.066 0.000 1.106 17 F CA 0.346 58.379 58.000 0.055 0.000 1.163 17 F CB 1.465 40.493 39.000 0.047 0.000 1.129 17 F HN 1.052 nan 8.300 nan 0.000 0.516 18 G N 3.306 111.988 108.800 -0.196 0.000 2.136 18 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.242 18 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.242 18 G C 0.289 175.127 174.900 -0.103 0.000 0.989 18 G CA 0.081 44.979 45.100 -0.337 0.000 0.682 18 G HN 1.309 nan 8.290 nan 0.000 0.522 19 G N -0.509 108.308 108.800 0.030 0.000 2.990 19 G HA2 0.781 4.740 3.960 -0.001 0.000 0.208 19 G HA3 0.781 4.740 3.960 -0.001 0.000 0.208 19 G C -0.438 174.439 174.900 -0.038 0.000 1.334 19 G CA 0.327 45.435 45.100 0.013 0.000 1.024 19 G HN 0.880 nan 8.290 nan 0.000 0.574 20 D N -2.138 118.155 120.400 -0.179 0.000 2.610 20 D HA 0.402 5.041 4.640 -0.001 0.000 0.271 20 D C -0.942 175.014 176.300 -0.575 0.000 1.174 20 D CA -0.813 52.982 54.000 -0.342 0.000 0.949 20 D CB 1.256 41.959 40.800 -0.162 0.000 1.430 20 D HN 0.360 nan 8.370 nan 0.000 0.467 21 E N -0.123 119.760 120.200 -0.529 0.000 2.376 21 E HA 0.219 4.568 4.350 -0.001 0.000 0.266 21 E C -0.241 176.290 176.600 -0.116 0.000 1.009 21 E CA -0.400 55.794 56.400 -0.342 0.000 0.902 21 E CB 0.505 30.133 29.700 -0.120 0.000 0.972 21 E HN 0.326 nan 8.360 nan 0.000 0.439 22 c N 3.563 122.131 118.600 -0.054 0.000 2.689 22 c HA -0.001 4.568 4.570 -0.001 0.000 0.409 22 c C 1.114 175.339 174.090 0.225 0.000 1.293 22 c CA -0.719 55.658 56.329 0.080 0.000 2.136 22 c CB -0.379 42.207 42.510 0.127 0.000 2.719 22 c HN 0.757 nan 8.230 nan 0.000 0.644 23 N N 1.143 119.938 118.700 0.160 0.000 2.518 23 N HA 0.032 4.772 4.740 -0.001 0.000 0.266 23 N C 0.876 176.457 175.510 0.118 0.000 1.196 23 N CA -0.174 52.940 53.050 0.107 0.000 0.947 23 N CB 0.439 38.949 38.487 0.038 0.000 1.098 23 N HN 0.802 nan 8.380 nan 0.000 0.450 24 I N 3.035 123.585 120.570 -0.034 0.000 2.530 24 I HA -0.230 3.939 4.170 -0.001 0.000 0.257 24 I C 0.905 176.933 176.117 -0.148 0.000 1.179 24 I CA 1.144 62.322 61.300 -0.202 0.000 1.440 24 I CB 0.027 37.760 38.000 -0.444 0.000 1.087 24 I HN 0.536 nan 8.210 nan 0.000 0.440 25 N N 0.466 119.108 118.700 -0.097 0.000 2.250 25 N HA -0.047 4.692 4.740 -0.001 0.000 0.190 25 N C 1.135 176.593 175.510 -0.086 0.000 1.116 25 N CA 0.544 53.543 53.050 -0.084 0.000 0.881 25 N CB 0.172 38.624 38.487 -0.059 0.000 1.006 25 N HN 0.607 nan 8.380 nan 0.000 0.491 26 E N 1.107 121.268 120.200 -0.064 0.000 2.502 26 E HA -0.108 4.241 4.350 -0.001 0.000 0.194 26 E C 0.065 176.712 176.600 0.079 0.000 1.062 26 E CA 0.494 56.902 56.400 0.012 0.000 0.867 26 E CB -0.370 29.357 29.700 0.046 0.000 0.888 26 E HN 0.495 nan 8.360 nan 0.000 0.510 27 H N -1.415 117.704 119.070 0.081 0.000 2.651 27 H HA 0.417 4.973 4.556 -0.001 0.000 0.241 27 H C 0.451 175.845 175.328 0.110 0.000 1.225 27 H CA -0.871 55.219 56.048 0.070 0.000 0.942 27 H CB 0.007 29.783 29.762 0.024 0.000 1.996 27 H HN -0.017 nan 8.280 nan 0.000 0.600 28 R N 0.424 120.990 120.500 0.110 0.000 2.397 28 R HA -0.067 4.273 4.340 -0.001 0.000 0.213 28 R C 0.576 176.986 176.300 0.183 0.000 1.102 28 R CA 1.246 57.431 56.100 0.141 0.000 1.040 28 R CB 0.057 30.402 30.300 0.075 0.000 0.844 28 R HN 0.565 nan 8.270 nan 0.000 0.478 29 S N -0.718 115.086 115.700 0.172 0.000 2.559 29 S HA 0.154 4.623 4.470 -0.001 0.000 0.226 29 S C 0.610 175.302 174.600 0.154 0.000 1.000 29 S CA -0.514 57.772 58.200 0.143 0.000 0.948 29 S CB 0.386 63.617 63.200 0.052 0.000 0.870 29 S HN 0.130 nan 8.310 nan 0.000 0.497 30 L N 3.435 124.779 121.223 0.202 0.000 2.369 30 L HA 0.371 4.711 4.340 -0.001 0.000 0.279 30 L C -0.832 176.176 176.870 0.229 0.000 1.108 30 L CA -0.180 54.771 54.840 0.185 0.000 0.852 30 L CB 1.011 43.145 42.059 0.125 0.000 1.169 30 L HN 0.132 nan 8.230 nan 0.000 0.452 31 V N 5.453 125.452 119.914 0.142 0.000 2.713 31 V HA 0.392 4.512 4.120 -0.001 0.000 0.307 31 V C 0.026 176.157 176.094 0.062 0.000 1.052 31 V CA -0.671 61.619 62.300 -0.017 0.000 0.967 31 V CB 2.174 33.891 31.823 -0.177 0.000 1.019 31 V HN 0.426 nan 8.190 nan 0.000 0.459 32 V N 4.718 124.604 119.914 -0.048 0.000 2.417 32 V HA 0.461 4.580 4.120 -0.001 0.000 0.291 32 V C -0.286 175.765 176.094 -0.071 0.000 1.024 32 V CA -0.497 61.779 62.300 -0.039 0.000 0.861 32 V CB 1.568 33.318 31.823 -0.123 0.000 0.985 32 V HN 0.557 nan 8.190 nan 0.000 0.436 33 L N 6.365 127.453 121.223 -0.225 0.000 2.307 33 L HA 0.730 5.070 4.340 -0.001 0.000 0.284 33 L C -0.571 176.147 176.870 -0.254 0.000 1.023 33 L CA -0.297 54.406 54.840 -0.228 0.000 0.810 33 L CB 1.295 43.098 42.059 -0.427 0.000 1.231 33 L HN 0.768 nan 8.230 nan 0.000 0.423 34 F N 1.512 121.344 119.950 -0.197 0.000 2.711 34 F HA 0.750 5.277 4.527 -0.001 0.000 0.313 34 F C -0.912 174.875 175.800 -0.023 0.000 1.141 34 F CA -1.014 56.882 58.000 -0.173 0.000 0.941 34 F CB 1.462 40.372 39.000 -0.149 0.000 1.349 34 F HN 0.511 nan 8.300 nan 0.000 0.464 35 N N -0.886 117.811 118.700 -0.005 0.000 3.418 35 N HA 0.473 5.213 4.740 -0.001 0.000 0.316 35 N C -1.185 174.382 175.510 0.095 0.000 1.601 35 N CA -0.693 52.334 53.050 -0.039 0.000 0.805 35 N CB 0.536 39.014 38.487 -0.013 0.000 1.873 35 N HN 0.609 nan 8.380 nan 0.000 0.615 39 G N 1.143 109.976 108.800 0.055 0.000 2.447 39 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.220 39 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.220 39 G C -1.115 173.824 174.900 0.065 0.000 1.261 39 G CA -0.790 44.334 45.100 0.040 0.000 1.000 39 G HN 0.137 nan 8.290 nan 0.000 0.515 40 F N 1.124 120.959 119.950 -0.192 0.000 2.572 40 F HA 0.563 5.090 4.527 -0.001 0.000 0.370 40 F C 1.539 177.224 175.800 -0.192 0.000 1.103 40 F CA 0.522 58.376 58.000 -0.243 0.000 1.286 40 F CB 0.360 39.072 39.000 -0.480 0.000 1.105 40 F HN 0.430 nan 8.300 nan 0.000 0.583 41 L N 3.616 124.412 121.223 -0.713 0.000 2.614 41 L HA 0.256 4.596 4.340 -0.001 0.000 0.185 41 L C 0.003 176.661 176.870 -0.354 0.000 1.098 41 L CA 0.141 54.784 54.840 -0.329 0.000 0.852 41 L CB 0.380 42.240 42.059 -0.330 0.000 1.213 41 L HN 0.599 nan 8.230 nan 0.000 0.491 42 c N -1.680 116.477 118.600 -0.739 0.000 3.272 42 c HA 0.639 5.209 4.570 -0.001 0.000 0.363 42 c C 0.173 174.080 174.090 -0.305 0.000 1.514 42 c CA -0.852 55.263 56.329 -0.357 0.000 1.185 42 c CB 0.970 43.337 42.510 -0.238 0.000 1.716 42 c HN 0.452 nan 8.230 nan 0.000 0.440 43 G N -0.618 108.200 108.800 0.030 0.000 2.552 43 G HA2 0.803 4.762 3.960 -0.001 0.000 0.318 43 G HA3 0.803 4.762 3.960 -0.001 0.000 0.318 43 G C -0.425 174.509 174.900 0.056 0.000 1.240 43 G CA 0.191 45.381 45.100 0.150 0.000 1.002 43 G HN 1.449 nan 8.290 nan 0.000 0.493 44 G N -2.071 106.779 108.800 0.083 0.000 2.600 44 G HA2 0.576 4.536 3.960 -0.001 0.000 0.293 44 G HA3 0.576 4.536 3.960 -0.001 0.000 0.293 44 G C -1.401 173.532 174.900 0.055 0.000 1.408 44 G CA -0.383 44.754 45.100 0.061 0.000 0.782 44 G HN 0.718 nan 8.290 nan 0.000 0.482 45 T N 0.513 115.081 114.554 0.022 0.000 2.879 45 T HA 0.469 4.818 4.350 -0.001 0.000 0.290 45 T C -0.906 173.785 174.700 -0.015 0.000 0.993 45 T CA -0.356 61.684 62.100 -0.100 0.000 0.975 45 T CB 1.742 70.317 68.868 -0.487 0.000 0.981 45 T HN 0.552 nan 8.240 nan 0.000 0.439 46 L N 5.375 126.632 121.223 0.056 0.000 2.278 46 L HA 0.500 4.840 4.340 -0.001 0.000 0.287 46 L C 0.846 177.750 176.870 0.057 0.000 1.072 46 L CA -0.130 54.800 54.840 0.150 0.000 0.819 46 L CB 0.072 42.281 42.059 0.250 0.000 1.176 46 L HN 0.786 nan 8.230 nan 0.000 0.435 47 I N 1.147 121.773 120.570 0.094 0.000 3.854 47 I HA 0.407 4.576 4.170 -0.001 0.000 0.312 47 I C -0.023 176.155 176.117 0.101 0.000 1.273 47 I CA -0.127 61.219 61.300 0.078 0.000 1.298 47 I CB -0.107 37.962 38.000 0.116 0.000 1.071 47 I HN 0.685 nan 8.210 nan 0.000 0.428 48 N N 0.363 119.145 118.700 0.136 0.000 3.277 48 N HA 0.088 4.828 4.740 -0.001 0.000 0.278 48 N C 0.027 175.605 175.510 0.113 0.000 1.544 48 N CA -0.525 52.599 53.050 0.123 0.000 0.869 48 N CB 0.285 38.857 38.487 0.142 0.000 1.584 48 N HN 0.140 nan 8.380 nan 0.000 0.564 49 Q N -1.607 118.239 119.800 0.077 0.000 2.515 49 Q HA 0.119 4.459 4.340 -0.001 0.000 0.212 49 Q C -0.629 175.368 176.000 -0.006 0.000 0.970 49 Q CA 1.167 56.978 55.803 0.014 0.000 0.941 49 Q CB -0.215 28.518 28.738 -0.008 0.000 0.998 49 Q HN 0.585 nan 8.270 nan 0.000 0.518 50 D N -1.340 119.103 120.400 0.072 0.000 2.525 50 D HA 0.117 4.757 4.640 -0.001 0.000 0.231 50 D C -0.976 175.190 176.300 -0.223 0.000 1.216 50 D CA 0.058 54.014 54.000 -0.074 0.000 0.813 50 D CB 0.519 41.267 40.800 -0.088 0.000 1.108 50 D HN 0.158 nan 8.370 nan 0.000 0.524 51 W N 1.008 122.336 121.300 0.047 0.000 2.936 51 W HA 0.521 5.181 4.660 -0.000 0.000 0.338 51 W C -0.576 176.007 176.519 0.107 0.000 1.121 51 W CA -0.685 56.704 57.345 0.074 0.000 1.209 51 W CB 1.597 31.085 29.460 0.047 0.000 1.420 51 W HN -0.446 nan 8.180 nan 0.000 0.516 52 V N 3.064 123.189 119.914 0.352 0.000 2.588 52 V HA 0.548 4.668 4.120 -0.001 0.000 0.304 52 V C -0.711 175.539 176.094 0.260 0.000 1.042 52 V CA -1.098 61.364 62.300 0.270 0.000 0.877 52 V CB 1.777 33.741 31.823 0.234 0.000 0.996 52 V HN 0.308 nan 8.190 nan 0.000 0.425 53 V N 3.797 123.843 119.914 0.220 0.000 2.483 53 V HA 0.819 4.938 4.120 -0.001 0.000 0.295 53 V C 0.199 176.411 176.094 0.197 0.000 1.035 53 V CA 0.096 62.544 62.300 0.247 0.000 0.896 53 V CB 1.835 33.876 31.823 0.364 0.000 0.986 53 V HN 1.046 nan 8.190 nan 0.000 0.447 54 T N 2.623 117.278 114.554 0.167 0.000 2.648 54 T HA 0.722 5.071 4.350 -0.001 0.000 0.304 54 T C -1.054 173.696 174.700 0.084 0.000 1.312 54 T CA 0.222 62.384 62.100 0.104 0.000 1.023 54 T CB 1.587 70.468 68.868 0.022 0.000 1.612 54 T HN 1.001 nan 8.240 nan 0.000 0.487 55 A N 0.473 123.300 122.820 0.012 0.000 2.310 55 A HA 0.749 5.068 4.320 -0.001 0.000 0.299 55 A C 1.478 179.079 177.584 0.029 0.000 1.147 55 A CA 0.256 52.298 52.037 0.008 0.000 0.818 55 A CB 0.381 19.329 19.000 -0.086 0.000 1.096 55 A HN 1.259 nan 8.150 nan 0.000 0.495 56 A N 1.004 123.923 122.820 0.165 0.000 1.972 56 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 56 A C 1.741 179.474 177.584 0.248 0.000 1.169 56 A CA 1.726 53.974 52.037 0.352 0.000 0.635 56 A CB -0.950 18.299 19.000 0.416 0.000 0.810 56 A HN 1.085 nan 8.150 nan 0.000 0.446 57 H N -2.051 117.087 119.070 0.113 0.000 2.559 57 H HA -0.002 4.553 4.556 -0.001 0.000 0.273 57 H C 1.216 176.557 175.328 0.022 0.000 1.000 57 H CA 1.204 57.283 56.048 0.052 0.000 1.195 57 H CB -0.571 29.214 29.762 0.039 0.000 1.368 57 H HN 0.403 nan 8.280 nan 0.000 0.592 58 c N 1.296 119.740 118.600 -0.261 0.000 2.626 58 c HA 0.060 4.630 4.570 -0.001 0.000 0.266 58 c C 0.877 174.823 174.090 -0.240 0.000 1.317 58 c CA -0.426 55.729 56.329 -0.290 0.000 1.716 58 c CB -1.204 41.088 42.510 -0.364 0.000 1.819 58 c HN 0.533 nan 8.230 nan 0.000 0.578 59 D N 0.875 121.239 120.400 -0.060 0.000 2.423 59 D HA 0.284 4.923 4.640 -0.001 0.000 0.238 59 D C 0.191 176.484 176.300 -0.010 0.000 1.142 59 D CA 1.000 55.014 54.000 0.023 0.000 0.884 59 D CB 0.679 41.659 40.800 0.301 0.000 1.199 59 D HN 0.266 nan 8.370 nan 0.000 0.438 63 N N 0.193 118.939 118.700 0.077 0.000 2.229 63 N HA 0.623 5.363 4.740 -0.001 0.000 0.298 63 N C -1.329 174.227 175.510 0.076 0.000 1.114 63 N CA -0.209 52.828 53.050 -0.022 0.000 0.776 63 N CB 2.663 41.114 38.487 -0.060 0.000 1.501 63 N HN 0.206 nan 8.380 nan 0.000 0.474 64 F N -1.392 118.446 119.950 -0.186 0.000 2.807 64 F HA 0.463 4.989 4.527 -0.001 0.000 0.316 64 F C -1.666 173.897 175.800 -0.394 0.000 1.162 64 F CA -0.954 56.859 58.000 -0.311 0.000 0.910 64 F CB 1.172 40.008 39.000 -0.274 0.000 1.314 64 F HN 0.231 nan 8.300 nan 0.000 0.454 65 Q N 0.982 120.489 119.800 -0.488 0.000 2.484 65 Q HA 0.790 5.130 4.340 -0.001 0.000 0.285 65 Q C -1.907 173.875 176.000 -0.362 0.000 1.097 65 Q CA -1.283 54.202 55.803 -0.530 0.000 0.802 65 Q CB 3.335 31.687 28.738 -0.643 0.000 1.444 65 Q HN 0.647 nan 8.270 nan 0.000 0.429 66 L N 1.129 122.290 121.223 -0.102 0.000 2.341 66 L HA 0.543 4.882 4.340 -0.001 0.000 0.278 66 L C -1.024 175.822 176.870 -0.040 0.000 1.005 66 L CA -0.265 54.529 54.840 -0.077 0.000 0.818 66 L CB 1.335 43.321 42.059 -0.121 0.000 1.259 66 L HN 0.342 nan 8.230 nan 0.000 0.418 67 L N 3.227 124.399 121.223 -0.085 0.000 2.313 67 L HA 0.606 4.945 4.340 -0.001 0.000 0.283 67 L C -1.133 175.560 176.870 -0.295 0.000 1.013 67 L CA -0.321 54.495 54.840 -0.041 0.000 0.816 67 L CB 1.384 43.455 42.059 0.020 0.000 1.236 67 L HN 0.421 nan 8.230 nan 0.000 0.419 68 F N 0.755 120.787 119.950 0.137 0.000 2.507 68 F HA 0.578 5.104 4.527 -0.001 0.000 0.327 68 F C 1.144 177.035 175.800 0.152 0.000 1.068 68 F CA -0.483 57.606 58.000 0.148 0.000 0.965 68 F CB 1.743 40.815 39.000 0.120 0.000 1.192 68 F HN 0.599 nan 8.300 nan 0.000 0.476 69 G N 0.899 109.924 108.800 0.374 0.000 2.176 69 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.252 69 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.252 69 G C -0.613 174.436 174.900 0.248 0.000 1.024 69 G CA -0.070 45.215 45.100 0.308 0.000 0.755 69 G HN 0.563 nan 8.290 nan 0.000 0.507 70 V N 0.677 120.775 119.914 0.305 0.000 2.465 70 V HA 0.526 4.645 4.120 -0.001 0.000 0.279 70 V C 1.162 177.569 176.094 0.521 0.000 1.045 70 V CA -0.118 62.358 62.300 0.293 0.000 0.938 70 V CB 1.621 33.532 31.823 0.147 0.000 0.986 70 V HN 0.460 nan 8.190 nan 0.000 0.467 71 H N 2.229 121.481 119.070 0.303 0.000 3.022 71 H HA 0.275 4.831 4.556 -0.001 0.000 0.180 71 H C 1.055 176.575 175.328 0.320 0.000 1.111 71 H CA 0.604 56.868 56.048 0.360 0.000 1.304 71 H CB 1.203 31.081 29.762 0.194 0.000 1.290 71 H HN 0.598 nan 8.280 nan 0.000 0.441 72 S N 0.634 116.537 115.700 0.339 0.000 2.586 72 S HA 0.179 4.648 4.470 -0.001 0.000 0.274 72 S C 0.924 175.580 174.600 0.092 0.000 1.281 72 S CA -0.566 57.759 58.200 0.208 0.000 1.035 72 S CB 1.010 64.331 63.200 0.201 0.000 0.962 72 S HN 0.358 nan 8.310 nan 0.000 0.512 73 K N 2.768 123.180 120.400 0.020 0.000 2.314 73 K HA 0.137 4.457 4.320 -0.001 0.000 0.198 73 K C 1.505 178.071 176.600 -0.056 0.000 1.045 73 K CA 0.712 56.948 56.287 -0.085 0.000 0.988 73 K CB 0.008 32.407 32.500 -0.168 0.000 0.783 73 K HN 0.564 nan 8.250 nan 0.000 0.484 74 K N 0.312 120.704 120.400 -0.013 0.000 2.099 74 K HA 0.152 4.472 4.320 -0.001 0.000 0.203 74 K C 0.677 177.278 176.600 0.002 0.000 1.047 74 K CA 0.574 56.855 56.287 -0.010 0.000 0.963 74 K CB 0.351 32.854 32.500 0.005 0.000 0.759 74 K HN -0.029 nan 8.250 nan 0.000 0.451 75 I N 3.195 123.780 120.570 0.024 0.000 2.347 75 I HA 0.136 4.305 4.170 -0.001 0.000 0.283 75 I C -0.305 175.828 176.117 0.027 0.000 1.058 75 I CA -0.407 60.908 61.300 0.025 0.000 1.202 75 I CB 0.731 38.753 38.000 0.037 0.000 1.386 75 I HN -0.013 nan 8.210 nan 0.000 0.475 76 L N 4.999 126.227 121.223 0.008 0.000 2.467 76 L HA 0.201 4.541 4.340 -0.001 0.000 0.270 76 L C 0.552 177.421 176.870 -0.001 0.000 1.205 76 L CA 0.016 54.857 54.840 0.003 0.000 0.828 76 L CB 0.057 42.111 42.059 -0.008 0.000 1.101 76 L HN 0.611 nan 8.230 nan 0.000 0.479 77 N N 0.958 119.649 118.700 -0.014 0.000 2.518 77 N HA 0.070 4.810 4.740 -0.001 0.000 0.283 77 N C 0.166 175.687 175.510 0.018 0.000 1.119 77 N CA -0.494 52.530 53.050 -0.044 0.000 0.983 77 N CB 1.159 39.549 38.487 -0.162 0.000 1.139 77 N HN 0.589 nan 8.380 nan 0.000 0.465 78 E N 0.473 120.700 120.200 0.046 0.000 2.516 78 E HA -0.112 4.238 4.350 -0.001 0.000 0.199 78 E C -0.148 176.498 176.600 0.077 0.000 1.069 78 E CA 0.538 56.972 56.400 0.056 0.000 0.876 78 E CB 0.009 29.741 29.700 0.055 0.000 0.843 78 E HN 0.554 nan 8.360 nan 0.000 0.530 79 D N -0.031 120.435 120.400 0.109 0.000 2.599 79 D HA 0.015 4.655 4.640 -0.001 0.000 0.249 79 D C -0.177 176.202 176.300 0.131 0.000 1.313 79 D CA -0.203 53.872 54.000 0.125 0.000 0.815 79 D CB -0.157 40.743 40.800 0.167 0.000 1.077 79 D HN -0.008 nan 8.370 nan 0.000 0.492 80 E N 0.684 120.952 120.200 0.114 0.000 2.404 80 E HA 0.182 4.532 4.350 -0.001 0.000 0.261 80 E C 0.112 176.800 176.600 0.145 0.000 1.074 80 E CA 0.068 56.551 56.400 0.139 0.000 0.917 80 E CB 0.821 30.579 29.700 0.096 0.000 0.965 80 E HN 0.162 nan 8.360 nan 0.000 0.433 81 Q N 0.789 120.722 119.800 0.223 0.000 2.423 81 Q HA 0.437 4.776 4.340 -0.001 0.000 0.278 81 Q C -0.943 175.277 176.000 0.366 0.000 1.097 81 Q CA -0.567 55.369 55.803 0.221 0.000 0.809 81 Q CB 2.574 31.388 28.738 0.127 0.000 1.391 81 Q HN 0.460 nan 8.270 nan 0.000 0.428 82 T N 1.734 116.453 114.554 0.276 0.000 2.893 82 T HA 0.737 5.087 4.350 -0.001 0.000 0.293 82 T C -0.533 174.313 174.700 0.243 0.000 1.027 82 T CA -0.838 61.441 62.100 0.299 0.000 0.988 82 T CB 1.605 70.601 68.868 0.214 0.000 1.043 82 T HN 0.240 nan 8.240 nan 0.000 0.461 83 R N 1.359 122.018 120.500 0.265 0.000 2.764 83 R HA 0.547 4.887 4.340 -0.001 0.000 0.270 83 R C -1.714 174.608 176.300 0.035 0.000 1.014 83 R CA -0.844 55.344 56.100 0.146 0.000 0.904 83 R CB 1.614 32.033 30.300 0.199 0.000 1.236 83 R HN 0.581 nan 8.270 nan 0.000 0.466 84 D N 1.866 122.232 120.400 -0.057 0.000 2.252 84 D HA 0.366 5.006 4.640 -0.001 0.000 0.245 84 D C -2.308 173.863 176.300 -0.214 0.000 1.009 84 D CA -1.466 52.428 54.000 -0.176 0.000 0.870 84 D CB 1.813 42.508 40.800 -0.174 0.000 1.251 84 D HN 0.059 nan 8.370 nan 0.000 0.460 85 P HA 0.079 nan 4.420 nan 0.000 0.276 85 P C 0.297 177.428 177.300 -0.282 0.000 1.264 85 P CA -0.138 62.761 63.100 -0.334 0.000 0.769 85 P CB 1.392 32.752 31.700 -0.567 0.000 0.840 86 K N 3.113 123.375 120.400 -0.231 0.000 2.137 86 K HA 0.008 4.328 4.320 -0.001 0.000 0.202 86 K C 0.396 176.867 176.600 -0.216 0.000 1.052 86 K CA 0.922 57.087 56.287 -0.203 0.000 0.961 86 K CB 0.430 32.819 32.500 -0.185 0.000 0.741 86 K HN 0.485 nan 8.250 nan 0.000 0.452 87 E N -0.012 120.031 120.200 -0.261 0.000 2.356 87 E HA 0.283 4.633 4.350 -0.001 0.000 0.275 87 E C -1.582 174.777 176.600 -0.402 0.000 0.904 87 E CA -0.756 55.433 56.400 -0.352 0.000 0.757 87 E CB 2.431 31.930 29.700 -0.335 0.000 1.232 87 E HN -0.034 nan 8.360 nan 0.000 0.442 88 K N 2.062 122.133 120.400 -0.549 0.000 2.443 88 K HA 0.528 4.847 4.320 -0.001 0.000 0.252 88 K C -1.372 174.823 176.600 -0.676 0.000 0.933 88 K CA -0.610 55.419 56.287 -0.430 0.000 0.792 88 K CB 1.490 33.866 32.500 -0.208 0.000 1.185 88 K HN 0.257 nan 8.250 nan 0.000 0.425 89 F N 2.272 122.130 119.950 -0.153 0.000 2.540 89 F HA 0.533 5.060 4.527 -0.000 0.000 0.317 89 F C -0.414 175.341 175.800 -0.074 0.000 1.104 89 F CA -0.753 57.251 58.000 0.005 0.000 0.913 89 F CB 1.108 40.186 39.000 0.129 0.000 1.170 89 F HN 0.335 nan 8.300 nan 0.000 0.450 90 F N 0.041 120.326 119.950 0.559 0.000 2.618 90 F HA 0.573 5.100 4.527 -0.001 0.000 0.332 90 F C -0.145 175.817 175.800 0.270 0.000 1.061 90 F CA -1.238 56.972 58.000 0.350 0.000 0.974 90 F CB 1.006 40.116 39.000 0.183 0.000 1.310 90 F HN 0.286 nan 8.300 nan 0.000 0.491 91 C N 2.819 122.191 119.300 0.119 0.000 2.653 91 C HA 0.129 4.589 4.460 -0.001 0.000 0.421 91 C C -0.999 174.049 174.990 0.096 0.000 1.334 91 C CA -0.432 58.511 59.018 -0.125 0.000 1.885 91 C CB 0.385 27.957 27.740 -0.279 0.000 2.645 91 C HN 0.567 nan 8.230 nan 0.000 0.601 92 P HA -0.073 nan 4.420 nan 0.000 0.221 92 P C 0.842 178.182 177.300 0.067 0.000 1.150 92 P CA 1.205 64.385 63.100 0.134 0.000 0.800 92 P CB -0.054 31.735 31.700 0.148 0.000 0.787 93 N N -1.068 117.648 118.700 0.027 0.000 2.295 93 N HA 0.024 4.764 4.740 -0.001 0.000 0.221 93 N C 0.930 176.440 175.510 -0.001 0.000 1.129 93 N CA -0.104 52.951 53.050 0.008 0.000 0.836 93 N CB -0.144 38.338 38.487 -0.007 0.000 1.040 93 N HN 0.134 nan 8.380 nan 0.000 0.494 94 R N 0.933 121.437 120.500 0.006 0.000 0.642 94 R HA 0.167 4.507 4.340 -0.001 0.000 0.048 94 R C 0.845 177.141 176.300 -0.008 0.000 0.504 94 R CA 0.257 56.358 56.100 0.002 0.000 2.167 94 R CB 0.373 30.681 30.300 0.012 0.000 0.523 94 R HN -0.142 nan 8.270 nan 0.000 0.801 95 K N -0.351 120.029 120.400 -0.033 0.000 2.353 95 K HA 0.024 4.344 4.320 -0.001 0.000 0.206 95 K C 1.545 178.118 176.600 -0.046 0.000 1.191 95 K CA 0.931 57.193 56.287 -0.043 0.000 0.897 95 K CB -0.114 32.366 32.500 -0.034 0.000 1.283 95 K HN 0.613 nan 8.250 nan 0.000 0.477 96 D N 0.893 121.270 120.400 -0.039 0.000 2.162 96 D HA -0.132 4.507 4.640 -0.001 0.000 0.203 96 D C 0.208 176.478 176.300 -0.051 0.000 0.967 96 D CA 0.595 54.570 54.000 -0.041 0.000 0.840 96 D CB -0.340 40.439 40.800 -0.034 0.000 0.972 96 D HN -0.100 nan 8.370 nan 0.000 0.482 97 D N 1.516 121.884 120.400 -0.053 0.000 2.402 97 D HA -0.022 4.618 4.640 -0.001 0.000 0.235 97 D C 1.150 177.407 176.300 -0.071 0.000 1.226 97 D CA -0.099 53.857 54.000 -0.074 0.000 0.918 97 D CB 0.725 41.482 40.800 -0.072 0.000 1.043 97 D HN 0.236 nan 8.370 nan 0.000 0.506 98 E N 2.430 122.580 120.200 -0.082 0.000 2.171 98 E HA -0.212 4.138 4.350 -0.001 0.000 0.197 98 E C 1.220 177.800 176.600 -0.034 0.000 0.997 98 E CA 1.167 57.532 56.400 -0.058 0.000 0.810 98 E CB 0.275 29.929 29.700 -0.076 0.000 0.738 98 E HN 0.388 nan 8.360 nan 0.000 0.467 99 V N -0.902 118.953 119.914 -0.098 0.000 3.342 99 V HA 0.199 4.319 4.120 -0.001 0.000 0.322 99 V C -0.077 176.042 176.094 0.042 0.000 1.370 99 V CA -0.146 62.138 62.300 -0.027 0.000 1.170 99 V CB -0.049 31.672 31.823 -0.171 0.000 1.101 99 V HN 0.011 nan 8.190 nan 0.000 0.442 100 D N 1.797 122.207 120.400 0.016 0.000 2.312 100 D HA 0.270 4.910 4.640 -0.001 0.000 0.252 100 D C 0.428 176.772 176.300 0.073 0.000 1.150 100 D CA -0.015 54.010 54.000 0.042 0.000 0.870 100 D CB 0.505 41.310 40.800 0.008 0.000 1.153 100 D HN 0.367 nan 8.370 nan 0.000 0.457 101 K N 2.596 123.061 120.400 0.108 0.000 3.451 101 K HA -0.203 4.116 4.320 -0.001 0.000 0.273 101 K C -0.810 175.818 176.600 0.045 0.000 0.944 101 K CA 0.278 56.628 56.287 0.104 0.000 0.734 101 K CB -0.832 31.713 32.500 0.075 0.000 1.437 101 K HN 0.542 nan 8.250 nan 0.000 0.454 102 D N 1.561 122.012 120.400 0.085 0.000 2.540 102 D HA 0.184 4.824 4.640 -0.001 0.000 0.237 102 D C -0.243 176.072 176.300 0.025 0.000 1.181 102 D CA 0.524 54.595 54.000 0.118 0.000 1.119 102 D CB -0.046 40.886 40.800 0.220 0.000 1.119 102 D HN 0.368 nan 8.370 nan 0.000 0.498 103 I N 1.574 122.145 120.570 0.001 0.000 2.722 103 I HA 0.380 4.549 4.170 -0.001 0.000 0.292 103 I C -1.835 174.355 176.117 0.122 0.000 1.267 103 I CA -0.808 60.477 61.300 -0.024 0.000 1.036 103 I CB 1.743 39.543 38.000 -0.333 0.000 1.281 103 I HN 0.029 nan 8.210 nan 0.000 0.423 104 M N 7.652 127.343 119.600 0.152 0.000 2.322 104 M HA 0.476 4.955 4.480 -0.001 0.000 0.286 104 M C -2.302 174.100 176.300 0.169 0.000 1.111 104 M CA -0.653 54.685 55.300 0.063 0.000 0.941 104 M CB 1.851 34.381 32.600 -0.116 0.000 1.671 104 M HN 0.493 nan 8.290 nan 0.000 0.470 105 L N 5.750 127.123 121.223 0.250 0.000 2.295 105 L HA 0.602 4.941 4.340 -0.001 0.000 0.285 105 L C -0.893 176.194 176.870 0.361 0.000 1.035 105 L CA -0.044 55.007 54.840 0.352 0.000 0.806 105 L CB 1.590 43.852 42.059 0.338 0.000 1.214 105 L HN 0.643 nan 8.230 nan 0.000 0.426 106 I N 3.717 124.480 120.570 0.321 0.000 2.382 106 I HA 0.283 4.453 4.170 -0.001 0.000 0.286 106 I C -0.252 175.837 176.117 -0.047 0.000 1.002 106 I CA -1.035 60.343 61.300 0.130 0.000 1.135 106 I CB 1.490 39.567 38.000 0.127 0.000 1.288 106 I HN 0.409 nan 8.210 nan 0.000 0.448 107 K N 8.010 128.193 120.400 -0.362 0.000 2.285 107 K HA 0.424 4.743 4.320 -0.001 0.000 0.286 107 K C -0.766 175.549 176.600 -0.475 0.000 1.072 107 K CA -0.128 55.609 56.287 -0.916 0.000 0.913 107 K CB 0.338 32.232 32.500 -1.010 0.000 1.067 107 K HN 0.521 nan 8.250 nan 0.000 0.479 108 L N 3.490 124.474 121.223 -0.399 0.000 2.467 108 L HA 0.062 4.402 4.340 -0.001 0.000 0.270 108 L C 1.264 178.012 176.870 -0.205 0.000 1.205 108 L CA -0.214 54.501 54.840 -0.208 0.000 0.828 108 L CB 0.530 42.511 42.059 -0.130 0.000 1.101 108 L HN 0.828 nan 8.230 nan 0.000 0.479 109 D N -0.581 119.733 120.400 -0.144 0.000 2.348 109 D HA -0.072 4.568 4.640 -0.001 0.000 0.216 109 D C 0.493 176.731 176.300 -0.102 0.000 0.970 109 D CA 0.398 54.324 54.000 -0.123 0.000 0.889 109 D CB 0.353 41.090 40.800 -0.104 0.000 0.912 109 D HN 0.318 nan 8.370 nan 0.000 0.524 110 S N -1.096 114.542 115.700 -0.103 0.000 2.548 110 S HA 0.361 4.831 4.470 -0.001 0.000 0.278 110 S C -1.135 173.396 174.600 -0.115 0.000 1.150 110 S CA -0.716 57.429 58.200 -0.092 0.000 0.907 110 S CB 1.185 64.345 63.200 -0.068 0.000 1.108 110 S HN 0.076 nan 8.310 nan 0.000 0.459 111 S N 2.184 117.821 115.700 -0.106 0.000 2.558 111 S HA 0.320 4.790 4.470 -0.001 0.000 0.288 111 S C -0.170 174.336 174.600 -0.156 0.000 1.318 111 S CA -0.407 57.723 58.200 -0.117 0.000 1.056 111 S CB 0.615 63.771 63.200 -0.074 0.000 0.853 111 S HN 0.623 nan 8.310 nan 0.000 0.505 112 V N 2.919 122.702 119.914 -0.218 0.000 2.459 112 V HA 0.415 4.535 4.120 -0.001 0.000 0.295 112 V C 0.164 176.156 176.094 -0.170 0.000 1.029 112 V CA -0.612 61.513 62.300 -0.292 0.000 0.874 112 V CB 1.746 33.187 31.823 -0.637 0.000 0.985 112 V HN 0.881 nan 8.190 nan 0.000 0.438 113 S N 3.139 118.768 115.700 -0.119 0.000 2.608 113 S HA 0.456 4.926 4.470 -0.001 0.000 0.291 113 S C -0.077 174.495 174.600 -0.045 0.000 1.146 113 S CA -0.731 57.430 58.200 -0.065 0.000 1.043 113 S CB 1.073 64.246 63.200 -0.044 0.000 1.037 113 S HN 0.812 nan 8.310 nan 0.000 0.520 114 N N 1.868 120.554 118.700 -0.023 0.000 2.441 114 N HA 0.325 5.065 4.740 -0.001 0.000 0.251 114 N C 0.133 175.640 175.510 -0.005 0.000 1.242 114 N CA 0.171 53.217 53.050 -0.007 0.000 0.898 114 N CB 0.435 38.920 38.487 -0.003 0.000 1.100 114 N HN 0.727 nan 8.380 nan 0.000 0.443 115 S N -1.007 114.695 115.700 0.004 0.000 2.757 115 S HA 0.263 4.732 4.470 -0.001 0.000 0.285 115 S C 0.715 175.293 174.600 -0.037 0.000 1.196 115 S CA -0.778 57.420 58.200 -0.003 0.000 0.856 115 S CB 0.887 64.103 63.200 0.028 0.000 1.212 115 S HN 0.584 nan 8.310 nan 0.000 0.516 116 E N 0.158 120.302 120.200 -0.093 0.000 2.171 116 E HA -0.209 4.141 4.350 -0.001 0.000 0.197 116 E C 0.636 176.986 176.600 -0.416 0.000 0.997 116 E CA 1.831 58.062 56.400 -0.281 0.000 0.810 116 E CB -0.253 29.205 29.700 -0.403 0.000 0.738 116 E HN 0.755 nan 8.360 nan 0.000 0.467 117 H N -1.376 117.712 119.070 0.029 0.000 2.567 117 H HA 0.404 4.960 4.556 -0.001 0.000 0.267 117 H C -0.735 174.646 175.328 0.089 0.000 1.148 117 H CA -0.320 55.753 56.048 0.041 0.000 1.031 117 H CB 0.763 30.562 29.762 0.063 0.000 1.691 117 H HN -0.019 nan 8.280 nan 0.000 0.588 118 I N 1.059 121.717 120.570 0.147 0.000 2.619 118 I HA 0.699 4.869 4.170 -0.001 0.000 0.292 118 I C -0.953 175.214 176.117 0.084 0.000 1.100 118 I CA -0.959 60.430 61.300 0.149 0.000 1.043 118 I CB 2.196 40.276 38.000 0.132 0.000 1.239 118 I HN 0.160 nan 8.210 nan 0.000 0.420 119 A N 6.303 129.179 122.820 0.094 0.000 2.586 119 A HA 0.755 5.075 4.320 -0.001 0.000 0.296 119 A C -3.156 174.471 177.584 0.071 0.000 1.040 119 A CA -0.981 51.092 52.037 0.060 0.000 0.701 119 A CB 1.578 20.603 19.000 0.042 0.000 1.277 119 A HN 0.344 nan 8.150 nan 0.000 0.413 120 P HA 0.603 nan 4.420 nan 0.000 0.278 120 P C -0.793 176.528 177.300 0.035 0.000 1.258 120 P CA -0.499 62.632 63.100 0.051 0.000 0.811 120 P CB 0.707 32.439 31.700 0.054 0.000 1.063 121 L N 0.871 122.097 121.223 0.006 0.000 2.317 121 L HA 0.378 4.718 4.340 -0.001 0.000 0.281 121 L C 0.363 177.270 176.870 0.061 0.000 1.024 121 L CA -0.622 54.221 54.840 0.005 0.000 0.810 121 L CB 1.546 43.541 42.059 -0.107 0.000 1.240 121 L HN 0.491 nan 8.230 nan 0.000 0.427 122 S N 3.924 119.685 115.700 0.101 0.000 2.584 122 S HA 0.462 4.932 4.470 -0.001 0.000 0.273 122 S C -0.167 174.557 174.600 0.207 0.000 1.311 122 S CA -0.848 57.427 58.200 0.125 0.000 1.034 122 S CB 1.025 64.282 63.200 0.096 0.000 0.939 122 S HN 0.467 nan 8.310 nan 0.000 0.513 123 L N 2.902 124.245 121.223 0.199 0.000 2.464 123 L HA 0.373 4.713 4.340 -0.001 0.000 0.264 123 L C -1.640 175.340 176.870 0.184 0.000 1.199 123 L CA -1.899 53.081 54.840 0.234 0.000 0.818 123 L CB 0.142 42.304 42.059 0.171 0.000 1.102 123 L HN 0.563 nan 8.230 nan 0.000 0.473 124 P HA 0.158 nan 4.420 nan 0.000 0.277 124 P C -0.964 176.456 177.300 0.199 0.000 1.240 124 P CA -0.384 62.811 63.100 0.159 0.000 0.798 124 P CB 1.393 33.180 31.700 0.146 0.000 0.979 128 P HA 0.546 nan 4.420 nan 0.000 0.279 128 P C -2.525 174.620 177.300 -0.259 0.000 1.252 128 P CA -1.300 61.489 63.100 -0.519 0.000 0.811 128 P CB -0.075 31.326 31.700 -0.499 0.000 1.035 132 V N 2.277 122.173 119.914 -0.030 0.000 2.557 132 V HA 0.456 4.576 4.120 -0.001 0.000 0.301 132 V C 1.721 177.801 176.094 -0.023 0.000 1.026 132 V CA 1.880 64.168 62.300 -0.020 0.000 1.137 132 V CB -0.067 31.750 31.823 -0.010 0.000 0.917 132 V HN 2.129 nan 8.190 nan 0.000 0.484 133 G N 3.733 112.518 108.800 -0.025 0.000 2.195 133 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.224 133 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.224 133 G C 0.390 175.272 174.900 -0.030 0.000 0.990 133 G CA 0.075 45.160 45.100 -0.025 0.000 0.639 133 G HN 0.722 nan 8.290 nan 0.000 0.514 134 S N -0.046 115.633 115.700 -0.036 0.000 2.572 134 S HA 0.462 4.931 4.470 -0.001 0.000 0.279 134 S C 0.719 175.294 174.600 -0.041 0.000 1.341 134 S CA -0.045 58.132 58.200 -0.038 0.000 1.043 134 S CB 1.767 64.941 63.200 -0.043 0.000 0.887 134 S HN 0.731 nan 8.310 nan 0.000 0.516 135 V N 3.011 122.904 119.914 -0.035 0.000 2.465 135 V HA 0.340 4.460 4.120 -0.001 0.000 0.279 135 V C 0.172 176.242 176.094 -0.039 0.000 1.045 135 V CA -0.493 61.785 62.300 -0.036 0.000 0.938 135 V CB 0.261 32.068 31.823 -0.027 0.000 0.986 135 V HN 1.006 nan 8.190 nan 0.000 0.467 136 c N 4.980 123.549 118.600 -0.051 0.000 2.971 136 c HA 0.698 5.267 4.570 -0.001 0.000 0.310 136 c C -0.145 173.919 174.090 -0.044 0.000 1.285 136 c CA -1.145 55.153 56.329 -0.052 0.000 1.593 136 c CB 2.152 44.606 42.510 -0.092 0.000 2.076 136 c HN 0.733 nan 8.230 nan 0.000 0.472 137 R N 1.803 122.289 120.500 -0.023 0.000 2.393 137 R HA 0.707 5.047 4.340 -0.001 0.000 0.310 137 R C -0.674 175.629 176.300 0.005 0.000 0.968 137 R CA -0.291 55.806 56.100 -0.004 0.000 0.867 137 R CB 1.143 31.453 30.300 0.017 0.000 1.124 137 R HN 0.878 nan 8.270 nan 0.000 0.450 138 I N 0.449 121.030 120.570 0.019 0.000 2.693 138 I HA 0.661 4.830 4.170 -0.001 0.000 0.303 138 I C -0.097 176.050 176.117 0.051 0.000 1.025 138 I CA -1.110 60.227 61.300 0.063 0.000 1.086 138 I CB 2.090 40.156 38.000 0.110 0.000 1.268 138 I HN 0.484 nan 8.210 nan 0.000 0.440 139 M N 3.214 122.845 119.600 0.052 0.000 2.414 139 M HA 0.927 5.407 4.480 -0.001 0.000 0.287 139 M C -0.841 175.420 176.300 -0.064 0.000 1.181 139 M CA -0.354 54.924 55.300 -0.036 0.000 0.933 139 M CB 2.246 34.797 32.600 -0.082 0.000 1.732 139 M HN 0.981 nan 8.290 nan 0.000 0.486 140 G N 0.898 109.587 108.800 -0.184 0.000 2.322 140 G HA2 0.377 4.337 3.960 -0.001 0.000 0.295 140 G HA3 0.377 4.337 3.960 -0.001 0.000 0.295 140 G C -1.965 172.789 174.900 -0.244 0.000 1.369 140 G CA -0.750 44.262 45.100 -0.148 0.000 0.821 140 G HN 0.871 nan 8.290 nan 0.000 0.536 141 W N 1.238 122.519 121.300 -0.032 0.000 3.067 141 W HA 0.400 5.060 4.660 -0.000 0.000 0.417 141 W C 0.981 177.436 176.519 -0.105 0.000 1.029 141 W CA -0.105 57.118 57.345 -0.203 0.000 1.992 141 W CB 0.900 30.027 29.460 -0.556 0.000 1.122 141 W HN 0.776 nan 8.180 nan 0.000 0.681 142 G N 1.339 110.295 108.800 0.260 0.000 2.588 142 G HA2 0.184 4.144 3.960 -0.001 0.000 0.281 142 G HA3 0.184 4.144 3.960 -0.001 0.000 0.281 142 G C -0.062 174.981 174.900 0.238 0.000 1.236 142 G CA -0.644 44.696 45.100 0.400 0.000 0.969 142 G HN -0.088 nan 8.290 nan 0.000 0.504 143 K N -0.807 119.701 120.400 0.180 0.000 2.569 143 K HA 0.028 4.347 4.320 -0.001 0.000 0.280 143 K C 1.392 177.943 176.600 -0.081 0.000 0.984 143 K CA 1.027 57.213 56.287 -0.168 0.000 1.064 143 K CB 0.466 32.896 32.500 -0.117 0.000 0.866 143 K HN 0.617 nan 8.250 nan 0.000 0.492 144 T N -0.813 113.646 114.554 -0.158 0.000 2.971 144 T HA 0.232 4.582 4.350 -0.001 0.000 0.252 144 T C 0.643 175.324 174.700 -0.032 0.000 1.022 144 T CA -0.162 61.901 62.100 -0.061 0.000 0.980 144 T CB 0.192 68.962 68.868 -0.163 0.000 1.044 144 T HN 0.347 nan 8.240 nan 0.000 0.501 145 I N 2.317 122.796 120.570 -0.151 0.000 2.389 145 I HA 0.341 4.510 4.170 -0.001 0.000 0.288 145 I C -1.963 173.990 176.117 -0.273 0.000 0.999 145 I CA -2.863 58.313 61.300 -0.207 0.000 1.129 145 I CB 2.510 40.421 38.000 -0.148 0.000 1.288 145 I HN -0.183 nan 8.210 nan 0.000 0.444 146 P HA -0.207 nan 4.420 nan 0.000 0.218 146 P C 1.155 178.344 177.300 -0.185 0.000 1.152 146 P CA 1.764 64.660 63.100 -0.341 0.000 0.857 146 P CB 0.156 31.576 31.700 -0.467 0.000 0.787 147 T N -6.180 108.274 114.554 -0.167 0.000 3.000 147 T HA 0.162 4.511 4.350 -0.001 0.000 0.248 147 T C 0.781 175.422 174.700 -0.097 0.000 1.034 147 T CA -0.101 61.930 62.100 -0.115 0.000 1.060 147 T CB 0.045 68.854 68.868 -0.098 0.000 0.983 147 T HN -0.145 nan 8.240 nan 0.000 0.482 148 K N 2.346 122.679 120.400 -0.111 0.000 2.185 148 K HA 0.275 4.595 4.320 -0.001 0.000 0.271 148 K C 0.114 176.635 176.600 -0.132 0.000 1.013 148 K CA -0.165 56.064 56.287 -0.097 0.000 0.943 148 K CB 0.849 33.293 32.500 -0.094 0.000 0.998 148 K HN 0.170 nan 8.250 nan 0.000 0.468 149 E N 2.417 122.571 120.200 -0.076 0.000 2.368 149 E HA 0.148 4.498 4.350 -0.001 0.000 0.283 149 E C -0.135 176.384 176.600 -0.134 0.000 1.476 149 E CA -0.080 56.288 56.400 -0.053 0.000 1.786 149 E CB -0.395 29.401 29.700 0.161 0.000 1.518 149 E HN 0.362 nan 8.360 nan 0.000 0.456 150 I N 1.357 121.735 120.570 -0.320 0.000 2.312 150 I HA 0.204 4.373 4.170 -0.001 0.000 0.290 150 I C -0.434 175.422 176.117 -0.435 0.000 1.008 150 I CA -0.722 60.445 61.300 -0.223 0.000 1.226 150 I CB 0.498 38.421 38.000 -0.130 0.000 1.371 150 I HN 0.001 nan 8.210 nan 0.000 0.468 151 Y N 6.242 126.513 120.300 -0.048 0.000 2.446 151 Y HA 0.522 5.072 4.550 -0.001 0.000 0.338 151 Y C -1.961 173.881 175.900 -0.097 0.000 1.055 151 Y CA -2.431 55.618 58.100 -0.086 0.000 1.101 151 Y CB 0.605 38.984 38.460 -0.135 0.000 1.221 151 Y HN 0.422 nan 8.280 nan 0.000 0.460 152 P HA 0.125 nan 4.420 nan 0.000 0.274 152 P C -0.200 177.155 177.300 0.093 0.000 1.256 152 P CA -0.160 62.943 63.100 0.005 0.000 0.795 152 P CB 1.098 32.728 31.700 -0.116 0.000 1.038 153 D N -1.198 119.266 120.400 0.107 0.000 2.324 153 D HA 0.023 4.663 4.640 -0.001 0.000 0.212 153 D C 0.118 176.541 176.300 0.205 0.000 0.984 153 D CA 0.304 54.367 54.000 0.105 0.000 0.885 153 D CB 0.376 41.219 40.800 0.072 0.000 0.996 153 D HN 0.180 nan 8.370 nan 0.000 0.505 154 V N -1.744 118.266 119.914 0.161 0.000 2.919 154 V HA 0.701 4.821 4.120 -0.001 0.000 0.316 154 V C -2.726 173.238 176.094 -0.216 0.000 1.077 154 V CA -2.206 60.086 62.300 -0.014 0.000 0.977 154 V CB 1.784 33.522 31.823 -0.141 0.000 1.039 154 V HN -0.141 nan 8.190 nan 0.000 0.441 155 P HA 0.294 nan 4.420 nan 0.000 0.275 155 P C -0.868 176.242 177.300 -0.318 0.000 1.228 155 P CA 0.087 62.575 63.100 -1.021 0.000 0.786 155 P CB 0.439 31.135 31.700 -1.673 0.000 0.927 156 H N 0.295 119.150 119.070 -0.359 0.000 2.463 156 H HA 0.353 4.909 4.556 -0.001 0.000 0.332 156 H C -0.389 174.859 175.328 -0.134 0.000 1.127 156 H CA -0.625 55.321 56.048 -0.169 0.000 1.238 156 H CB 1.319 31.033 29.762 -0.080 0.000 1.478 156 H HN 0.400 nan 8.280 nan 0.000 0.499 157 c N 2.503 121.083 118.600 -0.032 0.000 2.456 157 c HA 0.780 5.350 4.570 -0.001 0.000 0.325 157 c C -0.218 173.866 174.090 -0.010 0.000 1.217 157 c CA -0.290 56.026 56.329 -0.020 0.000 1.687 157 c CB 0.681 43.178 42.510 -0.021 0.000 2.270 157 c HN 0.872 nan 8.230 nan 0.000 0.499 158 A N 3.437 126.259 122.820 0.003 0.000 2.574 158 A HA 0.739 5.058 4.320 -0.001 0.000 0.297 158 A C -1.263 176.314 177.584 -0.011 0.000 1.062 158 A CA -0.506 51.526 52.037 -0.008 0.000 0.686 158 A CB 1.006 20.004 19.000 -0.003 0.000 1.285 158 A HN 0.815 nan 8.150 nan 0.000 0.403 159 N N 0.915 119.601 118.700 -0.023 0.000 2.498 159 N HA 0.718 5.458 4.740 -0.001 0.000 0.287 159 N C -0.417 175.073 175.510 -0.033 0.000 1.097 159 N CA 0.014 53.048 53.050 -0.027 0.000 0.973 159 N CB 1.444 39.915 38.487 -0.027 0.000 1.153 159 N HN 0.774 nan 8.380 nan 0.000 0.472 160 I N -1.648 118.898 120.570 -0.041 0.000 3.191 160 I HA 0.569 4.738 4.170 -0.001 0.000 0.313 160 I C -0.818 175.266 176.117 -0.055 0.000 1.193 160 I CA -1.094 60.180 61.300 -0.043 0.000 0.968 160 I CB 2.165 40.144 38.000 -0.034 0.000 1.262 160 I HN 0.119 nan 8.210 nan 0.000 0.456 161 N N 1.921 120.592 118.700 -0.048 0.000 2.404 161 N HA 0.494 5.234 4.740 -0.001 0.000 0.297 161 N C -0.960 174.516 175.510 -0.057 0.000 1.163 161 N CA -0.578 52.443 53.050 -0.049 0.000 0.864 161 N CB 2.277 40.744 38.487 -0.034 0.000 1.247 161 N HN 0.416 nan 8.380 nan 0.000 0.510 162 I N 2.144 122.681 120.570 -0.055 0.000 2.416 162 I HA 0.238 4.408 4.170 -0.001 0.000 0.288 162 I C 0.568 176.669 176.117 -0.026 0.000 1.051 162 I CA -0.058 61.212 61.300 -0.049 0.000 1.375 162 I CB -0.136 37.834 38.000 -0.049 0.000 1.407 162 I HN 0.259 nan 8.210 nan 0.000 0.516 163 L N 4.371 125.585 121.223 -0.015 0.000 2.332 163 L HA 0.391 4.731 4.340 -0.001 0.000 0.269 163 L C 0.173 177.049 176.870 0.010 0.000 1.016 163 L CA -1.010 53.825 54.840 -0.008 0.000 0.809 163 L CB 1.403 43.453 42.059 -0.015 0.000 1.280 163 L HN 0.471 nan 8.230 nan 0.000 0.447 164 D N -0.770 119.637 120.400 0.010 0.000 2.458 164 D HA -0.076 4.564 4.640 -0.001 0.000 0.243 164 D C 1.253 177.582 176.300 0.048 0.000 1.146 164 D CA 0.277 54.296 54.000 0.032 0.000 0.877 164 D CB 0.599 41.410 40.800 0.018 0.000 1.176 164 D HN 0.439 nan 8.370 nan 0.000 0.461 165 H N 3.417 122.476 119.070 -0.018 0.000 2.489 165 H HA -0.194 4.362 4.556 -0.001 0.000 0.295 165 H C 1.617 176.931 175.328 -0.022 0.000 1.082 165 H CA 1.336 57.372 56.048 -0.020 0.000 1.295 165 H CB 0.316 30.070 29.762 -0.013 0.000 1.380 165 H HN 0.581 nan 8.280 nan 0.000 0.548 166 A N 0.133 122.977 122.820 0.039 0.000 1.969 166 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 166 A C 2.763 180.315 177.584 -0.054 0.000 1.169 166 A CA 1.104 53.139 52.037 -0.002 0.000 0.635 166 A CB -0.667 18.344 19.000 0.019 0.000 0.810 166 A HN 0.267 nan 8.150 nan 0.000 0.445 167 V N -0.861 119.019 119.914 -0.056 0.000 2.332 167 V HA -0.358 3.761 4.120 -0.001 0.000 0.248 167 V C 2.634 178.669 176.094 -0.099 0.000 1.055 167 V CA 2.241 64.506 62.300 -0.059 0.000 1.038 167 V CB -1.072 30.724 31.823 -0.045 0.000 0.651 167 V HN 0.720 nan 8.190 nan 0.000 0.450 168 c N -0.860 117.634 118.600 -0.177 0.000 2.476 168 c HA -0.082 4.487 4.570 -0.001 0.000 0.278 168 c C 2.919 176.880 174.090 -0.215 0.000 1.274 168 c CA 1.054 57.240 56.329 -0.238 0.000 1.713 168 c CB -1.050 41.229 42.510 -0.386 0.000 2.039 168 c HN 0.540 nan 8.230 nan 0.000 0.484 169 R N 0.956 121.322 120.500 -0.224 0.000 2.103 169 R HA -0.185 4.155 4.340 -0.001 0.000 0.242 169 R C 2.132 178.374 176.300 -0.096 0.000 1.142 169 R CA 2.373 58.393 56.100 -0.134 0.000 0.960 169 R CB -0.435 29.831 30.300 -0.058 0.000 0.858 169 R HN 0.737 nan 8.270 nan 0.000 0.439 170 T N -2.768 111.743 114.554 -0.072 0.000 2.978 170 T HA 0.146 4.495 4.350 -0.001 0.000 0.262 170 T C 1.673 176.354 174.700 -0.032 0.000 1.063 170 T CA 0.575 62.651 62.100 -0.040 0.000 1.140 170 T CB -0.001 68.856 68.868 -0.018 0.000 0.886 170 T HN 0.239 nan 8.240 nan 0.000 0.470 171 A N 1.236 124.030 122.820 -0.044 0.000 2.215 171 A HA 0.436 4.756 4.320 -0.001 0.000 0.208 171 A C 1.750 179.334 177.584 0.000 0.000 1.296 171 A CA 0.831 52.863 52.037 -0.007 0.000 0.918 171 A CB -1.031 17.957 19.000 -0.019 0.000 0.806 171 A HN 1.051 nan 8.150 nan 0.000 0.490 172 S N -3.679 111.864 115.700 -0.261 0.000 2.026 172 S HA -0.139 4.331 4.470 -0.001 0.000 0.121 172 S C 1.175 175.705 174.600 -0.116 0.000 0.593 172 S CA 0.265 58.382 58.200 -0.138 0.000 1.663 172 S CB -1.629 61.571 63.200 -0.001 0.000 0.929 172 S HN 1.050 nan 8.310 nan 0.000 0.407 173 W N 4.370 125.676 121.300 0.010 0.000 2.611 173 W HA 0.321 4.980 4.660 -0.000 0.000 0.251 173 W C 0.613 177.119 176.519 -0.021 0.000 1.265 173 W CA 0.734 58.075 57.345 -0.008 0.000 1.295 173 W CB -0.735 28.715 29.460 -0.017 0.000 1.129 173 W HN 0.593 nan 8.180 nan 0.000 0.630 174 R N 0.181 120.429 120.500 -0.420 0.000 2.831 174 R HA 0.502 4.841 4.340 -0.001 0.000 0.266 174 R C -1.245 174.894 176.300 -0.268 0.000 1.051 174 R CA -0.936 54.968 56.100 -0.327 0.000 0.943 174 R CB 0.723 30.676 30.300 -0.578 0.000 1.228 174 R HN -0.136 nan 8.270 nan 0.000 0.467 175 Q N 0.624 120.333 119.800 -0.151 0.000 2.303 175 Q HA 0.371 4.710 4.340 -0.001 0.000 0.257 175 Q C -0.943 175.063 176.000 0.010 0.000 0.941 175 Q CA -0.820 54.946 55.803 -0.062 0.000 0.931 175 Q CB 2.154 30.879 28.738 -0.023 0.000 1.215 175 Q HN 0.360 nan 8.270 nan 0.000 0.437 176 V N 3.212 123.161 119.914 0.058 0.000 2.339 176 V HA 0.303 4.422 4.120 -0.001 0.000 0.261 176 V C 0.408 176.629 176.094 0.211 0.000 1.058 176 V CA -0.586 61.813 62.300 0.165 0.000 0.897 176 V CB 0.379 32.216 31.823 0.024 0.000 1.052 176 V HN 0.895 nan 8.190 nan 0.000 0.480 177 A N 4.203 127.147 122.820 0.208 0.000 2.536 177 A HA 0.050 4.370 4.320 -0.001 0.000 0.234 177 A C 1.126 178.811 177.584 0.168 0.000 1.076 177 A CA 0.348 52.483 52.037 0.162 0.000 0.769 177 A CB -0.130 18.957 19.000 0.145 0.000 1.020 177 A HN 0.860 nan 8.150 nan 0.000 0.508 178 N N -0.848 117.866 118.700 0.023 0.000 2.422 178 N HA -0.006 4.734 4.740 -0.001 0.000 0.181 178 N C 0.925 176.358 175.510 -0.129 0.000 1.080 178 N CA 1.163 54.113 53.050 -0.167 0.000 0.893 178 N CB 0.102 38.499 38.487 -0.149 0.000 0.973 178 N HN 0.751 nan 8.380 nan 0.000 0.456 179 T N -1.640 112.909 114.554 -0.008 0.000 3.393 179 T HA 0.119 4.468 4.350 -0.001 0.000 0.248 179 T C 0.369 175.166 174.700 0.162 0.000 0.992 179 T CA -0.380 61.742 62.100 0.037 0.000 0.929 179 T CB -0.866 68.006 68.868 0.006 0.000 1.065 179 T HN 0.084 nan 8.240 nan 0.000 0.597 180 T N -0.838 113.797 114.554 0.136 0.000 2.896 180 T HA 0.701 5.051 4.350 -0.001 0.000 0.297 180 T C -0.751 174.078 174.700 0.215 0.000 1.108 180 T CA -1.104 61.116 62.100 0.200 0.000 1.004 180 T CB 1.600 70.600 68.868 0.220 0.000 1.159 180 T HN 0.195 nan 8.240 nan 0.000 0.499 181 L N 1.151 122.495 121.223 0.201 0.000 2.325 181 L HA 0.615 4.954 4.340 -0.001 0.000 0.278 181 L C 0.004 176.980 176.870 0.177 0.000 1.023 181 L CA -1.074 53.874 54.840 0.181 0.000 0.811 181 L CB 1.727 43.843 42.059 0.095 0.000 1.249 181 L HN 0.934 nan 8.230 nan 0.000 0.431 182 c N 3.880 122.553 118.600 0.121 0.000 2.239 182 c HA 0.854 5.424 4.570 -0.001 0.000 0.323 182 c C 0.265 174.372 174.090 0.029 0.000 1.205 182 c CA -0.408 55.929 56.329 0.014 0.000 1.584 182 c CB -0.657 41.798 42.510 -0.091 0.000 2.201 182 c HN 0.840 nan 8.230 nan 0.000 0.475 183 A N 4.639 127.508 122.820 0.082 0.000 2.469 183 A HA 1.049 5.369 4.320 -0.001 0.000 0.299 183 A C 0.120 177.743 177.584 0.066 0.000 1.098 183 A CA 0.297 52.341 52.037 0.012 0.000 0.737 183 A CB 1.452 20.339 19.000 -0.189 0.000 1.312 183 A HN 2.210 nan 8.150 nan 0.000 0.414 184 G N -0.795 108.014 108.800 0.014 0.000 2.347 184 G HA2 0.371 4.331 3.960 -0.001 0.000 0.224 184 G HA3 0.371 4.331 3.960 -0.001 0.000 0.224 184 G C -0.622 174.281 174.900 0.004 0.000 1.318 184 G CA 0.102 45.222 45.100 0.033 0.000 1.016 184 G HN 0.846 nan 8.290 nan 0.000 0.469 185 I N 0.063 120.638 120.570 0.008 0.000 3.621 185 I HA 0.487 4.657 4.170 -0.001 0.000 0.271 185 I C 1.837 177.957 176.117 0.005 0.000 0.643 185 I CA 0.961 62.258 61.300 -0.005 0.000 2.930 185 I CB -0.316 37.671 38.000 -0.022 0.000 1.514 185 I HN 0.882 nan 8.210 nan 0.000 0.526 186 G N -1.135 107.688 108.800 0.038 0.000 2.543 186 G HA2 0.457 4.416 3.960 -0.001 0.000 0.267 186 G HA3 0.457 4.416 3.960 -0.001 0.000 0.267 186 G C 0.709 175.613 174.900 0.007 0.000 1.406 186 G CA 0.202 45.342 45.100 0.066 0.000 1.048 186 G HN 0.964 nan 8.290 nan 0.000 0.548 187 G N -1.711 107.094 108.800 0.008 0.000 2.234 187 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.235 187 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.235 187 G C 0.428 174.822 174.900 -0.844 0.000 0.997 187 G CA 0.593 45.480 45.100 -0.355 0.000 0.623 187 G HN 0.782 nan 8.290 nan 0.000 0.514 188 R N 0.061 120.317 120.500 -0.407 0.000 2.522 188 R HA 0.622 4.962 4.340 -0.001 0.000 0.283 188 R C -1.815 174.473 176.300 -0.019 0.000 1.074 188 R CA -0.380 55.551 56.100 -0.282 0.000 0.925 188 R CB 2.156 32.354 30.300 -0.169 0.000 1.205 188 R HN 0.241 nan 8.270 nan 0.000 0.436 189 D N 0.448 120.910 120.400 0.103 0.000 2.783 189 D HA 0.109 4.749 4.640 -0.001 0.000 0.253 189 D C -1.107 175.326 176.300 0.222 0.000 1.206 189 D CA -0.317 53.795 54.000 0.187 0.000 0.740 189 D CB 1.505 42.445 40.800 0.233 0.000 1.313 189 D HN 0.400 nan 8.370 nan 0.000 0.427 190 T N -0.820 113.864 114.554 0.216 0.000 2.868 190 T HA 0.676 5.026 4.350 -0.001 0.000 0.292 190 T C 0.468 175.283 174.700 0.193 0.000 1.028 190 T CA -0.325 61.899 62.100 0.206 0.000 1.059 190 T CB 0.658 69.648 68.868 0.204 0.000 0.991 190 T HN 0.485 nan 8.240 nan 0.000 0.531 191 c N 0.138 118.861 118.600 0.206 0.000 3.235 191 c HA 0.565 5.135 4.570 -0.001 0.000 0.351 191 c C 0.136 174.390 174.090 0.272 0.000 1.520 191 c CA -0.909 55.550 56.329 0.217 0.000 1.474 191 c CB 0.768 43.390 42.510 0.185 0.000 2.019 191 c HN 1.112 nan 8.230 nan 0.000 0.446 192 H N -0.216 118.957 119.070 0.172 0.000 3.094 192 H HA 0.182 4.737 4.556 -0.001 0.000 0.320 192 H C 0.045 175.577 175.328 0.340 0.000 1.000 192 H CA 1.005 57.138 56.048 0.141 0.000 1.413 192 H CB -0.215 29.591 29.762 0.074 0.000 1.405 192 H HN 0.515 nan 8.280 nan 0.000 0.586 193 F N 1.882 121.783 119.950 -0.081 0.000 2.544 193 F HA -0.262 4.264 4.527 -0.001 0.000 0.389 193 F C 1.217 177.188 175.800 0.285 0.000 0.588 193 F CA 0.980 59.028 58.000 0.081 0.000 1.461 193 F CB -1.302 37.794 39.000 0.159 0.000 1.995 193 F HN 0.587 nan 8.300 nan 0.000 0.282 194 D N -0.149 120.466 120.400 0.359 0.000 2.354 194 D HA 0.131 4.771 4.640 -0.001 0.000 0.209 194 D C 0.920 177.371 176.300 0.252 0.000 1.015 194 D CA 0.734 54.921 54.000 0.311 0.000 0.867 194 D CB 0.168 41.116 40.800 0.246 0.000 0.933 194 D HN 0.185 nan 8.370 nan 0.000 0.520 195 S N -0.652 115.176 115.700 0.213 0.000 2.554 195 S HA 0.269 4.739 4.470 -0.001 0.000 0.290 195 S C 1.613 176.264 174.600 0.086 0.000 1.309 195 S CA 0.865 59.154 58.200 0.148 0.000 1.047 195 S CB 0.864 64.135 63.200 0.118 0.000 0.828 195 S HN 0.461 nan 8.310 nan 0.000 0.509 196 G N 1.517 110.362 108.800 0.074 0.000 2.267 196 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.257 196 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.257 196 G C 0.444 175.436 174.900 0.154 0.000 0.998 196 G CA 0.092 45.237 45.100 0.075 0.000 0.620 196 G HN 1.169 nan 8.290 nan 0.000 0.529 197 G N 1.177 110.089 108.800 0.186 0.000 2.569 197 G HA2 0.562 4.522 3.960 -0.001 0.000 0.249 197 G HA3 0.562 4.522 3.960 -0.001 0.000 0.249 197 G C -1.747 173.310 174.900 0.262 0.000 1.216 197 G CA -0.124 45.097 45.100 0.202 0.000 0.845 197 G HN 0.384 nan 8.290 nan 0.000 0.568 198 P HA 0.253 nan 4.420 nan 0.000 0.282 198 P C -0.901 176.560 177.300 0.269 0.000 1.249 198 P CA -0.586 62.724 63.100 0.349 0.000 0.806 198 P CB 1.907 33.730 31.700 0.205 0.000 0.984 199 L N 4.103 125.483 121.223 0.262 0.000 2.280 199 L HA 0.493 4.833 4.340 -0.001 0.000 0.287 199 L C -0.789 176.145 176.870 0.106 0.000 1.023 199 L CA -0.448 54.424 54.840 0.053 0.000 0.819 199 L CB 0.224 42.181 42.059 -0.170 0.000 1.212 199 L HN 0.220 nan 8.230 nan 0.000 0.420 200 I N 4.832 125.446 120.570 0.074 0.000 2.406 200 I HA 0.414 4.584 4.170 -0.001 0.000 0.290 200 I C -0.899 175.238 176.117 0.034 0.000 0.999 200 I CA -0.473 60.885 61.300 0.096 0.000 1.124 200 I CB 1.593 39.656 38.000 0.104 0.000 1.289 200 I HN 0.539 nan 8.210 nan 0.000 0.441 201 c N 5.873 124.491 118.600 0.029 0.000 2.322 201 c HA 0.485 5.055 4.570 -0.001 0.000 0.324 201 c C 0.346 174.443 174.090 0.011 0.000 1.249 201 c CA -0.834 55.494 56.329 -0.000 0.000 1.453 201 c CB -0.309 42.186 42.510 -0.025 0.000 2.145 201 c HN 0.976 nan 8.230 nan 0.000 0.466 208 I N 1.285 121.907 120.570 0.087 0.000 2.525 208 I HA 0.484 4.654 4.170 -0.001 0.000 0.301 208 I C -0.569 175.673 176.117 0.210 0.000 0.992 208 I CA -1.726 59.651 61.300 0.128 0.000 1.162 208 I CB 1.287 39.337 38.000 0.083 0.000 1.332 208 I HN 0.000 nan 8.210 nan 0.000 0.458 209 F N 5.490 125.476 119.950 0.062 0.000 2.462 209 F HA 0.216 4.743 4.527 -0.000 0.000 0.360 209 F C 0.992 176.843 175.800 0.085 0.000 1.134 209 F CA 0.079 58.125 58.000 0.077 0.000 1.148 209 F CB 0.436 39.492 39.000 0.094 0.000 1.147 209 F HN 0.432 nan 8.300 nan 0.000 0.550 210 Q N 3.847 123.645 119.800 -0.003 0.000 2.431 210 Q HA 0.322 4.661 4.340 -0.001 0.000 0.244 210 Q C 0.748 176.639 176.000 -0.181 0.000 0.880 210 Q CA 0.618 56.353 55.803 -0.113 0.000 0.954 210 Q CB 1.114 29.827 28.738 -0.042 0.000 1.105 210 Q HN 0.748 nan 8.270 nan 0.000 0.558 211 G N 0.088 108.800 108.800 -0.147 0.000 2.695 211 G HA2 0.667 4.627 3.960 -0.001 0.000 0.290 211 G HA3 0.667 4.627 3.960 -0.001 0.000 0.290 211 G C -1.397 173.590 174.900 0.145 0.000 1.410 211 G CA -0.602 44.484 45.100 -0.022 0.000 0.844 211 G HN 0.007 nan 8.290 nan 0.000 0.478 212 I N 1.008 121.714 120.570 0.227 0.000 2.418 212 I HA 0.242 4.412 4.170 -0.001 0.000 0.287 212 I C 0.107 176.402 176.117 0.296 0.000 1.008 212 I CA -1.022 60.455 61.300 0.295 0.000 1.104 212 I CB 2.125 40.244 38.000 0.198 0.000 1.264 212 I HN 0.131 nan 8.210 nan 0.000 0.438 213 V N 5.244 125.349 119.914 0.319 0.000 2.539 213 V HA -0.090 4.030 4.120 -0.001 0.000 0.300 213 V C 0.952 177.067 176.094 0.035 0.000 1.019 213 V CA 0.838 63.185 62.300 0.079 0.000 1.160 213 V CB 0.639 32.556 31.823 0.157 0.000 0.901 213 V HN 0.982 nan 8.190 nan 0.000 0.481 214 S N 4.958 120.589 115.700 -0.114 0.000 3.066 214 S HA 0.353 4.823 4.470 -0.001 0.000 0.235 214 S C 0.052 174.788 174.600 0.226 0.000 0.995 214 S CA 0.130 58.410 58.200 0.134 0.000 0.835 214 S CB 0.494 63.777 63.200 0.139 0.000 0.814 214 S HN 0.902 nan 8.310 nan 0.000 0.594 215 W N -0.572 120.645 121.300 -0.139 0.000 2.874 215 W HA 0.614 5.274 4.660 -0.000 0.000 0.403 215 W C -0.223 176.220 176.519 -0.128 0.000 1.144 215 W CA -0.384 56.890 57.345 -0.118 0.000 1.175 215 W CB 0.193 29.581 29.460 -0.120 0.000 1.483 215 W HN 0.506 nan 8.180 nan 0.000 0.591 216 G N -0.241 108.737 108.800 0.297 0.000 2.393 216 G HA2 0.468 4.427 3.960 -0.001 0.000 0.264 216 G HA3 0.468 4.427 3.960 -0.001 0.000 0.264 216 G C -0.611 174.393 174.900 0.173 0.000 1.221 216 G CA -0.012 45.143 45.100 0.092 0.000 0.912 216 G HN 0.913 nan 8.290 nan 0.000 0.483 217 G N -1.594 107.264 108.800 0.097 0.000 2.621 217 G HA2 0.502 4.462 3.960 -0.001 0.000 0.271 217 G HA3 0.502 4.462 3.960 -0.001 0.000 0.271 217 G C -1.060 173.900 174.900 0.100 0.000 1.236 217 G CA -0.238 44.912 45.100 0.085 0.000 0.958 217 G HN 0.543 nan 8.290 nan 0.000 0.512 218 H N 0.449 119.577 119.070 0.096 0.000 2.887 218 H HA 0.393 4.949 4.556 -0.000 0.000 0.300 218 H C -1.889 173.445 175.328 0.011 0.000 1.038 218 H CA -1.554 54.516 56.048 0.036 0.000 1.352 218 H CB 1.207 30.974 29.762 0.009 0.000 1.473 218 H HN 0.276 nan 8.280 nan 0.000 0.503 219 P HA 0.136 nan 4.420 nan 0.000 0.312 219 P C -0.256 177.112 177.300 0.114 0.000 1.308 219 P CA -0.705 62.451 63.100 0.094 0.000 0.743 219 P CB 0.716 32.398 31.700 -0.029 0.000 1.364 220 c N -0.595 118.060 118.600 0.093 0.000 2.428 220 c HA 0.598 5.168 4.570 -0.001 0.000 0.362 220 c C -0.245 173.944 174.090 0.166 0.000 1.114 220 c CA -0.138 56.273 56.329 0.137 0.000 1.473 220 c CB -2.177 40.430 42.510 0.163 0.000 2.003 220 c HN 0.420 nan 8.230 nan 0.000 0.526 221 Q N 2.271 122.183 119.800 0.187 0.000 2.985 221 Q HA 0.210 4.549 4.340 -0.001 0.000 0.218 221 Q C -2.922 173.146 176.000 0.114 0.000 1.013 221 Q CA -0.796 55.088 55.803 0.135 0.000 0.946 221 Q CB 1.040 29.838 28.738 0.100 0.000 2.194 221 Q HN 0.483 nan 8.270 nan 0.000 0.539 222 P HA 0.081 nan 4.420 nan 0.000 0.271 222 P C 0.641 177.975 177.300 0.056 0.000 1.216 222 P CA 1.184 64.325 63.100 0.067 0.000 0.776 222 P CB 0.645 32.379 31.700 0.057 0.000 0.881 223 G N 1.980 110.805 108.800 0.043 0.000 2.168 223 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.263 223 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.263 223 G C -0.066 174.855 174.900 0.034 0.000 0.977 223 G CA 0.049 45.169 45.100 0.034 0.000 0.659 223 G HN 0.639 nan 8.290 nan 0.000 0.533 224 E N 0.775 121.002 120.200 0.045 0.000 2.795 224 E HA 0.336 4.686 4.350 -0.001 0.000 0.226 224 E C -2.550 174.065 176.600 0.025 0.000 1.088 224 E CA -1.754 54.671 56.400 0.042 0.000 0.812 224 E CB 1.803 31.549 29.700 0.077 0.000 1.328 224 E HN 0.292 nan 8.360 nan 0.000 0.410 225 P HA 0.146 nan 4.420 nan 0.000 0.275 225 P C 0.198 177.458 177.300 -0.067 0.000 1.266 225 P CA -0.413 62.681 63.100 -0.012 0.000 0.793 225 P CB 0.698 32.382 31.700 -0.027 0.000 1.074 226 G N -0.886 107.906 108.800 -0.013 0.000 2.425 226 G HA2 0.514 4.474 3.960 -0.001 0.000 0.302 226 G HA3 0.514 4.474 3.960 -0.001 0.000 0.302 226 G C -1.131 173.607 174.900 -0.271 0.000 1.159 226 G CA -0.491 44.509 45.100 -0.167 0.000 0.865 226 G HN 0.330 nan 8.290 nan 0.000 0.515 227 V N 1.385 120.882 119.914 -0.695 0.000 2.417 227 V HA 0.401 4.521 4.120 -0.001 0.000 0.291 227 V C -1.130 174.610 176.094 -0.590 0.000 1.024 227 V CA -0.691 61.222 62.300 -0.644 0.000 0.861 227 V CB 0.688 31.769 31.823 -1.237 0.000 0.985 227 V HN 0.591 nan 8.190 nan 0.000 0.436 228 Y N 1.139 121.352 120.300 -0.146 0.000 2.393 228 Y HA 0.467 5.017 4.550 -0.000 0.000 0.341 228 Y C 0.944 176.856 175.900 0.020 0.000 0.988 228 Y CA -0.946 57.134 58.100 -0.033 0.000 1.078 228 Y CB 1.668 40.125 38.460 -0.005 0.000 1.203 228 Y HN 0.548 nan 8.280 nan 0.000 0.453 229 T N 3.250 117.900 114.554 0.161 0.000 2.867 229 T HA 0.015 4.365 4.350 -0.001 0.000 0.297 229 T C 0.147 174.934 174.700 0.144 0.000 0.989 229 T CA -0.302 61.879 62.100 0.136 0.000 1.159 229 T CB 0.007 68.887 68.868 0.020 0.000 0.928 229 T HN 0.394 nan 8.240 nan 0.000 0.538 230 K N 4.077 124.608 120.400 0.218 0.000 2.228 230 K HA 0.177 4.497 4.320 -0.001 0.000 0.284 230 K C 1.172 177.921 176.600 0.248 0.000 1.088 230 K CA -0.367 56.034 56.287 0.191 0.000 0.941 230 K CB -0.016 32.593 32.500 0.182 0.000 1.158 230 K HN 0.388 nan 8.250 nan 0.000 0.438 231 V N 5.355 125.307 119.914 0.064 0.000 2.324 231 V HA -0.305 3.815 4.120 -0.001 0.000 0.250 231 V C 1.774 177.963 176.094 0.159 0.000 1.060 231 V CA 1.849 64.150 62.300 0.001 0.000 1.042 231 V CB -0.765 30.800 31.823 -0.429 0.000 0.650 231 V HN 0.797 nan 8.190 nan 0.000 0.450 232 F N 1.836 121.792 119.950 0.010 0.000 2.091 232 F HA -0.230 4.296 4.527 -0.001 0.000 0.299 232 F C 2.084 177.901 175.800 0.029 0.000 1.103 232 F CA 2.180 60.190 58.000 0.016 0.000 1.228 232 F CB -0.502 38.492 39.000 -0.011 0.000 0.984 232 F HN 0.234 nan 8.300 nan 0.000 0.477 233 D N -1.273 119.095 120.400 -0.052 0.000 2.309 233 D HA -0.189 4.451 4.640 -0.001 0.000 0.212 233 D C 1.197 177.259 176.300 -0.397 0.000 0.968 233 D CA 1.245 55.073 54.000 -0.286 0.000 0.882 233 D CB -0.389 40.262 40.800 -0.248 0.000 0.918 233 D HN 0.443 nan 8.370 nan 0.000 0.503 234 Y N -0.273 119.980 120.300 -0.078 0.000 2.555 234 Y HA 0.276 4.825 4.550 -0.000 0.000 0.259 234 Y C 1.854 177.782 175.900 0.045 0.000 1.179 234 Y CA -0.305 57.816 58.100 0.034 0.000 1.230 234 Y CB 0.087 38.620 38.460 0.122 0.000 1.146 234 Y HN -0.104 nan 8.280 nan 0.000 0.526 235 L N -0.220 120.999 121.223 -0.005 0.000 2.012 235 L HA -0.266 4.074 4.340 -0.001 0.000 0.210 235 L C 1.806 178.659 176.870 -0.029 0.000 1.073 235 L CA 1.533 56.350 54.840 -0.037 0.000 0.748 235 L CB -0.201 41.763 42.059 -0.159 0.000 0.891 235 L HN 0.273 nan 8.230 nan 0.000 0.431 236 D N -1.054 119.314 120.400 -0.052 0.000 2.117 236 D HA -0.238 4.401 4.640 -0.001 0.000 0.197 236 D C 1.696 178.013 176.300 0.028 0.000 0.987 236 D CA 1.139 55.120 54.000 -0.032 0.000 0.829 236 D CB -0.174 40.601 40.800 -0.043 0.000 0.961 236 D HN 0.394 nan 8.370 nan 0.000 0.460 237 W N 1.797 123.058 121.300 -0.066 0.000 2.333 237 W HA -0.142 4.518 4.660 -0.001 0.000 0.316 237 W C 2.221 178.693 176.519 -0.080 0.000 1.215 237 W CA 1.176 58.501 57.345 -0.035 0.000 1.278 237 W CB -0.684 28.819 29.460 0.072 0.000 1.154 237 W HN -0.120 nan 8.180 nan 0.000 0.486 238 I N 0.778 121.299 120.570 -0.082 0.000 2.091 238 I HA -0.414 3.755 4.170 -0.001 0.000 0.239 238 I C 2.463 178.317 176.117 -0.438 0.000 1.061 238 I CA 2.070 63.173 61.300 -0.327 0.000 1.317 238 I CB -0.747 37.213 38.000 -0.066 0.000 1.031 238 I HN -0.043 nan 8.210 nan 0.000 0.401 239 K N 0.341 120.579 120.400 -0.271 0.000 2.057 239 K HA -0.133 4.187 4.320 -0.001 0.000 0.207 239 K C 2.315 178.725 176.600 -0.316 0.000 1.049 239 K CA 1.715 57.840 56.287 -0.269 0.000 0.931 239 K CB -0.229 32.177 32.500 -0.157 0.000 0.714 239 K HN 0.208 nan 8.250 nan 0.000 0.440 240 S N 1.118 116.638 115.700 -0.299 0.000 2.356 240 S HA -0.101 4.369 4.470 -0.001 0.000 0.223 240 S C 1.950 176.302 174.600 -0.413 0.000 1.032 240 S CA 0.964 58.994 58.200 -0.283 0.000 1.005 240 S CB -0.149 62.932 63.200 -0.197 0.000 0.867 240 S HN 0.160 nan 8.310 nan 0.000 0.449 241 I N 1.693 121.869 120.570 -0.657 0.000 2.179 241 I HA -0.136 4.034 4.170 -0.001 0.000 0.242 241 I C 2.185 177.821 176.117 -0.801 0.000 1.088 241 I CA 1.361 62.152 61.300 -0.848 0.000 1.357 241 I CB -1.204 36.034 38.000 -1.270 0.000 1.051 241 I HN 0.285 nan 8.210 nan 0.000 0.409 242 I N 0.974 120.995 120.570 -0.916 0.000 2.286 242 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 242 I C 2.619 178.483 176.117 -0.421 0.000 1.115 242 I CA 1.263 61.974 61.300 -0.981 0.000 1.392 242 I CB -0.389 36.982 38.000 -1.050 0.000 1.065 242 I HN 0.126 nan 8.210 nan 0.000 0.418 243 A N 0.113 122.740 122.820 -0.322 0.000 2.067 243 A HA 0.113 4.433 4.320 -0.001 0.000 0.219 243 A C 1.776 179.291 177.584 -0.115 0.000 1.158 243 A CA 1.418 53.352 52.037 -0.171 0.000 0.661 243 A CB -0.406 18.505 19.000 -0.148 0.000 0.801 243 A HN 0.581 nan 8.150 nan 0.000 0.452 244 G N -1.108 107.601 108.800 -0.152 0.000 2.240 244 G HA2 0.086 4.045 3.960 -0.001 0.000 0.181 244 G HA3 0.086 4.045 3.960 -0.001 0.000 0.181 244 G C -1.519 173.318 174.900 -0.104 0.000 1.028 244 G CA 0.020 45.070 45.100 -0.084 0.000 0.760 244 G HN 0.735 nan 8.290 nan 0.000 0.508 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 63.056 63.100 -0.073 0.000 0.800 245 P CB 0.000 31.669 31.700 -0.051 0.000 0.726