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 3o4s_1_A DATA FIRST_RESID 44 DATA SEQUENCE NTPREVTLHF LRTAGHPLTR WALQRQPPDP KQLEEEFLKI PSNFVSPEDL DATA SEQUENCE DIPGHASKDR YKTILPNPQS RVCLGRAQSQ EDGDYINANY IRGYDGKEKV DATA SEQUENCE YIATQGPMPN TVSDFWEMVW QEEVSLIVML TQLREGKEKC VHYWPTEEET DATA SEQUENCE YGPFQIRIQD MKECPEYTVR QLTIQYQEER RSVKHILFSA WPDHQTPESA DATA SEQUENCE GPLLRLVAEV EESPETAAHP GPIVVHCSAG IGRTGCFIAT RIGCQQLKAR DATA SEQUENCE GEVDILGIVC QLRLDRGGMI QTAEQYQFLH HTLALYAGQL PEE 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.507 175.510 -0.006 0.000 1.280 44 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 44 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 45 T N -0.606 113.949 114.554 0.001 0.000 2.802 45 T HA 0.433 4.513 4.350 -0.450 0.000 0.305 45 T C -1.326 173.379 174.700 0.008 0.000 1.053 45 T CA -0.227 61.875 62.100 0.004 0.000 1.058 45 T CB 0.889 69.761 68.868 0.007 0.000 0.988 45 T HN 0.502 nan 8.240 nan 0.000 0.539 46 P HA -0.185 nan 4.420 nan 0.000 0.216 46 P C 1.626 178.932 177.300 0.009 0.000 1.150 46 P CA 1.048 64.150 63.100 0.004 0.000 0.843 46 P CB 0.022 31.722 31.700 0.000 0.000 0.787 47 R N 0.289 120.797 120.500 0.013 0.000 2.081 47 R HA -0.144 3.926 4.340 -0.450 0.000 0.235 47 R C 2.436 178.754 176.300 0.029 0.000 1.131 47 R CA 2.215 58.325 56.100 0.018 0.000 0.960 47 R CB -0.802 29.509 30.300 0.017 0.000 0.856 47 R HN 0.248 nan 8.270 nan 0.000 0.436 48 E N -0.261 119.958 120.200 0.031 0.000 2.216 48 E HA -0.030 4.050 4.350 -0.450 0.000 0.192 48 E C 2.072 178.716 176.600 0.074 0.000 0.988 48 E CA 1.031 57.458 56.400 0.044 0.000 0.834 48 E CB -0.528 29.188 29.700 0.026 0.000 0.772 48 E HN 0.204 nan 8.360 nan 0.000 0.479 49 V N 1.227 121.177 119.914 0.060 0.000 2.358 49 V HA -0.220 3.631 4.120 -0.450 0.000 0.246 49 V C 2.793 178.963 176.094 0.126 0.000 1.047 49 V CA 2.285 64.639 62.300 0.091 0.000 1.035 49 V CB -0.582 31.270 31.823 0.048 0.000 0.658 49 V HN 0.568 nan 8.190 nan 0.000 0.452 50 T N 0.543 115.137 114.554 0.066 0.000 2.652 50 T HA -0.161 3.920 4.350 -0.450 0.000 0.267 50 T C 1.877 176.634 174.700 0.096 0.000 1.039 50 T CA 1.728 63.854 62.100 0.043 0.000 1.153 50 T CB -0.316 68.548 68.868 -0.007 0.000 0.863 50 T HN 0.289 nan 8.240 nan 0.000 0.428 51 L N -0.088 121.187 121.223 0.086 0.000 2.083 51 L HA -0.110 3.960 4.340 -0.450 0.000 0.209 51 L C 2.531 179.465 176.870 0.106 0.000 1.083 51 L CA 1.564 56.452 54.840 0.081 0.000 0.752 51 L CB -0.580 41.516 42.059 0.061 0.000 0.899 51 L HN 0.371 nan 8.230 nan 0.000 0.433 52 H N -0.229 118.876 119.070 0.058 0.000 2.353 52 H HA -0.261 4.025 4.556 -0.449 0.000 0.300 52 H C 2.054 177.420 175.328 0.064 0.000 1.090 52 H CA 1.930 58.006 56.048 0.047 0.000 1.327 52 H CB -0.213 29.573 29.762 0.039 0.000 1.383 52 H HN 0.247 nan 8.280 nan 0.000 0.508 53 F N 0.507 120.422 119.950 -0.059 0.000 2.069 53 F HA -0.193 4.064 4.527 -0.450 0.000 0.298 53 F C 2.057 177.779 175.800 -0.130 0.000 1.113 53 F CA 1.600 59.535 58.000 -0.108 0.000 1.214 53 F CB -0.287 38.688 39.000 -0.042 0.000 0.978 53 F HN 0.155 nan 8.300 nan 0.000 0.474 54 L N -0.103 121.258 121.223 0.230 0.000 2.191 54 L HA -0.168 3.903 4.340 -0.450 0.000 0.212 54 L C 2.333 179.183 176.870 -0.034 0.000 1.103 54 L CA 1.207 56.124 54.840 0.127 0.000 0.769 54 L CB -0.524 41.592 42.059 0.095 0.000 0.908 54 L HN 0.099 nan 8.230 nan 0.000 0.438 55 R N -0.930 119.515 120.500 -0.091 0.000 2.246 55 R HA -0.021 4.050 4.340 -0.450 0.000 0.199 55 R C 1.831 178.013 176.300 -0.197 0.000 0.984 55 R CA 1.407 57.435 56.100 -0.120 0.000 1.015 55 R CB 0.017 30.265 30.300 -0.085 0.000 0.930 55 R HN 0.435 nan 8.270 nan 0.000 0.475 56 T N -3.734 110.624 114.554 -0.326 0.000 2.975 56 T HA 0.362 4.442 4.350 -0.450 0.000 0.261 56 T C 0.652 175.129 174.700 -0.372 0.000 0.984 56 T CA -0.190 61.696 62.100 -0.357 0.000 0.911 56 T CB 0.516 69.069 68.868 -0.525 0.000 1.127 56 T HN 0.080 nan 8.240 nan 0.000 0.514 57 A N 0.595 123.112 122.820 -0.506 0.000 2.407 57 A HA 0.727 4.778 4.320 -0.450 0.000 0.248 57 A C 0.653 178.085 177.584 -0.253 0.000 1.082 57 A CA 0.158 51.861 52.037 -0.556 0.000 0.785 57 A CB -0.182 18.223 19.000 -0.992 0.000 1.020 57 A HN 1.018 nan 8.150 nan 0.000 0.489 58 G N -0.406 108.302 108.800 -0.154 0.000 2.702 58 G HA2 0.508 4.198 3.960 -0.450 0.000 0.296 58 G HA3 0.508 4.198 3.960 -0.450 0.000 0.296 58 G C -1.248 173.696 174.900 0.073 0.000 1.463 58 G CA -0.461 44.623 45.100 -0.027 0.000 0.890 58 G HN 1.058 nan 8.290 nan 0.000 0.534 59 H N 2.104 121.182 119.070 0.014 0.000 2.600 59 H HA 0.354 4.640 4.556 -0.450 0.000 0.224 59 H C -2.519 172.833 175.328 0.040 0.000 1.413 59 H CA -1.639 54.435 56.048 0.043 0.000 1.401 59 H CB 1.758 31.577 29.762 0.094 0.000 1.772 59 H HN 0.375 nan 8.280 nan 0.000 0.528 60 P HA 0.051 nan 4.420 nan 0.000 0.267 60 P C -0.542 176.793 177.300 0.059 0.000 1.205 60 P CA 0.112 63.252 63.100 0.066 0.000 0.765 60 P CB 1.578 33.309 31.700 0.053 0.000 0.828 61 L N 2.784 124.000 121.223 -0.013 0.000 2.341 61 L HA 0.404 4.475 4.340 -0.450 0.000 0.278 61 L C 1.234 178.117 176.870 0.022 0.000 1.005 61 L CA -0.760 54.071 54.840 -0.016 0.000 0.818 61 L CB 1.847 43.847 42.059 -0.099 0.000 1.259 61 L HN 0.347 nan 8.230 nan 0.000 0.418 62 T N -1.730 112.867 114.554 0.072 0.000 2.856 62 T HA 0.114 4.194 4.350 -0.450 0.000 0.306 62 T C 1.158 175.907 174.700 0.082 0.000 1.062 62 T CA -0.378 61.777 62.100 0.093 0.000 1.083 62 T CB 1.193 70.151 68.868 0.149 0.000 0.984 62 T HN 0.704 nan 8.240 nan 0.000 0.542 63 R N 0.041 120.589 120.500 0.079 0.000 2.096 63 R HA -0.174 3.896 4.340 -0.450 0.000 0.240 63 R C 2.143 178.481 176.300 0.065 0.000 1.139 63 R CA 2.104 58.235 56.100 0.052 0.000 0.952 63 R CB -0.534 29.799 30.300 0.056 0.000 0.854 63 R HN 0.883 nan 8.270 nan 0.000 0.436 64 W N 0.724 122.012 121.300 -0.020 0.000 2.335 64 W HA -0.231 4.159 4.660 -0.450 0.000 0.311 64 W C 2.182 178.692 176.519 -0.014 0.000 1.213 64 W CA 2.497 59.832 57.345 -0.017 0.000 1.274 64 W CB -0.450 29.003 29.460 -0.012 0.000 1.148 64 W HN 0.263 nan 8.180 nan 0.000 0.498 65 A N -0.063 122.831 122.820 0.124 0.000 1.902 65 A HA -0.205 3.846 4.320 -0.450 0.000 0.217 65 A C 1.930 179.404 177.584 -0.185 0.000 1.181 65 A CA 1.819 53.825 52.037 -0.051 0.000 0.623 65 A CB -1.219 17.850 19.000 0.115 0.000 0.818 65 A HN 0.439 nan 8.150 nan 0.000 0.443 66 L N -0.221 120.928 121.223 -0.123 0.000 2.017 66 L HA -0.199 3.871 4.340 -0.450 0.000 0.208 66 L C 2.463 179.228 176.870 -0.175 0.000 1.073 66 L CA 2.406 57.172 54.840 -0.123 0.000 0.745 66 L CB -0.641 41.358 42.059 -0.100 0.000 0.894 66 L HN 0.508 nan 8.230 nan 0.000 0.432 67 Q N -1.224 118.438 119.800 -0.229 0.000 2.123 67 Q HA -0.053 4.017 4.340 -0.450 0.000 0.199 67 Q C 1.815 177.611 176.000 -0.339 0.000 0.966 67 Q CA 1.066 56.719 55.803 -0.249 0.000 0.845 67 Q CB 0.110 28.713 28.738 -0.224 0.000 0.907 67 Q HN 0.403 nan 8.270 nan 0.000 0.439 68 R N -0.607 119.540 120.500 -0.589 0.000 2.369 68 R HA 0.154 4.224 4.340 -0.450 0.000 0.210 68 R C 0.438 176.381 176.300 -0.594 0.000 0.881 68 R CA 0.279 55.964 56.100 -0.692 0.000 1.031 68 R CB 0.792 30.372 30.300 -1.200 0.000 1.184 68 R HN 0.150 nan 8.270 nan 0.000 0.581 69 Q N 1.419 120.883 119.800 -0.560 0.000 3.316 69 Q HA 0.236 4.306 4.340 -0.450 0.000 0.295 69 Q C -2.583 173.326 176.000 -0.151 0.000 0.805 69 Q CA -1.434 54.200 55.803 -0.282 0.000 0.914 69 Q CB 1.478 30.088 28.738 -0.213 0.000 1.514 69 Q HN -0.068 nan 8.270 nan 0.000 0.387 70 P HA 0.305 nan 4.420 nan 0.000 0.274 70 P C -2.538 174.737 177.300 -0.042 0.000 1.237 70 P CA -1.119 61.932 63.100 -0.081 0.000 0.793 70 P CB -0.015 31.637 31.700 -0.079 0.000 0.977 71 P HA 0.036 nan 4.420 nan 0.000 0.267 71 P C -0.367 176.913 177.300 -0.034 0.000 1.200 71 P CA 0.318 63.420 63.100 0.003 0.000 0.772 71 P CB -0.002 31.704 31.700 0.009 0.000 0.855 72 D N 2.585 122.981 120.400 -0.006 0.000 2.358 72 D HA 0.105 4.475 4.640 -0.450 0.000 0.244 72 D C -1.859 174.428 176.300 -0.022 0.000 1.163 72 D CA -1.482 52.509 54.000 -0.015 0.000 0.945 72 D CB -0.365 40.437 40.800 0.003 0.000 1.152 72 D HN 0.132 nan 8.370 nan 0.000 0.451 73 P HA -0.196 nan 4.420 nan 0.000 0.216 73 P C 1.198 178.507 177.300 0.016 0.000 1.150 73 P CA 1.437 64.528 63.100 -0.015 0.000 0.837 73 P CB 0.060 31.754 31.700 -0.010 0.000 0.786 74 K N 0.074 120.488 120.400 0.022 0.000 2.057 74 K HA -0.209 3.841 4.320 -0.450 0.000 0.207 74 K C 2.141 178.774 176.600 0.054 0.000 1.049 74 K CA 1.505 57.814 56.287 0.037 0.000 0.931 74 K CB -0.289 32.229 32.500 0.030 0.000 0.714 74 K HN 0.100 nan 8.250 nan 0.000 0.440 75 Q N 0.499 120.332 119.800 0.053 0.000 2.050 75 Q HA -0.137 3.933 4.340 -0.450 0.000 0.202 75 Q C 2.269 178.339 176.000 0.117 0.000 0.980 75 Q CA 1.656 57.507 55.803 0.079 0.000 0.840 75 Q CB -0.088 28.698 28.738 0.080 0.000 0.898 75 Q HN 0.347 nan 8.270 nan 0.000 0.424 76 L N 0.436 121.712 121.223 0.089 0.000 2.046 76 L HA -0.218 3.852 4.340 -0.450 0.000 0.208 76 L C 2.514 179.541 176.870 0.261 0.000 1.077 76 L CA 1.301 56.235 54.840 0.156 0.000 0.747 76 L CB -0.495 41.529 42.059 -0.058 0.000 0.896 76 L HN 0.368 nan 8.230 nan 0.000 0.432 77 E N 0.558 120.855 120.200 0.163 0.000 2.051 77 E HA -0.251 3.829 4.350 -0.450 0.000 0.192 77 E C 1.968 178.665 176.600 0.161 0.000 0.991 77 E CA 1.375 57.874 56.400 0.166 0.000 0.799 77 E CB 0.082 29.844 29.700 0.104 0.000 0.748 77 E HN 0.488 nan 8.360 nan 0.000 0.449 78 E N 0.424 120.695 120.200 0.118 0.000 2.077 78 E HA -0.236 3.844 4.350 -0.450 0.000 0.193 78 E C 2.075 178.730 176.600 0.092 0.000 0.989 78 E CA 1.309 57.762 56.400 0.088 0.000 0.800 78 E CB -0.072 29.671 29.700 0.072 0.000 0.746 78 E HN 0.337 nan 8.360 nan 0.000 0.452 79 E N 0.189 120.475 120.200 0.144 0.000 2.058 79 E HA -0.231 3.849 4.350 -0.450 0.000 0.194 79 E C 1.871 178.498 176.600 0.045 0.000 0.997 79 E CA 1.046 57.544 56.400 0.164 0.000 0.801 79 E CB -0.159 29.723 29.700 0.304 0.000 0.746 79 E HN 0.218 nan 8.360 nan 0.000 0.450 80 F N 1.183 121.002 119.950 -0.218 0.000 2.134 80 F HA -0.130 4.127 4.527 -0.450 0.000 0.299 80 F C 1.853 177.500 175.800 -0.255 0.000 1.097 80 F CA 1.331 59.029 58.000 -0.503 0.000 1.264 80 F CB -0.114 38.566 39.000 -0.533 0.000 1.001 80 F HN 0.017 nan 8.300 nan 0.000 0.479 81 L N -0.128 121.022 121.223 -0.123 0.000 2.362 81 L HA -0.154 3.916 4.340 -0.450 0.000 0.219 81 L C 2.160 178.875 176.870 -0.258 0.000 1.134 81 L CA 1.028 55.757 54.840 -0.186 0.000 0.807 81 L CB -0.570 41.481 42.059 -0.013 0.000 0.927 81 L HN 0.087 nan 8.230 nan 0.000 0.447 82 K N 0.236 120.498 120.400 -0.229 0.000 2.296 82 K HA 0.084 4.135 4.320 -0.450 0.000 0.200 82 K C 0.586 176.817 176.600 -0.614 0.000 1.048 82 K CA 0.298 56.412 56.287 -0.289 0.000 0.966 82 K CB 0.153 32.611 32.500 -0.071 0.000 0.754 82 K HN 0.230 nan 8.250 nan 0.000 0.466 83 I N 3.371 123.618 120.570 -0.539 0.000 2.436 83 I HA 0.056 3.956 4.170 -0.450 0.000 0.289 83 I C -2.222 173.556 176.117 -0.565 0.000 1.083 83 I CA -2.144 58.816 61.300 -0.567 0.000 1.372 83 I CB 0.324 38.100 38.000 -0.373 0.000 1.408 83 I HN -0.188 nan 8.210 nan 0.000 0.516 84 P HA -0.003 nan 4.420 nan 0.000 0.266 84 P C 0.761 177.866 177.300 -0.324 0.000 1.195 84 P CA -0.069 62.807 63.100 -0.373 0.000 0.768 84 P CB 0.756 32.283 31.700 -0.287 0.000 0.838 85 S N 2.392 117.901 115.700 -0.317 0.000 2.383 85 S HA -0.210 3.991 4.470 -0.450 0.000 0.227 85 S C 1.157 175.468 174.600 -0.482 0.000 1.026 85 S CA 1.129 59.051 58.200 -0.463 0.000 0.981 85 S CB -1.124 61.793 63.200 -0.471 0.000 0.818 85 S HN 0.573 nan 8.310 nan 0.000 0.472 86 N N -0.092 118.445 118.700 -0.271 0.000 2.725 86 N HA -0.156 4.314 4.740 -0.450 0.000 0.249 86 N C -1.189 174.241 175.510 -0.134 0.000 1.103 86 N CA 0.415 53.367 53.050 -0.163 0.000 0.707 86 N CB -2.342 36.067 38.487 -0.131 0.000 1.043 86 N HN 0.449 nan 8.380 nan 0.000 0.553 87 F N -0.233 119.703 119.950 -0.023 0.000 2.529 87 F HA 0.205 4.462 4.527 -0.450 0.000 0.365 87 F C 1.317 177.115 175.800 -0.004 0.000 1.102 87 F CA -0.441 57.553 58.000 -0.010 0.000 1.271 87 F CB 0.427 39.421 39.000 -0.010 0.000 1.120 87 F HN 0.009 nan 8.300 nan 0.000 0.579 88 V N 0.793 120.849 119.914 0.236 0.000 2.644 88 V HA 0.685 4.535 4.120 -0.450 0.000 0.295 88 V C 0.035 176.187 176.094 0.096 0.000 1.053 88 V CA -0.905 61.469 62.300 0.124 0.000 0.987 88 V CB 1.032 32.903 31.823 0.079 0.000 1.006 88 V HN 0.786 nan 8.190 nan 0.000 0.472 89 S N 2.473 118.210 115.700 0.061 0.000 2.646 89 S HA 0.558 4.758 4.470 -0.450 0.000 0.276 89 S C -1.797 172.825 174.600 0.036 0.000 1.222 89 S CA -1.346 56.877 58.200 0.039 0.000 1.014 89 S CB 1.258 64.477 63.200 0.032 0.000 0.991 89 S HN 0.618 nan 8.310 nan 0.000 0.533 90 P HA -0.090 nan 4.420 nan 0.000 0.217 90 P C 0.792 178.130 177.300 0.063 0.000 1.148 90 P CA 1.185 64.329 63.100 0.075 0.000 0.828 90 P CB -0.014 31.733 31.700 0.078 0.000 0.783 91 E N -0.762 119.462 120.200 0.040 0.000 2.268 91 E HA -0.132 3.948 4.350 -0.450 0.000 0.195 91 E C 0.990 177.605 176.600 0.026 0.000 0.995 91 E CA 1.027 57.446 56.400 0.031 0.000 0.836 91 E CB -0.769 28.945 29.700 0.023 0.000 0.763 91 E HN 0.359 nan 8.360 nan 0.000 0.491 92 D N -0.839 119.575 120.400 0.024 0.000 2.339 92 D HA 0.068 4.439 4.640 -0.450 0.000 0.217 92 D C -0.660 175.645 176.300 0.008 0.000 1.050 92 D CA 0.086 54.098 54.000 0.019 0.000 0.856 92 D CB 0.364 41.179 40.800 0.025 0.000 0.922 92 D HN 0.014 nan 8.370 nan 0.000 0.518 93 L N 0.879 122.100 121.223 -0.004 0.000 2.296 93 L HA 0.327 4.397 4.340 -0.450 0.000 0.286 93 L C -0.683 176.187 176.870 0.001 0.000 1.023 93 L CA -0.476 54.338 54.840 -0.043 0.000 0.812 93 L CB 1.761 43.707 42.059 -0.189 0.000 1.223 93 L HN -0.241 nan 8.230 nan 0.000 0.421 94 D N 5.283 125.688 120.400 0.007 0.000 2.456 94 D HA 0.341 4.711 4.640 -0.450 0.000 0.287 94 D C -0.900 175.419 176.300 0.031 0.000 1.186 94 D CA -0.026 53.991 54.000 0.028 0.000 0.916 94 D CB 0.008 40.822 40.800 0.024 0.000 1.029 94 D HN 0.354 nan 8.370 nan 0.000 0.498 95 I N 3.029 123.630 120.570 0.050 0.000 2.641 95 I HA 0.252 4.152 4.170 -0.450 0.000 0.275 95 I C -2.273 173.881 176.117 0.061 0.000 1.129 95 I CA -1.950 59.374 61.300 0.040 0.000 1.094 95 I CB 1.708 39.685 38.000 -0.038 0.000 1.232 95 I HN -0.043 nan 8.210 nan 0.000 0.503 96 P HA 0.057 nan 4.420 nan 0.000 0.262 96 P C 1.048 178.318 177.300 -0.051 0.000 1.182 96 P CA 0.944 64.034 63.100 -0.016 0.000 0.761 96 P CB 0.590 32.286 31.700 -0.006 0.000 0.795 97 G N 2.917 111.645 108.800 -0.120 0.000 2.176 97 G HA2 -0.315 3.375 3.960 -0.450 0.000 0.253 97 G HA3 -0.315 3.375 3.960 -0.450 0.000 0.253 97 G C 0.871 175.651 174.900 -0.201 0.000 0.979 97 G CA 0.694 45.715 45.100 -0.133 0.000 0.641 97 G HN 0.793 nan 8.290 nan 0.000 0.530 98 H N -0.806 118.073 119.070 -0.320 0.000 2.423 98 H HA 0.453 4.739 4.556 -0.449 0.000 0.297 98 H C 2.589 177.721 175.328 -0.327 0.000 1.075 98 H CA 1.804 57.463 56.048 -0.648 0.000 1.342 98 H CB -0.594 28.377 29.762 -1.319 0.000 1.395 98 H HN 0.696 nan 8.280 nan 0.000 0.530 99 A N 1.019 123.416 122.820 -0.705 0.000 1.978 99 A HA -0.226 3.825 4.320 -0.450 0.000 0.220 99 A C 2.570 180.078 177.584 -0.128 0.000 1.170 99 A CA 1.966 53.778 52.037 -0.375 0.000 0.636 99 A CB -1.058 17.714 19.000 -0.380 0.000 0.810 99 A HN 0.711 nan 8.150 nan 0.000 0.448 100 S N -1.175 114.460 115.700 -0.109 0.000 2.515 100 S HA 0.005 4.205 4.470 -0.450 0.000 0.231 100 S C 1.312 175.920 174.600 0.013 0.000 0.987 100 S CA 0.935 59.110 58.200 -0.043 0.000 0.936 100 S CB -0.023 63.155 63.200 -0.037 0.000 0.766 100 S HN 0.451 nan 8.310 nan 0.000 0.528 101 K N 1.196 121.642 120.400 0.076 0.000 2.358 101 K HA 0.283 4.333 4.320 -0.450 0.000 0.197 101 K C -0.747 175.963 176.600 0.184 0.000 1.025 101 K CA 0.049 56.434 56.287 0.163 0.000 1.104 101 K CB 0.178 32.882 32.500 0.339 0.000 0.855 101 K HN 0.443 nan 8.250 nan 0.000 0.531 102 D N 1.084 121.574 120.400 0.149 0.000 2.193 102 D HA 0.135 4.505 4.640 -0.450 0.000 0.244 102 D C 0.976 177.264 176.300 -0.020 0.000 1.064 102 D CA -0.196 53.878 54.000 0.124 0.000 0.845 102 D CB 2.119 43.029 40.800 0.183 0.000 1.148 102 D HN -0.116 nan 8.370 nan 0.000 0.464 103 R N 1.952 122.392 120.500 -0.100 0.000 2.073 103 R HA -0.077 3.994 4.340 -0.450 0.000 0.229 103 R C -0.203 175.722 176.300 -0.624 0.000 1.120 103 R CA 1.144 57.015 56.100 -0.381 0.000 0.967 103 R CB 0.232 30.269 30.300 -0.438 0.000 0.862 103 R HN 0.414 nan 8.270 nan 0.000 0.436 104 Y N 0.264 120.583 120.300 0.032 0.000 2.361 104 Y HA 0.228 4.508 4.550 -0.450 0.000 0.337 104 Y C 0.413 176.321 175.900 0.014 0.000 0.965 104 Y CA -1.097 57.011 58.100 0.014 0.000 1.091 104 Y CB 1.932 40.393 38.460 0.002 0.000 1.182 104 Y HN -0.080 nan 8.280 nan 0.000 0.450 105 K N -1.149 119.324 120.400 0.121 0.000 2.283 105 K HA -0.099 3.952 4.320 -0.450 0.000 0.202 105 K C 1.022 177.659 176.600 0.061 0.000 1.048 105 K CA 1.784 58.119 56.287 0.081 0.000 0.948 105 K CB -0.219 32.304 32.500 0.039 0.000 0.742 105 K HN 0.712 nan 8.250 nan 0.000 0.458 106 T N -1.006 113.561 114.554 0.021 0.000 3.081 106 T HA 0.248 4.328 4.350 -0.450 0.000 0.250 106 T C 0.747 175.333 174.700 -0.189 0.000 1.100 106 T CA -0.292 61.750 62.100 -0.097 0.000 1.038 106 T CB -0.198 68.563 68.868 -0.180 0.000 0.962 106 T HN 0.085 nan 8.240 nan 0.000 0.516 107 I N 2.365 122.909 120.570 -0.042 0.000 2.337 107 I HA 0.448 4.348 4.170 -0.450 0.000 0.285 107 I C -0.711 175.479 176.117 0.121 0.000 1.041 107 I CA -0.749 60.557 61.300 0.009 0.000 1.199 107 I CB 1.052 39.100 38.000 0.080 0.000 1.370 107 I HN 0.094 nan 8.210 nan 0.000 0.470 108 L N 7.672 128.974 121.223 0.131 0.000 2.354 108 L HA 0.619 4.689 4.340 -0.450 0.000 0.264 108 L C -2.469 174.474 176.870 0.122 0.000 1.008 108 L CA -2.026 52.889 54.840 0.126 0.000 0.819 108 L CB 2.557 44.660 42.059 0.074 0.000 1.339 108 L HN 0.284 nan 8.230 nan 0.000 0.420 109 P HA 0.132 nan 4.420 nan 0.000 0.282 109 P C -1.197 176.132 177.300 0.049 0.000 1.262 109 P CA -0.481 62.646 63.100 0.046 0.000 0.773 109 P CB 0.413 32.098 31.700 -0.025 0.000 0.879 110 N N 5.738 124.467 118.700 0.048 0.000 2.411 110 N HA -0.013 4.458 4.740 -0.450 0.000 0.261 110 N C -1.266 174.268 175.510 0.040 0.000 1.248 110 N CA -0.725 52.352 53.050 0.045 0.000 0.885 110 N CB -0.281 38.229 38.487 0.038 0.000 1.062 110 N HN 0.354 nan 8.380 nan 0.000 0.471 111 P HA -0.192 nan 4.420 nan 0.000 0.217 111 P C 0.596 177.925 177.300 0.049 0.000 1.150 111 P CA 1.382 64.507 63.100 0.042 0.000 0.832 111 P CB 0.239 31.960 31.700 0.035 0.000 0.787 112 Q N -0.067 119.761 119.800 0.046 0.000 2.291 112 Q HA -0.053 4.017 4.340 -0.450 0.000 0.205 112 Q C 1.518 177.562 176.000 0.073 0.000 0.970 112 Q CA 1.721 57.554 55.803 0.050 0.000 0.876 112 Q CB -0.477 28.284 28.738 0.038 0.000 0.935 112 Q HN 0.392 nan 8.270 nan 0.000 0.455 113 S N -0.178 115.573 115.700 0.085 0.000 2.701 113 S HA 0.133 4.333 4.470 -0.450 0.000 0.242 113 S C 0.469 175.148 174.600 0.131 0.000 1.025 113 S CA -0.813 57.475 58.200 0.147 0.000 1.016 113 S CB 0.073 63.347 63.200 0.125 0.000 0.977 113 S HN 0.292 nan 8.310 nan 0.000 0.546 114 R N 0.962 121.494 120.500 0.054 0.000 2.734 114 R HA 0.421 4.492 4.340 -0.450 0.000 0.266 114 R C -0.750 175.483 176.300 -0.111 0.000 1.044 114 R CA -0.472 55.597 56.100 -0.052 0.000 1.128 114 R CB 0.203 30.482 30.300 -0.036 0.000 1.010 114 R HN 0.047 nan 8.270 nan 0.000 0.461 115 V N 3.230 122.953 119.914 -0.319 0.000 2.432 115 V HA 0.107 3.957 4.120 -0.450 0.000 0.271 115 V C 0.021 176.017 176.094 -0.164 0.000 1.046 115 V CA -0.607 61.460 62.300 -0.388 0.000 0.945 115 V CB 0.776 32.267 31.823 -0.554 0.000 0.992 115 V HN 0.802 nan 8.190 nan 0.000 0.471 116 C N 6.680 125.963 119.300 -0.028 0.000 2.295 116 C HA 0.537 4.728 4.460 -0.450 0.000 0.331 116 C C 0.437 175.433 174.990 0.010 0.000 1.280 116 C CA -1.056 57.964 59.018 0.005 0.000 1.746 116 C CB -0.094 27.679 27.740 0.054 0.000 2.328 116 C HN 0.729 nan 8.230 nan 0.000 0.521 117 L N 3.003 124.228 121.223 0.004 0.000 2.439 117 L HA 0.393 4.464 4.340 -0.450 0.000 0.269 117 L C 1.319 178.222 176.870 0.056 0.000 1.179 117 L CA 0.259 55.113 54.840 0.025 0.000 0.828 117 L CB 0.174 42.252 42.059 0.031 0.000 1.106 117 L HN 0.932 nan 8.230 nan 0.000 0.467 118 G N 1.495 110.337 108.800 0.071 0.000 2.546 118 G HA2 0.232 3.922 3.960 -0.450 0.000 0.239 118 G HA3 0.232 3.922 3.960 -0.450 0.000 0.239 118 G C 0.329 175.279 174.900 0.084 0.000 1.476 118 G CA -0.503 44.645 45.100 0.080 0.000 1.064 118 G HN 0.711 nan 8.290 nan 0.000 0.561 119 R N -0.025 120.528 120.500 0.087 0.000 2.767 119 R HA 0.356 4.426 4.340 -0.450 0.000 0.377 119 R C 1.324 177.677 176.300 0.088 0.000 1.151 119 R CA 0.129 56.278 56.100 0.082 0.000 1.046 119 R CB 0.786 31.129 30.300 0.073 0.000 1.404 119 R HN 0.368 nan 8.270 nan 0.000 0.580 120 A N 0.685 123.559 122.820 0.089 0.000 2.014 120 A HA -0.051 3.999 4.320 -0.450 0.000 0.218 120 A C 0.800 178.416 177.584 0.054 0.000 1.163 120 A CA 0.801 52.879 52.037 0.068 0.000 0.652 120 A CB 0.169 19.134 19.000 -0.059 0.000 0.808 120 A HN 0.323 nan 8.150 nan 0.000 0.449 121 Q N -0.113 119.731 119.800 0.074 0.000 2.241 121 Q HA 0.385 4.456 4.340 -0.450 0.000 0.254 121 Q C 0.644 176.677 176.000 0.054 0.000 0.917 121 Q CA 0.163 56.005 55.803 0.065 0.000 0.919 121 Q CB 1.417 30.217 28.738 0.103 0.000 1.237 121 Q HN 0.444 nan 8.270 nan 0.000 0.434 122 S N 1.248 116.970 115.700 0.037 0.000 2.511 122 S HA -0.034 4.167 4.470 -0.450 0.000 0.214 122 S C 1.238 175.857 174.600 0.032 0.000 0.997 122 S CA -0.070 58.148 58.200 0.031 0.000 0.908 122 S CB 0.305 63.515 63.200 0.017 0.000 0.803 122 S HN 0.595 nan 8.310 nan 0.000 0.504 123 Q N 1.242 121.066 119.800 0.040 0.000 2.167 123 Q HA 0.027 4.097 4.340 -0.450 0.000 0.202 123 Q C 0.637 176.663 176.000 0.043 0.000 0.970 123 Q CA 1.215 57.043 55.803 0.041 0.000 0.855 123 Q CB 0.086 28.855 28.738 0.052 0.000 0.911 123 Q HN 0.902 nan 8.270 nan 0.000 0.438 124 E N 0.426 120.657 120.200 0.052 0.000 2.407 124 E HA 0.154 4.235 4.350 -0.450 0.000 0.279 124 E C -1.585 175.048 176.600 0.056 0.000 1.012 124 E CA -0.741 55.690 56.400 0.051 0.000 0.800 124 E CB 1.334 31.067 29.700 0.055 0.000 1.276 124 E HN -0.063 nan 8.360 nan 0.000 0.452 125 D N 0.809 121.240 120.400 0.051 0.000 2.478 125 D HA 0.619 4.989 4.640 -0.450 0.000 0.269 125 D C 0.581 176.922 176.300 0.069 0.000 1.232 125 D CA 0.409 54.442 54.000 0.055 0.000 1.059 125 D CB 0.624 41.450 40.800 0.044 0.000 1.104 125 D HN 0.940 nan 8.370 nan 0.000 0.566 126 G N -0.711 108.133 108.800 0.074 0.000 2.697 126 G HA2 0.133 3.824 3.960 -0.450 0.000 0.686 126 G HA3 0.133 3.824 3.960 -0.450 0.000 0.686 126 G C -0.356 174.609 174.900 0.107 0.000 1.179 126 G CA -0.001 45.157 45.100 0.097 0.000 0.765 126 G HN 0.892 nan 8.290 nan 0.000 0.649 127 D N -0.784 119.690 120.400 0.124 0.000 2.440 127 D HA 0.194 4.564 4.640 -0.450 0.000 0.216 127 D C 0.223 176.593 176.300 0.118 0.000 1.150 127 D CA -0.399 53.663 54.000 0.104 0.000 0.832 127 D CB 0.051 40.903 40.800 0.087 0.000 0.992 127 D HN 0.517 nan 8.370 nan 0.000 0.502 128 Y N 1.154 121.472 120.300 0.030 0.000 2.336 128 Y HA 0.491 4.772 4.550 -0.448 0.000 0.335 128 Y C -0.678 175.228 175.900 0.010 0.000 1.046 128 Y CA -0.799 57.316 58.100 0.024 0.000 1.198 128 Y CB 0.612 39.104 38.460 0.054 0.000 1.182 128 Y HN 0.017 nan 8.280 nan 0.000 0.502 129 I N 6.153 126.309 120.570 -0.691 0.000 2.686 129 I HA 0.287 4.187 4.170 -0.450 0.000 0.295 129 I C -1.051 174.536 176.117 -0.883 0.000 1.114 129 I CA -0.924 59.999 61.300 -0.629 0.000 1.038 129 I CB 1.558 39.374 38.000 -0.307 0.000 1.238 129 I HN 0.613 nan 8.210 nan 0.000 0.420 130 N N 6.353 124.714 118.700 -0.564 0.000 2.671 130 N HA 0.453 4.924 4.740 -0.450 0.000 0.274 130 N C -1.224 174.159 175.510 -0.211 0.000 1.188 130 N CA 0.240 53.102 53.050 -0.315 0.000 1.065 130 N CB 0.168 38.629 38.487 -0.044 0.000 1.415 130 N HN 0.662 nan 8.380 nan 0.000 0.511 131 A N 2.879 125.548 122.820 -0.252 0.000 2.566 131 A HA 0.588 4.638 4.320 -0.450 0.000 0.297 131 A C -1.208 176.237 177.584 -0.230 0.000 1.059 131 A CA -0.900 51.008 52.037 -0.215 0.000 0.691 131 A CB 1.051 19.890 19.000 -0.268 0.000 1.282 131 A HN 0.581 nan 8.150 nan 0.000 0.401 132 N N -0.104 118.487 118.700 -0.183 0.000 2.240 132 N HA 0.605 5.075 4.740 -0.450 0.000 0.302 132 N C -1.489 173.914 175.510 -0.178 0.000 1.106 132 N CA -0.466 52.483 53.050 -0.169 0.000 0.778 132 N CB 1.019 39.483 38.487 -0.039 0.000 1.431 132 N HN 0.562 nan 8.380 nan 0.000 0.479 133 Y N 0.990 121.287 120.300 -0.005 0.000 2.511 133 Y HA 0.208 4.488 4.550 -0.450 0.000 0.332 133 Y C 0.235 176.159 175.900 0.039 0.000 1.177 133 Y CA 0.057 58.164 58.100 0.012 0.000 1.422 133 Y CB 0.382 38.840 38.460 -0.003 0.000 1.271 133 Y HN 0.211 nan 8.280 nan 0.000 0.550 134 I N 3.955 124.675 120.570 0.250 0.000 2.436 134 I HA 0.353 4.253 4.170 -0.450 0.000 0.289 134 I C 0.054 176.311 176.117 0.235 0.000 1.010 134 I CA -1.255 60.172 61.300 0.212 0.000 1.098 134 I CB 1.646 39.777 38.000 0.217 0.000 1.266 134 I HN 0.588 nan 8.210 nan 0.000 0.434 135 R N 2.531 123.126 120.500 0.158 0.000 2.641 135 R HA 0.489 4.559 4.340 -0.450 0.000 0.269 135 R C 0.717 177.138 176.300 0.202 0.000 1.074 135 R CA -0.036 56.139 56.100 0.126 0.000 1.133 135 R CB 0.851 31.189 30.300 0.062 0.000 1.029 135 R HN 0.868 nan 8.270 nan 0.000 0.488 136 G N 0.504 109.403 108.800 0.166 0.000 2.890 136 G HA2 0.086 3.776 3.960 -0.450 0.000 0.189 136 G HA3 0.086 3.776 3.960 -0.450 0.000 0.189 136 G C -1.217 173.785 174.900 0.169 0.000 1.342 136 G CA -0.587 44.664 45.100 0.251 0.000 1.026 136 G HN 0.576 nan 8.290 nan 0.000 0.579 137 Y N 0.850 121.184 120.300 0.057 0.000 2.895 137 Y HA 0.067 4.347 4.550 -0.451 0.000 0.334 137 Y C 0.849 176.751 175.900 0.003 0.000 1.261 137 Y CA 1.430 59.540 58.100 0.015 0.000 1.560 137 Y CB 0.207 38.667 38.460 -0.001 0.000 1.253 137 Y HN 0.630 nan 8.280 nan 0.000 0.582 138 D N 3.766 123.845 120.400 -0.534 0.000 3.012 138 D HA -0.202 4.168 4.640 -0.450 0.000 0.222 138 D C 1.012 177.227 176.300 -0.142 0.000 1.167 138 D CA 1.907 55.681 54.000 -0.376 0.000 0.854 138 D CB -1.421 39.184 40.800 -0.324 0.000 1.107 138 D HN 1.238 nan 8.370 nan 0.000 0.421 139 G N 0.009 108.760 108.800 -0.082 0.000 2.143 139 G HA2 -0.402 3.288 3.960 -0.450 0.000 0.249 139 G HA3 -0.402 3.288 3.960 -0.450 0.000 0.249 139 G C 0.337 175.230 174.900 -0.011 0.000 0.981 139 G CA 0.613 45.692 45.100 -0.034 0.000 0.665 139 G HN 0.617 nan 8.290 nan 0.000 0.528 140 K N 0.958 121.361 120.400 0.005 0.000 2.511 140 K HA 0.117 4.168 4.320 -0.450 0.000 0.280 140 K C 0.455 177.051 176.600 -0.006 0.000 1.008 140 K CA 0.151 56.441 56.287 0.005 0.000 1.050 140 K CB 0.277 32.792 32.500 0.025 0.000 0.889 140 K HN 0.285 nan 8.250 nan 0.000 0.484 141 E N 3.817 123.999 120.200 -0.030 0.000 2.383 141 E HA -0.015 4.065 4.350 -0.450 0.000 0.264 141 E C -0.196 176.368 176.600 -0.060 0.000 1.050 141 E CA 0.060 56.431 56.400 -0.048 0.000 0.896 141 E CB 0.712 30.362 29.700 -0.085 0.000 0.982 141 E HN 0.536 nan 8.360 nan 0.000 0.424 142 K N 0.178 120.556 120.400 -0.037 0.000 3.035 142 K HA -0.178 3.872 4.320 -0.450 0.000 0.262 142 K C 0.921 177.501 176.600 -0.034 0.000 1.024 142 K CA 0.239 56.523 56.287 -0.005 0.000 0.748 142 K CB -1.977 30.430 32.500 -0.155 0.000 1.247 142 K HN 0.233 nan 8.250 nan 0.000 0.482 143 V N -0.934 118.923 119.914 -0.096 0.000 2.453 143 V HA -0.151 3.699 4.120 -0.450 0.000 0.247 143 V C 1.012 176.752 176.094 -0.589 0.000 1.048 143 V CA 1.439 63.518 62.300 -0.368 0.000 1.049 143 V CB -0.456 31.083 31.823 -0.473 0.000 0.672 143 V HN 0.305 nan 8.190 nan 0.000 0.457 144 Y N -2.106 118.235 120.300 0.069 0.000 2.602 144 Y HA 0.715 4.999 4.550 -0.443 0.000 0.342 144 Y C -0.287 175.651 175.900 0.063 0.000 1.029 144 Y CA -1.233 56.904 58.100 0.062 0.000 1.080 144 Y CB 1.626 40.124 38.460 0.064 0.000 1.284 144 Y HN -0.178 nan 8.280 nan 0.000 0.485 145 I N 1.663 122.340 120.570 0.178 0.000 2.436 145 I HA 0.635 4.535 4.170 -0.450 0.000 0.289 145 I C -0.721 175.423 176.117 0.045 0.000 1.010 145 I CA -0.932 60.388 61.300 0.034 0.000 1.098 145 I CB 1.729 39.663 38.000 -0.109 0.000 1.266 145 I HN 0.731 nan 8.210 nan 0.000 0.434 146 A N 4.439 127.267 122.820 0.013 0.000 2.276 146 A HA 0.764 4.815 4.320 -0.450 0.000 0.316 146 A C -0.313 177.260 177.584 -0.019 0.000 1.229 146 A CA -0.337 51.705 52.037 0.008 0.000 0.851 146 A CB 1.261 20.264 19.000 0.004 0.000 1.165 146 A HN 0.637 nan 8.150 nan 0.000 0.513 147 T N 1.049 115.609 114.554 0.010 0.000 2.896 147 T HA 0.494 4.574 4.350 -0.450 0.000 0.297 147 T C -0.199 174.515 174.700 0.025 0.000 1.108 147 T CA -0.547 61.546 62.100 -0.013 0.000 1.004 147 T CB 1.155 69.994 68.868 -0.048 0.000 1.159 147 T HN 0.899 nan 8.240 nan 0.000 0.499 148 Q N 1.390 121.189 119.800 -0.001 0.000 2.471 148 Q HA 0.503 4.573 4.340 -0.450 0.000 0.223 148 Q C 0.581 176.541 176.000 -0.066 0.000 1.045 148 Q CA -0.666 55.150 55.803 0.022 0.000 0.956 148 Q CB -0.018 28.742 28.738 0.037 0.000 1.249 148 Q HN 0.741 nan 8.270 nan 0.000 0.549 149 G N 1.605 110.396 108.800 -0.015 0.000 2.343 149 G HA2 0.313 4.004 3.960 -0.450 0.000 0.254 149 G HA3 0.313 4.004 3.960 -0.450 0.000 0.254 149 G C -2.390 172.372 174.900 -0.229 0.000 1.277 149 G CA -1.018 44.011 45.100 -0.119 0.000 0.909 149 G HN 0.462 nan 8.290 nan 0.000 0.502 150 P HA 0.045 nan 4.420 nan 0.000 0.266 150 P C 0.227 177.418 177.300 -0.181 0.000 1.195 150 P CA 0.381 63.252 63.100 -0.381 0.000 0.768 150 P CB 0.606 31.884 31.700 -0.703 0.000 0.838 151 M N 4.965 124.494 119.600 -0.119 0.000 2.471 151 M HA 0.273 4.484 4.480 -0.450 0.000 0.309 151 M C -1.399 174.878 176.300 -0.038 0.000 1.186 151 M CA -2.079 53.182 55.300 -0.065 0.000 1.008 151 M CB 0.837 33.403 32.600 -0.057 0.000 1.551 151 M HN 0.197 nan 8.290 nan 0.000 0.477 152 P HA -0.180 nan 4.420 nan 0.000 0.216 152 P C 0.544 177.869 177.300 0.041 0.000 1.150 152 P CA 1.353 64.467 63.100 0.024 0.000 0.843 152 P CB -0.221 31.493 31.700 0.023 0.000 0.787 153 N N -1.253 117.463 118.700 0.027 0.000 2.521 153 N HA -0.048 4.422 4.740 -0.450 0.000 0.188 153 N C 0.799 176.338 175.510 0.048 0.000 1.146 153 N CA 1.375 54.450 53.050 0.043 0.000 0.893 153 N CB -1.106 37.400 38.487 0.032 0.000 0.975 153 N HN 0.209 nan 8.380 nan 0.000 0.451 154 T N -4.106 110.460 114.554 0.019 0.000 3.084 154 T HA 0.272 4.352 4.350 -0.450 0.000 0.270 154 T C 1.413 176.103 174.700 -0.016 0.000 1.008 154 T CA -0.262 61.843 62.100 0.009 0.000 0.900 154 T CB -0.217 68.638 68.868 -0.022 0.000 1.084 154 T HN -0.130 nan 8.240 nan 0.000 0.538 155 V N 1.802 121.714 119.914 -0.003 0.000 2.295 155 V HA -0.148 3.702 4.120 -0.450 0.000 0.246 155 V C 2.925 179.092 176.094 0.122 0.000 1.049 155 V CA 2.259 64.534 62.300 -0.041 0.000 1.024 155 V CB -0.915 30.909 31.823 0.000 0.000 0.648 155 V HN 0.544 nan 8.190 nan 0.000 0.447 156 S N -0.125 115.724 115.700 0.248 0.000 2.368 156 S HA -0.221 3.979 4.470 -0.450 0.000 0.225 156 S C 1.735 176.500 174.600 0.275 0.000 1.030 156 S CA 1.603 60.031 58.200 0.381 0.000 0.999 156 S CB -0.451 62.962 63.200 0.354 0.000 0.844 156 S HN 0.634 nan 8.310 nan 0.000 0.459 157 D N 0.824 121.313 120.400 0.149 0.000 2.104 157 D HA -0.117 4.254 4.640 -0.450 0.000 0.194 157 D C 1.593 177.871 176.300 -0.037 0.000 0.994 157 D CA 0.910 54.948 54.000 0.064 0.000 0.830 157 D CB -0.507 40.310 40.800 0.028 0.000 0.959 157 D HN 0.400 nan 8.370 nan 0.000 0.452 158 F N 0.014 119.805 119.950 -0.264 0.000 2.091 158 F HA -0.214 4.046 4.527 -0.445 0.000 0.299 158 F C 2.126 177.644 175.800 -0.469 0.000 1.103 158 F CA 1.665 59.374 58.000 -0.485 0.000 1.228 158 F CB -0.478 38.039 39.000 -0.806 0.000 0.984 158 F HN -0.009 nan 8.300 nan 0.000 0.477 159 W N 0.649 121.857 121.300 -0.154 0.000 2.436 159 W HA -0.067 4.321 4.660 -0.454 0.000 0.284 159 W C 2.556 178.580 176.519 -0.825 0.000 1.225 159 W CA 0.982 58.074 57.345 -0.422 0.000 1.271 159 W CB -0.488 28.792 29.460 -0.299 0.000 1.114 159 W HN 0.111 nan 8.180 nan 0.000 0.559 160 E N 0.794 120.742 120.200 -0.421 0.000 2.085 160 E HA -0.316 3.764 4.350 -0.450 0.000 0.194 160 E C 2.143 178.671 176.600 -0.119 0.000 0.994 160 E CA 1.810 58.086 56.400 -0.207 0.000 0.801 160 E CB -0.351 29.456 29.700 0.178 0.000 0.743 160 E HN 0.269 nan 8.360 nan 0.000 0.453 161 M N 0.167 119.641 119.600 -0.209 0.000 2.065 161 M HA -0.187 4.023 4.480 -0.450 0.000 0.259 161 M C 2.150 178.299 176.300 -0.252 0.000 1.069 161 M CA 1.592 56.745 55.300 -0.244 0.000 1.110 161 M CB -0.062 32.314 32.600 -0.374 0.000 1.328 161 M HN 0.096 nan 8.290 nan 0.000 0.405 162 V N 0.098 119.789 119.914 -0.371 0.000 2.287 162 V HA -0.339 3.512 4.120 -0.450 0.000 0.248 162 V C 2.124 178.185 176.094 -0.055 0.000 1.053 162 V CA 2.357 64.517 62.300 -0.233 0.000 1.027 162 V CB -1.117 30.602 31.823 -0.173 0.000 0.646 162 V HN 0.772 nan 8.190 nan 0.000 0.447 163 W N 1.025 122.203 121.300 -0.204 0.000 2.353 163 W HA -0.269 4.139 4.660 -0.421 0.000 0.319 163 W C 2.667 179.155 176.519 -0.051 0.000 1.207 163 W CA 2.341 59.621 57.345 -0.108 0.000 1.291 163 W CB -0.396 28.971 29.460 -0.155 0.000 1.159 163 W HN 0.443 nan 8.180 nan 0.000 0.478 164 Q N -0.014 119.831 119.800 0.076 0.000 2.167 164 Q HA -0.184 3.886 4.340 -0.450 0.000 0.202 164 Q C 1.279 177.248 176.000 -0.051 0.000 0.970 164 Q CA 1.519 57.343 55.803 0.035 0.000 0.855 164 Q CB -0.429 28.371 28.738 0.104 0.000 0.911 164 Q HN 0.130 nan 8.270 nan 0.000 0.438 165 E N 0.845 121.006 120.200 -0.065 0.000 2.479 165 E HA 0.007 4.087 4.350 -0.450 0.000 0.193 165 E C -0.511 176.046 176.600 -0.073 0.000 1.049 165 E CA 0.175 56.550 56.400 -0.041 0.000 0.870 165 E CB 0.272 29.960 29.700 -0.020 0.000 0.944 165 E HN 0.445 nan 8.360 nan 0.000 0.492 166 E N 0.117 120.231 120.200 -0.142 0.000 2.320 166 E HA -0.159 3.921 4.350 -0.450 0.000 0.234 166 E C -0.623 175.920 176.600 -0.094 0.000 1.183 166 E CA 0.098 56.406 56.400 -0.153 0.000 0.713 166 E CB -1.538 28.108 29.700 -0.090 0.000 1.226 166 E HN -0.032 nan 8.360 nan 0.000 0.382 167 V N 1.463 121.325 119.914 -0.086 0.000 2.555 167 V HA 0.048 3.898 4.120 -0.450 0.000 0.286 167 V C 1.387 177.473 176.094 -0.012 0.000 1.044 167 V CA 1.109 63.380 62.300 -0.049 0.000 1.026 167 V CB 1.590 33.372 31.823 -0.069 0.000 0.981 167 V HN 0.457 nan 8.190 nan 0.000 0.480 168 S N 3.951 119.651 115.700 0.000 0.000 2.559 168 S HA 0.386 4.586 4.470 -0.450 0.000 0.226 168 S C -0.275 174.356 174.600 0.050 0.000 1.000 168 S CA -0.212 58.005 58.200 0.028 0.000 0.948 168 S CB 0.284 63.489 63.200 0.008 0.000 0.870 168 S HN 0.447 nan 8.310 nan 0.000 0.497 169 L N 1.198 122.446 121.223 0.040 0.000 2.470 169 L HA 0.664 4.734 4.340 -0.450 0.000 0.268 169 L C -1.898 174.990 176.870 0.031 0.000 0.964 169 L CA -0.750 54.111 54.840 0.036 0.000 0.839 169 L CB 1.798 43.864 42.059 0.012 0.000 1.276 169 L HN 0.207 nan 8.230 nan 0.000 0.403 170 I N 5.264 125.850 120.570 0.026 0.000 2.433 170 I HA 0.548 4.448 4.170 -0.450 0.000 0.292 170 I C -0.873 175.110 176.117 -0.223 0.000 1.001 170 I CA -0.933 60.367 61.300 -0.001 0.000 1.119 170 I CB 2.078 40.201 38.000 0.205 0.000 1.289 170 I HN 0.239 nan 8.210 nan 0.000 0.438 171 V N 6.935 126.688 119.914 -0.267 0.000 2.378 171 V HA 0.409 4.259 4.120 -0.450 0.000 0.288 171 V C -0.158 175.610 176.094 -0.543 0.000 1.016 171 V CA -0.493 61.529 62.300 -0.463 0.000 0.840 171 V CB 1.571 33.014 31.823 -0.634 0.000 0.994 171 V HN 0.712 nan 8.190 nan 0.000 0.431 172 M N 6.809 126.051 119.600 -0.598 0.000 2.205 172 M HA 0.668 4.879 4.480 -0.450 0.000 0.344 172 M C -1.779 174.298 176.300 -0.371 0.000 1.085 172 M CA -0.434 54.444 55.300 -0.703 0.000 1.001 172 M CB 1.253 33.524 32.600 -0.548 0.000 1.626 172 M HN 0.528 nan 8.290 nan 0.000 0.442 173 L N 4.497 125.521 121.223 -0.332 0.000 2.325 173 L HA 0.748 4.818 4.340 -0.450 0.000 0.281 173 L C -0.243 176.611 176.870 -0.027 0.000 1.004 173 L CA -0.391 54.395 54.840 -0.091 0.000 0.823 173 L CB 1.904 43.808 42.059 -0.259 0.000 1.236 173 L HN 0.789 nan 8.230 nan 0.000 0.415 174 T N 1.021 115.651 114.554 0.126 0.000 2.739 174 T HA 0.395 4.475 4.350 -0.450 0.000 0.303 174 T C -1.845 172.949 174.700 0.156 0.000 1.389 174 T CA -0.494 61.672 62.100 0.109 0.000 1.001 174 T CB 2.018 70.944 68.868 0.097 0.000 1.436 174 T HN 0.505 nan 8.240 nan 0.000 0.500 175 Q N 2.421 122.293 119.800 0.120 0.000 2.357 175 Q HA 0.569 4.640 4.340 -0.450 0.000 0.266 175 Q C -1.156 174.889 176.000 0.075 0.000 1.021 175 Q CA -0.431 55.429 55.803 0.096 0.000 0.784 175 Q CB 0.563 29.360 28.738 0.098 0.000 1.243 175 Q HN 0.644 nan 8.270 nan 0.000 0.465 176 L N 4.251 125.506 121.223 0.053 0.000 2.500 176 L HA 0.312 4.382 4.340 -0.450 0.000 0.272 176 L C 0.335 177.236 176.870 0.052 0.000 1.149 176 L CA 0.102 54.980 54.840 0.064 0.000 0.897 176 L CB 0.306 42.395 42.059 0.050 0.000 1.178 176 L HN 0.573 nan 8.230 nan 0.000 0.473 177 R N 1.702 122.241 120.500 0.065 0.000 2.912 177 R HA 0.408 4.479 4.340 -0.450 0.000 0.262 177 R C -0.737 175.594 176.300 0.052 0.000 1.057 177 R CA -0.695 55.435 56.100 0.051 0.000 0.981 177 R CB 1.511 31.843 30.300 0.053 0.000 1.201 177 R HN 0.384 nan 8.270 nan 0.000 0.484 178 E N 0.369 120.592 120.200 0.039 0.000 2.319 178 E HA 0.468 4.548 4.350 -0.450 0.000 0.268 178 E C 0.398 177.016 176.600 0.030 0.000 1.050 178 E CA 0.467 56.887 56.400 0.033 0.000 0.878 178 E CB 1.317 31.032 29.700 0.024 0.000 1.066 178 E HN 0.776 nan 8.360 nan 0.000 0.406 179 G N 2.205 111.019 108.800 0.023 0.000 2.445 179 G HA2 -0.205 3.485 3.960 -0.450 0.000 0.212 179 G HA3 -0.205 3.485 3.960 -0.450 0.000 0.212 179 G C -0.701 174.205 174.900 0.010 0.000 1.217 179 G CA -0.663 44.446 45.100 0.015 0.000 1.002 179 G HN 0.403 nan 8.290 nan 0.000 0.574 180 K N 1.441 121.846 120.400 0.009 0.000 2.382 180 K HA 0.366 4.417 4.320 -0.450 0.000 0.275 180 K C 0.055 176.667 176.600 0.020 0.000 1.009 180 K CA 0.192 56.481 56.287 0.004 0.000 0.970 180 K CB 0.529 33.032 32.500 0.005 0.000 0.934 180 K HN 0.460 nan 8.250 nan 0.000 0.479 181 E N 2.596 122.804 120.200 0.014 0.000 2.179 181 E HA 0.046 4.126 4.350 -0.450 0.000 0.275 181 E C 0.289 176.919 176.600 0.051 0.000 0.945 181 E CA -0.384 56.045 56.400 0.048 0.000 0.792 181 E CB 1.979 31.711 29.700 0.052 0.000 1.125 181 E HN 0.470 nan 8.360 nan 0.000 0.397 182 K N 1.306 121.751 120.400 0.075 0.000 2.057 182 K HA -0.064 3.987 4.320 -0.450 0.000 0.207 182 K C 0.084 176.723 176.600 0.064 0.000 1.049 182 K CA 0.969 57.299 56.287 0.071 0.000 0.931 182 K CB 0.199 32.757 32.500 0.097 0.000 0.714 182 K HN 0.455 nan 8.250 nan 0.000 0.440 183 C N 0.947 120.306 119.300 0.098 0.000 2.345 183 C HA 0.336 4.526 4.460 -0.450 0.000 0.323 183 C C 0.130 175.198 174.990 0.130 0.000 1.276 183 C CA -1.459 57.621 59.018 0.104 0.000 1.543 183 C CB 1.026 28.854 27.740 0.146 0.000 2.211 183 C HN 0.193 nan 8.230 nan 0.000 0.493 184 V N 4.157 124.113 119.914 0.071 0.000 2.901 184 V HA 0.012 3.863 4.120 -0.450 0.000 0.307 184 V C 0.574 176.701 176.094 0.055 0.000 1.084 184 V CA 0.427 62.748 62.300 0.035 0.000 1.184 184 V CB 0.251 32.074 31.823 -0.001 0.000 0.941 184 V HN 0.883 nan 8.190 nan 0.000 0.493 185 H N 7.339 126.176 119.070 -0.388 0.000 3.015 185 H HA 0.109 4.395 4.556 -0.449 0.000 0.268 185 H C -0.011 174.850 175.328 -0.778 0.000 1.113 185 H CA 0.379 55.798 56.048 -1.048 0.000 1.479 185 H CB 0.260 29.261 29.762 -1.268 0.000 1.493 185 H HN 0.877 nan 8.280 nan 0.000 0.486 186 Y N 1.386 121.439 120.300 -0.410 0.000 2.466 186 Y HA 0.115 4.395 4.550 -0.451 0.000 0.272 186 Y C -0.136 175.835 175.900 0.117 0.000 1.169 186 Y CA -1.373 56.620 58.100 -0.179 0.000 1.285 186 Y CB -0.339 37.919 38.460 -0.336 0.000 1.078 186 Y HN 0.432 nan 8.280 nan 0.000 0.523 187 W N 1.477 122.667 121.300 -0.183 0.000 2.639 187 W HA 0.823 5.213 4.660 -0.450 0.000 0.347 187 W C -2.980 173.616 176.519 0.128 0.000 1.067 187 W CA -3.139 54.233 57.345 0.044 0.000 1.218 187 W CB 0.456 29.750 29.460 -0.276 0.000 1.393 187 W HN -0.288 nan 8.180 nan 0.000 0.557 188 P HA 0.200 nan 4.420 nan 0.000 0.279 188 P C 0.444 177.841 177.300 0.162 0.000 1.252 188 P CA -0.156 63.035 63.100 0.152 0.000 0.811 188 P CB 1.791 33.575 31.700 0.139 0.000 1.035 189 T N -0.312 114.295 114.554 0.087 0.000 2.812 189 T HA -0.058 4.023 4.350 -0.450 0.000 0.264 189 T C 1.341 176.097 174.700 0.094 0.000 1.042 189 T CA 1.456 63.619 62.100 0.106 0.000 1.140 189 T CB 0.052 68.956 68.868 0.060 0.000 0.870 189 T HN 0.452 nan 8.240 nan 0.000 0.445 190 E N -0.540 119.699 120.200 0.065 0.000 3.203 190 E HA 0.328 4.408 4.350 -0.450 0.000 0.200 190 E C 0.076 176.699 176.600 0.038 0.000 1.089 190 E CA -0.265 56.164 56.400 0.049 0.000 1.430 190 E CB 1.018 30.735 29.700 0.029 0.000 1.328 190 E HN 0.530 nan 8.360 nan 0.000 0.580 191 E N -0.024 120.184 120.200 0.013 0.000 2.321 191 E HA 0.338 4.419 4.350 -0.450 0.000 0.281 191 E C -1.749 174.812 176.600 -0.065 0.000 0.910 191 E CA -0.306 56.085 56.400 -0.016 0.000 0.770 191 E CB 1.407 31.093 29.700 -0.023 0.000 1.225 191 E HN 0.006 nan 8.360 nan 0.000 0.417 192 E N 1.591 121.713 120.200 -0.130 0.000 2.408 192 E HA 0.398 4.478 4.350 -0.450 0.000 0.275 192 E C -1.214 175.106 176.600 -0.468 0.000 0.935 192 E CA -0.793 55.410 56.400 -0.327 0.000 0.775 192 E CB 2.254 31.666 29.700 -0.480 0.000 1.277 192 E HN 0.397 nan 8.360 nan 0.000 0.455 193 T N 1.499 115.753 114.554 -0.499 0.000 2.794 193 T HA 0.540 4.621 4.350 -0.450 0.000 0.280 193 T C -0.944 173.458 174.700 -0.496 0.000 0.987 193 T CA -0.425 61.452 62.100 -0.372 0.000 0.993 193 T CB 0.185 68.950 68.868 -0.173 0.000 0.939 193 T HN 0.212 nan 8.240 nan 0.000 0.449 194 Y N 1.716 122.086 120.300 0.116 0.000 2.363 194 Y HA 0.517 4.797 4.550 -0.451 0.000 0.325 194 Y C 1.163 177.210 175.900 0.246 0.000 0.984 194 Y CA -0.489 57.740 58.100 0.214 0.000 1.248 194 Y CB 1.102 39.777 38.460 0.357 0.000 1.116 194 Y HN 1.001 nan 8.280 nan 0.000 0.470 195 G N 4.025 112.981 108.800 0.260 0.000 2.651 195 G HA2 -0.322 3.368 3.960 -0.450 0.000 0.315 195 G HA3 -0.322 3.368 3.960 -0.450 0.000 0.315 195 G C -1.462 173.438 174.900 0.000 0.000 1.258 195 G CA 0.263 45.448 45.100 0.142 0.000 1.002 195 G HN 0.546 nan 8.290 nan 0.000 0.551 196 P HA 0.310 nan 4.420 nan 0.000 0.253 196 P C -0.265 176.760 177.300 -0.458 0.000 1.260 196 P CA 0.339 63.219 63.100 -0.367 0.000 0.800 196 P CB -0.088 31.360 31.700 -0.421 0.000 1.162 197 F N 0.441 120.438 119.950 0.078 0.000 2.444 197 F HA 0.447 4.702 4.527 -0.453 0.000 0.342 197 F C 0.857 176.643 175.800 -0.024 0.000 1.121 197 F CA -0.949 57.067 58.000 0.027 0.000 0.997 197 F CB 1.586 40.628 39.000 0.070 0.000 1.130 197 F HN -0.238 nan 8.300 nan 0.000 0.454 198 Q N 4.202 124.058 119.800 0.093 0.000 2.290 198 Q HA 0.518 4.589 4.340 -0.450 0.000 0.259 198 Q C -1.267 174.728 176.000 -0.009 0.000 0.941 198 Q CA -0.541 55.263 55.803 0.002 0.000 0.912 198 Q CB 0.963 29.685 28.738 -0.026 0.000 1.244 198 Q HN 0.512 nan 8.270 nan 0.000 0.441 199 I N 3.985 124.521 120.570 -0.058 0.000 2.433 199 I HA 0.503 4.403 4.170 -0.450 0.000 0.292 199 I C -0.333 175.772 176.117 -0.020 0.000 1.001 199 I CA -0.486 60.758 61.300 -0.094 0.000 1.119 199 I CB 1.587 39.464 38.000 -0.205 0.000 1.289 199 I HN 0.697 nan 8.210 nan 0.000 0.438 200 R N 5.697 126.199 120.500 0.005 0.000 2.575 200 R HA 0.555 4.625 4.340 -0.450 0.000 0.293 200 R C -1.075 175.256 176.300 0.052 0.000 0.983 200 R CA -0.745 55.373 56.100 0.029 0.000 0.887 200 R CB 1.920 32.235 30.300 0.025 0.000 1.184 200 R HN 0.406 nan 8.270 nan 0.000 0.445 201 I N 4.740 125.349 120.570 0.065 0.000 2.452 201 I HA 0.029 3.929 4.170 -0.450 0.000 0.287 201 I C 1.014 177.167 176.117 0.059 0.000 1.079 201 I CA 0.179 61.523 61.300 0.074 0.000 1.387 201 I CB 1.366 39.418 38.000 0.087 0.000 1.404 201 I HN 0.674 nan 8.210 nan 0.000 0.522 202 Q N 2.933 122.769 119.800 0.060 0.000 2.165 202 Q HA 0.118 4.188 4.340 -0.450 0.000 0.197 202 Q C 0.175 176.205 176.000 0.049 0.000 0.952 202 Q CA 1.085 56.920 55.803 0.052 0.000 0.848 202 Q CB 0.456 29.227 28.738 0.055 0.000 0.931 202 Q HN 0.647 nan 8.270 nan 0.000 0.470 203 D N -1.461 118.970 120.400 0.053 0.000 2.622 203 D HA 0.474 4.844 4.640 -0.450 0.000 0.255 203 D C -1.514 174.817 176.300 0.052 0.000 1.246 203 D CA -0.422 53.607 54.000 0.049 0.000 0.795 203 D CB 1.807 42.634 40.800 0.045 0.000 1.369 203 D HN -0.039 nan 8.370 nan 0.000 0.425 204 M N 1.534 121.163 119.600 0.048 0.000 2.421 204 M HA 0.467 4.677 4.480 -0.450 0.000 0.287 204 M C -2.116 174.209 176.300 0.041 0.000 1.183 204 M CA -0.491 54.837 55.300 0.047 0.000 0.916 204 M CB 2.192 34.821 32.600 0.048 0.000 1.701 204 M HN 0.371 nan 8.290 nan 0.000 0.470 205 K N 2.090 122.516 120.400 0.042 0.000 2.508 205 K HA 0.623 4.673 4.320 -0.450 0.000 0.260 205 K C -1.588 175.022 176.600 0.017 0.000 0.949 205 K CA -0.986 55.318 56.287 0.029 0.000 0.834 205 K CB 2.113 34.632 32.500 0.032 0.000 1.365 205 K HN 0.462 nan 8.250 nan 0.000 0.437 206 E N 1.614 121.806 120.200 -0.013 0.000 2.175 206 E HA 0.333 4.414 4.350 -0.450 0.000 0.278 206 E C -0.601 175.929 176.600 -0.117 0.000 0.969 206 E CA -0.633 55.734 56.400 -0.055 0.000 0.796 206 E CB 1.678 31.349 29.700 -0.047 0.000 1.104 206 E HN 0.614 nan 8.360 nan 0.000 0.395 207 C N 2.802 121.952 119.300 -0.249 0.000 2.668 207 C HA 0.522 4.713 4.460 -0.450 0.000 0.355 207 C C -2.280 172.467 174.990 -0.405 0.000 1.277 207 C CA -1.743 57.034 59.018 -0.402 0.000 1.787 207 C CB 1.095 28.354 27.740 -0.802 0.000 2.233 207 C HN 0.544 nan 8.230 nan 0.000 0.495 208 P HA 0.199 nan 4.420 nan 0.000 0.271 208 P C 0.112 177.264 177.300 -0.247 0.000 1.233 208 P CA 0.884 63.848 63.100 -0.226 0.000 0.764 208 P CB 0.062 31.687 31.700 -0.126 0.000 0.825 209 E N 0.327 120.397 120.200 -0.217 0.000 3.799 209 E HA -0.245 3.835 4.350 -0.450 0.000 0.320 209 E C -0.406 176.044 176.600 -0.251 0.000 0.760 209 E CA 1.056 57.281 56.400 -0.293 0.000 1.153 209 E CB -1.531 27.971 29.700 -0.330 0.000 1.589 209 E HN 0.695 nan 8.360 nan 0.000 0.448 210 Y N -2.870 117.362 120.300 -0.113 0.000 2.552 210 Y HA 0.633 4.914 4.550 -0.448 0.000 0.337 210 Y C -0.616 175.271 175.900 -0.022 0.000 1.094 210 Y CA -1.086 56.988 58.100 -0.043 0.000 1.028 210 Y CB 1.284 39.814 38.460 0.118 0.000 1.321 210 Y HN -0.227 nan 8.280 nan 0.000 0.456 211 T N 3.006 117.666 114.554 0.177 0.000 2.794 211 T HA 0.572 4.652 4.350 -0.450 0.000 0.280 211 T C -0.849 173.952 174.700 0.169 0.000 0.987 211 T CA -0.701 61.464 62.100 0.108 0.000 0.993 211 T CB 1.461 70.347 68.868 0.029 0.000 0.939 211 T HN 0.580 nan 8.240 nan 0.000 0.449 212 V N 4.637 124.647 119.914 0.159 0.000 2.350 212 V HA 0.434 4.284 4.120 -0.450 0.000 0.276 212 V C 0.309 176.456 176.094 0.089 0.000 1.028 212 V CA -0.751 61.632 62.300 0.138 0.000 0.860 212 V CB 0.903 32.824 31.823 0.164 0.000 0.990 212 V HN 0.700 nan 8.190 nan 0.000 0.453 213 R N 3.567 124.120 120.500 0.089 0.000 2.460 213 R HA 0.525 4.595 4.340 -0.450 0.000 0.303 213 R C -0.742 175.618 176.300 0.099 0.000 0.968 213 R CA -0.736 55.404 56.100 0.068 0.000 0.889 213 R CB 1.592 31.885 30.300 -0.012 0.000 1.123 213 R HN 0.570 nan 8.270 nan 0.000 0.455 214 Q N 3.679 123.530 119.800 0.085 0.000 2.325 214 Q HA 0.394 4.464 4.340 -0.450 0.000 0.262 214 Q C -0.690 175.366 176.000 0.093 0.000 0.968 214 Q CA -0.297 55.560 55.803 0.091 0.000 0.877 214 Q CB 1.849 30.631 28.738 0.074 0.000 1.253 214 Q HN 0.463 nan 8.270 nan 0.000 0.448 215 L N 1.272 122.564 121.223 0.115 0.000 2.319 215 L HA 0.652 4.723 4.340 -0.450 0.000 0.267 215 L C 0.383 177.315 176.870 0.102 0.000 1.011 215 L CA -0.993 53.913 54.840 0.109 0.000 0.818 215 L CB 2.009 44.154 42.059 0.144 0.000 1.316 215 L HN 0.524 nan 8.230 nan 0.000 0.432 216 T N -0.652 113.951 114.554 0.082 0.000 2.829 216 T HA 0.660 4.741 4.350 -0.450 0.000 0.280 216 T C -0.631 174.119 174.700 0.083 0.000 0.999 216 T CA -0.563 61.595 62.100 0.096 0.000 0.983 216 T CB 2.114 71.035 68.868 0.088 0.000 0.968 216 T HN 0.531 nan 8.240 nan 0.000 0.446 217 I N 2.023 122.686 120.570 0.155 0.000 2.378 217 I HA 0.457 4.357 4.170 -0.450 0.000 0.291 217 I C -0.585 175.715 176.117 0.304 0.000 0.992 217 I CA -0.786 60.624 61.300 0.184 0.000 1.154 217 I CB 1.680 39.834 38.000 0.258 0.000 1.315 217 I HN 0.789 nan 8.210 nan 0.000 0.448 218 Q N 6.443 126.357 119.800 0.189 0.000 2.322 218 Q HA 0.314 4.385 4.340 -0.450 0.000 0.265 218 Q C -2.130 173.877 176.000 0.011 0.000 0.985 218 Q CA -0.730 55.151 55.803 0.129 0.000 0.849 218 Q CB 1.946 30.721 28.738 0.062 0.000 1.274 218 Q HN 0.695 nan 8.270 nan 0.000 0.449 219 Y N 4.097 124.155 120.300 -0.403 0.000 2.346 219 Y HA 0.202 4.480 4.550 -0.454 0.000 0.332 219 Y C 0.081 175.760 175.900 -0.369 0.000 0.985 219 Y CA -0.166 57.536 58.100 -0.663 0.000 1.112 219 Y CB 1.077 38.620 38.460 -1.527 0.000 1.170 219 Y HN 1.013 nan 8.280 nan 0.000 0.447 220 Q N 2.046 121.383 119.800 -0.771 0.000 2.146 220 Q HA -0.391 3.680 4.340 -0.450 0.000 0.412 220 Q C 0.863 176.728 176.000 -0.225 0.000 0.668 220 Q CA 2.562 58.053 55.803 -0.520 0.000 0.931 220 Q CB -1.028 27.339 28.738 -0.617 0.000 2.824 220 Q HN 0.888 nan 8.270 nan 0.000 0.873 221 E N 1.386 121.511 120.200 -0.124 0.000 2.451 221 E HA 0.241 4.322 4.350 -0.450 0.000 0.194 221 E C -0.108 176.524 176.600 0.053 0.000 1.027 221 E CA 0.716 57.098 56.400 -0.030 0.000 0.914 221 E CB 0.450 30.138 29.700 -0.019 0.000 1.054 221 E HN 0.316 nan 8.360 nan 0.000 0.461 222 E N -0.115 120.154 120.200 0.115 0.000 2.212 222 E HA 0.594 4.675 4.350 -0.450 0.000 0.268 222 E C -0.729 176.089 176.600 0.364 0.000 0.902 222 E CA -0.722 55.850 56.400 0.287 0.000 0.779 222 E CB 1.225 31.232 29.700 0.512 0.000 1.172 222 E HN 0.244 nan 8.360 nan 0.000 0.409 223 R N 2.499 123.193 120.500 0.324 0.000 2.686 223 R HA 0.571 4.641 4.340 -0.450 0.000 0.286 223 R C -0.724 175.739 176.300 0.271 0.000 0.969 223 R CA -0.745 55.535 56.100 0.301 0.000 0.898 223 R CB 2.015 32.417 30.300 0.171 0.000 1.183 223 R HN 0.467 nan 8.270 nan 0.000 0.456 224 R N 0.230 120.896 120.500 0.277 0.000 2.740 224 R HA 0.343 4.413 4.340 -0.450 0.000 0.273 224 R C -1.056 175.328 176.300 0.139 0.000 0.998 224 R CA -0.799 55.389 56.100 0.147 0.000 0.900 224 R CB 2.359 32.690 30.300 0.051 0.000 1.223 224 R HN 0.438 nan 8.270 nan 0.000 0.466 225 S N 0.999 116.754 115.700 0.090 0.000 2.525 225 S HA 0.510 4.710 4.470 -0.450 0.000 0.278 225 S C -0.585 174.075 174.600 0.101 0.000 1.234 225 S CA -0.464 57.791 58.200 0.092 0.000 1.058 225 S CB 0.827 64.067 63.200 0.067 0.000 0.983 225 S HN 0.305 nan 8.310 nan 0.000 0.495 226 V N 5.549 125.543 119.914 0.134 0.000 2.577 226 V HA 0.456 4.307 4.120 -0.450 0.000 0.303 226 V C -0.178 176.018 176.094 0.168 0.000 1.042 226 V CA -0.966 61.434 62.300 0.166 0.000 0.872 226 V CB 1.805 33.786 31.823 0.265 0.000 0.998 226 V HN 0.892 nan 8.190 nan 0.000 0.423 227 K N 3.666 124.148 120.400 0.137 0.000 2.201 227 K HA 0.382 4.432 4.320 -0.450 0.000 0.278 227 K C -0.731 175.964 176.600 0.159 0.000 1.027 227 K CA -0.491 55.872 56.287 0.126 0.000 0.909 227 K CB 0.587 33.131 32.500 0.073 0.000 1.062 227 K HN 0.879 nan 8.250 nan 0.000 0.465 228 H N 5.797 124.897 119.070 0.050 0.000 2.539 228 H HA 0.327 4.612 4.556 -0.451 0.000 0.332 228 H C -1.154 174.137 175.328 -0.063 0.000 1.031 228 H CA -0.643 55.411 56.048 0.010 0.000 1.206 228 H CB 0.668 30.431 29.762 0.001 0.000 1.446 228 H HN 0.554 nan 8.280 nan 0.000 0.496 229 I N 6.719 127.070 120.570 -0.365 0.000 2.362 229 I HA 0.193 4.093 4.170 -0.450 0.000 0.289 229 I C -0.258 175.636 176.117 -0.372 0.000 0.994 229 I CA -0.583 60.561 61.300 -0.259 0.000 1.158 229 I CB 2.096 39.929 38.000 -0.279 0.000 1.315 229 I HN 0.331 nan 8.210 nan 0.000 0.451 230 L N 7.080 128.206 121.223 -0.162 0.000 2.283 230 L HA 0.448 4.518 4.340 -0.450 0.000 0.281 230 L C -1.045 175.857 176.870 0.052 0.000 1.033 230 L CA -0.609 54.154 54.840 -0.130 0.000 0.848 230 L CB 0.693 42.666 42.059 -0.144 0.000 1.226 230 L HN 0.475 nan 8.230 nan 0.000 0.429 231 F N 3.749 123.652 119.950 -0.078 0.000 2.421 231 F HA 0.202 4.459 4.527 -0.450 0.000 0.358 231 F C 1.114 176.955 175.800 0.068 0.000 1.115 231 F CA -0.077 57.952 58.000 0.049 0.000 1.160 231 F CB 1.284 40.304 39.000 0.032 0.000 1.123 231 F HN 0.559 nan 8.300 nan 0.000 0.508 232 S N 3.401 118.890 115.700 -0.353 0.000 2.557 232 S HA 0.380 4.580 4.470 -0.450 0.000 0.223 232 S C 0.686 175.168 174.600 -0.196 0.000 0.969 232 S CA 0.168 58.262 58.200 -0.177 0.000 0.927 232 S CB 0.423 63.550 63.200 -0.122 0.000 0.806 232 S HN 0.686 nan 8.310 nan 0.000 0.489 233 A N 0.908 123.489 122.820 -0.397 0.000 2.749 233 A HA 0.450 4.500 4.320 -0.450 0.000 0.299 233 A C -0.636 177.021 177.584 0.121 0.000 1.105 233 A CA -0.500 51.429 52.037 -0.180 0.000 0.987 233 A CB -0.135 18.684 19.000 -0.302 0.000 1.180 233 A HN 0.573 nan 8.150 nan 0.000 0.528 234 W N 1.958 123.324 121.300 0.110 0.000 2.485 234 W HA 0.442 4.832 4.660 -0.450 0.000 0.297 234 W C -3.334 173.208 176.519 0.038 0.000 0.999 234 W CA -3.106 54.322 57.345 0.139 0.000 1.512 234 W CB 1.368 30.967 29.460 0.232 0.000 1.322 234 W HN 0.135 nan 8.180 nan 0.000 0.419 235 P HA -0.039 nan 4.420 nan 0.000 0.271 235 P C -0.006 177.392 177.300 0.164 0.000 1.218 235 P CA 0.301 63.517 63.100 0.192 0.000 0.780 235 P CB 0.846 32.618 31.700 0.120 0.000 0.901 236 D N 2.298 122.693 120.400 -0.007 0.000 2.488 236 D HA -0.095 4.275 4.640 -0.450 0.000 0.238 236 D C 0.771 176.924 176.300 -0.245 0.000 1.138 236 D CA 0.949 54.782 54.000 -0.278 0.000 0.873 236 D CB -0.044 40.497 40.800 -0.431 0.000 1.183 236 D HN 0.517 nan 8.370 nan 0.000 0.458 237 H N 0.795 119.895 119.070 0.050 0.000 3.237 237 H HA -0.165 4.122 4.556 -0.449 0.000 0.231 237 H C 0.023 175.398 175.328 0.079 0.000 1.148 237 H CA 0.816 56.895 56.048 0.052 0.000 1.155 237 H CB -1.067 28.714 29.762 0.031 0.000 1.210 237 H HN 0.496 nan 8.280 nan 0.000 0.317 238 Q N 0.123 120.035 119.800 0.187 0.000 3.022 238 Q HA 0.602 4.673 4.340 -0.450 0.000 0.313 238 Q C 0.804 176.923 176.000 0.199 0.000 1.018 238 Q CA 0.027 55.917 55.803 0.147 0.000 0.799 238 Q CB 1.857 30.653 28.738 0.096 0.000 1.498 238 Q HN 0.336 nan 8.270 nan 0.000 0.494 239 T N -2.283 112.215 114.554 -0.093 0.000 2.942 239 T HA 0.707 4.787 4.350 -0.450 0.000 0.289 239 T C -2.542 171.720 174.700 -0.729 0.000 1.044 239 T CA -2.041 59.734 62.100 -0.541 0.000 1.023 239 T CB 1.406 69.676 68.868 -0.996 0.000 1.123 239 T HN 0.115 nan 8.240 nan 0.000 0.512 240 P HA 0.216 nan 4.420 nan 0.000 0.271 240 P C 0.779 177.818 177.300 -0.435 0.000 1.233 240 P CA -0.263 62.466 63.100 -0.617 0.000 0.789 240 P CB 0.458 31.856 31.700 -0.503 0.000 0.951 241 E N -0.401 119.696 120.200 -0.172 0.000 2.150 241 E HA -0.038 4.043 4.350 -0.450 0.000 0.193 241 E C 0.551 177.179 176.600 0.047 0.000 0.985 241 E CA 1.117 57.475 56.400 -0.071 0.000 0.814 241 E CB -0.233 29.446 29.700 -0.035 0.000 0.752 241 E HN 0.554 nan 8.360 nan 0.000 0.466 242 S N -1.962 113.807 115.700 0.115 0.000 2.546 242 S HA 0.681 4.881 4.470 -0.450 0.000 0.274 242 S C 0.427 175.240 174.600 0.355 0.000 1.121 242 S CA -0.319 58.022 58.200 0.234 0.000 0.887 242 S CB 2.067 65.349 63.200 0.135 0.000 1.094 242 S HN -0.008 nan 8.310 nan 0.000 0.474 243 A N 1.857 124.887 122.820 0.350 0.000 2.123 243 A HA 0.386 4.436 4.320 -0.450 0.000 0.214 243 A C 1.949 179.590 177.584 0.095 0.000 1.152 243 A CA 1.079 53.220 52.037 0.174 0.000 0.728 243 A CB -1.369 17.521 19.000 -0.182 0.000 0.814 243 A HN 1.242 nan 8.150 nan 0.000 0.464 244 G N 1.173 110.036 108.800 0.106 0.000 2.514 244 G HA2 -0.226 3.464 3.960 -0.450 0.000 0.217 244 G HA3 -0.226 3.464 3.960 -0.450 0.000 0.217 244 G C -0.219 174.766 174.900 0.142 0.000 1.198 244 G CA 1.441 46.598 45.100 0.094 0.000 0.780 244 G HN 0.487 nan 8.290 nan 0.000 0.565 245 P HA -0.071 nan 4.420 nan 0.000 0.215 245 P C 2.031 179.552 177.300 0.367 0.000 1.153 245 P CA 0.600 63.894 63.100 0.323 0.000 0.853 245 P CB -0.129 31.794 31.700 0.371 0.000 0.788 246 L N -0.871 120.478 121.223 0.210 0.000 2.042 246 L HA -0.146 3.924 4.340 -0.450 0.000 0.210 246 L C 2.098 178.992 176.870 0.039 0.000 1.076 246 L CA 1.828 56.659 54.840 -0.015 0.000 0.749 246 L CB -1.355 40.662 42.059 -0.071 0.000 0.893 246 L HN -0.108 nan 8.230 nan 0.000 0.432 247 L N -1.041 120.220 121.223 0.063 0.000 2.141 247 L HA -0.143 3.928 4.340 -0.450 0.000 0.209 247 L C 2.719 179.653 176.870 0.107 0.000 1.094 247 L CA 0.993 55.869 54.840 0.060 0.000 0.763 247 L CB -0.462 41.644 42.059 0.079 0.000 0.908 247 L HN 0.243 nan 8.230 nan 0.000 0.437 248 R N -0.327 120.271 120.500 0.165 0.000 2.115 248 R HA -0.156 3.914 4.340 -0.450 0.000 0.230 248 R C 2.194 178.624 176.300 0.217 0.000 1.111 248 R CA 1.004 57.237 56.100 0.221 0.000 0.976 248 R CB -0.392 30.082 30.300 0.290 0.000 0.870 248 R HN 0.183 nan 8.270 nan 0.000 0.445 249 L N 0.794 122.118 121.223 0.168 0.000 2.017 249 L HA -0.143 3.927 4.340 -0.450 0.000 0.208 249 L C 2.025 178.902 176.870 0.012 0.000 1.073 249 L CA 1.620 56.406 54.840 -0.090 0.000 0.745 249 L CB -0.408 41.574 42.059 -0.128 0.000 0.894 249 L HN -0.115 nan 8.230 nan 0.000 0.432 250 V N 0.360 120.335 119.914 0.102 0.000 2.332 250 V HA -0.328 3.522 4.120 -0.450 0.000 0.248 250 V C 2.844 178.963 176.094 0.042 0.000 1.055 250 V CA 1.728 64.070 62.300 0.070 0.000 1.038 250 V CB -1.509 30.258 31.823 -0.094 0.000 0.651 250 V HN 0.644 nan 8.190 nan 0.000 0.450 251 A N -0.113 122.740 122.820 0.055 0.000 1.902 251 A HA -0.260 3.790 4.320 -0.450 0.000 0.217 251 A C 2.201 179.818 177.584 0.055 0.000 1.181 251 A CA 2.036 54.113 52.037 0.066 0.000 0.623 251 A CB -0.511 18.547 19.000 0.096 0.000 0.818 251 A HN 0.565 nan 8.150 nan 0.000 0.443 252 E N -0.005 120.219 120.200 0.040 0.000 2.077 252 E HA -0.131 3.949 4.350 -0.450 0.000 0.193 252 E C 1.819 178.414 176.600 -0.008 0.000 0.989 252 E CA 1.622 58.027 56.400 0.008 0.000 0.800 252 E CB -0.425 29.196 29.700 -0.132 0.000 0.746 252 E HN 0.252 nan 8.360 nan 0.000 0.452 253 V N 1.420 121.333 119.914 -0.002 0.000 2.287 253 V HA -0.250 3.600 4.120 -0.450 0.000 0.248 253 V C 2.296 178.414 176.094 0.040 0.000 1.053 253 V CA 2.193 64.518 62.300 0.042 0.000 1.027 253 V CB -0.612 31.309 31.823 0.164 0.000 0.646 253 V HN 0.304 nan 8.190 nan 0.000 0.447 254 E N 0.447 120.668 120.200 0.035 0.000 2.118 254 E HA -0.224 3.857 4.350 -0.450 0.000 0.195 254 E C 2.303 178.912 176.600 0.015 0.000 0.992 254 E CA 1.818 58.229 56.400 0.018 0.000 0.804 254 E CB -0.292 29.416 29.700 0.012 0.000 0.741 254 E HN 0.823 nan 8.360 nan 0.000 0.458 255 E N 1.087 121.301 120.200 0.024 0.000 2.482 255 E HA 0.031 4.112 4.350 -0.450 0.000 0.196 255 E C 0.894 177.508 176.600 0.022 0.000 1.047 255 E CA 0.159 56.574 56.400 0.025 0.000 0.869 255 E CB -0.225 29.497 29.700 0.037 0.000 0.836 255 E HN 0.022 nan 8.360 nan 0.000 0.520 256 S N 2.676 118.387 115.700 0.019 0.000 2.481 256 S HA 0.402 4.602 4.470 -0.450 0.000 0.276 256 S C -2.148 172.458 174.600 0.010 0.000 1.247 256 S CA -0.993 57.217 58.200 0.017 0.000 1.053 256 S CB 1.051 64.260 63.200 0.013 0.000 0.925 256 S HN 0.331 nan 8.310 nan 0.000 0.491 257 P HA 0.194 nan 4.420 nan 0.000 0.271 257 P C -0.268 177.031 177.300 -0.001 0.000 1.218 257 P CA -0.371 62.731 63.100 0.004 0.000 0.780 257 P CB 0.455 32.159 31.700 0.007 0.000 0.901 258 E N 0.122 120.316 120.200 -0.011 0.000 2.338 258 E HA 0.168 4.248 4.350 -0.450 0.000 0.272 258 E C 0.477 177.066 176.600 -0.018 0.000 1.029 258 E CA 0.206 56.595 56.400 -0.018 0.000 0.872 258 E CB 0.383 30.067 29.700 -0.027 0.000 1.015 258 E HN 0.490 nan 8.360 nan 0.000 0.417 259 T N -0.767 113.776 114.554 -0.019 0.000 3.058 259 T HA 0.452 4.532 4.350 -0.450 0.000 0.278 259 T C 0.343 175.020 174.700 -0.039 0.000 0.974 259 T CA -0.406 61.683 62.100 -0.018 0.000 0.893 259 T CB 0.624 69.495 68.868 0.004 0.000 1.138 259 T HN 0.329 nan 8.240 nan 0.000 0.529 260 A N 0.789 123.575 122.820 -0.056 0.000 2.256 260 A HA 0.927 4.978 4.320 -0.450 0.000 0.318 260 A C 1.817 179.329 177.584 -0.121 0.000 1.103 260 A CA -0.198 51.787 52.037 -0.087 0.000 0.860 260 A CB 0.325 19.275 19.000 -0.085 0.000 1.182 260 A HN 0.440 nan 8.150 nan 0.000 0.501 261 A N -0.368 122.349 122.820 -0.171 0.000 1.933 261 A HA 0.073 4.124 4.320 -0.450 0.000 0.218 261 A C 0.747 177.971 177.584 -0.599 0.000 1.175 261 A CA 1.796 53.624 52.037 -0.348 0.000 0.628 261 A CB -0.661 18.124 19.000 -0.358 0.000 0.814 261 A HN 0.879 nan 8.150 nan 0.000 0.444 262 H N -1.844 117.189 119.070 -0.062 0.000 2.747 262 H HA 0.492 5.037 4.556 -0.019 0.000 0.371 262 H C -2.786 172.505 175.328 -0.062 0.000 1.161 262 H CA -2.333 53.681 56.048 -0.056 0.000 1.167 262 H CB 0.702 30.431 29.762 -0.055 0.000 1.732 262 H HN 0.000 nan 8.280 nan 0.000 0.544 263 P HA 0.158 nan 4.420 nan 0.000 0.267 263 P C 0.074 177.371 177.300 -0.004 0.000 1.205 263 P CA 0.086 63.188 63.100 0.003 0.000 0.765 263 P CB 0.772 32.464 31.700 -0.013 0.000 0.828 264 G N 3.079 111.864 108.800 -0.026 0.000 2.714 264 G HA2 0.655 4.345 3.960 -0.450 0.000 0.292 264 G HA3 0.655 4.345 3.960 -0.450 0.000 0.292 264 G C -3.006 171.869 174.900 -0.043 0.000 1.308 264 G CA -1.727 43.355 45.100 -0.030 0.000 0.964 264 G HN 0.233 nan 8.290 nan 0.000 0.484 265 P HA 0.275 nan 4.420 nan 0.000 0.272 265 P C -0.276 177.001 177.300 -0.038 0.000 1.223 265 P CA -0.242 62.839 63.100 -0.032 0.000 0.784 265 P CB 0.856 32.592 31.700 0.059 0.000 0.923 266 I N 1.427 121.966 120.570 -0.053 0.000 2.396 266 I HA 0.070 3.971 4.170 -0.450 0.000 0.289 266 I C 0.248 176.423 176.117 0.096 0.000 1.056 266 I CA -0.485 60.834 61.300 0.033 0.000 1.365 266 I CB 0.611 38.671 38.000 0.100 0.000 1.407 266 I HN -0.008 nan 8.210 nan 0.000 0.509 267 V N 7.950 127.888 119.914 0.041 0.000 2.488 267 V HA 0.204 4.055 4.120 -0.450 0.000 0.277 267 V C 0.170 176.299 176.094 0.058 0.000 1.046 267 V CA -0.294 62.028 62.300 0.038 0.000 0.986 267 V CB 1.366 33.173 31.823 -0.027 0.000 0.989 267 V HN 0.404 nan 8.190 nan 0.000 0.475 268 V N 5.673 125.624 119.914 0.062 0.000 2.540 268 V HA 0.623 4.473 4.120 -0.450 0.000 0.302 268 V C -0.554 175.553 176.094 0.022 0.000 1.035 268 V CA -0.669 61.607 62.300 -0.040 0.000 0.873 268 V CB 1.722 33.527 31.823 -0.030 0.000 0.992 268 V HN 1.167 nan 8.190 nan 0.000 0.428 269 H N 1.939 120.949 119.070 -0.101 0.000 2.980 269 H HA 0.915 5.200 4.556 -0.451 0.000 0.367 269 H C -0.582 174.683 175.328 -0.105 0.000 1.206 269 H CA -0.656 55.343 56.048 -0.081 0.000 1.126 269 H CB 1.797 31.528 29.762 -0.052 0.000 1.838 269 H HN 0.980 nan 8.280 nan 0.000 0.552 270 C N 0.061 119.398 119.300 0.062 0.000 3.320 270 C HA 0.615 4.806 4.460 -0.450 0.000 0.335 270 C C 1.787 176.833 174.990 0.093 0.000 1.430 270 C CA -0.159 58.864 59.018 0.008 0.000 1.271 270 C CB 1.107 28.748 27.740 -0.165 0.000 1.609 270 C HN 1.063 nan 8.230 nan 0.000 0.457 271 S N 0.674 116.421 115.700 0.079 0.000 2.380 271 S HA -0.216 3.985 4.470 -0.450 0.000 0.229 271 S C 1.812 176.545 174.600 0.222 0.000 1.050 271 S CA 3.138 61.425 58.200 0.146 0.000 1.100 271 S CB -0.684 62.607 63.200 0.152 0.000 0.984 271 S HN 1.803 nan 8.310 nan 0.000 0.434 272 A N -0.953 121.979 122.820 0.187 0.000 2.195 272 A HA 0.518 4.569 4.320 -0.450 0.000 0.210 272 A C 1.754 179.415 177.584 0.128 0.000 1.165 272 A CA 1.013 53.186 52.037 0.226 0.000 0.806 272 A CB -0.755 18.243 19.000 -0.002 0.000 0.847 272 A HN 1.590 nan 8.150 nan 0.000 0.482 273 G N -0.364 108.475 108.800 0.065 0.000 2.136 273 G HA2 -0.303 3.387 3.960 -0.450 0.000 0.242 273 G HA3 -0.303 3.387 3.960 -0.450 0.000 0.242 273 G C 0.721 175.633 174.900 0.021 0.000 0.989 273 G CA 0.909 46.033 45.100 0.040 0.000 0.682 273 G HN 1.275 nan 8.290 nan 0.000 0.522 274 I N -4.360 116.219 120.570 0.015 0.000 4.228 274 I HA 0.492 4.393 4.170 -0.450 0.000 0.298 274 I C 2.067 178.181 176.117 -0.006 0.000 1.206 274 I CA 0.891 62.208 61.300 0.029 0.000 1.322 274 I CB -0.466 37.600 38.000 0.111 0.000 1.411 274 I HN 0.038 nan 8.210 nan 0.000 0.454 275 G N 1.844 110.624 108.800 -0.033 0.000 2.547 275 G HA2 -0.064 3.626 3.960 -0.450 0.000 0.214 275 G HA3 -0.064 3.626 3.960 -0.450 0.000 0.214 275 G C 1.684 176.480 174.900 -0.174 0.000 1.254 275 G CA 0.651 45.722 45.100 -0.048 0.000 0.817 275 G HN 0.242 nan 8.290 nan 0.000 0.551 276 R N 0.308 120.577 120.500 -0.385 0.000 2.092 276 R HA -0.007 4.063 4.340 -0.450 0.000 0.231 276 R C 2.996 178.974 176.300 -0.536 0.000 1.119 276 R CA 1.698 57.313 56.100 -0.809 0.000 0.970 276 R CB -0.677 28.905 30.300 -1.196 0.000 0.864 276 R HN 0.538 nan 8.270 nan 0.000 0.440 277 T N -1.698 112.679 114.554 -0.296 0.000 2.720 277 T HA -0.111 3.969 4.350 -0.450 0.000 0.268 277 T C 2.159 176.802 174.700 -0.095 0.000 1.037 277 T CA 1.297 63.303 62.100 -0.157 0.000 1.144 277 T CB -0.755 68.058 68.868 -0.090 0.000 0.864 277 T HN 0.347 nan 8.240 nan 0.000 0.444 278 G N 0.216 108.966 108.800 -0.083 0.000 2.418 278 G HA2 -0.187 3.504 3.960 -0.450 0.000 0.217 278 G HA3 -0.187 3.504 3.960 -0.450 0.000 0.217 278 G C 1.869 176.761 174.900 -0.014 0.000 1.158 278 G CA 0.928 46.006 45.100 -0.036 0.000 0.771 278 G HN 0.626 nan 8.290 nan 0.000 0.545 279 C N -0.229 119.073 119.300 0.003 0.000 2.429 279 C HA 0.036 4.226 4.460 -0.450 0.000 0.277 279 C C 2.417 177.484 174.990 0.129 0.000 1.262 279 C CA 0.671 59.773 59.018 0.139 0.000 1.733 279 C CB -1.175 26.769 27.740 0.341 0.000 2.010 279 C HN 0.467 nan 8.230 nan 0.000 0.483 280 F N 1.686 121.596 119.950 -0.066 0.000 2.102 280 F HA -0.080 4.176 4.527 -0.452 0.000 0.298 280 F C 2.093 177.795 175.800 -0.162 0.000 1.105 280 F CA 1.610 59.569 58.000 -0.069 0.000 1.239 280 F CB -0.461 38.437 39.000 -0.170 0.000 0.991 280 F HN 0.142 nan 8.300 nan 0.000 0.474 281 I N 0.292 120.676 120.570 -0.309 0.000 2.252 281 I HA -0.274 3.626 4.170 -0.450 0.000 0.245 281 I C 2.690 178.543 176.117 -0.441 0.000 1.102 281 I CA 1.160 62.115 61.300 -0.575 0.000 1.385 281 I CB -0.962 36.676 38.000 -0.603 0.000 1.064 281 I HN 0.250 nan 8.210 nan 0.000 0.414 282 A N 0.391 123.061 122.820 -0.251 0.000 1.933 282 A HA -0.205 3.845 4.320 -0.450 0.000 0.218 282 A C 2.383 179.836 177.584 -0.218 0.000 1.175 282 A CA 2.432 54.371 52.037 -0.163 0.000 0.628 282 A CB -1.082 17.889 19.000 -0.049 0.000 0.814 282 A HN 0.384 nan 8.150 nan 0.000 0.444 283 T N -0.621 113.770 114.554 -0.271 0.000 2.708 283 T HA -0.156 3.924 4.350 -0.450 0.000 0.266 283 T C 2.177 176.629 174.700 -0.414 0.000 1.037 283 T CA 1.380 63.291 62.100 -0.315 0.000 1.146 283 T CB -0.263 68.434 68.868 -0.285 0.000 0.865 283 T HN 0.360 nan 8.240 nan 0.000 0.435 284 R N 0.944 121.113 120.500 -0.551 0.000 2.080 284 R HA 0.005 4.075 4.340 -0.450 0.000 0.236 284 R C 2.432 178.576 176.300 -0.259 0.000 1.137 284 R CA 1.481 57.305 56.100 -0.459 0.000 0.943 284 R CB -0.936 29.061 30.300 -0.504 0.000 0.846 284 R HN 0.455 nan 8.270 nan 0.000 0.431 285 I N -0.216 120.251 120.570 -0.172 0.000 2.286 285 I HA -0.198 3.702 4.170 -0.450 0.000 0.248 285 I C 2.449 178.542 176.117 -0.039 0.000 1.115 285 I CA 1.412 62.700 61.300 -0.020 0.000 1.392 285 I CB -0.712 37.294 38.000 0.010 0.000 1.065 285 I HN 0.318 nan 8.210 nan 0.000 0.418 286 G N 0.218 108.936 108.800 -0.136 0.000 2.446 286 G HA2 -0.263 3.428 3.960 -0.450 0.000 0.217 286 G HA3 -0.263 3.428 3.960 -0.450 0.000 0.217 286 G C 1.717 176.504 174.900 -0.189 0.000 1.168 286 G CA 1.069 46.078 45.100 -0.152 0.000 0.771 286 G HN 0.413 nan 8.290 nan 0.000 0.551 287 C N 0.141 119.215 119.300 -0.376 0.000 2.413 287 C HA -0.069 4.121 4.460 -0.450 0.000 0.276 287 C C 2.984 177.793 174.990 -0.301 0.000 1.248 287 C CA 1.145 59.749 59.018 -0.690 0.000 1.742 287 C CB -1.011 26.018 27.740 -1.184 0.000 2.017 287 C HN 0.542 nan 8.230 nan 0.000 0.481 288 Q N -0.054 119.626 119.800 -0.200 0.000 2.124 288 Q HA -0.217 3.854 4.340 -0.450 0.000 0.202 288 Q C 2.355 178.331 176.000 -0.039 0.000 0.977 288 Q CA 1.415 57.120 55.803 -0.163 0.000 0.850 288 Q CB -0.189 28.422 28.738 -0.212 0.000 0.901 288 Q HN 0.729 nan 8.270 nan 0.000 0.429 289 Q N 0.245 120.132 119.800 0.145 0.000 2.046 289 Q HA -0.124 3.946 4.340 -0.450 0.000 0.200 289 Q C 2.199 178.273 176.000 0.124 0.000 0.975 289 Q CA 0.977 56.927 55.803 0.244 0.000 0.836 289 Q CB -0.053 28.773 28.738 0.147 0.000 0.896 289 Q HN 0.377 nan 8.270 nan 0.000 0.428 290 L N 0.748 122.023 121.223 0.088 0.000 2.046 290 L HA -0.226 3.844 4.340 -0.450 0.000 0.208 290 L C 2.588 179.533 176.870 0.124 0.000 1.077 290 L CA 1.315 56.223 54.840 0.114 0.000 0.747 290 L CB -0.353 41.815 42.059 0.182 0.000 0.896 290 L HN 0.179 nan 8.230 nan 0.000 0.432 291 K N 0.081 120.575 120.400 0.157 0.000 2.057 291 K HA -0.156 3.894 4.320 -0.450 0.000 0.206 291 K C 2.049 178.670 176.600 0.035 0.000 1.050 291 K CA 1.338 57.687 56.287 0.104 0.000 0.935 291 K CB -0.036 32.539 32.500 0.126 0.000 0.715 291 K HN 0.267 nan 8.250 nan 0.000 0.439 292 A N 0.891 123.721 122.820 0.017 0.000 1.975 292 A HA -0.001 4.050 4.320 -0.450 0.000 0.215 292 A C 1.701 179.320 177.584 0.058 0.000 1.170 292 A CA 0.874 52.919 52.037 0.014 0.000 0.656 292 A CB -0.027 18.961 19.000 -0.021 0.000 0.821 292 A HN 0.304 nan 8.150 nan 0.000 0.449 293 R N -2.336 118.211 120.500 0.080 0.000 2.521 293 R HA 0.256 4.326 4.340 -0.450 0.000 0.289 293 R C 1.014 177.346 176.300 0.054 0.000 0.936 293 R CA 0.469 56.613 56.100 0.073 0.000 1.089 293 R CB 0.420 30.777 30.300 0.096 0.000 1.348 293 R HN 0.601 nan 8.270 nan 0.000 0.536 294 G N 2.773 111.604 108.800 0.053 0.000 2.203 294 G HA2 -0.324 3.366 3.960 -0.450 0.000 0.263 294 G HA3 -0.324 3.366 3.960 -0.450 0.000 0.263 294 G C -0.161 174.767 174.900 0.048 0.000 1.012 294 G CA 1.199 46.326 45.100 0.045 0.000 0.749 294 G HN 0.540 nan 8.290 nan 0.000 0.512 295 E N -2.579 117.649 120.200 0.046 0.000 2.445 295 E HA 0.751 4.832 4.350 -0.450 0.000 0.279 295 E C -1.570 175.042 176.600 0.020 0.000 1.018 295 E CA -1.065 55.355 56.400 0.033 0.000 0.816 295 E CB 2.349 32.070 29.700 0.035 0.000 1.356 295 E HN 0.836 nan 8.360 nan 0.000 0.462 296 V N 0.773 120.680 119.914 -0.011 0.000 2.851 296 V HA 0.340 4.190 4.120 -0.450 0.000 0.307 296 V C -1.970 174.091 176.094 -0.056 0.000 1.129 296 V CA -0.568 61.708 62.300 -0.039 0.000 0.932 296 V CB 2.046 33.822 31.823 -0.078 0.000 1.024 296 V HN 0.819 nan 8.190 nan 0.000 0.426 297 D N 5.309 125.682 120.400 -0.044 0.000 2.477 297 D HA 0.386 4.757 4.640 -0.450 0.000 0.239 297 D C 0.940 177.222 176.300 -0.029 0.000 1.102 297 D CA -0.183 53.802 54.000 -0.025 0.000 0.901 297 D CB 1.007 41.804 40.800 -0.004 0.000 1.026 297 D HN 0.503 nan 8.370 nan 0.000 0.515 298 I N 2.346 122.873 120.570 -0.072 0.000 2.252 298 I HA -0.197 3.704 4.170 -0.450 0.000 0.245 298 I C 2.166 178.358 176.117 0.124 0.000 1.102 298 I CA 0.369 61.617 61.300 -0.088 0.000 1.385 298 I CB -0.088 37.667 38.000 -0.407 0.000 1.064 298 I HN 0.358 nan 8.210 nan 0.000 0.414 299 L N 1.413 122.775 121.223 0.232 0.000 1.990 299 L HA -0.165 3.905 4.340 -0.450 0.000 0.213 299 L C 2.357 179.325 176.870 0.163 0.000 1.072 299 L CA 2.442 57.468 54.840 0.309 0.000 0.755 299 L CB -1.439 40.799 42.059 0.300 0.000 0.889 299 L HN 0.232 nan 8.230 nan 0.000 0.432 300 G N -0.559 108.290 108.800 0.081 0.000 2.442 300 G HA2 -0.260 3.430 3.960 -0.450 0.000 0.219 300 G HA3 -0.260 3.430 3.960 -0.450 0.000 0.219 300 G C 1.669 176.581 174.900 0.021 0.000 1.141 300 G CA 1.147 46.259 45.100 0.020 0.000 0.763 300 G HN 0.502 nan 8.290 nan 0.000 0.554 301 I N 0.299 120.885 120.570 0.027 0.000 2.127 301 I HA -0.188 3.712 4.170 -0.450 0.000 0.241 301 I C 2.790 178.935 176.117 0.046 0.000 1.075 301 I CA 0.753 62.063 61.300 0.016 0.000 1.334 301 I CB -0.258 37.738 38.000 -0.007 0.000 1.040 301 I HN 0.042 nan 8.210 nan 0.000 0.405 302 V N -0.094 119.886 119.914 0.110 0.000 2.343 302 V HA -0.310 3.541 4.120 -0.450 0.000 0.247 302 V C 2.557 178.696 176.094 0.075 0.000 1.051 302 V CA 1.699 64.079 62.300 0.134 0.000 1.036 302 V CB -0.648 31.342 31.823 0.279 0.000 0.654 302 V HN 0.577 nan 8.190 nan 0.000 0.451 303 C N -0.579 118.768 119.300 0.079 0.000 2.413 303 C HA -0.219 3.972 4.460 -0.450 0.000 0.276 303 C C 2.849 177.853 174.990 0.023 0.000 1.248 303 C CA 1.644 60.698 59.018 0.059 0.000 1.742 303 C CB -0.958 26.817 27.740 0.058 0.000 2.017 303 C HN 0.660 nan 8.230 nan 0.000 0.481 304 Q N 0.215 120.023 119.800 0.014 0.000 2.079 304 Q HA -0.134 3.936 4.340 -0.450 0.000 0.200 304 Q C 2.180 178.185 176.000 0.008 0.000 0.974 304 Q CA 1.352 57.157 55.803 0.004 0.000 0.840 304 Q CB -0.154 28.581 28.738 -0.005 0.000 0.898 304 Q HN 0.666 nan 8.270 nan 0.000 0.430 305 L N 0.294 121.522 121.223 0.009 0.000 2.042 305 L HA -0.229 3.841 4.340 -0.450 0.000 0.210 305 L C 2.680 179.542 176.870 -0.014 0.000 1.076 305 L CA 1.311 56.152 54.840 0.001 0.000 0.749 305 L CB -0.515 41.542 42.059 -0.003 0.000 0.893 305 L HN 0.222 nan 8.230 nan 0.000 0.432 306 R N 0.043 120.526 120.500 -0.028 0.000 2.115 306 R HA -0.078 3.992 4.340 -0.450 0.000 0.230 306 R C 2.244 178.513 176.300 -0.051 0.000 1.111 306 R CA 0.982 57.040 56.100 -0.070 0.000 0.976 306 R CB -0.436 29.803 30.300 -0.102 0.000 0.870 306 R HN 0.400 nan 8.270 nan 0.000 0.445 307 L N 0.815 122.026 121.223 -0.019 0.000 2.131 307 L HA -0.195 3.876 4.340 -0.450 0.000 0.210 307 L C 1.624 178.497 176.870 0.005 0.000 1.092 307 L CA 1.207 56.044 54.840 -0.005 0.000 0.759 307 L CB -0.327 41.735 42.059 0.004 0.000 0.903 307 L HN 0.089 nan 8.230 nan 0.000 0.435 308 D N -0.633 119.774 120.400 0.011 0.000 2.183 308 D HA 0.007 4.377 4.640 -0.450 0.000 0.205 308 D C 0.869 177.182 176.300 0.023 0.000 0.962 308 D CA 0.725 54.744 54.000 0.032 0.000 0.849 308 D CB 0.338 41.169 40.800 0.052 0.000 0.978 308 D HN 0.127 nan 8.370 nan 0.000 0.488 309 R N 0.030 120.529 120.500 -0.001 0.000 2.522 309 R HA 0.416 4.487 4.340 -0.450 0.000 0.273 309 R C -0.412 175.855 176.300 -0.055 0.000 1.133 309 R CA -0.437 55.661 56.100 -0.003 0.000 0.969 309 R CB 1.426 31.732 30.300 0.010 0.000 1.235 309 R HN -0.026 nan 8.270 nan 0.000 0.433 310 G N 1.066 109.825 108.800 -0.068 0.000 2.321 310 G HA2 0.320 4.011 3.960 -0.450 0.000 0.237 310 G HA3 0.320 4.011 3.960 -0.450 0.000 0.237 310 G C 1.016 175.624 174.900 -0.486 0.000 1.282 310 G CA 0.662 45.581 45.100 -0.302 0.000 0.886 310 G HN 1.170 nan 8.290 nan 0.000 0.528 311 G N 1.347 109.664 108.800 -0.805 0.000 2.159 311 G HA2 -0.268 3.423 3.960 -0.450 0.000 0.256 311 G HA3 -0.268 3.423 3.960 -0.450 0.000 0.256 311 G C 0.651 175.472 174.900 -0.131 0.000 0.977 311 G CA 0.365 45.103 45.100 -0.603 0.000 0.652 311 G HN 0.665 nan 8.290 nan 0.000 0.531 312 M N 0.604 120.142 119.600 -0.103 0.000 2.284 312 M HA 0.313 4.523 4.480 -0.450 0.000 0.351 312 M C 1.352 177.692 176.300 0.066 0.000 1.443 312 M CA 0.641 55.935 55.300 -0.010 0.000 1.031 312 M CB -0.744 31.844 32.600 -0.019 0.000 1.893 312 M HN 0.565 nan 8.290 nan 0.000 0.456 313 I N 1.922 122.557 120.570 0.108 0.000 8.455 313 I HA -0.335 3.565 4.170 -0.450 0.000 0.126 313 I C 0.831 177.137 176.117 0.314 0.000 1.855 313 I CA 0.237 61.663 61.300 0.211 0.000 2.041 313 I CB -0.532 37.664 38.000 0.327 0.000 3.831 313 I HN 0.813 nan 8.210 nan 0.000 0.170 314 Q N 3.692 123.639 119.800 0.245 0.000 2.259 314 Q HA 0.042 4.112 4.340 -0.450 0.000 0.201 314 Q C 0.813 177.013 176.000 0.334 0.000 0.938 314 Q CA 1.564 57.533 55.803 0.277 0.000 0.872 314 Q CB 0.558 29.417 28.738 0.201 0.000 0.971 314 Q HN 0.827 nan 8.270 nan 0.000 0.494 315 T N -4.261 110.349 114.554 0.094 0.000 2.907 315 T HA 0.663 4.744 4.350 -0.450 0.000 0.292 315 T C 0.682 174.968 174.700 -0.690 0.000 1.043 315 T CA -0.301 61.747 62.100 -0.086 0.000 1.003 315 T CB 1.636 70.509 68.868 0.009 0.000 1.084 315 T HN 0.087 nan 8.240 nan 0.000 0.483 316 A N 0.796 123.277 122.820 -0.565 0.000 1.940 316 A HA -0.101 3.949 4.320 -0.450 0.000 0.219 316 A C 2.158 179.615 177.584 -0.211 0.000 1.176 316 A CA 2.061 53.792 52.037 -0.510 0.000 0.631 316 A CB -1.100 17.865 19.000 -0.059 0.000 0.814 316 A HN 1.031 nan 8.150 nan 0.000 0.446 317 E N -0.352 119.789 120.200 -0.098 0.000 2.085 317 E HA -0.277 3.804 4.350 -0.450 0.000 0.194 317 E C 2.154 178.787 176.600 0.054 0.000 0.994 317 E CA 1.517 57.916 56.400 -0.002 0.000 0.801 317 E CB -0.173 29.534 29.700 0.013 0.000 0.743 317 E HN 0.790 nan 8.360 nan 0.000 0.453 318 Q N -0.783 119.032 119.800 0.024 0.000 2.084 318 Q HA -0.203 3.868 4.340 -0.450 0.000 0.202 318 Q C 1.973 178.078 176.000 0.175 0.000 0.978 318 Q CA 1.577 57.465 55.803 0.141 0.000 0.844 318 Q CB -0.262 28.563 28.738 0.146 0.000 0.898 318 Q HN 0.384 nan 8.270 nan 0.000 0.426 319 Y N 1.569 121.772 120.300 -0.162 0.000 2.181 319 Y HA -0.247 4.033 4.550 -0.450 0.000 0.288 319 Y C 2.078 178.051 175.900 0.121 0.000 1.146 319 Y CA 1.709 59.775 58.100 -0.057 0.000 1.164 319 Y CB 0.034 38.308 38.460 -0.310 0.000 0.982 319 Y HN 0.096 nan 8.280 nan 0.000 0.515 320 Q N -1.429 118.424 119.800 0.088 0.000 2.079 320 Q HA -0.191 3.879 4.340 -0.450 0.000 0.200 320 Q C 2.116 178.182 176.000 0.111 0.000 0.974 320 Q CA 1.800 57.618 55.803 0.026 0.000 0.840 320 Q CB -0.484 28.269 28.738 0.025 0.000 0.898 320 Q HN 0.528 nan 8.270 nan 0.000 0.430 321 F N 0.932 120.902 119.950 0.033 0.000 2.216 321 F HA -0.216 4.041 4.527 -0.450 0.000 0.300 321 F C 1.850 177.693 175.800 0.072 0.000 1.085 321 F CA 0.778 58.816 58.000 0.063 0.000 1.326 321 F CB -0.123 38.896 39.000 0.032 0.000 1.027 321 F HN 0.085 nan 8.300 nan 0.000 0.497 322 L N 0.179 121.469 121.223 0.111 0.000 2.042 322 L HA -0.254 3.816 4.340 -0.450 0.000 0.210 322 L C 2.186 178.940 176.870 -0.193 0.000 1.076 322 L CA 2.144 56.956 54.840 -0.046 0.000 0.749 322 L CB -1.203 40.842 42.059 -0.023 0.000 0.893 322 L HN 0.151 nan 8.230 nan 0.000 0.432 323 H N -2.189 116.738 119.070 -0.238 0.000 2.357 323 H HA -0.152 4.135 4.556 -0.449 0.000 0.301 323 H C 2.177 177.376 175.328 -0.215 0.000 1.082 323 H CA 1.805 57.714 56.048 -0.231 0.000 1.342 323 H CB -0.334 29.295 29.762 -0.221 0.000 1.389 323 H HN 0.585 nan 8.280 nan 0.000 0.511 324 H N 0.009 118.971 119.070 -0.179 0.000 2.319 324 H HA -0.140 4.147 4.556 -0.449 0.000 0.297 324 H C 1.906 177.020 175.328 -0.356 0.000 1.097 324 H CA 2.363 58.238 56.048 -0.288 0.000 1.285 324 H CB -0.360 29.170 29.762 -0.387 0.000 1.368 324 H HN 0.235 nan 8.280 nan 0.000 0.495 325 T N 0.767 114.937 114.554 -0.640 0.000 2.746 325 T HA -0.079 4.001 4.350 -0.450 0.000 0.267 325 T C 2.228 176.721 174.700 -0.345 0.000 1.039 325 T CA 1.399 63.159 62.100 -0.567 0.000 1.142 325 T CB -0.230 68.379 68.868 -0.433 0.000 0.866 325 T HN 0.248 nan 8.240 nan 0.000 0.444 326 L N 0.580 121.634 121.223 -0.282 0.000 2.156 326 L HA 0.052 4.122 4.340 -0.450 0.000 0.208 326 L C 3.007 179.802 176.870 -0.126 0.000 1.095 326 L CA 0.816 55.552 54.840 -0.174 0.000 0.770 326 L CB -0.606 41.323 42.059 -0.216 0.000 0.914 326 L HN 0.228 nan 8.230 nan 0.000 0.439 327 A N 0.157 122.857 122.820 -0.201 0.000 1.933 327 A HA -0.213 3.838 4.320 -0.450 0.000 0.218 327 A C 2.203 179.672 177.584 -0.191 0.000 1.175 327 A CA 1.480 53.410 52.037 -0.179 0.000 0.628 327 A CB -0.572 18.323 19.000 -0.175 0.000 0.814 327 A HN 0.310 nan 8.150 nan 0.000 0.444 328 L N -1.643 119.410 121.223 -0.283 0.000 2.017 328 L HA -0.137 3.933 4.340 -0.450 0.000 0.208 328 L C 2.294 179.089 176.870 -0.125 0.000 1.073 328 L CA 2.326 57.024 54.840 -0.236 0.000 0.745 328 L CB -0.928 40.931 42.059 -0.334 0.000 0.894 328 L HN 0.519 nan 8.230 nan 0.000 0.432 329 Y N 0.336 120.517 120.300 -0.198 0.000 2.128 329 Y HA -0.280 4.001 4.550 -0.449 0.000 0.284 329 Y C 2.402 178.234 175.900 -0.114 0.000 1.154 329 Y CA 1.939 59.954 58.100 -0.141 0.000 1.149 329 Y CB -0.713 37.660 38.460 -0.145 0.000 0.976 329 Y HN 0.264 nan 8.280 nan 0.000 0.505 330 A N 0.015 122.765 122.820 -0.118 0.000 1.940 330 A HA -0.155 3.895 4.320 -0.450 0.000 0.219 330 A C 2.456 179.922 177.584 -0.197 0.000 1.176 330 A CA 1.795 53.732 52.037 -0.165 0.000 0.631 330 A CB -1.703 17.250 19.000 -0.078 0.000 0.814 330 A HN 0.603 nan 8.150 nan 0.000 0.446 331 G N -1.390 107.309 108.800 -0.168 0.000 2.471 331 G HA2 -0.101 3.590 3.960 -0.450 0.000 0.219 331 G HA3 -0.101 3.590 3.960 -0.450 0.000 0.219 331 G C 1.464 176.269 174.900 -0.158 0.000 1.125 331 G CA 0.816 45.832 45.100 -0.140 0.000 0.775 331 G HN 0.661 nan 8.290 nan 0.000 0.548 332 Q N -0.642 119.021 119.800 -0.227 0.000 2.408 332 Q HA 0.297 4.368 4.340 -0.450 0.000 0.205 332 Q C 0.616 176.448 176.000 -0.280 0.000 0.919 332 Q CA -0.439 55.231 55.803 -0.221 0.000 0.932 332 Q CB 0.349 28.963 28.738 -0.206 0.000 1.058 332 Q HN 0.353 nan 8.270 nan 0.000 0.517 333 L N 2.720 123.721 121.223 -0.371 0.000 2.506 333 L HA 0.035 4.106 4.340 -0.450 0.000 0.281 333 L C -1.941 174.822 176.870 -0.177 0.000 1.228 333 L CA -1.436 53.204 54.840 -0.333 0.000 0.850 333 L CB -0.056 41.819 42.059 -0.307 0.000 1.110 333 L HN -0.039 nan 8.230 nan 0.000 0.496 334 P HA 0.018 nan 4.420 nan 0.000 0.271 334 P C 0.265 177.525 177.300 -0.066 0.000 1.218 334 P CA -0.241 62.810 63.100 -0.081 0.000 0.780 334 P CB 0.657 32.321 31.700 -0.059 0.000 0.901 335 E N 1.984 122.154 120.200 -0.051 0.000 2.051 335 E HA -0.209 3.871 4.350 -0.450 0.000 0.192 335 E C 0.450 177.033 176.600 -0.029 0.000 0.991 335 E CA 0.918 57.295 56.400 -0.038 0.000 0.799 335 E CB 0.126 29.808 29.700 -0.030 0.000 0.748 335 E HN 0.639 nan 8.360 nan 0.000 0.449 336 E N 0.000 120.185 120.200 -0.025 0.000 2.725 336 E HA 0.000 4.080 4.350 -0.450 0.000 0.291 336 E CA 0.000 56.385 56.400 -0.026 0.000 0.976 336 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 336 E HN 0.000 nan 8.360 nan 0.000 0.440