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 3mkn_1_C DATA FIRST_RESID 3 DATA SEQUENCE KRKIILDCDP GHDDAIAIMM AAKHPAIDLL GITIVAGNQT LDKTLINGLN DATA SEQUENCE VCQKLEINVP VYAGMPQPIM RQQIVAXXXX XDTGLDGPVF EPLTRQAEST DATA SEQUENCE HAVKYIIDTL MASDGDITLV PVGPLSNIAV AMRMQPAILP KIREIVLMGG DATA SEQUENCE AYGTGNFTPS AEFNIFADPE AARVVFTSGV PLVMMGLDLT NQTVCTPDVI DATA SEQUENCE ARMERAGGPA GELFSDIMNF TXXXXXXXXX XXXGPVHDAT CIGYLINPDG DATA SEQUENCE IKTQEMYVEV DVNSGPCYGR TVCDELGVLG KPANTKVGIT IDTDWFWGLV DATA SEQUENCE EECVRGYIK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.627 176.600 0.046 0.000 0.988 3 K CA 0.000 56.316 56.287 0.048 0.000 0.838 3 K CB 0.000 32.526 32.500 0.043 0.000 1.064 4 R N 2.652 123.184 120.500 0.054 0.000 2.216 4 R HA 0.190 4.529 4.340 -0.002 0.000 0.332 4 R C -0.187 176.147 176.300 0.056 0.000 1.056 4 R CA -0.322 55.809 56.100 0.052 0.000 0.901 4 R CB 0.482 30.816 30.300 0.056 0.000 1.039 4 R HN 0.408 nan 8.270 nan 0.000 0.456 5 K N 4.044 124.473 120.400 0.047 0.000 2.379 5 K HA 0.214 4.533 4.320 -0.002 0.000 0.284 5 K C 0.604 177.236 176.600 0.054 0.000 1.044 5 K CA 0.204 56.521 56.287 0.050 0.000 0.974 5 K CB 0.493 33.015 32.500 0.037 0.000 0.962 5 K HN 0.556 nan 8.250 nan 0.000 0.474 6 I N -0.209 120.402 120.570 0.068 0.000 2.865 6 I HA 0.527 4.696 4.170 -0.002 0.000 0.302 6 I C -0.946 175.225 176.117 0.090 0.000 1.140 6 I CA -1.228 60.115 61.300 0.072 0.000 1.021 6 I CB 1.795 39.844 38.000 0.082 0.000 1.233 6 I HN 0.398 nan 8.210 nan 0.000 0.427 7 I N 4.875 125.497 120.570 0.086 0.000 2.362 7 I HA 0.344 4.513 4.170 -0.002 0.000 0.289 7 I C -0.956 175.224 176.117 0.106 0.000 0.994 7 I CA -0.766 60.609 61.300 0.125 0.000 1.158 7 I CB 1.920 39.996 38.000 0.126 0.000 1.315 7 I HN 0.437 nan 8.210 nan 0.000 0.451 8 L N 6.626 127.919 121.223 0.116 0.000 2.255 8 L HA 0.407 4.746 4.340 -0.002 0.000 0.289 8 L C -0.677 176.250 176.870 0.094 0.000 1.046 8 L CA 0.158 55.056 54.840 0.098 0.000 0.816 8 L CB 0.892 43.010 42.059 0.098 0.000 1.197 8 L HN 0.478 nan 8.230 nan 0.000 0.427 9 D N 4.436 124.884 120.400 0.079 0.000 2.280 9 D HA 0.608 5.247 4.640 -0.002 0.000 0.236 9 D C -0.889 175.449 176.300 0.063 0.000 1.082 9 D CA -0.122 53.920 54.000 0.070 0.000 0.834 9 D CB 0.738 41.573 40.800 0.059 0.000 1.100 9 D HN 0.793 nan 8.370 nan 0.000 0.486 10 C N 2.442 121.776 119.300 0.057 0.000 3.288 10 C HA 0.744 5.203 4.460 -0.002 0.000 0.318 10 C C -1.535 173.483 174.990 0.046 0.000 1.356 10 C CA -0.911 58.141 59.018 0.057 0.000 1.359 10 C CB 1.772 29.548 27.740 0.059 0.000 1.688 10 C HN 0.654 nan 8.230 nan 0.000 0.467 11 D N -0.713 119.720 120.400 0.054 0.000 2.613 11 D HA 0.348 4.987 4.640 -0.002 0.000 0.312 11 D C -2.991 173.327 176.300 0.030 0.000 1.202 11 D CA -1.296 52.733 54.000 0.048 0.000 0.825 11 D CB 0.270 41.121 40.800 0.085 0.000 1.113 11 D HN 0.384 nan 8.370 nan 0.000 0.502 12 P HA 0.373 nan 4.420 nan 0.000 0.267 12 P C 0.648 177.912 177.300 -0.060 0.000 1.209 12 P CA 0.817 63.902 63.100 -0.025 0.000 0.763 12 P CB 0.739 32.408 31.700 -0.051 0.000 0.816 13 G N 2.539 111.296 108.800 -0.072 0.000 3.439 13 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.686 13 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.686 13 G C 0.289 175.174 174.900 -0.026 0.000 1.075 13 G CA -0.606 44.489 45.100 -0.008 0.000 0.926 13 G HN 0.541 nan 8.290 nan 0.000 0.485 14 H N 1.114 120.200 119.070 0.028 0.000 2.290 14 H HA -0.085 4.470 4.556 -0.002 0.000 0.298 14 H C 2.509 177.861 175.328 0.039 0.000 1.087 14 H CA 2.452 58.518 56.048 0.029 0.000 1.291 14 H CB 0.225 30.010 29.762 0.037 0.000 1.369 14 H HN 0.702 nan 8.280 nan 0.000 0.492 15 D N 0.374 120.895 120.400 0.202 0.000 2.224 15 D HA -0.120 4.519 4.640 -0.002 0.000 0.205 15 D C 1.011 177.400 176.300 0.147 0.000 0.965 15 D CA 1.102 55.206 54.000 0.173 0.000 0.852 15 D CB -0.411 40.522 40.800 0.223 0.000 0.947 15 D HN 0.411 nan 8.370 nan 0.000 0.494 16 D N 1.884 122.356 120.400 0.120 0.000 2.133 16 D HA -0.130 4.509 4.640 -0.002 0.000 0.195 16 D C 2.250 178.599 176.300 0.080 0.000 0.997 16 D CA 2.119 56.175 54.000 0.094 0.000 0.840 16 D CB -0.216 40.622 40.800 0.064 0.000 0.947 16 D HN 0.328 nan 8.370 nan 0.000 0.452 17 A N 0.674 123.530 122.820 0.060 0.000 1.933 17 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 17 A C 2.009 179.641 177.584 0.081 0.000 1.175 17 A CA 0.988 53.054 52.037 0.049 0.000 0.628 17 A CB -0.499 18.518 19.000 0.029 0.000 0.814 17 A HN 0.129 nan 8.150 nan 0.000 0.444 18 I N 0.006 120.641 120.570 0.108 0.000 2.315 18 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 18 I C 2.870 179.088 176.117 0.170 0.000 1.117 18 I CA 1.244 62.642 61.300 0.162 0.000 1.404 18 I CB -1.767 36.354 38.000 0.201 0.000 1.071 18 I HN 0.346 nan 8.210 nan 0.000 0.419 19 A N 1.133 124.047 122.820 0.157 0.000 1.902 19 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 19 A C 2.408 180.072 177.584 0.134 0.000 1.181 19 A CA 1.282 53.410 52.037 0.152 0.000 0.623 19 A CB -0.737 18.350 19.000 0.144 0.000 0.818 19 A HN 0.352 nan 8.150 nan 0.000 0.443 20 I N -0.781 119.858 120.570 0.114 0.000 2.163 20 I HA -0.299 3.870 4.170 -0.002 0.000 0.243 20 I C 2.762 178.963 176.117 0.140 0.000 1.085 20 I CA 1.691 63.055 61.300 0.107 0.000 1.347 20 I CB -0.308 37.734 38.000 0.072 0.000 1.044 20 I HN 0.404 nan 8.210 nan 0.000 0.408 21 M N 0.540 120.216 119.600 0.128 0.000 2.082 21 M HA -0.272 4.207 4.480 -0.002 0.000 0.258 21 M C 2.369 178.837 176.300 0.280 0.000 1.069 21 M CA 2.162 57.552 55.300 0.150 0.000 1.102 21 M CB -0.403 32.225 32.600 0.048 0.000 1.336 21 M HN 0.218 nan 8.290 nan 0.000 0.404 22 M N -0.518 119.203 119.600 0.202 0.000 2.132 22 M HA -0.123 4.356 4.480 -0.002 0.000 0.263 22 M C 2.284 178.687 176.300 0.172 0.000 1.065 22 M CA 1.727 57.132 55.300 0.175 0.000 1.122 22 M CB -0.633 32.031 32.600 0.106 0.000 1.365 22 M HN 0.426 nan 8.290 nan 0.000 0.411 23 A N 0.302 123.216 122.820 0.155 0.000 1.933 23 A HA -0.009 4.309 4.320 -0.002 0.000 0.218 23 A C 2.256 179.923 177.584 0.138 0.000 1.175 23 A CA 1.820 53.940 52.037 0.138 0.000 0.628 23 A CB -0.790 18.285 19.000 0.125 0.000 0.814 23 A HN 0.504 nan 8.150 nan 0.000 0.444 24 A N -1.598 121.317 122.820 0.160 0.000 2.167 24 A HA 0.116 4.435 4.320 -0.002 0.000 0.214 24 A C 1.928 179.552 177.584 0.067 0.000 1.151 24 A CA 1.896 54.014 52.037 0.135 0.000 0.735 24 A CB -0.125 18.988 19.000 0.187 0.000 0.802 24 A HN 0.365 nan 8.150 nan 0.000 0.467 25 K N -1.095 119.343 120.400 0.062 0.000 2.424 25 K HA 0.092 4.411 4.320 -0.002 0.000 0.198 25 K C 0.503 177.077 176.600 -0.043 0.000 1.190 25 K CA 0.029 56.256 56.287 -0.100 0.000 0.935 25 K CB -0.137 32.220 32.500 -0.237 0.000 1.087 25 K HN 0.445 nan 8.250 nan 0.000 0.524 26 H N 2.666 121.725 119.070 -0.017 0.000 2.722 26 H HA 0.089 4.644 4.556 -0.002 0.000 0.328 26 H C -1.818 173.505 175.328 -0.007 0.000 1.067 26 H CA -1.356 54.684 56.048 -0.012 0.000 1.447 26 H CB 1.570 31.337 29.762 0.009 0.000 1.469 26 H HN 0.022 nan 8.280 nan 0.000 0.544 27 P HA -0.082 nan 4.420 nan 0.000 0.228 27 P C 0.808 178.155 177.300 0.080 0.000 1.151 27 P CA 0.867 63.921 63.100 -0.077 0.000 0.770 27 P CB 0.127 31.733 31.700 -0.156 0.000 0.786 28 A N -0.647 122.358 122.820 0.309 0.000 2.208 28 A HA 0.112 4.431 4.320 -0.002 0.000 0.209 28 A C 1.096 178.775 177.584 0.157 0.000 1.161 28 A CA 0.506 52.688 52.037 0.241 0.000 0.782 28 A CB -0.345 18.817 19.000 0.269 0.000 0.816 28 A HN 0.061 nan 8.150 nan 0.000 0.477 29 I N 0.241 120.909 120.570 0.164 0.000 2.433 29 I HA 0.292 4.461 4.170 -0.002 0.000 0.292 29 I C -1.288 174.882 176.117 0.088 0.000 1.001 29 I CA -0.694 60.675 61.300 0.115 0.000 1.119 29 I CB 1.574 39.647 38.000 0.122 0.000 1.289 29 I HN 0.004 nan 8.210 nan 0.000 0.438 30 D N 6.281 126.726 120.400 0.075 0.000 2.473 30 D HA 0.231 4.870 4.640 -0.002 0.000 0.226 30 D C -0.781 175.564 176.300 0.076 0.000 1.089 30 D CA -0.492 53.547 54.000 0.065 0.000 0.883 30 D CB 0.701 41.533 40.800 0.054 0.000 1.029 30 D HN 0.259 nan 8.370 nan 0.000 0.517 31 L N 5.171 126.443 121.223 0.082 0.000 2.342 31 L HA 0.220 4.559 4.340 -0.002 0.000 0.285 31 L C 0.642 177.574 176.870 0.104 0.000 1.095 31 L CA 0.107 55.004 54.840 0.095 0.000 0.843 31 L CB 0.299 42.416 42.059 0.097 0.000 1.201 31 L HN 0.499 nan 8.230 nan 0.000 0.445 32 L N 4.445 125.744 121.223 0.126 0.000 2.095 32 L HA 0.280 4.619 4.340 -0.002 0.000 0.204 32 L C 1.148 178.149 176.870 0.217 0.000 1.080 32 L CA 0.730 55.668 54.840 0.164 0.000 0.759 32 L CB -0.561 41.602 42.059 0.174 0.000 0.914 32 L HN 0.792 nan 8.230 nan 0.000 0.439 33 G N -0.590 108.347 108.800 0.228 0.000 2.632 33 G HA2 0.562 4.521 3.960 -0.002 0.000 0.292 33 G HA3 0.562 4.521 3.960 -0.002 0.000 0.292 33 G C -1.690 173.312 174.900 0.171 0.000 1.465 33 G CA -0.539 44.681 45.100 0.200 0.000 0.824 33 G HN -0.100 nan 8.290 nan 0.000 0.509 34 I N 1.642 122.289 120.570 0.128 0.000 2.362 34 I HA 0.427 4.596 4.170 -0.002 0.000 0.289 34 I C 0.388 176.585 176.117 0.134 0.000 0.994 34 I CA -0.637 60.726 61.300 0.106 0.000 1.158 34 I CB 2.258 40.288 38.000 0.050 0.000 1.315 34 I HN 0.578 nan 8.210 nan 0.000 0.451 35 T N 4.797 119.430 114.554 0.132 0.000 2.859 35 T HA 0.681 5.030 4.350 -0.002 0.000 0.281 35 T C -0.353 174.386 174.700 0.065 0.000 1.005 35 T CA -0.757 61.417 62.100 0.123 0.000 1.025 35 T CB 1.727 70.679 68.868 0.139 0.000 0.977 35 T HN 0.182 nan 8.240 nan 0.000 0.458 36 I N 2.514 123.103 120.570 0.033 0.000 2.474 36 I HA 0.629 4.798 4.170 -0.002 0.000 0.294 36 I C -0.269 175.849 176.117 0.001 0.000 1.005 36 I CA -1.157 60.148 61.300 0.008 0.000 1.113 36 I CB 1.613 39.600 38.000 -0.020 0.000 1.289 36 I HN 0.566 nan 8.210 nan 0.000 0.436 37 V N 4.569 124.491 119.914 0.014 0.000 2.914 37 V HA 0.783 4.902 4.120 -0.002 0.000 0.314 37 V C 0.067 176.175 176.094 0.023 0.000 1.084 37 V CA -0.603 61.708 62.300 0.018 0.000 0.963 37 V CB 2.166 34.005 31.823 0.027 0.000 1.025 37 V HN 0.926 nan 8.190 nan 0.000 0.432 38 A N 3.281 126.115 122.820 0.023 0.000 2.498 38 A HA 0.726 5.045 4.320 -0.002 0.000 0.239 38 A C 0.917 178.538 177.584 0.061 0.000 1.068 38 A CA 0.829 52.887 52.037 0.036 0.000 0.766 38 A CB 0.243 19.260 19.000 0.028 0.000 1.003 38 A HN 1.914 nan 8.150 nan 0.000 0.497 39 G N 0.400 109.268 108.800 0.114 0.000 3.326 39 G HA2 0.005 3.964 3.960 -0.002 0.000 0.138 39 G HA3 0.005 3.964 3.960 -0.002 0.000 0.138 39 G C 0.826 175.930 174.900 0.339 0.000 1.172 39 G CA 0.461 45.707 45.100 0.243 0.000 1.485 39 G HN 0.496 nan 8.290 nan 0.000 0.725 40 N N 0.435 119.255 118.700 0.201 0.000 2.091 40 N HA -0.057 4.682 4.740 -0.002 0.000 0.193 40 N C 0.799 176.321 175.510 0.020 0.000 1.021 40 N CA 1.361 54.401 53.050 -0.018 0.000 0.862 40 N CB 0.010 38.481 38.487 -0.026 0.000 1.018 40 N HN 0.328 nan 8.380 nan 0.000 0.429 41 Q N -1.032 118.799 119.800 0.052 0.000 2.683 41 Q HA 0.230 4.569 4.340 -0.002 0.000 0.302 41 Q C -0.447 175.583 176.000 0.049 0.000 1.042 41 Q CA -0.443 55.387 55.803 0.045 0.000 0.773 41 Q CB 1.368 30.116 28.738 0.017 0.000 1.508 41 Q HN 0.250 nan 8.270 nan 0.000 0.459 42 T N -1.261 113.315 114.554 0.038 0.000 2.855 42 T HA 0.056 4.405 4.350 -0.002 0.000 0.322 42 T C 1.347 176.056 174.700 0.014 0.000 1.088 42 T CA -0.255 61.862 62.100 0.029 0.000 1.104 42 T CB 0.309 69.192 68.868 0.024 0.000 0.996 42 T HN 0.514 nan 8.240 nan 0.000 0.549 43 L N 1.394 122.623 121.223 0.010 0.000 2.083 43 L HA -0.080 4.259 4.340 -0.002 0.000 0.209 43 L C 2.396 179.255 176.870 -0.018 0.000 1.083 43 L CA 2.325 57.163 54.840 -0.003 0.000 0.752 43 L CB -1.109 40.948 42.059 -0.003 0.000 0.899 43 L HN 0.923 nan 8.230 nan 0.000 0.433 44 D N -0.524 119.868 120.400 -0.014 0.000 2.133 44 D HA -0.296 4.343 4.640 -0.002 0.000 0.195 44 D C 1.801 178.080 176.300 -0.036 0.000 0.997 44 D CA 1.930 55.915 54.000 -0.024 0.000 0.840 44 D CB -0.340 40.450 40.800 -0.015 0.000 0.947 44 D HN 0.446 nan 8.370 nan 0.000 0.452 45 K N 0.006 120.389 120.400 -0.029 0.000 2.044 45 K HA -0.048 4.271 4.320 -0.002 0.000 0.204 45 K C 2.585 179.150 176.600 -0.058 0.000 1.049 45 K CA 1.638 57.900 56.287 -0.041 0.000 0.945 45 K CB -0.262 32.222 32.500 -0.026 0.000 0.724 45 K HN 0.358 nan 8.250 nan 0.000 0.440 46 T N 0.596 115.125 114.554 -0.042 0.000 2.788 46 T HA -0.137 4.212 4.350 -0.002 0.000 0.268 46 T C 1.903 176.563 174.700 -0.066 0.000 1.044 46 T CA 0.857 62.928 62.100 -0.047 0.000 1.139 46 T CB -0.311 68.548 68.868 -0.015 0.000 0.867 46 T HN 0.031 nan 8.240 nan 0.000 0.454 47 L N 1.103 122.288 121.223 -0.063 0.000 1.989 47 L HA 0.117 4.456 4.340 -0.002 0.000 0.211 47 L C 2.450 179.255 176.870 -0.110 0.000 1.071 47 L CA 1.512 56.304 54.840 -0.080 0.000 0.749 47 L CB -0.764 41.252 42.059 -0.071 0.000 0.890 47 L HN 0.315 nan 8.230 nan 0.000 0.431 48 I N -0.124 120.378 120.570 -0.112 0.000 2.208 48 I HA -0.331 3.837 4.170 -0.002 0.000 0.245 48 I C 2.115 178.098 176.117 -0.222 0.000 1.097 48 I CA 1.240 62.452 61.300 -0.147 0.000 1.363 48 I CB -0.535 37.394 38.000 -0.119 0.000 1.051 48 I HN 0.408 nan 8.210 nan 0.000 0.413 49 N N 1.112 119.689 118.700 -0.205 0.000 2.084 49 N HA -0.136 4.603 4.740 -0.002 0.000 0.190 49 N C 1.918 177.269 175.510 -0.265 0.000 1.030 49 N CA 1.704 54.597 53.050 -0.262 0.000 0.849 49 N CB -0.951 37.429 38.487 -0.179 0.000 1.012 49 N HN 0.425 nan 8.380 nan 0.000 0.423 50 G N 1.458 110.155 108.800 -0.171 0.000 2.446 50 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.217 50 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.217 50 G C 1.690 176.494 174.900 -0.160 0.000 1.168 50 G CA 0.479 45.499 45.100 -0.132 0.000 0.771 50 G HN 0.235 nan 8.290 nan 0.000 0.551 51 L N 0.125 121.241 121.223 -0.178 0.000 2.083 51 L HA -0.085 4.254 4.340 -0.002 0.000 0.209 51 L C 2.682 179.412 176.870 -0.234 0.000 1.083 51 L CA 1.147 55.882 54.840 -0.175 0.000 0.752 51 L CB -0.525 41.440 42.059 -0.156 0.000 0.899 51 L HN 0.280 nan 8.230 nan 0.000 0.433 52 N N -0.680 117.780 118.700 -0.401 0.000 2.120 52 N HA -0.172 4.567 4.740 -0.002 0.000 0.188 52 N C 1.843 177.020 175.510 -0.555 0.000 1.024 52 N CA 1.088 53.711 53.050 -0.712 0.000 0.852 52 N CB 0.002 37.583 38.487 -1.509 0.000 1.003 52 N HN 0.038 nan 8.380 nan 0.000 0.424 53 V N 0.579 120.260 119.914 -0.389 0.000 2.307 53 V HA -0.275 3.844 4.120 -0.002 0.000 0.245 53 V C 2.357 178.436 176.094 -0.026 0.000 1.045 53 V CA 1.315 63.565 62.300 -0.082 0.000 1.024 53 V CB -0.459 31.331 31.823 -0.055 0.000 0.651 53 V HN 0.514 nan 8.190 nan 0.000 0.449 54 C N -0.663 118.602 119.300 -0.058 0.000 2.429 54 C HA -0.190 4.269 4.460 -0.002 0.000 0.277 54 C C 2.833 177.823 174.990 -0.000 0.000 1.262 54 C CA 1.490 60.499 59.018 -0.016 0.000 1.733 54 C CB -0.937 26.782 27.740 -0.035 0.000 2.010 54 C HN 0.668 nan 8.230 nan 0.000 0.483 55 Q N 1.008 120.793 119.800 -0.025 0.000 2.046 55 Q HA -0.230 4.109 4.340 -0.002 0.000 0.200 55 Q C 2.275 178.305 176.000 0.051 0.000 0.975 55 Q CA 1.675 57.480 55.803 0.003 0.000 0.836 55 Q CB -0.170 28.557 28.738 -0.018 0.000 0.896 55 Q HN 0.651 nan 8.270 nan 0.000 0.428 56 K N -0.028 120.431 120.400 0.098 0.000 2.097 56 K HA -0.078 4.241 4.320 -0.002 0.000 0.206 56 K C 1.653 178.292 176.600 0.064 0.000 1.049 56 K CA 1.014 57.379 56.287 0.130 0.000 0.933 56 K CB 0.044 32.701 32.500 0.261 0.000 0.717 56 K HN 0.270 nan 8.250 nan 0.000 0.442 57 L N 0.863 122.112 121.223 0.042 0.000 2.591 57 L HA 0.092 4.431 4.340 -0.002 0.000 0.228 57 L C -0.280 176.683 176.870 0.154 0.000 1.133 57 L CA 0.159 55.012 54.840 0.022 0.000 0.880 57 L CB -0.158 41.828 42.059 -0.122 0.000 1.033 57 L HN 0.243 nan 8.230 nan 0.000 0.450 58 E N 0.752 121.015 120.200 0.104 0.000 2.360 58 E HA -0.231 4.118 4.350 -0.002 0.000 0.238 58 E C -0.102 176.563 176.600 0.108 0.000 1.186 58 E CA 0.263 56.719 56.400 0.093 0.000 0.719 58 E CB -1.385 28.368 29.700 0.089 0.000 1.236 58 E HN 0.483 nan 8.360 nan 0.000 0.386 59 I N 1.364 122.000 120.570 0.109 0.000 2.322 59 I HA 0.041 4.210 4.170 -0.002 0.000 0.292 59 I C 1.238 177.381 176.117 0.044 0.000 1.060 59 I CA -0.221 61.141 61.300 0.102 0.000 1.309 59 I CB 0.611 38.682 38.000 0.120 0.000 1.415 59 I HN 0.084 nan 8.210 nan 0.000 0.492 60 N N 5.107 123.827 118.700 0.033 0.000 2.314 60 N HA 0.062 4.801 4.740 -0.002 0.000 0.200 60 N C 0.037 175.545 175.510 -0.004 0.000 1.135 60 N CA 0.096 53.151 53.050 0.007 0.000 0.835 60 N CB 0.367 38.858 38.487 0.007 0.000 0.989 60 N HN 0.275 nan 8.380 nan 0.000 0.478 61 V N 3.763 123.682 119.914 0.007 0.000 2.655 61 V HA 0.070 4.189 4.120 -0.002 0.000 0.300 61 V C -1.700 174.364 176.094 -0.050 0.000 1.044 61 V CA -1.057 61.246 62.300 0.006 0.000 1.095 61 V CB 0.505 32.351 31.823 0.038 0.000 0.952 61 V HN 0.120 nan 8.190 nan 0.000 0.485 62 P HA 0.155 nan 4.420 nan 0.000 0.268 62 P C -0.823 176.270 177.300 -0.345 0.000 1.205 62 P CA 0.043 62.983 63.100 -0.266 0.000 0.771 62 P CB 0.805 32.327 31.700 -0.298 0.000 0.858 63 V N 4.507 124.137 119.914 -0.473 0.000 2.459 63 V HA 0.320 4.439 4.120 -0.002 0.000 0.295 63 V C -0.510 175.248 176.094 -0.560 0.000 1.029 63 V CA -0.444 61.649 62.300 -0.346 0.000 0.874 63 V CB 0.842 32.546 31.823 -0.198 0.000 0.985 63 V HN 0.399 nan 8.190 nan 0.000 0.438 64 Y N 2.338 122.526 120.300 -0.187 0.000 2.341 64 Y HA 0.713 5.262 4.550 -0.001 0.000 0.338 64 Y C 0.492 176.301 175.900 -0.151 0.000 0.965 64 Y CA -0.722 57.270 58.100 -0.179 0.000 1.108 64 Y CB 1.815 40.146 38.460 -0.214 0.000 1.180 64 Y HN 0.706 nan 8.280 nan 0.000 0.458 65 A N 2.169 124.958 122.820 -0.052 0.000 2.366 65 A HA 0.676 4.994 4.320 -0.002 0.000 0.272 65 A C 0.575 177.986 177.584 -0.289 0.000 1.135 65 A CA 0.447 52.411 52.037 -0.122 0.000 0.804 65 A CB 0.036 18.967 19.000 -0.116 0.000 1.064 65 A HN 0.944 nan 8.150 nan 0.000 0.499 66 G N 1.247 109.899 108.800 -0.247 0.000 3.310 66 G HA2 0.482 4.441 3.960 -0.002 0.000 0.176 66 G HA3 0.482 4.441 3.960 -0.002 0.000 0.176 66 G C 0.061 174.886 174.900 -0.125 0.000 1.307 66 G CA -0.707 44.186 45.100 -0.344 0.000 0.935 66 G HN 0.536 nan 8.290 nan 0.000 0.628 67 M N 2.594 122.235 119.600 0.068 0.000 2.268 67 M HA 0.173 4.652 4.480 -0.002 0.000 0.349 67 M C -1.578 174.753 176.300 0.053 0.000 1.485 67 M CA -2.139 53.228 55.300 0.112 0.000 1.094 67 M CB 0.996 33.650 32.600 0.089 0.000 1.843 67 M HN 0.225 nan 8.290 nan 0.000 0.460 68 P HA 0.033 nan 4.420 nan 0.000 0.245 68 P C -0.279 177.036 177.300 0.026 0.000 1.206 68 P CA 0.726 63.847 63.100 0.034 0.000 0.781 68 P CB 0.762 32.485 31.700 0.038 0.000 0.994 69 Q N -0.053 119.762 119.800 0.024 0.000 2.416 69 Q HA 0.419 4.758 4.340 -0.002 0.000 0.281 69 Q C -2.755 173.242 176.000 -0.005 0.000 1.067 69 Q CA -2.396 53.411 55.803 0.007 0.000 0.809 69 Q CB 2.629 31.372 28.738 0.008 0.000 1.418 69 Q HN -0.054 nan 8.270 nan 0.000 0.411 70 P HA 0.046 nan 4.420 nan 0.000 0.273 70 P C 0.595 177.877 177.300 -0.030 0.000 1.250 70 P CA 0.042 63.114 63.100 -0.048 0.000 0.793 70 P CB 0.510 32.157 31.700 -0.088 0.000 1.011 71 I N -2.305 118.247 120.570 -0.031 0.000 2.493 71 I HA -0.093 4.076 4.170 -0.002 0.000 0.254 71 I C 1.766 177.874 176.117 -0.015 0.000 1.160 71 I CA 1.706 62.995 61.300 -0.018 0.000 1.445 71 I CB -0.275 37.716 38.000 -0.015 0.000 1.086 71 I HN 0.182 nan 8.210 nan 0.000 0.433 72 M N 0.734 120.322 119.600 -0.019 0.000 2.069 72 M HA 0.216 4.695 4.480 -0.002 0.000 0.208 72 M C 0.654 176.948 176.300 -0.011 0.000 1.459 72 M CA -0.113 55.181 55.300 -0.010 0.000 0.992 72 M CB 0.658 33.260 32.600 0.002 0.000 1.566 72 M HN 0.183 nan 8.290 nan 0.000 0.571 73 R N 1.574 122.065 120.500 -0.015 0.000 2.707 73 R HA 0.237 4.576 4.340 -0.002 0.000 0.270 73 R C -0.488 175.792 176.300 -0.033 0.000 1.083 73 R CA -0.427 55.664 56.100 -0.014 0.000 1.182 73 R CB 0.159 30.459 30.300 0.000 0.000 1.084 73 R HN 0.144 nan 8.270 nan 0.000 0.528 74 Q N 1.771 121.553 119.800 -0.030 0.000 2.300 74 Q HA -0.056 4.283 4.340 -0.002 0.000 0.280 74 Q C -0.433 175.546 176.000 -0.036 0.000 1.033 74 Q CA 0.456 56.246 55.803 -0.023 0.000 0.903 74 Q CB 0.788 29.520 28.738 -0.010 0.000 1.195 74 Q HN 0.615 nan 8.270 nan 0.000 0.386 75 Q N 2.490 122.276 119.800 -0.023 0.000 2.330 75 Q HA 0.211 4.549 4.340 -0.002 0.000 0.279 75 Q C -0.399 175.598 176.000 -0.004 0.000 1.024 75 Q CA 0.061 55.848 55.803 -0.027 0.000 0.900 75 Q CB 0.351 29.089 28.738 -0.001 0.000 1.221 75 Q HN 0.606 nan 8.270 nan 0.000 0.396 76 I N 0.909 121.465 120.570 -0.023 0.000 2.693 76 I HA 0.727 4.896 4.170 -0.002 0.000 0.303 76 I C -0.442 175.761 176.117 0.143 0.000 1.025 76 I CA -1.229 60.109 61.300 0.063 0.000 1.086 76 I CB 1.688 39.706 38.000 0.029 0.000 1.268 76 I HN 0.394 nan 8.210 nan 0.000 0.440 77 V N 1.034 121.085 119.914 0.228 0.000 3.113 77 V HA 1.012 5.131 4.120 -0.002 0.000 0.316 77 V C 0.141 176.387 176.094 0.253 0.000 1.125 77 V CA -0.398 62.055 62.300 0.255 0.000 1.026 77 V CB 1.197 33.107 31.823 0.146 0.000 1.080 77 V HN 1.176 nan 8.190 nan 0.000 0.444 85 T N -2.401 112.141 114.554 -0.020 0.000 2.881 85 T HA 0.329 4.678 4.350 -0.002 0.000 0.270 85 T C 2.208 176.879 174.700 -0.049 0.000 1.068 85 T CA 2.318 64.395 62.100 -0.038 0.000 1.131 85 T CB 0.041 68.879 68.868 -0.050 0.000 0.871 85 T HN 2.313 nan 8.240 nan 0.000 0.479 86 G N 0.561 109.336 108.800 -0.042 0.000 2.179 86 G HA2 -0.082 3.877 3.960 -0.002 0.000 0.220 86 G HA3 -0.082 3.877 3.960 -0.002 0.000 0.220 86 G C 0.036 174.830 174.900 -0.177 0.000 0.990 86 G CA 0.018 45.091 45.100 -0.045 0.000 0.646 86 G HN 1.046 nan 8.290 nan 0.000 0.517 87 L N 1.415 122.463 121.223 -0.291 0.000 2.363 87 L HA 0.440 4.779 4.340 -0.002 0.000 0.266 87 L C -0.523 176.116 176.870 -0.385 0.000 1.494 87 L CA -0.524 53.945 54.840 -0.618 0.000 0.704 87 L CB 0.131 41.983 42.059 -0.346 0.000 0.916 87 L HN 0.118 nan 8.230 nan 0.000 0.527 88 D N 0.337 120.519 120.400 -0.363 0.000 2.344 88 D HA 0.747 5.386 4.640 -0.002 0.000 0.244 88 D C 1.107 177.065 176.300 -0.570 0.000 1.134 88 D CA 1.008 54.668 54.000 -0.567 0.000 0.930 88 D CB 1.172 41.291 40.800 -1.136 0.000 1.175 88 D HN 0.526 nan 8.370 nan 0.000 0.437 89 G N 0.352 108.872 108.800 -0.467 0.000 2.698 89 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.200 89 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.200 89 G C -2.253 172.542 174.900 -0.174 0.000 2.083 89 G CA -0.608 44.374 45.100 -0.196 0.000 1.629 89 G HN 0.581 nan 8.290 nan 0.000 0.565 90 P HA 0.505 nan 4.420 nan 0.000 0.271 90 P C 0.092 177.013 177.300 -0.631 0.000 1.216 90 P CA 0.271 63.101 63.100 -0.450 0.000 0.771 90 P CB 1.374 32.721 31.700 -0.587 0.000 0.864 91 V N 1.148 120.755 119.914 -0.512 0.000 2.481 91 V HA 0.533 4.652 4.120 -0.002 0.000 0.286 91 V C -0.235 175.561 176.094 -0.497 0.000 1.042 91 V CA -0.616 61.460 62.300 -0.373 0.000 0.928 91 V CB 0.154 31.876 31.823 -0.169 0.000 0.986 91 V HN 0.212 nan 8.190 nan 0.000 0.462 92 F N 1.235 121.155 119.950 -0.049 0.000 2.483 92 F HA 0.599 5.125 4.527 -0.002 0.000 0.329 92 F C 0.848 176.627 175.800 -0.035 0.000 1.064 92 F CA -0.847 57.127 58.000 -0.045 0.000 0.986 92 F CB 1.088 40.056 39.000 -0.053 0.000 1.218 92 F HN 0.506 nan 8.300 nan 0.000 0.484 93 E N 1.192 121.500 120.200 0.180 0.000 2.409 93 E HA 0.166 4.515 4.350 -0.002 0.000 0.257 93 E C -2.309 174.337 176.600 0.078 0.000 1.150 93 E CA -1.610 54.844 56.400 0.090 0.000 0.942 93 E CB -0.251 29.488 29.700 0.065 0.000 0.979 93 E HN 0.199 nan 8.360 nan 0.000 0.447 94 P HA -0.049 nan 4.420 nan 0.000 0.261 94 P C -0.258 177.046 177.300 0.007 0.000 1.183 94 P CA -0.165 62.947 63.100 0.020 0.000 0.761 94 P CB 0.174 31.880 31.700 0.011 0.000 0.785 95 L N 4.701 125.917 121.223 -0.012 0.000 2.597 95 L HA 0.040 4.379 4.340 -0.002 0.000 0.271 95 L C 1.316 178.166 176.870 -0.032 0.000 1.157 95 L CA 1.135 55.953 54.840 -0.036 0.000 0.928 95 L CB -0.393 41.627 42.059 -0.064 0.000 1.216 95 L HN 0.519 nan 8.230 nan 0.000 0.481 96 T N 1.632 116.168 114.554 -0.030 0.000 3.042 96 T HA 0.134 4.483 4.350 -0.002 0.000 0.245 96 T C 0.802 175.478 174.700 -0.040 0.000 1.029 96 T CA -0.039 62.044 62.100 -0.028 0.000 1.120 96 T CB -0.104 68.754 68.868 -0.018 0.000 0.917 96 T HN 0.589 nan 8.240 nan 0.000 0.467 97 R N 2.376 122.847 120.500 -0.049 0.000 2.490 97 R HA 0.567 4.906 4.340 -0.002 0.000 0.278 97 R C -0.132 176.120 176.300 -0.081 0.000 1.069 97 R CA -0.745 55.317 56.100 -0.063 0.000 1.080 97 R CB 0.381 30.643 30.300 -0.063 0.000 1.030 97 R HN 0.522 nan 8.270 nan 0.000 0.491 98 Q N 1.637 121.382 119.800 -0.091 0.000 2.528 98 Q HA 0.650 4.989 4.340 -0.002 0.000 0.289 98 Q C -1.036 174.881 176.000 -0.139 0.000 1.091 98 Q CA -1.393 54.349 55.803 -0.101 0.000 0.797 98 Q CB 1.698 30.387 28.738 -0.082 0.000 1.466 98 Q HN 0.716 nan 8.270 nan 0.000 0.436 99 A N 1.126 123.860 122.820 -0.143 0.000 2.425 99 A HA 0.223 4.542 4.320 -0.002 0.000 0.242 99 A C 0.085 177.538 177.584 -0.218 0.000 1.077 99 A CA -0.396 51.524 52.037 -0.196 0.000 0.781 99 A CB 0.155 19.064 19.000 -0.151 0.000 1.020 99 A HN 0.632 nan 8.150 nan 0.000 0.494 100 E N 0.595 120.581 120.200 -0.357 0.000 2.409 100 E HA 0.091 4.440 4.350 -0.002 0.000 0.257 100 E C 1.386 177.911 176.600 -0.126 0.000 1.150 100 E CA 0.713 56.928 56.400 -0.307 0.000 0.942 100 E CB 0.541 29.878 29.700 -0.605 0.000 0.979 100 E HN 0.726 nan 8.360 nan 0.000 0.447 101 S N -0.245 115.431 115.700 -0.039 0.000 2.489 101 S HA -0.031 4.438 4.470 -0.002 0.000 0.228 101 S C 0.808 175.461 174.600 0.088 0.000 0.995 101 S CA 0.139 58.351 58.200 0.019 0.000 0.934 101 S CB -0.102 63.111 63.200 0.022 0.000 0.771 101 S HN 0.344 nan 8.310 nan 0.000 0.522 102 T N 3.505 118.155 114.554 0.160 0.000 2.870 102 T HA 0.105 4.454 4.350 -0.002 0.000 0.300 102 T C -0.068 174.802 174.700 0.284 0.000 0.989 102 T CA -0.228 62.020 62.100 0.245 0.000 1.139 102 T CB 0.211 69.271 68.868 0.320 0.000 0.920 102 T HN 0.367 nan 8.240 nan 0.000 0.537 103 H N 2.206 121.362 119.070 0.143 0.000 2.928 103 H HA 0.128 4.683 4.556 -0.002 0.000 0.338 103 H C 1.356 176.767 175.328 0.139 0.000 1.047 103 H CA 0.215 56.336 56.048 0.120 0.000 1.435 103 H CB 0.745 30.550 29.762 0.071 0.000 1.428 103 H HN 0.802 nan 8.280 nan 0.000 0.590 104 A N 5.087 127.893 122.820 -0.024 0.000 1.948 104 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 104 A C 2.607 180.301 177.584 0.184 0.000 1.177 104 A CA 1.742 53.836 52.037 0.096 0.000 0.636 104 A CB -0.686 18.333 19.000 0.031 0.000 0.815 104 A HN 0.567 nan 8.150 nan 0.000 0.449 105 V N -0.013 120.113 119.914 0.354 0.000 2.343 105 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 105 V C 2.533 178.691 176.094 0.106 0.000 1.051 105 V CA 2.437 64.864 62.300 0.212 0.000 1.036 105 V CB -0.635 31.298 31.823 0.183 0.000 0.654 105 V HN 0.692 nan 8.190 nan 0.000 0.451 106 K N -0.814 119.670 120.400 0.140 0.000 2.026 106 K HA -0.246 4.073 4.320 -0.002 0.000 0.208 106 K C 2.278 178.886 176.600 0.013 0.000 1.048 106 K CA 1.949 58.274 56.287 0.063 0.000 0.929 106 K CB -0.384 32.171 32.500 0.091 0.000 0.713 106 K HN 0.521 nan 8.250 nan 0.000 0.439 107 Y N 1.505 121.732 120.300 -0.122 0.000 2.128 107 Y HA -0.244 4.306 4.550 -0.001 0.000 0.284 107 Y C 1.733 177.498 175.900 -0.226 0.000 1.154 107 Y CA 1.782 59.700 58.100 -0.303 0.000 1.149 107 Y CB -0.281 37.692 38.460 -0.811 0.000 0.976 107 Y HN 0.034 nan 8.280 nan 0.000 0.505 108 I N -0.150 120.232 120.570 -0.313 0.000 2.127 108 I HA -0.352 3.817 4.170 -0.002 0.000 0.241 108 I C 2.398 178.354 176.117 -0.269 0.000 1.075 108 I CA 1.804 62.906 61.300 -0.329 0.000 1.334 108 I CB -0.459 37.480 38.000 -0.102 0.000 1.040 108 I HN 0.244 nan 8.210 nan 0.000 0.405 109 I N 0.624 121.099 120.570 -0.158 0.000 2.127 109 I HA -0.340 3.829 4.170 -0.002 0.000 0.241 109 I C 2.139 178.171 176.117 -0.142 0.000 1.075 109 I CA 1.573 62.802 61.300 -0.118 0.000 1.334 109 I CB -0.577 37.383 38.000 -0.067 0.000 1.040 109 I HN 0.244 nan 8.210 nan 0.000 0.405 110 D N 0.389 120.697 120.400 -0.154 0.000 2.123 110 D HA -0.146 4.493 4.640 -0.002 0.000 0.196 110 D C 2.246 178.439 176.300 -0.178 0.000 0.992 110 D CA 1.692 55.613 54.000 -0.132 0.000 0.833 110 D CB -0.487 40.261 40.800 -0.087 0.000 0.954 110 D HN 0.299 nan 8.370 nan 0.000 0.455 111 T N 0.919 115.277 114.554 -0.326 0.000 2.777 111 T HA -0.040 4.309 4.350 -0.002 0.000 0.266 111 T C 2.237 176.813 174.700 -0.206 0.000 1.040 111 T CA 0.528 62.431 62.100 -0.329 0.000 1.141 111 T CB -0.230 68.249 68.868 -0.647 0.000 0.868 111 T HN 0.107 nan 8.240 nan 0.000 0.444 112 L N 0.236 121.339 121.223 -0.200 0.000 2.027 112 L HA -0.057 4.282 4.340 -0.002 0.000 0.206 112 L C 2.735 179.553 176.870 -0.088 0.000 1.074 112 L CA 0.828 55.593 54.840 -0.125 0.000 0.745 112 L CB -0.511 41.481 42.059 -0.113 0.000 0.898 112 L HN 0.220 nan 8.230 nan 0.000 0.433 113 M N -0.364 119.184 119.600 -0.087 0.000 2.149 113 M HA -0.162 4.317 4.480 -0.002 0.000 0.261 113 M C 2.352 178.622 176.300 -0.050 0.000 1.064 113 M CA 1.873 57.137 55.300 -0.060 0.000 1.102 113 M CB -1.344 31.223 32.600 -0.055 0.000 1.369 113 M HN 0.282 nan 8.290 nan 0.000 0.408 114 A N -0.060 122.726 122.820 -0.057 0.000 2.169 114 A HA 0.083 4.402 4.320 -0.002 0.000 0.212 114 A C 1.431 178.994 177.584 -0.035 0.000 1.153 114 A CA 0.609 52.622 52.037 -0.040 0.000 0.756 114 A CB -0.478 18.499 19.000 -0.038 0.000 0.813 114 A HN 0.527 nan 8.150 nan 0.000 0.471 115 S N -0.440 115.234 115.700 -0.043 0.000 2.655 115 S HA 0.276 4.745 4.470 -0.002 0.000 0.265 115 S C -0.132 174.454 174.600 -0.024 0.000 1.240 115 S CA -0.263 57.917 58.200 -0.033 0.000 0.986 115 S CB 0.658 63.833 63.200 -0.042 0.000 0.985 115 S HN 0.216 nan 8.310 nan 0.000 0.562 116 D N 0.011 120.401 120.400 -0.016 0.000 2.427 116 D HA 0.285 4.924 4.640 -0.002 0.000 0.224 116 D C 1.192 177.485 176.300 -0.012 0.000 1.157 116 D CA 0.741 54.733 54.000 -0.012 0.000 0.828 116 D CB -0.167 40.629 40.800 -0.007 0.000 0.974 116 D HN 0.970 nan 8.370 nan 0.000 0.498 117 G N 2.521 111.311 108.800 -0.017 0.000 2.136 117 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.242 117 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.242 117 G C 0.532 175.426 174.900 -0.010 0.000 0.989 117 G CA 0.404 45.494 45.100 -0.016 0.000 0.682 117 G HN 0.393 nan 8.290 nan 0.000 0.522 118 D N -0.434 119.962 120.400 -0.007 0.000 2.369 118 D HA 0.201 4.840 4.640 -0.002 0.000 0.211 118 D C 0.986 177.289 176.300 0.005 0.000 1.077 118 D CA -0.308 53.693 54.000 0.002 0.000 0.842 118 D CB 0.120 40.923 40.800 0.005 0.000 0.947 118 D HN 0.483 nan 8.370 nan 0.000 0.509 119 I N 0.964 121.532 120.570 -0.004 0.000 2.396 119 I HA 0.169 4.338 4.170 -0.002 0.000 0.292 119 I C 0.018 176.136 176.117 0.002 0.000 0.999 119 I CA -0.217 61.082 61.300 -0.001 0.000 1.310 119 I CB 1.610 39.598 38.000 -0.020 0.000 1.404 119 I HN -0.262 nan 8.210 nan 0.000 0.496 120 T N 7.077 121.642 114.554 0.018 0.000 2.794 120 T HA 0.497 4.846 4.350 -0.002 0.000 0.280 120 T C -0.067 174.648 174.700 0.023 0.000 0.987 120 T CA -0.547 61.566 62.100 0.023 0.000 0.993 120 T CB 0.852 69.748 68.868 0.046 0.000 0.939 120 T HN 0.266 nan 8.240 nan 0.000 0.449 121 L N 3.140 124.368 121.223 0.008 0.000 2.326 121 L HA 0.504 4.843 4.340 -0.002 0.000 0.278 121 L C -0.251 176.633 176.870 0.022 0.000 1.092 121 L CA -0.815 54.032 54.840 0.011 0.000 0.810 121 L CB 1.020 43.072 42.059 -0.011 0.000 1.153 121 L HN 0.352 nan 8.230 nan 0.000 0.439 122 V N 3.959 123.898 119.914 0.041 0.000 2.266 122 V HA 0.250 4.369 4.120 -0.002 0.000 0.266 122 V C -2.339 173.785 176.094 0.050 0.000 1.036 122 V CA -1.456 60.874 62.300 0.051 0.000 0.828 122 V CB 0.892 32.761 31.823 0.076 0.000 1.081 122 V HN 0.598 nan 8.190 nan 0.000 0.449 123 P HA 0.239 nan 4.420 nan 0.000 0.287 123 P C 0.429 177.759 177.300 0.050 0.000 1.294 123 P CA -0.030 63.092 63.100 0.037 0.000 0.776 123 P CB 1.490 33.200 31.700 0.016 0.000 0.889 124 V N 0.841 120.795 119.914 0.066 0.000 3.159 124 V HA 0.614 4.733 4.120 -0.002 0.000 0.333 124 V C 0.421 176.569 176.094 0.089 0.000 1.424 124 V CA 0.187 62.536 62.300 0.082 0.000 1.125 124 V CB 0.298 32.179 31.823 0.097 0.000 1.075 124 V HN 0.497 nan 8.190 nan 0.000 0.482 125 G N 0.208 109.054 108.800 0.077 0.000 3.211 125 G HA2 0.715 4.674 3.960 -0.002 0.000 0.262 125 G HA3 0.715 4.674 3.960 -0.002 0.000 0.262 125 G C -3.249 171.678 174.900 0.045 0.000 1.352 125 G CA -2.030 43.123 45.100 0.087 0.000 1.004 125 G HN 0.183 nan 8.290 nan 0.000 0.559 126 P HA 0.135 nan 4.420 nan 0.000 0.267 126 P C 0.452 177.736 177.300 -0.025 0.000 1.201 126 P CA 0.024 63.085 63.100 -0.066 0.000 0.775 126 P CB 0.635 32.262 31.700 -0.122 0.000 0.854 127 L N 1.010 122.215 121.223 -0.030 0.000 2.645 127 L HA -0.007 4.332 4.340 -0.002 0.000 0.234 127 L C 1.768 178.633 176.870 -0.009 0.000 1.165 127 L CA 0.373 55.209 54.840 -0.008 0.000 0.944 127 L CB -0.657 41.407 42.059 0.008 0.000 1.149 127 L HN 0.363 nan 8.230 nan 0.000 0.446 128 S N 0.408 116.098 115.700 -0.016 0.000 2.359 128 S HA -0.199 4.270 4.470 -0.002 0.000 0.223 128 S C 1.715 176.326 174.600 0.018 0.000 1.039 128 S CA 1.657 59.854 58.200 -0.005 0.000 1.042 128 S CB -0.261 62.934 63.200 -0.007 0.000 0.915 128 S HN 0.551 nan 8.310 nan 0.000 0.439 129 N N 1.490 120.209 118.700 0.032 0.000 2.104 129 N HA -0.039 4.700 4.740 -0.002 0.000 0.190 129 N C 1.642 177.172 175.510 0.032 0.000 1.024 129 N CA 1.060 54.141 53.050 0.052 0.000 0.853 129 N CB -0.511 38.011 38.487 0.058 0.000 1.008 129 N HN 0.307 nan 8.380 nan 0.000 0.424 130 I N 1.102 121.681 120.570 0.015 0.000 2.202 130 I HA -0.130 4.039 4.170 -0.002 0.000 0.242 130 I C 2.338 178.450 176.117 -0.008 0.000 1.091 130 I CA 0.747 62.046 61.300 -0.002 0.000 1.368 130 I CB -1.675 36.316 38.000 -0.015 0.000 1.058 130 I HN 0.000 nan 8.210 nan 0.000 0.410 131 A N 0.854 123.671 122.820 -0.005 0.000 1.902 131 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 131 A C 2.573 180.154 177.584 -0.004 0.000 1.181 131 A CA 1.725 53.759 52.037 -0.006 0.000 0.623 131 A CB -0.949 18.049 19.000 -0.004 0.000 0.818 131 A HN 0.245 nan 8.150 nan 0.000 0.443 132 V N -0.105 119.810 119.914 0.002 0.000 2.295 132 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 132 V C 3.066 179.157 176.094 -0.005 0.000 1.049 132 V CA 1.899 64.199 62.300 0.000 0.000 1.024 132 V CB -1.283 30.547 31.823 0.011 0.000 0.648 132 V HN 0.614 nan 8.190 nan 0.000 0.447 133 A N -0.538 122.282 122.820 -0.000 0.000 1.908 133 A HA -0.273 4.046 4.320 -0.002 0.000 0.218 133 A C 2.254 179.825 177.584 -0.021 0.000 1.181 133 A CA 2.385 54.415 52.037 -0.012 0.000 0.627 133 A CB -0.520 18.472 19.000 -0.014 0.000 0.818 133 A HN 0.500 nan 8.150 nan 0.000 0.445 134 M N -1.513 118.075 119.600 -0.020 0.000 2.159 134 M HA -0.119 4.360 4.480 -0.002 0.000 0.263 134 M C 2.234 178.523 176.300 -0.018 0.000 1.063 134 M CA 1.198 56.485 55.300 -0.022 0.000 1.110 134 M CB -0.180 32.407 32.600 -0.022 0.000 1.374 134 M HN 0.225 nan 8.290 nan 0.000 0.411 135 R N -0.547 119.944 120.500 -0.015 0.000 2.140 135 R HA 0.117 4.456 4.340 -0.002 0.000 0.213 135 R C 1.901 178.191 176.300 -0.016 0.000 1.059 135 R CA 0.757 56.850 56.100 -0.013 0.000 1.000 135 R CB -0.593 29.701 30.300 -0.009 0.000 0.910 135 R HN 0.450 nan 8.270 nan 0.000 0.455 136 M N 0.190 119.779 119.600 -0.019 0.000 2.200 136 M HA -0.120 4.359 4.480 -0.002 0.000 0.265 136 M C 0.115 176.402 176.300 -0.023 0.000 1.066 136 M CA 1.507 56.794 55.300 -0.023 0.000 1.127 136 M CB 0.385 32.968 32.600 -0.028 0.000 1.379 136 M HN -0.171 nan 8.290 nan 0.000 0.420 137 Q N -0.072 119.713 119.800 -0.024 0.000 3.090 137 Q HA 0.301 4.640 4.340 -0.002 0.000 0.241 137 Q C -2.364 173.621 176.000 -0.025 0.000 0.958 137 Q CA -1.951 53.837 55.803 -0.025 0.000 0.715 137 Q CB 0.974 29.694 28.738 -0.031 0.000 1.298 137 Q HN 0.052 nan 8.270 nan 0.000 0.468 138 P HA -0.119 nan 4.420 nan 0.000 0.221 138 P C 0.624 177.911 177.300 -0.021 0.000 1.145 138 P CA 1.351 64.440 63.100 -0.019 0.000 0.795 138 P CB 0.285 31.977 31.700 -0.014 0.000 0.775 139 A N 0.146 122.953 122.820 -0.022 0.000 2.178 139 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 139 A C 1.976 179.543 177.584 -0.029 0.000 1.157 139 A CA 1.086 53.109 52.037 -0.023 0.000 0.689 139 A CB -1.529 17.458 19.000 -0.022 0.000 0.787 139 A HN 0.400 nan 8.150 nan 0.000 0.465 140 I N -3.250 117.299 120.570 -0.034 0.000 2.676 140 I HA -0.130 4.038 4.170 -0.002 0.000 0.259 140 I C 1.854 177.949 176.117 -0.037 0.000 1.194 140 I CA 0.807 62.082 61.300 -0.042 0.000 1.473 140 I CB -0.359 37.610 38.000 -0.051 0.000 1.096 140 I HN 0.198 nan 8.210 nan 0.000 0.443 141 L N 1.763 122.968 121.223 -0.031 0.000 1.990 141 L HA -0.097 4.242 4.340 -0.002 0.000 0.213 141 L C 0.124 176.978 176.870 -0.027 0.000 1.072 141 L CA 1.739 56.562 54.840 -0.029 0.000 0.755 141 L CB -2.436 39.609 42.059 -0.024 0.000 0.889 141 L HN 0.303 nan 8.230 nan 0.000 0.432 142 P HA -0.120 nan 4.420 nan 0.000 0.230 142 P C 1.031 178.318 177.300 -0.021 0.000 1.158 142 P CA 1.043 64.132 63.100 -0.019 0.000 0.769 142 P CB -0.028 31.663 31.700 -0.016 0.000 0.807 143 K N -0.124 120.260 120.400 -0.027 0.000 2.296 143 K HA 0.101 4.420 4.320 -0.002 0.000 0.200 143 K C 1.120 177.701 176.600 -0.031 0.000 1.048 143 K CA 0.191 56.460 56.287 -0.030 0.000 0.966 143 K CB -0.183 32.294 32.500 -0.040 0.000 0.754 143 K HN 0.328 nan 8.250 nan 0.000 0.466 144 I N 2.050 122.601 120.570 -0.032 0.000 2.379 144 I HA 0.082 4.251 4.170 -0.002 0.000 0.290 144 I C 1.836 177.940 176.117 -0.021 0.000 1.063 144 I CA -0.125 61.156 61.300 -0.031 0.000 1.351 144 I CB 0.981 38.958 38.000 -0.038 0.000 1.410 144 I HN 0.020 nan 8.210 nan 0.000 0.505 145 R N 5.159 125.651 120.500 -0.013 0.000 2.066 145 R HA -0.009 4.330 4.340 -0.002 0.000 0.232 145 R C 0.474 176.773 176.300 -0.001 0.000 1.131 145 R CA 1.432 57.531 56.100 -0.003 0.000 0.955 145 R CB 0.357 30.661 30.300 0.007 0.000 0.851 145 R HN 0.780 nan 8.270 nan 0.000 0.432 146 E N -1.162 119.037 120.200 -0.002 0.000 2.416 146 E HA 0.309 4.658 4.350 -0.002 0.000 0.280 146 E C -1.717 174.871 176.600 -0.020 0.000 1.055 146 E CA -0.671 55.726 56.400 -0.005 0.000 0.825 146 E CB 1.409 31.127 29.700 0.030 0.000 1.312 146 E HN 0.128 nan 8.360 nan 0.000 0.452 147 I N 2.602 123.143 120.570 -0.049 0.000 2.410 147 I HA 0.322 4.491 4.170 -0.002 0.000 0.286 147 I C -0.868 175.205 176.117 -0.074 0.000 1.009 147 I CA -0.966 60.295 61.300 -0.065 0.000 1.111 147 I CB 1.885 39.816 38.000 -0.114 0.000 1.262 147 I HN 0.207 nan 8.210 nan 0.000 0.443 148 V N 7.276 127.168 119.914 -0.036 0.000 2.275 148 V HA 0.323 4.442 4.120 -0.002 0.000 0.272 148 V C -0.136 175.940 176.094 -0.030 0.000 1.028 148 V CA -0.588 61.682 62.300 -0.051 0.000 0.810 148 V CB 0.840 32.674 31.823 0.018 0.000 1.043 148 V HN 0.493 nan 8.190 nan 0.000 0.453 149 L N 2.202 123.395 121.223 -0.050 0.000 2.325 149 L HA 0.771 5.110 4.340 -0.002 0.000 0.278 149 L C -0.288 176.595 176.870 0.022 0.000 1.023 149 L CA -0.503 54.333 54.840 -0.007 0.000 0.811 149 L CB 1.381 43.431 42.059 -0.014 0.000 1.249 149 L HN 0.447 nan 8.230 nan 0.000 0.431 150 M N 3.164 122.795 119.600 0.051 0.000 2.108 150 M HA 0.721 5.200 4.480 -0.002 0.000 0.354 150 M C -0.130 176.215 176.300 0.075 0.000 1.229 150 M CA 0.238 55.581 55.300 0.071 0.000 1.081 150 M CB -0.025 32.634 32.600 0.098 0.000 1.606 150 M HN 1.051 nan 8.290 nan 0.000 0.467 151 G N 2.354 111.200 108.800 0.077 0.000 2.340 151 G HA2 0.495 4.454 3.960 -0.002 0.000 0.300 151 G HA3 0.495 4.454 3.960 -0.002 0.000 0.300 151 G C -0.644 174.296 174.900 0.067 0.000 1.488 151 G CA 0.286 45.429 45.100 0.072 0.000 0.878 151 G HN 1.239 nan 8.290 nan 0.000 0.618 152 G N -1.027 107.786 108.800 0.023 0.000 2.828 152 G HA2 0.538 4.497 3.960 -0.002 0.000 0.463 152 G HA3 0.538 4.497 3.960 -0.002 0.000 0.463 152 G C 0.030 174.922 174.900 -0.014 0.000 1.394 152 G CA 0.830 45.920 45.100 -0.017 0.000 0.862 152 G HN 2.825 nan 8.290 nan 0.000 0.540 153 A N -1.404 121.397 122.820 -0.033 0.000 2.547 153 A HA 0.746 5.064 4.320 -0.002 0.000 0.298 153 A C -0.092 177.470 177.584 -0.036 0.000 1.062 153 A CA 0.507 52.502 52.037 -0.070 0.000 0.748 153 A CB 0.380 19.324 19.000 -0.095 0.000 1.288 153 A HN 2.279 nan 8.150 nan 0.000 0.396 154 Y N 1.288 121.572 120.300 -0.027 0.000 2.457 154 Y HA 0.425 4.974 4.550 -0.002 0.000 0.292 154 Y C 1.215 177.102 175.900 -0.022 0.000 1.125 154 Y CA 0.809 58.891 58.100 -0.031 0.000 1.254 154 Y CB -0.366 38.080 38.460 -0.022 0.000 1.012 154 Y HN 0.663 nan 8.280 nan 0.000 0.555 155 G N 0.464 109.093 108.800 -0.285 0.000 3.411 155 G HA2 0.256 4.215 3.960 -0.002 0.000 0.186 155 G HA3 0.256 4.215 3.960 -0.002 0.000 0.186 155 G C -0.581 174.256 174.900 -0.106 0.000 1.766 155 G CA -0.201 44.797 45.100 -0.169 0.000 0.971 155 G HN 0.169 nan 8.290 nan 0.000 0.590 156 T N 0.683 115.173 114.554 -0.108 0.000 2.856 156 T HA 0.529 4.878 4.350 -0.002 0.000 0.292 156 T C 0.790 175.446 174.700 -0.072 0.000 0.980 156 T CA 0.174 62.230 62.100 -0.072 0.000 1.091 156 T CB 1.194 70.028 68.868 -0.058 0.000 0.936 156 T HN 0.593 nan 8.240 nan 0.000 0.503 157 G N 1.982 110.747 108.800 -0.058 0.000 2.553 157 G HA2 0.247 4.206 3.960 -0.002 0.000 0.278 157 G HA3 0.247 4.206 3.960 -0.002 0.000 0.278 157 G C 0.792 175.672 174.900 -0.033 0.000 1.349 157 G CA -0.512 44.560 45.100 -0.046 0.000 1.037 157 G HN 0.717 nan 8.290 nan 0.000 0.508 158 N N -2.074 116.625 118.700 -0.002 0.000 2.672 158 N HA 0.056 4.795 4.740 -0.002 0.000 0.229 158 N C 1.587 177.104 175.510 0.011 0.000 1.043 158 N CA 0.216 53.272 53.050 0.011 0.000 0.932 158 N CB -0.335 38.173 38.487 0.035 0.000 1.500 158 N HN 0.351 nan 8.380 nan 0.000 0.445 159 F N 2.089 121.983 119.950 -0.094 0.000 2.186 159 F HA 0.068 4.594 4.527 -0.002 0.000 0.299 159 F C 1.012 176.633 175.800 -0.297 0.000 1.090 159 F CA 1.505 59.418 58.000 -0.145 0.000 1.307 159 F CB -0.021 38.924 39.000 -0.092 0.000 1.019 159 F HN 0.283 nan 8.300 nan 0.000 0.489 160 T N -4.517 109.907 114.554 -0.218 0.000 2.864 160 T HA 0.374 4.723 4.350 -0.002 0.000 0.289 160 T C -2.109 172.511 174.700 -0.134 0.000 1.082 160 T CA -1.779 60.181 62.100 -0.232 0.000 1.009 160 T CB 1.415 70.096 68.868 -0.311 0.000 1.234 160 T HN -0.357 nan 8.240 nan 0.000 0.526 161 P HA 0.045 nan 4.420 nan 0.000 0.220 161 P C 1.317 178.584 177.300 -0.055 0.000 1.148 161 P CA 0.823 63.884 63.100 -0.064 0.000 0.803 161 P CB 0.050 31.722 31.700 -0.046 0.000 0.782 162 S N -1.697 113.970 115.700 -0.056 0.000 2.486 162 S HA 0.324 4.793 4.470 -0.002 0.000 0.220 162 S C 0.923 175.496 174.600 -0.044 0.000 1.011 162 S CA 0.167 58.347 58.200 -0.035 0.000 0.921 162 S CB 0.063 63.262 63.200 -0.001 0.000 0.785 162 S HN 0.105 nan 8.310 nan 0.000 0.517 163 A N 1.324 124.098 122.820 -0.076 0.000 2.393 163 A HA 0.626 4.945 4.320 -0.002 0.000 0.306 163 A C -0.501 177.058 177.584 -0.041 0.000 1.050 163 A CA -0.591 51.410 52.037 -0.060 0.000 0.724 163 A CB 1.213 20.195 19.000 -0.031 0.000 1.248 163 A HN 0.096 nan 8.150 nan 0.000 0.424 164 E N 1.932 122.128 120.200 -0.007 0.000 2.313 164 E HA 0.192 4.541 4.350 -0.002 0.000 0.272 164 E C 0.279 176.927 176.600 0.080 0.000 1.038 164 E CA -0.489 55.933 56.400 0.037 0.000 0.863 164 E CB 0.703 30.410 29.700 0.011 0.000 1.060 164 E HN 0.587 nan 8.360 nan 0.000 0.402 165 F N 5.517 125.471 119.950 0.007 0.000 2.065 165 F HA -0.328 4.199 4.527 -0.001 0.000 0.298 165 F C 1.572 177.342 175.800 -0.051 0.000 1.112 165 F CA 2.207 60.184 58.000 -0.037 0.000 1.212 165 F CB -0.186 38.790 39.000 -0.040 0.000 0.975 165 F HN 0.509 nan 8.300 nan 0.000 0.476 166 N N 0.853 119.520 118.700 -0.054 0.000 2.094 166 N HA -0.214 4.524 4.740 -0.002 0.000 0.191 166 N C 1.915 177.291 175.510 -0.223 0.000 1.023 166 N CA 1.986 54.948 53.050 -0.148 0.000 0.857 166 N CB -0.522 37.980 38.487 0.025 0.000 1.013 166 N HN 0.304 nan 8.380 nan 0.000 0.426 167 I N 0.001 120.488 120.570 -0.138 0.000 2.233 167 I HA -0.157 4.011 4.170 -0.002 0.000 0.243 167 I C 2.102 178.082 176.117 -0.229 0.000 1.093 167 I CA 0.621 61.833 61.300 -0.145 0.000 1.380 167 I CB -1.375 36.560 38.000 -0.109 0.000 1.067 167 I HN -0.022 nan 8.210 nan 0.000 0.413 168 F N 2.313 122.030 119.950 -0.388 0.000 2.161 168 F HA -0.172 4.354 4.527 -0.002 0.000 0.300 168 F C 2.469 177.951 175.800 -0.530 0.000 1.089 168 F CA 1.342 59.077 58.000 -0.440 0.000 1.282 168 F CB -0.275 38.527 39.000 -0.330 0.000 1.010 168 F HN 0.049 nan 8.300 nan 0.000 0.485 169 A N -1.445 120.967 122.820 -0.681 0.000 2.067 169 A HA -0.109 4.210 4.320 -0.002 0.000 0.219 169 A C 0.613 177.922 177.584 -0.458 0.000 1.158 169 A CA 1.694 53.298 52.037 -0.722 0.000 0.661 169 A CB -0.357 18.049 19.000 -0.989 0.000 0.801 169 A HN 0.373 nan 8.150 nan 0.000 0.452 170 D N -2.657 117.512 120.400 -0.385 0.000 2.752 170 D HA 0.255 4.894 4.640 -0.002 0.000 0.242 170 D C -2.524 173.624 176.300 -0.253 0.000 1.295 170 D CA -1.200 52.641 54.000 -0.265 0.000 0.846 170 D CB 0.905 41.603 40.800 -0.169 0.000 1.454 170 D HN -0.050 nan 8.370 nan 0.000 0.535 171 P HA -0.062 nan 4.420 nan 0.000 0.218 171 P C 0.924 178.124 177.300 -0.166 0.000 1.149 171 P CA 0.967 63.861 63.100 -0.344 0.000 0.817 171 P CB 0.688 31.972 31.700 -0.693 0.000 0.785 172 E N -0.258 119.878 120.200 -0.106 0.000 2.106 172 E HA -0.085 4.264 4.350 -0.002 0.000 0.192 172 E C 2.133 178.718 176.600 -0.025 0.000 0.984 172 E CA 1.329 57.709 56.400 -0.034 0.000 0.806 172 E CB -1.200 28.496 29.700 -0.006 0.000 0.750 172 E HN 0.115 nan 8.360 nan 0.000 0.458 173 A N 1.146 123.941 122.820 -0.041 0.000 1.902 173 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 173 A C 2.386 179.977 177.584 0.012 0.000 1.181 173 A CA 1.933 53.959 52.037 -0.020 0.000 0.623 173 A CB -0.930 18.050 19.000 -0.034 0.000 0.818 173 A HN 0.288 nan 8.150 nan 0.000 0.443 174 A N -0.065 122.761 122.820 0.009 0.000 1.908 174 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 174 A C 2.166 179.857 177.584 0.179 0.000 1.181 174 A CA 2.235 54.340 52.037 0.113 0.000 0.627 174 A CB -0.462 18.560 19.000 0.036 0.000 0.818 174 A HN 0.514 nan 8.150 nan 0.000 0.445 175 R N -0.014 120.523 120.500 0.062 0.000 2.091 175 R HA -0.090 4.249 4.340 -0.002 0.000 0.238 175 R C 1.740 178.094 176.300 0.090 0.000 1.136 175 R CA 2.138 58.279 56.100 0.068 0.000 0.959 175 R CB -1.170 29.142 30.300 0.021 0.000 0.856 175 R HN 0.242 nan 8.270 nan 0.000 0.437 176 V N -0.212 119.736 119.914 0.058 0.000 2.295 176 V HA -0.238 3.880 4.120 -0.002 0.000 0.246 176 V C 2.340 178.454 176.094 0.033 0.000 1.049 176 V CA 1.914 64.237 62.300 0.037 0.000 1.024 176 V CB -0.432 31.401 31.823 0.015 0.000 0.648 176 V HN 0.228 nan 8.190 nan 0.000 0.447 177 V N -0.996 118.938 119.914 0.034 0.000 2.295 177 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 177 V C 2.102 178.127 176.094 -0.114 0.000 1.049 177 V CA 2.125 64.390 62.300 -0.059 0.000 1.024 177 V CB -0.736 31.027 31.823 -0.100 0.000 0.648 177 V HN 0.482 nan 8.190 nan 0.000 0.447 178 F N 0.903 120.830 119.950 -0.039 0.000 2.748 178 F HA -0.047 4.478 4.527 -0.003 0.000 0.299 178 F C 2.145 177.928 175.800 -0.028 0.000 1.154 178 F CA 1.304 59.276 58.000 -0.047 0.000 1.446 178 F CB -0.372 38.583 39.000 -0.076 0.000 1.112 178 F HN 0.306 nan 8.300 nan 0.000 0.584 179 T N -4.576 110.049 114.554 0.117 0.000 3.085 179 T HA 0.050 4.398 4.350 -0.002 0.000 0.264 179 T C 1.809 176.533 174.700 0.040 0.000 1.019 179 T CA 0.443 62.593 62.100 0.084 0.000 0.910 179 T CB -0.347 68.569 68.868 0.080 0.000 1.059 179 T HN 0.163 nan 8.240 nan 0.000 0.542 180 S N 1.278 116.981 115.700 0.004 0.000 2.423 180 S HA 0.258 4.727 4.470 -0.002 0.000 0.231 180 S C 2.257 176.850 174.600 -0.011 0.000 1.014 180 S CA 0.812 59.003 58.200 -0.015 0.000 0.965 180 S CB -1.022 62.151 63.200 -0.045 0.000 0.785 180 S HN 1.321 nan 8.310 nan 0.000 0.495 181 G N 0.276 109.072 108.800 -0.007 0.000 2.179 181 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.260 181 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.260 181 G C 0.111 175.000 174.900 -0.019 0.000 0.977 181 G CA 0.157 45.256 45.100 -0.001 0.000 0.641 181 G HN 0.733 nan 8.290 nan 0.000 0.533 182 V N 2.036 121.924 119.914 -0.043 0.000 2.614 182 V HA 0.373 4.492 4.120 -0.002 0.000 0.291 182 V C -1.311 174.746 176.094 -0.062 0.000 1.049 182 V CA -1.145 61.124 62.300 -0.051 0.000 1.038 182 V CB 1.170 32.953 31.823 -0.066 0.000 0.980 182 V HN 0.133 nan 8.190 nan 0.000 0.481 183 P HA 0.171 nan 4.420 nan 0.000 0.263 183 P C -0.831 176.424 177.300 -0.075 0.000 1.195 183 P CA 0.360 63.435 63.100 -0.040 0.000 0.762 183 P CB 0.262 31.953 31.700 -0.014 0.000 0.799 184 L N 3.235 124.399 121.223 -0.099 0.000 2.362 184 L HA 0.602 4.941 4.340 -0.002 0.000 0.271 184 L C -0.434 176.361 176.870 -0.125 0.000 1.002 184 L CA -1.121 53.621 54.840 -0.163 0.000 0.818 184 L CB 2.201 44.081 42.059 -0.298 0.000 1.298 184 L HN 0.034 nan 8.230 nan 0.000 0.420 185 V N 3.407 123.228 119.914 -0.154 0.000 2.487 185 V HA 0.447 4.566 4.120 -0.002 0.000 0.298 185 V C -0.312 175.683 176.094 -0.164 0.000 1.028 185 V CA -0.392 61.786 62.300 -0.204 0.000 0.860 185 V CB 1.994 33.582 31.823 -0.392 0.000 0.991 185 V HN 0.772 nan 8.190 nan 0.000 0.427 186 M N 6.122 125.663 119.600 -0.098 0.000 2.043 186 M HA 0.511 4.990 4.480 -0.002 0.000 0.322 186 M C -1.003 175.289 176.300 -0.013 0.000 0.962 186 M CA -0.561 54.742 55.300 0.005 0.000 0.927 186 M CB 1.180 33.868 32.600 0.147 0.000 1.466 186 M HN 0.495 nan 8.290 nan 0.000 0.412 187 M N 4.381 123.970 119.600 -0.020 0.000 2.725 187 M HA 0.290 4.769 4.480 -0.002 0.000 0.322 187 M C 0.494 176.823 176.300 0.048 0.000 1.393 187 M CA -0.042 55.258 55.300 0.001 0.000 1.452 187 M CB -0.617 31.979 32.600 -0.007 0.000 1.242 187 M HN 0.761 nan 8.290 nan 0.000 0.487 188 G N 1.806 110.642 108.800 0.060 0.000 2.557 188 G HA2 0.496 4.455 3.960 -0.002 0.000 0.292 188 G HA3 0.496 4.455 3.960 -0.002 0.000 0.292 188 G C 0.953 175.874 174.900 0.036 0.000 1.237 188 G CA -0.735 44.396 45.100 0.052 0.000 0.978 188 G HN 0.714 nan 8.290 nan 0.000 0.498 189 L N -0.500 120.729 121.223 0.009 0.000 2.131 189 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 189 L C 2.452 179.303 176.870 -0.031 0.000 1.092 189 L CA 1.432 56.288 54.840 0.026 0.000 0.759 189 L CB -0.443 41.617 42.059 0.001 0.000 0.903 189 L HN 0.562 nan 8.230 nan 0.000 0.435 190 D N 0.255 120.570 120.400 -0.142 0.000 2.149 190 D HA -0.248 4.391 4.640 -0.002 0.000 0.198 190 D C 2.095 178.356 176.300 -0.064 0.000 0.990 190 D CA 1.169 55.038 54.000 -0.218 0.000 0.839 190 D CB -0.077 40.359 40.800 -0.606 0.000 0.948 190 D HN 0.258 nan 8.370 nan 0.000 0.460 191 L N 0.320 121.538 121.223 -0.008 0.000 2.084 191 L HA -0.066 4.273 4.340 -0.002 0.000 0.202 191 L C 2.323 179.176 176.870 -0.029 0.000 1.074 191 L CA 1.503 56.346 54.840 0.005 0.000 0.757 191 L CB -0.605 41.467 42.059 0.021 0.000 0.918 191 L HN 0.157 nan 8.230 nan 0.000 0.444 192 T N -3.464 111.087 114.554 -0.006 0.000 2.951 192 T HA -0.089 4.260 4.350 -0.002 0.000 0.268 192 T C 1.672 176.319 174.700 -0.089 0.000 1.073 192 T CA 1.054 63.128 62.100 -0.043 0.000 1.134 192 T CB -0.598 68.350 68.868 0.133 0.000 0.884 192 T HN 0.259 nan 8.240 nan 0.000 0.479 193 N N 1.842 120.543 118.700 0.001 0.000 2.443 193 N HA -0.035 4.704 4.740 -0.002 0.000 0.184 193 N C 1.851 177.355 175.510 -0.010 0.000 1.037 193 N CA 0.778 53.830 53.050 0.004 0.000 0.896 193 N CB -0.300 38.206 38.487 0.032 0.000 0.959 193 N HN 0.667 nan 8.380 nan 0.000 0.442 194 Q N -0.635 119.152 119.800 -0.021 0.000 2.378 194 Q HA 0.008 4.347 4.340 -0.002 0.000 0.205 194 Q C 0.419 176.431 176.000 0.021 0.000 0.954 194 Q CA 0.787 56.592 55.803 0.003 0.000 0.901 194 Q CB 0.097 28.833 28.738 -0.003 0.000 0.981 194 Q HN 0.328 nan 8.270 nan 0.000 0.483 195 T N -0.964 113.569 114.554 -0.035 0.000 3.855 195 T HA 0.327 4.676 4.350 -0.002 0.000 0.306 195 T C 0.178 175.042 174.700 0.272 0.000 1.575 195 T CA -0.725 61.388 62.100 0.021 0.000 1.214 195 T CB -0.415 68.271 68.868 -0.304 0.000 1.262 195 T HN 0.048 nan 8.240 nan 0.000 0.883 196 V N 0.757 120.844 119.914 0.290 0.000 2.415 196 V HA 0.349 4.468 4.120 -0.002 0.000 0.267 196 V C 0.767 177.036 176.094 0.291 0.000 1.042 196 V CA -1.561 60.878 62.300 0.232 0.000 1.000 196 V CB -0.643 31.255 31.823 0.125 0.000 1.015 196 V HN 0.812 nan 8.190 nan 0.000 0.478 197 C N 7.847 127.268 119.300 0.202 0.000 2.555 197 C HA 0.639 5.098 4.460 -0.002 0.000 0.385 197 C C 1.129 176.071 174.990 -0.080 0.000 1.296 197 C CA 0.506 59.494 59.018 -0.051 0.000 1.757 197 C CB -1.029 26.716 27.740 0.009 0.000 2.445 197 C HN 1.178 nan 8.230 nan 0.000 0.571 198 T N 4.760 119.223 114.554 -0.152 0.000 2.943 198 T HA 0.450 4.798 4.350 -0.002 0.000 0.284 198 T C -1.697 172.941 174.700 -0.103 0.000 1.015 198 T CA -1.523 60.520 62.100 -0.095 0.000 1.042 198 T CB 1.345 70.170 68.868 -0.071 0.000 1.055 198 T HN 0.343 nan 8.240 nan 0.000 0.500 199 P HA -0.234 nan 4.420 nan 0.000 0.220 199 P C 0.986 178.245 177.300 -0.069 0.000 1.155 199 P CA 1.831 64.899 63.100 -0.054 0.000 0.880 199 P CB -0.139 31.536 31.700 -0.042 0.000 0.790 200 D N -1.623 118.726 120.400 -0.086 0.000 2.183 200 D HA -0.101 4.537 4.640 -0.002 0.000 0.203 200 D C 1.672 177.879 176.300 -0.154 0.000 0.969 200 D CA 0.642 54.584 54.000 -0.097 0.000 0.842 200 D CB -1.258 39.495 40.800 -0.078 0.000 0.957 200 D HN 0.016 nan 8.370 nan 0.000 0.484 201 V N 0.767 120.534 119.914 -0.245 0.000 2.358 201 V HA -0.196 3.922 4.120 -0.002 0.000 0.246 201 V C 2.523 178.469 176.094 -0.248 0.000 1.047 201 V CA 1.294 63.352 62.300 -0.403 0.000 1.035 201 V CB -0.466 30.862 31.823 -0.826 0.000 0.658 201 V HN 0.261 nan 8.190 nan 0.000 0.452 202 I N 0.583 121.100 120.570 -0.089 0.000 2.208 202 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 202 I C 2.653 178.759 176.117 -0.019 0.000 1.097 202 I CA 1.603 62.937 61.300 0.058 0.000 1.363 202 I CB -0.631 37.414 38.000 0.074 0.000 1.051 202 I HN 0.289 nan 8.210 nan 0.000 0.413 203 A N 0.712 123.501 122.820 -0.052 0.000 1.972 203 A HA -0.232 4.086 4.320 -0.002 0.000 0.219 203 A C 2.456 179.996 177.584 -0.074 0.000 1.169 203 A CA 1.623 53.630 52.037 -0.051 0.000 0.635 203 A CB -0.653 18.319 19.000 -0.048 0.000 0.810 203 A HN 0.385 nan 8.150 nan 0.000 0.446 204 R N -1.058 119.375 120.500 -0.112 0.000 2.081 204 R HA -0.140 4.199 4.340 -0.002 0.000 0.235 204 R C 1.824 178.039 176.300 -0.143 0.000 1.131 204 R CA 1.941 57.967 56.100 -0.124 0.000 0.960 204 R CB -0.260 29.947 30.300 -0.154 0.000 0.856 204 R HN 0.410 nan 8.270 nan 0.000 0.436 205 M N 0.478 119.955 119.600 -0.204 0.000 2.236 205 M HA -0.037 4.442 4.480 -0.002 0.000 0.266 205 M C 1.789 178.020 176.300 -0.115 0.000 1.070 205 M CA 1.418 56.571 55.300 -0.245 0.000 1.137 205 M CB -0.802 31.481 32.600 -0.528 0.000 1.378 205 M HN 0.178 nan 8.290 nan 0.000 0.426 206 E N 0.279 120.443 120.200 -0.061 0.000 2.085 206 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 206 E C 2.214 178.795 176.600 -0.030 0.000 0.994 206 E CA 1.061 57.447 56.400 -0.024 0.000 0.801 206 E CB -0.109 29.586 29.700 -0.009 0.000 0.743 206 E HN 0.468 nan 8.360 nan 0.000 0.453 207 R N 0.213 120.688 120.500 -0.041 0.000 2.115 207 R HA -0.046 4.293 4.340 -0.002 0.000 0.230 207 R C 2.316 178.597 176.300 -0.033 0.000 1.111 207 R CA 0.875 56.954 56.100 -0.034 0.000 0.976 207 R CB -0.185 30.093 30.300 -0.036 0.000 0.870 207 R HN 0.107 nan 8.270 nan 0.000 0.445 208 A N 0.875 123.668 122.820 -0.046 0.000 1.902 208 A HA 0.092 4.411 4.320 -0.002 0.000 0.217 208 A C 1.323 178.895 177.584 -0.020 0.000 1.181 208 A CA 1.487 53.501 52.037 -0.038 0.000 0.623 208 A CB -0.723 18.242 19.000 -0.057 0.000 0.818 208 A HN 0.490 nan 8.150 nan 0.000 0.443 209 G N -2.297 106.491 108.800 -0.020 0.000 2.553 209 G HA2 0.346 4.305 3.960 -0.002 0.000 0.242 209 G HA3 0.346 4.305 3.960 -0.002 0.000 0.242 209 G C 1.167 176.073 174.900 0.010 0.000 1.277 209 G CA 0.438 45.535 45.100 -0.005 0.000 0.910 209 G HN 2.573 nan 8.290 nan 0.000 0.576 210 G N -1.774 107.036 108.800 0.016 0.000 2.855 210 G HA2 0.189 4.148 3.960 -0.002 0.000 0.352 210 G HA3 0.189 4.148 3.960 -0.002 0.000 0.352 210 G C -0.909 174.004 174.900 0.021 0.000 1.415 210 G CA 0.592 45.712 45.100 0.034 0.000 0.871 210 G HN 1.186 nan 8.290 nan 0.000 0.543 211 P HA -0.032 nan 4.420 nan 0.000 0.215 211 P C 2.236 179.486 177.300 -0.083 0.000 1.153 211 P CA 3.075 66.163 63.100 -0.019 0.000 0.853 211 P CB -0.105 31.598 31.700 0.004 0.000 0.788 212 A N -0.371 122.369 122.820 -0.133 0.000 1.930 212 A HA -0.008 4.311 4.320 -0.002 0.000 0.217 212 A C 2.473 180.045 177.584 -0.021 0.000 1.175 212 A CA 1.883 53.801 52.037 -0.197 0.000 0.627 212 A CB -1.794 17.052 19.000 -0.257 0.000 0.815 212 A HN 0.269 nan 8.150 nan 0.000 0.443 213 G N -0.364 108.437 108.800 0.002 0.000 2.421 213 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.216 213 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.216 213 G C 1.424 176.357 174.900 0.054 0.000 1.171 213 G CA 1.008 46.117 45.100 0.015 0.000 0.775 213 G HN 0.621 nan 8.290 nan 0.000 0.543 214 E N -0.345 119.868 120.200 0.021 0.000 2.058 214 E HA -0.130 4.219 4.350 -0.002 0.000 0.194 214 E C 2.396 179.004 176.600 0.014 0.000 0.997 214 E CA 0.895 57.301 56.400 0.010 0.000 0.801 214 E CB -0.198 29.490 29.700 -0.020 0.000 0.746 214 E HN 0.326 nan 8.360 nan 0.000 0.450 215 L N 0.264 121.489 121.223 0.003 0.000 2.017 215 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 215 L C 2.122 179.031 176.870 0.065 0.000 1.073 215 L CA 1.577 56.416 54.840 -0.001 0.000 0.745 215 L CB -0.468 41.583 42.059 -0.014 0.000 0.894 215 L HN 0.109 nan 8.230 nan 0.000 0.432 216 F N -0.742 119.193 119.950 -0.025 0.000 2.095 216 F HA -0.293 4.233 4.527 -0.002 0.000 0.298 216 F C 2.826 178.631 175.800 0.008 0.000 1.104 216 F CA 1.928 59.932 58.000 0.007 0.000 1.232 216 F CB -0.455 38.546 39.000 0.001 0.000 0.987 216 F HN 0.237 nan 8.300 nan 0.000 0.475 217 S N 0.026 115.900 115.700 0.290 0.000 2.353 217 S HA -0.241 4.228 4.470 -0.002 0.000 0.222 217 S C 1.866 176.500 174.600 0.057 0.000 1.035 217 S CA 1.950 60.250 58.200 0.166 0.000 1.025 217 S CB -0.676 62.590 63.200 0.109 0.000 0.902 217 S HN 0.478 nan 8.310 nan 0.000 0.440 218 D N 0.971 121.388 120.400 0.028 0.000 2.123 218 D HA -0.062 4.577 4.640 -0.002 0.000 0.196 218 D C 1.900 178.222 176.300 0.036 0.000 0.992 218 D CA 1.228 55.231 54.000 0.005 0.000 0.833 218 D CB -0.378 40.385 40.800 -0.061 0.000 0.954 218 D HN 0.467 nan 8.370 nan 0.000 0.455 219 I N 0.158 120.737 120.570 0.014 0.000 2.163 219 I HA -0.213 3.956 4.170 -0.002 0.000 0.240 219 I C 2.145 178.286 176.117 0.040 0.000 1.081 219 I CA 0.744 62.091 61.300 0.077 0.000 1.353 219 I CB -0.040 37.976 38.000 0.026 0.000 1.054 219 I HN -0.024 nan 8.210 nan 0.000 0.407 220 M N -0.097 119.424 119.600 -0.132 0.000 2.419 220 M HA -0.070 4.409 4.480 -0.002 0.000 0.264 220 M C 1.777 178.046 176.300 -0.051 0.000 1.082 220 M CA 1.123 56.325 55.300 -0.162 0.000 1.119 220 M CB -1.471 30.911 32.600 -0.363 0.000 1.398 220 M HN 0.211 nan 8.290 nan 0.000 0.453 221 N N 0.491 119.193 118.700 0.004 0.000 2.084 221 N HA -0.123 4.616 4.740 -0.002 0.000 0.190 221 N C 1.571 177.100 175.510 0.032 0.000 1.030 221 N CA 1.101 54.163 53.050 0.020 0.000 0.849 221 N CB -0.477 38.034 38.487 0.040 0.000 1.012 221 N HN 0.256 nan 8.380 nan 0.000 0.423 222 F N 1.558 121.474 119.950 -0.056 0.000 2.102 222 F HA -0.086 4.440 4.527 -0.002 0.000 0.298 222 F C 1.149 176.875 175.800 -0.122 0.000 1.105 222 F CA 0.919 58.880 58.000 -0.063 0.000 1.239 222 F CB -0.580 38.411 39.000 -0.015 0.000 0.991 222 F HN -0.128 nan 8.300 nan 0.000 0.474 237 P HA 0.382 nan 4.420 nan 0.000 0.271 237 P C 0.291 177.483 177.300 -0.180 0.000 1.216 237 P CA -0.414 62.600 63.100 -0.144 0.000 0.776 237 P CB 1.433 32.894 31.700 -0.399 0.000 0.881 238 V N 1.404 121.282 119.914 -0.060 0.000 2.394 238 V HA 0.347 4.466 4.120 -0.002 0.000 0.282 238 V C 0.460 176.452 176.094 -0.170 0.000 1.031 238 V CA 0.085 62.398 62.300 0.021 0.000 0.881 238 V CB 0.779 32.802 31.823 0.333 0.000 0.982 238 V HN 0.541 nan 8.190 nan 0.000 0.451 239 H N 2.435 121.562 119.070 0.096 0.000 2.348 239 H HA 0.114 4.669 4.556 -0.002 0.000 0.313 239 H C 1.211 176.575 175.328 0.060 0.000 1.051 239 H CA 1.327 57.405 56.048 0.051 0.000 1.420 239 H CB 0.078 29.876 29.762 0.060 0.000 1.484 239 H HN 0.693 nan 8.280 nan 0.000 0.609 240 D N 1.610 122.154 120.400 0.240 0.000 2.149 240 D HA -0.089 4.550 4.640 -0.002 0.000 0.198 240 D C 2.135 178.540 176.300 0.176 0.000 0.990 240 D CA 1.150 55.258 54.000 0.180 0.000 0.839 240 D CB -0.401 40.499 40.800 0.166 0.000 0.948 240 D HN 0.310 nan 8.370 nan 0.000 0.460 241 A N 0.659 123.613 122.820 0.223 0.000 2.076 241 A HA -0.177 4.142 4.320 -0.002 0.000 0.220 241 A C 2.285 180.072 177.584 0.338 0.000 1.160 241 A CA 2.293 54.512 52.037 0.303 0.000 0.653 241 A CB -1.041 18.213 19.000 0.423 0.000 0.801 241 A HN 0.411 nan 8.150 nan 0.000 0.455 242 T N -3.072 111.562 114.554 0.133 0.000 2.833 242 T HA -0.213 4.136 4.350 -0.002 0.000 0.269 242 T C 1.788 176.588 174.700 0.167 0.000 1.054 242 T CA 1.587 63.681 62.100 -0.010 0.000 1.135 242 T CB -1.254 67.492 68.868 -0.203 0.000 0.869 242 T HN 0.437 nan 8.240 nan 0.000 0.466 243 C N 1.238 120.630 119.300 0.153 0.000 2.425 243 C HA 0.086 4.545 4.460 -0.002 0.000 0.277 243 C C 2.726 177.853 174.990 0.228 0.000 1.280 243 C CA -0.027 59.091 59.018 0.166 0.000 1.744 243 C CB -1.203 26.605 27.740 0.113 0.000 1.989 243 C HN 0.530 nan 8.230 nan 0.000 0.491 244 I N 1.570 122.265 120.570 0.208 0.000 2.286 244 I HA -0.039 4.129 4.170 -0.002 0.000 0.245 244 I C 2.757 178.982 176.117 0.181 0.000 1.104 244 I CA 1.942 63.346 61.300 0.173 0.000 1.397 244 I CB -2.163 35.920 38.000 0.138 0.000 1.072 244 I HN 0.369 nan 8.210 nan 0.000 0.417 245 G N 0.397 109.357 108.800 0.267 0.000 2.476 245 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.218 245 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.218 245 G C 1.812 177.017 174.900 0.508 0.000 1.164 245 G CA 1.061 46.361 45.100 0.334 0.000 0.768 245 G HN 0.387 nan 8.290 nan 0.000 0.560 246 Y N 0.953 121.445 120.300 0.321 0.000 2.165 246 Y HA -0.051 4.498 4.550 -0.002 0.000 0.286 246 Y C 2.545 178.527 175.900 0.136 0.000 1.155 246 Y CA 1.519 59.743 58.100 0.206 0.000 1.164 246 Y CB -0.138 38.392 38.460 0.116 0.000 0.978 246 Y HN 0.134 nan 8.280 nan 0.000 0.513 247 L N -0.771 120.566 121.223 0.191 0.000 2.240 247 L HA -0.148 4.191 4.340 -0.002 0.000 0.211 247 L C 2.203 179.081 176.870 0.013 0.000 1.106 247 L CA 0.768 55.657 54.840 0.082 0.000 0.793 247 L CB -0.313 41.829 42.059 0.139 0.000 0.927 247 L HN 0.263 nan 8.230 nan 0.000 0.446 248 I N -0.596 119.991 120.570 0.028 0.000 2.233 248 I HA -0.168 4.001 4.170 -0.002 0.000 0.243 248 I C 0.806 176.948 176.117 0.041 0.000 1.093 248 I CA 1.000 62.283 61.300 -0.028 0.000 1.380 248 I CB 0.095 37.956 38.000 -0.231 0.000 1.067 248 I HN 0.247 nan 8.210 nan 0.000 0.413 249 N N -0.023 118.748 118.700 0.119 0.000 2.664 249 N HA 0.152 4.891 4.740 -0.002 0.000 0.268 249 N C -2.182 173.177 175.510 -0.253 0.000 1.222 249 N CA -1.627 51.422 53.050 -0.002 0.000 0.805 249 N CB 1.361 39.931 38.487 0.138 0.000 1.399 249 N HN -0.190 nan 8.380 nan 0.000 0.547 250 P HA -0.052 nan 4.420 nan 0.000 0.222 250 P C 0.307 177.340 177.300 -0.445 0.000 1.147 250 P CA 0.889 63.566 63.100 -0.706 0.000 0.790 250 P CB 0.577 31.824 31.700 -0.755 0.000 0.780 251 D N 0.130 120.290 120.400 -0.400 0.000 2.263 251 D HA -0.077 4.562 4.640 -0.002 0.000 0.208 251 D C 2.199 178.175 176.300 -0.540 0.000 0.971 251 D CA 1.321 55.103 54.000 -0.365 0.000 0.867 251 D CB -0.959 39.669 40.800 -0.287 0.000 0.929 251 D HN 0.239 nan 8.370 nan 0.000 0.492 252 G N -0.265 107.933 108.800 -1.005 0.000 2.598 252 G HA2 0.030 3.989 3.960 -0.002 0.000 0.215 252 G HA3 0.030 3.989 3.960 -0.002 0.000 0.215 252 G C 0.679 175.162 174.900 -0.697 0.000 1.131 252 G CA 0.029 44.211 45.100 -1.531 0.000 0.785 252 G HN 0.222 nan 8.290 nan 0.000 0.539 253 I N 0.093 120.435 120.570 -0.380 0.000 2.447 253 I HA 0.260 4.429 4.170 -0.002 0.000 0.287 253 I C -0.297 175.815 176.117 -0.008 0.000 1.023 253 I CA -0.817 60.445 61.300 -0.063 0.000 1.083 253 I CB 2.406 40.500 38.000 0.156 0.000 1.245 253 I HN -0.165 nan 8.210 nan 0.000 0.434 254 K N 5.631 126.027 120.400 -0.006 0.000 2.297 254 K HA 0.437 4.756 4.320 -0.002 0.000 0.286 254 K C -0.253 176.369 176.600 0.037 0.000 1.053 254 K CA -0.180 56.112 56.287 0.009 0.000 0.940 254 K CB 0.875 33.373 32.500 -0.004 0.000 1.019 254 K HN 0.730 nan 8.250 nan 0.000 0.475 255 T N 0.748 115.329 114.554 0.045 0.000 2.942 255 T HA 0.310 4.659 4.350 -0.002 0.000 0.289 255 T C -0.750 173.952 174.700 0.003 0.000 1.044 255 T CA -0.884 61.233 62.100 0.028 0.000 1.023 255 T CB 1.697 70.588 68.868 0.038 0.000 1.123 255 T HN 0.649 nan 8.240 nan 0.000 0.512 256 Q N 0.252 120.039 119.800 -0.020 0.000 2.323 256 Q HA 0.306 4.645 4.340 -0.002 0.000 0.271 256 Q C -1.130 174.852 176.000 -0.030 0.000 1.048 256 Q CA -0.542 55.239 55.803 -0.037 0.000 0.792 256 Q CB 1.922 30.612 28.738 -0.081 0.000 1.280 256 Q HN 0.755 nan 8.270 nan 0.000 0.441 257 E N 3.717 123.909 120.200 -0.013 0.000 2.344 257 E HA 0.246 4.595 4.350 -0.002 0.000 0.270 257 E C -0.606 175.997 176.600 0.004 0.000 1.021 257 E CA 0.492 56.894 56.400 0.003 0.000 0.887 257 E CB 0.879 30.587 29.700 0.014 0.000 0.997 257 E HN 0.472 nan 8.360 nan 0.000 0.429 258 M N 2.289 121.902 119.600 0.022 0.000 2.531 258 M HA 0.194 4.673 4.480 -0.002 0.000 0.286 258 M C -1.193 175.166 176.300 0.098 0.000 1.232 258 M CA -1.058 54.264 55.300 0.037 0.000 0.877 258 M CB 1.964 34.554 32.600 -0.016 0.000 1.726 258 M HN 0.485 nan 8.290 nan 0.000 0.463 259 Y N 2.227 122.534 120.300 0.012 0.000 2.436 259 Y HA 0.500 5.049 4.550 -0.001 0.000 0.343 259 Y C -1.264 174.655 175.900 0.033 0.000 1.008 259 Y CA -0.304 57.813 58.100 0.029 0.000 1.241 259 Y CB 0.510 38.980 38.460 0.017 0.000 1.153 259 Y HN 0.369 nan 8.280 nan 0.000 0.521 260 V N 7.136 126.751 119.914 -0.497 0.000 2.459 260 V HA 0.359 4.478 4.120 -0.002 0.000 0.295 260 V C -0.543 175.168 176.094 -0.638 0.000 1.029 260 V CA -1.003 61.037 62.300 -0.433 0.000 0.874 260 V CB 1.624 33.371 31.823 -0.127 0.000 0.985 260 V HN 0.778 nan 8.190 nan 0.000 0.438 261 E N 3.287 123.160 120.200 -0.545 0.000 2.222 261 E HA 0.630 4.978 4.350 -0.002 0.000 0.267 261 E C -1.640 174.768 176.600 -0.321 0.000 0.884 261 E CA -0.619 55.555 56.400 -0.377 0.000 0.764 261 E CB 2.309 31.860 29.700 -0.249 0.000 1.169 261 E HN 0.441 nan 8.360 nan 0.000 0.413 262 V N 3.763 123.514 119.914 -0.271 0.000 2.432 262 V HA 0.112 4.231 4.120 -0.002 0.000 0.275 262 V C -0.120 175.901 176.094 -0.122 0.000 1.043 262 V CA -0.527 61.619 62.300 -0.256 0.000 0.925 262 V CB 1.316 32.992 31.823 -0.246 0.000 0.985 262 V HN 0.706 nan 8.190 nan 0.000 0.466 263 D N 3.823 124.166 120.400 -0.095 0.000 2.336 263 D HA 0.166 4.805 4.640 -0.002 0.000 0.249 263 D C 0.679 176.996 176.300 0.028 0.000 1.213 263 D CA -0.168 53.825 54.000 -0.012 0.000 0.870 263 D CB 1.741 42.549 40.800 0.013 0.000 1.076 263 D HN 0.420 nan 8.370 nan 0.000 0.483 264 V N 1.114 121.075 119.914 0.078 0.000 3.444 264 V HA 0.289 4.408 4.120 -0.002 0.000 0.308 264 V C 0.401 176.678 176.094 0.304 0.000 1.371 264 V CA -0.641 61.776 62.300 0.195 0.000 1.141 264 V CB -1.130 30.768 31.823 0.125 0.000 1.037 264 V HN 0.291 nan 8.190 nan 0.000 0.433 265 N N 2.942 121.765 118.700 0.205 0.000 2.468 265 N HA 0.225 4.964 4.740 -0.002 0.000 0.265 265 N C 0.476 176.034 175.510 0.081 0.000 1.199 265 N CA 0.423 53.539 53.050 0.110 0.000 0.928 265 N CB 0.650 39.182 38.487 0.075 0.000 1.059 265 N HN 0.659 nan 8.380 nan 0.000 0.467 266 S N 1.655 117.258 115.700 -0.160 0.000 2.552 266 S HA 0.489 4.958 4.470 -0.002 0.000 0.289 266 S C 0.849 175.398 174.600 -0.085 0.000 1.304 266 S CA -0.037 57.970 58.200 -0.322 0.000 1.063 266 S CB 0.812 63.829 63.200 -0.306 0.000 0.848 266 S HN 0.876 nan 8.310 nan 0.000 0.499 267 G N 2.410 111.195 108.800 -0.024 0.000 2.298 267 G HA2 0.108 4.067 3.960 -0.002 0.000 0.309 267 G HA3 0.108 4.067 3.960 -0.002 0.000 0.309 267 G C -2.586 172.381 174.900 0.110 0.000 1.279 267 G CA -0.314 44.811 45.100 0.041 0.000 1.042 267 G HN 0.564 nan 8.290 nan 0.000 0.480 268 P HA 0.184 nan 4.420 nan 0.000 0.237 268 P C 0.905 178.263 177.300 0.096 0.000 1.178 268 P CA 1.251 64.400 63.100 0.083 0.000 0.766 268 P CB 0.005 31.732 31.700 0.046 0.000 0.876 269 C N -2.131 117.244 119.300 0.124 0.000 2.976 269 C HA 0.259 4.718 4.460 -0.002 0.000 0.274 269 C C 0.477 175.578 174.990 0.186 0.000 1.487 269 C CA -0.830 58.257 59.018 0.115 0.000 1.789 269 C CB -2.103 25.677 27.740 0.066 0.000 2.771 269 C HN 0.140 nan 8.230 nan 0.000 0.551 270 Y N 2.011 122.381 120.300 0.118 0.000 2.729 270 Y HA 0.368 4.916 4.550 -0.002 0.000 0.331 270 Y C 1.329 177.363 175.900 0.222 0.000 1.208 270 Y CA 1.645 59.830 58.100 0.142 0.000 1.521 270 Y CB -0.051 38.512 38.460 0.172 0.000 1.233 270 Y HN 0.606 nan 8.280 nan 0.000 0.539 271 G N 4.599 113.279 108.800 -0.200 0.000 2.143 271 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.248 271 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.248 271 G C 0.422 175.275 174.900 -0.079 0.000 0.991 271 G CA 0.136 45.111 45.100 -0.208 0.000 0.689 271 G HN 0.824 nan 8.290 nan 0.000 0.522 272 R N 1.121 121.592 120.500 -0.047 0.000 2.438 272 R HA 0.462 4.800 4.340 -0.002 0.000 0.287 272 R C 0.832 177.043 176.300 -0.147 0.000 1.077 272 R CA 0.494 56.554 56.100 -0.067 0.000 1.034 272 R CB 0.287 30.570 30.300 -0.028 0.000 0.993 272 R HN 0.307 nan 8.270 nan 0.000 0.459 273 T N 1.188 115.635 114.554 -0.179 0.000 2.747 273 T HA 0.248 4.597 4.350 -0.002 0.000 0.301 273 T C 0.032 174.628 174.700 -0.173 0.000 0.952 273 T CA -0.864 61.067 62.100 -0.282 0.000 0.983 273 T CB 0.987 69.656 68.868 -0.333 0.000 0.930 273 T HN 0.213 nan 8.240 nan 0.000 0.494 274 V N 4.197 124.003 119.914 -0.180 0.000 2.372 274 V HA 0.204 4.323 4.120 -0.002 0.000 0.261 274 V C 0.378 176.401 176.094 -0.119 0.000 1.055 274 V CA -0.815 61.422 62.300 -0.104 0.000 0.930 274 V CB -0.287 31.491 31.823 -0.076 0.000 1.031 274 V HN 1.062 nan 8.190 nan 0.000 0.479 275 C N 3.987 123.258 119.300 -0.048 0.000 2.264 275 C HA 0.306 4.765 4.460 -0.002 0.000 0.324 275 C C 0.650 175.630 174.990 -0.017 0.000 1.267 275 C CA -0.886 58.106 59.018 -0.044 0.000 1.618 275 C CB 0.514 28.259 27.740 0.007 0.000 2.278 275 C HN 0.813 nan 8.230 nan 0.000 0.499 276 D N 2.023 122.426 120.400 0.005 0.000 2.545 276 D HA 0.004 4.643 4.640 -0.002 0.000 0.227 276 D C 1.327 177.630 176.300 0.004 0.000 1.150 276 D CA 0.282 54.311 54.000 0.048 0.000 1.046 276 D CB 0.117 41.008 40.800 0.152 0.000 1.098 276 D HN 0.757 nan 8.370 nan 0.000 0.502 277 E N 1.987 122.161 120.200 -0.044 0.000 2.085 277 E HA -0.169 4.180 4.350 -0.002 0.000 0.194 277 E C 1.202 177.768 176.600 -0.056 0.000 0.994 277 E CA 1.009 57.348 56.400 -0.102 0.000 0.801 277 E CB 0.162 29.775 29.700 -0.146 0.000 0.743 277 E HN 0.496 nan 8.360 nan 0.000 0.453 278 L N -0.631 120.579 121.223 -0.022 0.000 2.607 278 L HA 0.297 4.636 4.340 -0.002 0.000 0.228 278 L C 1.302 178.171 176.870 -0.000 0.000 1.123 278 L CA 0.222 55.055 54.840 -0.012 0.000 0.890 278 L CB 0.351 42.408 42.059 -0.004 0.000 1.103 278 L HN 0.400 nan 8.230 nan 0.000 0.468 279 G N 0.841 109.648 108.800 0.012 0.000 2.198 279 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.260 279 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.260 279 G C 0.910 175.818 174.900 0.014 0.000 1.025 279 G CA 0.548 45.660 45.100 0.020 0.000 0.769 279 G HN 0.305 nan 8.290 nan 0.000 0.507 280 V N -2.266 117.660 119.914 0.019 0.000 2.626 280 V HA 0.124 4.243 4.120 -0.002 0.000 0.252 280 V C 2.470 178.568 176.094 0.007 0.000 1.067 280 V CA 2.026 64.334 62.300 0.012 0.000 1.081 280 V CB -0.425 31.407 31.823 0.016 0.000 0.686 280 V HN 0.430 nan 8.190 nan 0.000 0.468 281 L N 1.366 122.598 121.223 0.015 0.000 2.478 281 L HA 0.331 4.670 4.340 -0.002 0.000 0.223 281 L C 1.996 178.827 176.870 -0.066 0.000 1.140 281 L CA 0.816 55.647 54.840 -0.015 0.000 0.842 281 L CB -1.014 41.050 42.059 0.008 0.000 0.953 281 L HN 0.615 nan 8.230 nan 0.000 0.452 282 G N 1.085 109.854 108.800 -0.052 0.000 2.249 282 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.273 282 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.273 282 G C 0.163 174.996 174.900 -0.113 0.000 1.036 282 G CA 0.252 45.314 45.100 -0.063 0.000 0.824 282 G HN 0.369 nan 8.290 nan 0.000 0.504 283 K N 0.197 120.489 120.400 -0.180 0.000 2.156 283 K HA 0.459 4.778 4.320 -0.002 0.000 0.254 283 K C -2.305 174.200 176.600 -0.157 0.000 0.950 283 K CA -1.877 54.227 56.287 -0.306 0.000 0.849 283 K CB 1.523 33.525 32.500 -0.830 0.000 1.100 283 K HN -0.015 nan 8.250 nan 0.000 0.434 284 P HA -0.001 nan 4.420 nan 0.000 0.268 284 P C -0.858 176.495 177.300 0.089 0.000 1.205 284 P CA -0.157 62.940 63.100 -0.005 0.000 0.771 284 P CB 0.525 32.224 31.700 -0.002 0.000 0.858 285 A N 3.014 125.892 122.820 0.097 0.000 2.520 285 A HA 0.095 4.414 4.320 -0.002 0.000 0.235 285 A C 1.001 178.666 177.584 0.135 0.000 1.065 285 A CA 0.153 52.271 52.037 0.134 0.000 0.764 285 A CB -0.234 18.810 19.000 0.074 0.000 1.002 285 A HN 0.741 nan 8.150 nan 0.000 0.502 286 N N -0.600 118.188 118.700 0.146 0.000 2.143 286 N HA 0.141 4.880 4.740 -0.002 0.000 0.222 286 N C -0.509 175.029 175.510 0.047 0.000 1.264 286 N CA 0.360 53.472 53.050 0.104 0.000 0.897 286 N CB 0.630 39.205 38.487 0.148 0.000 1.092 286 N HN 0.358 nan 8.380 nan 0.000 0.516 287 T N 0.230 114.816 114.554 0.053 0.000 2.952 287 T HA 0.357 4.706 4.350 -0.002 0.000 0.305 287 T C -1.073 173.638 174.700 0.018 0.000 1.064 287 T CA -0.754 61.364 62.100 0.031 0.000 1.008 287 T CB 2.353 71.291 68.868 0.117 0.000 1.078 287 T HN -0.047 nan 8.240 nan 0.000 0.459 288 K N 2.164 122.556 120.400 -0.013 0.000 2.267 288 K HA 0.520 4.839 4.320 -0.002 0.000 0.282 288 K C -0.600 175.978 176.600 -0.036 0.000 1.078 288 K CA -0.549 55.726 56.287 -0.020 0.000 0.903 288 K CB 0.944 33.432 32.500 -0.020 0.000 1.111 288 K HN 0.279 nan 8.250 nan 0.000 0.475 289 V N 2.690 122.596 119.914 -0.013 0.000 2.432 289 V HA 0.206 4.325 4.120 -0.002 0.000 0.275 289 V C 0.860 176.965 176.094 0.019 0.000 1.043 289 V CA -0.819 61.489 62.300 0.014 0.000 0.925 289 V CB 1.409 33.241 31.823 0.014 0.000 0.985 289 V HN 0.902 nan 8.190 nan 0.000 0.466 290 G N 4.321 113.144 108.800 0.037 0.000 2.313 290 G HA2 0.331 4.290 3.960 -0.002 0.000 0.250 290 G HA3 0.331 4.290 3.960 -0.002 0.000 0.250 290 G C 0.555 175.536 174.900 0.134 0.000 1.281 290 G CA -0.203 44.927 45.100 0.049 0.000 0.917 290 G HN 0.525 nan 8.290 nan 0.000 0.501 291 I N 1.117 121.748 120.570 0.102 0.000 3.345 291 I HA 0.168 4.337 4.170 -0.002 0.000 0.258 291 I C 1.459 177.637 176.117 0.102 0.000 1.134 291 I CA 1.123 62.506 61.300 0.138 0.000 1.457 291 I CB -0.578 37.461 38.000 0.065 0.000 1.425 291 I HN 0.576 nan 8.210 nan 0.000 0.461 292 T N -0.305 114.284 114.554 0.057 0.000 2.900 292 T HA 0.718 5.067 4.350 -0.002 0.000 0.303 292 T C -0.867 173.845 174.700 0.022 0.000 1.142 292 T CA -0.543 61.580 62.100 0.038 0.000 1.007 292 T CB 2.779 71.667 68.868 0.034 0.000 1.156 292 T HN 0.071 nan 8.240 nan 0.000 0.490 293 I N 1.265 121.846 120.570 0.019 0.000 2.545 293 I HA 0.427 4.596 4.170 -0.002 0.000 0.292 293 I C -1.179 174.981 176.117 0.072 0.000 1.040 293 I CA -0.728 60.592 61.300 0.033 0.000 1.068 293 I CB 1.860 39.847 38.000 -0.022 0.000 1.251 293 I HN 0.782 nan 8.210 nan 0.000 0.424 294 D N 5.154 125.631 120.400 0.128 0.000 2.359 294 D HA 0.048 4.687 4.640 -0.002 0.000 0.250 294 D C 1.205 177.679 176.300 0.290 0.000 1.264 294 D CA 0.074 54.185 54.000 0.186 0.000 0.911 294 D CB 1.158 42.050 40.800 0.153 0.000 1.056 294 D HN 0.698 nan 8.370 nan 0.000 0.499 295 T N 0.537 115.193 114.554 0.170 0.000 2.951 295 T HA -0.123 4.226 4.350 -0.002 0.000 0.268 295 T C 1.195 175.981 174.700 0.143 0.000 1.073 295 T CA 0.549 62.695 62.100 0.078 0.000 1.134 295 T CB 0.120 69.078 68.868 0.151 0.000 0.884 295 T HN 0.150 nan 8.240 nan 0.000 0.479 296 D N 0.661 121.206 120.400 0.242 0.000 2.097 296 D HA -0.061 4.578 4.640 -0.002 0.000 0.195 296 D C 1.427 177.857 176.300 0.216 0.000 0.989 296 D CA 1.059 55.208 54.000 0.248 0.000 0.827 296 D CB -0.621 40.301 40.800 0.203 0.000 0.966 296 D HN 0.650 nan 8.370 nan 0.000 0.456 297 W N 0.893 122.232 121.300 0.065 0.000 2.335 297 W HA -0.258 4.401 4.660 -0.002 0.000 0.311 297 W C 2.075 178.613 176.519 0.032 0.000 1.213 297 W CA 1.198 58.571 57.345 0.046 0.000 1.274 297 W CB -0.853 28.631 29.460 0.038 0.000 1.148 297 W HN -0.048 nan 8.180 nan 0.000 0.498 298 F N -0.067 119.585 119.950 -0.496 0.000 2.095 298 F HA -0.145 4.381 4.527 -0.002 0.000 0.298 298 F C 1.842 177.232 175.800 -0.684 0.000 1.104 298 F CA 2.384 59.789 58.000 -0.992 0.000 1.232 298 F CB -1.126 37.381 39.000 -0.822 0.000 0.987 298 F HN -0.065 nan 8.300 nan 0.000 0.475 299 W N 0.039 121.208 121.300 -0.218 0.000 2.402 299 W HA -0.000 4.659 4.660 -0.001 0.000 0.286 299 W C 2.659 178.993 176.519 -0.309 0.000 1.221 299 W CA 0.713 57.896 57.345 -0.269 0.000 1.257 299 W CB -1.133 28.281 29.460 -0.076 0.000 1.120 299 W HN 0.116 nan 8.180 nan 0.000 0.551 300 G N 0.716 109.479 108.800 -0.061 0.000 2.440 300 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.218 300 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.218 300 G C 1.390 176.174 174.900 -0.194 0.000 1.154 300 G CA 1.082 46.125 45.100 -0.094 0.000 0.767 300 G HN 0.121 nan 8.290 nan 0.000 0.552 301 L N 0.659 121.642 121.223 -0.400 0.000 2.017 301 L HA -0.002 4.337 4.340 -0.002 0.000 0.208 301 L C 3.087 179.750 176.870 -0.345 0.000 1.073 301 L CA 1.203 55.789 54.840 -0.424 0.000 0.745 301 L CB -0.604 40.995 42.059 -0.766 0.000 0.894 301 L HN 0.104 nan 8.230 nan 0.000 0.432 302 V N -0.280 119.344 119.914 -0.483 0.000 2.324 302 V HA -0.365 3.754 4.120 -0.002 0.000 0.250 302 V C 2.565 178.543 176.094 -0.193 0.000 1.060 302 V CA 2.164 64.270 62.300 -0.323 0.000 1.042 302 V CB -0.700 30.961 31.823 -0.271 0.000 0.650 302 V HN 0.605 nan 8.190 nan 0.000 0.450 303 E N -0.106 119.990 120.200 -0.174 0.000 2.072 303 E HA -0.271 4.078 4.350 -0.002 0.000 0.191 303 E C 2.261 178.819 176.600 -0.069 0.000 0.985 303 E CA 1.401 57.723 56.400 -0.130 0.000 0.801 303 E CB -0.112 29.524 29.700 -0.107 0.000 0.750 303 E HN 0.710 nan 8.360 nan 0.000 0.452 304 E N -0.324 119.842 120.200 -0.057 0.000 2.070 304 E HA -0.231 4.118 4.350 -0.002 0.000 0.197 304 E C 2.043 178.652 176.600 0.015 0.000 1.004 304 E CA 1.689 58.080 56.400 -0.014 0.000 0.805 304 E CB -0.056 29.655 29.700 0.019 0.000 0.744 304 E HN 0.395 nan 8.360 nan 0.000 0.451 305 C N -0.439 118.888 119.300 0.045 0.000 2.446 305 C HA -0.057 4.402 4.460 -0.002 0.000 0.277 305 C C 2.645 177.745 174.990 0.183 0.000 1.275 305 C CA 0.205 59.292 59.018 0.114 0.000 1.727 305 C CB -0.700 27.119 27.740 0.132 0.000 2.010 305 C HN 0.318 nan 8.230 nan 0.000 0.486 306 V N 1.097 121.076 119.914 0.108 0.000 2.287 306 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 306 V C 2.575 178.752 176.094 0.138 0.000 1.053 306 V CA 1.938 64.308 62.300 0.116 0.000 1.027 306 V CB -0.615 31.183 31.823 -0.042 0.000 0.646 306 V HN 0.517 nan 8.190 nan 0.000 0.447 307 R N 0.011 120.544 120.500 0.053 0.000 2.189 307 R HA -0.063 4.276 4.340 -0.002 0.000 0.223 307 R C 2.310 178.623 176.300 0.021 0.000 1.092 307 R CA 1.029 57.146 56.100 0.029 0.000 0.989 307 R CB -0.632 29.663 30.300 -0.007 0.000 0.876 307 R HN 0.599 nan 8.270 nan 0.000 0.457 308 G N -0.394 108.407 108.800 0.003 0.000 2.509 308 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.218 308 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.218 308 G C 0.781 175.569 174.900 -0.187 0.000 1.124 308 G CA 0.436 45.464 45.100 -0.120 0.000 0.776 308 G HN 0.330 nan 8.290 nan 0.000 0.547 309 Y N 0.257 120.554 120.300 -0.006 0.000 2.500 309 Y HA 0.355 4.904 4.550 -0.002 0.000 0.270 309 Y C 1.293 177.192 175.900 -0.001 0.000 1.134 309 Y CA -0.799 57.303 58.100 0.003 0.000 1.293 309 Y CB 0.209 38.678 38.460 0.015 0.000 1.063 309 Y HN 0.014 nan 8.280 nan 0.000 0.534 310 I N 1.450 122.087 120.570 0.111 0.000 2.618 310 I HA 0.121 4.289 4.170 -0.002 0.000 0.284 310 I C 0.670 176.806 176.117 0.032 0.000 1.146 310 I CA 0.125 61.462 61.300 0.061 0.000 1.425 310 I CB 0.037 38.058 38.000 0.034 0.000 1.383 310 I HN 0.093 nan 8.210 nan 0.000 0.562 311 K N 0.000 120.419 120.400 0.031 0.000 2.780 311 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 311 K CA 0.000 56.297 56.287 0.016 0.000 0.838 311 K CB 0.000 32.513 32.500 0.022 0.000 1.064 311 K HN 0.000 nan 8.250 nan 0.000 0.543