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 3njy_1_A DATA FIRST_RESID 8 DATA SEQUENCE LNPSARIMTF YPTMEEFRNF SRYIAYIESQ GAHRAGLAKV VPPKEWKPRA DATA SEQUENCE SYDDIDDLVI PAPIQQLVTG QSGLFTQYNI QKKAMTVREF RKIANSDKYC DATA SEQUENCE TPRYSEFEEL ERKYWKNLTF NPPIYGADVN GTLYEKHVDE WNIGRLRTIL DATA SEQUENCE DLVEKESGIT IEGVNTPYLY FGMWKTSFAW HTEDMDLYSI NYLHFGEPKS DATA SEQUENCE WYSVPPEHGK RLERLAKGFF PGSAQSCEAF LRHKMTLISP LMLKKYGIPF DATA SEQUENCE DKVTQEAGEF MITFPYGYHA GFNHGFNCAE STNFATRRWI EYGKQAVLCS DATA SEQUENCE CRKDMVKISM DVFVRKFQPE RYKLWKAGKD NTVIDHTLPT PEAAEFL 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.838 176.870 -0.053 0.000 1.165 8 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 8 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 9 N N 1.323 119.976 118.700 -0.078 0.000 2.844 9 N HA 0.275 5.019 4.740 0.006 0.000 0.268 9 N C -1.659 173.812 175.510 -0.064 0.000 1.574 9 N CA -1.837 51.163 53.050 -0.084 0.000 0.838 9 N CB 1.205 39.613 38.487 -0.131 0.000 1.177 9 N HN -0.093 nan 8.380 nan 0.000 0.495 10 P HA -0.143 nan 4.420 nan 0.000 0.215 10 P C 0.918 178.215 177.300 -0.006 0.000 1.153 10 P CA 1.236 64.325 63.100 -0.017 0.000 0.853 10 P CB 0.127 31.821 31.700 -0.010 0.000 0.788 11 S N -0.930 114.762 115.700 -0.013 0.000 2.603 11 S HA 0.323 4.797 4.470 0.006 0.000 0.220 11 S C 1.336 175.934 174.600 -0.002 0.000 0.967 11 S CA 0.373 58.570 58.200 -0.005 0.000 0.920 11 S CB -1.099 62.092 63.200 -0.016 0.000 0.773 11 S HN 0.291 nan 8.310 nan 0.000 0.529 12 A N 1.085 123.893 122.820 -0.021 0.000 2.748 12 A HA -0.197 4.126 4.320 0.006 0.000 0.297 12 A C 0.562 178.138 177.584 -0.013 0.000 1.508 12 A CA 0.738 52.756 52.037 -0.031 0.000 0.799 12 A CB -1.726 17.283 19.000 0.014 0.000 1.011 12 A HN 0.524 nan 8.150 nan 0.000 0.500 13 R N -0.704 119.781 120.500 -0.025 0.000 2.615 13 R HA 0.441 4.784 4.340 0.006 0.000 0.270 13 R C 0.560 176.852 176.300 -0.013 0.000 1.081 13 R CA -0.588 55.503 56.100 -0.015 0.000 1.154 13 R CB 0.313 30.597 30.300 -0.027 0.000 1.063 13 R HN 0.539 nan 8.270 nan 0.000 0.519 14 I N 3.898 124.473 120.570 0.008 0.000 2.494 14 I HA 0.007 4.181 4.170 0.006 0.000 0.289 14 I C 0.877 176.984 176.117 -0.017 0.000 1.106 14 I CA 0.445 61.756 61.300 0.019 0.000 1.369 14 I CB 0.238 38.258 38.000 0.033 0.000 1.410 14 I HN 0.232 nan 8.210 nan 0.000 0.523 15 M N 5.416 125.009 119.600 -0.013 0.000 2.291 15 M HA 0.342 4.825 4.480 0.006 0.000 0.324 15 M C -0.075 176.147 176.300 -0.130 0.000 1.148 15 M CA -0.054 55.167 55.300 -0.131 0.000 1.104 15 M CB 1.163 33.637 32.600 -0.209 0.000 1.483 15 M HN 0.421 nan 8.290 nan 0.000 0.467 16 T N 1.886 116.249 114.554 -0.318 0.000 2.848 16 T HA 0.676 5.029 4.350 0.006 0.000 0.285 16 T C -1.161 173.310 174.700 -0.383 0.000 0.995 16 T CA -0.466 61.500 62.100 -0.223 0.000 0.970 16 T CB 0.804 69.578 68.868 -0.156 0.000 0.976 16 T HN 0.322 nan 8.240 nan 0.000 0.441 17 F N 1.603 121.487 119.950 -0.111 0.000 2.540 17 F HA 0.509 5.040 4.527 0.005 0.000 0.317 17 F C -0.702 175.001 175.800 -0.162 0.000 1.104 17 F CA -1.078 56.948 58.000 0.043 0.000 0.913 17 F CB 1.701 40.847 39.000 0.244 0.000 1.170 17 F HN 0.536 nan 8.300 nan 0.000 0.450 18 Y N 3.190 123.640 120.300 0.250 0.000 2.842 18 Y HA 0.331 4.885 4.550 0.006 0.000 0.334 18 Y C -2.229 173.700 175.900 0.048 0.000 1.019 18 Y CA -2.375 55.777 58.100 0.087 0.000 1.258 18 Y CB 0.269 38.747 38.460 0.030 0.000 1.106 18 Y HN 0.266 nan 8.280 nan 0.000 0.545 19 P HA 0.110 nan 4.420 nan 0.000 0.275 19 P C 0.027 177.231 177.300 -0.161 0.000 1.227 19 P CA -0.264 62.753 63.100 -0.137 0.000 0.781 19 P CB 1.397 32.747 31.700 -0.583 0.000 0.906 20 T N -0.613 113.883 114.554 -0.097 0.000 2.868 20 T HA 0.131 4.485 4.350 0.006 0.000 0.292 20 T C 1.274 175.925 174.700 -0.081 0.000 1.028 20 T CA -0.649 61.406 62.100 -0.077 0.000 1.059 20 T CB 0.403 69.254 68.868 -0.028 0.000 0.991 20 T HN 0.225 nan 8.240 nan 0.000 0.531 21 M N 1.474 121.041 119.600 -0.055 0.000 2.337 21 M HA -0.019 4.464 4.480 0.006 0.000 0.261 21 M C 2.204 178.544 176.300 0.065 0.000 1.067 21 M CA 2.156 57.458 55.300 0.003 0.000 1.074 21 M CB -1.472 31.144 32.600 0.026 0.000 1.395 21 M HN 0.973 nan 8.290 nan 0.000 0.431 22 E N -0.283 119.937 120.200 0.033 0.000 2.086 22 E HA -0.100 4.253 4.350 0.006 0.000 0.190 22 E C 1.795 178.417 176.600 0.038 0.000 0.975 22 E CA 1.247 57.672 56.400 0.042 0.000 0.813 22 E CB -0.953 28.765 29.700 0.030 0.000 0.768 22 E HN 0.795 nan 8.360 nan 0.000 0.457 23 E N -0.893 119.306 120.200 -0.001 0.000 2.153 23 E HA -0.055 4.298 4.350 0.006 0.000 0.194 23 E C 1.842 178.388 176.600 -0.090 0.000 0.988 23 E CA 1.051 57.427 56.400 -0.040 0.000 0.811 23 E CB -0.204 29.429 29.700 -0.112 0.000 0.746 23 E HN 0.522 nan 8.360 nan 0.000 0.466 24 F N 1.481 121.258 119.950 -0.287 0.000 2.259 24 F HA -0.111 4.419 4.527 0.005 0.000 0.298 24 F C 2.666 178.472 175.800 0.011 0.000 1.088 24 F CA 1.510 59.312 58.000 -0.330 0.000 1.358 24 F CB -0.412 38.303 39.000 -0.475 0.000 1.040 24 F HN -0.124 nan 8.300 nan 0.000 0.505 25 R N 0.338 120.882 120.500 0.073 0.000 2.083 25 R HA -0.157 4.187 4.340 0.006 0.000 0.237 25 R C 1.126 177.441 176.300 0.025 0.000 1.137 25 R CA 1.741 57.877 56.100 0.060 0.000 0.951 25 R CB -1.861 28.487 30.300 0.080 0.000 0.851 25 R HN 0.361 nan 8.270 nan 0.000 0.434 26 N N -0.110 118.610 118.700 0.033 0.000 2.439 26 N HA 0.165 4.908 4.740 0.006 0.000 0.249 26 N C 0.146 175.630 175.510 -0.044 0.000 1.003 26 N CA -0.858 52.193 53.050 0.003 0.000 0.942 26 N CB 0.447 38.948 38.487 0.023 0.000 1.115 26 N HN 0.271 nan 8.380 nan 0.000 0.505 27 F N 3.832 123.562 119.950 -0.366 0.000 2.053 27 F HA -0.133 4.397 4.527 0.006 0.000 0.292 27 F C 2.354 177.834 175.800 -0.534 0.000 1.125 27 F CA 2.056 59.609 58.000 -0.744 0.000 1.193 27 F CB -0.710 37.604 39.000 -1.145 0.000 0.996 27 F HN 0.575 nan 8.300 nan 0.000 0.470 28 S N 0.824 116.241 115.700 -0.472 0.000 2.393 28 S HA -0.396 4.077 4.470 0.006 0.000 0.234 28 S C 2.251 176.662 174.600 -0.315 0.000 1.064 28 S CA 1.799 59.740 58.200 -0.431 0.000 1.088 28 S CB -1.141 61.956 63.200 -0.172 0.000 0.939 28 S HN 0.595 nan 8.310 nan 0.000 0.448 29 R N -0.482 119.935 120.500 -0.139 0.000 2.075 29 R HA -0.084 4.259 4.340 0.006 0.000 0.232 29 R C 2.331 178.673 176.300 0.069 0.000 1.126 29 R CA 1.420 57.553 56.100 0.055 0.000 0.963 29 R CB -0.471 29.909 30.300 0.134 0.000 0.858 29 R HN 0.551 nan 8.270 nan 0.000 0.435 30 Y N 0.809 120.998 120.300 -0.185 0.000 2.263 30 Y HA -0.129 4.424 4.550 0.006 0.000 0.292 30 Y C 1.905 177.640 175.900 -0.275 0.000 1.130 30 Y CA 1.060 59.060 58.100 -0.167 0.000 1.179 30 Y CB 0.040 38.479 38.460 -0.035 0.000 0.998 30 Y HN 0.027 nan 8.280 nan 0.000 0.532 31 I N 0.051 120.319 120.570 -0.502 0.000 2.264 31 I HA -0.317 3.856 4.170 0.006 0.000 0.248 31 I C 2.582 178.507 176.117 -0.320 0.000 1.111 31 I CA 1.554 62.547 61.300 -0.512 0.000 1.382 31 I CB -1.933 35.651 38.000 -0.692 0.000 1.060 31 I HN 0.291 nan 8.210 nan 0.000 0.418 32 A N 0.144 122.831 122.820 -0.221 0.000 1.933 32 A HA -0.271 4.052 4.320 0.006 0.000 0.218 32 A C 2.359 179.827 177.584 -0.194 0.000 1.175 32 A CA 1.461 53.458 52.037 -0.067 0.000 0.628 32 A CB -1.061 18.029 19.000 0.150 0.000 0.814 32 A HN 0.504 nan 8.150 nan 0.000 0.444 33 Y N 1.485 121.387 120.300 -0.663 0.000 2.200 33 Y HA -0.171 4.382 4.550 0.005 0.000 0.290 33 Y C 1.966 177.437 175.900 -0.715 0.000 1.137 33 Y CA 1.763 59.193 58.100 -1.117 0.000 1.163 33 Y CB -0.278 37.322 38.460 -1.433 0.000 0.988 33 Y HN 0.422 nan 8.280 nan 0.000 0.518 34 I N -2.058 117.908 120.570 -1.005 0.000 2.617 34 I HA -0.078 4.095 4.170 0.006 0.000 0.256 34 I C 1.704 177.581 176.117 -0.400 0.000 1.167 34 I CA 1.337 62.029 61.300 -1.013 0.000 1.469 34 I CB -0.553 36.680 38.000 -1.279 0.000 1.098 34 I HN 0.169 nan 8.210 nan 0.000 0.436 35 E N 2.115 122.177 120.200 -0.229 0.000 2.106 35 E HA -0.169 4.184 4.350 0.006 0.000 0.192 35 E C 2.404 178.992 176.600 -0.020 0.000 0.984 35 E CA 1.734 58.127 56.400 -0.011 0.000 0.806 35 E CB -0.110 29.520 29.700 -0.117 0.000 0.750 35 E HN 0.732 nan 8.360 nan 0.000 0.458 36 S N 0.719 116.324 115.700 -0.158 0.000 2.481 36 S HA -0.089 4.385 4.470 0.006 0.000 0.231 36 S C 1.734 176.259 174.600 -0.124 0.000 0.996 36 S CA 0.571 58.717 58.200 -0.090 0.000 0.942 36 S CB 0.086 63.262 63.200 -0.040 0.000 0.768 36 S HN 0.102 nan 8.310 nan 0.000 0.520 37 Q N 0.545 120.203 119.800 -0.236 0.000 2.425 37 Q HA 0.266 4.609 4.340 0.006 0.000 0.204 37 Q C 1.507 177.469 176.000 -0.064 0.000 0.933 37 Q CA 0.721 56.436 55.803 -0.146 0.000 0.939 37 Q CB 0.069 28.721 28.738 -0.142 0.000 1.044 37 Q HN 0.809 nan 8.270 nan 0.000 0.513 38 G N 0.332 109.098 108.800 -0.057 0.000 2.157 38 G HA2 -0.339 3.624 3.960 0.006 0.000 0.239 38 G HA3 -0.339 3.624 3.960 0.006 0.000 0.239 38 G C 1.061 175.774 174.900 -0.311 0.000 0.982 38 G CA 0.643 45.639 45.100 -0.174 0.000 0.650 38 G HN 0.462 nan 8.290 nan 0.000 0.527 39 A N 1.007 123.752 122.820 -0.125 0.000 1.917 39 A HA -0.151 4.173 4.320 0.006 0.000 0.219 39 A C 2.058 179.347 177.584 -0.492 0.000 1.182 39 A CA 2.407 54.385 52.037 -0.097 0.000 0.633 39 A CB -0.907 18.197 19.000 0.174 0.000 0.819 39 A HN 1.368 nan 8.150 nan 0.000 0.448 40 H N -0.746 117.800 119.070 -0.873 0.000 2.518 40 H HA -0.016 4.543 4.556 0.006 0.000 0.289 40 H C 1.771 176.703 175.328 -0.661 0.000 1.051 40 H CA 1.245 56.322 56.048 -1.618 0.000 1.280 40 H CB -0.469 28.562 29.762 -1.218 0.000 1.380 40 H HN 0.552 nan 8.280 nan 0.000 0.566 41 R N 0.676 120.675 120.500 -0.835 0.000 2.148 41 R HA 0.060 4.403 4.340 0.006 0.000 0.227 41 R C 2.441 178.628 176.300 -0.189 0.000 1.103 41 R CA 0.967 56.800 56.100 -0.445 0.000 0.983 41 R CB -0.046 30.020 30.300 -0.390 0.000 0.874 41 R HN 0.400 nan 8.270 nan 0.000 0.451 42 A N -0.071 122.649 122.820 -0.166 0.000 2.119 42 A HA 0.148 4.471 4.320 0.006 0.000 0.216 42 A C 1.708 179.343 177.584 0.085 0.000 1.152 42 A CA 1.167 53.200 52.037 -0.007 0.000 0.708 42 A CB -0.119 18.889 19.000 0.014 0.000 0.805 42 A HN 0.457 nan 8.150 nan 0.000 0.460 43 G N -2.547 106.289 108.800 0.060 0.000 2.268 43 G HA2 -0.128 3.835 3.960 0.006 0.000 0.240 43 G HA3 -0.128 3.835 3.960 0.006 0.000 0.240 43 G C -0.054 175.077 174.900 0.384 0.000 1.010 43 G CA 0.465 45.691 45.100 0.209 0.000 0.618 43 G HN 1.299 nan 8.290 nan 0.000 0.516 44 L N 0.052 121.479 121.223 0.340 0.000 2.505 44 L HA 0.903 5.247 4.340 0.006 0.000 0.259 44 L C -0.673 176.351 176.870 0.256 0.000 0.952 44 L CA -0.043 54.945 54.840 0.246 0.000 0.840 44 L CB 1.915 44.047 42.059 0.121 0.000 1.358 44 L HN 1.452 nan 8.230 nan 0.000 0.409 45 A N 3.572 126.515 122.820 0.204 0.000 2.549 45 A HA 0.717 5.040 4.320 0.006 0.000 0.297 45 A C -1.683 175.954 177.584 0.088 0.000 1.061 45 A CA -0.710 51.467 52.037 0.233 0.000 0.690 45 A CB 1.719 21.014 19.000 0.492 0.000 1.287 45 A HN 0.654 nan 8.150 nan 0.000 0.402 46 K N 1.268 121.721 120.400 0.089 0.000 2.164 46 K HA 0.706 5.030 4.320 0.006 0.000 0.258 46 K C -1.632 175.042 176.600 0.125 0.000 0.951 46 K CA -0.417 55.881 56.287 0.018 0.000 0.844 46 K CB 1.621 34.066 32.500 -0.092 0.000 1.099 46 K HN 0.457 nan 8.250 nan 0.000 0.435 47 V N 4.458 124.447 119.914 0.124 0.000 2.409 47 V HA 0.208 4.331 4.120 0.006 0.000 0.290 47 V C -0.586 175.503 176.094 -0.008 0.000 1.017 47 V CA -1.019 61.348 62.300 0.113 0.000 0.841 47 V CB 1.603 33.541 31.823 0.192 0.000 1.003 47 V HN 0.539 nan 8.190 nan 0.000 0.426 48 V N 8.244 128.015 119.914 -0.238 0.000 2.432 48 V HA 0.305 4.428 4.120 0.006 0.000 0.271 48 V C -1.826 174.132 176.094 -0.227 0.000 1.046 48 V CA -1.443 60.719 62.300 -0.229 0.000 0.945 48 V CB 1.316 32.904 31.823 -0.392 0.000 0.992 48 V HN 0.684 nan 8.190 nan 0.000 0.471 49 P HA 0.302 nan 4.420 nan 0.000 0.277 49 P C -2.731 174.291 177.300 -0.462 0.000 1.240 49 P CA -2.131 60.555 63.100 -0.690 0.000 0.798 49 P CB 0.079 31.392 31.700 -0.646 0.000 0.979 50 P HA -0.055 nan 4.420 nan 0.000 0.263 50 P C 0.908 178.153 177.300 -0.091 0.000 1.168 50 P CA 0.488 63.416 63.100 -0.287 0.000 0.759 50 P CB 0.189 31.699 31.700 -0.315 0.000 0.782 51 K N 2.949 123.333 120.400 -0.028 0.000 2.127 51 K HA -0.206 4.117 4.320 0.006 0.000 0.208 51 K C 1.577 178.199 176.600 0.036 0.000 1.047 51 K CA 1.616 57.914 56.287 0.018 0.000 0.927 51 K CB -0.275 32.231 32.500 0.011 0.000 0.716 51 K HN 0.599 nan 8.250 nan 0.000 0.450 52 E N -1.011 119.207 120.200 0.031 0.000 2.476 52 E HA -0.104 4.249 4.350 0.006 0.000 0.191 52 E C -0.366 176.277 176.600 0.072 0.000 1.064 52 E CA -0.133 56.288 56.400 0.035 0.000 0.866 52 E CB -0.318 29.397 29.700 0.025 0.000 0.952 52 E HN 0.271 nan 8.360 nan 0.000 0.492 53 W N 1.983 123.221 121.300 -0.102 0.000 2.351 53 W HA 0.324 4.987 4.660 0.006 0.000 0.311 53 W C -0.771 175.718 176.519 -0.049 0.000 1.168 53 W CA -0.250 57.044 57.345 -0.085 0.000 1.200 53 W CB 1.005 30.344 29.460 -0.201 0.000 1.221 53 W HN -0.395 nan 8.180 nan 0.000 0.519 54 K N 6.218 126.098 120.400 -0.867 0.000 2.535 54 K HA 0.290 4.613 4.320 0.006 0.000 0.251 54 K C -2.112 173.747 176.600 -1.234 0.000 0.942 54 K CA -1.059 54.690 56.287 -0.897 0.000 0.798 54 K CB 1.746 34.005 32.500 -0.400 0.000 1.267 54 K HN 0.519 nan 8.250 nan 0.000 0.434 55 P HA 0.121 nan 4.420 nan 0.000 0.245 55 P C -0.171 176.832 177.300 -0.494 0.000 1.203 55 P CA 0.342 62.861 63.100 -0.968 0.000 0.792 55 P CB 0.657 31.590 31.700 -1.279 0.000 0.997 56 R N -1.478 118.772 120.500 -0.415 0.000 2.680 56 R HA 0.582 4.925 4.340 0.006 0.000 0.269 56 R C 0.405 176.465 176.300 -0.399 0.000 1.026 56 R CA -0.236 55.649 56.100 -0.358 0.000 0.889 56 R CB 1.494 31.555 30.300 -0.398 0.000 1.241 56 R HN -0.222 nan 8.270 nan 0.000 0.463 57 A N 1.107 123.740 122.820 -0.312 0.000 1.855 57 A HA 0.085 4.408 4.320 0.006 0.000 0.213 57 A C 0.521 177.925 177.584 -0.300 0.000 1.195 57 A CA 1.327 53.215 52.037 -0.249 0.000 0.610 57 A CB 0.021 18.924 19.000 -0.160 0.000 0.837 57 A HN 0.437 nan 8.150 nan 0.000 0.444 58 S N -2.530 112.959 115.700 -0.351 0.000 2.546 58 S HA 0.552 5.025 4.470 0.006 0.000 0.272 58 S C -1.377 173.011 174.600 -0.354 0.000 1.140 58 S CA -0.577 57.431 58.200 -0.319 0.000 0.920 58 S CB 0.665 63.775 63.200 -0.150 0.000 1.083 58 S HN 0.240 nan 8.310 nan 0.000 0.476 59 Y N 2.291 122.550 120.300 -0.068 0.000 2.882 59 Y HA 0.339 4.892 4.550 0.005 0.000 0.361 59 Y C 0.813 176.633 175.900 -0.133 0.000 1.058 59 Y CA -0.633 57.403 58.100 -0.107 0.000 1.575 59 Y CB 0.117 38.432 38.460 -0.242 0.000 1.383 59 Y HN 0.555 nan 8.280 nan 0.000 0.515 60 D N -0.427 119.979 120.400 0.010 0.000 2.369 60 D HA -0.045 4.598 4.640 0.006 0.000 0.211 60 D C 0.921 177.225 176.300 0.006 0.000 1.077 60 D CA 0.526 54.523 54.000 -0.005 0.000 0.842 60 D CB 0.271 41.060 40.800 -0.019 0.000 0.947 60 D HN 0.536 nan 8.370 nan 0.000 0.509 61 D N 0.424 120.837 120.400 0.022 0.000 2.431 61 D HA -0.002 4.642 4.640 0.006 0.000 0.213 61 D C 1.639 177.965 176.300 0.043 0.000 1.130 61 D CA -0.109 53.904 54.000 0.022 0.000 0.834 61 D CB -0.030 40.776 40.800 0.011 0.000 0.985 61 D HN 0.346 nan 8.370 nan 0.000 0.504 62 I N -2.624 117.987 120.570 0.069 0.000 3.956 62 I HA 0.169 4.342 4.170 0.006 0.000 0.333 62 I C 0.411 176.557 176.117 0.049 0.000 1.302 62 I CA -0.101 61.252 61.300 0.088 0.000 1.122 62 I CB 0.168 38.273 38.000 0.176 0.000 1.013 62 I HN -0.403 nan 8.210 nan 0.000 0.405 63 D N 2.339 122.758 120.400 0.031 0.000 2.271 63 D HA -0.189 4.454 4.640 0.006 0.000 0.207 63 D C 1.157 177.451 176.300 -0.010 0.000 0.983 63 D CA 1.340 55.344 54.000 0.007 0.000 0.878 63 D CB -0.154 40.647 40.800 0.002 0.000 0.920 63 D HN 0.473 nan 8.370 nan 0.000 0.479 64 D N -0.683 119.716 120.400 -0.002 0.000 2.349 64 D HA 0.051 4.694 4.640 0.006 0.000 0.214 64 D C 0.417 176.711 176.300 -0.011 0.000 1.063 64 D CA -0.331 53.666 54.000 -0.006 0.000 0.847 64 D CB 0.042 40.843 40.800 0.002 0.000 0.933 64 D HN 0.107 nan 8.370 nan 0.000 0.513 65 L N 1.491 122.708 121.223 -0.011 0.000 2.525 65 L HA 0.030 4.373 4.340 0.006 0.000 0.278 65 L C -0.337 176.504 176.870 -0.048 0.000 1.218 65 L CA 0.116 54.950 54.840 -0.008 0.000 0.878 65 L CB 0.641 42.716 42.059 0.026 0.000 1.127 65 L HN -0.249 nan 8.230 nan 0.000 0.492 66 V N 7.093 126.994 119.914 -0.021 0.000 2.498 66 V HA 0.247 4.370 4.120 0.006 0.000 0.279 66 V C 0.487 176.561 176.094 -0.034 0.000 1.048 66 V CA -0.306 61.977 62.300 -0.030 0.000 0.967 66 V CB 1.101 32.918 31.823 -0.010 0.000 0.988 66 V HN 0.576 nan 8.190 nan 0.000 0.473 67 I N 7.381 127.916 120.570 -0.058 0.000 2.313 67 I HA 0.242 4.416 4.170 0.006 0.000 0.286 67 I C -1.521 174.577 176.117 -0.031 0.000 1.091 67 I CA -1.647 59.623 61.300 -0.050 0.000 1.216 67 I CB 1.311 39.258 38.000 -0.089 0.000 1.434 67 I HN 0.478 nan 8.210 nan 0.000 0.487 68 P HA -0.139 nan 4.420 nan 0.000 0.218 68 P C 0.355 177.644 177.300 -0.019 0.000 1.148 68 P CA 0.907 63.995 63.100 -0.021 0.000 0.822 68 P CB 0.362 32.048 31.700 -0.023 0.000 0.784 69 A N -1.658 121.141 122.820 -0.035 0.000 3.300 69 A HA 0.474 4.798 4.320 0.006 0.000 0.300 69 A C -2.823 174.746 177.584 -0.025 0.000 1.099 69 A CA -1.164 50.857 52.037 -0.026 0.000 0.846 69 A CB 0.096 19.073 19.000 -0.038 0.000 1.255 69 A HN -0.053 nan 8.150 nan 0.000 0.519 70 P HA 0.350 nan 4.420 nan 0.000 0.271 70 P C -0.366 176.973 177.300 0.065 0.000 1.218 70 P CA 0.005 63.137 63.100 0.054 0.000 0.780 70 P CB 0.793 32.565 31.700 0.119 0.000 0.901 71 I N 1.981 122.609 120.570 0.097 0.000 2.404 71 I HA 0.312 4.485 4.170 0.006 0.000 0.293 71 I C 0.374 176.568 176.117 0.128 0.000 0.992 71 I CA -0.660 60.700 61.300 0.100 0.000 1.149 71 I CB 1.324 39.385 38.000 0.101 0.000 1.315 71 I HN 0.395 nan 8.210 nan 0.000 0.446 72 Q N 5.365 125.222 119.800 0.096 0.000 2.274 72 Q HA 0.288 4.631 4.340 0.006 0.000 0.256 72 Q C -0.925 175.128 176.000 0.087 0.000 0.927 72 Q CA -0.467 55.386 55.803 0.084 0.000 0.939 72 Q CB 1.048 29.828 28.738 0.070 0.000 1.201 72 Q HN 0.506 nan 8.270 nan 0.000 0.426 73 Q N 4.081 123.923 119.800 0.071 0.000 2.465 73 Q HA 0.257 4.601 4.340 0.006 0.000 0.237 73 Q C -1.149 174.873 176.000 0.036 0.000 1.051 73 Q CA -0.502 55.334 55.803 0.056 0.000 0.874 73 Q CB 0.815 29.566 28.738 0.022 0.000 1.207 73 Q HN 0.491 nan 8.270 nan 0.000 0.508 74 L N 3.081 124.353 121.223 0.082 0.000 2.278 74 L HA 0.248 4.591 4.340 0.006 0.000 0.287 74 L C -0.378 176.562 176.870 0.118 0.000 1.072 74 L CA -0.063 54.828 54.840 0.086 0.000 0.819 74 L CB 1.140 43.262 42.059 0.105 0.000 1.176 74 L HN 0.280 nan 8.230 nan 0.000 0.435 75 V N 2.044 121.972 119.914 0.024 0.000 2.547 75 V HA 0.780 4.903 4.120 0.006 0.000 0.299 75 V C 0.145 176.281 176.094 0.070 0.000 1.040 75 V CA -0.593 61.719 62.300 0.021 0.000 0.913 75 V CB 2.017 33.721 31.823 -0.200 0.000 0.992 75 V HN 0.845 nan 8.190 nan 0.000 0.449 76 T N 0.355 115.038 114.554 0.214 0.000 2.912 76 T HA 0.926 5.279 4.350 0.006 0.000 0.299 76 T C -0.223 174.703 174.700 0.376 0.000 1.052 76 T CA -0.016 62.225 62.100 0.235 0.000 0.996 76 T CB 1.848 70.842 68.868 0.209 0.000 1.070 76 T HN 1.666 nan 8.240 nan 0.000 0.465 77 G N 1.482 110.486 108.800 0.341 0.000 2.352 77 G HA2 0.491 4.455 3.960 0.006 0.000 0.283 77 G HA3 0.491 4.455 3.960 0.006 0.000 0.283 77 G C -2.086 172.860 174.900 0.077 0.000 1.308 77 G CA -0.308 44.883 45.100 0.151 0.000 0.892 77 G HN 1.200 nan 8.290 nan 0.000 0.504 78 Q N -1.992 117.647 119.800 -0.268 0.000 2.590 78 Q HA 0.664 5.007 4.340 0.006 0.000 0.295 78 Q C -0.167 175.601 176.000 -0.387 0.000 0.973 78 Q CA -0.332 55.367 55.803 -0.173 0.000 0.768 78 Q CB 1.350 30.043 28.738 -0.075 0.000 1.479 78 Q HN 1.786 nan 8.270 nan 0.000 0.419 79 S N -0.371 115.205 115.700 -0.206 0.000 3.682 79 S HA -0.161 4.312 4.470 0.006 0.000 0.354 79 S C 0.928 175.315 174.600 -0.356 0.000 1.034 79 S CA 1.359 59.425 58.200 -0.223 0.000 1.084 79 S CB -1.968 61.099 63.200 -0.223 0.000 0.903 79 S HN 1.827 nan 8.310 nan 0.000 0.470 80 G N -0.746 107.826 108.800 -0.379 0.000 2.184 80 G HA2 -0.305 3.659 3.960 0.006 0.000 0.264 80 G HA3 -0.305 3.659 3.960 0.006 0.000 0.264 80 G C -0.099 174.454 174.900 -0.578 0.000 0.975 80 G CA 0.505 45.397 45.100 -0.348 0.000 0.642 80 G HN 0.798 nan 8.290 nan 0.000 0.536 81 L N -0.230 120.413 121.223 -0.967 0.000 2.325 81 L HA 0.807 5.150 4.340 0.006 0.000 0.281 81 L C -0.432 175.949 176.870 -0.816 0.000 1.004 81 L CA -0.996 53.461 54.840 -0.638 0.000 0.823 81 L CB 1.296 43.026 42.059 -0.550 0.000 1.236 81 L HN 0.038 nan 8.230 nan 0.000 0.415 82 F N -0.079 120.018 119.950 0.245 0.000 2.599 82 F HA 0.570 5.100 4.527 0.006 0.000 0.311 82 F C 0.143 176.037 175.800 0.155 0.000 1.076 82 F CA -0.751 57.359 58.000 0.183 0.000 0.937 82 F CB 2.463 41.521 39.000 0.096 0.000 1.282 82 F HN 0.181 nan 8.300 nan 0.000 0.460 83 T N 1.217 115.957 114.554 0.311 0.000 2.823 83 T HA 0.358 4.712 4.350 0.006 0.000 0.279 83 T C -1.100 173.638 174.700 0.063 0.000 0.998 83 T CA -0.712 61.441 62.100 0.090 0.000 0.994 83 T CB 1.636 70.537 68.868 0.055 0.000 0.960 83 T HN 0.577 nan 8.240 nan 0.000 0.448 84 Q N 2.434 122.167 119.800 -0.112 0.000 2.333 84 Q HA 0.441 4.785 4.340 0.006 0.000 0.265 84 Q C -1.698 174.167 176.000 -0.225 0.000 0.989 84 Q CA -0.664 55.101 55.803 -0.063 0.000 0.842 84 Q CB 0.800 29.517 28.738 -0.035 0.000 1.262 84 Q HN 0.666 nan 8.270 nan 0.000 0.451 85 Y N 2.279 122.601 120.300 0.036 0.000 2.360 85 Y HA 0.380 4.933 4.550 0.005 0.000 0.337 85 Y C -0.137 175.784 175.900 0.035 0.000 1.039 85 Y CA -0.945 57.176 58.100 0.036 0.000 1.109 85 Y CB 1.520 40.001 38.460 0.035 0.000 1.201 85 Y HN 0.596 nan 8.280 nan 0.000 0.458 86 N N 3.677 122.471 118.700 0.157 0.000 2.426 86 N HA 0.400 5.143 4.740 0.006 0.000 0.275 86 N C -1.007 174.571 175.510 0.112 0.000 1.019 86 N CA -0.241 52.876 53.050 0.112 0.000 0.941 86 N CB 1.135 39.666 38.487 0.073 0.000 1.123 86 N HN 0.533 nan 8.380 nan 0.000 0.486 87 I N 1.555 122.183 120.570 0.096 0.000 2.355 87 I HA 0.184 4.358 4.170 0.006 0.000 0.288 87 I C 0.451 176.606 176.117 0.064 0.000 0.999 87 I CA -0.635 60.711 61.300 0.076 0.000 1.163 87 I CB 1.497 39.538 38.000 0.069 0.000 1.316 87 I HN 0.259 nan 8.210 nan 0.000 0.454 88 Q N 6.604 126.435 119.800 0.052 0.000 2.286 88 Q HA 0.226 4.569 4.340 0.006 0.000 0.257 88 Q C -0.764 175.260 176.000 0.040 0.000 0.941 88 Q CA -0.379 55.449 55.803 0.042 0.000 0.912 88 Q CB 1.014 29.770 28.738 0.030 0.000 1.192 88 Q HN 0.418 nan 8.270 nan 0.000 0.410 89 K N 1.601 122.027 120.400 0.043 0.000 2.210 89 K HA 0.377 4.700 4.320 0.006 0.000 0.236 89 K C -0.482 176.138 176.600 0.034 0.000 1.016 89 K CA -0.762 55.549 56.287 0.041 0.000 0.913 89 K CB 0.817 33.347 32.500 0.051 0.000 1.141 89 K HN 0.271 nan 8.250 nan 0.000 0.462 90 K N 0.507 120.926 120.400 0.032 0.000 2.258 90 K HA 0.353 4.676 4.320 0.006 0.000 0.264 90 K C 0.343 176.960 176.600 0.028 0.000 1.007 90 K CA -0.264 56.039 56.287 0.026 0.000 0.941 90 K CB 0.793 33.308 32.500 0.024 0.000 0.966 90 K HN 0.749 nan 8.250 nan 0.000 0.480 91 A N 1.951 124.782 122.820 0.019 0.000 2.521 91 A HA 0.458 4.781 4.320 0.006 0.000 0.237 91 A C 0.475 178.072 177.584 0.022 0.000 1.087 91 A CA 0.588 52.634 52.037 0.015 0.000 0.777 91 A CB -0.363 18.641 19.000 0.006 0.000 1.035 91 A HN 0.960 nan 8.150 nan 0.000 0.510 92 M N -0.835 118.776 119.600 0.018 0.000 2.853 92 M HA 0.535 5.019 4.480 0.006 0.000 0.273 92 M C -0.483 175.816 176.300 -0.003 0.000 1.128 92 M CA -0.279 55.035 55.300 0.024 0.000 0.814 92 M CB 1.350 33.988 32.600 0.064 0.000 1.667 92 M HN 0.881 nan 8.290 nan 0.000 0.519 93 T N -1.004 113.547 114.554 -0.005 0.000 2.912 93 T HA 0.538 4.891 4.350 0.006 0.000 0.280 93 T C 0.939 175.599 174.700 -0.067 0.000 0.989 93 T CA -0.588 61.485 62.100 -0.045 0.000 0.995 93 T CB 1.468 70.321 68.868 -0.026 0.000 1.077 93 T HN 0.548 nan 8.240 nan 0.000 0.531 94 V N 0.974 120.794 119.914 -0.157 0.000 2.594 94 V HA -0.109 4.015 4.120 0.006 0.000 0.253 94 V C 2.915 179.003 176.094 -0.010 0.000 1.069 94 V CA 2.080 64.255 62.300 -0.209 0.000 1.082 94 V CB -1.155 30.503 31.823 -0.276 0.000 0.680 94 V HN 0.922 nan 8.190 nan 0.000 0.469 95 R N 0.815 121.304 120.500 -0.017 0.000 2.062 95 R HA -0.182 4.161 4.340 0.006 0.000 0.231 95 R C 2.460 178.751 176.300 -0.015 0.000 1.136 95 R CA 1.927 58.015 56.100 -0.019 0.000 0.948 95 R CB -0.243 30.046 30.300 -0.019 0.000 0.845 95 R HN 0.771 nan 8.270 nan 0.000 0.430 96 E N -0.355 119.850 120.200 0.008 0.000 2.110 96 E HA -0.236 4.117 4.350 0.006 0.000 0.193 96 E C 1.946 178.557 176.600 0.018 0.000 0.988 96 E CA 1.087 57.491 56.400 0.008 0.000 0.804 96 E CB -0.637 29.072 29.700 0.016 0.000 0.745 96 E HN 0.392 nan 8.360 nan 0.000 0.458 97 F N 2.604 122.511 119.950 -0.071 0.000 2.126 97 F HA -0.146 4.382 4.527 0.003 0.000 0.299 97 F C 2.596 178.348 175.800 -0.079 0.000 1.096 97 F CA 1.845 59.820 58.000 -0.043 0.000 1.255 97 F CB -0.001 38.991 39.000 -0.013 0.000 0.997 97 F HN -0.175 nan 8.300 nan 0.000 0.479 98 R N 0.688 121.161 120.500 -0.045 0.000 2.189 98 R HA -0.091 4.253 4.340 0.006 0.000 0.218 98 R C 2.367 178.465 176.300 -0.336 0.000 1.074 98 R CA 1.429 57.243 56.100 -0.476 0.000 0.991 98 R CB -0.298 29.564 30.300 -0.730 0.000 0.883 98 R HN 0.332 nan 8.270 nan 0.000 0.457 99 K N 1.132 121.417 120.400 -0.192 0.000 2.031 99 K HA -0.034 4.290 4.320 0.006 0.000 0.205 99 K C 1.917 178.457 176.600 -0.100 0.000 1.049 99 K CA 1.488 57.704 56.287 -0.118 0.000 0.939 99 K CB -0.839 31.620 32.500 -0.069 0.000 0.717 99 K HN 0.244 nan 8.250 nan 0.000 0.438 100 I N 0.896 121.382 120.570 -0.140 0.000 2.163 100 I HA -0.260 3.914 4.170 0.006 0.000 0.243 100 I C 3.039 179.101 176.117 -0.093 0.000 1.085 100 I CA 1.350 62.586 61.300 -0.107 0.000 1.347 100 I CB -0.413 37.427 38.000 -0.267 0.000 1.044 100 I HN 0.411 nan 8.210 nan 0.000 0.408 101 A N 0.990 123.636 122.820 -0.291 0.000 1.902 101 A HA -0.200 4.123 4.320 0.006 0.000 0.217 101 A C 1.982 179.605 177.584 0.065 0.000 1.181 101 A CA 1.942 53.910 52.037 -0.114 0.000 0.623 101 A CB -0.604 18.373 19.000 -0.038 0.000 0.818 101 A HN 0.441 nan 8.150 nan 0.000 0.443 102 N N 0.412 119.107 118.700 -0.009 0.000 2.463 102 N HA -0.016 4.727 4.740 0.006 0.000 0.181 102 N C 0.999 176.533 175.510 0.041 0.000 1.078 102 N CA 0.791 53.859 53.050 0.030 0.000 0.902 102 N CB -0.349 38.123 38.487 -0.025 0.000 0.970 102 N HN 0.600 nan 8.380 nan 0.000 0.451 103 S N 0.635 116.365 115.700 0.050 0.000 2.563 103 S HA -0.017 4.456 4.470 0.006 0.000 0.269 103 S C 0.755 175.379 174.600 0.040 0.000 1.364 103 S CA -0.056 58.173 58.200 0.048 0.000 1.010 103 S CB 0.794 64.042 63.200 0.080 0.000 0.877 103 S HN -0.009 nan 8.310 nan 0.000 0.549 104 D N 0.671 121.070 120.400 -0.001 0.000 2.269 104 D HA -0.017 4.626 4.640 0.006 0.000 0.208 104 D C 1.891 178.162 176.300 -0.049 0.000 0.963 104 D CA 1.376 55.364 54.000 -0.019 0.000 0.864 104 D CB -0.106 40.677 40.800 -0.028 0.000 0.936 104 D HN 0.848 nan 8.370 nan 0.000 0.505 105 K N -0.730 119.601 120.400 -0.115 0.000 2.186 105 K HA -0.057 4.266 4.320 0.006 0.000 0.202 105 K C 0.861 177.314 176.600 -0.245 0.000 1.052 105 K CA 0.809 56.946 56.287 -0.250 0.000 0.965 105 K CB -0.158 32.073 32.500 -0.449 0.000 0.746 105 K HN 0.094 nan 8.250 nan 0.000 0.457 106 Y N 1.758 122.098 120.300 0.067 0.000 2.458 106 Y HA 0.204 4.757 4.550 0.005 0.000 0.256 106 Y C 0.860 176.874 175.900 0.191 0.000 1.159 106 Y CA -1.473 56.701 58.100 0.123 0.000 1.261 106 Y CB -0.147 38.343 38.460 0.051 0.000 1.119 106 Y HN 0.251 nan 8.280 nan 0.000 0.524 107 C N -1.037 118.395 119.300 0.220 0.000 2.347 107 C HA 0.593 5.057 4.460 0.006 0.000 0.366 107 C C 0.917 175.904 174.990 -0.005 0.000 1.241 107 C CA -0.929 58.184 59.018 0.159 0.000 2.360 107 C CB 0.413 28.206 27.740 0.088 0.000 2.290 107 C HN 0.294 nan 8.230 nan 0.000 0.587 108 T N 4.003 118.524 114.554 -0.056 0.000 2.867 108 T HA 0.270 4.623 4.350 0.006 0.000 0.297 108 T C -1.684 172.779 174.700 -0.394 0.000 0.989 108 T CA 0.145 62.011 62.100 -0.390 0.000 1.159 108 T CB -0.340 68.476 68.868 -0.086 0.000 0.928 108 T HN 0.745 nan 8.240 nan 0.000 0.538 109 P HA 0.122 nan 4.420 nan 0.000 0.270 109 P C 0.217 177.465 177.300 -0.087 0.000 1.227 109 P CA -0.480 62.427 63.100 -0.322 0.000 0.788 109 P CB 0.543 32.015 31.700 -0.380 0.000 0.926 110 R N 0.417 120.909 120.500 -0.014 0.000 2.582 110 R HA 0.532 4.876 4.340 0.006 0.000 0.271 110 R C -0.137 176.254 176.300 0.151 0.000 1.078 110 R CA -0.111 56.014 56.100 0.042 0.000 1.127 110 R CB -0.394 29.897 30.300 -0.014 0.000 1.038 110 R HN 0.861 nan 8.270 nan 0.000 0.500 111 Y N -3.329 116.938 120.300 -0.055 0.000 2.661 111 Y HA 0.370 4.923 4.550 0.005 0.000 0.339 111 Y C 0.370 176.273 175.900 0.005 0.000 1.186 111 Y CA -0.442 57.638 58.100 -0.034 0.000 1.137 111 Y CB 0.366 38.791 38.460 -0.058 0.000 1.354 111 Y HN 0.586 nan 8.280 nan 0.000 0.469 112 S N 0.472 116.182 115.700 0.017 0.000 2.338 112 S HA 0.185 4.659 4.470 0.006 0.000 0.197 112 S C 0.292 174.953 174.600 0.101 0.000 0.990 112 S CA 0.657 58.836 58.200 -0.035 0.000 0.920 112 S CB -0.695 62.523 63.200 0.029 0.000 0.903 112 S HN 0.903 nan 8.310 nan 0.000 0.542 113 E N 0.969 121.311 120.200 0.236 0.000 2.280 113 E HA 0.451 4.804 4.350 0.006 0.000 0.264 113 E C 0.503 177.370 176.600 0.445 0.000 1.064 113 E CA -0.481 56.102 56.400 0.305 0.000 0.900 113 E CB -0.005 29.825 29.700 0.216 0.000 1.123 113 E HN 0.418 nan 8.360 nan 0.000 0.418 114 F N 0.947 121.071 119.950 0.291 0.000 2.134 114 F HA -0.017 4.513 4.527 0.005 0.000 0.299 114 F C 1.883 177.783 175.800 0.167 0.000 1.097 114 F CA 2.138 60.274 58.000 0.226 0.000 1.264 114 F CB -0.421 38.712 39.000 0.223 0.000 1.001 114 F HN 0.541 nan 8.300 nan 0.000 0.479 115 E N 0.617 120.827 120.200 0.017 0.000 2.187 115 E HA -0.281 4.072 4.350 0.006 0.000 0.199 115 E C 2.125 178.655 176.600 -0.116 0.000 1.004 115 E CA 1.719 58.069 56.400 -0.084 0.000 0.813 115 E CB -0.449 29.328 29.700 0.128 0.000 0.736 115 E HN 0.707 nan 8.360 nan 0.000 0.468 116 E N -0.190 119.993 120.200 -0.028 0.000 2.047 116 E HA -0.178 4.175 4.350 0.006 0.000 0.191 116 E C 1.951 178.482 176.600 -0.114 0.000 0.987 116 E CA 0.724 57.124 56.400 0.000 0.000 0.799 116 E CB -0.077 29.690 29.700 0.112 0.000 0.752 116 E HN 0.193 nan 8.360 nan 0.000 0.449 117 L N 1.738 122.772 121.223 -0.315 0.000 2.083 117 L HA -0.175 4.168 4.340 0.006 0.000 0.209 117 L C 2.240 178.972 176.870 -0.230 0.000 1.083 117 L CA 2.066 56.623 54.840 -0.472 0.000 0.752 117 L CB -0.482 41.008 42.059 -0.948 0.000 0.899 117 L HN 0.221 nan 8.230 nan 0.000 0.433 118 E N -0.689 119.294 120.200 -0.363 0.000 2.051 118 E HA -0.284 4.070 4.350 0.006 0.000 0.192 118 E C 2.397 179.070 176.600 0.121 0.000 0.991 118 E CA 1.217 57.538 56.400 -0.132 0.000 0.799 118 E CB -0.126 29.408 29.700 -0.277 0.000 0.748 118 E HN 0.434 nan 8.360 nan 0.000 0.449 119 R N 0.148 120.698 120.500 0.083 0.000 2.096 119 R HA -0.100 4.244 4.340 0.006 0.000 0.235 119 R C 2.327 178.693 176.300 0.111 0.000 1.127 119 R CA 1.564 57.752 56.100 0.146 0.000 0.968 119 R CB 0.060 30.415 30.300 0.091 0.000 0.861 119 R HN 0.080 nan 8.270 nan 0.000 0.440 120 K N -0.961 119.478 120.400 0.064 0.000 2.155 120 K HA -0.162 4.161 4.320 0.006 0.000 0.203 120 K C 1.825 178.476 176.600 0.086 0.000 1.052 120 K CA 1.073 57.411 56.287 0.085 0.000 0.948 120 K CB -0.148 32.391 32.500 0.065 0.000 0.728 120 K HN 0.190 nan 8.250 nan 0.000 0.448 121 Y N 0.146 120.366 120.300 -0.132 0.000 2.114 121 Y HA -0.251 4.302 4.550 0.005 0.000 0.284 121 Y C 1.496 177.005 175.900 -0.652 0.000 1.143 121 Y CA 1.575 59.311 58.100 -0.606 0.000 1.135 121 Y CB -0.457 37.199 38.460 -1.340 0.000 0.980 121 Y HN 0.059 nan 8.280 nan 0.000 0.499 122 W N 1.024 122.098 121.300 -0.376 0.000 2.611 122 W HA -0.023 4.641 4.660 0.007 0.000 0.251 122 W C 2.472 178.813 176.519 -0.296 0.000 1.265 122 W CA 1.013 58.129 57.345 -0.382 0.000 1.295 122 W CB -0.010 29.406 29.460 -0.073 0.000 1.129 122 W HN 0.032 nan 8.180 nan 0.000 0.630 123 K N 0.160 120.531 120.400 -0.049 0.000 2.202 123 K HA -0.021 4.303 4.320 0.006 0.000 0.201 123 K C 1.000 177.528 176.600 -0.119 0.000 1.051 123 K CA 0.925 57.204 56.287 -0.013 0.000 0.977 123 K CB -0.003 32.537 32.500 0.067 0.000 0.792 123 K HN -0.003 nan 8.250 nan 0.000 0.469 124 N N 1.268 119.847 118.700 -0.201 0.000 2.234 124 N HA -0.019 4.724 4.740 0.006 0.000 0.227 124 N C 1.076 176.296 175.510 -0.483 0.000 1.151 124 N CA 0.026 52.984 53.050 -0.153 0.000 0.865 124 N CB 0.706 39.265 38.487 0.121 0.000 1.066 124 N HN 0.102 nan 8.380 nan 0.000 0.515 125 L N 1.549 122.310 121.223 -0.769 0.000 2.079 125 L HA -0.103 4.240 4.340 0.006 0.000 0.210 125 L C 1.981 178.395 176.870 -0.761 0.000 1.081 125 L CA 1.824 56.078 54.840 -0.978 0.000 0.752 125 L CB -0.930 40.324 42.059 -1.341 0.000 0.896 125 L HN 0.196 nan 8.230 nan 0.000 0.433 126 T N -3.665 110.390 114.554 -0.832 0.000 3.107 126 T HA 0.174 4.528 4.350 0.006 0.000 0.249 126 T C 0.245 174.686 174.700 -0.431 0.000 1.096 126 T CA -0.433 61.308 62.100 -0.599 0.000 1.012 126 T CB -0.554 68.007 68.868 -0.512 0.000 0.977 126 T HN -0.004 nan 8.240 nan 0.000 0.527 127 F N 1.670 121.548 119.950 -0.121 0.000 2.470 127 F HA 0.584 5.114 4.527 0.005 0.000 0.329 127 F C 0.817 176.589 175.800 -0.046 0.000 1.072 127 F CA -2.366 55.596 58.000 -0.064 0.000 0.989 127 F CB 0.407 39.378 39.000 -0.050 0.000 1.193 127 F HN -0.008 nan 8.300 nan 0.000 0.481 128 N N 1.193 120.010 118.700 0.196 0.000 2.641 128 N HA -0.156 4.588 4.740 0.006 0.000 0.267 128 N C -2.836 172.766 175.510 0.152 0.000 1.087 128 N CA -0.257 52.871 53.050 0.129 0.000 0.731 128 N CB -0.924 37.624 38.487 0.100 0.000 0.886 128 N HN 0.169 nan 8.380 nan 0.000 0.547 129 P HA 0.139 nan 4.420 nan 0.000 0.262 129 P C -2.231 175.164 177.300 0.158 0.000 1.199 129 P CA -0.494 62.664 63.100 0.097 0.000 0.763 129 P CB 0.385 32.135 31.700 0.083 0.000 0.790 130 P HA 0.302 nan 4.420 nan 0.000 0.277 130 P C -0.511 176.754 177.300 -0.058 0.000 1.271 130 P CA -0.245 62.843 63.100 -0.019 0.000 0.795 130 P CB 0.797 32.470 31.700 -0.045 0.000 1.101 131 I N 0.150 120.643 120.570 -0.129 0.000 2.493 131 I HA 0.307 4.481 4.170 0.006 0.000 0.298 131 I C -0.456 175.876 176.117 0.358 0.000 0.998 131 I CA -0.655 60.688 61.300 0.072 0.000 1.137 131 I CB 1.027 39.033 38.000 0.011 0.000 1.310 131 I HN 0.224 nan 8.210 nan 0.000 0.445 132 Y N 3.904 124.339 120.300 0.225 0.000 2.338 132 Y HA 0.612 5.165 4.550 0.005 0.000 0.333 132 Y C 0.415 176.406 175.900 0.153 0.000 0.968 132 Y CA -2.088 56.149 58.100 0.230 0.000 1.123 132 Y CB 2.025 40.561 38.460 0.126 0.000 1.165 132 Y HN 0.603 nan 8.280 nan 0.000 0.452 133 G N 4.655 113.531 108.800 0.126 0.000 3.209 133 G HA2 0.503 4.466 3.960 0.006 0.000 0.274 133 G HA3 0.503 4.466 3.960 0.006 0.000 0.274 133 G C -0.309 174.404 174.900 -0.312 0.000 0.850 133 G CA 0.117 45.126 45.100 -0.151 0.000 1.907 133 G HN 0.761 nan 8.290 nan 0.000 0.591 134 A N 1.776 124.334 122.820 -0.438 0.000 2.294 134 A HA 0.658 4.982 4.320 0.006 0.000 0.330 134 A C 0.515 177.649 177.584 -0.750 0.000 1.133 134 A CA -0.469 51.166 52.037 -0.672 0.000 0.836 134 A CB 0.640 19.284 19.000 -0.593 0.000 1.190 134 A HN 0.513 nan 8.150 nan 0.000 0.492 135 D N -0.565 119.054 120.400 -1.302 0.000 2.723 135 D HA -0.124 4.519 4.640 0.006 0.000 0.236 135 D C -0.402 175.148 176.300 -1.250 0.000 1.138 135 D CA 1.110 54.095 54.000 -1.692 0.000 0.676 135 D CB -1.891 38.287 40.800 -1.037 0.000 1.069 135 D HN 0.305 nan 8.370 nan 0.000 0.430 136 V N 1.296 120.684 119.914 -0.877 0.000 2.385 136 V HA 0.099 4.222 4.120 0.006 0.000 0.269 136 V C 0.953 176.954 176.094 -0.154 0.000 1.043 136 V CA -0.813 61.261 62.300 -0.377 0.000 0.906 136 V CB 1.212 32.919 31.823 -0.194 0.000 0.995 136 V HN 0.135 nan 8.190 nan 0.000 0.467 137 N N 4.596 123.299 118.700 0.006 0.000 2.434 137 N HA 0.397 5.141 4.740 0.006 0.000 0.268 137 N C 0.386 175.935 175.510 0.065 0.000 1.256 137 N CA 0.744 53.869 53.050 0.125 0.000 0.914 137 N CB 1.311 39.861 38.487 0.104 0.000 1.088 137 N HN 1.011 nan 8.380 nan 0.000 0.478 138 G N 0.014 108.857 108.800 0.071 0.000 2.320 138 G HA2 0.257 4.221 3.960 0.006 0.000 0.297 138 G HA3 0.257 4.221 3.960 0.006 0.000 0.297 138 G C -1.470 173.474 174.900 0.073 0.000 1.344 138 G CA -0.588 44.547 45.100 0.059 0.000 0.851 138 G HN 0.436 nan 8.290 nan 0.000 0.567 139 T N -1.221 113.388 114.554 0.091 0.000 2.883 139 T HA 0.639 4.993 4.350 0.006 0.000 0.296 139 T C 0.034 174.832 174.700 0.164 0.000 1.117 139 T CA -0.601 61.593 62.100 0.155 0.000 1.006 139 T CB 1.538 70.486 68.868 0.134 0.000 1.191 139 T HN 0.616 nan 8.240 nan 0.000 0.508 140 L N 1.921 123.282 121.223 0.229 0.000 2.906 140 L HA 0.402 4.745 4.340 0.006 0.000 0.255 140 L C -0.343 176.650 176.870 0.205 0.000 1.166 140 L CA -0.478 54.410 54.840 0.080 0.000 0.977 140 L CB 0.148 41.961 42.059 -0.409 0.000 1.313 140 L HN 0.630 nan 8.230 nan 0.000 0.549 141 Y N 1.614 121.996 120.300 0.137 0.000 2.326 141 Y HA 0.300 4.853 4.550 0.005 0.000 0.333 141 Y C 1.244 177.163 175.900 0.032 0.000 1.240 141 Y CA -0.360 57.809 58.100 0.115 0.000 1.365 141 Y CB 0.687 39.223 38.460 0.127 0.000 1.289 141 Y HN 0.133 nan 8.280 nan 0.000 0.548 142 E N 1.417 121.682 120.200 0.108 0.000 2.313 142 E HA 0.332 4.685 4.350 0.006 0.000 0.276 142 E C 1.093 177.713 176.600 0.034 0.000 1.031 142 E CA -0.088 56.334 56.400 0.038 0.000 0.857 142 E CB 0.650 30.344 29.700 -0.009 0.000 1.040 142 E HN 0.776 nan 8.360 nan 0.000 0.408 143 K N 0.837 121.191 120.400 -0.077 0.000 2.207 143 K HA -0.219 4.105 4.320 0.006 0.000 0.208 143 K C 1.326 177.773 176.600 -0.256 0.000 1.046 143 K CA 2.333 58.487 56.287 -0.222 0.000 0.929 143 K CB -0.699 31.549 32.500 -0.419 0.000 0.720 143 K HN 0.791 nan 8.250 nan 0.000 0.463 144 H N -1.211 117.889 119.070 0.049 0.000 2.520 144 H HA 0.244 4.804 4.556 0.006 0.000 0.284 144 H C -0.324 175.047 175.328 0.072 0.000 1.037 144 H CA -0.264 55.812 56.048 0.046 0.000 1.168 144 H CB -0.071 29.706 29.762 0.025 0.000 1.497 144 H HN 0.167 nan 8.280 nan 0.000 0.547 145 V N 2.528 122.554 119.914 0.187 0.000 2.470 145 V HA -0.018 4.106 4.120 0.006 0.000 0.276 145 V C 0.633 176.876 176.094 0.249 0.000 1.040 145 V CA 0.226 62.665 62.300 0.231 0.000 1.008 145 V CB 1.213 33.209 31.823 0.288 0.000 0.990 145 V HN 0.221 nan 8.190 nan 0.000 0.477 146 D N 2.538 123.087 120.400 0.248 0.000 2.433 146 D HA 0.171 4.814 4.640 0.006 0.000 0.211 146 D C 0.217 176.627 176.300 0.183 0.000 1.114 146 D CA 0.057 54.161 54.000 0.174 0.000 0.837 146 D CB 0.628 41.508 40.800 0.133 0.000 0.984 146 D HN 0.590 nan 8.370 nan 0.000 0.505 147 E N -0.276 120.126 120.200 0.336 0.000 2.158 147 E HA 0.284 4.638 4.350 0.006 0.000 0.271 147 E C -0.613 176.151 176.600 0.273 0.000 0.911 147 E CA -0.743 55.809 56.400 0.253 0.000 0.767 147 E CB 0.567 30.479 29.700 0.352 0.000 1.120 147 E HN -0.056 nan 8.360 nan 0.000 0.405 148 W N 1.667 122.696 121.300 -0.452 0.000 6.840 148 W HA -0.255 4.408 4.660 0.005 0.000 0.413 148 W C 0.044 176.432 176.519 -0.217 0.000 1.605 148 W CA 0.279 57.275 57.345 -0.582 0.000 1.122 148 W CB -1.522 27.380 29.460 -0.931 0.000 2.811 148 W HN 0.396 nan 8.180 nan 0.000 1.578 149 N N 1.498 120.123 118.700 -0.124 0.000 2.420 149 N HA 0.216 4.960 4.740 0.006 0.000 0.249 149 N C 1.141 176.292 175.510 -0.597 0.000 1.033 149 N CA -0.138 52.701 53.050 -0.351 0.000 0.944 149 N CB 0.432 38.841 38.487 -0.131 0.000 1.113 149 N HN 0.254 nan 8.380 nan 0.000 0.502 150 I N 2.130 122.204 120.570 -0.827 0.000 2.335 150 I HA -0.204 3.970 4.170 0.006 0.000 0.251 150 I C 2.047 177.939 176.117 -0.375 0.000 1.129 150 I CA 1.157 62.159 61.300 -0.496 0.000 1.402 150 I CB -0.185 37.645 38.000 -0.284 0.000 1.069 150 I HN 0.612 nan 8.210 nan 0.000 0.424 151 G N 1.422 109.999 108.800 -0.372 0.000 2.471 151 G HA2 -0.180 3.784 3.960 0.006 0.000 0.219 151 G HA3 -0.180 3.784 3.960 0.006 0.000 0.219 151 G C 0.920 175.699 174.900 -0.203 0.000 1.125 151 G CA 0.202 45.168 45.100 -0.224 0.000 0.775 151 G HN 0.551 nan 8.290 nan 0.000 0.548 152 R N -0.684 119.667 120.500 -0.248 0.000 2.928 152 R HA 0.415 4.758 4.340 0.006 0.000 0.248 152 R C 0.066 176.197 176.300 -0.282 0.000 1.796 152 R CA -0.458 55.516 56.100 -0.211 0.000 1.477 152 R CB -0.395 29.821 30.300 -0.140 0.000 1.484 152 R HN 0.071 nan 8.270 nan 0.000 0.623 153 L N 0.978 121.973 121.223 -0.380 0.000 2.418 153 L HA 0.186 4.529 4.340 0.006 0.000 0.218 153 L C 0.312 176.983 176.870 -0.331 0.000 1.125 153 L CA 0.001 54.508 54.840 -0.554 0.000 0.835 153 L CB -0.212 41.314 42.059 -0.889 0.000 0.953 153 L HN 0.590 nan 8.230 nan 0.000 0.454 154 R N 0.935 121.310 120.500 -0.208 0.000 3.152 154 R HA -0.136 4.208 4.340 0.006 0.000 0.252 154 R C 0.039 176.288 176.300 -0.085 0.000 0.930 154 R CA 0.641 56.671 56.100 -0.116 0.000 0.642 154 R CB -2.277 27.967 30.300 -0.094 0.000 1.205 154 R HN 0.466 nan 8.270 nan 0.000 0.452 155 T N -2.769 111.742 114.554 -0.071 0.000 2.938 155 T HA 0.616 4.970 4.350 0.006 0.000 0.285 155 T C 1.576 176.292 174.700 0.027 0.000 1.028 155 T CA -0.615 61.472 62.100 -0.021 0.000 1.005 155 T CB 1.380 70.255 68.868 0.012 0.000 1.157 155 T HN 0.353 nan 8.240 nan 0.000 0.550 156 I N -0.667 119.941 120.570 0.064 0.000 3.083 156 I HA 0.094 4.268 4.170 0.006 0.000 0.273 156 I C 1.804 178.080 176.117 0.265 0.000 1.297 156 I CA 0.680 62.091 61.300 0.184 0.000 1.452 156 I CB -0.564 37.565 38.000 0.214 0.000 1.078 156 I HN 0.417 nan 8.210 nan 0.000 0.484 157 L N 1.730 123.009 121.223 0.095 0.000 2.456 157 L HA -0.105 4.239 4.340 0.006 0.000 0.224 157 L C 1.484 178.424 176.870 0.117 0.000 1.148 157 L CA 1.637 56.514 54.840 0.061 0.000 0.825 157 L CB -0.968 41.009 42.059 -0.136 0.000 0.937 157 L HN 0.180 nan 8.230 nan 0.000 0.450 158 D N -0.880 119.569 120.400 0.082 0.000 2.310 158 D HA -0.132 4.511 4.640 0.006 0.000 0.212 158 D C 2.105 178.435 176.300 0.049 0.000 0.965 158 D CA 0.695 54.720 54.000 0.040 0.000 0.879 158 D CB 0.018 40.825 40.800 0.012 0.000 0.921 158 D HN 0.274 nan 8.370 nan 0.000 0.510 159 L N 0.025 121.298 121.223 0.083 0.000 2.191 159 L HA -0.147 4.197 4.340 0.006 0.000 0.212 159 L C 2.272 179.112 176.870 -0.050 0.000 1.103 159 L CA 0.810 55.627 54.840 -0.038 0.000 0.769 159 L CB -0.299 41.615 42.059 -0.241 0.000 0.908 159 L HN -0.050 nan 8.230 nan 0.000 0.438 160 V N -0.682 119.272 119.914 0.066 0.000 2.223 160 V HA -0.279 3.844 4.120 0.006 0.000 0.244 160 V C 2.562 178.677 176.094 0.034 0.000 1.045 160 V CA 2.020 64.371 62.300 0.085 0.000 1.000 160 V CB -0.537 31.377 31.823 0.152 0.000 0.635 160 V HN 0.489 nan 8.190 nan 0.000 0.445 161 E N 0.302 120.517 120.200 0.025 0.000 2.204 161 E HA -0.183 4.170 4.350 0.006 0.000 0.194 161 E C 2.391 178.989 176.600 -0.003 0.000 0.989 161 E CA 1.401 57.806 56.400 0.008 0.000 0.824 161 E CB 0.033 29.732 29.700 -0.002 0.000 0.756 161 E HN 0.409 nan 8.360 nan 0.000 0.477 162 K N 0.206 120.600 120.400 -0.009 0.000 2.057 162 K HA -0.101 4.222 4.320 0.006 0.000 0.206 162 K C 2.118 178.703 176.600 -0.025 0.000 1.050 162 K CA 1.762 58.038 56.287 -0.019 0.000 0.935 162 K CB -0.397 32.089 32.500 -0.022 0.000 0.715 162 K HN 0.425 nan 8.250 nan 0.000 0.439 163 E N -0.516 119.664 120.200 -0.034 0.000 2.474 163 E HA 0.089 4.442 4.350 0.006 0.000 0.194 163 E C 1.496 178.087 176.600 -0.015 0.000 1.041 163 E CA 0.994 57.371 56.400 -0.038 0.000 0.874 163 E CB -0.057 29.602 29.700 -0.069 0.000 0.914 163 E HN 0.720 nan 8.360 nan 0.000 0.498 164 S N -3.662 112.037 115.700 -0.003 0.000 2.661 164 S HA 0.422 4.895 4.470 0.006 0.000 0.275 164 S C 1.979 176.586 174.600 0.013 0.000 1.075 164 S CA 1.165 59.372 58.200 0.012 0.000 1.251 164 S CB 0.223 63.440 63.200 0.028 0.000 1.167 164 S HN 1.583 nan 8.310 nan 0.000 0.648 165 G N 1.743 110.548 108.800 0.007 0.000 2.184 165 G HA2 -0.241 3.723 3.960 0.006 0.000 0.264 165 G HA3 -0.241 3.723 3.960 0.006 0.000 0.264 165 G C 0.013 174.920 174.900 0.010 0.000 0.975 165 G CA 0.399 45.502 45.100 0.006 0.000 0.642 165 G HN 0.646 nan 8.290 nan 0.000 0.536 166 I N 2.442 123.023 120.570 0.019 0.000 2.396 166 I HA 0.389 4.562 4.170 0.006 0.000 0.289 166 I C 1.095 177.222 176.117 0.015 0.000 1.056 166 I CA 0.464 61.778 61.300 0.023 0.000 1.365 166 I CB 1.096 39.120 38.000 0.040 0.000 1.407 166 I HN 0.288 nan 8.210 nan 0.000 0.509 167 T N 5.079 119.636 114.554 0.005 0.000 2.888 167 T HA 0.722 5.075 4.350 0.006 0.000 0.284 167 T C -0.478 174.215 174.700 -0.012 0.000 1.017 167 T CA -0.733 61.361 62.100 -0.010 0.000 1.022 167 T CB 1.689 70.544 68.868 -0.022 0.000 1.013 167 T HN 0.355 nan 8.240 nan 0.000 0.465 168 I N 2.224 122.773 120.570 -0.034 0.000 2.476 168 I HA 0.259 4.433 4.170 0.006 0.000 0.281 168 I C 0.276 176.325 176.117 -0.112 0.000 1.040 168 I CA -0.868 60.408 61.300 -0.041 0.000 1.094 168 I CB 1.637 39.625 38.000 -0.021 0.000 1.219 168 I HN 0.720 nan 8.210 nan 0.000 0.450 169 E N 4.378 124.506 120.200 -0.120 0.000 2.502 169 E HA 0.053 4.406 4.350 0.006 0.000 0.261 169 E C 1.224 177.442 176.600 -0.637 0.000 0.974 169 E CA 1.026 57.265 56.400 -0.269 0.000 0.936 169 E CB 0.483 30.139 29.700 -0.073 0.000 0.926 169 E HN 0.978 nan 8.360 nan 0.000 0.459 170 G N 1.776 109.966 108.800 -1.016 0.000 2.245 170 G HA2 -0.337 3.626 3.960 0.006 0.000 0.264 170 G HA3 -0.337 3.626 3.960 0.006 0.000 0.264 170 G C 0.840 175.501 174.900 -0.399 0.000 0.985 170 G CA 0.501 44.911 45.100 -1.149 0.000 0.625 170 G HN 0.417 nan 8.290 nan 0.000 0.536 171 V N 1.141 120.894 119.914 -0.269 0.000 2.602 171 V HA 0.118 4.241 4.120 0.006 0.000 0.235 171 V C 1.816 177.835 176.094 -0.125 0.000 1.087 171 V CA 1.877 64.092 62.300 -0.142 0.000 1.117 171 V CB -0.117 31.651 31.823 -0.090 0.000 0.820 171 V HN 0.620 nan 8.190 nan 0.000 0.490 172 N N 1.151 119.781 118.700 -0.116 0.000 2.273 172 N HA 0.073 4.816 4.740 0.006 0.000 0.231 172 N C 0.032 175.477 175.510 -0.109 0.000 1.134 172 N CA 0.386 53.377 53.050 -0.097 0.000 0.856 172 N CB 0.101 38.551 38.487 -0.062 0.000 1.068 172 N HN 0.609 nan 8.380 nan 0.000 0.510 173 T N -3.318 111.147 114.554 -0.148 0.000 2.903 173 T HA 0.599 4.952 4.350 0.006 0.000 0.299 173 T C -3.402 171.192 174.700 -0.176 0.000 1.093 173 T CA -1.834 60.180 62.100 -0.143 0.000 1.002 173 T CB 2.905 71.696 68.868 -0.130 0.000 1.127 173 T HN -0.172 nan 8.240 nan 0.000 0.488 174 P HA 0.439 nan 4.420 nan 0.000 0.279 174 P C -1.508 175.814 177.300 0.037 0.000 1.252 174 P CA -0.489 62.589 63.100 -0.038 0.000 0.811 174 P CB 0.388 32.086 31.700 -0.003 0.000 1.035 175 Y N 0.326 120.606 120.300 -0.035 0.000 2.499 175 Y HA 0.428 4.982 4.550 0.006 0.000 0.347 175 Y C -0.140 175.622 175.900 -0.229 0.000 0.987 175 Y CA -1.433 56.559 58.100 -0.181 0.000 1.044 175 Y CB 1.614 39.943 38.460 -0.218 0.000 1.245 175 Y HN 0.147 nan 8.280 nan 0.000 0.461 176 L N 3.677 124.716 121.223 -0.306 0.000 2.334 176 L HA 0.449 4.793 4.340 0.006 0.000 0.273 176 L C -1.361 174.988 176.870 -0.867 0.000 1.013 176 L CA -1.059 53.518 54.840 -0.437 0.000 0.816 176 L CB 1.321 43.126 42.059 -0.423 0.000 1.278 176 L HN 0.600 nan 8.230 nan 0.000 0.431 177 Y N 2.379 122.293 120.300 -0.643 0.000 2.327 177 Y HA 0.390 4.945 4.550 0.007 0.000 0.325 177 Y C -0.518 174.972 175.900 -0.684 0.000 0.999 177 Y CA -0.537 57.180 58.100 -0.638 0.000 1.195 177 Y CB 1.417 39.602 38.460 -0.459 0.000 1.132 177 Y HN 0.266 nan 8.280 nan 0.000 0.455 178 F N 2.228 122.034 119.950 -0.239 0.000 2.371 178 F HA 0.597 5.129 4.527 0.008 0.000 0.363 178 F C 0.903 176.725 175.800 0.037 0.000 1.122 178 F CA -0.830 56.992 58.000 -0.296 0.000 1.129 178 F CB 1.034 39.635 39.000 -0.665 0.000 1.173 178 F HN 0.539 nan 8.300 nan 0.000 0.489 179 G N 4.087 113.098 108.800 0.351 0.000 2.410 179 G HA2 0.701 4.665 3.960 0.006 0.000 0.330 179 G HA3 0.701 4.665 3.960 0.006 0.000 0.330 179 G C -0.735 174.494 174.900 0.549 0.000 1.142 179 G CA -0.922 44.466 45.100 0.479 0.000 0.902 179 G HN 0.637 nan 8.290 nan 0.000 0.491 180 M N 0.452 120.313 119.600 0.434 0.000 2.819 180 M HA 0.577 5.061 4.480 0.006 0.000 0.300 180 M C -0.245 176.217 176.300 0.270 0.000 1.237 180 M CA -1.245 54.274 55.300 0.365 0.000 0.813 180 M CB 2.097 34.820 32.600 0.205 0.000 1.755 180 M HN 0.617 nan 8.290 nan 0.000 0.484 181 W N 2.514 123.910 121.300 0.160 0.000 2.257 181 W HA 0.086 4.749 4.660 0.005 0.000 0.337 181 W C 0.180 176.751 176.519 0.086 0.000 1.321 181 W CA 0.696 58.121 57.345 0.133 0.000 1.267 181 W CB 0.534 30.072 29.460 0.129 0.000 1.187 181 W HN 1.006 nan 8.180 nan 0.000 0.565 182 K N 2.557 122.370 120.400 -0.978 0.000 3.470 182 K HA -0.201 4.122 4.320 0.006 0.000 0.305 182 K C 0.011 176.304 176.600 -0.511 0.000 1.363 182 K CA 1.261 56.837 56.287 -1.186 0.000 0.927 182 K CB -1.692 29.924 32.500 -1.475 0.000 1.355 182 K HN 0.687 nan 8.250 nan 0.000 0.466 183 T N -0.778 113.549 114.554 -0.379 0.000 2.909 183 T HA 0.609 4.962 4.350 0.006 0.000 0.289 183 T C 0.090 174.547 174.700 -0.405 0.000 1.005 183 T CA -0.423 61.414 62.100 -0.439 0.000 1.084 183 T CB 1.886 70.314 68.868 -0.732 0.000 0.975 183 T HN 0.165 nan 8.240 nan 0.000 0.509 184 S N 1.124 116.626 115.700 -0.329 0.000 2.549 184 S HA 0.687 5.160 4.470 0.006 0.000 0.280 184 S C -0.862 173.749 174.600 0.019 0.000 1.109 184 S CA -1.072 57.026 58.200 -0.171 0.000 0.905 184 S CB 0.955 64.069 63.200 -0.143 0.000 1.081 184 S HN 0.803 nan 8.310 nan 0.000 0.477 185 F N 0.387 120.241 119.950 -0.160 0.000 2.444 185 F HA 0.914 5.444 4.527 0.005 0.000 0.342 185 F C 0.292 176.018 175.800 -0.123 0.000 1.121 185 F CA -1.262 56.664 58.000 -0.123 0.000 0.997 185 F CB 0.473 39.383 39.000 -0.150 0.000 1.130 185 F HN 0.673 nan 8.300 nan 0.000 0.454 186 A N 3.194 125.998 122.820 -0.027 0.000 2.310 186 A HA 0.249 4.572 4.320 0.006 0.000 0.260 186 A C -0.878 176.731 177.584 0.041 0.000 1.112 186 A CA -0.605 51.415 52.037 -0.030 0.000 0.804 186 A CB 0.199 19.222 19.000 0.038 0.000 1.081 186 A HN 0.903 nan 8.150 nan 0.000 0.499 187 W N 1.389 122.757 121.300 0.113 0.000 2.308 187 W HA 0.440 5.103 4.660 0.006 0.000 0.324 187 W C 0.712 177.381 176.519 0.250 0.000 1.387 187 W CA 1.477 58.911 57.345 0.149 0.000 1.250 187 W CB 0.377 29.869 29.460 0.052 0.000 1.257 187 W HN 0.807 nan 8.180 nan 0.000 0.554 188 H N 0.351 119.587 119.070 0.277 0.000 3.024 188 H HA 0.338 4.898 4.556 0.006 0.000 0.324 188 H C -0.828 174.344 175.328 -0.259 0.000 1.347 188 H CA -0.884 55.213 56.048 0.082 0.000 1.182 188 H CB 0.507 30.258 29.762 -0.020 0.000 1.889 188 H HN 0.282 nan 8.280 nan 0.000 0.528 189 T N -0.446 113.786 114.554 -0.537 0.000 2.936 189 T HA 0.361 4.715 4.350 0.006 0.000 0.282 189 T C 0.128 174.746 174.700 -0.136 0.000 1.003 189 T CA -0.906 60.890 62.100 -0.505 0.000 1.005 189 T CB 1.790 70.285 68.868 -0.621 0.000 1.097 189 T HN 0.513 nan 8.240 nan 0.000 0.532 190 E N 1.253 121.443 120.200 -0.018 0.000 2.392 190 E HA 0.129 4.483 4.350 0.006 0.000 0.259 190 E C -0.132 176.529 176.600 0.102 0.000 1.108 190 E CA -0.334 56.124 56.400 0.097 0.000 0.916 190 E CB 0.308 30.034 29.700 0.045 0.000 0.989 190 E HN 0.622 nan 8.360 nan 0.000 0.432 191 D N 2.424 122.896 120.400 0.120 0.000 2.533 191 D HA -0.100 4.544 4.640 0.006 0.000 0.236 191 D C 1.000 177.385 176.300 0.142 0.000 1.137 191 D CA 0.583 54.654 54.000 0.118 0.000 0.867 191 D CB 0.375 41.234 40.800 0.098 0.000 1.170 191 D HN 0.289 nan 8.370 nan 0.000 0.474 192 M N 1.282 120.991 119.600 0.182 0.000 2.811 192 M HA -0.262 4.221 4.480 0.006 0.000 0.183 192 M C -0.266 176.254 176.300 0.366 0.000 0.618 192 M CA 0.692 56.155 55.300 0.273 0.000 0.633 192 M CB -1.742 31.080 32.600 0.371 0.000 2.305 192 M HN 0.512 nan 8.290 nan 0.000 0.472 193 D N -0.052 120.492 120.400 0.240 0.000 2.723 193 D HA -0.171 4.472 4.640 0.006 0.000 0.236 193 D C 0.159 176.597 176.300 0.229 0.000 1.138 193 D CA 0.830 54.956 54.000 0.211 0.000 0.676 193 D CB -1.192 39.774 40.800 0.276 0.000 1.069 193 D HN 0.519 nan 8.370 nan 0.000 0.430 194 L N -0.663 120.612 121.223 0.087 0.000 2.490 194 L HA 0.275 4.619 4.340 0.006 0.000 0.245 194 L C 1.127 177.775 176.870 -0.371 0.000 1.185 194 L CA -0.604 54.070 54.840 -0.277 0.000 0.813 194 L CB 0.255 42.040 42.059 -0.456 0.000 1.233 194 L HN -0.061 nan 8.230 nan 0.000 0.489 195 Y N -0.640 119.223 120.300 -0.728 0.000 2.299 195 Y HA 0.336 4.890 4.550 0.005 0.000 0.335 195 Y C 0.621 176.113 175.900 -0.680 0.000 1.287 195 Y CA -0.414 57.154 58.100 -0.887 0.000 1.424 195 Y CB 1.004 38.360 38.460 -1.841 0.000 1.326 195 Y HN 0.511 nan 8.280 nan 0.000 0.567 196 S N 1.347 116.911 115.700 -0.226 0.000 2.627 196 S HA 0.742 5.216 4.470 0.006 0.000 0.283 196 S C -1.264 173.462 174.600 0.211 0.000 1.127 196 S CA -0.943 57.264 58.200 0.013 0.000 0.863 196 S CB 2.004 65.216 63.200 0.020 0.000 1.121 196 S HN 0.682 nan 8.310 nan 0.000 0.479 197 I N 1.315 122.032 120.570 0.245 0.000 2.498 197 I HA 0.495 4.668 4.170 0.006 0.000 0.290 197 I C -1.642 174.609 176.117 0.223 0.000 1.032 197 I CA -0.756 60.675 61.300 0.218 0.000 1.073 197 I CB 1.427 39.477 38.000 0.083 0.000 1.251 197 I HN 0.754 nan 8.210 nan 0.000 0.426 198 N N 7.021 125.875 118.700 0.257 0.000 2.354 198 N HA 0.261 5.004 4.740 0.006 0.000 0.287 198 N C -1.877 173.808 175.510 0.291 0.000 1.016 198 N CA -0.447 52.750 53.050 0.246 0.000 0.871 198 N CB 2.316 40.945 38.487 0.235 0.000 1.299 198 N HN 0.491 nan 8.380 nan 0.000 0.482 199 Y N 2.316 122.656 120.300 0.067 0.000 2.328 199 Y HA 0.362 4.915 4.550 0.005 0.000 0.336 199 Y C -0.970 174.737 175.900 -0.322 0.000 0.960 199 Y CA -1.017 56.937 58.100 -0.244 0.000 1.134 199 Y CB 0.950 39.239 38.460 -0.285 0.000 1.166 199 Y HN 0.411 nan 8.280 nan 0.000 0.464 200 L N 7.439 128.077 121.223 -0.975 0.000 2.312 200 L HA 0.244 4.588 4.340 0.006 0.000 0.287 200 L C 0.990 177.222 176.870 -1.064 0.000 1.091 200 L CA 0.371 54.742 54.840 -0.782 0.000 0.846 200 L CB -0.302 41.459 42.059 -0.496 0.000 1.219 200 L HN 0.822 nan 8.230 nan 0.000 0.439 201 H N 5.147 123.803 119.070 -0.691 0.000 2.319 201 H HA -0.050 4.510 4.556 0.006 0.000 0.299 201 H C -0.051 175.055 175.328 -0.370 0.000 1.092 201 H CA 2.076 57.863 56.048 -0.434 0.000 1.302 201 H CB 0.053 29.560 29.762 -0.425 0.000 1.373 201 H HN 0.600 nan 8.280 nan 0.000 0.497 202 F N -3.174 116.591 119.950 -0.309 0.000 2.773 202 F HA 0.543 5.073 4.527 0.004 0.000 0.314 202 F C 0.330 176.026 175.800 -0.173 0.000 1.160 202 F CA -0.396 57.475 58.000 -0.215 0.000 0.920 202 F CB 0.951 39.810 39.000 -0.235 0.000 1.323 202 F HN 0.345 nan 8.300 nan 0.000 0.457 203 G N 0.585 109.503 108.800 0.197 0.000 2.428 203 G HA2 0.133 4.096 3.960 0.006 0.000 0.202 203 G HA3 0.133 4.096 3.960 0.006 0.000 0.202 203 G C -1.337 173.611 174.900 0.081 0.000 1.247 203 G CA -0.597 44.607 45.100 0.174 0.000 1.020 203 G HN 0.855 nan 8.290 nan 0.000 0.529 204 E N 1.408 121.666 120.200 0.097 0.000 2.374 204 E HA 0.441 4.794 4.350 0.006 0.000 0.260 204 E C -1.867 174.711 176.600 -0.037 0.000 1.101 204 E CA -1.187 55.278 56.400 0.108 0.000 0.907 204 E CB 0.404 30.251 29.700 0.244 0.000 1.014 204 E HN 0.239 nan 8.360 nan 0.000 0.427 205 P HA 0.015 nan 4.420 nan 0.000 0.271 205 P C -0.494 176.521 177.300 -0.474 0.000 1.238 205 P CA 0.274 63.123 63.100 -0.417 0.000 0.794 205 P CB 0.449 31.710 31.700 -0.731 0.000 0.959 206 K N 0.503 120.680 120.400 -0.373 0.000 2.507 206 K HA 0.454 4.777 4.320 0.006 0.000 0.252 206 K C -1.163 175.305 176.600 -0.220 0.000 0.943 206 K CA -0.374 55.759 56.287 -0.257 0.000 0.808 206 K CB 0.994 33.429 32.500 -0.108 0.000 1.142 206 K HN 0.288 nan 8.250 nan 0.000 0.426 207 S N 2.740 118.181 115.700 -0.430 0.000 2.565 207 S HA 0.557 5.031 4.470 0.006 0.000 0.290 207 S C -1.413 172.954 174.600 -0.389 0.000 1.150 207 S CA -0.595 57.391 58.200 -0.357 0.000 1.058 207 S CB 0.489 63.399 63.200 -0.483 0.000 1.032 207 S HN 0.483 nan 8.310 nan 0.000 0.510 208 W N 1.170 122.257 121.300 -0.355 0.000 2.844 208 W HA 0.626 5.290 4.660 0.006 0.000 0.340 208 W C -1.222 175.119 176.519 -0.296 0.000 1.093 208 W CA -0.615 56.626 57.345 -0.173 0.000 1.212 208 W CB 0.739 30.206 29.460 0.013 0.000 1.422 208 W HN 0.542 nan 8.180 nan 0.000 0.515 209 Y N 1.149 121.602 120.300 0.253 0.000 2.536 209 Y HA 0.676 5.229 4.550 0.005 0.000 0.347 209 Y C 0.269 176.419 175.900 0.416 0.000 1.000 209 Y CA -1.075 57.230 58.100 0.341 0.000 1.051 209 Y CB 2.467 41.082 38.460 0.258 0.000 1.259 209 Y HN 0.297 nan 8.280 nan 0.000 0.468 210 S N -0.017 116.154 115.700 0.785 0.000 2.535 210 S HA 0.737 5.211 4.470 0.006 0.000 0.272 210 S C -1.887 173.112 174.600 0.666 0.000 1.149 210 S CA -0.872 57.764 58.200 0.726 0.000 0.888 210 S CB 1.220 64.718 63.200 0.497 0.000 1.110 210 S HN 0.379 nan 8.310 nan 0.000 0.463 211 V N 2.767 123.026 119.914 0.576 0.000 2.435 211 V HA 0.535 4.658 4.120 0.006 0.000 0.290 211 V C -2.401 173.869 176.094 0.293 0.000 1.030 211 V CA -2.176 60.342 62.300 0.364 0.000 0.881 211 V CB 1.539 33.472 31.823 0.183 0.000 0.983 211 V HN 0.769 nan 8.190 nan 0.000 0.445 212 P HA 0.121 nan 4.420 nan 0.000 0.265 212 P C -2.115 175.253 177.300 0.114 0.000 1.193 212 P CA -0.925 62.280 63.100 0.176 0.000 0.765 212 P CB 0.214 32.050 31.700 0.226 0.000 0.823 213 P HA -0.200 nan 4.420 nan 0.000 0.217 213 P C 0.994 178.178 177.300 -0.194 0.000 1.148 213 P CA 1.488 64.588 63.100 -0.001 0.000 0.828 213 P CB -0.034 31.675 31.700 0.015 0.000 0.783 214 E N -1.713 118.371 120.200 -0.193 0.000 2.160 214 E HA -0.184 4.169 4.350 0.006 0.000 0.195 214 E C 1.400 177.781 176.600 -0.364 0.000 0.991 214 E CA 1.144 57.385 56.400 -0.265 0.000 0.810 214 E CB -0.737 28.745 29.700 -0.363 0.000 0.742 214 E HN 0.512 nan 8.360 nan 0.000 0.466 215 H N -1.550 117.566 119.070 0.076 0.000 2.594 215 H HA 0.302 4.862 4.556 0.006 0.000 0.279 215 H C 1.831 177.203 175.328 0.074 0.000 1.042 215 H CA 0.523 56.614 56.048 0.073 0.000 1.177 215 H CB 0.331 30.125 29.762 0.053 0.000 1.524 215 H HN 0.229 nan 8.280 nan 0.000 0.537 216 G N 1.937 110.860 108.800 0.206 0.000 2.505 216 G HA2 -0.289 3.674 3.960 0.006 0.000 0.220 216 G HA3 -0.289 3.674 3.960 0.006 0.000 0.220 216 G C 1.867 176.872 174.900 0.175 0.000 1.145 216 G CA 0.513 45.735 45.100 0.202 0.000 0.761 216 G HN 0.193 nan 8.290 nan 0.000 0.571 217 K N 0.334 120.895 120.400 0.268 0.000 2.147 217 K HA 0.010 4.334 4.320 0.006 0.000 0.205 217 K C 2.655 179.287 176.600 0.053 0.000 1.049 217 K CA 0.614 57.008 56.287 0.179 0.000 0.936 217 K CB -0.280 32.313 32.500 0.156 0.000 0.722 217 K HN 0.324 nan 8.250 nan 0.000 0.446 218 R N 0.475 121.005 120.500 0.050 0.000 2.073 218 R HA -0.131 4.212 4.340 0.006 0.000 0.234 218 R C 2.357 178.589 176.300 -0.113 0.000 1.134 218 R CA 1.160 57.255 56.100 -0.009 0.000 0.952 218 R CB -0.506 29.815 30.300 0.035 0.000 0.850 218 R HN 0.052 nan 8.270 nan 0.000 0.433 219 L N 1.720 122.832 121.223 -0.185 0.000 2.046 219 L HA -0.174 4.169 4.340 0.006 0.000 0.208 219 L C 1.743 178.385 176.870 -0.380 0.000 1.077 219 L CA 1.839 56.460 54.840 -0.365 0.000 0.747 219 L CB -0.333 41.372 42.059 -0.590 0.000 0.896 219 L HN 0.146 nan 8.230 nan 0.000 0.432 220 E N -1.225 118.777 120.200 -0.331 0.000 2.085 220 E HA -0.240 4.114 4.350 0.006 0.000 0.194 220 E C 2.312 178.833 176.600 -0.131 0.000 0.994 220 E CA 1.401 57.669 56.400 -0.220 0.000 0.801 220 E CB -0.116 29.542 29.700 -0.070 0.000 0.743 220 E HN 0.299 nan 8.360 nan 0.000 0.453 221 R N 0.304 120.733 120.500 -0.119 0.000 2.083 221 R HA -0.124 4.220 4.340 0.006 0.000 0.237 221 R C 2.385 178.549 176.300 -0.227 0.000 1.137 221 R CA 1.212 57.238 56.100 -0.122 0.000 0.951 221 R CB -1.213 29.027 30.300 -0.099 0.000 0.851 221 R HN 0.242 nan 8.270 nan 0.000 0.434 222 L N 0.623 121.663 121.223 -0.304 0.000 2.012 222 L HA -0.053 4.291 4.340 0.006 0.000 0.210 222 L C 2.430 178.951 176.870 -0.582 0.000 1.073 222 L CA 2.371 56.879 54.840 -0.555 0.000 0.748 222 L CB -0.949 40.855 42.059 -0.425 0.000 0.891 222 L HN 0.297 nan 8.230 nan 0.000 0.431 223 A N -1.121 121.577 122.820 -0.203 0.000 1.933 223 A HA -0.198 4.126 4.320 0.006 0.000 0.218 223 A C 2.417 180.180 177.584 0.299 0.000 1.175 223 A CA 1.900 54.025 52.037 0.146 0.000 0.628 223 A CB -0.598 18.452 19.000 0.083 0.000 0.814 223 A HN 0.360 nan 8.150 nan 0.000 0.444 224 K N -0.978 119.503 120.400 0.135 0.000 2.211 224 K HA 0.003 4.326 4.320 0.006 0.000 0.203 224 K C 2.160 178.741 176.600 -0.031 0.000 1.050 224 K CA 0.827 57.206 56.287 0.154 0.000 0.945 224 K CB -1.032 31.529 32.500 0.102 0.000 0.732 224 K HN 0.705 nan 8.250 nan 0.000 0.451 225 G N -0.656 108.007 108.800 -0.228 0.000 2.448 225 G HA2 -0.099 3.864 3.960 0.006 0.000 0.218 225 G HA3 -0.099 3.864 3.960 0.006 0.000 0.218 225 G C 1.206 175.936 174.900 -0.283 0.000 1.135 225 G CA 0.344 45.249 45.100 -0.325 0.000 0.784 225 G HN 0.408 nan 8.290 nan 0.000 0.543 226 F N -0.344 119.462 119.950 -0.240 0.000 2.473 226 F HA 0.385 4.916 4.527 0.006 0.000 0.294 226 F C 0.565 175.895 175.800 -0.783 0.000 1.103 226 F CA -0.700 56.985 58.000 -0.525 0.000 1.442 226 F CB -0.044 38.583 39.000 -0.621 0.000 1.097 226 F HN 0.003 nan 8.300 nan 0.000 0.547 227 F N 0.584 120.566 119.950 0.054 0.000 2.564 227 F HA 0.351 4.881 4.527 0.006 0.000 0.329 227 F C -1.648 174.015 175.800 -0.228 0.000 1.458 227 F CA -2.268 55.662 58.000 -0.117 0.000 1.117 227 F CB 0.004 38.866 39.000 -0.230 0.000 1.383 227 F HN -0.245 nan 8.300 nan 0.000 0.571 228 P HA -0.200 nan 4.420 nan 0.000 0.216 228 P C 1.865 179.119 177.300 -0.076 0.000 1.154 228 P CA 1.884 64.950 63.100 -0.057 0.000 0.865 228 P CB 0.227 31.897 31.700 -0.049 0.000 0.789 229 G N -0.031 108.732 108.800 -0.062 0.000 2.459 229 G HA2 -0.260 3.703 3.960 0.006 0.000 0.217 229 G HA3 -0.260 3.703 3.960 0.006 0.000 0.217 229 G C 1.813 176.644 174.900 -0.115 0.000 1.183 229 G CA 1.329 46.396 45.100 -0.056 0.000 0.776 229 G HN 0.245 nan 8.290 nan 0.000 0.552 230 S N 1.161 116.712 115.700 -0.249 0.000 2.368 230 S HA -0.043 4.431 4.470 0.006 0.000 0.225 230 S C 2.791 177.135 174.600 -0.428 0.000 1.030 230 S CA 1.300 59.244 58.200 -0.426 0.000 0.999 230 S CB -0.476 62.167 63.200 -0.929 0.000 0.844 230 S HN 0.616 nan 8.310 nan 0.000 0.459 231 A N 1.157 123.668 122.820 -0.515 0.000 1.940 231 A HA -0.134 4.189 4.320 0.006 0.000 0.219 231 A C 2.343 179.942 177.584 0.024 0.000 1.176 231 A CA 2.121 54.115 52.037 -0.071 0.000 0.631 231 A CB -1.354 17.672 19.000 0.045 0.000 0.814 231 A HN 0.597 nan 8.150 nan 0.000 0.446 232 Q N -0.927 118.860 119.800 -0.022 0.000 2.119 232 Q HA -0.093 4.250 4.340 0.006 0.000 0.201 232 Q C 2.259 178.278 176.000 0.031 0.000 0.972 232 Q CA 2.091 57.900 55.803 0.010 0.000 0.847 232 Q CB -1.095 27.641 28.738 -0.003 0.000 0.903 232 Q HN 0.686 nan 8.270 nan 0.000 0.433 233 S N -1.602 114.116 115.700 0.029 0.000 2.470 233 S HA 0.195 4.668 4.470 0.006 0.000 0.225 233 S C 0.633 175.295 174.600 0.104 0.000 1.006 233 S CA 0.430 58.667 58.200 0.061 0.000 0.934 233 S CB -0.090 63.147 63.200 0.061 0.000 0.778 233 S HN 0.791 nan 8.310 nan 0.000 0.517 234 C N 1.446 120.824 119.300 0.129 0.000 2.608 234 C HA 0.394 4.857 4.460 0.006 0.000 0.325 234 C C 1.136 176.224 174.990 0.162 0.000 1.147 234 C CA -0.782 58.335 59.018 0.166 0.000 1.359 234 C CB 0.974 28.857 27.740 0.238 0.000 1.912 234 C HN 0.479 nan 8.230 nan 0.000 0.466 235 E N 2.771 123.048 120.200 0.128 0.000 2.209 235 E HA -0.071 4.282 4.350 0.006 0.000 0.196 235 E C 0.960 177.627 176.600 0.110 0.000 0.993 235 E CA 1.299 57.767 56.400 0.113 0.000 0.819 235 E CB 0.168 29.922 29.700 0.089 0.000 0.745 235 E HN 0.712 nan 8.360 nan 0.000 0.477 236 A N 0.642 123.512 122.820 0.084 0.000 3.355 236 A HA 0.235 4.558 4.320 0.006 0.000 0.290 236 A C 0.509 178.004 177.584 -0.148 0.000 0.973 236 A CA -0.596 51.442 52.037 0.002 0.000 0.933 236 A CB -0.797 18.226 19.000 0.038 0.000 1.138 236 A HN 0.324 nan 8.150 nan 0.000 0.490 237 F N -0.828 118.984 119.950 -0.229 0.000 2.333 237 F HA -0.089 4.441 4.527 0.005 0.000 0.300 237 F C 1.137 176.648 175.800 -0.482 0.000 1.083 237 F CA 1.093 58.731 58.000 -0.603 0.000 1.395 237 F CB -0.585 38.204 39.000 -0.352 0.000 1.056 237 F HN 0.296 nan 8.300 nan 0.000 0.529 238 L N 0.495 121.188 121.223 -0.884 0.000 2.191 238 L HA -0.122 4.221 4.340 0.006 0.000 0.212 238 L C 2.567 179.362 176.870 -0.125 0.000 1.103 238 L CA 1.067 55.612 54.840 -0.490 0.000 0.769 238 L CB -0.625 41.235 42.059 -0.331 0.000 0.908 238 L HN 0.165 nan 8.230 nan 0.000 0.438 239 R N -0.848 119.590 120.500 -0.104 0.000 2.237 239 R HA -0.123 4.220 4.340 0.006 0.000 0.219 239 R C 1.825 178.203 176.300 0.130 0.000 1.080 239 R CA 0.774 56.901 56.100 0.046 0.000 0.995 239 R CB -0.407 29.941 30.300 0.080 0.000 0.875 239 R HN 0.601 nan 8.270 nan 0.000 0.462 240 H N 0.730 119.824 119.070 0.040 0.000 2.521 240 H HA 0.022 4.581 4.556 0.006 0.000 0.286 240 H C 0.256 175.575 175.328 -0.014 0.000 1.034 240 H CA 0.159 56.224 56.048 0.028 0.000 1.278 240 H CB 0.134 29.926 29.762 0.050 0.000 1.386 240 H HN -0.001 nan 8.280 nan 0.000 0.567 241 K N -0.542 119.907 120.400 0.081 0.000 3.125 241 K HA -0.214 4.109 4.320 0.006 0.000 0.268 241 K C 0.028 176.629 176.600 0.002 0.000 1.078 241 K CA 0.713 56.993 56.287 -0.010 0.000 0.775 241 K CB -1.242 31.188 32.500 -0.117 0.000 1.253 241 K HN 0.443 nan 8.250 nan 0.000 0.486 242 M N -0.776 118.832 119.600 0.014 0.000 2.306 242 M HA 0.035 4.519 4.480 0.006 0.000 0.292 242 M C -0.092 176.178 176.300 -0.051 0.000 1.018 242 M CA 0.194 55.463 55.300 -0.052 0.000 1.007 242 M CB 1.209 33.732 32.600 -0.128 0.000 1.510 242 M HN -0.049 nan 8.290 nan 0.000 0.537 243 T N 2.581 117.134 114.554 -0.001 0.000 2.756 243 T HA 0.616 4.969 4.350 0.006 0.000 0.290 243 T C -0.388 174.433 174.700 0.202 0.000 0.985 243 T CA -0.262 61.837 62.100 -0.003 0.000 0.955 243 T CB 1.075 69.904 68.868 -0.066 0.000 0.930 243 T HN 0.110 nan 8.240 nan 0.000 0.451 244 L N 4.389 125.783 121.223 0.284 0.000 2.325 244 L HA 0.688 5.032 4.340 0.006 0.000 0.278 244 L C -0.377 176.829 176.870 0.560 0.000 1.023 244 L CA -0.899 54.215 54.840 0.456 0.000 0.811 244 L CB 1.484 43.790 42.059 0.412 0.000 1.249 244 L HN 0.511 nan 8.230 nan 0.000 0.431 245 I N 1.569 122.515 120.570 0.627 0.000 2.548 245 I HA 0.210 4.384 4.170 0.006 0.000 0.287 245 I C 0.075 176.179 176.117 -0.021 0.000 1.103 245 I CA -0.456 61.005 61.300 0.268 0.000 1.049 245 I CB 2.275 40.308 38.000 0.054 0.000 1.232 245 I HN 0.665 nan 8.210 nan 0.000 0.429 246 S N 6.824 122.225 115.700 -0.498 0.000 2.579 246 S HA 0.316 4.789 4.470 0.006 0.000 0.275 246 S C -1.560 172.525 174.600 -0.858 0.000 1.345 246 S CA -0.785 56.602 58.200 -1.356 0.000 1.031 246 S CB 0.901 63.381 63.200 -1.200 0.000 0.892 246 S HN 0.497 nan 8.310 nan 0.000 0.529 247 P HA -0.073 nan 4.420 nan 0.000 0.218 247 P C 1.634 178.727 177.300 -0.346 0.000 1.149 247 P CA 0.953 63.628 63.100 -0.707 0.000 0.817 247 P CB -0.137 31.367 31.700 -0.326 0.000 0.785 248 L N -1.722 119.331 121.223 -0.284 0.000 2.042 248 L HA -0.169 4.175 4.340 0.006 0.000 0.210 248 L C 2.758 179.557 176.870 -0.118 0.000 1.076 248 L CA 1.424 56.185 54.840 -0.131 0.000 0.749 248 L CB -0.927 41.054 42.059 -0.129 0.000 0.893 248 L HN -0.022 nan 8.230 nan 0.000 0.432 249 M N -0.128 119.357 119.600 -0.192 0.000 2.159 249 M HA -0.166 4.318 4.480 0.006 0.000 0.263 249 M C 2.093 178.411 176.300 0.029 0.000 1.063 249 M CA 1.760 57.009 55.300 -0.085 0.000 1.110 249 M CB -0.367 32.108 32.600 -0.208 0.000 1.374 249 M HN 0.080 nan 8.290 nan 0.000 0.411 250 L N -0.937 120.212 121.223 -0.124 0.000 2.017 250 L HA -0.266 4.077 4.340 0.006 0.000 0.208 250 L C 2.364 179.291 176.870 0.095 0.000 1.073 250 L CA 1.418 56.209 54.840 -0.080 0.000 0.745 250 L CB -0.830 41.011 42.059 -0.363 0.000 0.894 250 L HN 0.275 nan 8.230 nan 0.000 0.432 251 K N 0.290 120.769 120.400 0.131 0.000 2.057 251 K HA -0.231 4.093 4.320 0.006 0.000 0.207 251 K C 2.171 178.799 176.600 0.048 0.000 1.049 251 K CA 1.350 57.738 56.287 0.167 0.000 0.931 251 K CB -0.090 32.514 32.500 0.173 0.000 0.714 251 K HN 0.160 nan 8.250 nan 0.000 0.440 252 K N -0.074 120.320 120.400 -0.010 0.000 2.211 252 K HA -0.145 4.178 4.320 0.006 0.000 0.203 252 K C 0.612 177.007 176.600 -0.342 0.000 1.050 252 K CA 1.315 57.496 56.287 -0.177 0.000 0.945 252 K CB 0.150 32.521 32.500 -0.215 0.000 0.732 252 K HN 0.159 nan 8.250 nan 0.000 0.451 253 Y N -0.733 119.575 120.300 0.014 0.000 2.636 253 Y HA 0.257 4.811 4.550 0.006 0.000 0.260 253 Y C 0.980 176.874 175.900 -0.011 0.000 1.177 253 Y CA 0.136 58.242 58.100 0.010 0.000 1.209 253 Y CB 1.397 39.879 38.460 0.038 0.000 1.166 253 Y HN 0.255 nan 8.280 nan 0.000 0.531 254 G N 0.505 109.356 108.800 0.086 0.000 2.148 254 G HA2 -0.262 3.702 3.960 0.006 0.000 0.254 254 G HA3 -0.262 3.702 3.960 0.006 0.000 0.254 254 G C -0.029 174.888 174.900 0.029 0.000 0.981 254 G CA -0.073 45.051 45.100 0.041 0.000 0.670 254 G HN 0.140 nan 8.290 nan 0.000 0.528 255 I N 1.579 122.185 120.570 0.061 0.000 2.517 255 I HA 0.231 4.405 4.170 0.006 0.000 0.285 255 I C -1.825 174.363 176.117 0.118 0.000 1.106 255 I CA -2.743 58.578 61.300 0.036 0.000 1.402 255 I CB 0.121 38.113 38.000 -0.012 0.000 1.399 255 I HN -0.106 nan 8.210 nan 0.000 0.535 256 P HA 0.287 nan 4.420 nan 0.000 0.276 256 P C -0.774 176.659 177.300 0.221 0.000 1.243 256 P CA 0.143 63.252 63.100 0.016 0.000 0.768 256 P CB 0.333 31.921 31.700 -0.187 0.000 0.856 257 F N 0.360 120.365 119.950 0.091 0.000 2.685 257 F HA 0.832 5.362 4.527 0.006 0.000 0.315 257 F C -1.465 174.465 175.800 0.216 0.000 1.126 257 F CA -1.024 57.093 58.000 0.196 0.000 0.950 257 F CB 1.617 40.774 39.000 0.261 0.000 1.360 257 F HN 0.079 nan 8.300 nan 0.000 0.469 258 D N 0.482 121.097 120.400 0.357 0.000 2.570 258 D HA 0.484 5.128 4.640 0.006 0.000 0.244 258 D C -1.680 174.860 176.300 0.400 0.000 1.178 258 D CA -0.478 53.633 54.000 0.185 0.000 0.881 258 D CB 2.955 43.825 40.800 0.118 0.000 1.453 258 D HN 0.703 nan 8.370 nan 0.000 0.447 259 K N 0.075 120.621 120.400 0.242 0.000 2.400 259 K HA 0.793 5.117 4.320 0.006 0.000 0.246 259 K C -1.421 175.202 176.600 0.039 0.000 0.995 259 K CA -1.173 55.214 56.287 0.166 0.000 0.840 259 K CB 2.978 35.592 32.500 0.190 0.000 1.293 259 K HN 0.158 nan 8.250 nan 0.000 0.445 260 V N 0.656 120.543 119.914 -0.045 0.000 2.966 260 V HA 0.226 4.349 4.120 0.006 0.000 0.288 260 V C -1.752 174.255 176.094 -0.144 0.000 1.380 260 V CA -0.417 61.823 62.300 -0.100 0.000 0.966 260 V CB 2.385 34.162 31.823 -0.076 0.000 1.115 260 V HN 0.824 nan 8.190 nan 0.000 0.436 261 T N 5.939 120.351 114.554 -0.237 0.000 2.767 261 T HA 0.389 4.742 4.350 0.006 0.000 0.284 261 T C -0.456 174.152 174.700 -0.154 0.000 0.973 261 T CA -0.037 61.922 62.100 -0.234 0.000 0.996 261 T CB 1.163 69.807 68.868 -0.372 0.000 0.927 261 T HN 0.795 nan 8.240 nan 0.000 0.456 262 Q N 3.233 122.984 119.800 -0.081 0.000 2.322 262 Q HA 0.263 4.606 4.340 0.006 0.000 0.256 262 Q C -0.622 175.295 176.000 -0.139 0.000 0.960 262 Q CA -0.442 55.300 55.803 -0.101 0.000 0.934 262 Q CB 0.653 29.387 28.738 -0.006 0.000 1.200 262 Q HN 0.559 nan 8.270 nan 0.000 0.435 263 E N 1.665 121.781 120.200 -0.139 0.000 2.283 263 E HA 0.481 4.835 4.350 0.006 0.000 0.267 263 E C -0.599 175.901 176.600 -0.167 0.000 1.045 263 E CA -0.305 56.017 56.400 -0.130 0.000 0.884 263 E CB 1.172 30.827 29.700 -0.074 0.000 1.106 263 E HN 0.778 nan 8.360 nan 0.000 0.408 264 A N 1.296 124.023 122.820 -0.154 0.000 2.603 264 A HA 0.297 4.620 4.320 0.006 0.000 0.235 264 A C 1.301 178.771 177.584 -0.191 0.000 1.035 264 A CA 1.060 52.979 52.037 -0.196 0.000 0.755 264 A CB -0.922 18.038 19.000 -0.067 0.000 0.954 264 A HN 0.926 nan 8.150 nan 0.000 0.511 265 G N 1.546 110.132 108.800 -0.357 0.000 2.179 265 G HA2 -0.213 3.750 3.960 0.006 0.000 0.260 265 G HA3 -0.213 3.750 3.960 0.006 0.000 0.260 265 G C -0.007 174.826 174.900 -0.113 0.000 0.977 265 G CA 0.723 45.742 45.100 -0.134 0.000 0.641 265 G HN 0.958 nan 8.290 nan 0.000 0.533 266 E N -1.037 118.982 120.200 -0.302 0.000 2.232 266 E HA 0.726 5.079 4.350 0.006 0.000 0.264 266 E C -0.749 175.688 176.600 -0.272 0.000 0.973 266 E CA -0.907 55.375 56.400 -0.197 0.000 0.849 266 E CB 1.178 30.793 29.700 -0.142 0.000 1.198 266 E HN 0.136 nan 8.360 nan 0.000 0.407 267 F N 1.070 121.041 119.950 0.034 0.000 2.492 267 F HA 0.419 4.949 4.527 0.006 0.000 0.327 267 F C 0.078 175.844 175.800 -0.057 0.000 1.079 267 F CA -0.946 57.114 58.000 0.100 0.000 0.967 267 F CB 1.238 40.376 39.000 0.229 0.000 1.169 267 F HN 0.081 nan 8.300 nan 0.000 0.472 268 M N 4.517 124.155 119.600 0.064 0.000 2.383 268 M HA 0.447 4.930 4.480 0.006 0.000 0.325 268 M C -1.030 175.205 176.300 -0.108 0.000 1.092 268 M CA -0.682 54.470 55.300 -0.247 0.000 0.961 268 M CB 1.987 34.022 32.600 -0.941 0.000 1.672 268 M HN 0.255 nan 8.290 nan 0.000 0.438 269 I N 2.126 122.619 120.570 -0.129 0.000 2.378 269 I HA 0.393 4.566 4.170 0.006 0.000 0.291 269 I C 0.315 176.226 176.117 -0.344 0.000 0.992 269 I CA -0.283 60.919 61.300 -0.164 0.000 1.154 269 I CB 1.608 39.490 38.000 -0.197 0.000 1.315 269 I HN 0.561 nan 8.210 nan 0.000 0.448 270 T N 6.446 120.793 114.554 -0.346 0.000 2.907 270 T HA 0.632 4.986 4.350 0.006 0.000 0.284 270 T C -0.379 174.027 174.700 -0.490 0.000 1.004 270 T CA -0.092 61.800 62.100 -0.347 0.000 1.063 270 T CB 0.819 69.454 68.868 -0.388 0.000 0.992 270 T HN 0.128 nan 8.240 nan 0.000 0.483 271 F N 2.028 121.850 119.950 -0.215 0.000 2.523 271 F HA 0.459 4.990 4.527 0.006 0.000 0.329 271 F C -2.064 173.413 175.800 -0.538 0.000 1.061 271 F CA -2.732 54.991 58.000 -0.462 0.000 0.967 271 F CB 0.907 39.764 39.000 -0.239 0.000 1.218 271 F HN 0.290 nan 8.300 nan 0.000 0.480 272 P HA -0.085 nan 4.420 nan 0.000 0.260 272 P C -0.473 176.678 177.300 -0.248 0.000 1.185 272 P CA 0.893 63.622 63.100 -0.618 0.000 0.763 272 P CB -0.171 30.771 31.700 -1.264 0.000 0.776 273 Y N 1.751 121.931 120.300 -0.200 0.000 4.490 273 Y HA -0.235 4.319 4.550 0.006 0.000 0.233 273 Y C 0.634 176.474 175.900 -0.101 0.000 1.101 273 Y CA 1.264 59.303 58.100 -0.102 0.000 2.010 273 Y CB -1.661 36.874 38.460 0.124 0.000 1.622 273 Y HN 0.478 nan 8.280 nan 0.000 0.675 274 G N 1.110 109.848 108.800 -0.103 0.000 2.391 274 G HA2 0.362 4.325 3.960 0.006 0.000 0.305 274 G HA3 0.362 4.325 3.960 0.006 0.000 0.305 274 G C -0.758 174.178 174.900 0.061 0.000 1.072 274 G CA -0.373 44.742 45.100 0.025 0.000 1.016 274 G HN 0.279 nan 8.290 nan 0.000 0.418 275 Y N 3.812 124.151 120.300 0.064 0.000 2.544 275 Y HA 0.184 4.737 4.550 0.005 0.000 0.330 275 Y C 1.363 177.584 175.900 0.534 0.000 1.136 275 Y CA 0.350 58.561 58.100 0.186 0.000 1.417 275 Y CB 0.413 38.946 38.460 0.122 0.000 1.229 275 Y HN 0.646 nan 8.280 nan 0.000 0.532 276 H N 1.052 120.376 119.070 0.425 0.000 2.928 276 H HA 0.955 5.514 4.556 0.005 0.000 0.371 276 H C -1.412 173.786 175.328 -0.216 0.000 1.186 276 H CA -1.364 54.820 56.048 0.227 0.000 1.134 276 H CB 1.527 31.508 29.762 0.366 0.000 1.824 276 H HN 0.633 nan 8.280 nan 0.000 0.554 277 A N 0.031 122.481 122.820 -0.616 0.000 2.581 277 A HA 0.865 5.189 4.320 0.006 0.000 0.290 277 A C -0.478 176.296 177.584 -1.350 0.000 1.119 277 A CA -0.265 51.096 52.037 -1.126 0.000 0.670 277 A CB 1.682 19.668 19.000 -1.691 0.000 1.280 277 A HN 1.427 nan 8.150 nan 0.000 0.425 278 G N -1.620 105.985 108.800 -1.990 0.000 2.325 278 G HA2 0.692 4.656 3.960 0.006 0.000 0.295 278 G HA3 0.692 4.656 3.960 0.006 0.000 0.295 278 G C -1.331 173.033 174.900 -0.892 0.000 1.274 278 G CA 0.219 44.546 45.100 -1.287 0.000 0.857 278 G HN 2.143 nan 8.290 nan 0.000 0.499 279 F N -1.460 118.119 119.950 -0.618 0.000 2.668 279 F HA 0.751 5.281 4.527 0.005 0.000 0.309 279 F C -1.080 174.574 175.800 -0.244 0.000 1.117 279 F CA -1.580 56.098 58.000 -0.536 0.000 0.951 279 F CB 1.192 39.549 39.000 -1.072 0.000 1.323 279 F HN 0.362 nan 8.300 nan 0.000 0.451 280 N N 0.765 119.452 118.700 -0.021 0.000 2.498 280 N HA 0.225 4.968 4.740 0.006 0.000 0.287 280 N C 0.404 176.153 175.510 0.398 0.000 1.097 280 N CA -0.495 52.606 53.050 0.086 0.000 0.973 280 N CB 1.027 39.519 38.487 0.008 0.000 1.153 280 N HN 0.840 nan 8.380 nan 0.000 0.472 281 H N 0.254 119.467 119.070 0.239 0.000 2.502 281 H HA 0.103 4.662 4.556 0.005 0.000 0.283 281 H C 1.106 176.734 175.328 0.499 0.000 1.015 281 H CA 0.239 56.556 56.048 0.450 0.000 1.298 281 H CB 0.773 30.707 29.762 0.286 0.000 1.411 281 H HN 0.702 nan 8.280 nan 0.000 0.556 282 G N 0.096 109.191 108.800 0.493 0.000 2.392 282 G HA2 0.069 4.032 3.960 0.006 0.000 0.260 282 G HA3 0.069 4.032 3.960 0.006 0.000 0.260 282 G C -1.730 173.411 174.900 0.402 0.000 1.226 282 G CA -0.893 44.479 45.100 0.454 0.000 0.913 282 G HN 0.084 nan 8.290 nan 0.000 0.483 283 F N 3.266 123.391 119.950 0.292 0.000 2.543 283 F HA 0.534 5.064 4.527 0.005 0.000 0.375 283 F C 0.327 176.304 175.800 0.295 0.000 1.075 283 F CA -0.027 58.173 58.000 0.334 0.000 1.225 283 F CB 0.268 39.462 39.000 0.323 0.000 1.099 283 F HN 0.872 nan 8.300 nan 0.000 0.561 284 N N 4.623 122.967 118.700 -0.594 0.000 3.227 284 N HA 0.335 5.079 4.740 0.006 0.000 0.241 284 N C -2.115 172.950 175.510 -0.740 0.000 1.480 284 N CA -0.829 51.857 53.050 -0.606 0.000 0.886 284 N CB 1.214 39.539 38.487 -0.268 0.000 1.406 284 N HN 0.731 nan 8.380 nan 0.000 0.514 285 C N 0.362 119.096 119.300 -0.943 0.000 2.686 285 C HA 0.970 5.434 4.460 0.006 0.000 0.318 285 C C -1.126 173.508 174.990 -0.594 0.000 1.160 285 C CA 0.280 58.767 59.018 -0.885 0.000 1.396 285 C CB 0.296 27.276 27.740 -1.267 0.000 1.924 285 C HN 1.063 nan 8.230 nan 0.000 0.471 286 A N 3.977 126.578 122.820 -0.365 0.000 2.539 286 A HA 0.869 5.192 4.320 0.006 0.000 0.296 286 A C -1.373 176.243 177.584 0.053 0.000 1.073 286 A CA -0.395 51.553 52.037 -0.148 0.000 0.700 286 A CB 1.531 20.448 19.000 -0.140 0.000 1.296 286 A HN 0.915 nan 8.150 nan 0.000 0.405 287 E N 0.325 120.626 120.200 0.169 0.000 2.248 287 E HA 0.676 5.029 4.350 0.006 0.000 0.267 287 E C -0.762 175.999 176.600 0.269 0.000 0.877 287 E CA -0.369 56.199 56.400 0.280 0.000 0.759 287 E CB 1.647 31.632 29.700 0.476 0.000 1.182 287 E HN 0.954 nan 8.360 nan 0.000 0.418 288 S N 2.179 118.046 115.700 0.278 0.000 2.570 288 S HA 0.711 5.185 4.470 0.006 0.000 0.270 288 S C -0.808 173.886 174.600 0.156 0.000 1.149 288 S CA -0.668 57.666 58.200 0.223 0.000 0.837 288 S CB 2.111 65.438 63.200 0.211 0.000 1.124 288 S HN 0.454 nan 8.310 nan 0.000 0.465 289 T N 0.473 115.081 114.554 0.089 0.000 2.762 289 T HA 0.556 4.909 4.350 0.006 0.000 0.301 289 T C -1.516 173.208 174.700 0.040 0.000 1.299 289 T CA -0.679 61.429 62.100 0.014 0.000 1.005 289 T CB 1.256 70.090 68.868 -0.056 0.000 1.377 289 T HN 0.807 nan 8.240 nan 0.000 0.504 290 N N 0.010 118.702 118.700 -0.013 0.000 2.482 290 N HA 0.809 5.552 4.740 0.006 0.000 0.279 290 N C -0.878 174.638 175.510 0.010 0.000 1.182 290 N CA -0.565 52.458 53.050 -0.045 0.000 0.969 290 N CB 1.051 39.456 38.487 -0.136 0.000 1.201 290 N HN 0.579 nan 8.380 nan 0.000 0.523 291 F N -1.802 118.011 119.950 -0.228 0.000 2.789 291 F HA 0.906 5.436 4.527 0.005 0.000 0.319 291 F C -1.562 174.006 175.800 -0.386 0.000 1.168 291 F CA -1.242 56.579 58.000 -0.299 0.000 0.934 291 F CB 0.824 39.664 39.000 -0.266 0.000 1.375 291 F HN 0.466 nan 8.300 nan 0.000 0.480 292 A N 0.302 122.929 122.820 -0.322 0.000 2.527 292 A HA 0.895 5.219 4.320 0.006 0.000 0.293 292 A C -0.704 176.747 177.584 -0.223 0.000 1.117 292 A CA -0.164 51.600 52.037 -0.456 0.000 0.723 292 A CB 1.432 20.016 19.000 -0.694 0.000 1.313 292 A HN 1.422 nan 8.150 nan 0.000 0.411 293 T N -2.139 112.351 114.554 -0.106 0.000 2.831 293 T HA 0.517 4.871 4.350 0.006 0.000 0.287 293 T C 0.773 175.472 174.700 -0.002 0.000 1.070 293 T CA -0.636 61.418 62.100 -0.077 0.000 1.010 293 T CB 1.217 70.029 68.868 -0.094 0.000 1.264 293 T HN 0.534 nan 8.240 nan 0.000 0.532 294 R N -0.398 120.047 120.500 -0.092 0.000 2.120 294 R HA 0.043 4.386 4.340 0.006 0.000 0.234 294 R C 2.652 178.932 176.300 -0.033 0.000 1.123 294 R CA 1.158 57.154 56.100 -0.174 0.000 0.975 294 R CB -0.264 29.930 30.300 -0.176 0.000 0.866 294 R HN 0.591 nan 8.270 nan 0.000 0.446 295 R N -0.106 120.429 120.500 0.058 0.000 2.152 295 R HA -0.199 4.144 4.340 0.006 0.000 0.232 295 R C 1.824 178.245 176.300 0.202 0.000 1.117 295 R CA 1.537 57.705 56.100 0.113 0.000 0.981 295 R CB -0.223 30.152 30.300 0.125 0.000 0.870 295 R HN 0.370 nan 8.270 nan 0.000 0.451 296 W N 0.753 122.070 121.300 0.028 0.000 2.436 296 W HA -0.064 4.599 4.660 0.006 0.000 0.284 296 W C 1.318 177.819 176.519 -0.031 0.000 1.225 296 W CA 0.896 58.239 57.345 -0.004 0.000 1.271 296 W CB -0.149 29.278 29.460 -0.055 0.000 1.114 296 W HN -0.001 nan 8.180 nan 0.000 0.559 297 I N 1.045 121.421 120.570 -0.324 0.000 2.145 297 I HA -0.391 3.783 4.170 0.006 0.000 0.244 297 I C 2.440 178.129 176.117 -0.712 0.000 1.075 297 I CA 2.234 63.116 61.300 -0.696 0.000 1.332 297 I CB -0.647 37.174 38.000 -0.298 0.000 1.033 297 I HN 0.014 nan 8.210 nan 0.000 0.410 298 E N 0.283 120.236 120.200 -0.412 0.000 2.110 298 E HA -0.226 4.128 4.350 0.006 0.000 0.193 298 E C 2.044 178.392 176.600 -0.420 0.000 0.988 298 E CA 1.601 57.774 56.400 -0.378 0.000 0.804 298 E CB -0.326 29.196 29.700 -0.297 0.000 0.745 298 E HN 0.504 nan 8.360 nan 0.000 0.458 299 Y N -0.388 119.620 120.300 -0.487 0.000 2.181 299 Y HA -0.105 4.449 4.550 0.006 0.000 0.288 299 Y C 2.368 177.962 175.900 -0.510 0.000 1.146 299 Y CA 1.363 59.217 58.100 -0.410 0.000 1.164 299 Y CB -0.722 37.559 38.460 -0.298 0.000 0.982 299 Y HN 0.213 nan 8.280 nan 0.000 0.515 300 G N -0.025 108.257 108.800 -0.864 0.000 2.440 300 G HA2 -0.277 3.687 3.960 0.006 0.000 0.218 300 G HA3 -0.277 3.687 3.960 0.006 0.000 0.218 300 G C 1.583 176.271 174.900 -0.353 0.000 1.154 300 G CA 1.115 45.750 45.100 -0.774 0.000 0.767 300 G HN 0.329 nan 8.290 nan 0.000 0.552 301 K N -0.125 120.050 120.400 -0.375 0.000 2.211 301 K HA -0.015 4.308 4.320 0.006 0.000 0.203 301 K C 2.284 178.866 176.600 -0.030 0.000 1.050 301 K CA 1.047 57.248 56.287 -0.143 0.000 0.945 301 K CB 0.010 32.364 32.500 -0.242 0.000 0.732 301 K HN 0.348 nan 8.250 nan 0.000 0.451 302 Q N -0.205 119.528 119.800 -0.112 0.000 2.219 302 Q HA 0.239 4.582 4.340 0.006 0.000 0.209 302 Q C -0.494 175.480 176.000 -0.042 0.000 0.854 302 Q CA -0.453 55.303 55.803 -0.077 0.000 0.960 302 Q CB 1.257 29.900 28.738 -0.158 0.000 1.116 302 Q HN 0.156 nan 8.270 nan 0.000 0.500 303 A N 1.065 123.880 122.820 -0.009 0.000 2.524 303 A HA 0.233 4.557 4.320 0.006 0.000 0.250 303 A C 0.190 177.816 177.584 0.070 0.000 1.078 303 A CA -0.148 51.924 52.037 0.059 0.000 0.761 303 A CB 0.305 19.364 19.000 0.099 0.000 1.012 303 A HN 0.110 nan 8.150 nan 0.000 0.500 304 V N 5.082 125.048 119.914 0.086 0.000 2.455 304 V HA 0.204 4.327 4.120 0.006 0.000 0.273 304 V C 0.388 176.541 176.094 0.098 0.000 1.045 304 V CA 0.131 62.482 62.300 0.086 0.000 0.976 304 V CB 0.204 32.082 31.823 0.091 0.000 0.993 304 V HN 0.694 nan 8.190 nan 0.000 0.475 305 L N 4.054 125.332 121.223 0.092 0.000 2.352 305 L HA 0.475 4.818 4.340 0.006 0.000 0.269 305 L C 0.471 177.403 176.870 0.102 0.000 1.034 305 L CA -0.538 54.362 54.840 0.101 0.000 0.806 305 L CB 1.649 43.769 42.059 0.102 0.000 1.244 305 L HN 0.723 nan 8.230 nan 0.000 0.447 306 C N 1.535 120.905 119.300 0.117 0.000 2.592 306 C HA 0.074 4.537 4.460 0.006 0.000 0.408 306 C C 1.599 176.671 174.990 0.137 0.000 1.436 306 C CA -0.114 58.991 59.018 0.145 0.000 1.595 306 C CB -0.560 27.299 27.740 0.200 0.000 2.487 306 C HN 0.901 nan 8.230 nan 0.000 0.610 307 S N 2.801 118.583 115.700 0.136 0.000 2.557 307 S HA 0.053 4.526 4.470 0.006 0.000 0.223 307 S C 0.926 175.593 174.600 0.111 0.000 0.969 307 S CA 0.293 58.558 58.200 0.109 0.000 0.927 307 S CB -0.497 62.758 63.200 0.092 0.000 0.806 307 S HN 1.147 nan 8.310 nan 0.000 0.489 308 C N 0.382 119.768 119.300 0.144 0.000 3.580 308 C HA 0.529 4.992 4.460 0.006 0.000 0.337 308 C C 0.590 175.629 174.990 0.081 0.000 1.412 308 C CA -0.762 58.329 59.018 0.121 0.000 1.797 308 C CB -0.503 27.339 27.740 0.169 0.000 2.470 308 C HN 0.362 nan 8.230 nan 0.000 0.691 309 R N 0.460 121.009 120.500 0.082 0.000 2.740 309 R HA 0.619 4.962 4.340 0.006 0.000 0.282 309 R C 1.007 177.336 176.300 0.048 0.000 0.969 309 R CA 0.368 56.490 56.100 0.036 0.000 0.918 309 R CB 1.438 31.738 30.300 0.000 0.000 1.175 309 R HN 0.199 nan 8.270 nan 0.000 0.464 310 K N 0.902 121.323 120.400 0.035 0.000 2.031 310 K HA -0.073 4.250 4.320 0.006 0.000 0.205 310 K C 1.189 177.816 176.600 0.045 0.000 1.049 310 K CA 2.025 58.336 56.287 0.039 0.000 0.939 310 K CB -1.082 31.437 32.500 0.031 0.000 0.717 310 K HN 0.846 nan 8.250 nan 0.000 0.438 311 D N 1.785 122.210 120.400 0.041 0.000 2.934 311 D HA 0.453 5.096 4.640 0.006 0.000 0.237 311 D C 0.102 176.439 176.300 0.062 0.000 1.158 311 D CA -0.179 53.849 54.000 0.047 0.000 0.971 311 D CB -0.552 40.272 40.800 0.040 0.000 1.123 311 D HN 0.267 nan 8.370 nan 0.000 0.467 312 M N 0.510 120.152 119.600 0.071 0.000 2.336 312 M HA 0.355 4.838 4.480 0.006 0.000 0.342 312 M C -0.188 176.164 176.300 0.085 0.000 1.128 312 M CA -1.367 53.985 55.300 0.087 0.000 1.016 312 M CB 1.796 34.456 32.600 0.099 0.000 1.665 312 M HN 0.062 nan 8.290 nan 0.000 0.445 313 V N 3.051 123.019 119.914 0.092 0.000 2.455 313 V HA 0.507 4.631 4.120 0.006 0.000 0.273 313 V C 0.568 176.727 176.094 0.107 0.000 1.045 313 V CA -0.389 61.965 62.300 0.091 0.000 0.976 313 V CB 0.239 32.113 31.823 0.085 0.000 0.993 313 V HN 0.840 nan 8.190 nan 0.000 0.475 314 K N 5.521 125.987 120.400 0.110 0.000 2.640 314 K HA 0.676 4.999 4.320 0.006 0.000 0.245 314 K C -0.931 175.757 176.600 0.147 0.000 0.962 314 K CA -0.464 55.900 56.287 0.128 0.000 0.896 314 K CB 1.096 33.664 32.500 0.113 0.000 1.147 314 K HN 0.657 nan 8.250 nan 0.000 0.445 315 I N 1.753 122.435 120.570 0.187 0.000 2.395 315 I HA 0.190 4.364 4.170 0.006 0.000 0.289 315 I C 1.086 177.361 176.117 0.263 0.000 1.023 315 I CA -0.731 60.709 61.300 0.234 0.000 1.350 315 I CB 1.999 40.179 38.000 0.301 0.000 1.409 315 I HN 0.682 nan 8.210 nan 0.000 0.507 316 S N 6.635 122.488 115.700 0.255 0.000 2.509 316 S HA 0.070 4.543 4.470 0.006 0.000 0.287 316 S C 1.205 176.030 174.600 0.376 0.000 1.248 316 S CA -0.522 57.844 58.200 0.276 0.000 1.089 316 S CB 0.330 63.663 63.200 0.221 0.000 0.900 316 S HN 0.485 nan 8.310 nan 0.000 0.496 317 M N 3.801 123.627 119.600 0.376 0.000 2.558 317 M HA 0.021 4.505 4.480 0.006 0.000 0.255 317 M C 1.487 177.972 176.300 0.308 0.000 1.113 317 M CA 0.587 56.095 55.300 0.347 0.000 1.097 317 M CB -1.573 31.074 32.600 0.079 0.000 1.426 317 M HN 0.705 nan 8.290 nan 0.000 0.488 318 D N 0.445 121.084 120.400 0.399 0.000 2.154 318 D HA -0.195 4.448 4.640 0.006 0.000 0.190 318 D C 2.021 178.500 176.300 0.297 0.000 1.003 318 D CA 1.743 56.013 54.000 0.449 0.000 0.849 318 D CB 0.223 41.281 40.800 0.430 0.000 0.942 318 D HN 0.115 nan 8.370 nan 0.000 0.446 319 V N -0.663 119.344 119.914 0.154 0.000 2.392 319 V HA -0.238 3.885 4.120 0.006 0.000 0.249 319 V C 1.782 177.844 176.094 -0.054 0.000 1.059 319 V CA 1.739 64.017 62.300 -0.036 0.000 1.051 319 V CB -0.557 31.140 31.823 -0.210 0.000 0.658 319 V HN 0.278 nan 8.190 nan 0.000 0.455 320 F N -0.399 119.658 119.950 0.178 0.000 2.206 320 F HA -0.072 4.458 4.527 0.005 0.000 0.298 320 F C 2.316 178.229 175.800 0.187 0.000 1.090 320 F CA 1.819 59.983 58.000 0.273 0.000 1.323 320 F CB -0.651 38.486 39.000 0.227 0.000 1.028 320 F HN 0.032 nan 8.300 nan 0.000 0.492 321 V N 0.027 120.049 119.914 0.180 0.000 2.427 321 V HA -0.240 3.884 4.120 0.006 0.000 0.248 321 V C 2.356 178.558 176.094 0.180 0.000 1.051 321 V CA 1.672 63.993 62.300 0.034 0.000 1.048 321 V CB -0.609 31.019 31.823 -0.325 0.000 0.666 321 V HN 0.254 nan 8.190 nan 0.000 0.456 322 R N 0.088 120.689 120.500 0.169 0.000 2.062 322 R HA -0.117 4.226 4.340 0.006 0.000 0.229 322 R C 2.466 178.710 176.300 -0.093 0.000 1.128 322 R CA 1.528 57.605 56.100 -0.038 0.000 0.960 322 R CB -0.257 29.909 30.300 -0.223 0.000 0.855 322 R HN 0.430 nan 8.270 nan 0.000 0.432 323 K N -0.343 119.974 120.400 -0.138 0.000 2.155 323 K HA -0.083 4.240 4.320 0.006 0.000 0.203 323 K C 0.944 177.233 176.600 -0.519 0.000 1.052 323 K CA 1.290 57.352 56.287 -0.375 0.000 0.948 323 K CB 0.206 32.386 32.500 -0.532 0.000 0.728 323 K HN 0.053 nan 8.250 nan 0.000 0.448 324 F N -0.256 119.718 119.950 0.040 0.000 2.752 324 F HA 0.243 4.773 4.527 0.005 0.000 0.310 324 F C 0.416 176.228 175.800 0.019 0.000 1.097 324 F CA -0.262 57.764 58.000 0.043 0.000 1.238 324 F CB 0.834 39.885 39.000 0.085 0.000 1.061 324 F HN -0.125 nan 8.300 nan 0.000 0.591 325 Q N -0.012 119.881 119.800 0.155 0.000 2.366 325 Q HA 0.193 4.536 4.340 0.006 0.000 0.356 325 Q C -2.129 173.925 176.000 0.089 0.000 0.866 325 Q CA -1.308 54.550 55.803 0.091 0.000 1.109 325 Q CB 0.790 29.552 28.738 0.039 0.000 1.361 325 Q HN 0.056 nan 8.270 nan 0.000 0.404 326 P HA -0.270 nan 4.420 nan 0.000 0.216 326 P C 1.335 178.690 177.300 0.092 0.000 1.150 326 P CA 1.440 64.571 63.100 0.052 0.000 0.843 326 P CB 0.194 31.890 31.700 -0.007 0.000 0.787 327 E N 0.175 120.416 120.200 0.069 0.000 2.338 327 E HA -0.166 4.187 4.350 0.006 0.000 0.197 327 E C 1.629 178.285 176.600 0.092 0.000 1.007 327 E CA 1.131 57.572 56.400 0.068 0.000 0.849 327 E CB -0.519 29.207 29.700 0.043 0.000 0.774 327 E HN 0.292 nan 8.360 nan 0.000 0.506 328 R N -1.029 119.538 120.500 0.112 0.000 2.282 328 R HA 0.088 4.432 4.340 0.006 0.000 0.195 328 R C 1.828 178.250 176.300 0.203 0.000 0.909 328 R CA 0.187 56.358 56.100 0.118 0.000 1.039 328 R CB -0.204 30.134 30.300 0.063 0.000 1.015 328 R HN 0.124 nan 8.270 nan 0.000 0.513 329 Y N 2.594 122.965 120.300 0.119 0.000 2.040 329 Y HA -0.370 4.183 4.550 0.005 0.000 0.275 329 Y C 2.446 178.489 175.900 0.238 0.000 1.171 329 Y CA 2.032 60.259 58.100 0.212 0.000 1.123 329 Y CB -0.007 38.542 38.460 0.148 0.000 0.963 329 Y HN -0.154 nan 8.280 nan 0.000 0.493 330 K N -0.146 120.428 120.400 0.290 0.000 2.032 330 K HA -0.241 4.083 4.320 0.006 0.000 0.209 330 K C 2.155 178.782 176.600 0.045 0.000 1.048 330 K CA 1.731 58.106 56.287 0.148 0.000 0.927 330 K CB -0.547 32.044 32.500 0.152 0.000 0.712 330 K HN 0.422 nan 8.250 nan 0.000 0.441 331 L N 0.354 121.625 121.223 0.080 0.000 2.079 331 L HA -0.156 4.187 4.340 0.006 0.000 0.210 331 L C 2.064 178.970 176.870 0.059 0.000 1.081 331 L CA 1.759 56.633 54.840 0.055 0.000 0.752 331 L CB -0.494 41.606 42.059 0.069 0.000 0.896 331 L HN 0.437 nan 8.230 nan 0.000 0.433 332 W N 0.705 121.938 121.300 -0.112 0.000 2.381 332 W HA -0.144 4.519 4.660 0.005 0.000 0.301 332 W C 2.223 178.634 176.519 -0.181 0.000 1.205 332 W CA 1.577 58.837 57.345 -0.142 0.000 1.285 332 W CB -0.090 29.279 29.460 -0.152 0.000 1.133 332 W HN -0.039 nan 8.180 nan 0.000 0.521 333 K N 0.040 120.166 120.400 -0.456 0.000 2.288 333 K HA 0.001 4.324 4.320 0.006 0.000 0.201 333 K C 1.774 178.150 176.600 -0.373 0.000 1.048 333 K CA 1.026 56.938 56.287 -0.625 0.000 0.956 333 K CB -0.379 31.815 32.500 -0.510 0.000 0.746 333 K HN 0.170 nan 8.250 nan 0.000 0.461 334 A N 0.825 123.508 122.820 -0.228 0.000 2.276 334 A HA 0.204 4.527 4.320 0.006 0.000 0.212 334 A C 1.255 178.746 177.584 -0.155 0.000 1.230 334 A CA 0.594 52.541 52.037 -0.151 0.000 0.844 334 A CB -0.541 18.411 19.000 -0.079 0.000 0.860 334 A HN 0.374 nan 8.150 nan 0.000 0.486 335 G N -0.906 107.754 108.800 -0.233 0.000 2.233 335 G HA2 -0.308 3.655 3.960 0.006 0.000 0.270 335 G HA3 -0.308 3.655 3.960 0.006 0.000 0.270 335 G C 0.724 175.569 174.900 -0.092 0.000 1.011 335 G CA 0.860 45.847 45.100 -0.187 0.000 0.762 335 G HN 0.547 nan 8.290 nan 0.000 0.511 336 K N -0.580 119.784 120.400 -0.059 0.000 2.373 336 K HA 0.214 4.537 4.320 0.006 0.000 0.202 336 K C 0.417 177.023 176.600 0.009 0.000 1.025 336 K CA 0.140 56.414 56.287 -0.023 0.000 1.115 336 K CB 0.615 33.104 32.500 -0.020 0.000 0.858 336 K HN 0.533 nan 8.250 nan 0.000 0.525 337 D N 1.799 122.227 120.400 0.046 0.000 2.344 337 D HA 0.094 4.737 4.640 0.006 0.000 0.253 337 D C -0.224 176.099 176.300 0.038 0.000 1.255 337 D CA 0.018 54.064 54.000 0.076 0.000 0.894 337 D CB 0.265 41.177 40.800 0.186 0.000 1.067 337 D HN -0.039 nan 8.370 nan 0.000 0.492 338 N N 2.415 121.118 118.700 0.004 0.000 2.320 338 N HA 0.036 4.779 4.740 0.006 0.000 0.237 338 N C -0.496 174.988 175.510 -0.043 0.000 1.129 338 N CA -0.102 52.936 53.050 -0.020 0.000 0.854 338 N CB 0.494 38.968 38.487 -0.022 0.000 1.083 338 N HN 0.286 nan 8.380 nan 0.000 0.504 339 T N 0.617 115.141 114.554 -0.051 0.000 2.908 339 T HA 0.093 4.447 4.350 0.006 0.000 0.301 339 T C 0.597 175.222 174.700 -0.124 0.000 1.019 339 T CA 0.209 62.258 62.100 -0.086 0.000 1.152 339 T CB 1.037 69.844 68.868 -0.101 0.000 0.966 339 T HN -0.178 nan 8.240 nan 0.000 0.540 340 V N 5.298 125.131 119.914 -0.135 0.000 2.539 340 V HA 0.386 4.510 4.120 0.006 0.000 0.292 340 V C 0.491 176.438 176.094 -0.245 0.000 1.045 340 V CA -0.802 61.392 62.300 -0.177 0.000 0.945 340 V CB 1.475 33.214 31.823 -0.140 0.000 0.993 340 V HN 0.734 nan 8.190 nan 0.000 0.464 341 I N 3.314 123.666 120.570 -0.363 0.000 2.342 341 I HA 0.233 4.406 4.170 0.006 0.000 0.291 341 I C -0.115 175.692 176.117 -0.517 0.000 1.010 341 I CA -0.199 60.800 61.300 -0.501 0.000 1.308 341 I CB 1.109 38.629 38.000 -0.801 0.000 1.400 341 I HN 0.573 nan 8.210 nan 0.000 0.488 342 D N 5.816 126.008 120.400 -0.346 0.000 2.411 342 D HA 0.092 4.736 4.640 0.006 0.000 0.225 342 D C 1.072 177.276 176.300 -0.159 0.000 1.156 342 D CA -0.129 53.729 54.000 -0.237 0.000 0.874 342 D CB 0.524 41.259 40.800 -0.108 0.000 1.034 342 D HN 0.374 nan 8.370 nan 0.000 0.502 343 H N 2.007 121.088 119.070 0.019 0.000 2.560 343 H HA -0.065 4.494 4.556 0.006 0.000 0.283 343 H C 1.679 177.106 175.328 0.165 0.000 1.028 343 H CA 1.490 57.619 56.048 0.134 0.000 1.221 343 H CB -0.060 29.775 29.762 0.122 0.000 1.363 343 H HN 0.513 nan 8.280 nan 0.000 0.594 344 T N -1.839 112.830 114.554 0.193 0.000 3.051 344 T HA 0.099 4.452 4.350 0.006 0.000 0.255 344 T C 1.109 175.974 174.700 0.276 0.000 1.085 344 T CA -0.221 61.994 62.100 0.192 0.000 1.109 344 T CB -0.219 68.693 68.868 0.073 0.000 0.921 344 T HN 0.013 nan 8.240 nan 0.000 0.488 345 L N 2.979 124.287 121.223 0.143 0.000 2.525 345 L HA 0.267 4.611 4.340 0.006 0.000 0.278 345 L C -2.163 174.709 176.870 0.003 0.000 1.218 345 L CA -1.811 53.074 54.840 0.075 0.000 0.878 345 L CB -0.036 42.034 42.059 0.019 0.000 1.127 345 L HN 0.133 nan 8.230 nan 0.000 0.492 346 P HA 0.081 nan 4.420 nan 0.000 0.276 346 P C -0.314 176.926 177.300 -0.100 0.000 1.252 346 P CA -0.560 62.434 63.100 -0.176 0.000 0.802 346 P CB 0.580 32.258 31.700 -0.036 0.000 1.035 347 T N 1.483 115.980 114.554 -0.095 0.000 2.919 347 T HA 0.144 4.497 4.350 0.006 0.000 0.302 347 T C -1.480 173.218 174.700 -0.003 0.000 1.031 347 T CA -1.557 60.528 62.100 -0.025 0.000 1.127 347 T CB -0.353 68.514 68.868 -0.003 0.000 0.952 347 T HN 0.218 nan 8.240 nan 0.000 0.540 348 P HA -0.134 nan 4.420 nan 0.000 0.218 348 P C 0.934 178.245 177.300 0.020 0.000 1.154 348 P CA 1.281 64.388 63.100 0.013 0.000 0.872 348 P CB 0.092 31.801 31.700 0.015 0.000 0.790 349 E N -0.860 119.351 120.200 0.019 0.000 2.463 349 E HA -0.071 4.282 4.350 0.006 0.000 0.201 349 E C 1.791 178.433 176.600 0.069 0.000 1.045 349 E CA 1.040 57.455 56.400 0.025 0.000 0.872 349 E CB -0.726 28.983 29.700 0.014 0.000 0.797 349 E HN 0.258 nan 8.360 nan 0.000 0.538 350 A N 0.403 123.285 122.820 0.103 0.000 2.251 350 A HA 0.345 4.669 4.320 0.006 0.000 0.209 350 A C 2.126 179.816 177.584 0.178 0.000 1.187 350 A CA 0.666 52.846 52.037 0.239 0.000 0.823 350 A CB -0.145 18.942 19.000 0.146 0.000 0.846 350 A HN 0.264 nan 8.150 nan 0.000 0.486 351 A N 1.408 124.263 122.820 0.057 0.000 1.933 351 A HA -0.182 4.142 4.320 0.006 0.000 0.218 351 A C 1.869 179.439 177.584 -0.025 0.000 1.175 351 A CA 1.555 53.606 52.037 0.023 0.000 0.628 351 A CB -0.540 18.462 19.000 0.003 0.000 0.814 351 A HN 0.763 nan 8.150 nan 0.000 0.444 352 E N -1.202 118.914 120.200 -0.140 0.000 2.209 352 E HA -0.178 4.175 4.350 0.006 0.000 0.196 352 E C 0.782 177.198 176.600 -0.306 0.000 0.993 352 E CA 1.191 57.420 56.400 -0.285 0.000 0.819 352 E CB -0.465 28.946 29.700 -0.482 0.000 0.745 352 E HN 0.617 nan 8.360 nan 0.000 0.477 353 F N 1.014 120.992 119.950 0.047 0.000 2.692 353 F HA 0.365 4.896 4.527 0.006 0.000 0.303 353 F C 0.510 176.347 175.800 0.061 0.000 1.114 353 F CA 0.015 58.062 58.000 0.078 0.000 1.361 353 F CB 0.142 39.218 39.000 0.126 0.000 1.063 353 F HN -0.094 nan 8.300 nan 0.000 0.550 354 L N 0.000 121.318 121.223 0.158 0.000 2.949 354 L HA 0.000 4.343 4.340 0.006 0.000 0.249 354 L CA 0.000 54.906 54.840 0.110 0.000 0.813 354 L CB 0.000 42.114 42.059 0.091 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502