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 1yb1_1_B DATA FIRST_RESID 25 DATA SEQUENCE RRKSVTGEIV LITGAGHGIG RLTAYEFAKL KSKLVLWDIN KHGLEETAAK DATA SEQUENCE CKGLGAKVHT FVVDCSNRED IYSSAKKVKA EIGDVSILVN NAGVVYTSDL DATA SEQUENCE FATQDPQIEK TFEVNVLAHF WTTKAFLPAM TKNNHGHIVT VASAXXHVSV DATA SEQUENCE PFLLAYCSSK FAAVGFHKTL TDELAALQIT GVKTTCLCPN FVNTGFIKNP DATA SEQUENCE STSLGPTLEP EEVVNRLMHG ILTEQKMIFI PSSIAFLTTL ERIL 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 25 R HA 0.000 nan 4.340 nan 0.000 0.208 25 R C 0.000 176.278 176.300 -0.037 0.000 0.893 25 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 25 R CB 0.000 30.312 30.300 0.020 0.000 0.687 26 R N 2.625 123.108 120.500 -0.028 0.000 2.460 26 R HA 0.278 4.618 4.340 0.000 0.000 0.303 26 R C -0.567 175.722 176.300 -0.019 0.000 0.968 26 R CA -0.622 55.452 56.100 -0.043 0.000 0.889 26 R CB 1.545 31.825 30.300 -0.034 0.000 1.123 26 R HN 0.027 nan 8.270 nan 0.000 0.455 27 K N 0.563 120.957 120.400 -0.011 0.000 2.168 27 K HA 0.240 4.560 4.320 0.000 0.000 0.258 27 K C -0.097 176.515 176.600 0.020 0.000 1.010 27 K CA -0.545 55.752 56.287 0.015 0.000 0.929 27 K CB 1.335 33.860 32.500 0.041 0.000 0.998 27 K HN 0.366 nan 8.250 nan 0.000 0.479 28 S N 0.602 116.321 115.700 0.030 0.000 2.586 28 S HA 0.196 4.666 4.470 0.000 0.000 0.274 28 S C 0.307 174.948 174.600 0.068 0.000 1.281 28 S CA -0.660 57.562 58.200 0.036 0.000 1.035 28 S CB 0.834 64.050 63.200 0.027 0.000 0.962 28 S HN 0.668 nan 8.310 nan 0.000 0.512 29 V N 1.611 121.574 119.914 0.081 0.000 2.988 29 V HA 0.398 4.518 4.120 0.000 0.000 0.356 29 V C 0.278 176.438 176.094 0.109 0.000 1.380 29 V CA -0.535 61.841 62.300 0.127 0.000 1.184 29 V CB -0.429 31.521 31.823 0.211 0.000 1.204 29 V HN 0.722 nan 8.190 nan 0.000 0.530 30 T N 2.487 117.085 114.554 0.074 0.000 2.853 30 T HA 0.462 4.812 4.350 0.000 0.000 0.298 30 T C 1.442 176.175 174.700 0.055 0.000 0.978 30 T CA 1.341 63.476 62.100 0.058 0.000 1.152 30 T CB 0.603 69.493 68.868 0.038 0.000 0.914 30 T HN 1.399 nan 8.240 nan 0.000 0.539 31 G N 3.051 111.883 108.800 0.053 0.000 2.189 31 G HA2 -0.226 3.734 3.960 0.000 0.000 0.267 31 G HA3 -0.226 3.734 3.960 0.000 0.000 0.267 31 G C 0.092 175.020 174.900 0.047 0.000 0.975 31 G CA -0.210 44.917 45.100 0.045 0.000 0.644 31 G HN 0.682 nan 8.290 nan 0.000 0.537 32 E N 0.071 120.307 120.200 0.060 0.000 2.384 32 E HA 0.309 4.660 4.350 0.000 0.000 0.266 32 E C 0.841 177.435 176.600 -0.010 0.000 1.012 32 E CA -0.218 56.213 56.400 0.051 0.000 0.901 32 E CB 0.840 30.585 29.700 0.075 0.000 0.967 32 E HN 0.442 nan 8.360 nan 0.000 0.435 33 I N 2.875 123.421 120.570 -0.040 0.000 2.363 33 I HA 0.018 4.188 4.170 0.000 0.000 0.292 33 I C -0.225 175.763 176.117 -0.215 0.000 1.075 33 I CA -0.338 60.903 61.300 -0.099 0.000 1.333 33 I CB 0.516 38.462 38.000 -0.090 0.000 1.415 33 I HN 0.002 nan 8.210 nan 0.000 0.502 34 V N 8.042 127.790 119.914 -0.277 0.000 2.357 34 V HA 0.342 4.462 4.120 0.000 0.000 0.284 34 V C -0.132 175.692 176.094 -0.450 0.000 1.018 34 V CA -0.590 61.432 62.300 -0.464 0.000 0.841 34 V CB 1.802 33.192 31.823 -0.722 0.000 0.991 34 V HN 0.509 nan 8.190 nan 0.000 0.437 35 L N 6.770 127.675 121.223 -0.529 0.000 2.272 35 L HA 0.659 4.999 4.340 0.000 0.000 0.289 35 L C -0.841 175.721 176.870 -0.514 0.000 1.032 35 L CA -0.252 54.242 54.840 -0.577 0.000 0.810 35 L CB 1.002 42.540 42.059 -0.868 0.000 1.205 35 L HN 0.559 nan 8.230 nan 0.000 0.422 36 I N 4.098 124.436 120.570 -0.387 0.000 2.389 36 I HA 0.308 4.479 4.170 0.000 0.000 0.288 36 I C 0.265 176.278 176.117 -0.175 0.000 0.999 36 I CA -0.513 60.620 61.300 -0.279 0.000 1.129 36 I CB 2.116 39.990 38.000 -0.210 0.000 1.288 36 I HN 0.568 nan 8.210 nan 0.000 0.444 37 T N 1.418 115.887 114.554 -0.142 0.000 2.913 37 T HA 0.520 4.870 4.350 0.000 0.000 0.287 37 T C 1.002 175.703 174.700 0.002 0.000 1.008 37 T CA 0.113 62.227 62.100 0.023 0.000 1.067 37 T CB 1.560 70.467 68.868 0.065 0.000 0.996 37 T HN 1.086 nan 8.240 nan 0.000 0.513 38 G N 0.905 109.746 108.800 0.068 0.000 2.221 38 G HA2 -0.093 3.868 3.960 0.000 0.000 0.265 38 G HA3 -0.093 3.868 3.960 0.000 0.000 0.265 38 G C 0.774 175.568 174.900 -0.176 0.000 1.041 38 G CA 0.049 45.143 45.100 -0.011 0.000 0.807 38 G HN 1.542 nan 8.290 nan 0.000 0.502 39 A N -0.446 122.340 122.820 -0.057 0.000 2.238 39 A HA 0.542 4.862 4.320 0.000 0.000 0.208 39 A C 2.306 179.843 177.584 -0.078 0.000 1.177 39 A CA 1.726 53.704 52.037 -0.098 0.000 0.804 39 A CB -0.085 18.892 19.000 -0.037 0.000 0.823 39 A HN 1.467 nan 8.150 nan 0.000 0.482 40 G N -0.676 108.129 108.800 0.009 0.000 2.985 40 G HA2 0.354 4.314 3.960 0.000 0.000 0.209 40 G HA3 0.354 4.314 3.960 0.000 0.000 0.209 40 G C 0.338 175.326 174.900 0.147 0.000 1.165 40 G CA 0.717 45.875 45.100 0.096 0.000 0.776 40 G HN 0.898 nan 8.290 nan 0.000 0.541 41 H N -4.991 114.075 119.070 -0.007 0.000 2.981 41 H HA 0.587 5.143 4.556 0.000 0.000 0.327 41 H C 0.742 176.056 175.328 -0.023 0.000 1.342 41 H CA -0.624 55.421 56.048 -0.004 0.000 1.123 41 H CB 0.677 30.447 29.762 0.013 0.000 1.851 41 H HN 0.608 nan 8.280 nan 0.000 0.531 42 G N 0.442 109.267 108.800 0.040 0.000 2.582 42 G HA2 -0.387 3.573 3.960 0.000 0.000 0.288 42 G HA3 -0.387 3.573 3.960 0.000 0.000 0.288 42 G C 0.737 175.580 174.900 -0.095 0.000 1.247 42 G CA 0.823 45.927 45.100 0.007 0.000 0.972 42 G HN 0.748 nan 8.290 nan 0.000 0.557 43 I N 2.334 122.852 120.570 -0.088 0.000 2.264 43 I HA -0.006 4.164 4.170 0.000 0.000 0.248 43 I C 3.066 179.099 176.117 -0.140 0.000 1.111 43 I CA 2.547 63.795 61.300 -0.088 0.000 1.382 43 I CB -0.944 37.024 38.000 -0.053 0.000 1.060 43 I HN 0.724 nan 8.210 nan 0.000 0.418 44 G N -0.075 108.598 108.800 -0.211 0.000 2.421 44 G HA2 -0.300 3.660 3.960 0.000 0.000 0.216 44 G HA3 -0.300 3.660 3.960 0.000 0.000 0.216 44 G C 1.832 176.589 174.900 -0.239 0.000 1.171 44 G CA 0.905 45.875 45.100 -0.217 0.000 0.775 44 G HN 0.347 nan 8.290 nan 0.000 0.543 45 R N 0.099 120.421 120.500 -0.297 0.000 2.083 45 R HA 0.027 4.367 4.340 0.000 0.000 0.237 45 R C 2.527 178.420 176.300 -0.679 0.000 1.137 45 R CA 1.325 57.159 56.100 -0.444 0.000 0.951 45 R CB -0.449 29.655 30.300 -0.327 0.000 0.851 45 R HN 0.386 nan 8.270 nan 0.000 0.434 46 L N 0.123 121.121 121.223 -0.375 0.000 2.083 46 L HA -0.126 4.214 4.340 0.000 0.000 0.209 46 L C 2.393 179.184 176.870 -0.131 0.000 1.083 46 L CA 1.612 56.325 54.840 -0.212 0.000 0.752 46 L CB -0.500 41.528 42.059 -0.051 0.000 0.899 46 L HN 0.324 nan 8.230 nan 0.000 0.433 47 T N -0.082 114.404 114.554 -0.113 0.000 2.821 47 T HA -0.122 4.228 4.350 0.000 0.000 0.267 47 T C 2.061 176.822 174.700 0.103 0.000 1.046 47 T CA 1.196 63.298 62.100 0.003 0.000 1.139 47 T CB -0.173 68.713 68.868 0.031 0.000 0.871 47 T HN 0.437 nan 8.240 nan 0.000 0.454 48 A N 0.909 123.706 122.820 -0.039 0.000 1.908 48 A HA -0.121 4.199 4.320 0.000 0.000 0.218 48 A C 2.032 179.696 177.584 0.134 0.000 1.181 48 A CA 1.462 53.506 52.037 0.012 0.000 0.627 48 A CB -1.005 17.920 19.000 -0.125 0.000 0.818 48 A HN 0.509 nan 8.150 nan 0.000 0.445 49 Y N 0.504 120.837 120.300 0.055 0.000 2.181 49 Y HA -0.142 4.409 4.550 0.000 0.000 0.288 49 Y C 2.522 178.432 175.900 0.016 0.000 1.146 49 Y CA 1.017 59.135 58.100 0.029 0.000 1.164 49 Y CB -0.740 37.725 38.460 0.009 0.000 0.982 49 Y HN 0.331 nan 8.280 nan 0.000 0.515 50 E N -0.617 119.665 120.200 0.137 0.000 2.072 50 E HA -0.152 4.198 4.350 0.000 0.000 0.191 50 E C 2.187 178.744 176.600 -0.073 0.000 0.985 50 E CA 0.956 57.346 56.400 -0.018 0.000 0.801 50 E CB -0.765 28.854 29.700 -0.136 0.000 0.750 50 E HN 0.428 nan 8.360 nan 0.000 0.452 51 F N 1.272 121.226 119.950 0.008 0.000 2.216 51 F HA -0.112 4.415 4.527 0.000 0.000 0.300 51 F C 2.405 178.213 175.800 0.012 0.000 1.085 51 F CA 0.952 58.948 58.000 -0.007 0.000 1.326 51 F CB -0.552 38.425 39.000 -0.037 0.000 1.027 51 F HN -0.006 nan 8.300 nan 0.000 0.497 52 A N 0.162 123.106 122.820 0.206 0.000 1.902 52 A HA -0.232 4.089 4.320 0.000 0.000 0.217 52 A C 2.202 179.834 177.584 0.081 0.000 1.181 52 A CA 1.792 53.911 52.037 0.136 0.000 0.623 52 A CB -0.613 18.476 19.000 0.148 0.000 0.818 52 A HN 0.341 nan 8.150 nan 0.000 0.443 53 K N -0.402 120.034 120.400 0.059 0.000 2.209 53 K HA 0.031 4.352 4.320 0.000 0.000 0.204 53 K C 1.284 177.894 176.600 0.015 0.000 1.048 53 K CA 1.079 57.379 56.287 0.022 0.000 0.940 53 K CB -0.269 32.233 32.500 0.003 0.000 0.729 53 K HN 0.477 nan 8.250 nan 0.000 0.451 54 L N 0.594 121.829 121.223 0.020 0.000 2.591 54 L HA 0.074 4.415 4.340 0.000 0.000 0.228 54 L C -0.244 176.658 176.870 0.054 0.000 1.133 54 L CA -0.070 54.781 54.840 0.019 0.000 0.880 54 L CB -0.003 42.046 42.059 -0.017 0.000 1.033 54 L HN 0.064 nan 8.230 nan 0.000 0.450 55 K N -0.962 119.477 120.400 0.064 0.000 3.251 55 K HA -0.114 4.206 4.320 0.000 0.000 0.282 55 K C 0.100 176.745 176.600 0.075 0.000 1.201 55 K CA 0.330 56.653 56.287 0.059 0.000 0.827 55 K CB -2.613 29.910 32.500 0.039 0.000 1.286 55 K HN 0.230 nan 8.250 nan 0.000 0.503 56 S N 0.692 116.459 115.700 0.112 0.000 2.593 56 S HA 0.252 4.722 4.470 0.000 0.000 0.269 56 S C 0.509 175.146 174.600 0.061 0.000 1.334 56 S CA -0.566 57.695 58.200 0.102 0.000 1.015 56 S CB 0.933 64.229 63.200 0.160 0.000 0.912 56 S HN 0.131 nan 8.310 nan 0.000 0.541 57 K N 1.834 122.255 120.400 0.035 0.000 2.267 57 K HA 0.331 4.652 4.320 0.000 0.000 0.282 57 K C -0.878 175.730 176.600 0.013 0.000 1.078 57 K CA -0.099 56.212 56.287 0.041 0.000 0.903 57 K CB 0.435 32.968 32.500 0.056 0.000 1.111 57 K HN 0.411 nan 8.250 nan 0.000 0.475 58 L N 3.399 124.639 121.223 0.027 0.000 2.312 58 L HA 0.333 4.674 4.340 0.000 0.000 0.281 58 L C -0.393 176.514 176.870 0.060 0.000 1.070 58 L CA -0.968 53.869 54.840 -0.005 0.000 0.805 58 L CB 1.417 43.482 42.059 0.010 0.000 1.174 58 L HN 0.271 nan 8.230 nan 0.000 0.434 59 V N 5.355 125.269 119.914 -0.000 0.000 2.378 59 V HA 0.403 4.523 4.120 0.000 0.000 0.288 59 V C -0.085 176.045 176.094 0.060 0.000 1.016 59 V CA -0.432 61.934 62.300 0.110 0.000 0.840 59 V CB 1.606 33.437 31.823 0.013 0.000 0.994 59 V HN 0.499 nan 8.190 nan 0.000 0.431 60 L N 4.361 125.727 121.223 0.238 0.000 2.296 60 L HA 0.590 4.930 4.340 0.000 0.000 0.286 60 L C -1.095 176.081 176.870 0.510 0.000 1.023 60 L CA -0.332 54.638 54.840 0.217 0.000 0.812 60 L CB 1.761 43.899 42.059 0.131 0.000 1.223 60 L HN 0.511 nan 8.230 nan 0.000 0.421 61 W N 2.537 123.886 121.300 0.082 0.000 2.632 61 W HA 0.600 5.260 4.660 -0.000 0.000 0.328 61 W C -0.245 176.316 176.519 0.069 0.000 1.044 61 W CA -0.735 56.675 57.345 0.108 0.000 1.225 61 W CB 1.571 31.079 29.460 0.080 0.000 1.396 61 W HN 0.386 nan 8.180 nan 0.000 0.499 62 D N 1.814 122.368 120.400 0.256 0.000 2.685 62 D HA 0.090 4.730 4.640 0.000 0.000 0.236 62 D C -0.018 176.348 176.300 0.110 0.000 1.233 62 D CA -0.507 53.599 54.000 0.177 0.000 0.760 62 D CB 2.235 43.133 40.800 0.163 0.000 1.410 62 D HN 0.428 nan 8.370 nan 0.000 0.439 63 I N 1.576 122.202 120.570 0.095 0.000 2.830 63 I HA -0.047 4.123 4.170 0.000 0.000 0.263 63 I C 0.496 176.641 176.117 0.046 0.000 1.230 63 I CA 0.604 61.934 61.300 0.050 0.000 1.480 63 I CB 0.023 38.044 38.000 0.036 0.000 1.095 63 I HN 0.159 nan 8.210 nan 0.000 0.455 64 N N 1.389 120.132 118.700 0.071 0.000 2.444 64 N HA 0.030 4.770 4.740 0.000 0.000 0.262 64 N C 0.635 176.195 175.510 0.083 0.000 0.974 64 N CA -0.060 53.032 53.050 0.071 0.000 0.933 64 N CB 1.469 40.005 38.487 0.081 0.000 1.137 64 N HN 0.154 nan 8.380 nan 0.000 0.498 65 K N 2.449 122.892 120.400 0.072 0.000 2.097 65 K HA -0.173 4.147 4.320 0.000 0.000 0.206 65 K C 1.635 178.284 176.600 0.082 0.000 1.049 65 K CA 1.088 57.413 56.287 0.063 0.000 0.933 65 K CB -0.061 32.466 32.500 0.045 0.000 0.717 65 K HN 0.573 nan 8.250 nan 0.000 0.442 66 H N -0.438 118.645 119.070 0.022 0.000 2.333 66 H HA -0.028 4.528 4.556 0.000 0.000 0.302 66 H C 1.896 177.247 175.328 0.039 0.000 1.075 66 H CA 1.778 57.841 56.048 0.024 0.000 1.348 66 H CB -0.119 29.654 29.762 0.019 0.000 1.393 66 H HN 0.353 nan 8.280 nan 0.000 0.509 67 G N 1.638 110.558 108.800 0.200 0.000 2.476 67 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 67 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 67 G C 1.836 176.782 174.900 0.077 0.000 1.164 67 G CA 0.902 46.091 45.100 0.148 0.000 0.768 67 G HN 0.367 nan 8.290 nan 0.000 0.560 68 L N 0.876 122.142 121.223 0.072 0.000 1.989 68 L HA -0.080 4.260 4.340 0.000 0.000 0.211 68 L C 3.045 179.923 176.870 0.013 0.000 1.071 68 L CA 2.509 57.381 54.840 0.053 0.000 0.749 68 L CB -0.939 41.160 42.059 0.067 0.000 0.890 68 L HN 0.265 nan 8.230 nan 0.000 0.431 69 E N -1.346 118.833 120.200 -0.034 0.000 2.110 69 E HA -0.227 4.123 4.350 0.000 0.000 0.193 69 E C 2.190 178.739 176.600 -0.085 0.000 0.988 69 E CA 0.964 57.318 56.400 -0.075 0.000 0.804 69 E CB -0.612 29.015 29.700 -0.122 0.000 0.745 69 E HN 0.713 nan 8.360 nan 0.000 0.458 70 E N 0.139 120.269 120.200 -0.117 0.000 2.058 70 E HA -0.231 4.119 4.350 0.000 0.000 0.194 70 E C 2.318 178.959 176.600 0.068 0.000 0.997 70 E CA 1.923 58.292 56.400 -0.052 0.000 0.801 70 E CB -1.052 28.633 29.700 -0.025 0.000 0.746 70 E HN 0.652 nan 8.360 nan 0.000 0.450 71 T N 0.301 114.911 114.554 0.094 0.000 2.708 71 T HA -0.080 4.270 4.350 0.000 0.000 0.266 71 T C 2.070 176.878 174.700 0.181 0.000 1.037 71 T CA 1.730 63.932 62.100 0.171 0.000 1.146 71 T CB -0.759 68.119 68.868 0.018 0.000 0.865 71 T HN 0.522 nan 8.240 nan 0.000 0.435 72 A N 1.588 124.454 122.820 0.077 0.000 1.883 72 A HA 0.065 4.385 4.320 0.000 0.000 0.217 72 A C 2.674 180.278 177.584 0.033 0.000 1.186 72 A CA 2.040 54.104 52.037 0.045 0.000 0.624 72 A CB -1.234 17.767 19.000 0.001 0.000 0.822 72 A HN 0.519 nan 8.150 nan 0.000 0.444 73 A N -0.580 122.249 122.820 0.014 0.000 1.908 73 A HA -0.208 4.112 4.320 0.000 0.000 0.218 73 A C 2.186 179.765 177.584 -0.008 0.000 1.181 73 A CA 2.049 54.080 52.037 -0.010 0.000 0.627 73 A CB -0.455 18.529 19.000 -0.028 0.000 0.818 73 A HN 0.518 nan 8.150 nan 0.000 0.445 74 K N -0.725 119.683 120.400 0.013 0.000 2.103 74 K HA -0.115 4.205 4.320 0.000 0.000 0.204 74 K C 2.042 178.616 176.600 -0.044 0.000 1.052 74 K CA 1.370 57.610 56.287 -0.078 0.000 0.945 74 K CB -0.362 31.987 32.500 -0.252 0.000 0.722 74 K HN 0.566 nan 8.250 nan 0.000 0.443 75 C N 1.276 120.636 119.300 0.100 0.000 2.413 75 C HA -0.063 4.397 4.460 0.000 0.000 0.277 75 C C 2.418 177.427 174.990 0.032 0.000 1.265 75 C CA 0.777 59.861 59.018 0.109 0.000 1.752 75 C CB -0.533 27.293 27.740 0.144 0.000 1.998 75 C HN 0.479 nan 8.230 nan 0.000 0.489 76 K N 0.481 120.885 120.400 0.006 0.000 2.057 76 K HA -0.063 4.257 4.320 0.000 0.000 0.206 76 K C 2.298 178.884 176.600 -0.023 0.000 1.050 76 K CA 1.567 57.844 56.287 -0.017 0.000 0.935 76 K CB -0.591 31.890 32.500 -0.031 0.000 0.715 76 K HN 0.575 nan 8.250 nan 0.000 0.439 77 G N 1.588 110.368 108.800 -0.034 0.000 2.450 77 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 77 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 77 G C 1.367 176.240 174.900 -0.046 0.000 1.130 77 G CA 0.614 45.686 45.100 -0.046 0.000 0.760 77 G HN 0.138 nan 8.290 nan 0.000 0.557 78 L N 0.020 121.217 121.223 -0.043 0.000 2.599 78 L HA 0.288 4.628 4.340 0.000 0.000 0.230 78 L C 1.973 178.837 176.870 -0.010 0.000 1.141 78 L CA 0.521 55.342 54.840 -0.033 0.000 0.877 78 L CB 0.184 42.227 42.059 -0.028 0.000 1.009 78 L HN 0.382 nan 8.230 nan 0.000 0.447 79 G N -0.455 108.340 108.800 -0.008 0.000 2.163 79 G HA2 -0.158 3.802 3.960 0.000 0.000 0.213 79 G HA3 -0.158 3.802 3.960 0.000 0.000 0.213 79 G C 0.182 175.084 174.900 0.005 0.000 0.991 79 G CA -0.168 44.930 45.100 -0.003 0.000 0.653 79 G HN 0.431 nan 8.290 nan 0.000 0.518 80 A N 0.214 123.041 122.820 0.011 0.000 2.312 80 A HA 0.756 5.076 4.320 0.000 0.000 0.328 80 A C 0.423 178.005 177.584 -0.003 0.000 1.158 80 A CA -0.444 51.604 52.037 0.019 0.000 0.821 80 A CB 0.711 19.737 19.000 0.044 0.000 1.170 80 A HN 0.300 nan 8.150 nan 0.000 0.490 81 K N 0.723 121.122 120.400 -0.003 0.000 2.368 81 K HA 0.446 4.766 4.320 0.000 0.000 0.282 81 K C -1.036 175.530 176.600 -0.056 0.000 1.035 81 K CA 0.021 56.285 56.287 -0.038 0.000 0.973 81 K CB 0.858 33.364 32.500 0.010 0.000 0.957 81 K HN 0.373 nan 8.250 nan 0.000 0.474 82 V N 3.097 122.903 119.914 -0.181 0.000 2.808 82 V HA 0.268 4.388 4.120 0.000 0.000 0.308 82 V C -1.137 174.739 176.094 -0.362 0.000 1.099 82 V CA -1.037 61.176 62.300 -0.144 0.000 0.920 82 V CB 1.788 33.571 31.823 -0.067 0.000 1.014 82 V HN 0.793 nan 8.190 nan 0.000 0.425 83 H N 0.920 120.019 119.070 0.048 0.000 2.717 83 H HA 0.768 5.325 4.556 0.000 0.000 0.366 83 H C -0.139 175.211 175.328 0.036 0.000 1.132 83 H CA -0.443 55.616 56.048 0.019 0.000 1.180 83 H CB 2.197 32.022 29.762 0.105 0.000 1.678 83 H HN 0.806 nan 8.280 nan 0.000 0.537 84 T N -0.191 114.329 114.554 -0.056 0.000 2.893 84 T HA 0.736 5.086 4.350 0.000 0.000 0.291 84 T C -1.005 173.466 174.700 -0.382 0.000 1.028 84 T CA -0.853 61.232 62.100 -0.025 0.000 0.995 84 T CB 1.168 70.023 68.868 -0.022 0.000 1.051 84 T HN 0.324 nan 8.240 nan 0.000 0.470 85 F N 0.410 120.439 119.950 0.131 0.000 2.573 85 F HA 0.502 5.029 4.527 0.000 0.000 0.316 85 F C -0.433 175.290 175.800 -0.127 0.000 1.148 85 F CA -1.263 56.711 58.000 -0.043 0.000 0.940 85 F CB 2.262 41.140 39.000 -0.203 0.000 1.214 85 F HN 0.415 nan 8.300 nan 0.000 0.448 86 V N 4.562 124.490 119.914 0.022 0.000 2.427 86 V HA 0.466 4.587 4.120 0.000 0.000 0.268 86 V C -0.355 175.677 176.094 -0.103 0.000 1.046 86 V CA -0.322 61.968 62.300 -0.016 0.000 0.970 86 V CB 0.928 32.747 31.823 -0.007 0.000 1.001 86 V HN 0.527 nan 8.190 nan 0.000 0.476 87 V N 3.847 123.683 119.914 -0.130 0.000 2.733 87 V HA 0.355 4.475 4.120 0.000 0.000 0.306 87 V C -0.621 175.428 176.094 -0.074 0.000 1.084 87 V CA -0.818 61.348 62.300 -0.224 0.000 0.905 87 V CB 2.271 33.752 31.823 -0.569 0.000 1.010 87 V HN 0.832 nan 8.190 nan 0.000 0.424 88 D N 2.728 123.090 120.400 -0.063 0.000 2.393 88 D HA 0.186 4.826 4.640 0.000 0.000 0.232 88 D C 0.837 177.151 176.300 0.023 0.000 1.192 88 D CA -0.145 53.850 54.000 -0.008 0.000 0.882 88 D CB 1.181 41.972 40.800 -0.016 0.000 1.038 88 D HN 0.580 nan 8.370 nan 0.000 0.499 89 C N 2.256 121.604 119.300 0.079 0.000 2.511 89 C HA -0.046 4.415 4.460 0.000 0.000 0.277 89 C C 2.373 177.446 174.990 0.139 0.000 1.451 89 C CA 0.784 59.886 59.018 0.141 0.000 1.735 89 C CB -1.641 26.209 27.740 0.184 0.000 1.704 89 C HN 0.719 nan 8.230 nan 0.000 0.571 90 S N 0.139 115.894 115.700 0.092 0.000 2.562 90 S HA -0.025 4.445 4.470 0.000 0.000 0.221 90 S C 0.453 175.110 174.600 0.095 0.000 0.975 90 S CA 0.439 58.697 58.200 0.098 0.000 0.918 90 S CB -0.323 62.912 63.200 0.058 0.000 0.772 90 S HN 0.650 nan 8.310 nan 0.000 0.531 91 N N 1.607 120.337 118.700 0.050 0.000 2.518 91 N HA 0.269 5.009 4.740 0.000 0.000 0.254 91 N C 0.702 176.145 175.510 -0.113 0.000 0.979 91 N CA -0.445 52.589 53.050 -0.026 0.000 0.930 91 N CB 1.363 39.825 38.487 -0.042 0.000 1.152 91 N HN 0.382 nan 8.380 nan 0.000 0.505 92 R N 2.060 122.397 120.500 -0.271 0.000 2.096 92 R HA -0.170 4.170 4.340 0.000 0.000 0.240 92 R C 1.072 177.008 176.300 -0.607 0.000 1.139 92 R CA 2.096 57.757 56.100 -0.731 0.000 0.952 92 R CB 0.115 29.630 30.300 -1.308 0.000 0.854 92 R HN 0.421 nan 8.270 nan 0.000 0.436 93 E N 0.323 120.322 120.200 -0.336 0.000 2.085 93 E HA -0.201 4.149 4.350 0.000 0.000 0.194 93 E C 1.620 178.155 176.600 -0.108 0.000 0.994 93 E CA 1.504 57.812 56.400 -0.153 0.000 0.801 93 E CB -0.635 29.009 29.700 -0.094 0.000 0.743 93 E HN 0.553 nan 8.360 nan 0.000 0.453 94 D N -0.062 120.261 120.400 -0.128 0.000 2.144 94 D HA -0.060 4.580 4.640 0.000 0.000 0.199 94 D C 1.850 178.052 176.300 -0.164 0.000 0.984 94 D CA 0.873 54.797 54.000 -0.126 0.000 0.834 94 D CB -0.278 40.450 40.800 -0.121 0.000 0.955 94 D HN 0.322 nan 8.370 nan 0.000 0.465 95 I N -0.245 120.242 120.570 -0.139 0.000 2.179 95 I HA -0.309 3.861 4.170 0.000 0.000 0.242 95 I C 2.007 178.183 176.117 0.098 0.000 1.088 95 I CA 0.862 62.149 61.300 -0.020 0.000 1.357 95 I CB -0.283 37.776 38.000 0.100 0.000 1.051 95 I HN 0.064 nan 8.210 nan 0.000 0.409 96 Y N 0.684 120.975 120.300 -0.014 0.000 2.200 96 Y HA -0.182 4.368 4.550 0.000 0.000 0.290 96 Y C 2.960 178.825 175.900 -0.057 0.000 1.137 96 Y CA 0.769 58.840 58.100 -0.048 0.000 1.163 96 Y CB -1.155 37.253 38.460 -0.087 0.000 0.988 96 Y HN 0.100 nan 8.280 nan 0.000 0.518 97 S N -0.500 115.249 115.700 0.082 0.000 2.356 97 S HA -0.176 4.294 4.470 0.000 0.000 0.223 97 S C 2.292 176.883 174.600 -0.016 0.000 1.032 97 S CA 1.552 59.761 58.200 0.015 0.000 1.005 97 S CB -0.409 62.780 63.200 -0.018 0.000 0.867 97 S HN 0.430 nan 8.310 nan 0.000 0.449 98 S N 1.731 117.370 115.700 -0.100 0.000 2.368 98 S HA -0.014 4.456 4.470 0.000 0.000 0.224 98 S C 2.256 176.864 174.600 0.013 0.000 1.029 98 S CA 0.902 58.969 58.200 -0.221 0.000 0.988 98 S CB -0.524 62.232 63.200 -0.740 0.000 0.838 98 S HN 0.596 nan 8.310 nan 0.000 0.462 99 A N 1.915 124.885 122.820 0.250 0.000 1.908 99 A HA -0.173 4.147 4.320 0.000 0.000 0.218 99 A C 2.038 179.687 177.584 0.107 0.000 1.181 99 A CA 1.876 54.078 52.037 0.275 0.000 0.627 99 A CB -0.550 18.409 19.000 -0.068 0.000 0.818 99 A HN 0.481 nan 8.150 nan 0.000 0.445 100 K N -0.052 120.375 120.400 0.045 0.000 2.057 100 K HA -0.182 4.138 4.320 0.000 0.000 0.207 100 K C 1.962 178.587 176.600 0.042 0.000 1.049 100 K CA 1.738 58.039 56.287 0.024 0.000 0.931 100 K CB -0.172 32.332 32.500 0.007 0.000 0.714 100 K HN 0.484 nan 8.250 nan 0.000 0.440 101 K N 0.161 120.584 120.400 0.037 0.000 2.057 101 K HA -0.091 4.229 4.320 0.000 0.000 0.206 101 K C 2.035 178.676 176.600 0.069 0.000 1.050 101 K CA 1.345 57.677 56.287 0.074 0.000 0.935 101 K CB -0.048 32.539 32.500 0.144 0.000 0.715 101 K HN -0.031 nan 8.250 nan 0.000 0.439 102 V N 2.012 121.913 119.914 -0.022 0.000 2.287 102 V HA -0.287 3.833 4.120 0.000 0.000 0.248 102 V C 2.029 178.171 176.094 0.081 0.000 1.053 102 V CA 1.801 64.111 62.300 0.017 0.000 1.027 102 V CB -0.405 31.445 31.823 0.044 0.000 0.646 102 V HN 0.296 nan 8.190 nan 0.000 0.447 103 K N 0.275 120.741 120.400 0.111 0.000 2.057 103 K HA -0.132 4.188 4.320 0.000 0.000 0.207 103 K C 2.257 178.891 176.600 0.056 0.000 1.049 103 K CA 1.591 57.932 56.287 0.091 0.000 0.931 103 K CB -0.416 32.133 32.500 0.082 0.000 0.714 103 K HN 0.489 nan 8.250 nan 0.000 0.440 104 A N 1.232 124.084 122.820 0.054 0.000 1.930 104 A HA -0.133 4.187 4.320 0.000 0.000 0.215 104 A C 1.731 179.339 177.584 0.041 0.000 1.176 104 A CA 1.277 53.340 52.037 0.044 0.000 0.632 104 A CB -0.135 18.892 19.000 0.045 0.000 0.819 104 A HN 0.259 nan 8.150 nan 0.000 0.445 105 E N -1.252 118.979 120.200 0.052 0.000 2.307 105 E HA 0.192 4.543 4.350 0.000 0.000 0.195 105 E C 1.338 177.916 176.600 -0.036 0.000 0.975 105 E CA 0.598 57.015 56.400 0.028 0.000 0.878 105 E CB 0.192 29.937 29.700 0.076 0.000 0.845 105 E HN 0.664 nan 8.360 nan 0.000 0.488 106 I N -1.070 119.484 120.570 -0.027 0.000 3.739 106 I HA 0.297 4.468 4.170 0.000 0.000 0.272 106 I C 1.071 177.183 176.117 -0.009 0.000 1.167 106 I CA 0.359 61.619 61.300 -0.066 0.000 1.386 106 I CB 1.117 39.069 38.000 -0.081 0.000 1.490 106 I HN 0.136 nan 8.210 nan 0.000 0.452 107 G N 0.613 109.421 108.800 0.013 0.000 2.278 107 G HA2 -0.052 3.908 3.960 0.000 0.000 0.265 107 G HA3 -0.052 3.908 3.960 0.000 0.000 0.265 107 G C -1.919 173.000 174.900 0.031 0.000 1.329 107 G CA -0.785 44.328 45.100 0.023 0.000 1.017 107 G HN -0.038 nan 8.290 nan 0.000 0.472 108 D N 0.948 121.366 120.400 0.030 0.000 2.313 108 D HA 0.457 5.097 4.640 0.000 0.000 0.239 108 D C 0.792 177.077 176.300 -0.024 0.000 1.142 108 D CA -0.109 53.916 54.000 0.041 0.000 0.847 108 D CB 1.702 42.535 40.800 0.056 0.000 1.082 108 D HN 0.349 nan 8.370 nan 0.000 0.480 109 V N 2.660 122.506 119.914 -0.113 0.000 2.644 109 V HA -0.066 4.055 4.120 0.000 0.000 0.305 109 V C 1.672 177.656 176.094 -0.183 0.000 1.053 109 V CA 0.824 62.950 62.300 -0.290 0.000 1.186 109 V CB 0.976 32.342 31.823 -0.761 0.000 0.895 109 V HN 0.701 nan 8.190 nan 0.000 0.490 110 S N 4.452 120.045 115.700 -0.177 0.000 2.514 110 S HA 0.356 4.827 4.470 0.000 0.000 0.223 110 S C 0.320 174.792 174.600 -0.214 0.000 1.046 110 S CA -0.136 57.964 58.200 -0.166 0.000 0.914 110 S CB 0.289 63.441 63.200 -0.079 0.000 0.807 110 S HN 0.491 nan 8.310 nan 0.000 0.497 111 I N 2.559 122.979 120.570 -0.250 0.000 2.439 111 I HA 0.464 4.634 4.170 0.000 0.000 0.285 111 I C -1.514 174.378 176.117 -0.375 0.000 1.021 111 I CA -0.881 60.254 61.300 -0.274 0.000 1.091 111 I CB 2.040 39.849 38.000 -0.318 0.000 1.242 111 I HN 0.139 nan 8.210 nan 0.000 0.439 112 L N 8.689 129.725 121.223 -0.311 0.000 2.280 112 L HA 0.532 4.872 4.340 0.000 0.000 0.287 112 L C -0.758 175.932 176.870 -0.300 0.000 1.023 112 L CA -0.299 54.331 54.840 -0.350 0.000 0.819 112 L CB 1.530 43.438 42.059 -0.251 0.000 1.212 112 L HN 0.322 nan 8.230 nan 0.000 0.420 113 V N 5.078 124.788 119.914 -0.341 0.000 2.293 113 V HA 0.339 4.459 4.120 0.000 0.000 0.275 113 V C 0.071 176.000 176.094 -0.276 0.000 1.021 113 V CA -0.533 61.601 62.300 -0.277 0.000 0.815 113 V CB 0.634 32.303 31.823 -0.257 0.000 1.025 113 V HN 0.770 nan 8.190 nan 0.000 0.448 114 N N 3.726 122.237 118.700 -0.315 0.000 2.508 114 N HA 0.142 4.882 4.740 0.000 0.000 0.253 114 N C 0.853 176.178 175.510 -0.308 0.000 1.145 114 N CA -0.154 52.618 53.050 -0.463 0.000 0.973 114 N CB 0.251 38.129 38.487 -1.014 0.000 1.305 114 N HN 0.722 nan 8.380 nan 0.000 0.506 115 N N 1.705 120.308 118.700 -0.162 0.000 2.297 115 N HA 0.134 4.874 4.740 0.000 0.000 0.208 115 N C -0.071 175.437 175.510 -0.003 0.000 1.176 115 N CA -0.235 52.771 53.050 -0.073 0.000 0.882 115 N CB 0.459 38.885 38.487 -0.102 0.000 1.134 115 N HN 0.407 nan 8.380 nan 0.000 0.489 116 A N 0.128 122.962 122.820 0.024 0.000 2.561 116 A HA 0.484 4.804 4.320 0.000 0.000 0.234 116 A C 0.610 178.252 177.584 0.098 0.000 1.055 116 A CA 0.701 52.790 52.037 0.085 0.000 0.756 116 A CB -0.390 18.680 19.000 0.115 0.000 0.986 116 A HN 0.380 nan 8.150 nan 0.000 0.505 117 G N -0.136 108.726 108.800 0.104 0.000 2.563 117 G HA2 0.540 4.500 3.960 0.000 0.000 0.302 117 G HA3 0.540 4.500 3.960 0.000 0.000 0.302 117 G C -0.576 174.325 174.900 0.002 0.000 1.301 117 G CA -0.370 44.771 45.100 0.069 0.000 0.965 117 G HN 1.254 nan 8.290 nan 0.000 0.480 118 V N 0.514 120.378 119.914 -0.083 0.000 2.872 118 V HA 0.387 4.508 4.120 0.000 0.000 0.307 118 V C -0.045 175.821 176.094 -0.381 0.000 1.072 118 V CA 0.147 62.296 62.300 -0.251 0.000 1.148 118 V CB 1.225 32.821 31.823 -0.378 0.000 0.954 118 V HN 0.473 nan 8.190 nan 0.000 0.490 119 V N 7.219 126.901 119.914 -0.388 0.000 2.448 119 V HA 0.446 4.567 4.120 0.000 0.000 0.295 119 V C -0.838 175.012 176.094 -0.408 0.000 1.025 119 V CA -0.650 61.444 62.300 -0.343 0.000 0.859 119 V CB 1.529 33.242 31.823 -0.184 0.000 0.988 119 V HN 0.802 nan 8.190 nan 0.000 0.431 120 Y N 1.617 121.834 120.300 -0.138 0.000 2.352 120 Y HA 0.518 5.068 4.550 0.000 0.000 0.326 120 Y C 0.965 176.799 175.900 -0.109 0.000 1.166 120 Y CA -0.529 57.424 58.100 -0.245 0.000 1.182 120 Y CB 1.460 39.707 38.460 -0.356 0.000 1.216 120 Y HN 0.515 nan 8.280 nan 0.000 0.474 121 T N 1.585 116.196 114.554 0.095 0.000 2.829 121 T HA 0.189 4.539 4.350 0.000 0.000 0.282 121 T C -0.011 174.852 174.700 0.272 0.000 0.990 121 T CA -0.761 61.434 62.100 0.158 0.000 1.028 121 T CB 0.985 69.939 68.868 0.144 0.000 0.951 121 T HN 0.670 nan 8.240 nan 0.000 0.460 122 S N 2.108 117.989 115.700 0.302 0.000 2.573 122 S HA -0.078 4.392 4.470 0.000 0.000 0.297 122 S C 1.395 176.152 174.600 0.261 0.000 1.280 122 S CA -0.351 58.030 58.200 0.301 0.000 1.061 122 S CB 0.169 63.547 63.200 0.297 0.000 0.812 122 S HN 0.814 nan 8.310 nan 0.000 0.500 123 D N 4.458 124.971 120.400 0.188 0.000 2.392 123 D HA -0.099 4.541 4.640 0.000 0.000 0.228 123 D C 1.474 177.725 176.300 -0.082 0.000 1.003 123 D CA 0.660 54.704 54.000 0.074 0.000 0.917 123 D CB -0.302 40.465 40.800 -0.054 0.000 0.890 123 D HN 0.623 nan 8.370 nan 0.000 0.532 124 L N -1.354 119.740 121.223 -0.215 0.000 2.362 124 L HA 0.012 4.352 4.340 0.000 0.000 0.219 124 L C 1.122 177.514 176.870 -0.796 0.000 1.134 124 L CA 0.791 55.282 54.840 -0.581 0.000 0.807 124 L CB -0.241 41.292 42.059 -0.877 0.000 0.927 124 L HN -0.013 nan 8.230 nan 0.000 0.447 125 F N -1.238 118.744 119.950 0.053 0.000 2.838 125 F HA 0.482 5.009 4.527 0.000 0.000 0.329 125 F C 0.466 176.301 175.800 0.058 0.000 1.116 125 F CA -0.338 57.691 58.000 0.047 0.000 1.155 125 F CB 0.582 39.607 39.000 0.042 0.000 1.106 125 F HN -0.123 nan 8.300 nan 0.000 0.538 126 A N 0.139 123.069 122.820 0.185 0.000 2.612 126 A HA 0.588 4.908 4.320 0.000 0.000 0.293 126 A C -0.188 177.481 177.584 0.141 0.000 1.075 126 A CA -0.629 51.505 52.037 0.161 0.000 0.680 126 A CB 0.352 19.459 19.000 0.179 0.000 1.279 126 A HN 0.042 nan 8.150 nan 0.000 0.411 127 T N -0.457 114.171 114.554 0.122 0.000 2.900 127 T HA 0.308 4.658 4.350 0.000 0.000 0.307 127 T C 0.821 175.639 174.700 0.197 0.000 1.065 127 T CA 0.302 62.472 62.100 0.117 0.000 1.105 127 T CB 0.689 69.609 68.868 0.087 0.000 0.979 127 T HN 0.633 nan 8.240 nan 0.000 0.544 128 Q N 0.689 120.601 119.800 0.186 0.000 2.062 128 Q HA -0.077 4.264 4.340 0.000 0.000 0.196 128 Q C 1.751 177.936 176.000 0.308 0.000 0.967 128 Q CA 1.269 57.257 55.803 0.309 0.000 0.832 128 Q CB -0.054 28.736 28.738 0.088 0.000 0.899 128 Q HN 0.703 nan 8.270 nan 0.000 0.442 129 D N 0.480 120.987 120.400 0.179 0.000 2.117 129 D HA -0.105 4.535 4.640 0.000 0.000 0.197 129 D C -0.983 175.413 176.300 0.160 0.000 0.987 129 D CA 1.038 55.131 54.000 0.156 0.000 0.829 129 D CB -1.447 39.411 40.800 0.097 0.000 0.961 129 D HN 0.227 nan 8.370 nan 0.000 0.460 130 P HA -0.083 nan 4.420 nan 0.000 0.220 130 P C 1.251 178.631 177.300 0.133 0.000 1.148 130 P CA 1.207 64.378 63.100 0.118 0.000 0.803 130 P CB -0.003 31.753 31.700 0.092 0.000 0.782 131 Q N -1.007 118.892 119.800 0.166 0.000 2.212 131 Q HA 0.015 4.355 4.340 0.000 0.000 0.199 131 Q C 2.172 178.314 176.000 0.235 0.000 0.950 131 Q CA 0.825 56.703 55.803 0.126 0.000 0.863 131 Q CB -0.435 28.281 28.738 -0.037 0.000 0.944 131 Q HN 0.300 nan 8.270 nan 0.000 0.465 132 I N 1.320 122.086 120.570 0.327 0.000 2.163 132 I HA -0.294 3.876 4.170 0.000 0.000 0.243 132 I C 2.035 178.371 176.117 0.365 0.000 1.085 132 I CA 1.413 62.940 61.300 0.377 0.000 1.347 132 I CB -0.225 37.975 38.000 0.333 0.000 1.044 132 I HN 0.224 nan 8.210 nan 0.000 0.408 133 E N 0.382 120.737 120.200 0.258 0.000 2.058 133 E HA -0.260 4.090 4.350 0.000 0.000 0.194 133 E C 2.340 179.073 176.600 0.221 0.000 0.997 133 E CA 1.550 58.085 56.400 0.226 0.000 0.801 133 E CB -0.148 29.638 29.700 0.142 0.000 0.746 133 E HN 0.158 nan 8.360 nan 0.000 0.450 134 K N 0.378 120.872 120.400 0.156 0.000 2.152 134 K HA -0.154 4.166 4.320 0.000 0.000 0.206 134 K C 2.244 178.885 176.600 0.068 0.000 1.048 134 K CA 1.750 58.092 56.287 0.092 0.000 0.933 134 K CB -0.910 31.610 32.500 0.033 0.000 0.721 134 K HN 0.283 nan 8.250 nan 0.000 0.447 135 T N 0.245 114.862 114.554 0.105 0.000 2.684 135 T HA -0.084 4.267 4.350 0.000 0.000 0.267 135 T C 1.564 176.182 174.700 -0.137 0.000 1.036 135 T CA 2.100 64.204 62.100 0.006 0.000 1.148 135 T CB -0.448 68.490 68.868 0.116 0.000 0.863 135 T HN 0.445 nan 8.240 nan 0.000 0.436 136 F N 1.368 121.358 119.950 0.067 0.000 2.259 136 F HA 0.040 4.567 4.527 0.001 0.000 0.298 136 F C 2.469 178.267 175.800 -0.003 0.000 1.088 136 F CA 0.760 58.775 58.000 0.024 0.000 1.358 136 F CB -0.372 38.647 39.000 0.032 0.000 1.040 136 F HN 0.225 nan 8.300 nan 0.000 0.505 137 E N -0.122 120.180 120.200 0.170 0.000 2.051 137 E HA -0.167 4.184 4.350 0.000 0.000 0.192 137 E C 2.291 178.939 176.600 0.079 0.000 0.991 137 E CA 1.621 58.103 56.400 0.136 0.000 0.799 137 E CB -0.283 29.503 29.700 0.145 0.000 0.748 137 E HN 0.198 nan 8.360 nan 0.000 0.449 138 V N 1.502 121.438 119.914 0.037 0.000 2.379 138 V HA -0.118 4.002 4.120 0.000 0.000 0.243 138 V C 1.512 177.597 176.094 -0.016 0.000 1.035 138 V CA 1.340 63.658 62.300 0.030 0.000 1.035 138 V CB -0.307 31.523 31.823 0.011 0.000 0.673 138 V HN 0.190 nan 8.190 nan 0.000 0.457 139 N N -0.476 118.155 118.700 -0.115 0.000 2.446 139 N HA 0.005 4.745 4.740 0.000 0.000 0.179 139 N C 1.161 176.391 175.510 -0.468 0.000 1.054 139 N CA 0.839 53.760 53.050 -0.215 0.000 0.905 139 N CB 0.732 39.064 38.487 -0.259 0.000 0.973 139 N HN 0.393 nan 8.380 nan 0.000 0.448 140 V N -0.713 118.986 119.914 -0.358 0.000 3.442 140 V HA 0.148 4.268 4.120 0.000 0.000 0.205 140 V C 1.906 177.848 176.094 -0.254 0.000 1.320 140 V CA -0.026 62.053 62.300 -0.369 0.000 1.306 140 V CB -0.106 31.693 31.823 -0.039 0.000 1.267 140 V HN -0.030 nan 8.190 nan 0.000 0.538 141 L N 1.077 122.194 121.223 -0.177 0.000 2.131 141 L HA -0.084 4.256 4.340 0.000 0.000 0.210 141 L C 2.715 179.156 176.870 -0.716 0.000 1.092 141 L CA 1.587 56.168 54.840 -0.432 0.000 0.759 141 L CB -0.610 41.279 42.059 -0.283 0.000 0.903 141 L HN 0.436 nan 8.230 nan 0.000 0.435 142 A N -0.671 122.002 122.820 -0.245 0.000 1.978 142 A HA -0.254 4.067 4.320 0.000 0.000 0.220 142 A C 2.035 179.598 177.584 -0.036 0.000 1.170 142 A CA 1.603 53.618 52.037 -0.037 0.000 0.636 142 A CB -0.898 18.200 19.000 0.163 0.000 0.810 142 A HN 0.530 nan 8.150 nan 0.000 0.448 143 H N -2.616 116.240 119.070 -0.356 0.000 2.423 143 H HA -0.075 4.481 4.556 0.001 0.000 0.297 143 H C 1.867 176.893 175.328 -0.504 0.000 1.075 143 H CA 1.231 56.977 56.048 -0.504 0.000 1.342 143 H CB -0.155 29.030 29.762 -0.961 0.000 1.395 143 H HN 0.609 nan 8.280 nan 0.000 0.530 144 F N -0.098 119.543 119.950 -0.516 0.000 2.102 144 F HA -0.216 4.311 4.527 0.000 0.000 0.298 144 F C 2.111 177.911 175.800 0.001 0.000 1.105 144 F CA 1.032 58.867 58.000 -0.275 0.000 1.239 144 F CB -0.497 38.113 39.000 -0.651 0.000 0.991 144 F HN 0.194 nan 8.300 nan 0.000 0.474 145 W N 0.072 121.524 121.300 0.254 0.000 2.381 145 W HA -0.162 4.498 4.660 -0.000 0.000 0.301 145 W C 2.678 179.298 176.519 0.167 0.000 1.205 145 W CA 0.996 58.418 57.345 0.130 0.000 1.285 145 W CB -1.249 28.102 29.460 -0.182 0.000 1.133 145 W HN -0.032 nan 8.180 nan 0.000 0.521 146 T N -2.762 111.980 114.554 0.314 0.000 2.821 146 T HA -0.151 4.199 4.350 0.000 0.000 0.267 146 T C 1.521 176.367 174.700 0.243 0.000 1.046 146 T CA 1.782 64.039 62.100 0.262 0.000 1.139 146 T CB -1.012 67.987 68.868 0.218 0.000 0.871 146 T HN -0.032 nan 8.240 nan 0.000 0.454 147 T N 1.836 116.522 114.554 0.220 0.000 2.746 147 T HA -0.015 4.335 4.350 0.000 0.000 0.267 147 T C 1.978 176.791 174.700 0.188 0.000 1.039 147 T CA 1.284 63.512 62.100 0.213 0.000 1.142 147 T CB -0.246 68.778 68.868 0.261 0.000 0.866 147 T HN 0.478 nan 8.240 nan 0.000 0.444 148 K N 0.938 121.490 120.400 0.254 0.000 2.147 148 K HA 0.047 4.367 4.320 0.000 0.000 0.205 148 K C 2.592 179.242 176.600 0.083 0.000 1.049 148 K CA 1.081 57.502 56.287 0.222 0.000 0.936 148 K CB -0.198 32.529 32.500 0.377 0.000 0.722 148 K HN 0.282 nan 8.250 nan 0.000 0.446 149 A N 0.360 123.192 122.820 0.020 0.000 1.897 149 A HA -0.078 4.243 4.320 0.000 0.000 0.215 149 A C 1.598 178.914 177.584 -0.446 0.000 1.181 149 A CA 1.246 53.087 52.037 -0.326 0.000 0.620 149 A CB -0.260 18.372 19.000 -0.612 0.000 0.821 149 A HN 0.192 nan 8.150 nan 0.000 0.443 150 F N -1.929 118.058 119.950 0.061 0.000 2.694 150 F HA 0.226 4.753 4.527 0.000 0.000 0.292 150 F C 1.662 177.459 175.800 -0.005 0.000 1.121 150 F CA -0.129 57.871 58.000 -0.000 0.000 1.352 150 F CB -0.246 38.721 39.000 -0.056 0.000 1.107 150 F HN 0.182 nan 8.300 nan 0.000 0.597 151 L N 1.815 123.132 121.223 0.158 0.000 2.093 151 L HA 0.026 4.366 4.340 0.000 0.000 0.208 151 L C -0.851 176.054 176.870 0.057 0.000 1.085 151 L CA 1.996 56.890 54.840 0.089 0.000 0.755 151 L CB -1.690 40.408 42.059 0.066 0.000 0.904 151 L HN -0.123 nan 8.230 nan 0.000 0.435 152 P HA -0.208 nan 4.420 nan 0.000 0.215 152 P C 1.547 178.868 177.300 0.035 0.000 1.157 152 P CA 2.236 65.354 63.100 0.030 0.000 0.874 152 P CB -0.171 31.538 31.700 0.013 0.000 0.790 153 A N -1.368 121.483 122.820 0.052 0.000 1.930 153 A HA -0.167 4.154 4.320 0.000 0.000 0.217 153 A C 2.177 179.791 177.584 0.051 0.000 1.175 153 A CA 1.699 53.768 52.037 0.054 0.000 0.627 153 A CB -1.403 17.641 19.000 0.074 0.000 0.815 153 A HN 0.096 nan 8.150 nan 0.000 0.443 154 M N 0.053 119.683 119.600 0.050 0.000 2.108 154 M HA -0.165 4.315 4.480 0.000 0.000 0.261 154 M C 2.444 178.759 176.300 0.026 0.000 1.066 154 M CA 2.192 57.508 55.300 0.028 0.000 1.107 154 M CB -0.775 31.826 32.600 0.002 0.000 1.356 154 M HN 0.707 nan 8.290 nan 0.000 0.406 155 T N -1.616 112.950 114.554 0.020 0.000 2.812 155 T HA -0.083 4.267 4.350 0.000 0.000 0.264 155 T C 1.770 176.480 174.700 0.017 0.000 1.042 155 T CA 0.959 63.066 62.100 0.012 0.000 1.140 155 T CB -0.305 68.566 68.868 0.004 0.000 0.870 155 T HN 0.313 nan 8.240 nan 0.000 0.445 156 K N 1.205 121.618 120.400 0.021 0.000 2.044 156 K HA -0.096 4.224 4.320 0.000 0.000 0.210 156 K C 1.996 178.611 176.600 0.025 0.000 1.049 156 K CA 1.739 58.038 56.287 0.020 0.000 0.927 156 K CB -0.242 32.271 32.500 0.022 0.000 0.713 156 K HN 0.318 nan 8.250 nan 0.000 0.443 157 N N 0.850 119.574 118.700 0.039 0.000 2.467 157 N HA -0.091 4.649 4.740 0.000 0.000 0.184 157 N C -0.082 175.464 175.510 0.060 0.000 1.106 157 N CA 0.332 53.412 53.050 0.050 0.000 0.892 157 N CB -0.231 38.300 38.487 0.074 0.000 0.969 157 N HN 0.156 nan 8.380 nan 0.000 0.454 158 N N 0.786 119.516 118.700 0.051 0.000 2.714 158 N HA -0.284 4.456 4.740 0.000 0.000 0.252 158 N C -1.342 174.235 175.510 0.111 0.000 1.014 158 N CA 0.751 53.831 53.050 0.050 0.000 0.735 158 N CB -1.568 36.936 38.487 0.029 0.000 0.924 158 N HN 0.529 nan 8.380 nan 0.000 0.540 159 H N -1.403 117.660 119.070 -0.012 0.000 3.149 159 H HA 0.667 5.224 4.556 0.000 0.000 0.334 159 H C 0.117 175.442 175.328 -0.006 0.000 1.000 159 H CA 0.279 56.319 56.048 -0.012 0.000 1.415 159 H CB 0.878 30.636 29.762 -0.007 0.000 1.819 159 H HN 0.395 nan 8.280 nan 0.000 0.486 160 G N 2.368 110.940 108.800 -0.380 0.000 2.451 160 G HA2 0.366 4.326 3.960 0.000 0.000 0.292 160 G HA3 0.366 4.326 3.960 0.000 0.000 0.292 160 G C -2.152 172.637 174.900 -0.184 0.000 1.427 160 G CA -0.857 44.054 45.100 -0.314 0.000 0.792 160 G HN 0.756 nan 8.290 nan 0.000 0.498 161 H N -0.661 118.286 119.070 -0.204 0.000 3.149 161 H HA 0.509 5.065 4.556 0.000 0.000 0.334 161 H C -1.053 174.208 175.328 -0.112 0.000 1.000 161 H CA -0.731 55.236 56.048 -0.135 0.000 1.415 161 H CB 1.309 30.996 29.762 -0.126 0.000 1.819 161 H HN 0.405 nan 8.280 nan 0.000 0.486 162 I N 6.165 126.857 120.570 0.203 0.000 2.339 162 I HA 0.235 4.405 4.170 0.000 0.000 0.290 162 I C -0.530 175.655 176.117 0.113 0.000 0.994 162 I CA -0.941 60.412 61.300 0.089 0.000 1.191 162 I CB 1.681 39.727 38.000 0.077 0.000 1.343 162 I HN 0.263 nan 8.210 nan 0.000 0.458 163 V N 5.192 125.087 119.914 -0.032 0.000 2.334 163 V HA 0.247 4.367 4.120 0.000 0.000 0.281 163 V C 0.197 176.248 176.094 -0.072 0.000 1.016 163 V CA -0.479 61.779 62.300 -0.070 0.000 0.832 163 V CB 1.355 33.072 31.823 -0.177 0.000 0.999 163 V HN 0.694 nan 8.190 nan 0.000 0.439 164 T N 4.878 119.426 114.554 -0.010 0.000 2.794 164 T HA 0.299 4.650 4.350 0.000 0.000 0.304 164 T C 0.071 174.751 174.700 -0.033 0.000 0.973 164 T CA -0.180 61.938 62.100 0.029 0.000 0.972 164 T CB 0.767 69.743 68.868 0.180 0.000 0.952 164 T HN 0.353 nan 8.240 nan 0.000 0.509 165 V N 3.560 123.456 119.914 -0.031 0.000 2.339 165 V HA 0.433 4.553 4.120 0.000 0.000 0.261 165 V C 0.927 177.017 176.094 -0.006 0.000 1.058 165 V CA -0.432 61.841 62.300 -0.044 0.000 0.897 165 V CB 0.312 32.101 31.823 -0.058 0.000 1.052 165 V HN 1.015 nan 8.190 nan 0.000 0.480 166 A N 3.593 126.377 122.820 -0.060 0.000 2.574 166 A HA 0.523 4.843 4.320 0.000 0.000 0.283 166 A C 0.730 178.240 177.584 -0.123 0.000 1.270 166 A CA -0.126 51.855 52.037 -0.093 0.000 0.945 166 A CB 0.266 19.188 19.000 -0.130 0.000 1.127 166 A HN 0.593 nan 8.150 nan 0.000 0.522 167 S N 0.011 115.667 115.700 -0.073 0.000 2.473 167 S HA 0.791 5.262 4.470 0.000 0.000 0.307 167 S C 0.000 174.634 174.600 0.056 0.000 1.094 167 S CA 0.000 58.187 58.200 -0.022 0.000 1.070 167 S CB 1.618 64.797 63.200 -0.035 0.000 1.019 167 S HN 0.822 nan 8.310 nan 0.000 0.480 172 V N 2.239 122.168 119.914 0.025 0.000 2.709 172 V HA 0.324 4.444 4.120 0.000 0.000 0.308 172 V C 0.128 176.186 176.094 -0.061 0.000 1.062 172 V CA -0.827 61.436 62.300 -0.061 0.000 0.901 172 V CB 1.916 33.598 31.823 -0.235 0.000 1.003 172 V HN 0.892 nan 8.190 nan 0.000 0.425 173 S N 3.035 118.710 115.700 -0.042 0.000 2.593 173 S HA 0.275 4.746 4.470 0.000 0.000 0.269 173 S C 1.232 175.719 174.600 -0.189 0.000 1.334 173 S CA -0.377 57.766 58.200 -0.096 0.000 1.015 173 S CB 1.385 64.551 63.200 -0.057 0.000 0.912 173 S HN 0.454 nan 8.310 nan 0.000 0.541 174 V N 2.201 121.981 119.914 -0.224 0.000 2.317 174 V HA -0.129 3.991 4.120 0.000 0.000 0.251 174 V C -0.519 175.383 176.094 -0.321 0.000 1.065 174 V CA 2.100 64.245 62.300 -0.259 0.000 1.049 174 V CB -2.092 29.587 31.823 -0.240 0.000 0.651 174 V HN 0.769 nan 8.190 nan 0.000 0.450 175 P HA -0.112 nan 4.420 nan 0.000 0.219 175 P C 1.095 177.927 177.300 -0.780 0.000 1.146 175 P CA 1.518 64.197 63.100 -0.702 0.000 0.808 175 P CB -0.084 30.991 31.700 -1.042 0.000 0.779 176 F N -2.942 116.853 119.950 -0.258 0.000 2.678 176 F HA 0.222 4.749 4.527 0.000 0.000 0.305 176 F C 1.786 177.490 175.800 -0.160 0.000 1.090 176 F CA -0.445 57.348 58.000 -0.345 0.000 1.272 176 F CB -1.032 37.367 39.000 -1.002 0.000 1.060 176 F HN -0.209 nan 8.300 nan 0.000 0.576 177 L N 0.189 121.399 121.223 -0.020 0.000 2.017 177 L HA -0.153 4.187 4.340 0.000 0.000 0.208 177 L C 2.255 179.205 176.870 0.133 0.000 1.073 177 L CA 1.588 56.454 54.840 0.043 0.000 0.745 177 L CB -0.779 41.222 42.059 -0.097 0.000 0.894 177 L HN 0.180 nan 8.230 nan 0.000 0.432 178 L N -0.292 120.979 121.223 0.080 0.000 2.017 178 L HA -0.107 4.233 4.340 0.000 0.000 0.208 178 L C 2.502 179.510 176.870 0.231 0.000 1.073 178 L CA 2.136 57.051 54.840 0.124 0.000 0.745 178 L CB -1.204 40.899 42.059 0.074 0.000 0.894 178 L HN 0.294 nan 8.230 nan 0.000 0.432 179 A N -1.510 121.475 122.820 0.275 0.000 1.877 179 A HA -0.287 4.033 4.320 0.000 0.000 0.216 179 A C 2.319 180.057 177.584 0.258 0.000 1.186 179 A CA 1.813 54.066 52.037 0.360 0.000 0.620 179 A CB -1.242 18.005 19.000 0.413 0.000 0.822 179 A HN 0.606 nan 8.150 nan 0.000 0.443 180 Y N 0.323 120.743 120.300 0.200 0.000 2.097 180 Y HA -0.311 4.239 4.550 0.000 0.000 0.282 180 Y C 2.652 178.690 175.900 0.229 0.000 1.152 180 Y CA 1.742 59.968 58.100 0.211 0.000 1.136 180 Y CB -0.810 37.815 38.460 0.274 0.000 0.975 180 Y HN 0.393 nan 8.280 nan 0.000 0.498 181 C N -0.994 118.509 119.300 0.337 0.000 2.432 181 C HA -0.161 4.299 4.460 0.000 0.000 0.277 181 C C 3.139 178.443 174.990 0.523 0.000 1.249 181 C CA 1.555 60.807 59.018 0.390 0.000 1.725 181 C CB -1.453 26.482 27.740 0.324 0.000 2.028 181 C HN 0.712 nan 8.230 nan 0.000 0.477 182 S N 1.345 117.289 115.700 0.407 0.000 2.383 182 S HA -0.182 4.288 4.470 0.000 0.000 0.229 182 S C 2.123 176.937 174.600 0.355 0.000 1.030 182 S CA 2.210 60.668 58.200 0.429 0.000 1.002 182 S CB -0.421 63.052 63.200 0.454 0.000 0.829 182 S HN 0.799 nan 8.310 nan 0.000 0.467 183 S N 0.760 116.456 115.700 -0.007 0.000 2.399 183 S HA -0.031 4.439 4.470 0.000 0.000 0.231 183 S C 1.819 176.357 174.600 -0.102 0.000 1.022 183 S CA 0.689 58.694 58.200 -0.325 0.000 0.983 183 S CB -0.370 62.404 63.200 -0.709 0.000 0.803 183 S HN 0.402 nan 8.310 nan 0.000 0.480 184 K N 0.856 121.246 120.400 -0.016 0.000 2.116 184 K HA 0.178 4.498 4.320 0.000 0.000 0.203 184 K C 1.671 178.284 176.600 0.022 0.000 1.052 184 K CA 0.790 57.046 56.287 -0.051 0.000 0.952 184 K CB -0.971 31.483 32.500 -0.077 0.000 0.729 184 K HN 0.504 nan 8.250 nan 0.000 0.446 185 F N 1.756 121.781 119.950 0.124 0.000 2.126 185 F HA -0.230 4.297 4.527 0.001 0.000 0.299 185 F C 2.499 178.371 175.800 0.119 0.000 1.096 185 F CA 1.437 59.517 58.000 0.134 0.000 1.255 185 F CB -0.617 38.496 39.000 0.190 0.000 0.997 185 F HN 0.027 nan 8.300 nan 0.000 0.479 186 A N -0.052 122.965 122.820 0.329 0.000 1.908 186 A HA -0.127 4.193 4.320 0.000 0.000 0.218 186 A C 2.378 180.073 177.584 0.185 0.000 1.181 186 A CA 1.891 54.087 52.037 0.264 0.000 0.627 186 A CB -1.322 17.861 19.000 0.304 0.000 0.818 186 A HN 0.328 nan 8.150 nan 0.000 0.445 187 A N -0.726 122.131 122.820 0.062 0.000 1.930 187 A HA 0.062 4.382 4.320 0.000 0.000 0.217 187 A C 2.206 179.869 177.584 0.132 0.000 1.175 187 A CA 1.631 53.665 52.037 -0.005 0.000 0.627 187 A CB -0.819 18.083 19.000 -0.163 0.000 0.815 187 A HN 0.379 nan 8.150 nan 0.000 0.443 188 V N 0.002 119.966 119.914 0.084 0.000 2.343 188 V HA -0.173 3.948 4.120 0.000 0.000 0.247 188 V C 2.814 179.015 176.094 0.178 0.000 1.051 188 V CA 1.876 64.232 62.300 0.094 0.000 1.036 188 V CB -1.445 30.374 31.823 -0.007 0.000 0.654 188 V HN 0.600 nan 8.190 nan 0.000 0.451 189 G N -0.773 108.140 108.800 0.187 0.000 2.440 189 G HA2 -0.329 3.632 3.960 0.000 0.000 0.218 189 G HA3 -0.329 3.632 3.960 0.000 0.000 0.218 189 G C 1.555 176.549 174.900 0.156 0.000 1.154 189 G CA 1.037 46.242 45.100 0.174 0.000 0.767 189 G HN 0.492 nan 8.290 nan 0.000 0.552 190 F N 1.292 121.269 119.950 0.046 0.000 2.069 190 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 190 F C 2.497 178.270 175.800 -0.046 0.000 1.113 190 F CA 2.280 60.254 58.000 -0.043 0.000 1.214 190 F CB -0.583 38.350 39.000 -0.112 0.000 0.978 190 F HN 0.345 nan 8.300 nan 0.000 0.474 191 H N 0.407 119.530 119.070 0.088 0.000 2.319 191 H HA -0.152 4.405 4.556 0.000 0.000 0.297 191 H C 2.169 177.430 175.328 -0.112 0.000 1.097 191 H CA 2.360 58.391 56.048 -0.028 0.000 1.285 191 H CB -0.186 29.597 29.762 0.036 0.000 1.368 191 H HN 0.059 nan 8.280 nan 0.000 0.495 192 K N -0.405 119.906 120.400 -0.149 0.000 2.057 192 K HA -0.069 4.251 4.320 0.000 0.000 0.207 192 K C 2.279 178.747 176.600 -0.219 0.000 1.049 192 K CA 1.638 57.816 56.287 -0.181 0.000 0.931 192 K CB -0.408 32.096 32.500 0.007 0.000 0.714 192 K HN 0.422 nan 8.250 nan 0.000 0.440 193 T N 2.261 116.700 114.554 -0.192 0.000 2.770 193 T HA -0.105 4.246 4.350 0.000 0.000 0.263 193 T C 1.857 176.394 174.700 -0.272 0.000 1.039 193 T CA 0.753 62.743 62.100 -0.183 0.000 1.142 193 T CB -0.248 68.543 68.868 -0.128 0.000 0.868 193 T HN 0.051 nan 8.240 nan 0.000 0.435 194 L N 1.430 122.393 121.223 -0.433 0.000 2.042 194 L HA -0.098 4.242 4.340 0.000 0.000 0.210 194 L C 2.435 179.108 176.870 -0.328 0.000 1.076 194 L CA 1.898 56.468 54.840 -0.451 0.000 0.749 194 L CB -1.360 40.298 42.059 -0.668 0.000 0.893 194 L HN 0.181 nan 8.230 nan 0.000 0.432 195 T N -0.429 113.896 114.554 -0.382 0.000 2.684 195 T HA -0.187 4.163 4.350 0.000 0.000 0.267 195 T C 1.473 176.049 174.700 -0.206 0.000 1.036 195 T CA 1.785 63.693 62.100 -0.319 0.000 1.148 195 T CB -0.377 68.223 68.868 -0.446 0.000 0.863 195 T HN 0.393 nan 8.240 nan 0.000 0.436 196 D N 0.570 120.859 120.400 -0.186 0.000 2.183 196 D HA -0.003 4.637 4.640 0.000 0.000 0.203 196 D C 2.259 178.497 176.300 -0.105 0.000 0.969 196 D CA 0.646 54.573 54.000 -0.122 0.000 0.842 196 D CB -0.193 40.549 40.800 -0.097 0.000 0.957 196 D HN 0.503 nan 8.370 nan 0.000 0.484 197 E N 0.213 120.339 120.200 -0.123 0.000 2.051 197 E HA -0.133 4.217 4.350 0.000 0.000 0.192 197 E C 2.256 178.804 176.600 -0.088 0.000 0.991 197 E CA 0.583 56.924 56.400 -0.098 0.000 0.799 197 E CB -0.091 29.542 29.700 -0.112 0.000 0.748 197 E HN 0.276 nan 8.360 nan 0.000 0.449 198 L N 0.589 121.747 121.223 -0.107 0.000 2.046 198 L HA -0.204 4.136 4.340 0.000 0.000 0.208 198 L C 2.631 179.458 176.870 -0.072 0.000 1.077 198 L CA 1.067 55.854 54.840 -0.088 0.000 0.747 198 L CB -0.538 41.459 42.059 -0.103 0.000 0.896 198 L HN 0.146 nan 8.230 nan 0.000 0.432 199 A N 0.127 122.900 122.820 -0.079 0.000 1.877 199 A HA -0.193 4.127 4.320 0.000 0.000 0.216 199 A C 2.549 180.104 177.584 -0.048 0.000 1.186 199 A CA 1.825 53.824 52.037 -0.062 0.000 0.620 199 A CB -0.813 18.148 19.000 -0.065 0.000 0.822 199 A HN 0.401 nan 8.150 nan 0.000 0.443 200 A N -0.482 122.308 122.820 -0.049 0.000 1.940 200 A HA -0.034 4.286 4.320 0.000 0.000 0.219 200 A C 1.950 179.515 177.584 -0.032 0.000 1.176 200 A CA 1.532 53.546 52.037 -0.037 0.000 0.631 200 A CB -0.542 18.435 19.000 -0.037 0.000 0.814 200 A HN 0.482 nan 8.150 nan 0.000 0.446 201 L N -1.056 120.146 121.223 -0.035 0.000 2.591 201 L HA 0.032 4.372 4.340 0.000 0.000 0.228 201 L C 0.291 177.146 176.870 -0.026 0.000 1.133 201 L CA 0.136 54.959 54.840 -0.028 0.000 0.880 201 L CB -0.339 41.703 42.059 -0.029 0.000 1.033 201 L HN 0.477 nan 8.230 nan 0.000 0.450 202 Q N 0.199 119.982 119.800 -0.029 0.000 2.468 202 Q HA -0.203 4.138 4.340 0.000 0.000 0.289 202 Q C -0.076 175.909 176.000 -0.026 0.000 1.299 202 Q CA 0.547 56.334 55.803 -0.026 0.000 0.838 202 Q CB -1.774 26.952 28.738 -0.020 0.000 1.195 202 Q HN 0.517 nan 8.270 nan 0.000 0.456 203 I N 1.355 121.905 120.570 -0.032 0.000 2.257 203 I HA 0.023 4.193 4.170 0.000 0.000 0.290 203 I C 1.764 177.859 176.117 -0.037 0.000 1.137 203 I CA 0.333 61.614 61.300 -0.030 0.000 1.255 203 I CB 0.419 38.399 38.000 -0.033 0.000 1.485 203 I HN 0.253 nan 8.210 nan 0.000 0.534 204 T N -0.345 114.192 114.554 -0.029 0.000 3.023 204 T HA -0.031 4.319 4.350 0.000 0.000 0.266 204 T C 1.687 176.367 174.700 -0.033 0.000 1.093 204 T CA 0.852 62.933 62.100 -0.033 0.000 1.129 204 T CB 0.031 68.885 68.868 -0.024 0.000 0.899 204 T HN 0.578 nan 8.240 nan 0.000 0.491 205 G N 0.653 109.443 108.800 -0.018 0.000 3.042 205 G HA2 0.385 4.345 3.960 0.000 0.000 0.212 205 G HA3 0.385 4.345 3.960 0.000 0.000 0.212 205 G C 0.124 175.004 174.900 -0.033 0.000 1.166 205 G CA -0.233 44.869 45.100 0.003 0.000 0.767 205 G HN 0.488 nan 8.290 nan 0.000 0.546 206 V N 2.340 122.215 119.914 -0.064 0.000 2.333 206 V HA 0.363 4.483 4.120 0.000 0.000 0.274 206 V C -0.465 175.545 176.094 -0.141 0.000 1.028 206 V CA -0.977 61.263 62.300 -0.100 0.000 0.851 206 V CB 1.259 33.041 31.823 -0.068 0.000 1.000 206 V HN 0.042 nan 8.190 nan 0.000 0.456 207 K N 2.899 123.158 120.400 -0.234 0.000 2.106 207 K HA 0.748 5.068 4.320 0.000 0.000 0.246 207 K C 0.109 176.575 176.600 -0.223 0.000 0.987 207 K CA -0.454 55.629 56.287 -0.340 0.000 0.904 207 K CB 2.003 34.083 32.500 -0.699 0.000 1.071 207 K HN 0.792 nan 8.250 nan 0.000 0.453 208 T N -2.306 112.185 114.554 -0.106 0.000 2.900 208 T HA 0.618 4.968 4.350 0.000 0.000 0.295 208 T C -0.502 174.354 174.700 0.260 0.000 1.044 208 T CA -0.716 61.464 62.100 0.134 0.000 0.995 208 T CB 1.600 70.508 68.868 0.068 0.000 1.072 208 T HN 0.302 nan 8.240 nan 0.000 0.473 209 T N 1.322 116.050 114.554 0.290 0.000 2.971 209 T HA 0.578 4.928 4.350 0.000 0.000 0.304 209 T C -1.198 173.397 174.700 -0.174 0.000 1.038 209 T CA -0.645 61.509 62.100 0.090 0.000 1.007 209 T CB 1.288 70.237 68.868 0.135 0.000 1.055 209 T HN 1.060 nan 8.240 nan 0.000 0.451 210 C N 4.843 123.841 119.300 -0.502 0.000 2.396 210 C HA 0.774 5.234 4.460 0.000 0.000 0.321 210 C C -0.603 174.146 174.990 -0.402 0.000 1.233 210 C CA -0.888 57.788 59.018 -0.569 0.000 1.440 210 C CB -0.496 26.602 27.740 -1.069 0.000 2.110 210 C HN 0.904 nan 8.230 nan 0.000 0.473 211 L N 7.046 128.107 121.223 -0.269 0.000 2.261 211 L HA 0.595 4.935 4.340 0.000 0.000 0.289 211 L C -0.188 176.539 176.870 -0.239 0.000 1.059 211 L CA 0.430 55.135 54.840 -0.225 0.000 0.816 211 L CB 0.456 42.431 42.059 -0.140 0.000 1.191 211 L HN 0.900 nan 8.230 nan 0.000 0.431 212 C N 8.339 127.464 119.300 -0.291 0.000 2.396 212 C HA 0.744 5.204 4.460 0.000 0.000 0.321 212 C C -2.484 172.379 174.990 -0.212 0.000 1.233 212 C CA -1.910 56.929 59.018 -0.298 0.000 1.440 212 C CB 1.571 29.061 27.740 -0.417 0.000 2.110 212 C HN 0.739 nan 8.230 nan 0.000 0.473 213 P HA 0.179 nan 4.420 nan 0.000 0.275 213 P C 0.159 177.228 177.300 -0.385 0.000 1.227 213 P CA 0.427 63.267 63.100 -0.433 0.000 0.781 213 P CB 0.586 31.752 31.700 -0.890 0.000 0.906 214 N N 1.251 119.843 118.700 -0.180 0.000 2.192 214 N HA -0.212 4.528 4.740 0.000 0.000 0.188 214 N C 1.421 176.778 175.510 -0.255 0.000 1.013 214 N CA 1.074 54.019 53.050 -0.175 0.000 0.863 214 N CB -0.703 37.712 38.487 -0.119 0.000 0.990 214 N HN 0.536 nan 8.380 nan 0.000 0.430 215 F N -0.111 119.676 119.950 -0.271 0.000 2.307 215 F HA -0.039 4.488 4.527 0.000 0.000 0.301 215 F C 1.686 177.181 175.800 -0.510 0.000 1.076 215 F CA 0.431 58.130 58.000 -0.503 0.000 1.383 215 F CB -0.958 37.544 39.000 -0.830 0.000 1.055 215 F HN -0.190 nan 8.300 nan 0.000 0.526 216 V N 1.090 120.650 119.914 -0.590 0.000 2.515 216 V HA -0.258 3.862 4.120 0.000 0.000 0.250 216 V C 1.981 177.983 176.094 -0.153 0.000 1.058 216 V CA 2.185 64.092 62.300 -0.655 0.000 1.064 216 V CB -0.897 30.500 31.823 -0.710 0.000 0.675 216 V HN 0.353 nan 8.190 nan 0.000 0.461 217 N N -0.204 118.403 118.700 -0.155 0.000 2.402 217 N HA -0.063 4.678 4.740 0.000 0.000 0.174 217 N C 1.916 177.370 175.510 -0.094 0.000 1.027 217 N CA 1.492 54.471 53.050 -0.119 0.000 0.891 217 N CB -0.024 38.287 38.487 -0.294 0.000 1.016 217 N HN 0.656 nan 8.380 nan 0.000 0.439 218 T N -3.458 111.022 114.554 -0.123 0.000 3.015 218 T HA 0.421 4.772 4.350 0.000 0.000 0.250 218 T C 1.077 175.721 174.700 -0.092 0.000 1.057 218 T CA 0.385 62.423 62.100 -0.103 0.000 1.066 218 T CB 0.190 68.984 68.868 -0.123 0.000 0.959 218 T HN 0.267 nan 8.240 nan 0.000 0.488 219 G N 1.149 109.871 108.800 -0.131 0.000 2.698 219 G HA2 -0.155 3.805 3.960 0.000 0.000 0.233 219 G HA3 -0.155 3.805 3.960 0.000 0.000 0.233 219 G C -0.035 174.552 174.900 -0.521 0.000 1.352 219 G CA 0.042 44.987 45.100 -0.259 0.000 0.879 219 G HN 0.276 nan 8.290 nan 0.000 0.567 220 F N -0.887 118.939 119.950 -0.208 0.000 2.387 220 F HA 0.336 4.862 4.527 -0.000 0.000 0.278 220 F C 2.789 178.457 175.800 -0.220 0.000 1.010 220 F CA 0.691 58.446 58.000 -0.408 0.000 1.236 220 F CB -0.471 37.783 39.000 -1.243 0.000 1.137 220 F HN 0.280 nan 8.300 nan 0.000 0.604 221 I N 0.940 121.529 120.570 0.031 0.000 2.286 221 I HA -0.218 3.952 4.170 0.000 0.000 0.248 221 I C 1.874 178.017 176.117 0.043 0.000 1.115 221 I CA 1.517 62.860 61.300 0.071 0.000 1.392 221 I CB -1.236 36.819 38.000 0.091 0.000 1.065 221 I HN 0.214 nan 8.210 nan 0.000 0.418 222 K N 0.507 120.917 120.400 0.016 0.000 2.362 222 K HA -0.129 4.191 4.320 0.000 0.000 0.200 222 K C 0.704 177.300 176.600 -0.006 0.000 1.046 222 K CA 0.503 56.792 56.287 0.004 0.000 0.952 222 K CB -0.127 32.369 32.500 -0.008 0.000 0.753 222 K HN 0.130 nan 8.250 nan 0.000 0.466 223 N N 0.310 119.003 118.700 -0.010 0.000 2.776 223 N HA 0.156 4.896 4.740 0.000 0.000 0.245 223 N C -2.486 173.043 175.510 0.032 0.000 1.121 223 N CA -2.357 50.688 53.050 -0.007 0.000 0.852 223 N CB 1.407 39.870 38.487 -0.040 0.000 1.142 223 N HN -0.252 nan 8.380 nan 0.000 0.514 224 P HA -0.095 nan 4.420 nan 0.000 0.218 224 P C 0.955 178.303 177.300 0.080 0.000 1.146 224 P CA 1.081 64.221 63.100 0.066 0.000 0.813 224 P CB 0.398 32.128 31.700 0.051 0.000 0.778 225 S N -0.942 114.798 115.700 0.067 0.000 2.419 225 S HA -0.149 4.321 4.470 0.000 0.000 0.233 225 S C 1.884 176.558 174.600 0.123 0.000 1.016 225 S CA 1.829 60.078 58.200 0.080 0.000 0.974 225 S CB -1.415 61.819 63.200 0.058 0.000 0.786 225 S HN 0.438 nan 8.310 nan 0.000 0.492 226 T N -0.907 113.732 114.554 0.141 0.000 2.977 226 T HA 0.040 4.391 4.350 0.000 0.000 0.271 226 T C 1.656 176.518 174.700 0.270 0.000 1.105 226 T CA 1.504 63.740 62.100 0.227 0.000 1.116 226 T CB -0.178 68.831 68.868 0.235 0.000 0.878 226 T HN 0.260 nan 8.240 nan 0.000 0.509 227 S N 0.254 116.082 115.700 0.213 0.000 2.527 227 S HA 0.436 4.906 4.470 0.000 0.000 0.227 227 S C 1.527 176.208 174.600 0.135 0.000 1.059 227 S CA -0.188 58.126 58.200 0.191 0.000 0.919 227 S CB 0.116 63.424 63.200 0.180 0.000 0.805 227 S HN 0.401 nan 8.310 nan 0.000 0.500 228 L N 0.919 122.211 121.223 0.116 0.000 2.664 228 L HA 0.373 4.713 4.340 0.000 0.000 0.233 228 L C 1.221 178.145 176.870 0.089 0.000 1.113 228 L CA 0.116 55.009 54.840 0.090 0.000 0.896 228 L CB -0.287 41.815 42.059 0.070 0.000 1.163 228 L HN 0.423 nan 8.230 nan 0.000 0.497 229 G N 1.376 110.237 108.800 0.102 0.000 2.698 229 G HA2 -0.218 3.742 3.960 0.000 0.000 0.233 229 G HA3 -0.218 3.742 3.960 0.000 0.000 0.233 229 G C -2.548 172.391 174.900 0.065 0.000 1.352 229 G CA -0.607 44.546 45.100 0.088 0.000 0.879 229 G HN 0.084 nan 8.290 nan 0.000 0.567 230 P HA 0.416 nan 4.420 nan 0.000 0.272 230 P C 0.382 177.717 177.300 0.057 0.000 1.230 230 P CA 0.816 63.947 63.100 0.051 0.000 0.788 230 P CB 1.083 32.806 31.700 0.037 0.000 0.949 231 T N -1.158 113.431 114.554 0.058 0.000 2.807 231 T HA 0.696 5.046 4.350 0.000 0.000 0.277 231 T C -0.111 174.614 174.700 0.043 0.000 1.006 231 T CA -0.930 61.206 62.100 0.060 0.000 1.006 231 T CB 0.634 69.548 68.868 0.076 0.000 1.274 231 T HN 0.202 nan 8.240 nan 0.000 0.569 232 L N 0.833 122.079 121.223 0.040 0.000 2.334 232 L HA 0.548 4.888 4.340 0.000 0.000 0.273 232 L C 0.388 177.273 176.870 0.025 0.000 1.013 232 L CA -1.259 53.597 54.840 0.027 0.000 0.816 232 L CB 1.587 43.660 42.059 0.022 0.000 1.278 232 L HN 0.660 nan 8.230 nan 0.000 0.431 233 E N 1.988 122.199 120.200 0.019 0.000 2.390 233 E HA 0.107 4.457 4.350 0.000 0.000 0.261 233 E C -1.701 174.908 176.600 0.015 0.000 1.076 233 E CA -1.581 54.829 56.400 0.017 0.000 0.905 233 E CB 0.979 30.688 29.700 0.015 0.000 0.984 233 E HN 0.317 nan 8.360 nan 0.000 0.427 234 P HA -0.229 nan 4.420 nan 0.000 0.216 234 P C 1.227 178.533 177.300 0.009 0.000 1.154 234 P CA 2.571 65.679 63.100 0.014 0.000 0.865 234 P CB 0.219 31.930 31.700 0.019 0.000 0.789 235 E N 0.048 120.255 120.200 0.013 0.000 2.153 235 E HA -0.257 4.093 4.350 0.000 0.000 0.194 235 E C 1.949 178.550 176.600 0.001 0.000 0.988 235 E CA 1.642 58.049 56.400 0.011 0.000 0.811 235 E CB -1.389 28.321 29.700 0.016 0.000 0.746 235 E HN 0.308 nan 8.360 nan 0.000 0.466 236 E N -0.121 120.080 120.200 0.001 0.000 2.107 236 E HA -0.051 4.299 4.350 0.000 0.000 0.191 236 E C 2.047 178.643 176.600 -0.006 0.000 0.982 236 E CA 1.025 57.422 56.400 -0.004 0.000 0.809 236 E CB -0.185 29.515 29.700 -0.001 0.000 0.756 236 E HN 0.333 nan 8.360 nan 0.000 0.459 237 V N -0.138 119.775 119.914 -0.002 0.000 2.287 237 V HA -0.257 3.864 4.120 0.000 0.000 0.248 237 V C 2.334 178.418 176.094 -0.016 0.000 1.053 237 V CA 1.692 63.989 62.300 -0.006 0.000 1.027 237 V CB -0.485 31.338 31.823 -0.001 0.000 0.646 237 V HN 0.182 nan 8.190 nan 0.000 0.447 238 V N 0.372 120.276 119.914 -0.017 0.000 2.427 238 V HA -0.196 3.924 4.120 0.000 0.000 0.248 238 V C 2.341 178.416 176.094 -0.032 0.000 1.051 238 V CA 1.832 64.116 62.300 -0.027 0.000 1.048 238 V CB -0.869 30.939 31.823 -0.024 0.000 0.666 238 V HN 0.548 nan 8.190 nan 0.000 0.456 239 N N 0.666 119.352 118.700 -0.023 0.000 2.061 239 N HA -0.183 4.558 4.740 0.000 0.000 0.193 239 N C 1.987 177.493 175.510 -0.006 0.000 1.030 239 N CA 1.639 54.675 53.050 -0.023 0.000 0.856 239 N CB -0.341 38.130 38.487 -0.027 0.000 1.023 239 N HN 0.492 nan 8.380 nan 0.000 0.424 240 R N 0.104 120.600 120.500 -0.007 0.000 2.092 240 R HA -0.019 4.321 4.340 0.000 0.000 0.231 240 R C 2.125 178.433 176.300 0.013 0.000 1.119 240 R CA 0.499 56.606 56.100 0.012 0.000 0.970 240 R CB -0.446 29.853 30.300 -0.002 0.000 0.864 240 R HN 0.133 nan 8.270 nan 0.000 0.440 241 L N 0.665 121.875 121.223 -0.020 0.000 1.989 241 L HA -0.171 4.169 4.340 0.000 0.000 0.211 241 L C 2.078 178.917 176.870 -0.051 0.000 1.071 241 L CA 1.859 56.674 54.840 -0.042 0.000 0.749 241 L CB -0.309 41.721 42.059 -0.048 0.000 0.890 241 L HN 0.117 nan 8.230 nan 0.000 0.431 242 M N -1.168 118.392 119.600 -0.067 0.000 2.117 242 M HA -0.219 4.261 4.480 0.000 0.000 0.262 242 M C 2.416 178.674 176.300 -0.070 0.000 1.065 242 M CA 1.702 56.922 55.300 -0.132 0.000 1.114 242 M CB -1.733 30.759 32.600 -0.181 0.000 1.361 242 M HN 0.512 nan 8.290 nan 0.000 0.408 243 H N -0.157 118.859 119.070 -0.090 0.000 2.357 243 H HA -0.081 4.476 4.556 0.000 0.000 0.301 243 H C 1.921 177.224 175.328 -0.043 0.000 1.082 243 H CA 1.772 57.782 56.048 -0.062 0.000 1.342 243 H CB 0.080 29.813 29.762 -0.048 0.000 1.389 243 H HN 0.371 nan 8.280 nan 0.000 0.511 244 G N 1.054 109.832 108.800 -0.038 0.000 2.421 244 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 244 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 244 G C 1.952 176.818 174.900 -0.056 0.000 1.171 244 G CA 0.816 45.875 45.100 -0.068 0.000 0.775 244 G HN 0.376 nan 8.290 nan 0.000 0.543 245 I N 0.462 121.001 120.570 -0.051 0.000 2.163 245 I HA -0.174 3.996 4.170 0.000 0.000 0.243 245 I C 2.649 178.794 176.117 0.046 0.000 1.085 245 I CA 0.947 62.237 61.300 -0.017 0.000 1.347 245 I CB -0.215 37.721 38.000 -0.107 0.000 1.044 245 I HN 0.114 nan 8.210 nan 0.000 0.408 246 L N 0.093 121.276 121.223 -0.066 0.000 2.291 246 L HA -0.115 4.225 4.340 0.000 0.000 0.214 246 L C 2.321 179.135 176.870 -0.094 0.000 1.120 246 L CA 1.506 56.306 54.840 -0.067 0.000 0.799 246 L CB -0.761 41.231 42.059 -0.112 0.000 0.925 246 L HN 0.436 nan 8.230 nan 0.000 0.446 247 T N -4.579 109.870 114.554 -0.177 0.000 3.086 247 T HA 0.098 4.449 4.350 0.000 0.000 0.250 247 T C 0.566 175.218 174.700 -0.080 0.000 1.074 247 T CA -0.308 61.691 62.100 -0.168 0.000 0.988 247 T CB -0.032 68.651 68.868 -0.308 0.000 0.988 247 T HN 0.335 nan 8.240 nan 0.000 0.530 248 E N 1.217 121.408 120.200 -0.016 0.000 2.389 248 E HA -0.152 4.198 4.350 0.000 0.000 0.243 248 E C -0.648 175.939 176.600 -0.022 0.000 1.154 248 E CA 0.003 56.403 56.400 -0.001 0.000 0.723 248 E CB -0.960 28.695 29.700 -0.076 0.000 1.261 248 E HN 0.570 nan 8.360 nan 0.000 0.390 249 Q N 0.349 120.139 119.800 -0.016 0.000 2.332 249 Q HA 0.102 4.442 4.340 0.000 0.000 0.263 249 Q C 1.153 177.151 176.000 -0.004 0.000 0.979 249 Q CA 0.452 56.242 55.803 -0.022 0.000 0.885 249 Q CB 0.852 29.568 28.738 -0.037 0.000 1.218 249 Q HN 0.247 nan 8.270 nan 0.000 0.405 250 K N 0.901 121.300 120.400 -0.002 0.000 2.116 250 K HA 0.072 4.392 4.320 0.000 0.000 0.203 250 K C 0.412 176.966 176.600 -0.076 0.000 1.052 250 K CA 0.872 57.188 56.287 0.048 0.000 0.952 250 K CB 0.332 32.885 32.500 0.088 0.000 0.729 250 K HN 0.425 nan 8.250 nan 0.000 0.446 251 M N 0.788 120.291 119.600 -0.161 0.000 2.395 251 M HA 0.389 4.870 4.480 0.000 0.000 0.307 251 M C -1.056 175.021 176.300 -0.372 0.000 1.091 251 M CA -0.463 54.605 55.300 -0.388 0.000 0.919 251 M CB 2.110 34.411 32.600 -0.498 0.000 1.662 251 M HN -0.079 nan 8.290 nan 0.000 0.440 252 I N 2.901 123.196 120.570 -0.459 0.000 2.493 252 I HA 0.338 4.508 4.170 0.000 0.000 0.279 252 I C -1.136 174.771 176.117 -0.351 0.000 1.045 252 I CA -0.358 60.769 61.300 -0.289 0.000 1.106 252 I CB 1.052 38.954 38.000 -0.162 0.000 1.216 252 I HN 0.419 nan 8.210 nan 0.000 0.459 253 F N 6.929 126.829 119.950 -0.083 0.000 2.427 253 F HA 0.562 5.089 4.527 0.000 0.000 0.352 253 F C 0.532 176.281 175.800 -0.085 0.000 1.100 253 F CA -0.540 57.398 58.000 -0.104 0.000 1.191 253 F CB 0.967 39.910 39.000 -0.095 0.000 1.128 253 F HN 0.270 nan 8.300 nan 0.000 0.533 254 I N 1.321 121.947 120.570 0.094 0.000 2.865 254 I HA 0.632 4.802 4.170 0.000 0.000 0.302 254 I C -2.880 173.255 176.117 0.029 0.000 1.140 254 I CA -2.886 58.440 61.300 0.044 0.000 1.021 254 I CB 2.357 40.362 38.000 0.009 0.000 1.233 254 I HN 0.179 nan 8.210 nan 0.000 0.427 255 P HA 0.138 nan 4.420 nan 0.000 0.276 255 P C -0.333 177.016 177.300 0.082 0.000 1.230 255 P CA 0.026 63.158 63.100 0.052 0.000 0.776 255 P CB 1.156 32.888 31.700 0.054 0.000 0.888 256 S N 1.470 117.252 115.700 0.137 0.000 2.681 256 S HA 0.424 4.894 4.470 0.000 0.000 0.270 256 S C 0.396 175.133 174.600 0.227 0.000 1.209 256 S CA -0.494 57.834 58.200 0.214 0.000 0.988 256 S CB 0.281 63.719 63.200 0.396 0.000 1.006 256 S HN 0.448 nan 8.310 nan 0.000 0.558 257 S N -0.323 115.520 115.700 0.240 0.000 2.272 257 S HA 0.314 4.784 4.470 0.000 0.000 0.207 257 S C 0.532 175.330 174.600 0.330 0.000 1.336 257 S CA -0.664 57.670 58.200 0.224 0.000 1.259 257 S CB -1.008 62.256 63.200 0.107 0.000 1.130 257 S HN 0.823 nan 8.310 nan 0.000 0.444 258 I N -2.277 118.531 120.570 0.396 0.000 3.883 258 I HA 0.613 4.783 4.170 0.000 0.000 0.326 258 I C 1.047 177.340 176.117 0.293 0.000 1.283 258 I CA -0.232 61.319 61.300 0.419 0.000 1.161 258 I CB -0.210 38.033 38.000 0.405 0.000 1.012 258 I HN 0.402 nan 8.210 nan 0.000 0.421 259 A N 1.411 124.388 122.820 0.263 0.000 2.466 259 A HA -0.296 4.025 4.320 0.000 0.000 0.295 259 A C 0.938 178.560 177.584 0.064 0.000 1.465 259 A CA 1.028 53.126 52.037 0.101 0.000 0.744 259 A CB -2.647 16.262 19.000 -0.152 0.000 1.098 259 A HN 0.714 nan 8.150 nan 0.000 0.402 260 F N -0.179 119.788 119.950 0.029 0.000 2.025 260 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 260 F C 1.929 177.687 175.800 -0.069 0.000 1.132 260 F CA 2.632 60.608 58.000 -0.040 0.000 1.191 260 F CB -0.246 38.767 39.000 0.022 0.000 0.963 260 F HN 0.428 nan 8.300 nan 0.000 0.481 261 L N -0.387 120.891 121.223 0.092 0.000 2.056 261 L HA -0.211 4.129 4.340 0.000 0.000 0.207 261 L C 2.573 179.377 176.870 -0.110 0.000 1.078 261 L CA 1.817 56.644 54.840 -0.022 0.000 0.749 261 L CB -1.083 41.037 42.059 0.102 0.000 0.901 261 L HN 0.388 nan 8.230 nan 0.000 0.433 262 T N -4.785 109.720 114.554 -0.082 0.000 2.821 262 T HA -0.152 4.198 4.350 0.000 0.000 0.267 262 T C 1.810 176.413 174.700 -0.162 0.000 1.046 262 T CA 1.526 63.565 62.100 -0.102 0.000 1.139 262 T CB -0.722 68.100 68.868 -0.077 0.000 0.871 262 T HN 0.185 nan 8.240 nan 0.000 0.454 263 T N 2.492 116.915 114.554 -0.218 0.000 2.665 263 T HA 0.007 4.357 4.350 0.000 0.000 0.268 263 T C 1.878 176.421 174.700 -0.261 0.000 1.035 263 T CA 1.502 63.452 62.100 -0.250 0.000 1.151 263 T CB -0.535 68.165 68.868 -0.279 0.000 0.862 263 T HN 0.273 nan 8.240 nan 0.000 0.438 264 L N 0.332 121.351 121.223 -0.339 0.000 2.044 264 L HA 0.007 4.347 4.340 0.000 0.000 0.205 264 L C 2.703 179.449 176.870 -0.207 0.000 1.075 264 L CA 1.266 55.912 54.840 -0.323 0.000 0.747 264 L CB -0.415 41.373 42.059 -0.451 0.000 0.903 264 L HN 0.241 nan 8.230 nan 0.000 0.435 265 E N -0.100 119.999 120.200 -0.169 0.000 2.265 265 E HA -0.228 4.122 4.350 0.000 0.000 0.196 265 E C 2.503 179.044 176.600 -0.097 0.000 0.996 265 E CA 0.908 57.242 56.400 -0.110 0.000 0.832 265 E CB -0.125 29.528 29.700 -0.078 0.000 0.756 265 E HN 0.459 nan 8.360 nan 0.000 0.491 266 R N 1.534 121.968 120.500 -0.111 0.000 2.117 266 R HA -0.144 4.197 4.340 0.000 0.000 0.243 266 R C 2.128 178.374 176.300 -0.090 0.000 1.143 266 R CA 1.828 57.871 56.100 -0.095 0.000 0.968 266 R CB -1.596 28.641 30.300 -0.105 0.000 0.863 266 R HN 0.510 nan 8.270 nan 0.000 0.444 267 I N -1.950 118.556 120.570 -0.107 0.000 3.564 267 I HA 0.222 4.392 4.170 0.000 0.000 0.294 267 I C 0.708 176.776 176.117 -0.082 0.000 1.289 267 I CA -0.040 61.201 61.300 -0.099 0.000 1.325 267 I CB -0.104 37.825 38.000 -0.118 0.000 1.039 267 I HN 0.156 nan 8.210 nan 0.000 0.474 268 L N 0.000 121.177 121.223 -0.076 0.000 2.949 268 L HA 0.000 4.340 4.340 0.000 0.000 0.249 268 L CA 0.000 54.803 54.840 -0.061 0.000 0.813 268 L CB 0.000 42.025 42.059 -0.057 0.000 0.961 268 L HN 0.000 nan 8.230 nan 0.000 0.502