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 2p0r_1_A DATA FIRST_RESID 19 DATA SEQUENCE ARITHSSGQS FEQMRQECLQ RGTLFEDADF PASNSSLFYS ERPQIPFVWK DATA SEQUENCE RPGEIVKNPE FILGGATRTD ICQGELGDCW LLAAIASLTL NQKALARVIP DATA SEQUENCE QDQSFGPGYA GIFHFQFWQH SEWLDVVIDD RLPTFRDRLV FLHSADHNEF DATA SEQUENCE WSALLEKAYA KLNGSYEALK GGSAIEAMED FTGGVAETFQ TKEAPENFYE DATA SEQUENCE ILEKALKRGS LLGCFIDTRS AAESEARTPF GLIKGHAYSV TGIDQVSFRG DATA SEQUENCE QRIELIRIRN PWGQVEWNGS WSDSSPEWRS VGPAEQKRLC HTALDDGEFW DATA SEQUENCE MAFKDFKAHF DKVEICNLT 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 19 A HA 0.000 nan 4.320 nan 0.000 0.244 19 A C 0.000 177.645 177.584 0.102 0.000 1.274 19 A CA 0.000 52.109 52.037 0.120 0.000 0.836 19 A CB 0.000 19.038 19.000 0.063 0.000 0.831 20 R N 3.215 123.783 120.500 0.113 0.000 2.442 20 R HA 0.458 4.805 4.340 0.011 0.000 0.291 20 R C -0.303 176.042 176.300 0.075 0.000 1.069 20 R CA -0.334 55.811 56.100 0.075 0.000 1.022 20 R CB 0.244 30.576 30.300 0.054 0.000 0.976 20 R HN 0.644 nan 8.270 nan 0.000 0.443 21 I N 4.161 124.767 120.570 0.060 0.000 2.752 21 I HA -0.101 4.075 4.170 0.011 0.000 0.289 21 I C 1.379 177.542 176.117 0.077 0.000 1.197 21 I CA 0.813 62.155 61.300 0.070 0.000 1.432 21 I CB 1.074 39.107 38.000 0.056 0.000 1.359 21 I HN 0.844 nan 8.210 nan 0.000 0.571 22 T N 0.973 115.592 114.554 0.109 0.000 3.058 22 T HA 0.067 4.424 4.350 0.011 0.000 0.278 22 T C 0.479 175.257 174.700 0.130 0.000 0.974 22 T CA -0.256 61.902 62.100 0.096 0.000 0.893 22 T CB -0.199 68.722 68.868 0.089 0.000 1.138 22 T HN 0.546 nan 8.240 nan 0.000 0.529 23 H N 2.203 121.315 119.070 0.070 0.000 2.683 23 H HA 0.266 4.828 4.556 0.011 0.000 0.339 23 H C 1.567 176.935 175.328 0.068 0.000 1.081 23 H CA 0.669 56.772 56.048 0.091 0.000 1.432 23 H CB 1.858 31.687 29.762 0.111 0.000 1.462 23 H HN 0.376 nan 8.280 nan 0.000 0.557 24 S N 2.239 117.719 115.700 -0.366 0.000 2.400 24 S HA -0.238 4.238 4.470 0.011 0.000 0.232 24 S C 2.244 176.786 174.600 -0.097 0.000 1.025 24 S CA 1.272 59.352 58.200 -0.200 0.000 0.993 24 S CB -0.461 62.607 63.200 -0.220 0.000 0.808 24 S HN 0.696 nan 8.310 nan 0.000 0.478 25 S N 1.385 117.053 115.700 -0.053 0.000 2.419 25 S HA 0.156 4.633 4.470 0.011 0.000 0.235 25 S C 1.939 176.595 174.600 0.092 0.000 1.019 25 S CA 1.250 59.512 58.200 0.104 0.000 0.982 25 S CB -1.407 61.962 63.200 0.282 0.000 0.789 25 S HN 1.708 nan 8.310 nan 0.000 0.490 26 G N -0.060 108.801 108.800 0.102 0.000 2.179 26 G HA2 -0.312 3.655 3.960 0.011 0.000 0.260 26 G HA3 -0.312 3.655 3.960 0.011 0.000 0.260 26 G C -0.062 174.882 174.900 0.074 0.000 0.977 26 G CA 0.432 45.576 45.100 0.073 0.000 0.641 26 G HN 0.800 nan 8.290 nan 0.000 0.533 27 Q N 1.031 120.895 119.800 0.107 0.000 2.260 27 Q HA 0.641 4.988 4.340 0.011 0.000 0.242 27 Q C 0.779 176.778 176.000 -0.001 0.000 0.932 27 Q CA 0.313 56.139 55.803 0.040 0.000 0.891 27 Q CB 1.001 29.762 28.738 0.038 0.000 1.222 27 Q HN 0.733 nan 8.270 nan 0.000 0.453 28 S N 2.428 118.094 115.700 -0.057 0.000 2.616 28 S HA 0.191 4.667 4.470 0.011 0.000 0.277 28 S C 0.701 175.194 174.600 -0.177 0.000 1.234 28 S CA -0.648 57.506 58.200 -0.078 0.000 1.028 28 S CB 0.471 63.631 63.200 -0.066 0.000 0.988 28 S HN 0.760 nan 8.310 nan 0.000 0.522 29 F N 2.291 122.039 119.950 -0.337 0.000 2.085 29 F HA -0.193 4.341 4.527 0.011 0.000 0.299 29 F C 2.145 177.675 175.800 -0.450 0.000 1.096 29 F CA 2.325 60.024 58.000 -0.502 0.000 1.227 29 F CB -0.303 38.210 39.000 -0.812 0.000 0.983 29 F HN 0.710 nan 8.300 nan 0.000 0.482 30 E N 0.249 120.141 120.200 -0.513 0.000 2.106 30 E HA -0.206 4.150 4.350 0.011 0.000 0.192 30 E C 2.205 178.548 176.600 -0.428 0.000 0.984 30 E CA 1.384 57.472 56.400 -0.520 0.000 0.806 30 E CB -0.499 29.069 29.700 -0.219 0.000 0.750 30 E HN 0.665 nan 8.360 nan 0.000 0.458 31 Q N 0.140 119.755 119.800 -0.308 0.000 1.990 31 Q HA -0.045 4.301 4.340 0.011 0.000 0.200 31 Q C 2.350 178.193 176.000 -0.262 0.000 0.980 31 Q CA 1.355 57.023 55.803 -0.226 0.000 0.832 31 Q CB -0.127 28.523 28.738 -0.146 0.000 0.897 31 Q HN 0.237 nan 8.270 nan 0.000 0.427 32 M N -0.020 119.389 119.600 -0.319 0.000 2.108 32 M HA -0.216 4.271 4.480 0.011 0.000 0.261 32 M C 2.328 178.379 176.300 -0.416 0.000 1.066 32 M CA 1.440 56.542 55.300 -0.331 0.000 1.107 32 M CB -0.321 32.004 32.600 -0.459 0.000 1.356 32 M HN 0.126 nan 8.290 nan 0.000 0.406 33 R N 0.084 120.207 120.500 -0.628 0.000 2.096 33 R HA -0.206 4.140 4.340 0.011 0.000 0.235 33 R C 2.171 178.234 176.300 -0.395 0.000 1.127 33 R CA 1.648 57.370 56.100 -0.630 0.000 0.968 33 R CB -0.033 29.687 30.300 -0.966 0.000 0.861 33 R HN 0.233 nan 8.270 nan 0.000 0.440 34 Q N 0.400 119.998 119.800 -0.336 0.000 2.137 34 Q HA -0.132 4.215 4.340 0.011 0.000 0.198 34 Q C 1.663 177.566 176.000 -0.162 0.000 0.960 34 Q CA 1.740 57.407 55.803 -0.227 0.000 0.847 34 Q CB 0.027 28.646 28.738 -0.199 0.000 0.915 34 Q HN 0.297 nan 8.270 nan 0.000 0.448 35 E N -0.675 119.434 120.200 -0.151 0.000 2.049 35 E HA -0.200 4.157 4.350 0.011 0.000 0.198 35 E C 1.821 178.370 176.600 -0.085 0.000 1.007 35 E CA 1.947 58.288 56.400 -0.098 0.000 0.809 35 E CB -0.689 28.965 29.700 -0.075 0.000 0.749 35 E HN 0.443 nan 8.360 nan 0.000 0.450 36 C N -0.035 119.204 119.300 -0.102 0.000 2.429 36 C HA -0.057 4.409 4.460 0.011 0.000 0.277 36 C C 2.703 177.634 174.990 -0.097 0.000 1.262 36 C CA 0.709 59.678 59.018 -0.082 0.000 1.733 36 C CB -1.134 26.553 27.740 -0.089 0.000 2.010 36 C HN 0.471 nan 8.230 nan 0.000 0.483 37 L N 0.155 121.299 121.223 -0.131 0.000 2.046 37 L HA -0.207 4.140 4.340 0.011 0.000 0.208 37 L C 2.738 179.562 176.870 -0.075 0.000 1.077 37 L CA 1.596 56.369 54.840 -0.111 0.000 0.747 37 L CB -0.702 41.278 42.059 -0.131 0.000 0.896 37 L HN 0.328 nan 8.230 nan 0.000 0.432 38 Q N 0.305 120.061 119.800 -0.075 0.000 2.020 38 Q HA -0.180 4.167 4.340 0.011 0.000 0.202 38 Q C 2.289 178.265 176.000 -0.041 0.000 0.982 38 Q CA 1.701 57.471 55.803 -0.054 0.000 0.838 38 Q CB -0.057 28.648 28.738 -0.055 0.000 0.899 38 Q HN 0.208 nan 8.270 nan 0.000 0.423 39 R N -1.316 119.160 120.500 -0.040 0.000 2.152 39 R HA -0.005 4.342 4.340 0.011 0.000 0.232 39 R C 0.787 177.073 176.300 -0.024 0.000 1.117 39 R CA 0.832 56.915 56.100 -0.028 0.000 0.981 39 R CB -0.148 30.137 30.300 -0.024 0.000 0.870 39 R HN 0.504 nan 8.270 nan 0.000 0.451 40 G N 1.174 109.955 108.800 -0.032 0.000 2.171 40 G HA2 -0.264 3.702 3.960 0.011 0.000 0.238 40 G HA3 -0.264 3.702 3.960 0.011 0.000 0.238 40 G C 0.130 175.019 174.900 -0.018 0.000 1.039 40 G CA 0.431 45.517 45.100 -0.024 0.000 0.759 40 G HN 0.474 nan 8.290 nan 0.000 0.501 41 T N -2.180 112.358 114.554 -0.026 0.000 2.927 41 T HA 0.817 5.173 4.350 0.011 0.000 0.286 41 T C 0.236 174.918 174.700 -0.031 0.000 1.040 41 T CA -1.071 61.019 62.100 -0.017 0.000 1.010 41 T CB 2.290 71.152 68.868 -0.011 0.000 1.177 41 T HN 0.528 nan 8.240 nan 0.000 0.546 42 L N 0.996 122.212 121.223 -0.013 0.000 2.334 42 L HA 0.535 4.882 4.340 0.011 0.000 0.275 42 L C -0.220 176.674 176.870 0.041 0.000 1.036 42 L CA -1.219 53.613 54.840 -0.013 0.000 0.807 42 L CB 1.114 43.188 42.059 0.025 0.000 1.231 42 L HN 0.673 nan 8.230 nan 0.000 0.438 43 F N 2.281 122.173 119.950 -0.096 0.000 2.504 43 F HA 0.135 4.668 4.527 0.011 0.000 0.369 43 F C 0.200 176.005 175.800 0.009 0.000 1.082 43 F CA -0.137 57.826 58.000 -0.062 0.000 1.216 43 F CB 0.314 39.256 39.000 -0.096 0.000 1.108 43 F HN 0.407 nan 8.300 nan 0.000 0.554 44 E N 4.559 124.375 120.200 -0.640 0.000 2.133 44 E HA 0.087 4.444 4.350 0.011 0.000 0.274 44 E C -1.254 174.761 176.600 -0.975 0.000 0.930 44 E CA -0.853 55.188 56.400 -0.599 0.000 0.770 44 E CB 1.024 30.555 29.700 -0.282 0.000 1.104 44 E HN 0.456 nan 8.360 nan 0.000 0.403 45 D N 2.560 122.530 120.400 -0.716 0.000 2.338 45 D HA 0.115 4.761 4.640 0.011 0.000 0.255 45 D C 0.538 176.792 176.300 -0.078 0.000 1.237 45 D CA -0.041 53.752 54.000 -0.347 0.000 0.883 45 D CB 1.301 42.188 40.800 0.145 0.000 1.087 45 D HN 0.544 nan 8.370 nan 0.000 0.485 46 A N 4.069 126.902 122.820 0.020 0.000 2.066 46 A HA -0.119 4.208 4.320 0.011 0.000 0.218 46 A C 1.484 179.084 177.584 0.027 0.000 1.157 46 A CA 0.918 52.957 52.037 0.003 0.000 0.670 46 A CB 0.105 19.110 19.000 0.010 0.000 0.804 46 A HN 0.525 nan 8.150 nan 0.000 0.453 47 D N -2.275 118.190 120.400 0.108 0.000 2.346 47 D HA 0.127 4.774 4.640 0.011 0.000 0.206 47 D C -0.458 175.986 176.300 0.240 0.000 1.001 47 D CA 0.563 54.629 54.000 0.110 0.000 0.871 47 D CB 0.201 41.046 40.800 0.074 0.000 0.943 47 D HN 0.345 nan 8.370 nan 0.000 0.518 48 F N 2.436 122.417 119.950 0.053 0.000 2.809 48 F HA 0.300 4.833 4.527 0.011 0.000 0.369 48 F C -2.535 173.231 175.800 -0.057 0.000 1.225 48 F CA -2.613 55.408 58.000 0.035 0.000 1.201 48 F CB 1.247 40.315 39.000 0.112 0.000 1.527 48 F HN -0.288 nan 8.300 nan 0.000 0.565 49 P HA 0.199 nan 4.420 nan 0.000 0.274 49 P C -0.523 176.294 177.300 -0.805 0.000 1.237 49 P CA -0.339 62.515 63.100 -0.410 0.000 0.793 49 P CB 1.129 32.647 31.700 -0.302 0.000 0.977 50 A N 1.617 123.910 122.820 -0.879 0.000 3.030 50 A HA 0.426 4.752 4.320 0.011 0.000 0.273 50 A C 0.639 177.286 177.584 -1.560 0.000 1.841 50 A CA 0.270 51.264 52.037 -1.739 0.000 1.479 50 A CB -1.587 16.865 19.000 -0.912 0.000 1.048 50 A HN 0.644 nan 8.150 nan 0.000 0.612 51 S N -0.364 114.643 115.700 -1.154 0.000 2.672 51 S HA 0.353 4.829 4.470 0.011 0.000 0.271 51 S C 0.440 174.987 174.600 -0.088 0.000 1.171 51 S CA -0.616 57.341 58.200 -0.405 0.000 0.817 51 S CB 0.445 63.479 63.200 -0.276 0.000 1.150 51 S HN 0.192 nan 8.310 nan 0.000 0.478 52 N N 1.512 120.228 118.700 0.026 0.000 2.289 52 N HA -0.066 4.680 4.740 0.011 0.000 0.184 52 N C 1.891 177.433 175.510 0.053 0.000 1.016 52 N CA 1.689 54.788 53.050 0.082 0.000 0.872 52 N CB -0.503 38.045 38.487 0.102 0.000 0.973 52 N HN 0.741 nan 8.380 nan 0.000 0.433 53 S N -1.418 114.289 115.700 0.012 0.000 2.453 53 S HA 0.073 4.549 4.470 0.011 0.000 0.231 53 S C 1.832 176.451 174.600 0.031 0.000 1.005 53 S CA 0.688 58.912 58.200 0.040 0.000 0.949 53 S CB -0.149 63.064 63.200 0.021 0.000 0.774 53 S HN 0.069 nan 8.310 nan 0.000 0.510 54 S N 1.344 116.993 115.700 -0.085 0.000 2.496 54 S HA 0.305 4.782 4.470 0.011 0.000 0.224 54 S C 1.535 176.219 174.600 0.140 0.000 0.996 54 S CA 0.413 58.523 58.200 -0.150 0.000 0.927 54 S CB -0.307 62.363 63.200 -0.884 0.000 0.774 54 S HN 0.455 nan 8.310 nan 0.000 0.524 55 L N -0.719 120.511 121.223 0.012 0.000 2.056 55 L HA 0.237 4.583 4.340 0.011 0.000 0.202 55 L C -0.212 176.263 176.870 -0.657 0.000 1.086 55 L CA 0.886 55.488 54.840 -0.398 0.000 0.758 55 L CB -0.119 41.526 42.059 -0.690 0.000 0.912 55 L HN 0.208 nan 8.230 nan 0.000 0.446 56 F N -2.009 117.952 119.950 0.018 0.000 2.576 56 F HA 0.252 4.786 4.527 0.010 0.000 0.313 56 F C 0.407 176.195 175.800 -0.020 0.000 1.078 56 F CA -1.171 56.781 58.000 -0.080 0.000 0.921 56 F CB 1.209 40.142 39.000 -0.111 0.000 1.232 56 F HN -0.031 nan 8.300 nan 0.000 0.459 57 Y N -1.268 119.184 120.300 0.253 0.000 2.522 57 Y HA 0.132 4.688 4.550 0.011 0.000 0.277 57 Y C 1.807 177.786 175.900 0.132 0.000 1.104 57 Y CA 0.535 58.728 58.100 0.156 0.000 1.260 57 Y CB -0.963 37.569 38.460 0.121 0.000 1.151 57 Y HN 0.408 nan 8.280 nan 0.000 0.539 58 S N 0.243 115.904 115.700 -0.064 0.000 2.527 58 S HA 0.126 4.602 4.470 0.011 0.000 0.222 58 S C 0.076 174.690 174.600 0.023 0.000 0.985 58 S CA 0.335 58.572 58.200 0.061 0.000 0.921 58 S CB -0.736 62.425 63.200 -0.064 0.000 0.772 58 S HN 0.726 nan 8.310 nan 0.000 0.529 59 E N -0.734 119.470 120.200 0.006 0.000 2.389 59 E HA 0.357 4.714 4.350 0.011 0.000 0.281 59 E C -1.458 175.166 176.600 0.040 0.000 1.111 59 E CA -1.238 55.165 56.400 0.004 0.000 0.869 59 E CB 0.433 30.098 29.700 -0.057 0.000 1.259 59 E HN 0.058 nan 8.360 nan 0.000 0.434 60 R N 0.941 121.474 120.500 0.055 0.000 2.641 60 R HA 0.349 4.696 4.340 0.011 0.000 0.269 60 R C -1.991 174.354 176.300 0.075 0.000 1.074 60 R CA -1.456 54.706 56.100 0.103 0.000 1.133 60 R CB 0.031 30.383 30.300 0.087 0.000 1.029 60 R HN 0.421 nan 8.270 nan 0.000 0.488 61 P HA 0.086 nan 4.420 nan 0.000 0.277 61 P C -0.632 176.714 177.300 0.076 0.000 1.240 61 P CA -0.273 62.925 63.100 0.163 0.000 0.798 61 P CB 0.755 32.774 31.700 0.531 0.000 0.979 62 Q N 0.424 120.217 119.800 -0.011 0.000 2.432 62 Q HA 0.113 4.459 4.340 0.011 0.000 0.205 62 Q C 0.835 176.767 176.000 -0.114 0.000 0.945 62 Q CA 0.529 56.299 55.803 -0.056 0.000 0.924 62 Q CB -0.347 28.345 28.738 -0.076 0.000 1.016 62 Q HN 0.568 nan 8.270 nan 0.000 0.503 63 I N -2.772 117.675 120.570 -0.204 0.000 2.707 63 I HA 0.473 4.649 4.170 0.011 0.000 0.309 63 I C -2.342 173.580 176.117 -0.325 0.000 1.001 63 I CA -3.099 57.913 61.300 -0.480 0.000 1.129 63 I CB 1.189 38.447 38.000 -1.237 0.000 1.308 63 I HN -0.242 nan 8.210 nan 0.000 0.466 64 P HA 0.238 nan 4.420 nan 0.000 0.260 64 P C -0.874 176.397 177.300 -0.049 0.000 1.651 64 P CA 0.079 63.150 63.100 -0.048 0.000 1.139 64 P CB -0.391 31.342 31.700 0.055 0.000 1.756 65 F N 2.043 121.960 119.950 -0.054 0.000 2.529 65 F HA 0.091 4.625 4.527 0.011 0.000 0.365 65 F C 1.067 176.905 175.800 0.063 0.000 1.102 65 F CA 0.526 58.503 58.000 -0.038 0.000 1.271 65 F CB 0.761 39.717 39.000 -0.074 0.000 1.120 65 F HN 0.059 nan 8.300 nan 0.000 0.579 66 V N 3.716 123.764 119.914 0.223 0.000 2.483 66 V HA 0.197 4.323 4.120 0.011 0.000 0.297 66 V C -0.983 175.233 176.094 0.204 0.000 1.027 66 V CA -1.110 61.327 62.300 0.229 0.000 0.855 66 V CB 1.262 33.176 31.823 0.151 0.000 0.995 66 V HN 0.606 nan 8.190 nan 0.000 0.424 67 W N 4.529 125.907 121.300 0.131 0.000 2.287 67 W HA 0.585 5.252 4.660 0.011 0.000 0.313 67 W C 0.380 176.966 176.519 0.111 0.000 1.267 67 W CA -0.250 57.169 57.345 0.124 0.000 1.201 67 W CB 0.653 30.172 29.460 0.097 0.000 1.196 67 W HN 0.325 nan 8.180 nan 0.000 0.536 68 K N 3.161 123.732 120.400 0.285 0.000 2.468 68 K HA 0.438 4.765 4.320 0.011 0.000 0.252 68 K C -0.257 176.463 176.600 0.200 0.000 0.932 68 K CA -1.213 55.194 56.287 0.200 0.000 0.794 68 K CB 2.479 35.050 32.500 0.118 0.000 1.241 68 K HN 0.325 nan 8.250 nan 0.000 0.428 69 R N 1.784 122.395 120.500 0.185 0.000 2.641 69 R HA 0.076 4.423 4.340 0.011 0.000 0.269 69 R C -1.792 174.510 176.300 0.002 0.000 1.074 69 R CA -1.651 54.559 56.100 0.182 0.000 1.133 69 R CB 0.116 30.572 30.300 0.258 0.000 1.029 69 R HN 0.287 nan 8.270 nan 0.000 0.488 70 P HA -0.167 nan 4.420 nan 0.000 0.217 70 P C 1.163 178.160 177.300 -0.505 0.000 1.148 70 P CA 1.401 64.007 63.100 -0.823 0.000 0.828 70 P CB 0.098 30.819 31.700 -1.631 0.000 0.783 71 G N -0.010 108.625 108.800 -0.276 0.000 2.432 71 G HA2 -0.239 3.727 3.960 0.011 0.000 0.219 71 G HA3 -0.239 3.727 3.960 0.011 0.000 0.219 71 G C 1.304 176.175 174.900 -0.050 0.000 1.135 71 G CA 0.495 45.514 45.100 -0.136 0.000 0.767 71 G HN 0.323 nan 8.290 nan 0.000 0.550 72 E N -0.448 119.744 120.200 -0.014 0.000 2.435 72 E HA 0.124 4.480 4.350 0.011 0.000 0.195 72 E C 2.103 178.702 176.600 -0.001 0.000 1.029 72 E CA 0.027 56.435 56.400 0.014 0.000 0.865 72 E CB 0.126 29.857 29.700 0.051 0.000 0.833 72 E HN 0.517 nan 8.360 nan 0.000 0.510 73 I N 0.217 120.775 120.570 -0.020 0.000 2.628 73 I HA -0.022 4.154 4.170 0.011 0.000 0.255 73 I C 0.862 176.987 176.117 0.014 0.000 1.119 73 I CA 0.157 61.467 61.300 0.017 0.000 1.448 73 I CB 0.598 38.660 38.000 0.103 0.000 1.133 73 I HN -0.079 nan 8.210 nan 0.000 0.438 74 V N -2.661 117.262 119.914 0.016 0.000 3.102 74 V HA 0.392 4.519 4.120 0.011 0.000 0.312 74 V C 0.659 176.747 176.094 -0.011 0.000 1.135 74 V CA -0.953 61.359 62.300 0.021 0.000 1.022 74 V CB 2.047 33.940 31.823 0.117 0.000 1.056 74 V HN 0.058 nan 8.190 nan 0.000 0.436 75 K N 1.036 121.438 120.400 0.002 0.000 2.025 75 K HA 0.074 4.401 4.320 0.011 0.000 0.207 75 K C 0.478 177.070 176.600 -0.014 0.000 1.049 75 K CA 1.815 58.100 56.287 -0.003 0.000 0.933 75 K CB -0.020 32.485 32.500 0.009 0.000 0.714 75 K HN 0.869 nan 8.250 nan 0.000 0.438 76 N N 1.829 120.529 118.700 -0.000 0.000 2.851 76 N HA 0.216 4.962 4.740 0.011 0.000 0.248 76 N C -2.754 172.738 175.510 -0.031 0.000 1.221 76 N CA -1.464 51.580 53.050 -0.010 0.000 0.847 76 N CB 1.628 40.130 38.487 0.025 0.000 1.150 76 N HN 0.122 nan 8.380 nan 0.000 0.507 77 P HA 0.134 nan 4.420 nan 0.000 0.271 77 P C -0.753 176.388 177.300 -0.266 0.000 1.218 77 P CA 0.162 63.036 63.100 -0.378 0.000 0.780 77 P CB 1.206 32.207 31.700 -1.165 0.000 0.901 78 E N 1.143 121.365 120.200 0.037 0.000 2.331 78 E HA 0.164 4.520 4.350 0.011 0.000 0.275 78 E C 0.046 177.035 176.600 0.648 0.000 0.895 78 E CA -0.666 55.954 56.400 0.367 0.000 0.753 78 E CB 1.548 31.406 29.700 0.263 0.000 1.216 78 E HN 0.275 nan 8.360 nan 0.000 0.434 79 F N 2.242 122.593 119.950 0.668 0.000 2.022 79 F HA 0.116 4.650 4.527 0.011 0.000 0.293 79 F C 0.720 176.829 175.800 0.515 0.000 1.142 79 F CA 1.229 59.584 58.000 0.592 0.000 1.177 79 F CB 0.306 39.584 39.000 0.463 0.000 0.982 79 F HN 0.387 nan 8.300 nan 0.000 0.473 80 I N 1.234 122.028 120.570 0.374 0.000 2.474 80 I HA 0.334 4.510 4.170 0.011 0.000 0.294 80 I C -1.511 174.712 176.117 0.177 0.000 1.005 80 I CA -0.986 60.410 61.300 0.159 0.000 1.113 80 I CB 2.016 39.980 38.000 -0.059 0.000 1.289 80 I HN -0.042 nan 8.210 nan 0.000 0.436 81 L N 5.702 127.013 121.223 0.147 0.000 2.491 81 L HA 0.604 4.951 4.340 0.011 0.000 0.267 81 L C 0.310 177.222 176.870 0.069 0.000 0.971 81 L CA 0.127 55.032 54.840 0.109 0.000 0.857 81 L CB 1.430 43.557 42.059 0.113 0.000 1.226 81 L HN 0.800 nan 8.230 nan 0.000 0.408 82 G N 2.839 111.664 108.800 0.041 0.000 2.160 82 G HA2 0.217 4.184 3.960 0.011 0.000 0.244 82 G HA3 0.217 4.184 3.960 0.011 0.000 0.244 82 G C 0.841 175.743 174.900 0.003 0.000 1.022 82 G CA 0.379 45.490 45.100 0.020 0.000 0.741 82 G HN 2.105 nan 8.290 nan 0.000 0.508 83 G N -1.551 107.237 108.800 -0.020 0.000 2.722 83 G HA2 0.441 4.408 3.960 0.011 0.000 0.686 83 G HA3 0.441 4.408 3.960 0.011 0.000 0.686 83 G C 0.213 175.041 174.900 -0.121 0.000 1.282 83 G CA 0.699 45.750 45.100 -0.082 0.000 0.817 83 G HN 2.199 nan 8.290 nan 0.000 0.605 84 A N 1.741 124.351 122.820 -0.349 0.000 2.539 84 A HA 0.775 5.102 4.320 0.011 0.000 0.306 84 A C 1.030 178.486 177.584 -0.213 0.000 1.392 84 A CA 1.227 52.861 52.037 -0.671 0.000 1.060 84 A CB -0.350 17.775 19.000 -1.457 0.000 1.134 84 A HN 2.304 nan 8.150 nan 0.000 0.542 85 T N -0.970 113.667 114.554 0.139 0.000 2.888 85 T HA 0.488 4.845 4.350 0.011 0.000 0.288 85 T C 1.133 175.931 174.700 0.164 0.000 1.063 85 T CA -0.439 61.716 62.100 0.092 0.000 1.010 85 T CB 1.168 70.059 68.868 0.038 0.000 1.214 85 T HN 0.653 nan 8.240 nan 0.000 0.533 86 R N -0.110 120.429 120.500 0.064 0.000 2.148 86 R HA -0.050 4.297 4.340 0.011 0.000 0.223 86 R C 1.684 177.992 176.300 0.013 0.000 1.088 86 R CA 1.758 57.879 56.100 0.036 0.000 0.985 86 R CB -1.477 28.817 30.300 -0.011 0.000 0.880 86 R HN 0.774 nan 8.270 nan 0.000 0.451 87 T N -1.029 113.534 114.554 0.016 0.000 3.025 87 T HA -0.058 4.298 4.350 0.011 0.000 0.270 87 T C 0.646 175.328 174.700 -0.031 0.000 1.126 87 T CA 1.119 63.216 62.100 -0.006 0.000 1.105 87 T CB -0.147 68.720 68.868 -0.002 0.000 0.884 87 T HN 0.236 nan 8.240 nan 0.000 0.522 88 D N 0.807 121.205 120.400 -0.003 0.000 2.328 88 D HA 0.155 4.801 4.640 0.011 0.000 0.226 88 D C -0.043 176.091 176.300 -0.277 0.000 1.066 88 D CA 0.017 53.952 54.000 -0.107 0.000 0.861 88 D CB 0.138 40.962 40.800 0.040 0.000 0.912 88 D HN 0.382 nan 8.370 nan 0.000 0.521 89 I N 1.856 122.312 120.570 -0.190 0.000 2.412 89 I HA 0.145 4.321 4.170 0.011 0.000 0.279 89 I C -0.464 175.531 176.117 -0.203 0.000 1.063 89 I CA -0.835 60.330 61.300 -0.225 0.000 1.193 89 I CB 0.327 38.242 38.000 -0.141 0.000 1.370 89 I HN -0.130 nan 8.210 nan 0.000 0.479 90 C N 5.002 124.102 119.300 -0.333 0.000 2.316 90 C HA 0.376 4.843 4.460 0.011 0.000 0.324 90 C C 0.690 175.452 174.990 -0.380 0.000 1.226 90 C CA -0.984 57.809 59.018 -0.374 0.000 1.450 90 C CB 0.785 28.173 27.740 -0.587 0.000 2.123 90 C HN 0.658 nan 8.230 nan 0.000 0.454 91 Q N 1.635 121.408 119.800 -0.044 0.000 2.315 91 Q HA 0.402 4.748 4.340 0.011 0.000 0.289 91 Q C 0.783 176.886 176.000 0.172 0.000 1.044 91 Q CA 0.564 56.430 55.803 0.104 0.000 0.920 91 Q CB 0.740 29.674 28.738 0.326 0.000 1.214 91 Q HN 0.949 nan 8.270 nan 0.000 0.392 92 G N 2.523 111.470 108.800 0.245 0.000 2.695 92 G HA2 0.144 4.110 3.960 0.011 0.000 0.213 92 G HA3 0.144 4.110 3.960 0.011 0.000 0.213 92 G C -0.873 174.179 174.900 0.253 0.000 1.406 92 G CA -0.531 44.740 45.100 0.285 0.000 1.049 92 G HN 0.751 nan 8.290 nan 0.000 0.573 93 E N -0.078 120.294 120.200 0.286 0.000 2.122 93 E HA 0.373 4.729 4.350 0.011 0.000 0.288 93 E C -1.202 175.671 176.600 0.455 0.000 1.260 93 E CA -0.088 56.482 56.400 0.283 0.000 1.344 93 E CB 0.382 30.191 29.700 0.180 0.000 1.337 93 E HN 0.091 nan 8.360 nan 0.000 0.484 94 L N -0.743 120.694 121.223 0.357 0.000 2.545 94 L HA 0.370 4.717 4.340 0.011 0.000 0.258 94 L C 0.179 177.191 176.870 0.236 0.000 0.942 94 L CA -0.280 54.730 54.840 0.283 0.000 0.855 94 L CB 1.866 44.019 42.059 0.156 0.000 1.374 94 L HN 0.163 nan 8.230 nan 0.000 0.411 95 G N 1.288 110.229 108.800 0.236 0.000 3.471 95 G HA2 0.216 4.182 3.960 0.011 0.000 0.254 95 G HA3 0.216 4.182 3.960 0.011 0.000 0.254 95 G C -0.126 174.927 174.900 0.256 0.000 1.199 95 G CA 0.327 45.582 45.100 0.257 0.000 1.683 95 G HN 0.688 nan 8.290 nan 0.000 0.625 96 D N -0.528 119.923 120.400 0.084 0.000 2.755 96 D HA -0.022 4.624 4.640 0.011 0.000 0.257 96 D C 1.910 177.956 176.300 -0.422 0.000 1.291 96 D CA -0.356 53.466 54.000 -0.296 0.000 0.836 96 D CB -0.956 39.597 40.800 -0.411 0.000 1.059 96 D HN 0.230 nan 8.370 nan 0.000 0.486 97 C N -0.587 118.627 119.300 -0.144 0.000 2.391 97 C HA -0.143 4.323 4.460 0.011 0.000 0.276 97 C C 2.596 177.438 174.990 -0.247 0.000 1.217 97 C CA 0.780 59.650 59.018 -0.247 0.000 1.766 97 C CB -1.704 25.753 27.740 -0.471 0.000 2.046 97 C HN 0.671 nan 8.230 nan 0.000 0.475 98 W N 2.019 123.222 121.300 -0.162 0.000 2.338 98 W HA -0.102 4.564 4.660 0.010 0.000 0.304 98 W C 2.091 178.542 176.519 -0.115 0.000 1.212 98 W CA 1.078 58.344 57.345 -0.132 0.000 1.264 98 W CB -1.558 27.830 29.460 -0.119 0.000 1.142 98 W HN 0.382 nan 8.180 nan 0.000 0.512 99 L N 1.925 122.535 121.223 -1.021 0.000 2.005 99 L HA -0.102 4.245 4.340 0.011 0.000 0.207 99 L C 2.666 179.310 176.870 -0.377 0.000 1.072 99 L CA 1.952 56.255 54.840 -0.895 0.000 0.744 99 L CB -1.077 40.189 42.059 -1.321 0.000 0.895 99 L HN -0.051 nan 8.230 nan 0.000 0.433 100 L N -0.480 120.531 121.223 -0.354 0.000 2.093 100 L HA -0.096 4.250 4.340 0.011 0.000 0.208 100 L C 2.704 179.504 176.870 -0.116 0.000 1.085 100 L CA 1.028 55.745 54.840 -0.204 0.000 0.755 100 L CB -1.324 40.621 42.059 -0.189 0.000 0.904 100 L HN 0.383 nan 8.230 nan 0.000 0.435 101 A N 0.630 123.382 122.820 -0.113 0.000 1.933 101 A HA -0.135 4.191 4.320 0.011 0.000 0.218 101 A C 2.598 180.199 177.584 0.027 0.000 1.175 101 A CA 1.739 53.748 52.037 -0.047 0.000 0.628 101 A CB -0.546 18.433 19.000 -0.036 0.000 0.814 101 A HN 0.397 nan 8.150 nan 0.000 0.444 102 A N 0.022 122.887 122.820 0.074 0.000 1.902 102 A HA -0.075 4.252 4.320 0.011 0.000 0.217 102 A C 2.097 179.838 177.584 0.263 0.000 1.181 102 A CA 1.526 53.697 52.037 0.223 0.000 0.623 102 A CB -0.611 18.548 19.000 0.265 0.000 0.818 102 A HN 0.503 nan 8.150 nan 0.000 0.443 103 I N -0.127 120.534 120.570 0.152 0.000 2.179 103 I HA -0.273 3.903 4.170 0.011 0.000 0.242 103 I C 2.965 179.079 176.117 -0.005 0.000 1.088 103 I CA 1.129 62.400 61.300 -0.049 0.000 1.357 103 I CB -0.391 37.562 38.000 -0.078 0.000 1.051 103 I HN 0.333 nan 8.210 nan 0.000 0.409 104 A N 0.031 122.852 122.820 0.002 0.000 1.902 104 A HA -0.208 4.119 4.320 0.011 0.000 0.217 104 A C 2.501 180.081 177.584 -0.005 0.000 1.181 104 A CA 2.258 54.295 52.037 0.001 0.000 0.623 104 A CB -0.809 18.176 19.000 -0.025 0.000 0.818 104 A HN 0.377 nan 8.150 nan 0.000 0.443 105 S N -0.630 115.074 115.700 0.008 0.000 2.368 105 S HA -0.149 4.328 4.470 0.011 0.000 0.225 105 S C 1.851 176.457 174.600 0.009 0.000 1.030 105 S CA 1.460 59.665 58.200 0.008 0.000 0.999 105 S CB -0.425 62.800 63.200 0.042 0.000 0.844 105 S HN 0.506 nan 8.310 nan 0.000 0.459 106 L N 2.232 123.466 121.223 0.018 0.000 2.131 106 L HA -0.104 4.242 4.340 0.011 0.000 0.210 106 L C 2.459 179.294 176.870 -0.057 0.000 1.092 106 L CA 2.179 57.007 54.840 -0.020 0.000 0.759 106 L CB -1.348 40.633 42.059 -0.130 0.000 0.903 106 L HN 0.496 nan 8.230 nan 0.000 0.435 107 T N -3.496 111.027 114.554 -0.051 0.000 3.007 107 T HA -0.146 4.211 4.350 0.011 0.000 0.270 107 T C 1.827 176.486 174.700 -0.067 0.000 1.107 107 T CA 1.179 63.237 62.100 -0.070 0.000 1.118 107 T CB -0.690 68.166 68.868 -0.020 0.000 0.889 107 T HN 0.413 nan 8.240 nan 0.000 0.506 108 L N 0.588 121.780 121.223 -0.053 0.000 2.552 108 L HA 0.219 4.565 4.340 0.011 0.000 0.227 108 L C 1.022 177.860 176.870 -0.054 0.000 1.146 108 L CA 0.214 55.021 54.840 -0.055 0.000 0.858 108 L CB -0.294 41.729 42.059 -0.060 0.000 0.969 108 L HN 0.248 nan 8.230 nan 0.000 0.451 109 N N 0.037 118.705 118.700 -0.052 0.000 2.569 109 N HA 0.122 4.869 4.740 0.011 0.000 0.254 109 N C 0.523 175.994 175.510 -0.064 0.000 1.004 109 N CA -0.157 52.864 53.050 -0.048 0.000 0.904 109 N CB 1.355 39.825 38.487 -0.029 0.000 1.165 109 N HN 0.063 nan 8.380 nan 0.000 0.513 110 Q N 1.540 121.298 119.800 -0.071 0.000 2.234 110 Q HA -0.160 4.187 4.340 0.011 0.000 0.206 110 Q C 1.316 177.263 176.000 -0.089 0.000 0.980 110 Q CA 1.474 57.224 55.803 -0.089 0.000 0.869 110 Q CB 0.317 29.008 28.738 -0.078 0.000 0.912 110 Q HN 0.556 nan 8.270 nan 0.000 0.436 111 K N -0.214 120.144 120.400 -0.069 0.000 2.202 111 K HA 0.089 4.416 4.320 0.011 0.000 0.201 111 K C 1.984 178.548 176.600 -0.061 0.000 1.051 111 K CA 0.703 56.950 56.287 -0.066 0.000 0.977 111 K CB 0.025 32.495 32.500 -0.052 0.000 0.792 111 K HN 0.124 nan 8.250 nan 0.000 0.469 112 A N 1.427 124.224 122.820 -0.039 0.000 1.933 112 A HA -0.125 4.201 4.320 0.011 0.000 0.218 112 A C 1.993 179.560 177.584 -0.028 0.000 1.175 112 A CA 1.077 53.111 52.037 -0.006 0.000 0.628 112 A CB -0.535 18.483 19.000 0.030 0.000 0.814 112 A HN 0.350 nan 8.150 nan 0.000 0.444 113 L N -0.160 121.020 121.223 -0.073 0.000 2.046 113 L HA -0.074 4.272 4.340 0.011 0.000 0.208 113 L C 2.688 179.485 176.870 -0.121 0.000 1.077 113 L CA 2.101 56.870 54.840 -0.119 0.000 0.747 113 L CB -0.709 41.247 42.059 -0.172 0.000 0.896 113 L HN 0.344 nan 8.230 nan 0.000 0.432 114 A N -0.826 121.921 122.820 -0.122 0.000 2.070 114 A HA -0.202 4.125 4.320 0.011 0.000 0.220 114 A C 2.366 179.859 177.584 -0.152 0.000 1.159 114 A CA 1.608 53.567 52.037 -0.129 0.000 0.656 114 A CB -0.540 18.390 19.000 -0.117 0.000 0.800 114 A HN 0.522 nan 8.150 nan 0.000 0.453 115 R N -1.100 119.307 120.500 -0.155 0.000 2.119 115 R HA 0.022 4.368 4.340 0.011 0.000 0.222 115 R C 1.793 177.961 176.300 -0.220 0.000 1.088 115 R CA 1.209 57.161 56.100 -0.247 0.000 0.984 115 R CB -0.207 29.917 30.300 -0.292 0.000 0.884 115 R HN 0.392 nan 8.270 nan 0.000 0.447 116 V N 1.073 120.949 119.914 -0.064 0.000 2.649 116 V HA 0.008 4.135 4.120 0.011 0.000 0.248 116 V C 1.132 177.238 176.094 0.021 0.000 1.054 116 V CA 1.039 63.366 62.300 0.045 0.000 1.073 116 V CB 0.011 31.907 31.823 0.122 0.000 0.699 116 V HN 0.186 nan 8.190 nan 0.000 0.463 117 I N 1.879 122.434 120.570 -0.024 0.000 2.460 117 I HA 0.318 4.494 4.170 0.011 0.000 0.277 117 I C -2.565 173.436 176.117 -0.192 0.000 1.057 117 I CA -1.874 59.407 61.300 -0.031 0.000 1.179 117 I CB 1.216 39.268 38.000 0.087 0.000 1.329 117 I HN 0.094 nan 8.210 nan 0.000 0.478 118 P HA -0.021 nan 4.420 nan 0.000 0.264 118 P C -0.241 176.894 177.300 -0.274 0.000 1.179 118 P CA 0.188 63.053 63.100 -0.391 0.000 0.763 118 P CB 0.468 31.732 31.700 -0.726 0.000 0.806 119 Q N 1.550 121.248 119.800 -0.169 0.000 2.540 119 Q HA -0.014 4.333 4.340 0.011 0.000 0.256 119 Q C 0.113 176.053 176.000 -0.100 0.000 1.084 119 Q CA 0.241 55.983 55.803 -0.102 0.000 0.956 119 Q CB -0.021 28.673 28.738 -0.073 0.000 1.303 119 Q HN 0.462 nan 8.270 nan 0.000 0.509 120 D N 0.788 121.158 120.400 -0.051 0.000 2.723 120 D HA -0.159 4.487 4.640 0.011 0.000 0.236 120 D C -0.954 175.288 176.300 -0.097 0.000 1.138 120 D CA 1.007 54.982 54.000 -0.041 0.000 0.676 120 D CB -1.002 39.780 40.800 -0.030 0.000 1.069 120 D HN 0.442 nan 8.370 nan 0.000 0.430 121 Q N -0.127 119.568 119.800 -0.175 0.000 2.256 121 Q HA 0.645 4.991 4.340 0.011 0.000 0.257 121 Q C 0.378 176.286 176.000 -0.154 0.000 0.936 121 Q CA -0.451 55.126 55.803 -0.377 0.000 0.903 121 Q CB 2.388 30.604 28.738 -0.869 0.000 1.263 121 Q HN 0.334 nan 8.270 nan 0.000 0.440 122 S N 0.544 116.192 115.700 -0.086 0.000 2.655 122 S HA 0.429 4.905 4.470 0.011 0.000 0.266 122 S C -0.945 173.629 174.600 -0.043 0.000 1.149 122 S CA -0.732 57.550 58.200 0.137 0.000 0.818 122 S CB 0.171 63.472 63.200 0.169 0.000 1.130 122 S HN 0.489 nan 8.310 nan 0.000 0.476 123 F N 1.199 121.226 119.950 0.130 0.000 2.664 123 F HA 0.445 4.979 4.527 0.011 0.000 0.303 123 F C 1.721 177.487 175.800 -0.056 0.000 1.092 123 F CA 0.119 58.014 58.000 -0.175 0.000 1.305 123 F CB 0.262 39.105 39.000 -0.261 0.000 1.054 123 F HN 0.843 nan 8.300 nan 0.000 0.565 124 G N 0.323 109.227 108.800 0.172 0.000 2.531 124 G HA2 0.305 4.272 3.960 0.011 0.000 0.253 124 G HA3 0.305 4.272 3.960 0.011 0.000 0.253 124 G C -2.393 172.583 174.900 0.127 0.000 1.439 124 G CA -1.084 44.098 45.100 0.137 0.000 1.056 124 G HN -0.146 nan 8.290 nan 0.000 0.555 125 P HA 0.256 nan 4.420 nan 0.000 0.264 125 P C 0.660 177.983 177.300 0.038 0.000 1.193 125 P CA 1.474 64.611 63.100 0.063 0.000 0.763 125 P CB 0.901 32.625 31.700 0.039 0.000 0.810 126 G N 2.027 110.838 108.800 0.019 0.000 2.218 126 G HA2 -0.258 3.709 3.960 0.011 0.000 0.216 126 G HA3 -0.258 3.709 3.960 0.011 0.000 0.216 126 G C -0.209 174.647 174.900 -0.074 0.000 0.994 126 G CA -0.425 44.648 45.100 -0.045 0.000 0.637 126 G HN 0.570 nan 8.290 nan 0.000 0.505 127 Y N 1.556 121.782 120.300 -0.123 0.000 2.496 127 Y HA 0.488 5.045 4.550 0.011 0.000 0.334 127 Y C 0.716 176.546 175.900 -0.116 0.000 1.080 127 Y CA 0.178 58.180 58.100 -0.164 0.000 1.355 127 Y CB 1.081 39.501 38.460 -0.066 0.000 1.193 127 Y HN 0.602 nan 8.280 nan 0.000 0.523 128 A N 4.479 126.758 122.820 -0.903 0.000 2.594 128 A HA 0.480 4.807 4.320 0.011 0.000 0.292 128 A C 1.211 178.423 177.584 -0.621 0.000 1.026 128 A CA 0.059 51.680 52.037 -0.693 0.000 0.983 128 A CB -0.818 17.945 19.000 -0.396 0.000 1.233 128 A HN 1.745 nan 8.150 nan 0.000 0.519 129 G N -0.257 107.944 108.800 -1.000 0.000 2.148 129 G HA2 -0.234 3.733 3.960 0.011 0.000 0.254 129 G HA3 -0.234 3.733 3.960 0.011 0.000 0.254 129 G C 0.127 175.141 174.900 0.191 0.000 0.981 129 G CA 0.594 45.609 45.100 -0.141 0.000 0.670 129 G HN 1.077 nan 8.290 nan 0.000 0.528 130 I N -0.320 120.198 120.570 -0.086 0.000 2.465 130 I HA 0.810 4.986 4.170 0.011 0.000 0.291 130 I C -0.654 175.352 176.117 -0.184 0.000 1.014 130 I CA -1.475 59.805 61.300 -0.033 0.000 1.093 130 I CB 0.973 38.696 38.000 -0.462 0.000 1.267 130 I HN -0.056 nan 8.210 nan 0.000 0.431 131 F N 5.645 125.727 119.950 0.219 0.000 2.629 131 F HA 0.610 5.143 4.527 0.011 0.000 0.316 131 F C -0.392 175.426 175.800 0.030 0.000 1.081 131 F CA -0.550 57.498 58.000 0.080 0.000 0.954 131 F CB 1.744 40.786 39.000 0.070 0.000 1.337 131 F HN 0.449 nan 8.300 nan 0.000 0.474 132 H N -0.192 118.597 119.070 -0.468 0.000 2.996 132 H HA 0.624 5.187 4.556 0.011 0.000 0.368 132 H C -2.227 172.632 175.328 -0.782 0.000 1.185 132 H CA -1.427 54.337 56.048 -0.474 0.000 1.160 132 H CB 1.578 30.964 29.762 -0.625 0.000 1.820 132 H HN 0.494 nan 8.280 nan 0.000 0.547 133 F N 0.402 120.225 119.950 -0.211 0.000 2.613 133 F HA 0.383 4.916 4.527 0.011 0.000 0.314 133 F C -0.258 175.253 175.800 -0.482 0.000 1.075 133 F CA -0.858 56.915 58.000 -0.378 0.000 0.945 133 F CB 2.469 41.272 39.000 -0.328 0.000 1.310 133 F HN 0.377 nan 8.300 nan 0.000 0.467 134 Q N 2.313 121.949 119.800 -0.273 0.000 2.322 134 Q HA 0.554 4.900 4.340 0.011 0.000 0.265 134 Q C -1.572 174.469 176.000 0.068 0.000 0.985 134 Q CA -0.433 55.326 55.803 -0.073 0.000 0.849 134 Q CB 2.661 31.396 28.738 -0.005 0.000 1.274 134 Q HN 0.571 nan 8.270 nan 0.000 0.449 135 F N 0.719 121.044 119.950 0.625 0.000 2.577 135 F HA 0.433 4.966 4.527 0.011 0.000 0.318 135 F C -0.262 175.756 175.800 0.364 0.000 1.065 135 F CA -1.092 57.251 58.000 0.571 0.000 0.929 135 F CB 2.082 41.293 39.000 0.350 0.000 1.237 135 F HN 0.491 nan 8.300 nan 0.000 0.468 136 W N 3.870 125.184 121.300 0.024 0.000 2.335 136 W HA 0.579 5.246 4.660 0.011 0.000 0.307 136 W C -1.478 174.949 176.519 -0.154 0.000 1.117 136 W CA -0.380 56.673 57.345 -0.485 0.000 1.228 136 W CB 1.538 30.399 29.460 -0.998 0.000 1.240 136 W HN 0.617 nan 8.180 nan 0.000 0.468 137 Q N 1.969 121.435 119.800 -0.556 0.000 2.522 137 Q HA 0.168 4.514 4.340 0.011 0.000 0.285 137 Q C 0.853 176.539 176.000 -0.524 0.000 0.982 137 Q CA -0.534 55.079 55.803 -0.316 0.000 0.805 137 Q CB 1.529 30.172 28.738 -0.159 0.000 1.457 137 Q HN 0.614 nan 8.270 nan 0.000 0.394 138 H N -0.502 118.325 119.070 -0.406 0.000 2.352 138 H HA -0.009 4.554 4.556 0.011 0.000 0.299 138 H C 0.022 175.062 175.328 -0.480 0.000 1.097 138 H CA 1.322 57.165 56.048 -0.342 0.000 1.311 138 H CB 0.549 30.197 29.762 -0.189 0.000 1.377 138 H HN 0.384 nan 8.280 nan 0.000 0.504 139 S N -0.359 115.067 115.700 -0.455 0.000 2.751 139 S HA 0.224 4.700 4.470 0.011 0.000 0.247 139 S C -0.236 173.743 174.600 -1.036 0.000 1.103 139 S CA -0.456 57.441 58.200 -0.504 0.000 1.090 139 S CB 1.112 64.237 63.200 -0.125 0.000 0.928 139 S HN 0.370 nan 8.310 nan 0.000 0.502 140 E N 0.066 119.208 120.200 -1.764 0.000 2.437 140 E HA 0.352 4.709 4.350 0.011 0.000 0.280 140 E C -1.940 174.108 176.600 -0.920 0.000 1.044 140 E CA -0.797 54.966 56.400 -1.063 0.000 0.826 140 E CB 1.192 30.618 29.700 -0.457 0.000 1.358 140 E HN 0.366 nan 8.360 nan 0.000 0.459 141 W N 3.295 124.507 121.300 -0.147 0.000 2.282 141 W HA 0.392 5.059 4.660 0.010 0.000 0.322 141 W C -0.465 176.085 176.519 0.053 0.000 1.011 141 W CA -0.553 56.854 57.345 0.103 0.000 1.392 141 W CB 0.718 30.317 29.460 0.231 0.000 1.215 141 W HN 0.216 nan 8.180 nan 0.000 0.394 142 L N 3.014 124.418 121.223 0.302 0.000 2.349 142 L HA 0.208 4.554 4.340 0.011 0.000 0.275 142 L C 0.278 177.287 176.870 0.232 0.000 1.115 142 L CA -0.407 54.559 54.840 0.210 0.000 0.820 142 L CB 0.638 42.790 42.059 0.154 0.000 1.135 142 L HN 0.262 nan 8.230 nan 0.000 0.445 143 D N 2.115 122.615 120.400 0.168 0.000 2.312 143 D HA 0.315 4.962 4.640 0.011 0.000 0.252 143 D C -0.876 175.524 176.300 0.167 0.000 1.150 143 D CA -0.049 54.038 54.000 0.145 0.000 0.870 143 D CB 1.248 42.120 40.800 0.120 0.000 1.153 143 D HN 0.073 nan 8.370 nan 0.000 0.457 144 V N 4.899 124.919 119.914 0.178 0.000 2.409 144 V HA 0.352 4.479 4.120 0.011 0.000 0.291 144 V C -0.159 176.100 176.094 0.276 0.000 1.020 144 V CA -0.806 61.645 62.300 0.252 0.000 0.848 144 V CB 1.762 33.808 31.823 0.372 0.000 0.990 144 V HN 0.379 nan 8.190 nan 0.000 0.430 145 V N 6.789 126.869 119.914 0.277 0.000 2.483 145 V HA 0.626 4.753 4.120 0.011 0.000 0.295 145 V C -0.144 176.176 176.094 0.375 0.000 1.035 145 V CA -0.419 62.037 62.300 0.260 0.000 0.896 145 V CB 1.732 33.610 31.823 0.092 0.000 0.986 145 V HN 0.812 nan 8.190 nan 0.000 0.447 146 I N 0.889 121.730 120.570 0.451 0.000 2.969 146 I HA 0.760 4.936 4.170 0.011 0.000 0.307 146 I C -0.879 175.650 176.117 0.687 0.000 1.149 146 I CA -1.097 60.553 61.300 0.584 0.000 1.008 146 I CB 2.365 40.716 38.000 0.586 0.000 1.232 146 I HN 0.664 nan 8.210 nan 0.000 0.435 147 D N 1.018 121.846 120.400 0.714 0.000 2.283 147 D HA 0.174 4.821 4.640 0.011 0.000 0.248 147 D C 0.130 176.789 176.300 0.597 0.000 1.072 147 D CA -0.479 53.909 54.000 0.647 0.000 0.929 147 D CB 1.111 42.136 40.800 0.375 0.000 1.182 147 D HN 0.688 nan 8.370 nan 0.000 0.433 148 D N 0.369 121.133 120.400 0.607 0.000 2.324 148 D HA -0.067 4.579 4.640 0.011 0.000 0.235 148 D C -0.070 176.516 176.300 0.477 0.000 1.095 148 D CA -0.320 54.022 54.000 0.570 0.000 0.871 148 D CB -0.273 40.920 40.800 0.656 0.000 0.906 148 D HN 0.287 nan 8.370 nan 0.000 0.522 149 R N 0.434 121.219 120.500 0.475 0.000 2.421 149 R HA 0.341 4.687 4.340 0.011 0.000 0.305 149 R C -0.178 176.508 176.300 0.643 0.000 1.039 149 R CA 0.042 56.441 56.100 0.499 0.000 1.003 149 R CB 0.563 31.146 30.300 0.470 0.000 0.959 149 R HN 0.174 nan 8.270 nan 0.000 0.427 150 L N 5.463 126.938 121.223 0.420 0.000 2.342 150 L HA 0.456 4.802 4.340 0.011 0.000 0.271 150 L C -2.195 174.561 176.870 -0.191 0.000 1.008 150 L CA -2.765 52.201 54.840 0.210 0.000 0.818 150 L CB 2.081 44.289 42.059 0.248 0.000 1.296 150 L HN 0.321 nan 8.230 nan 0.000 0.427 151 P HA 0.088 nan 4.420 nan 0.000 0.266 151 P C -0.772 176.369 177.300 -0.265 0.000 1.215 151 P CA -0.043 62.607 63.100 -0.750 0.000 0.763 151 P CB 0.582 31.773 31.700 -0.847 0.000 0.806 152 T N 0.531 115.014 114.554 -0.119 0.000 2.901 152 T HA 0.785 5.141 4.350 0.011 0.000 0.293 152 T C -1.447 173.216 174.700 -0.061 0.000 1.084 152 T CA -0.808 61.242 62.100 -0.083 0.000 1.008 152 T CB 1.366 70.212 68.868 -0.038 0.000 1.170 152 T HN 0.141 nan 8.240 nan 0.000 0.509 153 F N 1.657 121.415 119.950 -0.320 0.000 2.630 153 F HA 0.568 5.101 4.527 0.011 0.000 0.325 153 F C 0.197 175.845 175.800 -0.252 0.000 1.184 153 F CA -1.100 56.685 58.000 -0.359 0.000 1.011 153 F CB 1.303 39.944 39.000 -0.597 0.000 1.268 153 F HN 0.920 nan 8.300 nan 0.000 0.480 154 R N 4.256 124.393 120.500 -0.606 0.000 3.532 154 R HA -0.182 4.164 4.340 0.011 0.000 0.284 154 R C -0.525 175.586 176.300 -0.315 0.000 1.140 154 R CA 0.963 56.725 56.100 -0.565 0.000 0.768 154 R CB -1.765 28.036 30.300 -0.832 0.000 1.252 154 R HN 0.845 nan 8.270 nan 0.000 0.454 155 D N -1.725 118.554 120.400 -0.202 0.000 2.945 155 D HA -0.196 4.450 4.640 0.011 0.000 0.225 155 D C -0.153 176.062 176.300 -0.142 0.000 1.158 155 D CA 1.524 55.443 54.000 -0.135 0.000 0.805 155 D CB -0.432 40.293 40.800 -0.126 0.000 1.098 155 D HN 0.544 nan 8.370 nan 0.000 0.426 156 R N -0.488 119.910 120.500 -0.169 0.000 2.744 156 R HA 0.574 4.921 4.340 0.011 0.000 0.279 156 R C 0.183 176.390 176.300 -0.155 0.000 0.977 156 R CA -0.975 55.023 56.100 -0.169 0.000 0.906 156 R CB 1.678 31.843 30.300 -0.225 0.000 1.197 156 R HN -0.073 nan 8.270 nan 0.000 0.463 157 L N 1.887 123.029 121.223 -0.135 0.000 2.490 157 L HA -0.013 4.334 4.340 0.011 0.000 0.274 157 L C 1.201 177.925 176.870 -0.243 0.000 1.201 157 L CA -0.015 54.743 54.840 -0.136 0.000 0.869 157 L CB 0.631 42.659 42.059 -0.052 0.000 1.123 157 L HN 0.510 nan 8.230 nan 0.000 0.484 158 V N 2.761 122.472 119.914 -0.338 0.000 3.125 158 V HA -0.013 4.114 4.120 0.011 0.000 0.249 158 V C 0.861 176.736 176.094 -0.364 0.000 1.113 158 V CA 0.802 62.832 62.300 -0.450 0.000 1.106 158 V CB -0.134 31.305 31.823 -0.640 0.000 0.768 158 V HN 0.473 nan 8.190 nan 0.000 0.468 159 F N -0.940 119.015 119.950 0.008 0.000 2.589 159 F HA 0.480 5.013 4.527 0.011 0.000 0.207 159 F C 0.284 176.177 175.800 0.154 0.000 1.028 159 F CA -1.282 56.753 58.000 0.059 0.000 1.009 159 F CB -0.725 38.267 39.000 -0.013 0.000 2.173 159 F HN -0.171 nan 8.300 nan 0.000 0.637 160 L N 2.147 123.568 121.223 0.330 0.000 2.455 160 L HA 0.184 4.530 4.340 0.011 0.000 0.272 160 L C -0.203 176.727 176.870 0.100 0.000 1.174 160 L CA 0.121 55.040 54.840 0.131 0.000 0.869 160 L CB -0.595 41.461 42.059 -0.005 0.000 1.130 160 L HN 0.514 nan 8.230 nan 0.000 0.474 161 H N 1.757 120.757 119.070 -0.117 0.000 2.895 161 H HA 0.436 4.998 4.556 0.011 0.000 0.373 161 H C -0.864 174.318 175.328 -0.242 0.000 1.174 161 H CA -0.816 55.117 56.048 -0.192 0.000 1.144 161 H CB 1.056 30.732 29.762 -0.144 0.000 1.793 161 H HN 0.577 nan 8.280 nan 0.000 0.551 162 S N -0.158 115.373 115.700 -0.282 0.000 2.617 162 S HA 0.398 4.874 4.470 0.011 0.000 0.269 162 S C 1.476 175.980 174.600 -0.160 0.000 1.292 162 S CA 0.074 58.099 58.200 -0.292 0.000 1.010 162 S CB 0.653 63.665 63.200 -0.313 0.000 0.944 162 S HN 0.815 nan 8.310 nan 0.000 0.536 163 A N 2.116 124.854 122.820 -0.136 0.000 1.978 163 A HA -0.021 4.305 4.320 0.011 0.000 0.220 163 A C 0.944 178.468 177.584 -0.101 0.000 1.170 163 A CA 1.537 53.529 52.037 -0.075 0.000 0.636 163 A CB -0.571 18.392 19.000 -0.062 0.000 0.810 163 A HN 0.853 nan 8.150 nan 0.000 0.448 164 D N -0.834 119.482 120.400 -0.140 0.000 2.317 164 D HA 0.252 4.899 4.640 0.011 0.000 0.234 164 D C 0.661 176.825 176.300 -0.228 0.000 1.112 164 D CA -0.536 53.336 54.000 -0.212 0.000 0.840 164 D CB 0.585 41.297 40.800 -0.146 0.000 1.078 164 D HN 0.532 nan 8.370 nan 0.000 0.486 165 H N 2.217 121.214 119.070 -0.122 0.000 2.563 165 H HA 0.127 4.689 4.556 0.011 0.000 0.272 165 H C 0.419 175.608 175.328 -0.232 0.000 1.005 165 H CA 0.270 56.205 56.048 -0.188 0.000 1.171 165 H CB -0.179 29.514 29.762 -0.115 0.000 1.351 165 H HN 0.219 nan 8.280 nan 0.000 0.602 166 N N 0.427 119.127 118.700 0.001 0.000 2.412 166 N HA -0.030 4.717 4.740 0.011 0.000 0.184 166 N C -0.095 175.423 175.510 0.012 0.000 1.101 166 N CA 0.268 53.374 53.050 0.094 0.000 0.881 166 N CB 0.550 39.099 38.487 0.103 0.000 0.969 166 N HN 0.646 nan 8.380 nan 0.000 0.459 167 E N -0.544 119.493 120.200 -0.272 0.000 2.151 167 E HA 0.225 4.582 4.350 0.011 0.000 0.275 167 E C -0.551 175.724 176.600 -0.541 0.000 0.936 167 E CA -0.339 55.954 56.400 -0.178 0.000 0.777 167 E CB 0.716 30.366 29.700 -0.082 0.000 1.108 167 E HN -0.035 nan 8.360 nan 0.000 0.401 168 F N 3.483 123.439 119.950 0.010 0.000 2.746 168 F HA 0.119 4.652 4.527 0.011 0.000 0.320 168 F C 1.391 177.137 175.800 -0.089 0.000 1.097 168 F CA -0.764 57.233 58.000 -0.004 0.000 1.195 168 F CB 0.225 39.310 39.000 0.142 0.000 1.056 168 F HN 0.635 nan 8.300 nan 0.000 0.562 169 W N 0.941 122.126 121.300 -0.191 0.000 2.358 169 W HA -0.165 4.501 4.660 0.010 0.000 0.303 169 W C 1.935 178.347 176.519 -0.178 0.000 1.208 169 W CA 1.480 58.495 57.345 -0.550 0.000 1.274 169 W CB -1.514 27.249 29.460 -1.161 0.000 1.138 169 W HN 0.140 nan 8.180 nan 0.000 0.515 170 S N 1.966 116.858 115.700 -1.346 0.000 2.368 170 S HA -0.090 4.386 4.470 0.011 0.000 0.225 170 S C 2.244 176.583 174.600 -0.436 0.000 1.030 170 S CA 1.700 59.207 58.200 -1.154 0.000 0.999 170 S CB -1.119 61.243 63.200 -1.397 0.000 0.844 170 S HN 0.337 nan 8.310 nan 0.000 0.459 171 A N 1.940 124.605 122.820 -0.258 0.000 1.933 171 A HA 0.158 4.485 4.320 0.011 0.000 0.218 171 A C 2.335 180.004 177.584 0.141 0.000 1.175 171 A CA 1.382 53.429 52.037 0.016 0.000 0.628 171 A CB -0.802 18.271 19.000 0.121 0.000 0.814 171 A HN 0.540 nan 8.150 nan 0.000 0.444 172 L N -1.145 120.184 121.223 0.177 0.000 2.072 172 L HA -0.115 4.231 4.340 0.011 0.000 0.205 172 L C 2.497 179.362 176.870 -0.008 0.000 1.079 172 L CA 0.890 55.905 54.840 0.293 0.000 0.752 172 L CB -0.558 41.814 42.059 0.523 0.000 0.906 172 L HN 0.434 nan 8.230 nan 0.000 0.436 173 L N 0.429 121.430 121.223 -0.371 0.000 2.042 173 L HA -0.256 4.090 4.340 0.011 0.000 0.210 173 L C 2.458 179.196 176.870 -0.221 0.000 1.076 173 L CA 1.919 56.287 54.840 -0.787 0.000 0.749 173 L CB -0.732 41.060 42.059 -0.445 0.000 0.893 173 L HN 0.339 nan 8.230 nan 0.000 0.432 174 E N -0.630 119.502 120.200 -0.113 0.000 2.110 174 E HA -0.285 4.071 4.350 0.011 0.000 0.193 174 E C 2.250 178.808 176.600 -0.070 0.000 0.988 174 E CA 1.233 57.599 56.400 -0.056 0.000 0.804 174 E CB -0.113 29.583 29.700 -0.008 0.000 0.745 174 E HN 0.561 nan 8.360 nan 0.000 0.458 175 K N 0.124 120.547 120.400 0.039 0.000 2.025 175 K HA -0.130 4.197 4.320 0.011 0.000 0.207 175 K C 2.077 178.650 176.600 -0.046 0.000 1.049 175 K CA 1.113 57.423 56.287 0.039 0.000 0.933 175 K CB -0.175 32.568 32.500 0.405 0.000 0.714 175 K HN 0.143 nan 8.250 nan 0.000 0.438 176 A N 0.229 123.107 122.820 0.096 0.000 1.902 176 A HA -0.201 4.126 4.320 0.011 0.000 0.217 176 A C 2.045 179.703 177.584 0.124 0.000 1.181 176 A CA 1.350 53.519 52.037 0.219 0.000 0.623 176 A CB -0.839 18.421 19.000 0.433 0.000 0.818 176 A HN 0.548 nan 8.150 nan 0.000 0.443 177 Y N 0.238 120.473 120.300 -0.108 0.000 2.242 177 Y HA -0.005 4.551 4.550 0.011 0.000 0.291 177 Y C 2.683 178.357 175.900 -0.376 0.000 1.137 177 Y CA 0.966 58.829 58.100 -0.394 0.000 1.181 177 Y CB -0.288 37.945 38.460 -0.380 0.000 0.989 177 Y HN 0.329 nan 8.280 nan 0.000 0.527 178 A N 0.308 122.940 122.820 -0.313 0.000 1.902 178 A HA -0.247 4.080 4.320 0.011 0.000 0.217 178 A C 2.254 179.484 177.584 -0.590 0.000 1.181 178 A CA 1.968 53.722 52.037 -0.472 0.000 0.623 178 A CB -0.760 17.688 19.000 -0.919 0.000 0.818 178 A HN 0.493 nan 8.150 nan 0.000 0.443 179 K N -0.727 119.110 120.400 -0.938 0.000 2.063 179 K HA -0.183 4.143 4.320 0.011 0.000 0.208 179 K C 1.883 178.186 176.600 -0.494 0.000 1.048 179 K CA 1.649 57.222 56.287 -1.191 0.000 0.928 179 K CB -0.341 31.546 32.500 -1.022 0.000 0.713 179 K HN 0.296 nan 8.250 nan 0.000 0.442 180 L N 2.130 123.119 121.223 -0.390 0.000 2.043 180 L HA -0.194 4.152 4.340 0.011 0.000 0.212 180 L C 1.230 177.910 176.870 -0.318 0.000 1.075 180 L CA 1.847 56.478 54.840 -0.348 0.000 0.752 180 L CB -0.449 41.237 42.059 -0.623 0.000 0.891 180 L HN 0.296 nan 8.230 nan 0.000 0.432 181 N N -0.827 117.672 118.700 -0.335 0.000 2.314 181 N HA 0.100 4.846 4.740 0.011 0.000 0.200 181 N C 1.240 176.709 175.510 -0.069 0.000 1.135 181 N CA 0.778 53.720 53.050 -0.181 0.000 0.835 181 N CB 0.518 38.929 38.487 -0.125 0.000 0.989 181 N HN 0.551 nan 8.380 nan 0.000 0.478 182 G N 1.217 109.977 108.800 -0.067 0.000 2.267 182 G HA2 -0.305 3.661 3.960 0.011 0.000 0.257 182 G HA3 -0.305 3.661 3.960 0.011 0.000 0.257 182 G C 0.160 175.223 174.900 0.271 0.000 0.998 182 G CA 0.716 45.866 45.100 0.083 0.000 0.620 182 G HN 0.638 nan 8.290 nan 0.000 0.529 183 S N -2.381 113.461 115.700 0.236 0.000 2.615 183 S HA 0.612 5.089 4.470 0.011 0.000 0.268 183 S C 0.249 174.949 174.600 0.167 0.000 1.146 183 S CA 0.097 58.500 58.200 0.339 0.000 0.818 183 S CB 0.616 64.033 63.200 0.362 0.000 1.111 183 S HN 0.377 nan 8.310 nan 0.000 0.465 184 Y N 0.802 121.134 120.300 0.054 0.000 2.200 184 Y HA 0.054 4.610 4.550 0.011 0.000 0.290 184 Y C 2.663 178.471 175.900 -0.154 0.000 1.137 184 Y CA 1.935 59.918 58.100 -0.196 0.000 1.163 184 Y CB -0.117 37.977 38.460 -0.610 0.000 0.988 184 Y HN 0.936 nan 8.280 nan 0.000 0.518 185 E N 0.141 120.375 120.200 0.056 0.000 2.160 185 E HA -0.258 4.099 4.350 0.011 0.000 0.195 185 E C 2.201 178.971 176.600 0.283 0.000 0.991 185 E CA 0.954 57.454 56.400 0.166 0.000 0.810 185 E CB -0.181 29.539 29.700 0.032 0.000 0.742 185 E HN 0.452 nan 8.360 nan 0.000 0.466 186 A N 0.546 123.581 122.820 0.358 0.000 2.125 186 A HA -0.090 4.236 4.320 0.011 0.000 0.219 186 A C 1.965 179.730 177.584 0.301 0.000 1.156 186 A CA 0.679 52.917 52.037 0.335 0.000 0.671 186 A CB -0.371 18.765 19.000 0.226 0.000 0.794 186 A HN 0.292 nan 8.150 nan 0.000 0.459 187 L N -0.755 120.637 121.223 0.282 0.000 2.552 187 L HA 0.028 4.375 4.340 0.011 0.000 0.227 187 L C 1.211 178.380 176.870 0.499 0.000 1.146 187 L CA 0.280 55.363 54.840 0.405 0.000 0.858 187 L CB -0.301 41.831 42.059 0.122 0.000 0.969 187 L HN 0.306 nan 8.230 nan 0.000 0.451 188 K N 1.689 122.303 120.400 0.357 0.000 2.338 188 K HA 0.345 4.672 4.320 0.011 0.000 0.290 188 K C 0.135 176.916 176.600 0.301 0.000 1.069 188 K CA 0.398 56.880 56.287 0.325 0.000 0.941 188 K CB 0.317 32.962 32.500 0.242 0.000 1.023 188 K HN 0.121 nan 8.250 nan 0.000 0.477 189 G N 2.206 111.216 108.800 0.351 0.000 3.285 189 G HA2 0.073 4.039 3.960 0.011 0.000 0.685 189 G HA3 0.073 4.039 3.960 0.011 0.000 0.685 189 G C -0.085 174.651 174.900 -0.273 0.000 0.938 189 G CA -0.519 44.641 45.100 0.100 0.000 0.778 189 G HN 1.049 nan 8.290 nan 0.000 0.515 190 G N -0.371 107.898 108.800 -0.884 0.000 2.494 190 G HA2 0.885 4.851 3.960 0.011 0.000 0.308 190 G HA3 0.885 4.851 3.960 0.011 0.000 0.308 190 G C -0.653 173.570 174.900 -1.129 0.000 1.263 190 G CA 0.659 44.818 45.100 -1.568 0.000 0.840 190 G HN 1.992 nan 8.290 nan 0.000 0.479 191 S N -1.109 114.022 115.700 -0.947 0.000 2.500 191 S HA 0.602 5.079 4.470 0.011 0.000 0.301 191 S C 1.307 175.887 174.600 -0.033 0.000 1.092 191 S CA 0.690 58.674 58.200 -0.361 0.000 1.030 191 S CB 1.424 64.478 63.200 -0.243 0.000 1.031 191 S HN 1.771 nan 8.310 nan 0.000 0.483 192 A N 4.750 127.638 122.820 0.114 0.000 1.940 192 A HA -0.032 4.295 4.320 0.011 0.000 0.219 192 A C 1.803 179.471 177.584 0.139 0.000 1.176 192 A CA 1.571 53.733 52.037 0.208 0.000 0.631 192 A CB -0.888 18.218 19.000 0.176 0.000 0.814 192 A HN 0.893 nan 8.150 nan 0.000 0.446 193 I N -0.637 119.984 120.570 0.085 0.000 2.264 193 I HA -0.287 3.890 4.170 0.011 0.000 0.248 193 I C 2.542 178.678 176.117 0.031 0.000 1.111 193 I CA 1.787 63.122 61.300 0.058 0.000 1.382 193 I CB -0.319 37.707 38.000 0.043 0.000 1.060 193 I HN 0.544 nan 8.210 nan 0.000 0.418 194 E N 1.278 121.487 120.200 0.016 0.000 2.023 194 E HA -0.291 4.066 4.350 0.011 0.000 0.196 194 E C 2.283 178.921 176.600 0.063 0.000 1.003 194 E CA 1.687 58.103 56.400 0.027 0.000 0.809 194 E CB -0.066 29.603 29.700 -0.051 0.000 0.755 194 E HN 0.495 nan 8.360 nan 0.000 0.449 195 A N 0.838 123.715 122.820 0.095 0.000 1.898 195 A HA -0.162 4.164 4.320 0.011 0.000 0.216 195 A C 2.252 179.514 177.584 -0.536 0.000 1.181 195 A CA 1.581 53.421 52.037 -0.328 0.000 0.620 195 A CB -0.525 18.234 19.000 -0.402 0.000 0.819 195 A HN 0.306 nan 8.150 nan 0.000 0.442 196 M N -0.734 118.783 119.600 -0.137 0.000 2.073 196 M HA -0.241 4.245 4.480 0.011 0.000 0.258 196 M C 2.117 178.424 176.300 0.010 0.000 1.070 196 M CA 2.104 57.412 55.300 0.014 0.000 1.103 196 M CB -0.570 32.082 32.600 0.087 0.000 1.321 196 M HN 0.511 nan 8.290 nan 0.000 0.405 197 E N 0.232 120.429 120.200 -0.006 0.000 2.085 197 E HA -0.211 4.146 4.350 0.011 0.000 0.194 197 E C 1.548 178.174 176.600 0.043 0.000 0.994 197 E CA 1.306 57.710 56.400 0.007 0.000 0.801 197 E CB -0.172 29.549 29.700 0.035 0.000 0.743 197 E HN 0.467 nan 8.360 nan 0.000 0.453 198 D N -0.166 120.245 120.400 0.018 0.000 2.218 198 D HA -0.129 4.518 4.640 0.011 0.000 0.204 198 D C 1.291 177.772 176.300 0.301 0.000 0.976 198 D CA 0.857 54.931 54.000 0.124 0.000 0.853 198 D CB -0.074 40.763 40.800 0.062 0.000 0.939 198 D HN 0.164 nan 8.370 nan 0.000 0.481 199 F N 0.018 120.166 119.950 0.330 0.000 2.664 199 F HA 0.097 4.631 4.527 0.010 0.000 0.296 199 F C 2.250 178.288 175.800 0.396 0.000 1.125 199 F CA 0.642 58.883 58.000 0.402 0.000 1.444 199 F CB -0.483 38.685 39.000 0.280 0.000 1.114 199 F HN -0.019 nan 8.300 nan 0.000 0.576 200 T N -5.468 109.278 114.554 0.321 0.000 2.989 200 T HA 0.390 4.747 4.350 0.011 0.000 0.250 200 T C 1.769 176.343 174.700 -0.210 0.000 0.981 200 T CA 0.546 62.748 62.100 0.171 0.000 0.980 200 T CB 0.173 69.099 68.868 0.096 0.000 1.133 200 T HN 0.227 nan 8.240 nan 0.000 0.489 201 G N 1.398 109.787 108.800 -0.686 0.000 2.153 201 G HA2 -0.008 3.958 3.960 0.011 0.000 0.252 201 G HA3 -0.008 3.958 3.960 0.011 0.000 0.252 201 G C 0.455 174.837 174.900 -0.864 0.000 0.994 201 G CA 0.129 44.166 45.100 -1.771 0.000 0.698 201 G HN 1.041 nan 8.290 nan 0.000 0.521 202 G N -1.728 106.843 108.800 -0.382 0.000 2.557 202 G HA2 0.721 4.688 3.960 0.011 0.000 0.302 202 G HA3 0.721 4.688 3.960 0.011 0.000 0.302 202 G C -0.368 174.471 174.900 -0.102 0.000 1.311 202 G CA -0.067 44.922 45.100 -0.186 0.000 1.030 202 G HN 0.949 nan 8.290 nan 0.000 0.509 203 V N 0.064 119.951 119.914 -0.046 0.000 2.555 203 V HA 0.662 4.789 4.120 0.011 0.000 0.302 203 V C 0.481 176.579 176.094 0.006 0.000 1.038 203 V CA -0.853 61.439 62.300 -0.013 0.000 0.887 203 V CB 1.263 33.082 31.823 -0.007 0.000 0.991 203 V HN 1.047 nan 8.190 nan 0.000 0.434 204 A N 3.313 126.144 122.820 0.018 0.000 2.331 204 A HA 0.652 4.979 4.320 0.011 0.000 0.283 204 A C -0.114 177.490 177.584 0.033 0.000 1.142 204 A CA -0.356 51.707 52.037 0.043 0.000 0.812 204 A CB 0.547 19.581 19.000 0.057 0.000 1.074 204 A HN 0.918 nan 8.150 nan 0.000 0.497 205 E N 1.284 121.517 120.200 0.054 0.000 2.191 205 E HA 0.514 4.870 4.350 0.011 0.000 0.274 205 E C -0.923 175.697 176.600 0.034 0.000 0.948 205 E CA -0.402 55.996 56.400 -0.004 0.000 0.802 205 E CB 1.198 30.888 29.700 -0.016 0.000 1.137 205 E HN 0.517 nan 8.360 nan 0.000 0.397 206 T N 3.992 118.506 114.554 -0.067 0.000 2.797 206 T HA 0.437 4.793 4.350 0.011 0.000 0.279 206 T C -1.070 173.543 174.700 -0.144 0.000 0.991 206 T CA -0.335 61.771 62.100 0.010 0.000 0.979 206 T CB 0.221 69.107 68.868 0.031 0.000 0.943 206 T HN 0.275 nan 8.240 nan 0.000 0.444 207 F N 1.664 121.615 119.950 0.002 0.000 2.507 207 F HA 0.549 5.082 4.527 0.010 0.000 0.327 207 F C 0.486 176.206 175.800 -0.133 0.000 1.068 207 F CA -0.933 57.006 58.000 -0.101 0.000 0.965 207 F CB 1.932 40.840 39.000 -0.153 0.000 1.192 207 F HN 0.324 nan 8.300 nan 0.000 0.476 208 Q N 0.761 120.559 119.800 -0.003 0.000 2.330 208 Q HA 0.213 4.559 4.340 0.011 0.000 0.269 208 Q C 0.345 176.266 176.000 -0.132 0.000 1.022 208 Q CA -0.290 55.467 55.803 -0.076 0.000 0.796 208 Q CB 2.151 30.837 28.738 -0.087 0.000 1.271 208 Q HN 0.856 nan 8.270 nan 0.000 0.450 209 T N 2.538 117.021 114.554 -0.119 0.000 2.821 209 T HA -0.018 4.338 4.350 0.011 0.000 0.267 209 T C 0.882 175.513 174.700 -0.115 0.000 1.046 209 T CA 1.544 63.583 62.100 -0.102 0.000 1.139 209 T CB 0.233 69.014 68.868 -0.145 0.000 0.871 209 T HN 0.540 nan 8.240 nan 0.000 0.454 210 K N 0.194 120.526 120.400 -0.113 0.000 2.367 210 K HA 0.179 4.506 4.320 0.011 0.000 0.194 210 K C 0.381 176.937 176.600 -0.074 0.000 1.027 210 K CA 0.277 56.510 56.287 -0.090 0.000 1.075 210 K CB 0.557 33.003 32.500 -0.090 0.000 0.845 210 K HN 0.361 nan 8.250 nan 0.000 0.529 211 E N 0.868 121.015 120.200 -0.089 0.000 3.846 211 E HA 0.243 4.600 4.350 0.011 0.000 0.216 211 E C -1.128 175.415 176.600 -0.095 0.000 1.092 211 E CA -0.411 55.946 56.400 -0.072 0.000 1.370 211 E CB 1.396 31.059 29.700 -0.063 0.000 1.227 211 E HN 0.149 nan 8.360 nan 0.000 0.442 212 A N 1.510 124.249 122.820 -0.136 0.000 2.294 212 A HA 0.694 5.020 4.320 0.011 0.000 0.330 212 A C -2.305 175.254 177.584 -0.042 0.000 1.133 212 A CA -1.497 50.404 52.037 -0.227 0.000 0.836 212 A CB 0.274 18.806 19.000 -0.779 0.000 1.190 212 A HN 0.060 nan 8.150 nan 0.000 0.492 213 P HA 0.125 nan 4.420 nan 0.000 0.269 213 P C 0.421 177.813 177.300 0.155 0.000 1.217 213 P CA -0.065 63.102 63.100 0.112 0.000 0.783 213 P CB 0.433 32.233 31.700 0.166 0.000 0.898 214 E N 0.947 121.222 120.200 0.124 0.000 2.130 214 E HA -0.223 4.134 4.350 0.011 0.000 0.196 214 E C 1.064 177.766 176.600 0.170 0.000 0.998 214 E CA 1.314 57.792 56.400 0.131 0.000 0.806 214 E CB -0.229 29.523 29.700 0.088 0.000 0.738 214 E HN 0.509 nan 8.360 nan 0.000 0.459 215 N N 0.374 119.173 118.700 0.165 0.000 2.322 215 N HA -0.085 4.661 4.740 0.011 0.000 0.216 215 N C 0.992 176.625 175.510 0.205 0.000 1.144 215 N CA -0.048 53.096 53.050 0.156 0.000 0.830 215 N CB -0.194 38.354 38.487 0.101 0.000 1.034 215 N HN 0.042 nan 8.380 nan 0.000 0.484 216 F N 1.643 121.648 119.950 0.092 0.000 2.120 216 F HA -0.215 4.316 4.527 0.006 0.000 0.300 216 F C 1.902 177.690 175.800 -0.019 0.000 1.095 216 F CA 0.969 58.996 58.000 0.044 0.000 1.249 216 F CB -0.708 38.393 39.000 0.167 0.000 0.995 216 F HN 0.135 nan 8.300 nan 0.000 0.480 217 Y N 1.203 121.373 120.300 -0.217 0.000 2.097 217 Y HA -0.291 4.269 4.550 0.016 0.000 0.282 217 Y C 2.721 178.336 175.900 -0.476 0.000 1.152 217 Y CA 2.563 60.225 58.100 -0.730 0.000 1.136 217 Y CB -0.943 37.094 38.460 -0.704 0.000 0.975 217 Y HN 0.352 nan 8.280 nan 0.000 0.498 218 E N 0.110 120.205 120.200 -0.176 0.000 2.085 218 E HA -0.248 4.109 4.350 0.011 0.000 0.194 218 E C 2.121 178.591 176.600 -0.218 0.000 0.994 218 E CA 2.029 58.323 56.400 -0.178 0.000 0.801 218 E CB -0.477 29.208 29.700 -0.026 0.000 0.743 218 E HN 0.658 nan 8.360 nan 0.000 0.453 219 I N 0.760 121.234 120.570 -0.161 0.000 2.163 219 I HA -0.312 3.864 4.170 0.011 0.000 0.243 219 I C 2.451 178.414 176.117 -0.257 0.000 1.085 219 I CA 1.085 62.305 61.300 -0.133 0.000 1.347 219 I CB -0.258 37.719 38.000 -0.038 0.000 1.044 219 I HN 0.229 nan 8.210 nan 0.000 0.408 220 L N 0.083 121.033 121.223 -0.456 0.000 2.044 220 L HA -0.191 4.156 4.340 0.011 0.000 0.205 220 L C 2.630 179.221 176.870 -0.465 0.000 1.075 220 L CA 1.316 55.853 54.840 -0.504 0.000 0.747 220 L CB -0.758 40.864 42.059 -0.728 0.000 0.903 220 L HN 0.273 nan 8.230 nan 0.000 0.435 221 E N 0.995 120.833 120.200 -0.603 0.000 2.086 221 E HA -0.304 4.053 4.350 0.011 0.000 0.200 221 E C 2.132 178.564 176.600 -0.279 0.000 1.012 221 E CA 1.833 57.946 56.400 -0.479 0.000 0.812 221 E CB 0.074 29.450 29.700 -0.540 0.000 0.743 221 E HN 0.404 nan 8.360 nan 0.000 0.453 222 K N -0.324 119.940 120.400 -0.227 0.000 2.103 222 K HA -0.036 4.290 4.320 0.011 0.000 0.204 222 K C 2.124 178.657 176.600 -0.111 0.000 1.052 222 K CA 0.764 56.969 56.287 -0.137 0.000 0.945 222 K CB -0.052 32.390 32.500 -0.097 0.000 0.722 222 K HN 0.148 nan 8.250 nan 0.000 0.443 223 A N 1.404 124.150 122.820 -0.124 0.000 1.877 223 A HA -0.179 4.147 4.320 0.011 0.000 0.216 223 A C 2.091 179.618 177.584 -0.094 0.000 1.186 223 A CA 1.256 53.241 52.037 -0.086 0.000 0.620 223 A CB -0.595 18.358 19.000 -0.077 0.000 0.822 223 A HN 0.194 nan 8.150 nan 0.000 0.443 224 L N -0.266 120.871 121.223 -0.143 0.000 2.017 224 L HA -0.154 4.192 4.340 0.011 0.000 0.208 224 L C 2.345 179.153 176.870 -0.104 0.000 1.073 224 L CA 2.240 56.999 54.840 -0.135 0.000 0.745 224 L CB -0.442 41.504 42.059 -0.188 0.000 0.894 224 L HN 0.351 nan 8.230 nan 0.000 0.432 225 K N -0.534 119.802 120.400 -0.108 0.000 2.057 225 K HA -0.167 4.160 4.320 0.011 0.000 0.207 225 K C 1.729 178.293 176.600 -0.059 0.000 1.049 225 K CA 1.659 57.898 56.287 -0.081 0.000 0.931 225 K CB -0.174 32.276 32.500 -0.083 0.000 0.714 225 K HN 0.422 nan 8.250 nan 0.000 0.440 226 R N -0.260 120.208 120.500 -0.053 0.000 2.335 226 R HA 0.093 4.439 4.340 0.011 0.000 0.223 226 R C 0.648 176.930 176.300 -0.029 0.000 0.940 226 R CA 0.723 56.802 56.100 -0.036 0.000 1.086 226 R CB 0.101 30.384 30.300 -0.028 0.000 1.073 226 R HN 0.207 nan 8.270 nan 0.000 0.504 227 G N 0.422 109.200 108.800 -0.037 0.000 2.176 227 G HA2 -0.299 3.668 3.960 0.011 0.000 0.253 227 G HA3 -0.299 3.668 3.960 0.011 0.000 0.253 227 G C -0.013 174.879 174.900 -0.013 0.000 0.979 227 G CA 0.197 45.281 45.100 -0.027 0.000 0.641 227 G HN 0.394 nan 8.290 nan 0.000 0.530 228 S N 0.404 116.096 115.700 -0.013 0.000 2.563 228 S HA 0.418 4.895 4.470 0.011 0.000 0.284 228 S C 0.897 175.503 174.600 0.010 0.000 1.331 228 S CA -0.115 58.089 58.200 0.007 0.000 1.047 228 S CB 0.652 63.857 63.200 0.008 0.000 0.859 228 S HN 0.460 nan 8.310 nan 0.000 0.514 229 L N 3.215 124.464 121.223 0.043 0.000 2.313 229 L HA 0.316 4.662 4.340 0.011 0.000 0.282 229 L C -0.791 176.110 176.870 0.051 0.000 1.092 229 L CA -0.512 54.361 54.840 0.056 0.000 0.831 229 L CB -0.114 42.010 42.059 0.110 0.000 1.159 229 L HN 0.355 nan 8.230 nan 0.000 0.442 230 L N 3.193 124.428 121.223 0.019 0.000 2.322 230 L HA 0.790 5.137 4.340 0.011 0.000 0.281 230 L C 0.481 177.376 176.870 0.041 0.000 1.014 230 L CA 0.126 54.978 54.840 0.019 0.000 0.815 230 L CB 1.849 43.871 42.059 -0.061 0.000 1.247 230 L HN 0.618 nan 8.230 nan 0.000 0.421 231 G N 0.613 109.476 108.800 0.105 0.000 2.730 231 G HA2 0.769 4.736 3.960 0.011 0.000 0.289 231 G HA3 0.769 4.736 3.960 0.011 0.000 0.289 231 G C -1.358 173.672 174.900 0.217 0.000 1.341 231 G CA -0.427 44.766 45.100 0.154 0.000 0.932 231 G HN 0.921 nan 8.290 nan 0.000 0.481 232 C N -1.721 117.754 119.300 0.291 0.000 3.312 232 C HA 0.931 5.397 4.460 0.011 0.000 0.332 232 C C -1.184 174.151 174.990 0.575 0.000 1.340 232 C CA -1.414 57.792 59.018 0.313 0.000 1.265 232 C CB 0.427 28.263 27.740 0.159 0.000 1.563 232 C HN 1.666 nan 8.230 nan 0.000 0.471 233 F N -1.078 119.145 119.950 0.455 0.000 2.741 233 F HA 0.840 5.375 4.527 0.014 0.000 0.311 233 F C -1.674 174.318 175.800 0.319 0.000 1.149 233 F CA -1.476 56.823 58.000 0.499 0.000 0.930 233 F CB 0.630 39.822 39.000 0.320 0.000 1.312 233 F HN 0.632 nan 8.300 nan 0.000 0.450 234 I N 2.345 123.126 120.570 0.353 0.000 2.353 234 I HA 0.252 4.429 4.170 0.011 0.000 0.293 234 I C -0.425 175.854 176.117 0.270 0.000 0.992 234 I CA -0.586 60.744 61.300 0.051 0.000 1.268 234 I CB 0.936 38.856 38.000 -0.133 0.000 1.387 234 I HN 0.472 nan 8.210 nan 0.000 0.478 235 D N 3.650 124.130 120.400 0.135 0.000 2.399 235 D HA 0.053 4.699 4.640 0.011 0.000 0.241 235 D C 0.002 176.391 176.300 0.149 0.000 1.133 235 D CA 0.429 54.557 54.000 0.214 0.000 0.890 235 D CB 1.268 42.131 40.800 0.105 0.000 1.201 235 D HN 0.362 nan 8.370 nan 0.000 0.432 236 T N 1.721 116.368 114.554 0.155 0.000 2.749 236 T HA 0.193 4.549 4.350 0.011 0.000 0.287 236 T C 1.376 176.123 174.700 0.077 0.000 0.970 236 T CA -0.528 61.635 62.100 0.105 0.000 0.980 236 T CB 0.586 69.515 68.868 0.103 0.000 0.924 236 T HN 0.244 nan 8.240 nan 0.000 0.456 237 R N 2.285 122.820 120.500 0.057 0.000 2.092 237 R HA 0.050 4.397 4.340 0.011 0.000 0.231 237 R C 0.829 177.152 176.300 0.040 0.000 1.119 237 R CA 0.746 56.871 56.100 0.042 0.000 0.970 237 R CB 0.084 30.403 30.300 0.032 0.000 0.864 237 R HN 0.673 nan 8.270 nan 0.000 0.440 238 S N -2.495 113.231 115.700 0.043 0.000 2.618 238 S HA 0.539 5.016 4.470 0.011 0.000 0.277 238 S C 0.456 175.083 174.600 0.045 0.000 1.138 238 S CA -0.487 57.736 58.200 0.039 0.000 0.844 238 S CB 1.903 65.123 63.200 0.033 0.000 1.127 238 S HN 0.038 nan 8.310 nan 0.000 0.474 239 A N 1.261 124.105 122.820 0.040 0.000 2.032 239 A HA 0.135 4.462 4.320 0.011 0.000 0.221 239 A C 2.261 179.875 177.584 0.049 0.000 1.165 239 A CA 2.084 54.147 52.037 0.043 0.000 0.645 239 A CB -1.582 17.439 19.000 0.037 0.000 0.807 239 A HN 1.620 nan 8.150 nan 0.000 0.453 240 A N -0.837 122.009 122.820 0.044 0.000 2.076 240 A HA -0.173 4.153 4.320 0.011 0.000 0.220 240 A C 1.919 179.536 177.584 0.054 0.000 1.160 240 A CA 1.726 53.790 52.037 0.045 0.000 0.653 240 A CB -0.355 18.667 19.000 0.037 0.000 0.801 240 A HN 0.660 nan 8.150 nan 0.000 0.455 241 E N -0.227 120.008 120.200 0.059 0.000 2.400 241 E HA 0.055 4.411 4.350 0.011 0.000 0.195 241 E C 0.439 177.089 176.600 0.083 0.000 1.012 241 E CA 0.042 56.482 56.400 0.067 0.000 0.875 241 E CB 0.125 29.863 29.700 0.063 0.000 0.859 241 E HN 0.448 nan 8.360 nan 0.000 0.498 242 S N 1.546 117.298 115.700 0.087 0.000 2.885 242 S HA -0.148 4.328 4.470 0.011 0.000 0.334 242 S C 0.213 174.889 174.600 0.126 0.000 1.224 242 S CA 0.538 58.802 58.200 0.106 0.000 1.080 242 S CB -0.063 63.196 63.200 0.098 0.000 0.801 242 S HN 0.321 nan 8.310 nan 0.000 0.510 243 E N -0.282 120.005 120.200 0.145 0.000 3.413 243 E HA -0.211 4.146 4.350 0.011 0.000 0.300 243 E C 0.097 176.781 176.600 0.140 0.000 0.891 243 E CA 1.011 57.507 56.400 0.159 0.000 1.050 243 E CB -2.199 27.634 29.700 0.221 0.000 1.534 243 E HN 0.864 nan 8.360 nan 0.000 0.436 244 A N 1.260 124.149 122.820 0.114 0.000 2.409 244 A HA 0.389 4.715 4.320 0.011 0.000 0.262 244 A C 0.565 178.210 177.584 0.103 0.000 1.113 244 A CA -0.020 52.079 52.037 0.103 0.000 0.790 244 A CB 0.244 19.296 19.000 0.086 0.000 1.046 244 A HN 0.208 nan 8.150 nan 0.000 0.496 245 R N 2.268 122.833 120.500 0.109 0.000 2.248 245 R HA 0.290 4.636 4.340 0.011 0.000 0.328 245 R C 0.643 177.002 176.300 0.099 0.000 1.067 245 R CA 0.390 56.557 56.100 0.112 0.000 0.924 245 R CB 0.316 30.688 30.300 0.121 0.000 1.013 245 R HN 0.863 nan 8.270 nan 0.000 0.454 246 T N 1.891 116.517 114.554 0.121 0.000 2.828 246 T HA 0.234 4.590 4.350 0.011 0.000 0.290 246 T C -1.624 173.137 174.700 0.103 0.000 1.019 246 T CA -1.582 60.608 62.100 0.150 0.000 1.031 246 T CB 1.217 70.234 68.868 0.248 0.000 1.001 246 T HN 0.414 nan 8.240 nan 0.000 0.531 247 P HA 0.033 nan 4.420 nan 0.000 0.221 247 P C 0.760 177.891 177.300 -0.282 0.000 1.145 247 P CA 0.871 63.870 63.100 -0.169 0.000 0.795 247 P CB -0.200 31.315 31.700 -0.308 0.000 0.775 248 F N -1.212 118.717 119.950 -0.036 0.000 2.802 248 F HA 0.254 4.788 4.527 0.012 0.000 0.300 248 F C 1.837 177.556 175.800 -0.135 0.000 1.168 248 F CA 0.824 58.731 58.000 -0.155 0.000 1.433 248 F CB -0.920 38.019 39.000 -0.103 0.000 1.115 248 F HN -0.002 nan 8.300 nan 0.000 0.582 249 G N 0.639 109.486 108.800 0.079 0.000 2.143 249 G HA2 -0.283 3.683 3.960 0.011 0.000 0.249 249 G HA3 -0.283 3.683 3.960 0.011 0.000 0.249 249 G C 0.112 175.096 174.900 0.140 0.000 0.981 249 G CA -0.127 45.016 45.100 0.072 0.000 0.665 249 G HN 0.288 nan 8.290 nan 0.000 0.528 250 L N 0.600 121.935 121.223 0.186 0.000 2.375 250 L HA 0.653 5.000 4.340 0.011 0.000 0.268 250 L C 0.518 177.486 176.870 0.164 0.000 1.058 250 L CA -1.333 53.625 54.840 0.198 0.000 0.803 250 L CB 1.111 43.214 42.059 0.073 0.000 1.212 250 L HN -0.071 nan 8.230 nan 0.000 0.451 251 I N 1.669 122.368 120.570 0.216 0.000 2.354 251 I HA 0.329 4.506 4.170 0.011 0.000 0.292 251 I C 0.106 176.321 176.117 0.165 0.000 0.989 251 I CA -0.662 60.676 61.300 0.063 0.000 1.188 251 I CB 1.324 39.067 38.000 -0.428 0.000 1.342 251 I HN 0.538 nan 8.210 nan 0.000 0.457 252 K N 3.192 123.664 120.400 0.120 0.000 2.185 252 K HA 0.396 4.723 4.320 0.011 0.000 0.271 252 K C 0.784 177.501 176.600 0.196 0.000 1.013 252 K CA -0.049 56.325 56.287 0.144 0.000 0.943 252 K CB 0.803 33.366 32.500 0.105 0.000 0.998 252 K HN 0.914 nan 8.250 nan 0.000 0.468 253 G N 2.269 111.208 108.800 0.233 0.000 2.323 253 G HA2 -0.276 3.691 3.960 0.011 0.000 0.292 253 G HA3 -0.276 3.691 3.960 0.011 0.000 0.292 253 G C -0.573 174.442 174.900 0.193 0.000 1.040 253 G CA 0.597 45.808 45.100 0.185 0.000 0.942 253 G HN 0.788 nan 8.290 nan 0.000 0.506 254 H N -0.560 118.592 119.070 0.138 0.000 2.924 254 H HA 0.636 5.198 4.556 0.010 0.000 0.333 254 H C 0.205 175.634 175.328 0.168 0.000 0.979 254 H CA 0.222 56.307 56.048 0.062 0.000 1.326 254 H CB 1.076 30.807 29.762 -0.052 0.000 1.600 254 H HN 0.668 nan 8.280 nan 0.000 0.520 255 A N 4.977 127.686 122.820 -0.185 0.000 2.492 255 A HA 0.286 4.612 4.320 0.011 0.000 0.254 255 A C -1.054 176.465 177.584 -0.108 0.000 1.091 255 A CA 0.227 52.253 52.037 -0.018 0.000 0.768 255 A CB -0.490 18.499 19.000 -0.018 0.000 1.028 255 A HN 0.690 nan 8.150 nan 0.000 0.498 256 Y N 1.156 121.528 120.300 0.119 0.000 2.487 256 Y HA 0.407 4.965 4.550 0.013 0.000 0.337 256 Y C 0.812 176.727 175.900 0.025 0.000 1.076 256 Y CA -0.362 57.791 58.100 0.088 0.000 1.115 256 Y CB 2.135 40.706 38.460 0.185 0.000 1.235 256 Y HN 0.614 nan 8.280 nan 0.000 0.468 257 S N 1.642 117.408 115.700 0.111 0.000 2.513 257 S HA 0.363 4.839 4.470 0.011 0.000 0.276 257 S C -0.596 173.963 174.600 -0.069 0.000 1.254 257 S CA -0.806 57.403 58.200 0.016 0.000 1.053 257 S CB 0.802 63.985 63.200 -0.028 0.000 0.958 257 S HN 0.342 nan 8.310 nan 0.000 0.491 258 V N 3.742 123.589 119.914 -0.112 0.000 2.432 258 V HA 0.294 4.420 4.120 0.011 0.000 0.271 258 V C 1.294 177.248 176.094 -0.234 0.000 1.046 258 V CA -0.134 62.019 62.300 -0.245 0.000 0.945 258 V CB 0.684 32.348 31.823 -0.265 0.000 0.992 258 V HN 1.128 nan 8.190 nan 0.000 0.471 259 T N 0.290 114.661 114.554 -0.306 0.000 3.043 259 T HA 0.449 4.806 4.350 0.011 0.000 0.272 259 T C 0.509 175.038 174.700 -0.286 0.000 0.990 259 T CA 0.378 62.322 62.100 -0.260 0.000 0.897 259 T CB 0.574 69.292 68.868 -0.250 0.000 1.111 259 T HN 0.981 nan 8.240 nan 0.000 0.529 260 G N 0.913 109.493 108.800 -0.368 0.000 2.755 260 G HA2 0.581 4.548 3.960 0.011 0.000 0.297 260 G HA3 0.581 4.548 3.960 0.011 0.000 0.297 260 G C -1.940 172.803 174.900 -0.262 0.000 1.441 260 G CA -0.631 44.282 45.100 -0.313 0.000 0.964 260 G HN 0.197 nan 8.290 nan 0.000 0.540 261 I N 2.032 122.528 120.570 -0.123 0.000 2.478 261 I HA 0.564 4.740 4.170 0.011 0.000 0.287 261 I C -1.172 174.953 176.117 0.013 0.000 1.042 261 I CA -0.369 60.838 61.300 -0.155 0.000 1.067 261 I CB 1.924 39.644 38.000 -0.467 0.000 1.233 261 I HN 0.537 nan 8.210 nan 0.000 0.431 262 D N 3.914 124.395 120.400 0.135 0.000 2.851 262 D HA 0.498 5.144 4.640 0.011 0.000 0.339 262 D C -1.427 174.828 176.300 -0.074 0.000 1.347 262 D CA -0.292 53.730 54.000 0.037 0.000 0.888 262 D CB 1.927 42.729 40.800 0.004 0.000 1.431 262 D HN 0.344 nan 8.370 nan 0.000 0.509 263 Q N -0.229 119.459 119.800 -0.187 0.000 2.416 263 Q HA 0.670 5.016 4.340 0.011 0.000 0.281 263 Q C -1.091 174.732 176.000 -0.294 0.000 1.067 263 Q CA -0.853 54.806 55.803 -0.240 0.000 0.809 263 Q CB 2.848 31.499 28.738 -0.145 0.000 1.418 263 Q HN 0.316 nan 8.270 nan 0.000 0.411 264 V N -2.481 117.234 119.914 -0.332 0.000 3.159 264 V HA 0.796 4.922 4.120 0.011 0.000 0.308 264 V C -0.649 175.378 176.094 -0.111 0.000 1.190 264 V CA -0.958 61.202 62.300 -0.232 0.000 1.037 264 V CB 2.100 33.733 31.823 -0.316 0.000 1.060 264 V HN 0.652 nan 8.190 nan 0.000 0.437 265 S N 1.705 117.401 115.700 -0.007 0.000 2.465 265 S HA 0.708 5.184 4.470 0.011 0.000 0.279 265 S C -1.114 173.613 174.600 0.211 0.000 1.201 265 S CA -0.209 58.029 58.200 0.062 0.000 1.053 265 S CB -0.220 63.005 63.200 0.041 0.000 0.953 265 S HN 0.898 nan 8.310 nan 0.000 0.488 266 F N 5.408 125.379 119.950 0.036 0.000 2.585 266 F HA 0.486 5.017 4.527 0.007 0.000 0.319 266 F C 0.409 176.243 175.800 0.056 0.000 1.165 266 F CA -0.855 57.205 58.000 0.100 0.000 0.949 266 F CB 0.904 40.057 39.000 0.256 0.000 1.218 266 F HN 0.787 nan 8.300 nan 0.000 0.453 267 R N 3.699 123.873 120.500 -0.543 0.000 3.516 267 R HA -0.198 4.148 4.340 0.011 0.000 0.271 267 R C 0.978 177.180 176.300 -0.163 0.000 1.098 267 R CA 0.829 56.692 56.100 -0.395 0.000 0.732 267 R CB -2.089 27.936 30.300 -0.458 0.000 1.152 267 R HN 1.543 nan 8.270 nan 0.000 0.455 268 G N -0.500 108.249 108.800 -0.085 0.000 2.187 268 G HA2 -0.343 3.624 3.960 0.011 0.000 0.261 268 G HA3 -0.343 3.624 3.960 0.011 0.000 0.261 268 G C 0.034 174.922 174.900 -0.021 0.000 1.000 268 G CA 0.911 45.988 45.100 -0.039 0.000 0.718 268 G HN 0.459 nan 8.290 nan 0.000 0.519 269 Q N -0.930 118.868 119.800 -0.004 0.000 2.348 269 Q HA 0.494 4.840 4.340 0.011 0.000 0.271 269 Q C 0.167 176.177 176.000 0.017 0.000 1.067 269 Q CA -1.033 54.775 55.803 0.007 0.000 0.839 269 Q CB 1.846 30.596 28.738 0.019 0.000 1.354 269 Q HN 0.383 nan 8.270 nan 0.000 0.447 270 R N 1.721 122.212 120.500 -0.015 0.000 2.347 270 R HA 0.270 4.616 4.340 0.011 0.000 0.304 270 R C -0.529 175.730 176.300 -0.068 0.000 1.072 270 R CA -0.041 56.030 56.100 -0.050 0.000 0.980 270 R CB 0.402 30.660 30.300 -0.072 0.000 0.986 270 R HN 0.431 nan 8.270 nan 0.000 0.448 271 I N 4.190 124.692 120.570 -0.113 0.000 2.389 271 I HA 0.193 4.369 4.170 0.011 0.000 0.288 271 I C -0.088 175.846 176.117 -0.306 0.000 0.999 271 I CA -0.563 60.638 61.300 -0.165 0.000 1.129 271 I CB 1.698 39.602 38.000 -0.161 0.000 1.288 271 I HN 0.649 nan 8.210 nan 0.000 0.444 272 E N 6.520 126.532 120.200 -0.313 0.000 2.217 272 E HA 0.388 4.745 4.350 0.011 0.000 0.279 272 E C -0.799 175.649 176.600 -0.254 0.000 1.068 272 E CA -0.205 55.936 56.400 -0.432 0.000 0.882 272 E CB 1.132 30.356 29.700 -0.792 0.000 1.039 272 E HN 0.397 nan 8.360 nan 0.000 0.418 273 L N 3.961 125.067 121.223 -0.195 0.000 2.334 273 L HA 0.622 4.969 4.340 0.011 0.000 0.272 273 L C -0.151 176.830 176.870 0.185 0.000 1.020 273 L CA -0.909 53.875 54.840 -0.094 0.000 0.812 273 L CB 1.408 43.256 42.059 -0.351 0.000 1.264 273 L HN 0.494 nan 8.230 nan 0.000 0.439 274 I N 1.528 122.220 120.570 0.204 0.000 2.582 274 I HA 0.434 4.611 4.170 0.011 0.000 0.292 274 I C -0.809 175.181 176.117 -0.210 0.000 1.066 274 I CA -0.602 60.669 61.300 -0.050 0.000 1.053 274 I CB 2.066 39.856 38.000 -0.349 0.000 1.241 274 I HN 0.633 nan 8.210 nan 0.000 0.421 275 R N 7.672 127.790 120.500 -0.637 0.000 2.346 275 R HA 0.625 4.971 4.340 0.011 0.000 0.311 275 R C -1.453 174.393 176.300 -0.756 0.000 0.983 275 R CA -0.599 54.878 56.100 -1.038 0.000 0.880 275 R CB 1.050 30.326 30.300 -1.707 0.000 1.100 275 R HN 0.509 nan 8.270 nan 0.000 0.453 276 I N 3.502 123.580 120.570 -0.820 0.000 2.689 276 I HA 0.452 4.629 4.170 0.011 0.000 0.299 276 I C -0.354 175.361 176.117 -0.668 0.000 1.059 276 I CA -0.782 60.083 61.300 -0.724 0.000 1.055 276 I CB 1.882 39.395 38.000 -0.811 0.000 1.243 276 I HN 0.662 nan 8.210 nan 0.000 0.425 277 R N 3.474 123.826 120.500 -0.247 0.000 2.476 277 R HA 0.333 4.680 4.340 0.011 0.000 0.305 277 R C -0.627 175.735 176.300 0.104 0.000 0.965 277 R CA -0.622 55.429 56.100 -0.082 0.000 0.867 277 R CB 1.184 31.425 30.300 -0.098 0.000 1.176 277 R HN 0.609 nan 8.270 nan 0.000 0.447 278 N N 5.658 124.463 118.700 0.175 0.000 2.452 278 N HA 0.062 4.808 4.740 0.011 0.000 0.266 278 N C -1.733 173.749 175.510 -0.047 0.000 1.175 278 N CA -1.797 51.206 53.050 -0.078 0.000 0.945 278 N CB 1.351 39.896 38.487 0.097 0.000 1.063 278 N HN 0.441 nan 8.380 nan 0.000 0.472 279 P HA -0.082 nan 4.420 nan 0.000 0.225 279 P C 1.023 178.388 177.300 0.108 0.000 1.148 279 P CA 0.856 63.914 63.100 -0.070 0.000 0.779 279 P CB 0.008 31.602 31.700 -0.177 0.000 0.780 280 W N 0.584 121.908 121.300 0.041 0.000 2.387 280 W HA 0.101 4.768 4.660 0.012 0.000 0.272 280 W C 1.732 178.253 176.519 0.003 0.000 1.224 280 W CA 1.591 58.961 57.345 0.041 0.000 1.210 280 W CB -1.727 27.780 29.460 0.079 0.000 1.125 280 W HN 0.201 nan 8.180 nan 0.000 0.572 281 G N 0.942 109.879 108.800 0.229 0.000 2.147 281 G HA2 -0.229 3.738 3.960 0.011 0.000 0.244 281 G HA3 -0.229 3.738 3.960 0.011 0.000 0.244 281 G C 0.133 175.138 174.900 0.175 0.000 1.005 281 G CA 0.522 45.703 45.100 0.134 0.000 0.713 281 G HN 0.459 nan 8.290 nan 0.000 0.515 282 Q N -3.118 116.844 119.800 0.270 0.000 2.900 282 Q HA 0.552 4.899 4.340 0.011 0.000 0.297 282 Q C -0.336 175.885 176.000 0.369 0.000 0.889 282 Q CA -0.823 55.137 55.803 0.263 0.000 0.777 282 Q CB 1.179 30.032 28.738 0.191 0.000 1.518 282 Q HN 1.526 nan 8.270 nan 0.000 0.430 283 V N -0.456 119.640 119.914 0.303 0.000 3.418 283 V HA -0.183 3.943 4.120 0.011 0.000 0.479 283 V C -1.080 175.192 176.094 0.297 0.000 0.682 283 V CA 1.462 63.946 62.300 0.307 0.000 2.011 283 V CB -1.179 30.920 31.823 0.461 0.000 2.457 283 V HN 0.823 nan 8.190 nan 0.000 0.501 284 E N 4.261 124.566 120.200 0.175 0.000 2.367 284 E HA 0.293 4.650 4.350 0.011 0.000 0.273 284 E C -0.103 176.373 176.600 -0.206 0.000 0.903 284 E CA -0.897 55.503 56.400 0.001 0.000 0.764 284 E CB 2.010 31.799 29.700 0.149 0.000 1.252 284 E HN 0.739 nan 8.360 nan 0.000 0.446 285 W N 3.854 124.573 121.300 -0.968 0.000 2.651 285 W HA -0.155 4.510 4.660 0.008 0.000 0.329 285 W C -0.080 176.300 176.519 -0.231 0.000 1.077 285 W CA 1.209 58.174 57.345 -0.633 0.000 1.270 285 W CB 0.329 29.213 29.460 -0.961 0.000 1.138 285 W HN 0.708 nan 8.180 nan 0.000 0.558 286 N N 3.868 122.167 118.700 -0.668 0.000 2.238 286 N HA 0.220 4.967 4.740 0.011 0.000 0.235 286 N C 0.149 175.214 175.510 -0.742 0.000 1.209 286 N CA 0.164 52.886 53.050 -0.547 0.000 0.879 286 N CB 0.239 38.551 38.487 -0.291 0.000 1.136 286 N HN 0.289 nan 8.380 nan 0.000 0.517 287 G N -0.345 107.535 108.800 -1.533 0.000 2.736 287 G HA2 0.386 4.353 3.960 0.011 0.000 0.229 287 G HA3 0.386 4.353 3.960 0.011 0.000 0.229 287 G C -0.653 174.109 174.900 -0.229 0.000 1.380 287 G CA -0.684 43.893 45.100 -0.871 0.000 1.040 287 G HN 0.137 nan 8.290 nan 0.000 0.568 288 S N -0.225 115.567 115.700 0.154 0.000 2.626 288 S HA 0.009 4.486 4.470 0.011 0.000 0.303 288 S C -0.168 174.669 174.600 0.395 0.000 1.256 288 S CA 0.998 59.259 58.200 0.102 0.000 1.069 288 S CB -0.514 62.794 63.200 0.180 0.000 0.807 288 S HN 0.639 nan 8.310 nan 0.000 0.500 289 W N 0.163 121.480 121.300 0.030 0.000 1.828 289 W HA -0.299 4.364 4.660 0.006 0.000 0.253 289 W C 0.896 177.794 176.519 0.631 0.000 1.019 289 W CA 0.495 57.830 57.345 -0.017 0.000 0.447 289 W CB -2.730 26.695 29.460 -0.058 0.000 2.033 289 W HN 0.762 nan 8.180 nan 0.000 1.268 290 S N 0.464 116.602 115.700 0.729 0.000 2.587 290 S HA 0.133 4.610 4.470 0.011 0.000 0.260 290 S C 1.064 176.078 174.600 0.690 0.000 1.353 290 S CA 0.378 58.988 58.200 0.683 0.000 0.995 290 S CB 0.947 64.277 63.200 0.216 0.000 0.912 290 S HN 0.079 nan 8.310 nan 0.000 0.568 291 D N 0.808 121.525 120.400 0.528 0.000 2.158 291 D HA -0.044 4.603 4.640 0.011 0.000 0.197 291 D C 1.165 177.699 176.300 0.389 0.000 0.995 291 D CA 1.704 55.966 54.000 0.437 0.000 0.846 291 D CB -0.284 40.675 40.800 0.265 0.000 0.941 291 D HN 0.536 nan 8.370 nan 0.000 0.456 292 S N -0.710 115.166 115.700 0.293 0.000 2.663 292 S HA 0.117 4.593 4.470 0.011 0.000 0.243 292 S C 0.280 174.988 174.600 0.181 0.000 1.009 292 S CA -0.437 57.891 58.200 0.213 0.000 0.988 292 S CB 0.510 63.779 63.200 0.115 0.000 0.896 292 S HN 0.226 nan 8.310 nan 0.000 0.502 293 S N 2.570 118.403 115.700 0.221 0.000 2.585 293 S HA 0.243 4.720 4.470 0.011 0.000 0.273 293 S C -1.436 173.151 174.600 -0.022 0.000 1.339 293 S CA -0.884 57.337 58.200 0.036 0.000 1.028 293 S CB 0.466 63.618 63.200 -0.080 0.000 0.906 293 S HN 0.052 nan 8.310 nan 0.000 0.528 294 P HA -0.150 nan 4.420 nan 0.000 0.216 294 P C 1.000 178.180 177.300 -0.201 0.000 1.150 294 P CA 1.324 64.371 63.100 -0.089 0.000 0.843 294 P CB -0.048 31.609 31.700 -0.072 0.000 0.787 295 E N -0.660 119.219 120.200 -0.535 0.000 2.169 295 E HA -0.210 4.146 4.350 0.011 0.000 0.202 295 E C 1.889 178.029 176.600 -0.766 0.000 1.016 295 E CA 1.633 57.401 56.400 -1.053 0.000 0.817 295 E CB -1.014 27.206 29.700 -2.466 0.000 0.736 295 E HN 0.474 nan 8.360 nan 0.000 0.462 296 W N 0.114 121.171 121.300 -0.404 0.000 2.418 296 W HA -0.022 4.648 4.660 0.016 0.000 0.292 296 W C 2.321 178.804 176.519 -0.060 0.000 1.213 296 W CA 0.330 57.541 57.345 -0.223 0.000 1.283 296 W CB -0.108 29.180 29.460 -0.286 0.000 1.119 296 W HN -0.061 nan 8.180 nan 0.000 0.542 297 R N 0.349 120.955 120.500 0.176 0.000 2.211 297 R HA -0.148 4.198 4.340 0.011 0.000 0.240 297 R C 1.711 178.084 176.300 0.123 0.000 1.144 297 R CA 1.600 57.782 56.100 0.136 0.000 0.992 297 R CB -0.488 29.865 30.300 0.089 0.000 0.869 297 R HN 0.066 nan 8.270 nan 0.000 0.462 298 S N -1.059 114.717 115.700 0.128 0.000 2.537 298 S HA 0.266 4.743 4.470 0.011 0.000 0.246 298 S C -0.174 174.539 174.600 0.188 0.000 1.036 298 S CA -0.793 57.493 58.200 0.143 0.000 1.041 298 S CB 0.685 63.977 63.200 0.152 0.000 0.799 298 S HN -0.128 nan 8.310 nan 0.000 0.456 299 V N 1.490 121.529 119.914 0.207 0.000 2.483 299 V HA 0.720 4.846 4.120 0.011 0.000 0.297 299 V C 0.963 177.178 176.094 0.201 0.000 1.027 299 V CA -0.554 61.886 62.300 0.234 0.000 0.855 299 V CB 1.275 33.304 31.823 0.343 0.000 0.995 299 V HN 0.543 nan 8.190 nan 0.000 0.424 300 G N 4.969 113.858 108.800 0.147 0.000 2.667 300 G HA2 0.348 4.314 3.960 0.011 0.000 0.250 300 G HA3 0.348 4.314 3.960 0.011 0.000 0.250 300 G C -1.031 173.939 174.900 0.117 0.000 1.212 300 G CA -0.675 44.494 45.100 0.114 0.000 0.874 300 G HN 0.563 nan 8.290 nan 0.000 0.561 301 P HA -0.092 nan 4.420 nan 0.000 0.217 301 P C 1.856 179.197 177.300 0.067 0.000 1.151 301 P CA 1.694 64.841 63.100 0.079 0.000 0.828 301 P CB 0.133 31.867 31.700 0.058 0.000 0.788 302 A N 0.658 123.512 122.820 0.058 0.000 1.858 302 A HA -0.206 4.121 4.320 0.011 0.000 0.216 302 A C 2.381 179.996 177.584 0.052 0.000 1.190 302 A CA 2.030 54.095 52.037 0.046 0.000 0.617 302 A CB -1.483 17.539 19.000 0.036 0.000 0.827 302 A HN 0.159 nan 8.150 nan 0.000 0.443 303 E N -0.550 119.688 120.200 0.064 0.000 2.204 303 E HA -0.209 4.148 4.350 0.011 0.000 0.195 303 E C 2.083 178.735 176.600 0.087 0.000 0.990 303 E CA 1.571 58.009 56.400 0.064 0.000 0.821 303 E CB -0.141 29.604 29.700 0.076 0.000 0.750 303 E HN 0.746 nan 8.360 nan 0.000 0.477 304 Q N -0.238 119.632 119.800 0.118 0.000 2.204 304 Q HA -0.059 4.287 4.340 0.011 0.000 0.198 304 Q C 1.977 178.032 176.000 0.091 0.000 0.946 304 Q CA 0.968 56.857 55.803 0.144 0.000 0.859 304 Q CB 0.005 28.850 28.738 0.179 0.000 0.946 304 Q HN 0.091 nan 8.270 nan 0.000 0.474 305 K N 0.356 120.796 120.400 0.068 0.000 2.148 305 K HA -0.167 4.159 4.320 0.011 0.000 0.204 305 K C 2.109 178.741 176.600 0.053 0.000 1.050 305 K CA 1.000 57.316 56.287 0.048 0.000 0.942 305 K CB -0.007 32.515 32.500 0.036 0.000 0.724 305 K HN 0.037 nan 8.250 nan 0.000 0.446 306 R N 0.044 120.575 120.500 0.052 0.000 2.090 306 R HA -0.056 4.290 4.340 0.011 0.000 0.228 306 R C 1.404 177.747 176.300 0.071 0.000 1.110 306 R CA 0.855 56.983 56.100 0.046 0.000 0.973 306 R CB 0.050 30.366 30.300 0.026 0.000 0.869 306 R HN 0.132 nan 8.270 nan 0.000 0.440 307 L N 0.251 121.517 121.223 0.072 0.000 2.591 307 L HA 0.065 4.412 4.340 0.011 0.000 0.228 307 L C 0.475 177.527 176.870 0.304 0.000 1.133 307 L CA 0.629 55.541 54.840 0.122 0.000 0.880 307 L CB -0.400 41.587 42.059 -0.121 0.000 1.033 307 L HN 0.323 nan 8.230 nan 0.000 0.450 308 C N 0.294 119.704 119.300 0.183 0.000 4.365 308 C HA -0.234 4.233 4.460 0.011 0.000 0.299 308 C C 1.168 176.253 174.990 0.158 0.000 1.409 308 C CA 0.100 59.208 59.018 0.149 0.000 2.007 308 C CB -3.159 24.668 27.740 0.145 0.000 1.264 308 C HN 0.601 nan 8.230 nan 0.000 0.777 309 H N 1.238 120.298 119.070 -0.017 0.000 2.848 309 H HA 0.447 5.010 4.556 0.012 0.000 0.317 309 H C 0.437 175.641 175.328 -0.208 0.000 1.046 309 H CA 1.768 57.677 56.048 -0.231 0.000 1.470 309 H CB 1.152 30.386 29.762 -0.880 0.000 1.483 309 H HN 0.713 nan 8.280 nan 0.000 0.548 310 T N 1.550 115.688 114.554 -0.693 0.000 2.868 310 T HA 0.562 4.918 4.350 0.011 0.000 0.306 310 T C -0.824 173.595 174.700 -0.468 0.000 1.224 310 T CA -0.776 60.951 62.100 -0.621 0.000 1.012 310 T CB 1.302 70.020 68.868 -0.249 0.000 1.221 310 T HN 0.702 nan 8.240 nan 0.000 0.499 311 A N 2.639 125.266 122.820 -0.322 0.000 2.415 311 A HA 0.711 5.037 4.320 0.011 0.000 0.309 311 A C -0.360 177.198 177.584 -0.044 0.000 1.356 311 A CA -0.494 51.478 52.037 -0.108 0.000 0.998 311 A CB -0.822 18.144 19.000 -0.056 0.000 1.145 311 A HN 0.832 nan 8.150 nan 0.000 0.545 312 L N 1.903 123.131 121.223 0.009 0.000 2.526 312 L HA 0.254 4.600 4.340 0.011 0.000 0.263 312 L C -0.976 175.941 176.870 0.079 0.000 0.943 312 L CA -0.872 53.986 54.840 0.029 0.000 0.859 312 L CB 2.430 44.497 42.059 0.013 0.000 1.313 312 L HN 0.585 nan 8.230 nan 0.000 0.406 313 D N 1.803 122.250 120.400 0.079 0.000 2.600 313 D HA 0.053 4.699 4.640 0.011 0.000 0.226 313 D C 0.470 176.837 176.300 0.112 0.000 1.119 313 D CA 0.078 54.145 54.000 0.111 0.000 1.051 313 D CB 0.349 41.204 40.800 0.093 0.000 1.106 313 D HN 0.507 nan 8.370 nan 0.000 0.491 314 D N 0.412 120.885 120.400 0.123 0.000 2.398 314 D HA 0.163 4.809 4.640 0.011 0.000 0.210 314 D C 1.549 177.932 176.300 0.138 0.000 1.094 314 D CA 0.268 54.329 54.000 0.101 0.000 0.839 314 D CB 0.039 40.876 40.800 0.062 0.000 0.963 314 D HN 0.312 nan 8.370 nan 0.000 0.506 315 G N 0.253 109.186 108.800 0.222 0.000 2.195 315 G HA2 -0.300 3.666 3.960 0.011 0.000 0.246 315 G HA3 -0.300 3.666 3.960 0.011 0.000 0.246 315 G C 0.010 175.100 174.900 0.316 0.000 0.984 315 G CA 0.167 45.443 45.100 0.294 0.000 0.633 315 G HN 0.546 nan 8.290 nan 0.000 0.525 316 E N 0.162 120.488 120.200 0.209 0.000 2.151 316 E HA 0.663 5.019 4.350 0.011 0.000 0.275 316 E C -0.248 176.451 176.600 0.165 0.000 0.936 316 E CA -1.157 55.258 56.400 0.026 0.000 0.777 316 E CB 0.571 30.230 29.700 -0.068 0.000 1.108 316 E HN 0.541 nan 8.360 nan 0.000 0.401 317 F N 1.069 121.050 119.950 0.050 0.000 2.645 317 F HA 0.613 5.146 4.527 0.009 0.000 0.310 317 F C -1.397 174.415 175.800 0.021 0.000 1.102 317 F CA -1.402 56.703 58.000 0.174 0.000 0.952 317 F CB 0.588 39.807 39.000 0.366 0.000 1.326 317 F HN 0.302 nan 8.300 nan 0.000 0.456 318 W N 2.312 123.911 121.300 0.498 0.000 2.303 318 W HA 0.760 5.425 4.660 0.009 0.000 0.334 318 W C -0.375 176.389 176.519 0.408 0.000 1.197 318 W CA -0.542 57.018 57.345 0.358 0.000 1.262 318 W CB 1.464 31.213 29.460 0.481 0.000 1.153 318 W HN 0.379 nan 8.180 nan 0.000 0.596 319 M N 1.960 121.798 119.600 0.397 0.000 2.550 319 M HA 0.503 4.989 4.480 0.011 0.000 0.292 319 M C -0.293 176.079 176.300 0.119 0.000 1.221 319 M CA -1.103 54.295 55.300 0.164 0.000 0.873 319 M CB 2.054 34.552 32.600 -0.170 0.000 1.727 319 M HN 0.460 nan 8.290 nan 0.000 0.459 320 A N 0.976 123.878 122.820 0.136 0.000 2.488 320 A HA 0.146 4.472 4.320 0.011 0.000 0.249 320 A C 0.443 178.111 177.584 0.139 0.000 1.083 320 A CA -0.062 52.006 52.037 0.051 0.000 0.768 320 A CB -0.200 18.909 19.000 0.181 0.000 1.017 320 A HN 0.878 nan 8.150 nan 0.000 0.496 321 F N 2.368 122.299 119.950 -0.032 0.000 2.202 321 F HA -0.170 4.361 4.527 0.007 0.000 0.301 321 F C 2.124 178.004 175.800 0.133 0.000 1.082 321 F CA 2.280 60.307 58.000 0.044 0.000 1.313 321 F CB 0.019 39.018 39.000 -0.001 0.000 1.024 321 F HN 0.764 nan 8.300 nan 0.000 0.495 322 K N 0.157 120.596 120.400 0.064 0.000 2.026 322 K HA -0.203 4.123 4.320 0.011 0.000 0.208 322 K C 1.674 178.270 176.600 -0.006 0.000 1.048 322 K CA 2.050 58.333 56.287 -0.006 0.000 0.929 322 K CB -0.368 32.169 32.500 0.061 0.000 0.713 322 K HN 0.190 nan 8.250 nan 0.000 0.439 323 D N 0.113 120.559 120.400 0.077 0.000 2.144 323 D HA -0.148 4.499 4.640 0.011 0.000 0.200 323 D C 1.638 177.981 176.300 0.071 0.000 0.978 323 D CA 0.751 54.825 54.000 0.123 0.000 0.833 323 D CB -0.377 40.535 40.800 0.186 0.000 0.961 323 D HN 0.223 nan 8.370 nan 0.000 0.470 324 F N 2.157 122.026 119.950 -0.136 0.000 2.095 324 F HA -0.189 4.342 4.527 0.008 0.000 0.298 324 F C 1.959 177.717 175.800 -0.070 0.000 1.104 324 F CA 1.529 59.459 58.000 -0.116 0.000 1.232 324 F CB -0.021 38.859 39.000 -0.199 0.000 0.987 324 F HN -0.203 nan 8.300 nan 0.000 0.475 325 K N 0.071 120.298 120.400 -0.288 0.000 2.147 325 K HA -0.128 4.198 4.320 0.011 0.000 0.205 325 K C 2.232 178.676 176.600 -0.261 0.000 1.049 325 K CA 1.154 57.234 56.287 -0.345 0.000 0.936 325 K CB -0.471 31.849 32.500 -0.301 0.000 0.722 325 K HN 0.409 nan 8.250 nan 0.000 0.446 326 A N 0.626 123.328 122.820 -0.195 0.000 1.930 326 A HA -0.101 4.226 4.320 0.011 0.000 0.215 326 A C 1.746 179.146 177.584 -0.308 0.000 1.176 326 A CA 0.972 52.876 52.037 -0.222 0.000 0.632 326 A CB -0.327 18.547 19.000 -0.209 0.000 0.819 326 A HN 0.243 nan 8.150 nan 0.000 0.445 327 H N -2.327 116.594 119.070 -0.248 0.000 2.451 327 H HA 0.208 4.770 4.556 0.011 0.000 0.294 327 H C -0.151 174.924 175.328 -0.422 0.000 1.028 327 H CA 0.393 56.257 56.048 -0.307 0.000 1.349 327 H CB 0.075 29.651 29.762 -0.310 0.000 1.444 327 H HN 0.451 nan 8.280 nan 0.000 0.538 328 F N 0.820 120.542 119.950 -0.380 0.000 2.378 328 F HA 0.100 4.632 4.527 0.008 0.000 0.325 328 F C 1.308 176.862 175.800 -0.410 0.000 1.097 328 F CA -0.348 57.378 58.000 -0.456 0.000 1.079 328 F CB 1.186 39.704 39.000 -0.803 0.000 1.240 328 F HN -0.062 nan 8.300 nan 0.000 0.519 329 D N -0.329 119.958 120.400 -0.189 0.000 2.531 329 D HA 0.078 4.724 4.640 0.011 0.000 0.263 329 D C 0.046 176.171 176.300 -0.291 0.000 1.057 329 D CA 0.737 54.598 54.000 -0.232 0.000 0.909 329 D CB 0.538 41.213 40.800 -0.208 0.000 1.236 329 D HN 0.207 nan 8.370 nan 0.000 0.494 330 K N 1.052 121.176 120.400 -0.458 0.000 2.371 330 K HA 0.581 4.908 4.320 0.011 0.000 0.251 330 K C -0.753 175.769 176.600 -0.130 0.000 0.934 330 K CA -0.762 55.263 56.287 -0.436 0.000 0.798 330 K CB 3.330 35.226 32.500 -1.007 0.000 1.204 330 K HN -0.228 nan 8.250 nan 0.000 0.427 331 V N 2.305 122.291 119.914 0.120 0.000 2.588 331 V HA 0.310 4.436 4.120 0.011 0.000 0.304 331 V C -0.709 175.583 176.094 0.330 0.000 1.042 331 V CA -0.907 61.569 62.300 0.292 0.000 0.877 331 V CB 1.967 34.080 31.823 0.483 0.000 0.996 331 V HN 0.630 nan 8.190 nan 0.000 0.425 332 E N 4.360 124.736 120.200 0.292 0.000 2.166 332 E HA 0.671 5.027 4.350 0.011 0.000 0.275 332 E C -0.974 175.768 176.600 0.237 0.000 0.941 332 E CA -0.238 56.323 56.400 0.269 0.000 0.784 332 E CB 2.124 31.963 29.700 0.233 0.000 1.115 332 E HN 0.544 nan 8.360 nan 0.000 0.399 333 I N 1.843 122.567 120.570 0.256 0.000 2.433 333 I HA 0.380 4.556 4.170 0.011 0.000 0.292 333 I C -0.843 175.358 176.117 0.140 0.000 1.001 333 I CA -1.030 60.384 61.300 0.190 0.000 1.119 333 I CB 1.611 39.754 38.000 0.237 0.000 1.289 333 I HN 0.469 nan 8.210 nan 0.000 0.438 334 C N 6.756 126.116 119.300 0.100 0.000 2.346 334 C HA 0.461 4.927 4.460 0.011 0.000 0.326 334 C C -0.197 174.826 174.990 0.054 0.000 1.224 334 C CA -0.663 58.398 59.018 0.073 0.000 1.408 334 C CB 0.026 27.811 27.740 0.075 0.000 2.089 334 C HN 0.717 nan 8.230 nan 0.000 0.456 335 N N 4.459 123.182 118.700 0.037 0.000 2.513 335 N HA 0.472 5.219 4.740 0.011 0.000 0.274 335 N C -0.247 175.270 175.510 0.011 0.000 1.189 335 N CA -0.173 52.891 53.050 0.024 0.000 0.975 335 N CB 0.884 39.382 38.487 0.018 0.000 1.157 335 N HN 0.629 nan 8.380 nan 0.000 0.465 336 L N -0.135 121.096 121.223 0.014 0.000 2.468 336 L HA 0.480 4.827 4.340 0.011 0.000 0.254 336 L C 1.174 178.040 176.870 -0.006 0.000 1.171 336 L CA -0.116 54.733 54.840 0.015 0.000 0.809 336 L CB 0.777 42.852 42.059 0.027 0.000 1.155 336 L HN 0.522 nan 8.230 nan 0.000 0.473 337 T N 0.000 114.549 114.554 -0.009 0.000 3.816 337 T HA 0.000 4.356 4.350 0.011 0.000 0.228 337 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 337 T CB 0.000 68.839 68.868 -0.049 0.000 0.612 337 T HN 0.000 nan 8.240 nan 0.000 0.658