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 2htb_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMINKIFAL PVIEQLTPVL SRRQLDDLDL IVVDHPQVKA SFALQGAHLL DATA SEQUENCE SWKPVGEEEV LWLSNNTPFK TGVALRGGVP ICWPWFGPAA QQGLPSHGFA DATA SEQUENCE RNLPWALKAH NEDDNGVMLT FELQSSEATR KYWPHDFTLL ARFKVGKTCE DATA SEQUENCE IELEAHGEFA TTSALHSYFN VGDIANVKVS GLGDRFIDKV NDAKEGVLTD DATA SEQUENCE GIQTFPDRTD RVYLNPEACS VIHDATLNRT IDVVHHHHLN VVGWNPGPAL DATA SEQUENCE SVSMGDMPDD GYKTFVCVET VYATAPQQAT EEKPSRLAQT ICVAKR 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.550 174.600 -0.083 0.000 1.055 -1 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 -1 S CB 0.000 63.153 63.200 -0.079 0.000 0.593 0 H N 0.917 119.938 119.070 -0.081 0.000 2.363 0 H HA 0.254 4.810 4.556 -0.000 0.000 0.301 0 H C 1.934 177.217 175.328 -0.074 0.000 1.074 0 H CA 1.868 57.878 56.048 -0.063 0.000 1.354 0 H CB -0.373 29.357 29.762 -0.053 0.000 1.397 0 H HN 0.507 nan 8.280 nan 0.000 0.516 1 M N 0.402 119.939 119.600 -0.105 0.000 2.117 1 M HA 0.023 4.503 4.480 -0.000 0.000 0.262 1 M C 2.163 178.414 176.300 -0.082 0.000 1.065 1 M CA 1.564 56.796 55.300 -0.114 0.000 1.114 1 M CB -0.559 31.961 32.600 -0.133 0.000 1.361 1 M HN 0.519 nan 8.290 nan 0.000 0.408 2 I N 0.079 120.614 120.570 -0.058 0.000 2.179 2 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 2 I C 2.017 178.213 176.117 0.131 0.000 1.088 2 I CA 1.085 62.411 61.300 0.045 0.000 1.357 2 I CB -0.777 37.249 38.000 0.043 0.000 1.051 2 I HN 0.331 nan 8.210 nan 0.000 0.409 3 N N 1.013 119.744 118.700 0.052 0.000 2.104 3 N HA -0.244 4.496 4.740 -0.000 0.000 0.190 3 N C 1.805 177.346 175.510 0.051 0.000 1.024 3 N CA 1.294 54.384 53.050 0.066 0.000 0.853 3 N CB -0.351 38.135 38.487 -0.001 0.000 1.008 3 N HN 0.370 nan 8.380 nan 0.000 0.424 4 K N 0.965 121.351 120.400 -0.023 0.000 2.074 4 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 4 K C 2.061 178.600 176.600 -0.102 0.000 1.048 4 K CA 0.943 57.185 56.287 -0.075 0.000 0.926 4 K CB -0.143 32.280 32.500 -0.128 0.000 0.713 4 K HN 0.093 nan 8.250 nan 0.000 0.444 5 I N 0.203 120.704 120.570 -0.116 0.000 2.099 5 I HA -0.295 3.874 4.170 -0.000 0.000 0.239 5 I C 1.880 177.852 176.117 -0.242 0.000 1.066 5 I CA 1.564 62.737 61.300 -0.212 0.000 1.324 5 I CB -0.330 37.519 38.000 -0.251 0.000 1.037 5 I HN 0.115 nan 8.210 nan 0.000 0.401 6 F N 0.651 120.561 119.950 -0.067 0.000 2.494 6 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 6 F C 2.303 178.076 175.800 -0.045 0.000 1.106 6 F CA 0.862 58.835 58.000 -0.044 0.000 1.452 6 F CB -0.494 38.484 39.000 -0.037 0.000 1.085 6 F HN 0.034 nan 8.300 nan 0.000 0.569 7 A N -0.211 122.644 122.820 0.059 0.000 2.251 7 A HA 0.224 4.544 4.320 -0.000 0.000 0.209 7 A C 0.906 178.472 177.584 -0.031 0.000 1.187 7 A CA -0.084 51.962 52.037 0.015 0.000 0.823 7 A CB -0.591 18.410 19.000 0.000 0.000 0.846 7 A HN 0.195 nan 8.150 nan 0.000 0.486 8 L N 1.503 122.683 121.223 -0.071 0.000 2.452 8 L HA 0.250 4.590 4.340 -0.000 0.000 0.267 8 L C -1.838 174.996 176.870 -0.060 0.000 1.188 8 L CA -1.838 52.952 54.840 -0.084 0.000 0.821 8 L CB 0.324 42.308 42.059 -0.124 0.000 1.102 8 L HN 0.140 nan 8.230 nan 0.000 0.470 9 P HA 0.079 nan 4.420 nan 0.000 0.274 9 P C -0.711 176.565 177.300 -0.040 0.000 1.237 9 P CA -0.364 62.714 63.100 -0.037 0.000 0.793 9 P CB 0.899 32.580 31.700 -0.031 0.000 0.977 10 V N 3.773 123.670 119.914 -0.029 0.000 2.470 10 V HA 0.015 4.135 4.120 -0.000 0.000 0.276 10 V C 1.848 177.929 176.094 -0.022 0.000 1.040 10 V CA 0.429 62.713 62.300 -0.026 0.000 1.008 10 V CB 0.071 31.884 31.823 -0.016 0.000 0.990 10 V HN 0.468 nan 8.190 nan 0.000 0.477 11 I N 3.206 123.762 120.570 -0.023 0.000 2.628 11 I HA 0.108 4.277 4.170 -0.000 0.000 0.255 11 I C 0.610 176.720 176.117 -0.011 0.000 1.119 11 I CA 0.789 62.080 61.300 -0.015 0.000 1.448 11 I CB 0.329 38.321 38.000 -0.014 0.000 1.133 11 I HN 0.645 nan 8.210 nan 0.000 0.438 12 E N 1.126 121.318 120.200 -0.013 0.000 2.246 12 E HA 0.295 4.645 4.350 -0.000 0.000 0.266 12 E C -0.947 175.644 176.600 -0.017 0.000 0.880 12 E CA -0.664 55.729 56.400 -0.011 0.000 0.762 12 E CB 1.559 31.254 29.700 -0.008 0.000 1.180 12 E HN -0.044 nan 8.360 nan 0.000 0.416 13 Q N 2.876 122.669 119.800 -0.011 0.000 2.389 13 Q HA 0.143 4.483 4.340 -0.000 0.000 0.244 13 Q C 0.498 176.488 176.000 -0.016 0.000 1.056 13 Q CA -0.005 55.791 55.803 -0.012 0.000 0.908 13 Q CB 0.999 29.735 28.738 -0.003 0.000 1.273 13 Q HN 0.642 nan 8.270 nan 0.000 0.471 14 L N 1.858 123.055 121.223 -0.042 0.000 2.056 14 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 14 L C 1.337 178.195 176.870 -0.020 0.000 1.078 14 L CA 1.442 56.250 54.840 -0.053 0.000 0.749 14 L CB -0.088 41.871 42.059 -0.168 0.000 0.901 14 L HN 0.655 nan 8.230 nan 0.000 0.433 15 T N -6.961 107.577 114.554 -0.026 0.000 2.739 15 T HA 0.314 4.664 4.350 -0.000 0.000 0.303 15 T C -2.440 172.270 174.700 0.016 0.000 1.389 15 T CA -1.208 60.900 62.100 0.015 0.000 1.001 15 T CB 1.345 70.232 68.868 0.032 0.000 1.436 15 T HN -0.305 nan 8.240 nan 0.000 0.500 16 P HA 0.079 nan 4.420 nan 0.000 0.225 16 P C 1.155 178.478 177.300 0.038 0.000 1.148 16 P CA 0.426 63.543 63.100 0.028 0.000 0.779 16 P CB 0.091 31.806 31.700 0.025 0.000 0.780 17 V N -1.629 118.319 119.914 0.056 0.000 3.645 17 V HA 0.189 4.309 4.120 -0.000 0.000 0.275 17 V C 0.949 177.087 176.094 0.073 0.000 1.356 17 V CA 0.251 62.607 62.300 0.093 0.000 1.051 17 V CB 0.289 32.219 31.823 0.178 0.000 0.828 17 V HN -0.031 nan 8.190 nan 0.000 0.441 18 L N 0.776 122.003 121.223 0.008 0.000 2.362 18 L HA 0.668 5.008 4.340 -0.000 0.000 0.275 18 L C -0.285 176.551 176.870 -0.058 0.000 0.998 18 L CA 0.014 54.826 54.840 -0.046 0.000 0.820 18 L CB 2.177 44.129 42.059 -0.177 0.000 1.270 18 L HN 0.271 nan 8.230 nan 0.000 0.415 19 S N 2.647 118.321 115.700 -0.043 0.000 2.651 19 S HA 0.669 5.139 4.470 -0.000 0.000 0.279 19 S C -1.042 173.532 174.600 -0.043 0.000 1.148 19 S CA -1.024 57.150 58.200 -0.043 0.000 0.837 19 S CB 2.545 65.728 63.200 -0.028 0.000 1.138 19 S HN 0.615 nan 8.310 nan 0.000 0.478 20 R N 0.649 121.127 120.500 -0.036 0.000 2.480 20 R HA 0.615 4.955 4.340 -0.000 0.000 0.306 20 R C -0.820 175.461 176.300 -0.031 0.000 0.958 20 R CA -0.531 55.553 56.100 -0.026 0.000 0.861 20 R CB 1.108 31.400 30.300 -0.013 0.000 1.171 20 R HN 0.860 nan 8.270 nan 0.000 0.445 21 R N 2.140 122.616 120.500 -0.040 0.000 2.947 21 R HA 0.403 4.743 4.340 -0.000 0.000 0.253 21 R C -1.137 175.134 176.300 -0.048 0.000 1.208 21 R CA -1.040 55.026 56.100 -0.057 0.000 1.012 21 R CB 1.991 32.232 30.300 -0.099 0.000 1.267 21 R HN 0.546 nan 8.270 nan 0.000 0.473 22 Q N 1.105 120.865 119.800 -0.066 0.000 2.327 22 Q HA 0.352 4.692 4.340 -0.000 0.000 0.265 22 Q C -2.086 173.853 176.000 -0.101 0.000 0.993 22 Q CA -0.686 55.084 55.803 -0.055 0.000 0.885 22 Q CB 2.111 30.831 28.738 -0.030 0.000 1.379 22 Q HN 0.296 nan 8.270 nan 0.000 0.408 23 L N 4.554 125.705 121.223 -0.120 0.000 2.372 23 L HA 0.429 4.769 4.340 -0.000 0.000 0.273 23 L C 0.124 176.919 176.870 -0.125 0.000 0.989 23 L CA 0.643 55.336 54.840 -0.244 0.000 0.841 23 L CB 0.858 42.565 42.059 -0.586 0.000 1.225 23 L HN 0.960 nan 8.230 nan 0.000 0.414 24 D N 2.067 122.412 120.400 -0.091 0.000 4.072 24 D HA -0.318 4.322 4.640 -0.000 0.000 0.146 24 D C 0.038 176.349 176.300 0.019 0.000 0.777 24 D CA 2.383 56.373 54.000 -0.016 0.000 1.099 24 D CB -0.072 40.751 40.800 0.038 0.000 0.497 24 D HN 0.720 nan 8.370 nan 0.000 0.483 25 D N 0.428 120.865 120.400 0.061 0.000 2.305 25 D HA 0.204 4.844 4.640 -0.000 0.000 0.206 25 D C 0.299 176.642 176.300 0.071 0.000 0.974 25 D CA 0.394 54.430 54.000 0.060 0.000 0.871 25 D CB 0.162 41.000 40.800 0.064 0.000 0.947 25 D HN 0.177 nan 8.370 nan 0.000 0.516 26 L N 1.671 122.959 121.223 0.109 0.000 2.272 26 L HA 0.252 4.592 4.340 -0.000 0.000 0.289 26 L C -0.192 176.731 176.870 0.089 0.000 1.032 26 L CA -0.862 54.049 54.840 0.119 0.000 0.810 26 L CB 1.556 43.735 42.059 0.199 0.000 1.205 26 L HN -0.261 nan 8.230 nan 0.000 0.422 27 D N 4.596 125.038 120.400 0.069 0.000 2.425 27 D HA 0.294 4.934 4.640 -0.000 0.000 0.247 27 D C -0.125 176.213 176.300 0.063 0.000 1.147 27 D CA 0.403 54.436 54.000 0.055 0.000 0.879 27 D CB 1.260 42.097 40.800 0.061 0.000 1.179 27 D HN 0.246 nan 8.370 nan 0.000 0.456 28 L N 1.924 123.171 121.223 0.040 0.000 2.322 28 L HA 0.501 4.841 4.340 -0.000 0.000 0.269 28 L C -0.268 176.629 176.870 0.045 0.000 1.012 28 L CA -1.205 53.663 54.840 0.045 0.000 0.815 28 L CB 1.337 43.396 42.059 -0.000 0.000 1.295 28 L HN 0.094 nan 8.230 nan 0.000 0.438 29 I N 1.817 122.448 120.570 0.102 0.000 2.378 29 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 29 I C -0.270 175.931 176.117 0.140 0.000 0.992 29 I CA -0.515 60.839 61.300 0.090 0.000 1.154 29 I CB 1.873 39.921 38.000 0.080 0.000 1.315 29 I HN 0.112 nan 8.210 nan 0.000 0.448 30 V N 6.973 126.909 119.914 0.036 0.000 2.540 30 V HA 0.506 4.626 4.120 -0.000 0.000 0.302 30 V C -0.362 175.782 176.094 0.083 0.000 1.035 30 V CA -0.840 61.445 62.300 -0.025 0.000 0.873 30 V CB 2.121 33.808 31.823 -0.227 0.000 0.992 30 V HN 0.326 nan 8.190 nan 0.000 0.428 31 V N 3.507 123.543 119.914 0.203 0.000 2.313 31 V HA 0.390 4.510 4.120 -0.000 0.000 0.278 31 V C -0.499 175.799 176.094 0.340 0.000 1.017 31 V CA -0.257 62.194 62.300 0.251 0.000 0.823 31 V CB 1.493 33.500 31.823 0.306 0.000 1.010 31 V HN 0.903 nan 8.190 nan 0.000 0.443 32 D N 4.039 124.606 120.400 0.279 0.000 2.477 32 D HA 0.311 4.950 4.640 -0.000 0.000 0.239 32 D C -0.621 175.815 176.300 0.227 0.000 1.102 32 D CA -0.114 54.051 54.000 0.275 0.000 0.901 32 D CB 0.484 41.424 40.800 0.233 0.000 1.026 32 D HN 0.750 nan 8.370 nan 0.000 0.515 33 H N 1.613 120.746 119.070 0.105 0.000 2.821 33 H HA 0.439 4.995 4.556 -0.000 0.000 0.373 33 H C -2.007 173.355 175.328 0.056 0.000 1.165 33 H CA -1.797 54.300 56.048 0.082 0.000 1.154 33 H CB 2.305 32.130 29.762 0.104 0.000 1.765 33 H HN -0.010 nan 8.280 nan 0.000 0.549 34 P HA -0.142 nan 4.420 nan 0.000 0.219 34 P C 0.816 178.157 177.300 0.068 0.000 1.146 34 P CA 1.118 64.155 63.100 -0.105 0.000 0.808 34 P CB 0.356 31.933 31.700 -0.205 0.000 0.779 35 Q N -1.068 118.926 119.800 0.324 0.000 2.408 35 Q HA 0.137 4.477 4.340 -0.000 0.000 0.205 35 Q C 0.241 176.369 176.000 0.214 0.000 0.919 35 Q CA 0.644 56.610 55.803 0.272 0.000 0.932 35 Q CB 0.717 29.638 28.738 0.305 0.000 1.058 35 Q HN 0.171 nan 8.270 nan 0.000 0.517 36 V N -0.343 119.720 119.914 0.248 0.000 3.023 36 V HA 0.393 4.513 4.120 -0.000 0.000 0.294 36 V C -0.976 175.209 176.094 0.150 0.000 1.324 36 V CA -1.160 61.241 62.300 0.168 0.000 0.979 36 V CB 2.290 34.271 31.823 0.262 0.000 1.093 36 V HN -0.107 nan 8.190 nan 0.000 0.434 37 K N 2.034 122.458 120.400 0.039 0.000 2.274 37 K HA 0.907 5.227 4.320 -0.000 0.000 0.262 37 K C -0.463 176.281 176.600 0.240 0.000 0.961 37 K CA -0.384 55.953 56.287 0.084 0.000 0.833 37 K CB 2.344 34.598 32.500 -0.409 0.000 1.102 37 K HN 1.079 nan 8.250 nan 0.000 0.436 38 A N 1.396 124.468 122.820 0.420 0.000 2.556 38 A HA 0.764 5.084 4.320 -0.000 0.000 0.294 38 A C -1.061 176.657 177.584 0.223 0.000 1.091 38 A CA -0.729 51.484 52.037 0.292 0.000 0.704 38 A CB 1.688 20.817 19.000 0.215 0.000 1.300 38 A HN 0.663 nan 8.150 nan 0.000 0.406 39 S N -0.258 115.388 115.700 -0.091 0.000 2.564 39 S HA 0.913 5.383 4.470 -0.000 0.000 0.274 39 S C -1.234 173.114 174.600 -0.420 0.000 1.124 39 S CA -0.572 57.537 58.200 -0.151 0.000 0.869 39 S CB 1.104 64.175 63.200 -0.215 0.000 1.105 39 S HN 0.730 nan 8.310 nan 0.000 0.472 40 F N 0.180 120.057 119.950 -0.122 0.000 2.588 40 F HA 0.804 5.331 4.527 -0.000 0.000 0.310 40 F C 0.220 175.933 175.800 -0.145 0.000 1.082 40 F CA -0.808 57.074 58.000 -0.197 0.000 0.929 40 F CB 2.180 41.024 39.000 -0.260 0.000 1.254 40 F HN 0.964 nan 8.300 nan 0.000 0.455 41 A N 2.692 125.516 122.820 0.007 0.000 2.292 41 A HA 0.609 4.929 4.320 -0.000 0.000 0.319 41 A C 0.747 178.272 177.584 -0.098 0.000 1.206 41 A CA -0.529 51.492 52.037 -0.026 0.000 0.835 41 A CB 0.575 19.514 19.000 -0.102 0.000 1.164 41 A HN 0.968 nan 8.150 nan 0.000 0.505 42 L N 1.043 122.267 121.223 0.002 0.000 2.042 42 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 42 L C 1.780 178.670 176.870 0.034 0.000 1.076 42 L CA 1.161 56.029 54.840 0.047 0.000 0.749 42 L CB -0.341 41.818 42.059 0.166 0.000 0.893 42 L HN 0.881 nan 8.230 nan 0.000 0.432 43 Q N 0.545 120.377 119.800 0.054 0.000 2.264 43 Q HA 0.033 4.373 4.340 -0.000 0.000 0.296 43 Q C 1.014 177.017 176.000 0.004 0.000 1.103 43 Q CA 0.722 56.577 55.803 0.085 0.000 0.967 43 Q CB 0.216 28.976 28.738 0.036 0.000 1.090 43 Q HN 0.429 nan 8.270 nan 0.000 0.379 44 G N 3.282 112.161 108.800 0.131 0.000 2.168 44 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 44 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 44 G C 0.536 175.015 174.900 -0.701 0.000 0.997 44 G CA 0.279 45.386 45.100 0.011 0.000 0.708 44 G HN 1.839 nan 8.290 nan 0.000 0.520 45 A N -1.406 120.682 122.820 -1.219 0.000 2.596 45 A HA -0.218 4.102 4.320 -0.000 0.000 0.300 45 A C 0.405 177.524 177.584 -0.775 0.000 1.495 45 A CA 2.214 53.376 52.037 -1.457 0.000 0.769 45 A CB -2.023 15.743 19.000 -2.057 0.000 1.047 45 A HN 2.221 nan 8.150 nan 0.000 0.436 46 H N -0.554 118.183 119.070 -0.555 0.000 2.690 46 H HA 0.470 5.026 4.556 -0.000 0.000 0.289 46 H C 0.265 175.376 175.328 -0.362 0.000 1.089 46 H CA -0.955 54.880 56.048 -0.355 0.000 1.299 46 H CB 0.453 30.044 29.762 -0.285 0.000 1.405 46 H HN 0.555 nan 8.280 nan 0.000 0.463 47 L N 6.811 127.815 121.223 -0.365 0.000 2.698 47 L HA -0.027 4.313 4.340 -0.000 0.000 0.272 47 L C -0.251 176.462 176.870 -0.261 0.000 1.154 47 L CA 0.701 55.191 54.840 -0.583 0.000 0.964 47 L CB -0.460 41.290 42.059 -0.516 0.000 1.272 47 L HN 0.854 nan 8.230 nan 0.000 0.483 48 L N 3.191 124.255 121.223 -0.266 0.000 2.253 48 L HA 0.222 4.562 4.340 -0.000 0.000 0.205 48 L C 0.878 177.692 176.870 -0.094 0.000 1.078 48 L CA 0.589 55.371 54.840 -0.097 0.000 0.805 48 L CB -0.295 41.715 42.059 -0.082 0.000 0.963 48 L HN 0.807 nan 8.230 nan 0.000 0.459 49 S N -2.412 113.218 115.700 -0.117 0.000 2.596 49 S HA 0.542 5.012 4.470 -0.000 0.000 0.270 49 S C -2.069 172.594 174.600 0.105 0.000 1.155 49 S CA -0.695 57.514 58.200 0.014 0.000 0.827 49 S CB 2.254 65.505 63.200 0.085 0.000 1.130 49 S HN 0.174 nan 8.310 nan 0.000 0.467 50 W N 1.500 122.765 121.300 -0.058 0.000 3.651 50 W HA 0.625 5.285 4.660 -0.000 0.000 0.322 50 W C -1.878 174.635 176.519 -0.009 0.000 1.132 50 W CA -0.454 56.868 57.345 -0.037 0.000 1.277 50 W CB 1.063 30.498 29.460 -0.042 0.000 1.249 50 W HN 0.926 nan 8.180 nan 0.000 0.448 51 K N 8.273 128.283 120.400 -0.650 0.000 2.705 51 K HA 0.365 4.685 4.320 -0.000 0.000 0.238 51 K C -2.704 173.513 176.600 -0.637 0.000 0.996 51 K CA -1.644 54.249 56.287 -0.656 0.000 1.007 51 K CB 1.986 34.268 32.500 -0.364 0.000 1.206 51 K HN 0.088 nan 8.250 nan 0.000 0.488 52 P HA -0.023 nan 4.420 nan 0.000 0.275 52 P C 0.092 177.262 177.300 -0.216 0.000 1.227 52 P CA -0.429 62.448 63.100 -0.371 0.000 0.781 52 P CB 1.234 32.728 31.700 -0.342 0.000 0.906 53 V N 3.452 123.309 119.914 -0.094 0.000 2.694 53 V HA 0.209 4.329 4.120 -0.000 0.000 0.306 53 V C 1.570 177.616 176.094 -0.080 0.000 1.054 53 V CA 2.185 64.438 62.300 -0.078 0.000 1.161 53 V CB -0.511 31.297 31.823 -0.025 0.000 0.916 53 V HN 1.043 nan 8.190 nan 0.000 0.490 54 G N 4.184 112.932 108.800 -0.087 0.000 2.157 54 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.248 54 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.248 54 G C -0.008 174.838 174.900 -0.091 0.000 0.979 54 G CA 0.308 45.364 45.100 -0.074 0.000 0.650 54 G HN 0.736 nan 8.290 nan 0.000 0.529 55 E N 0.104 120.225 120.200 -0.132 0.000 2.320 55 E HA 0.495 4.845 4.350 -0.000 0.000 0.264 55 E C -0.245 176.266 176.600 -0.148 0.000 0.923 55 E CA -0.891 55.422 56.400 -0.146 0.000 0.796 55 E CB 1.153 30.733 29.700 -0.200 0.000 1.262 55 E HN 0.223 nan 8.360 nan 0.000 0.428 56 E N 1.476 121.605 120.200 -0.118 0.000 2.390 56 E HA 0.054 4.404 4.350 -0.000 0.000 0.261 56 E C -0.112 176.406 176.600 -0.137 0.000 1.076 56 E CA -0.114 56.225 56.400 -0.102 0.000 0.905 56 E CB 0.509 30.177 29.700 -0.052 0.000 0.984 56 E HN 0.241 nan 8.360 nan 0.000 0.427 57 E N 1.332 121.460 120.200 -0.120 0.000 2.708 57 E HA -0.065 4.285 4.350 -0.000 0.000 0.260 57 E C 0.785 177.364 176.600 -0.036 0.000 0.937 57 E CA 0.199 56.532 56.400 -0.112 0.000 0.953 57 E CB 0.660 30.323 29.700 -0.063 0.000 0.915 57 E HN 0.209 nan 8.360 nan 0.000 0.487 58 V N 3.877 123.767 119.914 -0.040 0.000 2.575 58 V HA -0.026 4.094 4.120 -0.000 0.000 0.242 58 V C 1.154 177.418 176.094 0.282 0.000 1.045 58 V CA 0.768 63.151 62.300 0.138 0.000 1.065 58 V CB 0.029 31.931 31.823 0.131 0.000 0.717 58 V HN 0.443 nan 8.190 nan 0.000 0.467 59 L N -0.818 120.527 121.223 0.203 0.000 2.325 59 L HA 0.340 4.680 4.340 -0.000 0.000 0.279 59 L C -0.654 176.325 176.870 0.181 0.000 1.054 59 L CA -0.360 54.570 54.840 0.149 0.000 0.804 59 L CB 1.311 43.418 42.059 0.080 0.000 1.200 59 L HN 0.380 nan 8.230 nan 0.000 0.436 60 W N 4.362 125.680 121.300 0.030 0.000 2.438 60 W HA 0.578 5.238 4.660 -0.000 0.000 0.324 60 W C -1.396 175.057 176.519 -0.110 0.000 1.119 60 W CA -0.577 56.776 57.345 0.013 0.000 1.221 60 W CB 1.239 30.755 29.460 0.094 0.000 1.253 60 W HN 0.215 nan 8.180 nan 0.000 0.555 61 L N 5.755 126.464 121.223 -0.856 0.000 2.438 61 L HA 0.376 4.716 4.340 -0.000 0.000 0.270 61 L C -0.291 175.701 176.870 -1.464 0.000 0.972 61 L CA -0.509 53.818 54.840 -0.856 0.000 0.831 61 L CB 1.759 43.575 42.059 -0.405 0.000 1.273 61 L HN 0.393 nan 8.230 nan 0.000 0.405 62 S N 2.846 117.745 115.700 -1.335 0.000 2.537 62 S HA 0.123 4.593 4.470 -0.000 0.000 0.286 62 S C 0.768 175.131 174.600 -0.395 0.000 1.299 62 S CA 0.010 57.682 58.200 -0.879 0.000 1.067 62 S CB 0.133 63.177 63.200 -0.259 0.000 0.864 62 S HN 0.752 nan 8.310 nan 0.000 0.494 63 N N 4.291 122.830 118.700 -0.270 0.000 2.449 63 N HA 0.110 4.850 4.740 -0.000 0.000 0.191 63 N C 0.804 176.292 175.510 -0.038 0.000 1.161 63 N CA 0.246 53.221 53.050 -0.124 0.000 0.863 63 N CB -0.067 38.364 38.487 -0.094 0.000 0.980 63 N HN 0.677 nan 8.380 nan 0.000 0.458 64 N N -1.088 117.601 118.700 -0.018 0.000 2.257 64 N HA 0.009 4.749 4.740 -0.000 0.000 0.200 64 N C -0.194 175.334 175.510 0.030 0.000 1.163 64 N CA 0.022 53.090 53.050 0.031 0.000 0.891 64 N CB 0.610 39.140 38.487 0.072 0.000 1.067 64 N HN -0.012 nan 8.380 nan 0.000 0.497 65 T N 2.549 117.098 114.554 -0.008 0.000 2.902 65 T HA 0.122 4.472 4.350 -0.000 0.000 0.301 65 T C -2.497 172.225 174.700 0.038 0.000 1.012 65 T CA -1.137 60.932 62.100 -0.052 0.000 1.151 65 T CB 0.766 69.499 68.868 -0.225 0.000 0.946 65 T HN -0.022 nan 8.240 nan 0.000 0.542 66 P HA 0.172 nan 4.420 nan 0.000 0.269 66 P C -0.844 176.447 177.300 -0.015 0.000 1.217 66 P CA 0.009 63.139 63.100 0.051 0.000 0.783 66 P CB 0.247 31.941 31.700 -0.010 0.000 0.898 67 F N 1.867 121.772 119.950 -0.075 0.000 2.550 67 F HA 0.327 4.854 4.527 -0.000 0.000 0.348 67 F C 0.335 176.103 175.800 -0.053 0.000 1.219 67 F CA -0.366 57.584 58.000 -0.082 0.000 1.203 67 F CB 0.647 39.594 39.000 -0.088 0.000 1.436 67 F HN -0.129 nan 8.300 nan 0.000 0.541 68 K N 0.635 121.055 120.400 0.033 0.000 2.371 68 K HA 0.421 4.741 4.320 -0.000 0.000 0.251 68 K C -0.223 176.387 176.600 0.016 0.000 0.934 68 K CA -0.746 55.562 56.287 0.035 0.000 0.798 68 K CB 1.778 34.291 32.500 0.022 0.000 1.204 68 K HN 0.117 nan 8.250 nan 0.000 0.427 69 T N 1.140 115.714 114.554 0.032 0.000 2.704 69 T HA 0.137 4.487 4.350 -0.000 0.000 0.271 69 T C 1.217 175.935 174.700 0.030 0.000 1.000 69 T CA 1.494 63.615 62.100 0.035 0.000 1.216 69 T CB -0.318 68.576 68.868 0.044 0.000 0.961 69 T HN 0.823 nan 8.240 nan 0.000 0.515 70 G N 2.342 111.162 108.800 0.033 0.000 2.176 70 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.253 70 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.253 70 G C 0.187 175.100 174.900 0.021 0.000 0.979 70 G CA -0.154 44.972 45.100 0.044 0.000 0.641 70 G HN 0.783 nan 8.290 nan 0.000 0.530 71 V N 1.720 121.629 119.914 -0.008 0.000 2.461 71 V HA 0.671 4.791 4.120 -0.000 0.000 0.275 71 V C 1.093 177.141 176.094 -0.077 0.000 1.047 71 V CA -0.235 62.046 62.300 -0.032 0.000 0.955 71 V CB 1.236 33.038 31.823 -0.034 0.000 0.988 71 V HN 1.114 nan 8.190 nan 0.000 0.471 72 A N 6.156 128.941 122.820 -0.059 0.000 2.520 72 A HA 0.438 4.758 4.320 -0.000 0.000 0.245 72 A C -0.146 177.325 177.584 -0.190 0.000 1.072 72 A CA -0.147 51.842 52.037 -0.080 0.000 0.761 72 A CB -0.185 18.802 19.000 -0.021 0.000 1.004 72 A HN 0.797 nan 8.150 nan 0.000 0.499 73 L N 2.059 123.078 121.223 -0.341 0.000 2.367 73 L HA 0.328 4.668 4.340 -0.000 0.000 0.275 73 L C 0.934 177.575 176.870 -0.383 0.000 1.129 73 L CA -0.201 54.300 54.840 -0.566 0.000 0.839 73 L CB 0.567 41.971 42.059 -1.093 0.000 1.133 73 L HN 0.743 nan 8.230 nan 0.000 0.453 74 R N 2.738 123.034 120.500 -0.340 0.000 2.235 74 R HA 0.643 4.983 4.340 -0.000 0.000 0.338 74 R C -0.092 175.947 176.300 -0.435 0.000 1.087 74 R CA 0.527 56.468 56.100 -0.265 0.000 0.948 74 R CB 0.181 30.428 30.300 -0.089 0.000 1.099 74 R HN 0.791 nan 8.270 nan 0.000 0.483 75 G N 1.392 109.754 108.800 -0.731 0.000 2.298 75 G HA2 0.354 4.314 3.960 -0.000 0.000 0.309 75 G HA3 0.354 4.314 3.960 -0.000 0.000 0.309 75 G C 0.206 174.993 174.900 -0.188 0.000 1.279 75 G CA -0.365 44.188 45.100 -0.913 0.000 1.042 75 G HN 1.207 nan 8.290 nan 0.000 0.480 76 G N -2.089 106.703 108.800 -0.013 0.000 2.552 76 G HA2 0.169 4.129 3.960 -0.000 0.000 0.265 76 G HA3 0.169 4.129 3.960 -0.000 0.000 0.265 76 G C 0.099 175.038 174.900 0.066 0.000 1.234 76 G CA 0.854 45.988 45.100 0.056 0.000 0.944 76 G HN 2.028 nan 8.290 nan 0.000 0.568 77 V N 2.330 122.149 119.914 -0.157 0.000 2.289 77 V HA 0.455 4.575 4.120 -0.000 0.000 0.272 77 V C -2.122 173.665 176.094 -0.511 0.000 1.026 77 V CA -0.955 61.238 62.300 -0.178 0.000 0.807 77 V CB 1.537 33.279 31.823 -0.134 0.000 1.044 77 V HN 0.551 nan 8.190 nan 0.000 0.443 78 P HA 0.205 nan 4.420 nan 0.000 0.267 78 P C -0.130 177.054 177.300 -0.194 0.000 1.209 78 P CA 0.194 63.075 63.100 -0.365 0.000 0.763 78 P CB 0.500 32.150 31.700 -0.085 0.000 0.816 79 I N 4.009 124.468 120.570 -0.185 0.000 2.379 79 I HA 0.099 4.269 4.170 -0.000 0.000 0.290 79 I C 0.015 176.134 176.117 0.003 0.000 1.063 79 I CA -0.062 61.204 61.300 -0.057 0.000 1.351 79 I CB 0.177 38.149 38.000 -0.048 0.000 1.410 79 I HN 0.237 nan 8.210 nan 0.000 0.505 80 C N 6.310 125.631 119.300 0.035 0.000 2.239 80 C HA 0.496 4.956 4.460 -0.000 0.000 0.323 80 C C -0.540 174.480 174.990 0.049 0.000 1.205 80 C CA -0.669 58.364 59.018 0.025 0.000 1.584 80 C CB -1.090 26.718 27.740 0.114 0.000 2.201 80 C HN 0.847 nan 8.230 nan 0.000 0.475 81 W N 6.303 127.335 121.300 -0.447 0.000 3.645 81 W HA 0.398 5.058 4.660 -0.000 0.000 0.285 81 W C -2.577 173.257 176.519 -1.142 0.000 1.266 81 W CA -1.165 55.813 57.345 -0.613 0.000 1.212 81 W CB 1.666 30.859 29.460 -0.445 0.000 1.306 81 W HN 0.361 nan 8.180 nan 0.000 0.552 82 P HA 0.182 nan 4.420 nan 0.000 0.258 82 P C -1.085 175.696 177.300 -0.864 0.000 1.416 82 P CA 0.603 62.413 63.100 -2.150 0.000 0.927 82 P CB -0.231 29.678 31.700 -2.986 0.000 1.444 83 W N -1.044 119.920 121.300 -0.561 0.000 2.962 83 W HA 0.702 5.362 4.660 -0.000 0.000 0.341 83 W C -1.927 174.600 176.519 0.013 0.000 1.155 83 W CA -1.611 55.600 57.345 -0.225 0.000 1.165 83 W CB 0.497 29.857 29.460 -0.166 0.000 1.435 83 W HN -0.232 nan 8.180 nan 0.000 0.546 84 F N 3.122 123.184 119.950 0.187 0.000 2.444 84 F HA 0.731 5.258 4.527 -0.000 0.000 0.342 84 F C 0.618 176.615 175.800 0.329 0.000 1.121 84 F CA 0.236 58.379 58.000 0.238 0.000 0.997 84 F CB 1.139 40.228 39.000 0.149 0.000 1.130 84 F HN 1.247 nan 8.300 nan 0.000 0.454 85 G N 5.257 113.837 108.800 -0.367 0.000 2.681 85 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.220 85 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.220 85 G C -3.106 171.642 174.900 -0.252 0.000 1.353 85 G CA -0.896 43.842 45.100 -0.604 0.000 0.872 85 G HN 0.604 nan 8.290 nan 0.000 0.557 86 P HA 0.496 nan 4.420 nan 0.000 0.271 86 P C 0.410 177.654 177.300 -0.094 0.000 1.218 86 P CA 0.623 63.654 63.100 -0.115 0.000 0.780 86 P CB 0.768 32.398 31.700 -0.117 0.000 0.901 87 A N 2.775 125.518 122.820 -0.129 0.000 2.448 87 A HA 0.362 4.682 4.320 -0.000 0.000 0.239 87 A C 1.695 179.057 177.584 -0.371 0.000 1.080 87 A CA 0.485 52.208 52.037 -0.524 0.000 0.779 87 A CB -0.507 18.174 19.000 -0.531 0.000 1.026 87 A HN 0.584 nan 8.150 nan 0.000 0.499 88 A N -0.048 122.501 122.820 -0.451 0.000 1.933 88 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 88 A C 1.274 178.748 177.584 -0.183 0.000 1.175 88 A CA 1.397 53.283 52.037 -0.251 0.000 0.628 88 A CB -0.178 18.688 19.000 -0.223 0.000 0.814 88 A HN 0.686 nan 8.150 nan 0.000 0.444 89 Q N 0.309 119.987 119.800 -0.204 0.000 2.347 89 Q HA 0.272 4.612 4.340 -0.000 0.000 0.262 89 Q C -0.470 175.468 176.000 -0.102 0.000 0.980 89 Q CA -0.314 55.415 55.803 -0.124 0.000 0.867 89 Q CB 1.153 29.829 28.738 -0.103 0.000 1.242 89 Q HN 0.655 nan 8.270 nan 0.000 0.453 90 Q N 0.961 120.720 119.800 -0.069 0.000 2.310 90 Q HA 0.157 4.497 4.340 -0.000 0.000 0.315 90 Q C 0.518 176.495 176.000 -0.038 0.000 1.081 90 Q CA 1.539 57.312 55.803 -0.049 0.000 0.981 90 Q CB 0.142 28.859 28.738 -0.035 0.000 1.184 90 Q HN 0.931 nan 8.270 nan 0.000 0.389 91 G N 2.952 111.735 108.800 -0.029 0.000 2.157 91 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.239 91 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.239 91 G C -0.334 174.557 174.900 -0.015 0.000 0.982 91 G CA 0.036 45.124 45.100 -0.019 0.000 0.650 91 G HN 0.503 nan 8.290 nan 0.000 0.527 92 L N 1.434 122.651 121.223 -0.011 0.000 2.354 92 L HA 0.595 4.935 4.340 -0.000 0.000 0.269 92 L C -1.666 175.279 176.870 0.126 0.000 1.005 92 L CA -2.296 52.572 54.840 0.046 0.000 0.819 92 L CB 2.160 44.220 42.059 0.001 0.000 1.311 92 L HN -0.037 nan 8.230 nan 0.000 0.423 93 P HA 0.174 nan 4.420 nan 0.000 0.276 93 P C -0.508 176.970 177.300 0.297 0.000 1.261 93 P CA -0.453 62.758 63.100 0.185 0.000 0.800 93 P CB 0.849 32.631 31.700 0.137 0.000 1.066 94 S N 0.324 116.071 115.700 0.077 0.000 2.573 94 S HA 0.017 4.487 4.470 -0.000 0.000 0.277 94 S C 0.302 174.849 174.600 -0.088 0.000 1.346 94 S CA 0.275 58.421 58.200 -0.090 0.000 1.034 94 S CB -0.655 62.274 63.200 -0.451 0.000 0.879 94 S HN 0.616 nan 8.310 nan 0.000 0.528 95 H N -0.395 118.622 119.070 -0.088 0.000 2.903 95 H HA -0.168 4.388 4.556 -0.000 0.000 0.285 95 H C 0.934 175.833 175.328 -0.715 0.000 1.231 95 H CA 1.167 57.018 56.048 -0.329 0.000 1.135 95 H CB -1.943 27.726 29.762 -0.154 0.000 1.328 95 H HN 1.262 nan 8.280 nan 0.000 0.388 96 G N -0.123 107.716 108.800 -1.602 0.000 2.593 96 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.237 96 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.237 96 G C 0.525 174.891 174.900 -0.891 0.000 1.312 96 G CA 0.823 44.698 45.100 -2.041 0.000 0.896 96 G HN 0.730 nan 8.290 nan 0.000 0.574 97 F N -2.927 116.735 119.950 -0.479 0.000 2.975 97 F HA 0.693 5.220 4.527 -0.000 0.000 0.366 97 F C 2.069 177.883 175.800 0.024 0.000 1.071 97 F CA 0.832 58.759 58.000 -0.122 0.000 1.102 97 F CB -0.418 38.632 39.000 0.085 0.000 1.176 97 F HN 0.949 nan 8.300 nan 0.000 0.545 98 A N 2.636 125.300 122.820 -0.262 0.000 1.940 98 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 98 A C 2.314 180.083 177.584 0.309 0.000 1.176 98 A CA 1.893 53.990 52.037 0.100 0.000 0.631 98 A CB -0.811 18.226 19.000 0.061 0.000 0.814 98 A HN 0.572 nan 8.150 nan 0.000 0.446 99 R N -0.538 120.057 120.500 0.159 0.000 2.339 99 R HA 0.033 4.373 4.340 -0.000 0.000 0.199 99 R C 0.554 176.953 176.300 0.166 0.000 1.018 99 R CA 1.460 57.661 56.100 0.168 0.000 1.036 99 R CB -0.548 29.813 30.300 0.101 0.000 0.899 99 R HN 0.529 nan 8.270 nan 0.000 0.473 100 N N -0.012 118.808 118.700 0.201 0.000 2.322 100 N HA 0.194 4.934 4.740 -0.000 0.000 0.181 100 N C -0.258 175.374 175.510 0.204 0.000 1.088 100 N CA 0.099 53.250 53.050 0.168 0.000 0.885 100 N CB 0.544 39.123 38.487 0.153 0.000 1.013 100 N HN 0.045 nan 8.380 nan 0.000 0.472 101 L N 1.629 123.030 121.223 0.297 0.000 2.334 101 L HA 0.510 4.850 4.340 -0.000 0.000 0.272 101 L C -2.281 174.801 176.870 0.353 0.000 1.020 101 L CA -2.308 52.705 54.840 0.289 0.000 0.812 101 L CB 1.601 43.847 42.059 0.312 0.000 1.264 101 L HN -0.135 nan 8.230 nan 0.000 0.439 102 P HA 0.016 nan 4.420 nan 0.000 0.271 102 P C -1.305 176.257 177.300 0.437 0.000 1.220 102 P CA -0.132 63.156 63.100 0.313 0.000 0.768 102 P CB 0.414 32.233 31.700 0.198 0.000 0.848 103 W N 2.243 123.620 121.300 0.130 0.000 2.353 103 W HA 0.648 5.308 4.660 -0.000 0.000 0.377 103 W C 0.142 176.783 176.519 0.203 0.000 1.375 103 W CA -0.775 56.675 57.345 0.176 0.000 1.503 103 W CB 0.234 29.820 29.460 0.211 0.000 1.345 103 W HN 0.335 nan 8.180 nan 0.000 0.683 104 A N 1.377 124.471 122.820 0.456 0.000 2.324 104 A HA 0.653 4.973 4.320 -0.000 0.000 0.330 104 A C -1.457 176.297 177.584 0.283 0.000 1.165 104 A CA -0.795 51.411 52.037 0.281 0.000 0.813 104 A CB 0.872 19.967 19.000 0.160 0.000 1.197 104 A HN 0.623 nan 8.150 nan 0.000 0.484 105 L N 2.263 123.558 121.223 0.120 0.000 2.312 105 L HA 0.378 4.718 4.340 -0.000 0.000 0.287 105 L C 1.103 177.912 176.870 -0.101 0.000 1.091 105 L CA 0.297 55.021 54.840 -0.193 0.000 0.846 105 L CB 0.176 42.094 42.059 -0.235 0.000 1.219 105 L HN 0.877 nan 8.230 nan 0.000 0.439 106 K N 4.172 124.510 120.400 -0.103 0.000 2.137 106 K HA 0.386 4.705 4.320 -0.000 0.000 0.202 106 K C 0.208 176.753 176.600 -0.091 0.000 1.052 106 K CA 0.927 57.181 56.287 -0.054 0.000 0.961 106 K CB 0.251 32.742 32.500 -0.015 0.000 0.741 106 K HN 0.741 nan 8.250 nan 0.000 0.452 107 A N 0.278 123.015 122.820 -0.137 0.000 2.612 107 A HA 0.580 4.900 4.320 -0.000 0.000 0.293 107 A C -1.825 175.675 177.584 -0.141 0.000 1.075 107 A CA -0.860 51.077 52.037 -0.167 0.000 0.680 107 A CB 0.924 19.846 19.000 -0.130 0.000 1.279 107 A HN 0.574 nan 8.150 nan 0.000 0.411 108 H N -0.375 118.620 119.070 -0.124 0.000 3.112 108 H HA 0.686 5.242 4.556 -0.000 0.000 0.347 108 H C -1.188 174.103 175.328 -0.062 0.000 1.188 108 H CA -0.360 55.619 56.048 -0.116 0.000 1.240 108 H CB 0.916 30.590 29.762 -0.147 0.000 1.920 108 H HN 0.811 nan 8.280 nan 0.000 0.535 109 N N 1.621 120.352 118.700 0.052 0.000 2.357 109 N HA 0.428 5.168 4.740 -0.000 0.000 0.284 109 N C -1.266 174.300 175.510 0.092 0.000 1.236 109 N CA -0.907 52.176 53.050 0.055 0.000 0.774 109 N CB 3.550 42.036 38.487 -0.001 0.000 1.534 109 N HN 0.880 nan 8.380 nan 0.000 0.478 110 E N 0.519 120.777 120.200 0.096 0.000 2.416 110 E HA 0.562 4.912 4.350 -0.000 0.000 0.273 110 E C -1.573 175.089 176.600 0.104 0.000 0.935 110 E CA -0.647 55.815 56.400 0.102 0.000 0.784 110 E CB 2.218 32.005 29.700 0.145 0.000 1.301 110 E HN 0.469 nan 8.360 nan 0.000 0.454 111 D N -0.741 119.743 120.400 0.139 0.000 2.744 111 D HA 0.209 4.849 4.640 -0.000 0.000 0.304 111 D C -0.301 176.139 176.300 0.232 0.000 1.179 111 D CA -0.493 53.590 54.000 0.138 0.000 1.024 111 D CB 1.455 42.319 40.800 0.106 0.000 1.453 111 D HN 0.374 nan 8.370 nan 0.000 0.529 112 D N -0.607 119.892 120.400 0.166 0.000 2.317 112 D HA -0.013 4.627 4.640 -0.000 0.000 0.211 112 D C 0.742 177.191 176.300 0.249 0.000 0.966 112 D CA 0.726 54.825 54.000 0.165 0.000 0.876 112 D CB -0.011 40.840 40.800 0.085 0.000 0.927 112 D HN 0.314 nan 8.370 nan 0.000 0.519 113 N N -0.327 118.493 118.700 0.201 0.000 2.392 113 N HA 0.241 4.981 4.740 -0.000 0.000 0.177 113 N C 0.993 176.562 175.510 0.099 0.000 1.066 113 N CA 0.233 53.382 53.050 0.165 0.000 0.895 113 N CB 1.107 39.651 38.487 0.096 0.000 0.988 113 N HN 0.087 nan 8.380 nan 0.000 0.457 114 G N -0.132 108.621 108.800 -0.078 0.000 2.345 114 G HA2 0.209 4.169 3.960 -0.000 0.000 0.285 114 G HA3 0.209 4.169 3.960 -0.000 0.000 0.285 114 G C -2.035 172.702 174.900 -0.272 0.000 1.297 114 G CA -0.779 44.093 45.100 -0.381 0.000 0.875 114 G HN -0.089 nan 8.290 nan 0.000 0.506 115 V N 1.208 121.032 119.914 -0.151 0.000 2.709 115 V HA 0.769 4.889 4.120 -0.000 0.000 0.308 115 V C -0.019 176.097 176.094 0.037 0.000 1.062 115 V CA -0.796 61.486 62.300 -0.031 0.000 0.901 115 V CB 1.818 33.636 31.823 -0.009 0.000 1.003 115 V HN 0.957 nan 8.190 nan 0.000 0.425 116 M N 5.671 125.298 119.600 0.046 0.000 2.404 116 M HA 0.749 5.229 4.480 -0.000 0.000 0.338 116 M C -2.069 174.251 176.300 0.033 0.000 1.150 116 M CA -0.491 54.843 55.300 0.056 0.000 1.016 116 M CB 1.295 33.914 32.600 0.032 0.000 1.672 116 M HN 0.582 nan 8.290 nan 0.000 0.448 117 L N 3.446 124.688 121.223 0.031 0.000 2.431 117 L HA 0.575 4.914 4.340 -0.000 0.000 0.266 117 L C -0.386 176.431 176.870 -0.088 0.000 0.978 117 L CA -0.270 54.485 54.840 -0.143 0.000 0.822 117 L CB 2.379 44.200 42.059 -0.397 0.000 1.310 117 L HN 0.666 nan 8.230 nan 0.000 0.409 118 T N 2.302 116.717 114.554 -0.231 0.000 2.792 118 T HA 0.666 5.016 4.350 -0.000 0.000 0.280 118 T C -0.708 173.839 174.700 -0.256 0.000 0.990 118 T CA -0.259 61.781 62.100 -0.101 0.000 0.960 118 T CB 0.495 69.338 68.868 -0.040 0.000 0.939 118 T HN 0.084 nan 8.240 nan 0.000 0.439 119 F N 1.700 121.750 119.950 0.167 0.000 2.470 119 F HA 0.588 5.115 4.527 -0.000 0.000 0.329 119 F C 0.734 176.796 175.800 0.436 0.000 1.072 119 F CA -0.911 57.251 58.000 0.270 0.000 0.989 119 F CB 1.504 40.633 39.000 0.215 0.000 1.193 119 F HN 0.437 nan 8.300 nan 0.000 0.481 120 E N 2.150 122.729 120.200 0.633 0.000 2.293 120 E HA 0.602 4.952 4.350 -0.000 0.000 0.270 120 E C -2.119 174.542 176.600 0.102 0.000 0.879 120 E CA -0.984 55.622 56.400 0.342 0.000 0.756 120 E CB 2.481 32.269 29.700 0.147 0.000 1.208 120 E HN 0.542 nan 8.360 nan 0.000 0.428 121 L N 3.150 124.198 121.223 -0.293 0.000 2.438 121 L HA 0.392 4.732 4.340 -0.000 0.000 0.270 121 L C -1.504 175.225 176.870 -0.236 0.000 0.972 121 L CA -0.199 54.355 54.840 -0.477 0.000 0.831 121 L CB 1.763 43.092 42.059 -1.216 0.000 1.273 121 L HN 0.549 nan 8.230 nan 0.000 0.405 122 Q N 2.192 121.825 119.800 -0.279 0.000 2.306 122 Q HA 0.549 4.889 4.340 -0.000 0.000 0.265 122 Q C -0.316 175.203 176.000 -0.801 0.000 1.022 122 Q CA -0.799 54.709 55.803 -0.492 0.000 0.853 122 Q CB 2.074 30.654 28.738 -0.263 0.000 1.327 122 Q HN 0.821 nan 8.270 nan 0.000 0.449 123 S N 0.831 115.752 115.700 -1.299 0.000 2.563 123 S HA 0.244 4.714 4.470 -0.000 0.000 0.284 123 S C 0.153 174.572 174.600 -0.302 0.000 1.331 123 S CA -0.444 57.264 58.200 -0.821 0.000 1.047 123 S CB 0.592 63.496 63.200 -0.493 0.000 0.859 123 S HN 0.615 nan 8.310 nan 0.000 0.514 124 S N 0.686 116.301 115.700 -0.142 0.000 2.671 124 S HA 0.459 4.929 4.470 -0.000 0.000 0.299 124 S C 0.530 175.084 174.600 -0.076 0.000 1.116 124 S CA -0.981 57.165 58.200 -0.090 0.000 0.912 124 S CB 1.243 64.410 63.200 -0.054 0.000 1.130 124 S HN 0.763 nan 8.310 nan 0.000 0.501 125 E N 0.422 120.587 120.200 -0.059 0.000 2.187 125 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 125 E C 2.126 178.692 176.600 -0.056 0.000 1.004 125 E CA 1.492 57.861 56.400 -0.052 0.000 0.813 125 E CB -0.394 29.286 29.700 -0.033 0.000 0.736 125 E HN 0.739 nan 8.360 nan 0.000 0.468 126 A N 0.089 122.884 122.820 -0.041 0.000 1.877 126 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 126 A C 2.358 179.859 177.584 -0.139 0.000 1.186 126 A CA 1.910 53.937 52.037 -0.015 0.000 0.620 126 A CB -0.788 18.234 19.000 0.038 0.000 0.822 126 A HN 0.205 nan 8.150 nan 0.000 0.443 127 T N -0.791 113.627 114.554 -0.227 0.000 2.915 127 T HA -0.062 4.288 4.350 -0.000 0.000 0.269 127 T C 1.954 176.218 174.700 -0.727 0.000 1.071 127 T CA 1.258 63.034 62.100 -0.540 0.000 1.132 127 T CB -0.181 68.609 68.868 -0.130 0.000 0.878 127 T HN 0.441 nan 8.240 nan 0.000 0.479 128 R N 0.331 120.626 120.500 -0.341 0.000 2.240 128 R HA 0.114 4.453 4.340 -0.000 0.000 0.203 128 R C 2.182 178.345 176.300 -0.227 0.000 1.011 128 R CA 0.573 56.538 56.100 -0.226 0.000 1.007 128 R CB 0.050 30.275 30.300 -0.124 0.000 0.911 128 R HN 0.180 nan 8.270 nan 0.000 0.468 129 K N -0.191 120.073 120.400 -0.227 0.000 2.280 129 K HA -0.160 4.160 4.320 -0.000 0.000 0.202 129 K C 0.978 177.609 176.600 0.052 0.000 1.047 129 K CA 1.341 57.600 56.287 -0.046 0.000 0.942 129 K CB 0.099 32.638 32.500 0.064 0.000 0.739 129 K HN 0.396 nan 8.250 nan 0.000 0.457 130 Y N -5.767 114.563 120.300 0.049 0.000 2.471 130 Y HA 0.337 4.887 4.550 -0.000 0.000 0.249 130 Y C -0.279 175.779 175.900 0.264 0.000 1.116 130 Y CA -1.373 56.790 58.100 0.105 0.000 1.240 130 Y CB 0.029 38.545 38.460 0.094 0.000 1.251 130 Y HN -0.037 nan 8.280 nan 0.000 0.527 131 W N 5.070 126.273 121.300 -0.163 0.000 2.664 131 W HA 0.537 5.197 4.660 -0.000 0.000 0.314 131 W C -3.126 173.377 176.519 -0.025 0.000 1.010 131 W CA -2.975 54.407 57.345 0.061 0.000 1.306 131 W CB 1.981 31.633 29.460 0.320 0.000 1.254 131 W HN -0.209 nan 8.180 nan 0.000 0.404 132 P HA 0.168 nan 4.420 nan 0.000 0.225 132 P C -1.095 175.704 177.300 -0.834 0.000 1.830 132 P CA 0.418 63.225 63.100 -0.488 0.000 1.051 132 P CB -0.051 31.405 31.700 -0.406 0.000 1.929 133 H N -0.684 118.170 119.070 -0.359 0.000 3.026 133 H HA 0.263 4.819 4.556 -0.000 0.000 0.352 133 H C -0.452 174.949 175.328 0.121 0.000 1.090 133 H CA -0.708 55.183 56.048 -0.261 0.000 1.268 133 H CB 1.279 30.563 29.762 -0.796 0.000 1.816 133 H HN 0.084 nan 8.280 nan 0.000 0.518 134 D N 2.956 123.532 120.400 0.293 0.000 2.382 134 D HA 0.213 4.853 4.640 -0.000 0.000 0.245 134 D C -0.257 176.396 176.300 0.588 0.000 1.120 134 D CA 0.503 54.673 54.000 0.284 0.000 0.890 134 D CB 0.666 41.563 40.800 0.161 0.000 1.201 134 D HN 0.325 nan 8.370 nan 0.000 0.433 135 F N -1.890 118.308 119.950 0.413 0.000 2.686 135 F HA 0.611 5.138 4.527 -0.000 0.000 0.311 135 F C -1.073 174.904 175.800 0.295 0.000 1.128 135 F CA -0.941 57.378 58.000 0.531 0.000 0.946 135 F CB 1.392 40.830 39.000 0.730 0.000 1.336 135 F HN -0.017 nan 8.300 nan 0.000 0.457 136 T N 3.328 118.168 114.554 0.477 0.000 2.881 136 T HA 0.491 4.841 4.350 -0.000 0.000 0.291 136 T C -1.373 173.545 174.700 0.363 0.000 0.990 136 T CA -0.440 61.799 62.100 0.232 0.000 0.976 136 T CB 1.339 70.253 68.868 0.076 0.000 0.970 136 T HN 0.758 nan 8.240 nan 0.000 0.438 137 L N 4.767 126.105 121.223 0.191 0.000 2.313 137 L HA 0.658 4.998 4.340 -0.000 0.000 0.283 137 L C -1.297 175.554 176.870 -0.031 0.000 1.013 137 L CA -0.915 53.852 54.840 -0.121 0.000 0.816 137 L CB 1.047 42.732 42.059 -0.624 0.000 1.236 137 L HN 0.545 nan 8.230 nan 0.000 0.419 138 L N 4.346 125.630 121.223 0.102 0.000 2.365 138 L HA 0.726 5.066 4.340 -0.000 0.000 0.273 138 L C -0.369 176.639 176.870 0.230 0.000 1.000 138 L CA -0.475 54.502 54.840 0.229 0.000 0.819 138 L CB 2.006 44.163 42.059 0.163 0.000 1.284 138 L HN 0.646 nan 8.230 nan 0.000 0.418 139 A N 3.520 126.539 122.820 0.331 0.000 2.335 139 A HA 0.784 5.104 4.320 -0.000 0.000 0.304 139 A C -0.753 176.825 177.584 -0.010 0.000 1.118 139 A CA -0.584 51.488 52.037 0.059 0.000 0.757 139 A CB 0.950 19.939 19.000 -0.019 0.000 1.188 139 A HN 0.762 nan 8.150 nan 0.000 0.460 140 R N 1.314 121.647 120.500 -0.279 0.000 2.534 140 R HA 0.660 5.000 4.340 -0.000 0.000 0.301 140 R C -1.772 174.275 176.300 -0.422 0.000 0.961 140 R CA -0.274 55.718 56.100 -0.181 0.000 0.871 140 R CB 1.731 31.981 30.300 -0.083 0.000 1.170 140 R HN 0.619 nan 8.270 nan 0.000 0.446 141 F N 1.245 121.245 119.950 0.083 0.000 2.540 141 F HA 0.443 4.970 4.527 -0.000 0.000 0.317 141 F C -0.005 175.821 175.800 0.042 0.000 1.104 141 F CA -0.898 57.159 58.000 0.095 0.000 0.913 141 F CB 2.042 41.206 39.000 0.273 0.000 1.170 141 F HN 0.102 nan 8.300 nan 0.000 0.450 142 K N 2.970 123.464 120.400 0.156 0.000 2.449 142 K HA 0.596 4.916 4.320 -0.000 0.000 0.257 142 K C -1.261 175.366 176.600 0.045 0.000 0.989 142 K CA -0.708 55.628 56.287 0.082 0.000 0.916 142 K CB 1.899 34.411 32.500 0.021 0.000 1.136 142 K HN 0.476 nan 8.250 nan 0.000 0.439 143 V N -0.132 119.828 119.914 0.077 0.000 2.459 143 V HA 0.941 5.061 4.120 -0.000 0.000 0.295 143 V C 0.196 176.351 176.094 0.102 0.000 1.029 143 V CA -0.152 62.168 62.300 0.033 0.000 0.874 143 V CB 1.154 33.051 31.823 0.123 0.000 0.985 143 V HN 0.841 nan 8.190 nan 0.000 0.438 144 G N 3.951 112.880 108.800 0.215 0.000 3.454 144 G HA2 0.218 4.178 3.960 -0.000 0.000 0.162 144 G HA3 0.218 4.178 3.960 -0.000 0.000 0.162 144 G C 0.296 175.454 174.900 0.430 0.000 1.223 144 G CA 0.007 45.260 45.100 0.255 0.000 1.394 144 G HN 0.549 nan 8.290 nan 0.000 0.709 145 K N 0.315 120.900 120.400 0.309 0.000 2.314 145 K HA 0.200 4.520 4.320 -0.000 0.000 0.198 145 K C 0.971 177.860 176.600 0.482 0.000 1.045 145 K CA 1.215 57.693 56.287 0.319 0.000 0.988 145 K CB 0.418 33.025 32.500 0.178 0.000 0.783 145 K HN 0.518 nan 8.250 nan 0.000 0.484 146 T N -2.826 111.934 114.554 0.342 0.000 2.927 146 T HA 0.455 4.805 4.350 -0.000 0.000 0.286 146 T C -0.736 173.865 174.700 -0.166 0.000 1.040 146 T CA -1.011 61.218 62.100 0.214 0.000 1.010 146 T CB 1.914 70.833 68.868 0.085 0.000 1.177 146 T HN 0.081 nan 8.240 nan 0.000 0.546 147 C N 0.957 119.924 119.300 -0.554 0.000 2.481 147 C HA 0.734 5.194 4.460 -0.000 0.000 0.324 147 C C -0.972 173.805 174.990 -0.354 0.000 1.170 147 C CA -0.237 58.323 59.018 -0.763 0.000 1.361 147 C CB 0.022 26.709 27.740 -1.756 0.000 1.977 147 C HN 1.045 nan 8.230 nan 0.000 0.459 148 E N 4.185 124.275 120.200 -0.183 0.000 2.248 148 E HA 0.702 5.052 4.350 -0.000 0.000 0.267 148 E C -1.198 175.355 176.600 -0.077 0.000 0.877 148 E CA -0.378 55.963 56.400 -0.098 0.000 0.759 148 E CB 1.941 31.599 29.700 -0.069 0.000 1.182 148 E HN 0.686 nan 8.360 nan 0.000 0.418 149 I N 2.184 122.689 120.570 -0.109 0.000 2.533 149 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 149 I C -0.629 175.370 176.117 -0.197 0.000 1.056 149 I CA -0.514 60.641 61.300 -0.241 0.000 1.057 149 I CB 1.872 39.798 38.000 -0.123 0.000 1.240 149 I HN 0.315 nan 8.210 nan 0.000 0.423 150 E N 6.533 126.557 120.200 -0.292 0.000 2.287 150 E HA 0.410 4.760 4.350 -0.000 0.000 0.274 150 E C -1.871 174.618 176.600 -0.185 0.000 0.896 150 E CA -0.534 55.774 56.400 -0.152 0.000 0.788 150 E CB 3.013 32.639 29.700 -0.124 0.000 1.244 150 E HN 0.454 nan 8.360 nan 0.000 0.408 151 L N 3.076 124.239 121.223 -0.100 0.000 2.322 151 L HA 0.518 4.858 4.340 -0.000 0.000 0.281 151 L C -0.715 176.113 176.870 -0.071 0.000 1.014 151 L CA -0.344 54.444 54.840 -0.086 0.000 0.815 151 L CB 1.667 43.686 42.059 -0.067 0.000 1.247 151 L HN 0.631 nan 8.230 nan 0.000 0.421 152 E N 3.510 123.670 120.200 -0.066 0.000 2.281 152 E HA 0.554 4.904 4.350 -0.000 0.000 0.266 152 E C -1.533 175.031 176.600 -0.060 0.000 0.893 152 E CA -0.554 55.803 56.400 -0.072 0.000 0.798 152 E CB 2.033 31.721 29.700 -0.019 0.000 1.245 152 E HN 0.701 nan 8.360 nan 0.000 0.410 153 A N 5.133 127.919 122.820 -0.057 0.000 2.271 153 A HA 0.465 4.785 4.320 -0.000 0.000 0.317 153 A C -0.981 176.653 177.584 0.083 0.000 1.245 153 A CA -0.571 51.542 52.037 0.126 0.000 0.857 153 A CB 0.544 19.778 19.000 0.389 0.000 1.175 153 A HN 0.665 nan 8.150 nan 0.000 0.512 154 H N 1.215 120.456 119.070 0.285 0.000 2.458 154 H HA 0.672 5.228 4.556 -0.000 0.000 0.330 154 H C 0.653 176.130 175.328 0.248 0.000 1.111 154 H CA 0.755 56.903 56.048 0.167 0.000 1.245 154 H CB 1.884 31.718 29.762 0.120 0.000 1.456 154 H HN 1.219 nan 8.280 nan 0.000 0.488 155 G N 1.865 110.651 108.800 -0.024 0.000 2.340 155 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.282 155 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.282 155 G C -1.489 172.990 174.900 -0.702 0.000 1.312 155 G CA -0.824 44.156 45.100 -0.201 0.000 0.942 155 G HN 0.469 nan 8.290 nan 0.000 0.495 156 E N 0.345 120.157 120.200 -0.646 0.000 2.675 156 E HA 0.549 4.899 4.350 -0.000 0.000 0.236 156 E C -1.207 175.213 176.600 -0.301 0.000 1.059 156 E CA -0.301 55.855 56.400 -0.406 0.000 0.775 156 E CB 1.252 30.884 29.700 -0.114 0.000 1.356 156 E HN 0.745 nan 8.360 nan 0.000 0.403 157 F N -0.975 118.939 119.950 -0.060 0.000 2.770 157 F HA 0.688 5.215 4.527 -0.000 0.000 0.313 157 F C -1.286 174.470 175.800 -0.072 0.000 1.154 157 F CA -1.687 56.197 58.000 -0.192 0.000 0.923 157 F CB 0.450 39.194 39.000 -0.426 0.000 1.301 157 F HN 0.098 nan 8.300 nan 0.000 0.449 158 A N 0.975 123.946 122.820 0.252 0.000 2.309 158 A HA 0.818 5.138 4.320 -0.000 0.000 0.298 158 A C -0.063 177.625 177.584 0.174 0.000 1.165 158 A CA 0.208 52.366 52.037 0.202 0.000 0.821 158 A CB 0.400 19.471 19.000 0.117 0.000 1.102 158 A HN 1.342 nan 8.150 nan 0.000 0.500 159 T N -1.395 113.195 114.554 0.059 0.000 2.864 159 T HA 0.803 5.153 4.350 -0.000 0.000 0.289 159 T C -0.365 174.292 174.700 -0.073 0.000 1.082 159 T CA -0.621 61.386 62.100 -0.155 0.000 1.009 159 T CB 1.885 70.473 68.868 -0.467 0.000 1.234 159 T HN 0.592 nan 8.240 nan 0.000 0.526 160 T N 0.991 115.492 114.554 -0.087 0.000 2.916 160 T HA 0.775 5.125 4.350 -0.000 0.000 0.298 160 T C -1.116 173.614 174.700 0.049 0.000 1.031 160 T CA -0.412 61.737 62.100 0.081 0.000 0.993 160 T CB 1.289 70.271 68.868 0.190 0.000 1.045 160 T HN 1.211 nan 8.240 nan 0.000 0.454 161 S N 1.567 117.336 115.700 0.116 0.000 2.656 161 S HA 0.972 5.442 4.470 -0.000 0.000 0.273 161 S C -1.363 173.232 174.600 -0.009 0.000 1.168 161 S CA -0.819 57.446 58.200 0.109 0.000 0.817 161 S CB 1.625 64.945 63.200 0.201 0.000 1.146 161 S HN 1.201 nan 8.310 nan 0.000 0.475 162 A N 0.353 123.173 122.820 0.001 0.000 2.604 162 A HA 0.712 5.032 4.320 -0.000 0.000 0.295 162 A C -1.752 175.826 177.584 -0.011 0.000 1.067 162 A CA -0.866 51.086 52.037 -0.142 0.000 0.683 162 A CB 0.997 19.728 19.000 -0.449 0.000 1.281 162 A HN 0.887 nan 8.150 nan 0.000 0.407 163 L N 2.721 123.937 121.223 -0.012 0.000 2.262 163 L HA 0.351 4.691 4.340 -0.000 0.000 0.288 163 L C 0.206 177.100 176.870 0.039 0.000 1.035 163 L CA -0.552 54.297 54.840 0.016 0.000 0.820 163 L CB 0.881 42.954 42.059 0.022 0.000 1.204 163 L HN 0.847 nan 8.230 nan 0.000 0.424 164 H N 3.195 122.222 119.070 -0.073 0.000 2.640 164 H HA 0.241 4.797 4.556 -0.000 0.000 0.220 164 H C -0.309 174.961 175.328 -0.096 0.000 1.852 164 H CA -0.335 55.664 56.048 -0.081 0.000 1.275 164 H CB 0.173 29.865 29.762 -0.117 0.000 1.675 164 H HN 0.508 nan 8.280 nan 0.000 0.523 165 S N 2.299 118.025 115.700 0.044 0.000 2.525 165 S HA 0.020 4.490 4.470 -0.000 0.000 0.285 165 S C -0.435 174.049 174.600 -0.193 0.000 1.283 165 S CA 0.016 58.143 58.200 -0.122 0.000 1.072 165 S CB -0.012 63.013 63.200 -0.292 0.000 0.867 165 S HN 0.356 nan 8.310 nan 0.000 0.492 166 Y N 2.650 122.829 120.300 -0.201 0.000 2.385 166 Y HA 0.410 4.959 4.550 -0.000 0.000 0.341 166 Y C -0.190 175.616 175.900 -0.157 0.000 0.965 166 Y CA -0.791 57.270 58.100 -0.065 0.000 1.180 166 Y CB 0.283 38.729 38.460 -0.024 0.000 1.139 166 Y HN 0.501 nan 8.280 nan 0.000 0.502 167 F N 2.008 122.146 119.950 0.312 0.000 2.404 167 F HA 0.263 4.790 4.527 -0.000 0.000 0.339 167 F C 0.558 176.529 175.800 0.285 0.000 1.105 167 F CA -0.919 57.236 58.000 0.257 0.000 1.087 167 F CB 0.855 39.941 39.000 0.143 0.000 1.143 167 F HN 0.423 nan 8.300 nan 0.000 0.491 168 N N 2.002 120.975 118.700 0.455 0.000 2.497 168 N HA 0.406 5.146 4.740 -0.000 0.000 0.271 168 N C -1.347 174.316 175.510 0.254 0.000 1.142 168 N CA 0.167 53.445 53.050 0.380 0.000 0.965 168 N CB 0.842 39.500 38.487 0.285 0.000 1.077 168 N HN 0.401 nan 8.380 nan 0.000 0.462 169 V N 1.976 122.006 119.914 0.194 0.000 3.012 169 V HA 0.462 4.582 4.120 -0.000 0.000 0.307 169 V C 1.169 177.298 176.094 0.058 0.000 1.166 169 V CA -0.494 61.861 62.300 0.091 0.000 0.974 169 V CB 1.933 33.781 31.823 0.042 0.000 1.040 169 V HN 0.838 nan 8.190 nan 0.000 0.428 170 G N 1.863 110.680 108.800 0.028 0.000 2.422 170 G HA2 0.017 3.977 3.960 -0.000 0.000 0.218 170 G HA3 0.017 3.977 3.960 -0.000 0.000 0.218 170 G C 0.156 175.047 174.900 -0.015 0.000 1.140 170 G CA 1.287 46.395 45.100 0.015 0.000 0.775 170 G HN 0.716 nan 8.290 nan 0.000 0.545 171 D N -1.972 118.404 120.400 -0.039 0.000 2.400 171 D HA 0.017 4.657 4.640 -0.000 0.000 0.197 171 D C 0.530 176.779 176.300 -0.084 0.000 1.295 171 D CA -0.769 53.188 54.000 -0.072 0.000 0.878 171 D CB 0.249 41.020 40.800 -0.047 0.000 1.659 171 D HN -0.108 nan 8.370 nan 0.000 0.546 172 I N 3.744 124.227 120.570 -0.145 0.000 2.530 172 I HA -0.045 4.125 4.170 -0.000 0.000 0.257 172 I C 1.861 177.956 176.117 -0.036 0.000 1.179 172 I CA 2.060 63.279 61.300 -0.135 0.000 1.440 172 I CB -0.082 37.792 38.000 -0.209 0.000 1.087 172 I HN 0.531 nan 8.210 nan 0.000 0.440 173 A N 0.052 122.854 122.820 -0.029 0.000 2.066 173 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 173 A C 1.571 179.162 177.584 0.012 0.000 1.157 173 A CA 1.269 53.310 52.037 0.006 0.000 0.670 173 A CB -0.543 18.459 19.000 0.003 0.000 0.804 173 A HN 0.533 nan 8.150 nan 0.000 0.453 174 N N -0.034 118.667 118.700 0.003 0.000 2.320 174 N HA 0.223 4.963 4.740 -0.000 0.000 0.237 174 N C -0.813 174.713 175.510 0.026 0.000 1.129 174 N CA 0.174 53.231 53.050 0.012 0.000 0.854 174 N CB 0.909 39.399 38.487 0.006 0.000 1.083 174 N HN 0.155 nan 8.380 nan 0.000 0.504 175 V N 1.483 121.421 119.914 0.041 0.000 2.435 175 V HA 0.346 4.466 4.120 -0.000 0.000 0.290 175 V C 0.141 176.314 176.094 0.131 0.000 1.030 175 V CA -0.713 61.624 62.300 0.061 0.000 0.881 175 V CB 1.953 33.771 31.823 -0.009 0.000 0.983 175 V HN 0.209 nan 8.190 nan 0.000 0.445 176 K N 3.517 124.000 120.400 0.138 0.000 2.435 176 K HA 0.857 5.177 4.320 -0.000 0.000 0.251 176 K C -1.975 174.765 176.600 0.232 0.000 0.954 176 K CA -0.786 55.600 56.287 0.165 0.000 0.820 176 K CB 2.552 35.069 32.500 0.029 0.000 1.292 176 K HN 0.294 nan 8.250 nan 0.000 0.436 177 V N 2.082 122.142 119.914 0.243 0.000 2.487 177 V HA 0.319 4.439 4.120 -0.000 0.000 0.298 177 V C -0.291 175.861 176.094 0.096 0.000 1.028 177 V CA -0.562 61.848 62.300 0.184 0.000 0.860 177 V CB 1.431 33.358 31.823 0.173 0.000 0.991 177 V HN 1.014 nan 8.190 nan 0.000 0.427 178 S N 2.585 118.365 115.700 0.132 0.000 2.747 178 S HA 0.851 5.321 4.470 -0.000 0.000 0.300 178 S C 0.875 175.469 174.600 -0.011 0.000 1.121 178 S CA 0.015 58.251 58.200 0.060 0.000 0.995 178 S CB 1.707 65.001 63.200 0.157 0.000 1.113 178 S HN 2.166 nan 8.310 nan 0.000 0.547 179 G N -0.401 108.380 108.800 -0.033 0.000 2.141 179 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.242 179 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.242 179 G C 0.341 175.185 174.900 -0.093 0.000 0.982 179 G CA 0.262 45.337 45.100 -0.042 0.000 0.662 179 G HN 0.727 nan 8.290 nan 0.000 0.527 180 L N 0.252 121.366 121.223 -0.181 0.000 2.554 180 L HA 0.405 4.745 4.340 -0.000 0.000 0.226 180 L C 2.090 178.886 176.870 -0.122 0.000 1.137 180 L CA 0.870 55.512 54.840 -0.330 0.000 0.863 180 L CB -0.503 41.046 42.059 -0.851 0.000 0.985 180 L HN 1.103 nan 8.230 nan 0.000 0.451 181 G N 1.242 110.019 108.800 -0.037 0.000 2.496 181 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.243 181 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.243 181 G C -0.061 174.893 174.900 0.089 0.000 1.176 181 G CA 0.290 45.413 45.100 0.038 0.000 0.940 181 G HN 0.382 nan 8.290 nan 0.000 0.573 182 D N -0.130 120.353 120.400 0.139 0.000 3.137 182 D HA 0.259 4.899 4.640 -0.000 0.000 0.236 182 D C 1.144 177.595 176.300 0.252 0.000 1.557 182 D CA 0.023 54.119 54.000 0.160 0.000 1.305 182 D CB -0.198 40.655 40.800 0.089 0.000 1.065 182 D HN 0.657 nan 8.370 nan 0.000 0.290 183 R N -0.060 120.539 120.500 0.164 0.000 2.491 183 R HA 0.492 4.832 4.340 -0.000 0.000 0.283 183 R C -0.662 175.768 176.300 0.217 0.000 1.072 183 R CA -0.152 56.003 56.100 0.092 0.000 1.048 183 R CB 0.347 30.649 30.300 0.004 0.000 0.983 183 R HN 0.327 nan 8.270 nan 0.000 0.450 184 F N -0.373 119.566 119.950 -0.018 0.000 2.643 184 F HA 0.614 5.141 4.527 -0.000 0.000 0.314 184 F C -0.943 174.772 175.800 -0.142 0.000 1.096 184 F CA -1.512 56.398 58.000 -0.149 0.000 0.953 184 F CB 1.016 39.780 39.000 -0.393 0.000 1.345 184 F HN 0.160 nan 8.300 nan 0.000 0.468 185 I N 1.721 122.285 120.570 -0.011 0.000 2.359 185 I HA 0.237 4.407 4.170 -0.000 0.000 0.294 185 I C -0.918 175.252 176.117 0.088 0.000 0.987 185 I CA -0.389 60.890 61.300 -0.034 0.000 1.225 185 I CB 1.350 39.342 38.000 -0.014 0.000 1.366 185 I HN 0.565 nan 8.210 nan 0.000 0.466 186 D N 6.402 126.849 120.400 0.077 0.000 2.485 186 D HA 0.160 4.800 4.640 -0.000 0.000 0.229 186 D C 0.774 177.122 176.300 0.080 0.000 1.101 186 D CA -0.271 53.819 54.000 0.150 0.000 0.906 186 D CB 0.853 41.781 40.800 0.212 0.000 1.019 186 D HN 0.380 nan 8.370 nan 0.000 0.516 187 K N 1.344 121.792 120.400 0.079 0.000 2.360 187 K HA -0.045 4.275 4.320 -0.000 0.000 0.201 187 K C 1.646 178.289 176.600 0.072 0.000 1.046 187 K CA 0.624 56.952 56.287 0.068 0.000 0.945 187 K CB 0.469 33.013 32.500 0.073 0.000 0.750 187 K HN 0.264 nan 8.250 nan 0.000 0.464 188 V N 1.644 121.610 119.914 0.087 0.000 2.719 188 V HA -0.110 4.010 4.120 -0.000 0.000 0.252 188 V C 0.541 176.668 176.094 0.055 0.000 1.065 188 V CA 1.065 63.413 62.300 0.079 0.000 1.086 188 V CB -0.219 31.653 31.823 0.081 0.000 0.700 188 V HN 0.320 nan 8.190 nan 0.000 0.467 189 N N 1.271 120.003 118.700 0.053 0.000 2.990 189 N HA 0.171 4.911 4.740 -0.000 0.000 0.288 189 N C -0.823 174.699 175.510 0.020 0.000 1.624 189 N CA -0.042 53.029 53.050 0.035 0.000 0.961 189 N CB 0.826 39.336 38.487 0.039 0.000 1.259 189 N HN 0.278 nan 8.380 nan 0.000 0.489 190 D N 0.794 121.204 120.400 0.017 0.000 2.870 190 D HA -0.227 4.413 4.640 -0.000 0.000 0.228 190 D C 0.555 176.855 176.300 -0.000 0.000 1.147 190 D CA 1.022 55.026 54.000 0.006 0.000 0.757 190 D CB -1.335 39.465 40.800 -0.000 0.000 1.091 190 D HN 0.662 nan 8.370 nan 0.000 0.429 191 A N -1.019 121.805 122.820 0.007 0.000 2.799 191 A HA -0.355 3.965 4.320 -0.000 0.000 0.287 191 A C 0.692 178.258 177.584 -0.031 0.000 1.484 191 A CA 1.893 53.929 52.037 -0.002 0.000 0.813 191 A CB -1.413 17.587 19.000 -0.001 0.000 1.009 191 A HN 0.476 nan 8.150 nan 0.000 0.545 192 K N 0.219 120.596 120.400 -0.039 0.000 2.295 192 K HA 0.310 4.630 4.320 -0.000 0.000 0.270 192 K C 0.295 176.795 176.600 -0.166 0.000 1.011 192 K CA -0.197 56.042 56.287 -0.081 0.000 0.953 192 K CB 0.615 33.074 32.500 -0.069 0.000 0.956 192 K HN 0.601 nan 8.250 nan 0.000 0.477 193 E N 0.422 120.493 120.200 -0.214 0.000 2.289 193 E HA 0.213 4.563 4.350 -0.000 0.000 0.278 193 E C -0.119 176.163 176.600 -0.530 0.000 1.032 193 E CA -0.396 55.787 56.400 -0.361 0.000 0.854 193 E CB 1.318 30.872 29.700 -0.242 0.000 1.046 193 E HN 0.679 nan 8.360 nan 0.000 0.409 194 G N 0.832 108.970 108.800 -1.103 0.000 2.730 194 G HA2 0.543 4.503 3.960 -0.000 0.000 0.289 194 G HA3 0.543 4.503 3.960 -0.000 0.000 0.289 194 G C -1.408 173.013 174.900 -0.798 0.000 1.341 194 G CA -0.560 43.925 45.100 -1.026 0.000 0.932 194 G HN 0.417 nan 8.290 nan 0.000 0.481 195 V N 0.630 120.455 119.914 -0.148 0.000 2.488 195 V HA 0.592 4.712 4.120 -0.000 0.000 0.293 195 V C -0.533 175.717 176.094 0.260 0.000 1.027 195 V CA -0.858 61.501 62.300 0.099 0.000 0.862 195 V CB 0.838 32.666 31.823 0.007 0.000 1.008 195 V HN 0.676 nan 8.190 nan 0.000 0.428 196 L N 5.370 126.809 121.223 0.360 0.000 2.461 196 L HA 0.356 4.696 4.340 -0.000 0.000 0.272 196 L C 1.639 178.577 176.870 0.112 0.000 1.197 196 L CA 0.495 55.457 54.840 0.204 0.000 0.836 196 L CB 1.450 43.605 42.059 0.161 0.000 1.105 196 L HN 0.902 nan 8.230 nan 0.000 0.477 197 T N -3.790 110.804 114.554 0.066 0.000 3.069 197 T HA 0.067 4.416 4.350 -0.000 0.000 0.252 197 T C 0.387 175.101 174.700 0.023 0.000 1.053 197 T CA 0.240 62.364 62.100 0.040 0.000 0.964 197 T CB -0.038 68.846 68.868 0.028 0.000 1.005 197 T HN 0.778 nan 8.240 nan 0.000 0.532 198 D N -0.624 119.786 120.400 0.016 0.000 2.530 198 D HA 0.200 4.840 4.640 -0.000 0.000 0.290 198 D C 1.320 177.612 176.300 -0.013 0.000 1.398 198 D CA 0.145 54.144 54.000 -0.002 0.000 0.848 198 D CB -0.564 40.228 40.800 -0.014 0.000 1.279 198 D HN 0.376 nan 8.370 nan 0.000 0.483 199 G N 0.877 109.672 108.800 -0.009 0.000 2.153 199 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 199 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 199 G C -0.022 174.823 174.900 -0.092 0.000 0.994 199 G CA 0.403 45.477 45.100 -0.044 0.000 0.698 199 G HN 0.468 nan 8.290 nan 0.000 0.521 200 I N 0.475 120.996 120.570 -0.081 0.000 2.362 200 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 200 I C 0.040 176.081 176.117 -0.127 0.000 0.994 200 I CA -0.837 60.409 61.300 -0.090 0.000 1.158 200 I CB 1.770 39.724 38.000 -0.077 0.000 1.315 200 I HN 0.104 nan 8.210 nan 0.000 0.451 201 Q N 5.630 125.338 119.800 -0.153 0.000 2.316 201 Q HA 0.518 4.857 4.340 -0.000 0.000 0.264 201 Q C -0.483 175.358 176.000 -0.264 0.000 0.987 201 Q CA -0.536 55.102 55.803 -0.275 0.000 0.852 201 Q CB 1.685 30.218 28.738 -0.341 0.000 1.287 201 Q HN 0.739 nan 8.270 nan 0.000 0.448 202 T N -0.311 114.022 114.554 -0.368 0.000 2.919 202 T HA 0.710 5.060 4.350 -0.000 0.000 0.282 202 T C -0.419 173.941 174.700 -0.568 0.000 1.020 202 T CA -0.515 61.456 62.100 -0.215 0.000 0.994 202 T CB 0.655 69.484 68.868 -0.065 0.000 1.180 202 T HN 0.419 nan 8.240 nan 0.000 0.566 203 F N 0.881 120.801 119.950 -0.050 0.000 2.566 203 F HA 0.353 4.880 4.527 -0.000 0.000 0.352 203 F C -1.654 174.112 175.800 -0.056 0.000 1.534 203 F CA -1.843 56.120 58.000 -0.063 0.000 1.097 203 F CB 1.173 40.122 39.000 -0.086 0.000 1.488 203 F HN 0.418 nan 8.300 nan 0.000 0.562 204 P HA -0.106 nan 4.420 nan 0.000 0.218 204 P C 0.178 177.486 177.300 0.014 0.000 1.148 204 P CA 1.593 64.700 63.100 0.013 0.000 0.822 204 P CB 0.908 32.594 31.700 -0.023 0.000 0.784 205 D N -2.597 117.799 120.400 -0.005 0.000 2.970 205 D HA 0.127 4.767 4.640 -0.000 0.000 0.344 205 D C -0.815 175.451 176.300 -0.057 0.000 1.365 205 D CA -0.927 53.045 54.000 -0.047 0.000 0.910 205 D CB 0.611 41.378 40.800 -0.055 0.000 1.445 205 D HN -0.304 nan 8.370 nan 0.000 0.532 206 R N 0.220 120.665 120.500 -0.091 0.000 2.481 206 R HA 0.195 4.535 4.340 -0.000 0.000 0.291 206 R C -0.841 175.455 176.300 -0.006 0.000 0.934 206 R CA 1.081 57.141 56.100 -0.066 0.000 1.116 206 R CB -0.199 30.081 30.300 -0.035 0.000 0.895 206 R HN 0.278 nan 8.270 nan 0.000 0.410 207 T N 3.930 118.505 114.554 0.034 0.000 2.952 207 T HA 0.217 4.567 4.350 -0.000 0.000 0.305 207 T C -1.568 173.277 174.700 0.242 0.000 1.064 207 T CA -0.721 61.427 62.100 0.080 0.000 1.008 207 T CB 1.643 70.529 68.868 0.030 0.000 1.078 207 T HN 0.533 nan 8.240 nan 0.000 0.459 208 D N 1.951 122.487 120.400 0.226 0.000 2.328 208 D HA 0.354 4.994 4.640 -0.000 0.000 0.243 208 D C -0.780 175.612 176.300 0.153 0.000 1.324 208 D CA -0.445 53.755 54.000 0.334 0.000 0.966 208 D CB 0.732 41.752 40.800 0.367 0.000 1.324 208 D HN 0.266 nan 8.370 nan 0.000 0.549 209 R N 1.508 122.063 120.500 0.093 0.000 2.561 209 R HA 0.638 4.978 4.340 -0.000 0.000 0.297 209 R C -0.911 175.237 176.300 -0.253 0.000 0.969 209 R CA -0.795 55.199 56.100 -0.177 0.000 0.879 209 R CB 2.373 32.351 30.300 -0.537 0.000 1.178 209 R HN 0.055 nan 8.270 nan 0.000 0.445 210 V N 4.795 124.576 119.914 -0.220 0.000 2.294 210 V HA 0.295 4.415 4.120 -0.000 0.000 0.272 210 V C -0.832 175.163 176.094 -0.165 0.000 1.027 210 V CA -0.782 61.461 62.300 -0.095 0.000 0.823 210 V CB 0.211 32.047 31.823 0.021 0.000 1.030 210 V HN 0.610 nan 8.190 nan 0.000 0.457 211 Y N 4.349 124.696 120.300 0.078 0.000 2.359 211 Y HA 0.326 4.876 4.550 -0.000 0.000 0.334 211 Y C 1.212 177.133 175.900 0.034 0.000 1.058 211 Y CA -0.574 57.578 58.100 0.086 0.000 1.244 211 Y CB 0.876 39.361 38.460 0.042 0.000 1.187 211 Y HN 0.476 nan 8.280 nan 0.000 0.510 212 L N 1.927 123.242 121.223 0.155 0.000 2.446 212 L HA 0.080 4.420 4.340 -0.000 0.000 0.219 212 L C 0.838 177.736 176.870 0.046 0.000 1.116 212 L CA 0.587 55.462 54.840 0.059 0.000 0.844 212 L CB 0.043 42.120 42.059 0.030 0.000 0.970 212 L HN 0.675 nan 8.230 nan 0.000 0.457 213 N N -0.122 118.632 118.700 0.089 0.000 2.588 213 N HA 0.201 4.941 4.740 -0.000 0.000 0.298 213 N C -2.546 173.004 175.510 0.067 0.000 1.718 213 N CA -0.752 52.336 53.050 0.063 0.000 0.888 213 N CB 1.371 39.896 38.487 0.063 0.000 1.389 213 N HN 0.054 nan 8.380 nan 0.000 0.491 214 P HA 0.164 nan 4.420 nan 0.000 0.276 214 P C -0.066 177.257 177.300 0.038 0.000 1.244 214 P CA -0.066 63.048 63.100 0.023 0.000 0.801 214 P CB 1.562 33.244 31.700 -0.030 0.000 1.006 215 E N 0.278 120.490 120.200 0.020 0.000 2.425 215 E HA 0.103 4.453 4.350 -0.000 0.000 0.258 215 E C 1.491 178.134 176.600 0.071 0.000 1.151 215 E CA -0.238 56.182 56.400 0.034 0.000 0.958 215 E CB 0.237 29.943 29.700 0.010 0.000 0.968 215 E HN 0.442 nan 8.360 nan 0.000 0.451 216 A N 1.327 124.183 122.820 0.060 0.000 1.978 216 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 216 A C 1.110 178.688 177.584 -0.010 0.000 1.170 216 A CA 0.964 53.022 52.037 0.036 0.000 0.636 216 A CB -0.191 18.794 19.000 -0.026 0.000 0.810 216 A HN 0.567 nan 8.150 nan 0.000 0.448 217 C N 0.490 119.773 119.300 -0.027 0.000 2.319 217 C HA 0.700 5.160 4.460 -0.000 0.000 0.323 217 C C 0.023 174.982 174.990 -0.052 0.000 1.277 217 C CA -0.748 58.206 59.018 -0.106 0.000 1.517 217 C CB 0.259 27.931 27.740 -0.113 0.000 2.206 217 C HN 0.367 nan 8.230 nan 0.000 0.486 218 S N 3.599 119.264 115.700 -0.057 0.000 2.578 218 S HA 0.714 5.184 4.470 -0.000 0.000 0.283 218 S C -0.625 173.893 174.600 -0.136 0.000 1.195 218 S CA -0.533 57.648 58.200 -0.032 0.000 1.050 218 S CB 1.598 64.850 63.200 0.087 0.000 1.012 218 S HN 0.727 nan 8.310 nan 0.000 0.511 219 V N 3.469 123.302 119.914 -0.135 0.000 2.407 219 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 219 V C -0.482 175.434 176.094 -0.296 0.000 1.018 219 V CA -0.564 61.582 62.300 -0.256 0.000 0.842 219 V CB 1.213 32.866 31.823 -0.283 0.000 0.996 219 V HN 0.778 nan 8.190 nan 0.000 0.426 220 I N 5.219 125.588 120.570 -0.335 0.000 2.337 220 I HA 0.288 4.457 4.170 -0.000 0.000 0.291 220 I C 0.227 176.168 176.117 -0.292 0.000 1.046 220 I CA -0.113 61.044 61.300 -0.239 0.000 1.324 220 I CB 0.229 38.075 38.000 -0.256 0.000 1.409 220 I HN 0.576 nan 8.210 nan 0.000 0.494 221 H N 5.139 124.177 119.070 -0.053 0.000 2.552 221 H HA 0.224 4.780 4.556 -0.000 0.000 0.311 221 H C -0.894 174.418 175.328 -0.028 0.000 1.071 221 H CA -0.546 55.481 56.048 -0.035 0.000 1.307 221 H CB 1.551 31.298 29.762 -0.024 0.000 1.416 221 H HN 0.460 nan 8.280 nan 0.000 0.464 222 D N 2.689 123.128 120.400 0.066 0.000 2.454 222 D HA 0.241 4.881 4.640 -0.000 0.000 0.247 222 D C 0.603 176.922 176.300 0.031 0.000 1.129 222 D CA -0.631 53.390 54.000 0.035 0.000 0.877 222 D CB 1.040 41.845 40.800 0.009 0.000 1.082 222 D HN 0.584 nan 8.370 nan 0.000 0.537 223 A N 2.792 125.631 122.820 0.031 0.000 2.167 223 A HA 0.002 4.322 4.320 -0.000 0.000 0.214 223 A C 1.747 179.337 177.584 0.009 0.000 1.151 223 A CA 0.999 53.047 52.037 0.020 0.000 0.735 223 A CB -0.011 18.998 19.000 0.016 0.000 0.802 223 A HN 0.550 nan 8.150 nan 0.000 0.467 224 T N -0.134 114.423 114.554 0.006 0.000 2.866 224 T HA 0.099 4.449 4.350 -0.000 0.000 0.250 224 T C 1.581 176.282 174.700 0.002 0.000 1.033 224 T CA 0.884 62.985 62.100 0.002 0.000 1.145 224 T CB -0.215 68.652 68.868 -0.001 0.000 0.866 224 T HN 0.333 nan 8.240 nan 0.000 0.434 225 L N 0.682 121.908 121.223 0.005 0.000 2.554 225 L HA 0.236 4.576 4.340 -0.000 0.000 0.226 225 L C 0.235 177.104 176.870 -0.002 0.000 1.137 225 L CA 0.110 54.951 54.840 0.002 0.000 0.863 225 L CB -0.659 41.404 42.059 0.006 0.000 0.985 225 L HN 0.379 nan 8.230 nan 0.000 0.451 226 N N 1.074 119.775 118.700 0.002 0.000 2.726 226 N HA -0.190 4.550 4.740 -0.000 0.000 0.253 226 N C -0.350 175.158 175.510 -0.003 0.000 1.059 226 N CA 0.411 53.462 53.050 0.002 0.000 0.701 226 N CB -0.327 38.159 38.487 -0.001 0.000 0.899 226 N HN 0.527 nan 8.380 nan 0.000 0.548 227 R N -2.416 118.082 120.500 -0.004 0.000 2.690 227 R HA 0.619 4.959 4.340 -0.000 0.000 0.269 227 R C -1.141 175.134 176.300 -0.041 0.000 1.037 227 R CA -0.804 55.284 56.100 -0.020 0.000 0.877 227 R CB 0.991 31.277 30.300 -0.024 0.000 1.255 227 R HN 0.046 nan 8.270 nan 0.000 0.467 228 T N -0.529 113.981 114.554 -0.073 0.000 2.885 228 T HA 0.684 5.034 4.350 -0.000 0.000 0.285 228 T C -0.135 174.484 174.700 -0.136 0.000 1.019 228 T CA -0.825 61.184 62.100 -0.153 0.000 1.010 228 T CB 1.145 69.881 68.868 -0.219 0.000 1.022 228 T HN 0.487 nan 8.240 nan 0.000 0.466 229 I N 2.256 122.707 120.570 -0.198 0.000 2.410 229 I HA 0.324 4.494 4.170 -0.000 0.000 0.286 229 I C -0.796 175.165 176.117 -0.259 0.000 1.009 229 I CA -0.831 60.358 61.300 -0.186 0.000 1.111 229 I CB 1.693 39.554 38.000 -0.230 0.000 1.262 229 I HN 0.620 nan 8.210 nan 0.000 0.443 230 D N 5.910 126.206 120.400 -0.172 0.000 2.277 230 D HA 0.372 5.012 4.640 -0.000 0.000 0.249 230 D C -0.649 175.518 176.300 -0.222 0.000 1.134 230 D CA 0.160 54.049 54.000 -0.185 0.000 0.863 230 D CB 1.724 42.457 40.800 -0.112 0.000 1.143 230 D HN 0.042 nan 8.370 nan 0.000 0.458 231 V N 3.083 122.821 119.914 -0.293 0.000 2.407 231 V HA 0.343 4.463 4.120 -0.000 0.000 0.291 231 V C -0.056 175.700 176.094 -0.563 0.000 1.018 231 V CA -0.894 61.190 62.300 -0.360 0.000 0.842 231 V CB 1.747 33.354 31.823 -0.361 0.000 0.996 231 V HN 0.214 nan 8.190 nan 0.000 0.426 232 V N 4.870 124.473 119.914 -0.518 0.000 2.398 232 V HA 0.463 4.583 4.120 -0.000 0.000 0.286 232 V C -0.268 175.365 176.094 -0.768 0.000 1.026 232 V CA -0.598 61.350 62.300 -0.586 0.000 0.868 232 V CB 1.297 32.916 31.823 -0.340 0.000 0.982 232 V HN 0.807 nan 8.190 nan 0.000 0.443 233 H N 4.697 123.454 119.070 -0.522 0.000 2.467 233 H HA 0.580 5.136 4.556 -0.000 0.000 0.326 233 H C -0.596 174.343 175.328 -0.649 0.000 1.094 233 H CA -0.306 55.364 56.048 -0.629 0.000 1.253 233 H CB 1.137 30.234 29.762 -1.109 0.000 1.439 233 H HN 0.707 nan 8.280 nan 0.000 0.479 234 H N 1.329 120.403 119.070 0.007 0.000 2.821 234 H HA 0.161 4.717 4.556 -0.000 0.000 0.373 234 H C 0.223 175.657 175.328 0.175 0.000 1.165 234 H CA -0.728 55.330 56.048 0.018 0.000 1.154 234 H CB 1.943 31.478 29.762 -0.378 0.000 1.765 234 H HN 0.809 nan 8.280 nan 0.000 0.549 235 H N -0.196 119.131 119.070 0.428 0.000 3.047 235 H HA -0.163 4.393 4.556 -0.000 0.000 0.263 235 H C 0.386 175.889 175.328 0.292 0.000 1.168 235 H CA 1.267 57.479 56.048 0.273 0.000 1.152 235 H CB -1.899 27.991 29.762 0.215 0.000 1.278 235 H HN 0.752 nan 8.280 nan 0.000 0.339 236 H N -0.986 118.214 119.070 0.217 0.000 2.630 236 H HA 0.506 5.062 4.556 -0.000 0.000 0.343 236 H C 1.011 176.270 175.328 -0.116 0.000 1.232 236 H CA -0.933 55.196 56.048 0.136 0.000 1.294 236 H CB 1.551 31.335 29.762 0.037 0.000 1.746 236 H HN 0.143 nan 8.280 nan 0.000 0.593 237 L N -0.371 120.561 121.223 -0.485 0.000 2.547 237 L HA 0.239 4.579 4.340 -0.000 0.000 0.218 237 L C -0.444 176.265 176.870 -0.268 0.000 1.048 237 L CA 0.321 54.793 54.840 -0.613 0.000 0.859 237 L CB 0.259 41.706 42.059 -1.018 0.000 1.128 237 L HN 0.613 nan 8.230 nan 0.000 0.483 238 N N -1.853 116.761 118.700 -0.144 0.000 2.380 238 N HA 0.491 5.231 4.740 -0.000 0.000 0.290 238 N C -1.233 174.238 175.510 -0.065 0.000 1.236 238 N CA -0.586 52.425 53.050 -0.066 0.000 0.780 238 N CB 2.714 41.142 38.487 -0.098 0.000 1.438 238 N HN -0.285 nan 8.380 nan 0.000 0.491 239 V N 0.932 120.802 119.914 -0.073 0.000 2.715 239 V HA 0.561 4.681 4.120 -0.000 0.000 0.310 239 V C -0.537 175.599 176.094 0.069 0.000 1.054 239 V CA -0.692 61.513 62.300 -0.158 0.000 0.928 239 V CB 1.896 33.509 31.823 -0.351 0.000 1.007 239 V HN 0.348 nan 8.190 nan 0.000 0.437 240 V N 2.052 121.994 119.914 0.046 0.000 2.604 240 V HA 0.813 4.933 4.120 -0.000 0.000 0.305 240 V C 0.442 176.691 176.094 0.258 0.000 1.043 240 V CA -0.326 62.074 62.300 0.166 0.000 0.888 240 V CB 2.002 33.880 31.823 0.091 0.000 0.995 240 V HN 1.010 nan 8.190 nan 0.000 0.429 241 G N 2.757 111.823 108.800 0.442 0.000 2.470 241 G HA2 0.604 4.564 3.960 -0.000 0.000 0.320 241 G HA3 0.604 4.564 3.960 -0.000 0.000 0.320 241 G C -1.885 173.363 174.900 0.580 0.000 1.245 241 G CA -0.463 44.949 45.100 0.520 0.000 0.935 241 G HN 0.759 nan 8.290 nan 0.000 0.476 242 W N 2.480 123.935 121.300 0.259 0.000 3.274 242 W HA 0.619 5.279 4.660 -0.000 0.000 0.327 242 W C -1.603 175.004 176.519 0.147 0.000 1.172 242 W CA -1.088 56.388 57.345 0.219 0.000 1.217 242 W CB 1.834 31.371 29.460 0.127 0.000 1.376 242 W HN 0.597 nan 8.180 nan 0.000 0.507 243 N N 5.835 124.270 118.700 -0.441 0.000 2.287 243 N HA 0.476 5.216 4.740 -0.000 0.000 0.289 243 N C -1.996 172.918 175.510 -0.992 0.000 1.066 243 N CA -1.615 50.904 53.050 -0.885 0.000 0.841 243 N CB 3.213 41.408 38.487 -0.487 0.000 1.599 243 N HN 0.093 nan 8.380 nan 0.000 0.476 244 P HA 0.110 nan 4.420 nan 0.000 0.221 244 P C 0.430 177.545 177.300 -0.308 0.000 1.150 244 P CA 1.104 63.897 63.100 -0.511 0.000 0.800 244 P CB -0.093 31.455 31.700 -0.254 0.000 0.787 245 G N 0.665 109.235 108.800 -0.383 0.000 2.814 245 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.677 245 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.677 245 G C -1.922 172.474 174.900 -0.839 0.000 1.429 245 G CA -0.151 44.638 45.100 -0.517 0.000 0.868 245 G HN 0.013 nan 8.290 nan 0.000 0.553 246 P HA -0.105 nan 4.420 nan 0.000 0.215 246 P C 2.065 179.157 177.300 -0.346 0.000 1.157 246 P CA 2.954 65.488 63.100 -0.943 0.000 0.868 246 P CB -0.182 31.134 31.700 -0.640 0.000 0.788 247 A N 0.347 123.029 122.820 -0.231 0.000 1.845 247 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 247 A C 2.530 180.080 177.584 -0.057 0.000 1.195 247 A CA 1.477 53.453 52.037 -0.102 0.000 0.616 247 A CB -1.681 17.276 19.000 -0.071 0.000 0.832 247 A HN 0.115 nan 8.150 nan 0.000 0.443 248 L N -0.472 120.719 121.223 -0.053 0.000 2.083 248 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 248 L C 2.940 179.841 176.870 0.053 0.000 1.083 248 L CA 1.509 56.365 54.840 0.028 0.000 0.752 248 L CB -0.276 41.828 42.059 0.076 0.000 0.899 248 L HN 0.541 nan 8.230 nan 0.000 0.433 249 S N -0.726 114.970 115.700 -0.006 0.000 2.382 249 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 249 S C 1.901 176.576 174.600 0.125 0.000 1.027 249 S CA 1.297 59.559 58.200 0.104 0.000 0.991 249 S CB -0.076 63.220 63.200 0.161 0.000 0.823 249 S HN 0.229 nan 8.310 nan 0.000 0.469 250 V N 1.580 121.536 119.914 0.070 0.000 2.270 250 V HA -0.118 4.002 4.120 -0.000 0.000 0.245 250 V C 2.641 178.780 176.094 0.076 0.000 1.043 250 V CA 2.136 64.481 62.300 0.075 0.000 1.014 250 V CB -1.188 30.661 31.823 0.043 0.000 0.645 250 V HN 0.514 nan 8.190 nan 0.000 0.447 251 S N -0.656 115.083 115.700 0.065 0.000 2.370 251 S HA -0.111 4.359 4.470 -0.000 0.000 0.226 251 S C 1.023 175.674 174.600 0.085 0.000 1.033 251 S CA 1.228 59.468 58.200 0.067 0.000 1.011 251 S CB -0.423 62.816 63.200 0.065 0.000 0.852 251 S HN 0.456 nan 8.310 nan 0.000 0.457 252 M N 1.890 121.559 119.600 0.114 0.000 2.268 252 M HA 0.113 4.593 4.480 -0.000 0.000 0.349 252 M C 1.621 177.991 176.300 0.116 0.000 1.485 252 M CA -0.197 55.184 55.300 0.133 0.000 1.094 252 M CB 0.594 33.310 32.600 0.193 0.000 1.843 252 M HN 0.311 nan 8.290 nan 0.000 0.460 253 G N 1.977 110.832 108.800 0.092 0.000 2.479 253 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 253 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 253 G C 0.677 175.626 174.900 0.081 0.000 1.115 253 G CA 0.942 46.087 45.100 0.076 0.000 0.757 253 G HN 0.869 nan 8.290 nan 0.000 0.560 254 D N -1.582 118.876 120.400 0.096 0.000 2.424 254 D HA 0.237 4.877 4.640 -0.000 0.000 0.220 254 D C 0.548 176.928 176.300 0.133 0.000 1.150 254 D CA -0.346 53.704 54.000 0.083 0.000 0.831 254 D CB 0.029 40.856 40.800 0.047 0.000 0.981 254 D HN 0.327 nan 8.370 nan 0.000 0.500 255 M N 0.215 119.927 119.600 0.186 0.000 2.446 255 M HA 0.495 4.975 4.480 -0.000 0.000 0.294 255 M C -3.000 173.446 176.300 0.242 0.000 1.158 255 M CA -2.001 53.471 55.300 0.286 0.000 0.899 255 M CB 2.770 35.582 32.600 0.354 0.000 1.687 255 M HN -0.369 nan 8.290 nan 0.000 0.455 256 P HA 0.177 nan 4.420 nan 0.000 0.274 256 P C -0.561 176.869 177.300 0.217 0.000 1.246 256 P CA -0.133 63.089 63.100 0.202 0.000 0.795 256 P CB 0.540 32.356 31.700 0.194 0.000 1.006 257 D N 0.460 120.962 120.400 0.170 0.000 2.158 257 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 257 D C 0.991 177.446 176.300 0.258 0.000 0.995 257 D CA 1.627 55.732 54.000 0.174 0.000 0.846 257 D CB -0.407 40.468 40.800 0.126 0.000 0.941 257 D HN 0.546 nan 8.370 nan 0.000 0.456 258 D N -0.838 119.694 120.400 0.221 0.000 2.402 258 D HA 0.095 4.735 4.640 -0.000 0.000 0.216 258 D C 1.861 178.206 176.300 0.075 0.000 1.128 258 D CA 0.166 54.267 54.000 0.170 0.000 0.833 258 D CB -0.482 40.366 40.800 0.081 0.000 0.971 258 D HN 0.112 nan 8.370 nan 0.000 0.503 259 G N 1.401 110.356 108.800 0.259 0.000 2.513 259 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.219 259 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.219 259 G C 1.412 176.341 174.900 0.047 0.000 1.160 259 G CA 1.292 46.618 45.100 0.376 0.000 0.767 259 G HN 0.540 nan 8.290 nan 0.000 0.571 260 Y N 0.460 120.674 120.300 -0.143 0.000 2.651 260 Y HA 0.152 4.702 4.550 -0.000 0.000 0.293 260 Y C 2.246 177.839 175.900 -0.512 0.000 1.151 260 Y CA 1.091 58.843 58.100 -0.581 0.000 1.362 260 Y CB -0.021 38.177 38.460 -0.437 0.000 0.973 260 Y HN 0.025 nan 8.280 nan 0.000 0.561 261 K N -0.098 119.617 120.400 -1.143 0.000 2.296 261 K HA 0.027 4.346 4.320 -0.000 0.000 0.200 261 K C 0.894 177.237 176.600 -0.429 0.000 1.048 261 K CA 1.166 56.924 56.287 -0.881 0.000 0.966 261 K CB 0.035 32.149 32.500 -0.643 0.000 0.754 261 K HN 0.320 nan 8.250 nan 0.000 0.466 262 T N 0.547 114.907 114.554 -0.322 0.000 3.091 262 T HA 0.166 4.516 4.350 -0.000 0.000 0.277 262 T C -0.664 174.004 174.700 -0.053 0.000 0.996 262 T CA -0.426 61.643 62.100 -0.052 0.000 0.897 262 T CB 0.117 69.109 68.868 0.206 0.000 1.109 262 T HN 0.145 nan 8.240 nan 0.000 0.534 263 F N -0.771 118.918 119.950 -0.435 0.000 2.645 263 F HA 0.848 5.375 4.527 -0.000 0.000 0.310 263 F C -1.780 173.823 175.800 -0.328 0.000 1.102 263 F CA -1.513 56.253 58.000 -0.390 0.000 0.952 263 F CB 1.213 39.823 39.000 -0.650 0.000 1.326 263 F HN -0.257 nan 8.300 nan 0.000 0.456 264 V N 1.802 121.718 119.914 0.002 0.000 2.760 264 V HA 0.549 4.669 4.120 -0.000 0.000 0.309 264 V C -1.228 174.990 176.094 0.208 0.000 1.077 264 V CA -0.754 61.431 62.300 -0.193 0.000 0.910 264 V CB 1.621 33.109 31.823 -0.559 0.000 1.008 264 V HN 1.165 nan 8.190 nan 0.000 0.424 265 C N 5.939 125.356 119.300 0.196 0.000 2.347 265 C HA 0.632 5.092 4.460 -0.000 0.000 0.353 265 C C 0.190 175.307 174.990 0.210 0.000 1.273 265 C CA -0.611 58.526 59.018 0.199 0.000 1.861 265 C CB 0.540 28.377 27.740 0.162 0.000 2.420 265 C HN 0.635 nan 8.230 nan 0.000 0.542 266 V N 5.099 125.215 119.914 0.336 0.000 2.326 266 V HA 0.294 4.414 4.120 -0.000 0.000 0.281 266 V C -0.109 176.152 176.094 0.279 0.000 1.015 266 V CA -0.277 62.183 62.300 0.266 0.000 0.823 266 V CB 0.885 32.812 31.823 0.173 0.000 1.009 266 V HN 0.874 nan 8.190 nan 0.000 0.436 267 E N 2.509 122.781 120.200 0.119 0.000 2.191 267 E HA 0.474 4.824 4.350 -0.000 0.000 0.278 267 E C -0.576 176.022 176.600 -0.005 0.000 0.972 267 E CA -0.683 55.727 56.400 0.018 0.000 0.804 267 E CB 1.788 31.388 29.700 -0.166 0.000 1.110 267 E HN 0.498 nan 8.360 nan 0.000 0.394 268 T N 2.289 116.872 114.554 0.048 0.000 2.729 268 T HA 0.333 4.683 4.350 -0.000 0.000 0.296 268 T C -0.264 174.398 174.700 -0.063 0.000 0.928 268 T CA -0.431 61.691 62.100 0.038 0.000 1.045 268 T CB 0.479 69.449 68.868 0.169 0.000 0.902 268 T HN 0.134 nan 8.240 nan 0.000 0.500 269 V N 3.429 123.275 119.914 -0.113 0.000 2.962 269 V HA 0.474 4.594 4.120 -0.000 0.000 0.313 269 V C -1.430 174.631 176.094 -0.055 0.000 1.099 269 V CA -1.078 61.085 62.300 -0.229 0.000 0.971 269 V CB 2.464 33.991 31.823 -0.494 0.000 1.028 269 V HN 0.857 nan 8.190 nan 0.000 0.430 270 Y N 2.071 122.283 120.300 -0.146 0.000 2.402 270 Y HA 0.678 5.228 4.550 -0.000 0.000 0.325 270 Y C 0.318 176.190 175.900 -0.046 0.000 1.009 270 Y CA 0.123 58.193 58.100 -0.049 0.000 1.278 270 Y CB 1.581 40.054 38.460 0.022 0.000 1.105 270 Y HN 0.722 nan 8.280 nan 0.000 0.476 271 A N 1.501 124.372 122.820 0.085 0.000 1.895 271 A HA 0.036 4.356 4.320 -0.000 0.000 0.198 271 A C 1.534 179.207 177.584 0.149 0.000 1.709 271 A CA 0.774 52.907 52.037 0.160 0.000 1.194 271 A CB -0.142 18.949 19.000 0.151 0.000 1.260 271 A HN 0.584 nan 8.150 nan 0.000 0.441 272 T N -1.916 112.668 114.554 0.050 0.000 3.148 272 T HA 0.595 4.945 4.350 -0.000 0.000 0.253 272 T C 0.472 175.208 174.700 0.060 0.000 1.134 272 T CA 0.865 62.994 62.100 0.047 0.000 1.051 272 T CB -0.107 68.763 68.868 0.004 0.000 0.959 272 T HN 1.242 nan 8.240 nan 0.000 0.525 273 A N 1.592 124.479 122.820 0.112 0.000 2.606 273 A HA 0.763 5.083 4.320 -0.000 0.000 0.293 273 A C -3.115 174.655 177.584 0.311 0.000 1.082 273 A CA -1.914 50.226 52.037 0.172 0.000 0.685 273 A CB 1.161 20.248 19.000 0.144 0.000 1.284 273 A HN 0.130 nan 8.150 nan 0.000 0.408 274 P HA 0.272 nan 4.420 nan 0.000 0.278 274 P C -1.035 176.325 177.300 0.100 0.000 1.238 274 P CA -0.081 63.115 63.100 0.161 0.000 0.794 274 P CB 0.844 32.608 31.700 0.107 0.000 0.955 275 Q N 1.639 121.360 119.800 -0.131 0.000 2.314 275 Q HA 0.180 4.519 4.340 -0.000 0.000 0.259 275 Q C -0.534 175.388 176.000 -0.130 0.000 0.951 275 Q CA -0.599 54.958 55.803 -0.410 0.000 0.909 275 Q CB 0.868 29.091 28.738 -0.858 0.000 1.236 275 Q HN 0.346 nan 8.270 nan 0.000 0.444 276 Q N 1.694 121.441 119.800 -0.089 0.000 2.274 276 Q HA 0.504 4.844 4.340 -0.000 0.000 0.256 276 Q C -0.943 175.014 176.000 -0.073 0.000 0.927 276 Q CA -0.237 55.546 55.803 -0.034 0.000 0.939 276 Q CB 1.779 30.500 28.738 -0.027 0.000 1.201 276 Q HN 0.652 nan 8.270 nan 0.000 0.426 277 A N 2.288 125.036 122.820 -0.120 0.000 2.294 277 A HA 0.825 5.145 4.320 -0.000 0.000 0.330 277 A C 0.045 177.450 177.584 -0.298 0.000 1.133 277 A CA -0.341 51.553 52.037 -0.240 0.000 0.836 277 A CB 1.062 19.843 19.000 -0.364 0.000 1.190 277 A HN 0.772 nan 8.150 nan 0.000 0.492 278 T N -3.055 111.364 114.554 -0.226 0.000 2.864 278 T HA 0.659 5.009 4.350 -0.000 0.000 0.299 278 T C 1.003 175.625 174.700 -0.130 0.000 1.166 278 T CA 0.407 62.405 62.100 -0.171 0.000 1.007 278 T CB 0.996 69.804 68.868 -0.100 0.000 1.219 278 T HN 1.197 nan 8.240 nan 0.000 0.506 279 E N 0.692 120.841 120.200 -0.085 0.000 2.082 279 E HA -0.234 4.116 4.350 -0.000 0.000 0.215 279 E C 2.290 178.885 176.600 -0.009 0.000 1.048 279 E CA 3.471 59.853 56.400 -0.029 0.000 0.869 279 E CB -1.945 nan 29.700 nan 0.000 0.773 279 E HN 1.123 nan 8.360 nan 0.000 0.466 280 E N -0.161 120.027 120.200 -0.020 0.000 2.051 280 E HA 0.128 4.478 4.350 -0.000 0.000 0.192 280 E C 1.861 178.444 176.600 -0.028 0.000 0.991 280 E CA 2.100 58.492 56.400 -0.013 0.000 0.799 280 E CB -0.736 nan 29.700 nan 0.000 0.748 280 E HN 1.090 nan 8.360 nan 0.000 0.449 281 K N 2.241 122.606 120.400 -0.059 0.000 2.484 281 K HA 0.490 4.810 4.320 -0.000 0.000 0.226 281 K C -2.718 173.799 176.600 -0.139 0.000 1.031 281 K CA -1.696 54.541 56.287 -0.083 0.000 1.026 281 K CB 0.388 32.852 32.500 -0.061 0.000 1.412 281 K HN 0.321 nan 8.250 nan 0.000 0.492 282 P HA 0.018 nan 4.420 nan 0.000 0.267 282 P C 0.038 177.219 177.300 -0.197 0.000 1.200 282 P CA 0.169 63.087 63.100 -0.303 0.000 0.772 282 P CB 0.931 32.248 31.700 -0.639 0.000 0.855 283 S N 3.394 119.028 115.700 -0.110 0.000 2.584 283 S HA 0.499 4.969 4.470 -0.000 0.000 0.273 283 S C 0.127 174.679 174.600 -0.080 0.000 1.311 283 S CA -0.630 57.527 58.200 -0.072 0.000 1.034 283 S CB 1.051 64.260 63.200 0.017 0.000 0.939 283 S HN 0.417 nan 8.310 nan 0.000 0.513 284 R N 0.186 120.624 120.500 -0.104 0.000 2.771 284 R HA 0.736 5.075 4.340 -0.000 0.000 0.274 284 R C -1.864 174.462 176.300 0.042 0.000 0.987 284 R CA -0.889 55.134 56.100 -0.129 0.000 0.908 284 R CB 1.760 31.809 30.300 -0.419 0.000 1.213 284 R HN 0.565 nan 8.270 nan 0.000 0.468 285 L N 0.978 122.269 121.223 0.112 0.000 2.482 285 L HA 0.788 5.128 4.340 -0.000 0.000 0.263 285 L C -1.747 175.253 176.870 0.217 0.000 0.957 285 L CA -0.168 54.813 54.840 0.235 0.000 0.836 285 L CB 2.278 44.444 42.059 0.179 0.000 1.324 285 L HN 0.863 nan 8.230 nan 0.000 0.406 286 A N 3.805 126.801 122.820 0.293 0.000 2.549 286 A HA 0.802 5.122 4.320 -0.000 0.000 0.297 286 A C -1.697 176.009 177.584 0.203 0.000 1.061 286 A CA -0.491 51.674 52.037 0.213 0.000 0.690 286 A CB 1.925 21.059 19.000 0.223 0.000 1.287 286 A HN 0.690 nan 8.150 nan 0.000 0.402 287 Q N 0.854 120.721 119.800 0.111 0.000 2.305 287 Q HA 0.646 4.986 4.340 -0.000 0.000 0.271 287 Q C -1.542 174.468 176.000 0.018 0.000 1.046 287 Q CA -0.338 55.489 55.803 0.040 0.000 0.798 287 Q CB 2.123 30.883 28.738 0.037 0.000 1.286 287 Q HN 0.630 nan 8.270 nan 0.000 0.435 288 T N 4.708 119.252 114.554 -0.017 0.000 2.807 288 T HA 0.590 4.940 4.350 -0.000 0.000 0.279 288 T C -0.472 174.189 174.700 -0.065 0.000 0.993 288 T CA -0.383 61.702 62.100 -0.025 0.000 0.970 288 T CB 0.555 69.453 68.868 0.050 0.000 0.950 288 T HN 0.494 nan 8.240 nan 0.000 0.441 289 I N 2.304 122.827 120.570 -0.078 0.000 2.465 289 I HA 0.532 4.702 4.170 -0.000 0.000 0.291 289 I C -0.424 175.742 176.117 0.082 0.000 1.014 289 I CA -0.731 60.577 61.300 0.013 0.000 1.093 289 I CB 1.617 39.697 38.000 0.133 0.000 1.267 289 I HN 0.565 nan 8.210 nan 0.000 0.431 290 C N 4.994 124.379 119.300 0.141 0.000 2.779 290 C HA 0.824 5.284 4.460 -0.000 0.000 0.314 290 C C -0.066 175.029 174.990 0.175 0.000 1.231 290 C CA -0.669 58.474 59.018 0.208 0.000 1.652 290 C CB 1.886 29.677 27.740 0.085 0.000 2.198 290 C HN 0.522 nan 8.230 nan 0.000 0.483 291 V N 0.416 120.425 119.914 0.158 0.000 2.823 291 V HA 0.978 5.098 4.120 -0.000 0.000 0.312 291 V C -0.204 175.900 176.094 0.016 0.000 1.072 291 V CA -0.541 61.791 62.300 0.053 0.000 0.937 291 V CB 1.486 33.307 31.823 -0.004 0.000 1.013 291 V HN 1.251 nan 8.190 nan 0.000 0.430 292 A N 2.371 125.183 122.820 -0.013 0.000 2.465 292 A HA 0.639 4.959 4.320 -0.000 0.000 0.292 292 A C -0.596 176.974 177.584 -0.023 0.000 1.041 292 A CA -0.780 51.248 52.037 -0.015 0.000 0.718 292 A CB 1.243 20.235 19.000 -0.012 0.000 1.266 292 A HN 0.789 nan 8.150 nan 0.000 0.403 293 K N 1.184 121.572 120.400 -0.021 0.000 2.380 293 K HA 0.415 4.735 4.320 -0.000 0.000 0.267 293 K C 0.509 177.102 176.600 -0.012 0.000 0.990 293 K CA 0.497 56.772 56.287 -0.019 0.000 0.946 293 K CB 0.409 32.897 32.500 -0.020 0.000 0.937 293 K HN 0.916 nan 8.250 nan 0.000 0.491 294 R N 0.000 120.496 120.500 -0.007 0.000 2.786 294 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 294 R CA 0.000 56.100 56.100 0.000 0.000 0.921 294 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 294 R HN 0.000 nan 8.270 nan 0.000 0.535