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 1e3e_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTQGKVIKCK AAIAWKTGSP LCIEEIEVSP PKACEVRIQV IATCVCPTDI DATA SEQUENCE NATDPKKKAL FPVVLGHECA GIVESVGPGV TNFKPGDKVI PFFAPQCKRC DATA SEQUENCE KLCLSPLTNL CGKLRNFKYP TIDQELMEDR TSRFTCKGRS IYHFMGVSSF DATA SEQUENCE SQYTVVSEAN LARVDDEANL ERVCLIGCGF SSGYGAAINT AKVTPGSTCA DATA SEQUENCE VFGLGCVGLS AIIGCKIAGA SRIIAIDING EKFPKAKALG ATDCLNPREL DATA SEQUENCE DKPVQDVITE LTAGGVDYSL DCAGTAQTLK AAVDCTVLGW GSCTVVGAKV DATA SEQUENCE DEMTIPTVDV ILGRSINGTF FGGWKSVDSV PNLVSDYKNK KFDLDLLVTH DATA SEQUENCE ALPFESINDA IDLMKEGKSI RTILTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.809 174.900 -0.152 0.000 0.946 1 G CA 0.000 44.970 45.100 -0.216 0.000 0.502 2 T N 2.400 116.897 114.554 -0.094 0.000 2.874 2 T HA 0.477 4.828 4.350 0.000 0.000 0.281 2 T C 0.274 174.937 174.700 -0.062 0.000 0.994 2 T CA -0.317 61.746 62.100 -0.061 0.000 1.015 2 T CB 1.328 70.172 68.868 -0.039 0.000 1.028 2 T HN 0.288 nan 8.240 nan 0.000 0.523 3 Q N 0.140 119.915 119.800 -0.041 0.000 2.354 3 Q HA 0.256 4.596 4.340 0.000 0.000 0.310 3 Q C 1.517 177.496 176.000 -0.036 0.000 1.104 3 Q CA 0.980 56.762 55.803 -0.035 0.000 0.968 3 Q CB -0.032 28.694 28.738 -0.020 0.000 1.251 3 Q HN 1.090 nan 8.270 nan 0.000 0.411 4 G N 1.176 109.955 108.800 -0.035 0.000 2.220 4 G HA2 -0.310 3.650 3.960 0.000 0.000 0.269 4 G HA3 -0.310 3.650 3.960 0.000 0.000 0.269 4 G C -0.172 174.705 174.900 -0.037 0.000 0.977 4 G CA 0.812 45.893 45.100 -0.032 0.000 0.634 4 G HN 0.415 nan 8.290 nan 0.000 0.539 5 K N -0.142 120.229 120.400 -0.048 0.000 2.156 5 K HA 0.706 5.026 4.320 0.000 0.000 0.250 5 K C 0.391 176.952 176.600 -0.065 0.000 0.955 5 K CA -0.696 55.561 56.287 -0.051 0.000 0.855 5 K CB 2.112 34.581 32.500 -0.052 0.000 1.101 5 K HN 0.115 nan 8.250 nan 0.000 0.434 6 V N 3.529 123.411 119.914 -0.053 0.000 2.614 6 V HA 0.236 4.357 4.120 0.000 0.000 0.291 6 V C 0.414 176.464 176.094 -0.074 0.000 1.049 6 V CA -0.288 61.981 62.300 -0.053 0.000 1.038 6 V CB 0.375 32.182 31.823 -0.027 0.000 0.980 6 V HN 0.539 nan 8.190 nan 0.000 0.481 7 I N 4.886 125.398 120.570 -0.097 0.000 2.607 7 I HA 0.483 4.653 4.170 0.000 0.000 0.305 7 I C -0.085 175.996 176.117 -0.061 0.000 0.995 7 I CA -0.824 60.392 61.300 -0.139 0.000 1.148 7 I CB 1.645 39.456 38.000 -0.314 0.000 1.323 7 I HN 0.495 nan 8.210 nan 0.000 0.461 8 K N 5.165 125.538 120.400 -0.046 0.000 2.358 8 K HA 0.624 4.944 4.320 0.000 0.000 0.260 8 K C -0.998 175.620 176.600 0.030 0.000 0.956 8 K CA -0.508 55.784 56.287 0.009 0.000 0.834 8 K CB 2.181 34.689 32.500 0.014 0.000 1.102 8 K HN 0.868 nan 8.250 nan 0.000 0.431 9 C N -0.595 118.746 119.300 0.069 0.000 3.336 9 C HA 0.523 4.983 4.460 0.000 0.000 0.339 9 C C -0.599 174.456 174.990 0.108 0.000 1.468 9 C CA -1.213 57.864 59.018 0.098 0.000 1.287 9 C CB 1.033 28.865 27.740 0.154 0.000 1.682 9 C HN 0.776 nan 8.230 nan 0.000 0.451 10 K N 0.736 121.214 120.400 0.129 0.000 2.126 10 K HA 0.726 5.046 4.320 0.000 0.000 0.257 10 K C -0.006 176.723 176.600 0.216 0.000 1.007 10 K CA 0.468 56.872 56.287 0.195 0.000 0.928 10 K CB 1.397 34.066 32.500 0.281 0.000 1.013 10 K HN 1.161 nan 8.250 nan 0.000 0.473 11 A N 0.380 123.383 122.820 0.306 0.000 2.540 11 A HA 0.671 4.991 4.320 0.000 0.000 0.291 11 A C -1.971 175.818 177.584 0.340 0.000 1.083 11 A CA -0.670 51.568 52.037 0.335 0.000 0.650 11 A CB 1.237 20.286 19.000 0.081 0.000 1.292 11 A HN 0.612 nan 8.150 nan 0.000 0.435 12 A N 0.597 123.597 122.820 0.299 0.000 2.311 12 A HA 0.736 5.056 4.320 0.000 0.000 0.306 12 A C -0.746 176.823 177.584 -0.025 0.000 1.189 12 A CA -0.247 51.830 52.037 0.067 0.000 0.791 12 A CB 0.159 19.105 19.000 -0.091 0.000 1.172 12 A HN 0.751 nan 8.150 nan 0.000 0.481 13 I N 1.645 122.122 120.570 -0.155 0.000 2.562 13 I HA 0.590 4.761 4.170 0.000 0.000 0.301 13 I C 0.523 176.424 176.117 -0.361 0.000 1.003 13 I CA -0.752 60.332 61.300 -0.360 0.000 1.127 13 I CB 2.267 39.824 38.000 -0.739 0.000 1.304 13 I HN 0.669 nan 8.210 nan 0.000 0.446 14 A N 4.617 127.274 122.820 -0.270 0.000 2.322 14 A HA 0.311 4.631 4.320 0.000 0.000 0.327 14 A C -0.115 177.459 177.584 -0.018 0.000 1.394 14 A CA -0.522 51.486 52.037 -0.050 0.000 0.921 14 A CB -0.156 18.949 19.000 0.175 0.000 1.153 14 A HN 0.913 nan 8.150 nan 0.000 0.523 15 W N 2.516 123.858 121.300 0.070 0.000 2.436 15 W HA 0.079 4.740 4.660 0.000 0.000 0.284 15 W C 1.219 177.691 176.519 -0.078 0.000 1.225 15 W CA 1.336 58.708 57.345 0.044 0.000 1.271 15 W CB 0.220 29.678 29.460 -0.005 0.000 1.114 15 W HN 0.690 nan 8.180 nan 0.000 0.559 16 K N -2.172 118.125 120.400 -0.172 0.000 2.615 16 K HA 0.389 4.709 4.320 0.000 0.000 0.291 16 K C -0.332 175.659 176.600 -1.014 0.000 1.017 16 K CA -0.850 54.970 56.287 -0.777 0.000 0.882 16 K CB 1.014 33.326 32.500 -0.312 0.000 1.522 16 K HN -0.350 nan 8.250 nan 0.000 0.412 17 T N 0.018 113.865 114.554 -1.179 0.000 2.734 17 T HA 0.260 4.610 4.350 0.000 0.000 0.314 17 T C 1.095 175.667 174.700 -0.213 0.000 1.057 17 T CA 0.828 62.615 62.100 -0.522 0.000 1.047 17 T CB 0.041 68.788 68.868 -0.202 0.000 0.991 17 T HN 1.097 nan 8.240 nan 0.000 0.540 18 G N 0.955 109.708 108.800 -0.078 0.000 2.337 18 G HA2 -0.227 3.733 3.960 0.000 0.000 0.290 18 G HA3 -0.227 3.733 3.960 0.000 0.000 0.290 18 G C 0.167 175.038 174.900 -0.048 0.000 1.003 18 G CA 0.469 45.544 45.100 -0.042 0.000 0.825 18 G HN 0.797 nan 8.290 nan 0.000 0.509 19 S N 0.070 115.737 115.700 -0.055 0.000 2.632 19 S HA 0.784 5.254 4.470 0.000 0.000 0.289 19 S C -2.003 172.588 174.600 -0.016 0.000 1.115 19 S CA -0.878 57.301 58.200 -0.035 0.000 0.889 19 S CB 2.796 65.974 63.200 -0.038 0.000 1.116 19 S HN 0.347 nan 8.310 nan 0.000 0.486 20 P HA 0.397 nan 4.420 nan 0.000 0.276 20 P C -1.108 176.184 177.300 -0.014 0.000 1.252 20 P CA -0.571 62.514 63.100 -0.024 0.000 0.802 20 P CB 0.484 32.164 31.700 -0.033 0.000 1.035 21 L N 0.501 121.692 121.223 -0.053 0.000 2.371 21 L HA 0.289 4.629 4.340 0.000 0.000 0.272 21 L C 0.247 177.089 176.870 -0.046 0.000 1.124 21 L CA -0.593 54.208 54.840 -0.064 0.000 0.816 21 L CB 0.647 42.618 42.059 -0.147 0.000 1.129 21 L HN 0.364 nan 8.230 nan 0.000 0.448 22 C N 3.748 123.059 119.300 0.017 0.000 2.376 22 C HA 0.498 4.959 4.460 0.000 0.000 0.335 22 C C 0.303 175.319 174.990 0.042 0.000 1.229 22 C CA -0.872 58.192 59.018 0.078 0.000 1.867 22 C CB 0.943 28.851 27.740 0.280 0.000 2.319 22 C HN 0.432 nan 8.230 nan 0.000 0.515 23 I N 3.980 124.566 120.570 0.027 0.000 2.337 23 I HA 0.359 4.529 4.170 0.000 0.000 0.291 23 I C 0.446 176.627 176.117 0.107 0.000 1.046 23 I CA 0.554 61.880 61.300 0.042 0.000 1.324 23 I CB 0.044 38.048 38.000 0.006 0.000 1.409 23 I HN 0.685 nan 8.210 nan 0.000 0.494 24 E N 4.544 124.823 120.200 0.133 0.000 2.423 24 E HA 0.425 4.775 4.350 0.000 0.000 0.269 24 E C -0.899 175.781 176.600 0.132 0.000 0.948 24 E CA -0.804 55.686 56.400 0.149 0.000 0.802 24 E CB 2.389 32.209 29.700 0.200 0.000 1.339 24 E HN 0.463 nan 8.360 nan 0.000 0.445 25 E N 1.600 121.873 120.200 0.121 0.000 2.158 25 E HA 0.454 4.804 4.350 0.000 0.000 0.271 25 E C -0.654 176.004 176.600 0.097 0.000 0.911 25 E CA -0.342 56.120 56.400 0.103 0.000 0.767 25 E CB 0.802 30.554 29.700 0.087 0.000 1.120 25 E HN 0.447 nan 8.360 nan 0.000 0.405 26 I N 0.032 120.654 120.570 0.087 0.000 3.206 26 I HA 0.594 4.765 4.170 0.000 0.000 0.313 26 I C -0.992 175.180 176.117 0.090 0.000 1.103 26 I CA -1.177 60.175 61.300 0.087 0.000 0.985 26 I CB 2.111 40.150 38.000 0.065 0.000 1.240 26 I HN 0.277 nan 8.210 nan 0.000 0.464 27 E N 1.831 122.092 120.200 0.102 0.000 2.145 27 E HA 0.523 4.873 4.350 0.000 0.000 0.270 27 E C -1.318 175.352 176.600 0.116 0.000 0.906 27 E CA -0.647 55.802 56.400 0.082 0.000 0.761 27 E CB 2.357 32.092 29.700 0.058 0.000 1.116 27 E HN 0.415 nan 8.360 nan 0.000 0.408 28 V N 3.065 123.031 119.914 0.085 0.000 2.328 28 V HA 0.257 4.377 4.120 0.000 0.000 0.278 28 V C 0.174 176.259 176.094 -0.015 0.000 1.021 28 V CA -0.696 61.648 62.300 0.074 0.000 0.838 28 V CB 1.325 33.219 31.823 0.119 0.000 0.999 28 V HN 0.665 nan 8.190 nan 0.000 0.447 29 S N 7.099 122.776 115.700 -0.039 0.000 2.596 29 S HA 0.308 4.778 4.470 0.000 0.000 0.260 29 S C -2.027 172.535 174.600 -0.062 0.000 1.336 29 S CA -0.469 57.702 58.200 -0.049 0.000 0.993 29 S CB 0.575 63.746 63.200 -0.048 0.000 0.923 29 S HN 0.720 nan 8.310 nan 0.000 0.567 30 P HA 0.299 nan 4.420 nan 0.000 0.276 30 P C -2.756 174.512 177.300 -0.054 0.000 1.244 30 P CA -1.726 61.342 63.100 -0.054 0.000 0.801 30 P CB -0.373 31.300 31.700 -0.045 0.000 1.006 31 P HA 0.200 nan 4.420 nan 0.000 0.275 31 P C -0.237 177.038 177.300 -0.042 0.000 1.227 31 P CA 0.141 63.210 63.100 -0.052 0.000 0.781 31 P CB 1.149 32.819 31.700 -0.049 0.000 0.906 32 K N 1.169 121.542 120.400 -0.045 0.000 2.526 32 K HA 0.590 4.910 4.320 0.000 0.000 0.256 32 K C 0.306 176.890 176.600 -0.026 0.000 1.035 32 K CA -0.927 55.340 56.287 -0.034 0.000 1.011 32 K CB 0.440 32.917 32.500 -0.038 0.000 1.343 32 K HN 0.486 nan 8.250 nan 0.000 0.510 33 A N 0.021 122.830 122.820 -0.018 0.000 2.567 33 A HA 0.049 4.369 4.320 0.000 0.000 0.240 33 A C 0.448 178.027 177.584 -0.009 0.000 1.053 33 A CA 0.057 52.089 52.037 -0.009 0.000 0.755 33 A CB -0.878 18.119 19.000 -0.006 0.000 0.978 33 A HN 0.880 nan 8.150 nan 0.000 0.507 34 C N 1.015 120.317 119.300 0.004 0.000 4.432 34 C HA -0.120 4.340 4.460 0.000 0.000 0.294 34 C C 0.467 175.448 174.990 -0.014 0.000 1.398 34 C CA 1.240 60.264 59.018 0.010 0.000 1.988 34 C CB -3.007 24.739 27.740 0.010 0.000 1.251 34 C HN 0.893 nan 8.230 nan 0.000 0.791 35 E N -1.195 118.987 120.200 -0.030 0.000 2.336 35 E HA 0.775 5.126 4.350 0.000 0.000 0.267 35 E C -0.734 175.818 176.600 -0.079 0.000 0.906 35 E CA -0.787 55.574 56.400 -0.066 0.000 0.781 35 E CB 2.427 32.084 29.700 -0.072 0.000 1.261 35 E HN 0.106 nan 8.360 nan 0.000 0.436 36 V N 1.465 121.302 119.914 -0.127 0.000 2.709 36 V HA 0.415 4.536 4.120 0.000 0.000 0.308 36 V C -0.660 175.363 176.094 -0.119 0.000 1.062 36 V CA -0.809 61.402 62.300 -0.149 0.000 0.901 36 V CB 2.050 33.686 31.823 -0.311 0.000 1.003 36 V HN 0.545 nan 8.190 nan 0.000 0.425 37 R N 3.953 124.410 120.500 -0.071 0.000 2.255 37 R HA 0.731 5.072 4.340 0.000 0.000 0.326 37 R C -1.210 175.090 176.300 -0.000 0.000 0.986 37 R CA -0.355 55.730 56.100 -0.023 0.000 0.847 37 R CB 0.883 31.184 30.300 0.002 0.000 1.111 37 R HN 0.712 nan 8.270 nan 0.000 0.452 38 I N 2.716 123.282 120.570 -0.006 0.000 2.562 38 I HA 0.241 4.411 4.170 0.000 0.000 0.301 38 I C -0.166 175.900 176.117 -0.084 0.000 1.003 38 I CA -0.896 60.379 61.300 -0.041 0.000 1.127 38 I CB 2.059 39.998 38.000 -0.101 0.000 1.304 38 I HN 0.518 nan 8.210 nan 0.000 0.446 39 Q N 4.667 124.352 119.800 -0.192 0.000 2.331 39 Q HA 0.372 4.712 4.340 0.000 0.000 0.257 39 Q C -1.361 174.387 176.000 -0.420 0.000 0.957 39 Q CA -0.645 54.811 55.803 -0.577 0.000 0.923 39 Q CB 1.500 29.973 28.738 -0.442 0.000 1.212 39 Q HN 0.510 nan 8.270 nan 0.000 0.443 40 V N 6.530 126.139 119.914 -0.510 0.000 2.508 40 V HA 0.006 4.126 4.120 0.000 0.000 0.281 40 V C 1.178 177.143 176.094 -0.217 0.000 1.041 40 V CA -0.027 62.094 62.300 -0.298 0.000 1.016 40 V CB 0.749 32.419 31.823 -0.255 0.000 0.984 40 V HN 0.866 nan 8.190 nan 0.000 0.478 41 I N 3.135 123.676 120.570 -0.049 0.000 2.729 41 I HA 0.307 4.477 4.170 0.000 0.000 0.256 41 I C 1.014 177.211 176.117 0.134 0.000 1.115 41 I CA 1.018 62.337 61.300 0.033 0.000 1.446 41 I CB -0.092 37.913 38.000 0.008 0.000 1.176 41 I HN 0.695 nan 8.210 nan 0.000 0.446 42 A N -0.322 122.567 122.820 0.115 0.000 2.486 42 A HA 0.675 4.995 4.320 0.000 0.000 0.300 42 A C -0.513 177.145 177.584 0.123 0.000 1.048 42 A CA -0.258 51.846 52.037 0.111 0.000 0.696 42 A CB 2.053 21.094 19.000 0.067 0.000 1.278 42 A HN 0.088 nan 8.150 nan 0.000 0.405 43 T N -0.018 114.616 114.554 0.133 0.000 2.868 43 T HA 0.606 4.957 4.350 0.000 0.000 0.306 43 T C -1.022 173.779 174.700 0.167 0.000 1.224 43 T CA -0.237 61.965 62.100 0.171 0.000 1.012 43 T CB 0.857 69.898 68.868 0.287 0.000 1.221 43 T HN 1.076 nan 8.240 nan 0.000 0.499 44 C N 1.768 121.170 119.300 0.171 0.000 2.771 44 C HA 0.861 5.322 4.460 0.000 0.000 0.333 44 C C -0.303 174.824 174.990 0.229 0.000 1.267 44 C CA -0.724 58.385 59.018 0.151 0.000 1.721 44 C CB 1.557 29.350 27.740 0.089 0.000 2.222 44 C HN 0.754 nan 8.230 nan 0.000 0.485 45 V N 1.187 121.213 119.914 0.186 0.000 2.427 45 V HA 0.536 4.657 4.120 0.000 0.000 0.286 45 V C 0.036 176.225 176.094 0.157 0.000 1.034 45 V CA -0.311 62.132 62.300 0.238 0.000 0.893 45 V CB 1.245 33.158 31.823 0.150 0.000 0.982 45 V HN 1.059 nan 8.190 nan 0.000 0.452 46 C N 7.296 126.701 119.300 0.176 0.000 2.507 46 C HA 0.611 5.071 4.460 0.000 0.000 0.319 46 C C -0.911 174.203 174.990 0.206 0.000 1.208 46 C CA -1.841 57.279 59.018 0.171 0.000 1.619 46 C CB 1.988 29.825 27.740 0.163 0.000 2.230 46 C HN 0.782 nan 8.230 nan 0.000 0.492 47 P HA -0.116 nan 4.420 nan 0.000 0.219 47 P C 1.208 178.598 177.300 0.151 0.000 1.144 47 P CA 1.822 65.004 63.100 0.136 0.000 0.806 47 P CB -0.114 31.651 31.700 0.109 0.000 0.771 48 T N -0.417 114.258 114.554 0.203 0.000 2.904 48 T HA -0.082 4.268 4.350 0.000 0.000 0.267 48 T C 1.436 176.271 174.700 0.226 0.000 1.059 48 T CA 1.228 63.432 62.100 0.174 0.000 1.137 48 T CB -0.516 68.404 68.868 0.086 0.000 0.879 48 T HN 0.224 nan 8.240 nan 0.000 0.467 49 D N 1.280 121.845 120.400 0.275 0.000 2.097 49 D HA 0.007 4.647 4.640 0.000 0.000 0.197 49 D C 2.144 178.483 176.300 0.066 0.000 0.984 49 D CA 0.909 54.992 54.000 0.140 0.000 0.826 49 D CB -0.164 40.768 40.800 0.219 0.000 0.973 49 D HN 0.362 nan 8.370 nan 0.000 0.460 50 I N 1.446 122.083 120.570 0.110 0.000 2.286 50 I HA -0.222 3.948 4.170 0.000 0.000 0.248 50 I C 2.329 178.491 176.117 0.074 0.000 1.115 50 I CA 0.610 61.958 61.300 0.080 0.000 1.392 50 I CB -0.408 37.637 38.000 0.076 0.000 1.065 50 I HN -0.015 nan 8.210 nan 0.000 0.418 51 N N 1.637 120.389 118.700 0.087 0.000 2.192 51 N HA -0.192 4.548 4.740 0.000 0.000 0.188 51 N C 1.811 177.373 175.510 0.088 0.000 1.013 51 N CA 1.597 54.697 53.050 0.085 0.000 0.863 51 N CB 0.113 38.654 38.487 0.089 0.000 0.990 51 N HN 0.387 nan 8.380 nan 0.000 0.430 52 A N -0.102 122.764 122.820 0.076 0.000 2.067 52 A HA -0.081 4.239 4.320 0.000 0.000 0.219 52 A C 2.059 179.731 177.584 0.146 0.000 1.158 52 A CA 1.792 53.866 52.037 0.060 0.000 0.661 52 A CB -0.717 18.226 19.000 -0.095 0.000 0.801 52 A HN 0.548 nan 8.150 nan 0.000 0.452 53 T N -2.676 111.956 114.554 0.130 0.000 3.129 53 T HA 0.074 4.424 4.350 0.000 0.000 0.251 53 T C 0.272 175.038 174.700 0.110 0.000 1.117 53 T CA 0.325 62.519 62.100 0.156 0.000 1.034 53 T CB -0.263 68.657 68.868 0.088 0.000 0.968 53 T HN 0.250 nan 8.240 nan 0.000 0.526 54 D N 2.381 122.842 120.400 0.103 0.000 2.325 54 D HA 0.259 4.899 4.640 0.000 0.000 0.251 54 D C -1.720 174.630 176.300 0.082 0.000 1.196 54 D CA -2.593 51.452 54.000 0.075 0.000 0.866 54 D CB 1.841 42.681 40.800 0.067 0.000 1.101 54 D HN -0.015 nan 8.370 nan 0.000 0.476 55 P HA -0.129 nan 4.420 nan 0.000 0.218 55 P C 0.390 177.721 177.300 0.051 0.000 1.146 55 P CA 1.168 64.297 63.100 0.049 0.000 0.813 55 P CB 0.318 32.031 31.700 0.022 0.000 0.778 56 K N -1.337 119.093 120.400 0.049 0.000 2.444 56 K HA 0.077 4.397 4.320 0.000 0.000 0.193 56 K C 0.555 177.190 176.600 0.058 0.000 1.024 56 K CA 0.586 56.901 56.287 0.047 0.000 1.077 56 K CB 0.001 32.526 32.500 0.041 0.000 0.833 56 K HN 0.109 nan 8.250 nan 0.000 0.517 57 K N 0.498 120.940 120.400 0.069 0.000 2.238 57 K HA 0.283 4.603 4.320 0.000 0.000 0.239 57 K C -0.574 176.064 176.600 0.063 0.000 0.987 57 K CA -0.782 55.551 56.287 0.077 0.000 0.857 57 K CB 1.564 34.115 32.500 0.086 0.000 1.154 57 K HN -0.171 nan 8.250 nan 0.000 0.439 58 K N 0.773 121.195 120.400 0.038 0.000 2.201 58 K HA 0.548 4.869 4.320 0.000 0.000 0.278 58 K C -1.098 175.482 176.600 -0.034 0.000 1.027 58 K CA -0.218 56.047 56.287 -0.037 0.000 0.909 58 K CB 0.937 33.321 32.500 -0.193 0.000 1.062 58 K HN 0.719 nan 8.250 nan 0.000 0.465 59 A N 3.913 126.699 122.820 -0.057 0.000 2.564 59 A HA 0.561 4.882 4.320 0.000 0.000 0.291 59 A C -1.856 175.547 177.584 -0.302 0.000 1.102 59 A CA -0.895 51.037 52.037 -0.176 0.000 0.660 59 A CB 0.919 19.799 19.000 -0.199 0.000 1.283 59 A HN 0.606 nan 8.150 nan 0.000 0.430 60 L N -0.192 120.696 121.223 -0.558 0.000 2.342 60 L HA 0.838 5.178 4.340 0.000 0.000 0.271 60 L C -1.348 175.072 176.870 -0.750 0.000 1.008 60 L CA -0.423 54.089 54.840 -0.546 0.000 0.818 60 L CB 1.736 43.323 42.059 -0.786 0.000 1.296 60 L HN 0.680 nan 8.230 nan 0.000 0.427 61 F N 0.828 120.863 119.950 0.142 0.000 2.613 61 F HA 0.566 5.093 4.527 0.000 0.000 0.310 61 F C -2.186 173.803 175.800 0.316 0.000 1.085 61 F CA -1.759 56.366 58.000 0.208 0.000 0.945 61 F CB 1.601 40.676 39.000 0.125 0.000 1.298 61 F HN 0.255 nan 8.300 nan 0.000 0.455 62 P HA 0.470 nan 4.420 nan 0.000 0.277 62 P C -1.320 176.084 177.300 0.174 0.000 1.240 62 P CA -0.359 62.903 63.100 0.271 0.000 0.798 62 P CB 2.490 34.239 31.700 0.082 0.000 0.979 63 V N 2.060 121.998 119.914 0.039 0.000 3.147 63 V HA 0.358 4.479 4.120 0.000 0.000 0.306 63 V C -1.251 174.758 176.094 -0.142 0.000 1.209 63 V CA -0.884 61.411 62.300 -0.008 0.000 1.023 63 V CB 2.645 34.440 31.823 -0.047 0.000 1.059 63 V HN 0.247 nan 8.190 nan 0.000 0.435 64 V N 6.480 126.298 119.914 -0.160 0.000 2.333 64 V HA 0.435 4.555 4.120 0.000 0.000 0.274 64 V C 0.387 176.407 176.094 -0.123 0.000 1.028 64 V CA -0.214 61.954 62.300 -0.220 0.000 0.851 64 V CB 0.877 32.377 31.823 -0.537 0.000 1.000 64 V HN 0.723 nan 8.190 nan 0.000 0.456 65 L N 3.693 124.833 121.223 -0.138 0.000 2.600 65 L HA 0.846 5.186 4.340 0.000 0.000 0.221 65 L C 0.891 177.348 176.870 -0.689 0.000 1.197 65 L CA 0.020 54.616 54.840 -0.406 0.000 0.838 65 L CB 0.467 42.313 42.059 -0.355 0.000 1.474 65 L HN 0.822 nan 8.230 nan 0.000 0.514 66 G N -0.041 108.221 108.800 -0.896 0.000 3.055 66 G HA2 -0.064 3.897 3.960 0.000 0.000 0.686 66 G HA3 -0.064 3.897 3.960 0.000 0.000 0.686 66 G C -0.445 174.390 174.900 -0.108 0.000 1.087 66 G CA -0.076 44.351 45.100 -1.122 0.000 0.779 66 G HN 1.105 nan 8.290 nan 0.000 0.599 67 H N 0.107 119.121 119.070 -0.092 0.000 3.726 67 H HA 0.313 4.869 4.556 0.000 0.000 0.262 67 H C 0.069 175.458 175.328 0.101 0.000 1.181 67 H CA 0.479 56.561 56.048 0.057 0.000 1.143 67 H CB 0.667 30.505 29.762 0.127 0.000 1.627 67 H HN 0.617 nan 8.280 nan 0.000 0.750 68 E N 2.010 122.065 120.200 -0.242 0.000 2.141 68 E HA 0.517 4.868 4.350 0.000 0.000 0.259 68 E C -0.724 175.878 176.600 0.004 0.000 0.883 68 E CA -0.464 55.876 56.400 -0.100 0.000 0.744 68 E CB 0.987 30.598 29.700 -0.149 0.000 1.150 68 E HN 0.532 nan 8.360 nan 0.000 0.420 69 C N 1.707 121.028 119.300 0.036 0.000 3.284 69 C HA 0.992 5.452 4.460 0.000 0.000 0.348 69 C C -1.280 173.730 174.990 0.034 0.000 1.448 69 C CA -0.407 58.640 59.018 0.048 0.000 1.223 69 C CB 0.782 28.555 27.740 0.055 0.000 1.588 69 C HN 0.786 nan 8.230 nan 0.000 0.451 70 A N 0.009 122.845 122.820 0.028 0.000 2.574 70 A HA 1.037 5.358 4.320 0.000 0.000 0.297 70 A C -0.231 177.350 177.584 -0.005 0.000 1.062 70 A CA 0.391 52.436 52.037 0.013 0.000 0.686 70 A CB 1.228 20.244 19.000 0.027 0.000 1.285 70 A HN 2.897 nan 8.150 nan 0.000 0.403 71 G N -0.366 108.419 108.800 -0.024 0.000 2.664 71 G HA2 0.617 4.577 3.960 0.000 0.000 0.303 71 G HA3 0.617 4.577 3.960 0.000 0.000 0.303 71 G C -1.642 173.234 174.900 -0.039 0.000 1.243 71 G CA -0.404 44.667 45.100 -0.048 0.000 0.826 71 G HN 0.891 nan 8.290 nan 0.000 0.498 72 I N 0.331 120.866 120.570 -0.058 0.000 2.647 72 I HA 0.384 4.554 4.170 0.000 0.000 0.295 72 I C -0.280 175.823 176.117 -0.025 0.000 1.078 72 I CA -1.109 60.175 61.300 -0.027 0.000 1.048 72 I CB 2.462 40.451 38.000 -0.017 0.000 1.239 72 I HN 0.178 nan 8.210 nan 0.000 0.421 73 V N 5.159 125.073 119.914 -0.000 0.000 2.521 73 V HA 0.009 4.129 4.120 0.000 0.000 0.286 73 V C 1.161 177.275 176.094 0.034 0.000 1.034 73 V CA 0.281 62.584 62.300 0.005 0.000 1.045 73 V CB 0.927 32.767 31.823 0.028 0.000 0.974 73 V HN 0.872 nan 8.190 nan 0.000 0.480 74 E N 3.338 123.569 120.200 0.050 0.000 2.099 74 E HA 0.035 4.386 4.350 0.000 0.000 0.191 74 E C 0.668 177.289 176.600 0.036 0.000 0.962 74 E CA 1.088 57.533 56.400 0.075 0.000 0.826 74 E CB 0.849 30.642 29.700 0.155 0.000 0.788 74 E HN 0.834 nan 8.360 nan 0.000 0.461 75 S N -0.509 115.203 115.700 0.020 0.000 2.588 75 S HA 0.531 5.001 4.470 0.000 0.000 0.269 75 S C -0.623 173.978 174.600 0.001 0.000 1.157 75 S CA -0.436 57.769 58.200 0.008 0.000 0.824 75 S CB 1.612 64.808 63.200 -0.008 0.000 1.126 75 S HN 0.182 nan 8.310 nan 0.000 0.464 76 V N -0.822 119.098 119.914 0.010 0.000 2.914 76 V HA 1.010 5.130 4.120 0.000 0.000 0.314 76 V C 0.564 176.662 176.094 0.007 0.000 1.084 76 V CA -0.142 62.165 62.300 0.012 0.000 0.963 76 V CB 1.107 32.964 31.823 0.057 0.000 1.025 76 V HN 1.457 nan 8.190 nan 0.000 0.432 77 G N 1.576 110.377 108.800 0.001 0.000 2.651 77 G HA2 0.550 4.510 3.960 0.000 0.000 0.260 77 G HA3 0.550 4.510 3.960 0.000 0.000 0.260 77 G C -2.747 172.159 174.900 0.009 0.000 1.216 77 G CA -1.456 43.642 45.100 -0.002 0.000 0.913 77 G HN 0.741 nan 8.290 nan 0.000 0.535 78 P HA 0.215 nan 4.420 nan 0.000 0.263 78 P C 0.799 178.106 177.300 0.012 0.000 1.195 78 P CA 1.519 64.623 63.100 0.006 0.000 0.762 78 P CB 0.929 32.630 31.700 0.001 0.000 0.799 79 G N 1.513 110.322 108.800 0.016 0.000 2.159 79 G HA2 -0.199 3.761 3.960 0.000 0.000 0.256 79 G HA3 -0.199 3.761 3.960 0.000 0.000 0.256 79 G C 0.037 174.955 174.900 0.029 0.000 0.977 79 G CA -0.257 44.854 45.100 0.019 0.000 0.652 79 G HN 0.513 nan 8.290 nan 0.000 0.531 80 V N 1.260 121.198 119.914 0.041 0.000 2.465 80 V HA 0.658 4.778 4.120 0.000 0.000 0.279 80 V C 1.279 177.409 176.094 0.061 0.000 1.045 80 V CA 0.845 63.186 62.300 0.069 0.000 0.938 80 V CB 1.466 33.348 31.823 0.098 0.000 0.986 80 V HN 0.782 nan 8.190 nan 0.000 0.467 81 T N -0.871 113.710 114.554 0.046 0.000 3.041 81 T HA 0.098 4.448 4.350 0.000 0.000 0.276 81 T C 0.828 175.503 174.700 -0.042 0.000 0.948 81 T CA -0.186 61.921 62.100 0.011 0.000 0.885 81 T CB -0.020 68.846 68.868 -0.003 0.000 1.175 81 T HN 0.430 nan 8.240 nan 0.000 0.529 82 N N 0.591 119.235 118.700 -0.093 0.000 2.336 82 N HA 0.320 5.060 4.740 0.000 0.000 0.189 82 N C -1.029 174.092 175.510 -0.649 0.000 1.113 82 N CA 0.217 53.057 53.050 -0.349 0.000 0.858 82 N CB 0.195 38.416 38.487 -0.444 0.000 0.970 82 N HN 0.420 nan 8.380 nan 0.000 0.471 83 F N 0.279 120.231 119.950 0.003 0.000 2.599 83 F HA 0.416 4.944 4.527 0.000 0.000 0.311 83 F C -0.022 175.778 175.800 0.001 0.000 1.076 83 F CA -1.078 56.922 58.000 0.001 0.000 0.937 83 F CB 1.860 40.858 39.000 -0.005 0.000 1.282 83 F HN -0.223 nan 8.300 nan 0.000 0.460 84 K N 0.369 120.887 120.400 0.197 0.000 2.555 84 K HA 0.668 4.988 4.320 0.000 0.000 0.279 84 K C -3.443 173.212 176.600 0.092 0.000 0.986 84 K CA -2.249 54.103 56.287 0.108 0.000 0.880 84 K CB 1.999 34.536 32.500 0.062 0.000 1.474 84 K HN 0.102 nan 8.250 nan 0.000 0.433 85 P HA 0.026 nan 4.420 nan 0.000 0.266 85 P C 0.533 177.861 177.300 0.047 0.000 1.195 85 P CA 1.630 64.760 63.100 0.049 0.000 0.768 85 P CB 0.648 32.369 31.700 0.036 0.000 0.838 86 G N 1.871 110.697 108.800 0.044 0.000 2.279 86 G HA2 -0.180 3.780 3.960 0.000 0.000 0.223 86 G HA3 -0.180 3.780 3.960 0.000 0.000 0.223 86 G C -0.091 174.835 174.900 0.044 0.000 1.015 86 G CA -0.344 44.779 45.100 0.038 0.000 0.621 86 G HN 0.518 nan 8.290 nan 0.000 0.506 87 D N 1.817 122.255 120.400 0.064 0.000 2.414 87 D HA 0.401 5.042 4.640 0.000 0.000 0.242 87 D C 0.633 176.974 176.300 0.070 0.000 1.129 87 D CA 0.431 54.479 54.000 0.080 0.000 0.885 87 D CB 0.794 41.677 40.800 0.138 0.000 1.198 87 D HN 0.379 nan 8.370 nan 0.000 0.437 88 K N 0.833 121.271 120.400 0.064 0.000 2.234 88 K HA 0.449 4.769 4.320 0.000 0.000 0.282 88 K C -0.135 176.505 176.600 0.067 0.000 1.039 88 K CA -0.687 55.630 56.287 0.049 0.000 0.928 88 K CB 1.371 33.897 32.500 0.044 0.000 1.039 88 K HN 0.281 nan 8.250 nan 0.000 0.470 89 V N -0.067 119.870 119.914 0.037 0.000 3.160 89 V HA 0.656 4.776 4.120 0.000 0.000 0.310 89 V C -0.795 175.298 176.094 -0.002 0.000 1.181 89 V CA -1.103 61.216 62.300 0.031 0.000 1.047 89 V CB 1.882 33.689 31.823 -0.026 0.000 1.068 89 V HN 0.644 nan 8.190 nan 0.000 0.441 90 I N 2.991 123.556 120.570 -0.008 0.000 2.500 90 I HA 0.527 4.697 4.170 0.000 0.000 0.286 90 I C -2.697 173.295 176.117 -0.209 0.000 1.063 90 I CA -1.639 59.652 61.300 -0.015 0.000 1.062 90 I CB 2.981 41.049 38.000 0.113 0.000 1.223 90 I HN 0.591 nan 8.210 nan 0.000 0.435 91 P HA 0.631 nan 4.420 nan 0.000 0.284 91 P C -1.390 175.578 177.300 -0.552 0.000 1.287 91 P CA -0.338 62.365 63.100 -0.661 0.000 0.824 91 P CB 1.603 33.091 31.700 -0.354 0.000 1.180 92 F N -3.417 116.460 119.950 -0.121 0.000 2.741 92 F HA 0.382 4.910 4.527 0.000 0.000 0.311 92 F C 0.740 176.385 175.800 -0.259 0.000 1.149 92 F CA -1.179 56.664 58.000 -0.262 0.000 0.930 92 F CB -0.572 38.082 39.000 -0.577 0.000 1.312 92 F HN 0.256 nan 8.300 nan 0.000 0.450 93 F N 0.385 120.313 119.950 -0.038 0.000 2.456 93 F HA 0.595 5.123 4.527 0.000 0.000 0.298 93 F C 0.711 176.465 175.800 -0.076 0.000 1.104 93 F CA -0.005 57.938 58.000 -0.095 0.000 1.435 93 F CB -0.834 38.061 39.000 -0.175 0.000 1.078 93 F HN 0.530 nan 8.300 nan 0.000 0.546 94 A N 4.039 126.461 122.820 -0.663 0.000 2.366 94 A HA 0.483 4.803 4.320 0.000 0.000 0.322 94 A C -2.396 175.143 177.584 -0.075 0.000 1.397 94 A CA -1.714 50.130 52.037 -0.323 0.000 0.984 94 A CB -0.626 17.943 19.000 -0.719 0.000 1.149 94 A HN 0.145 nan 8.150 nan 0.000 0.540 95 P HA 0.175 nan 4.420 nan 0.000 0.274 95 P C -0.854 176.518 177.300 0.120 0.000 1.246 95 P CA -0.222 62.973 63.100 0.158 0.000 0.795 95 P CB 0.940 32.722 31.700 0.136 0.000 1.006 96 Q N 0.579 120.460 119.800 0.136 0.000 3.147 96 Q HA 0.209 4.550 4.340 0.000 0.000 0.224 96 Q C 0.776 176.838 176.000 0.104 0.000 0.901 96 Q CA -0.407 55.458 55.803 0.104 0.000 0.729 96 Q CB 0.312 29.105 28.738 0.092 0.000 1.363 96 Q HN 0.642 nan 8.270 nan 0.000 0.467 97 C N 2.036 121.387 119.300 0.084 0.000 2.448 97 C HA 0.148 4.608 4.460 0.000 0.000 0.280 97 C C 1.102 176.129 174.990 0.063 0.000 1.398 97 C CA 0.486 59.548 59.018 0.073 0.000 1.774 97 C CB -0.486 27.289 27.740 0.059 0.000 1.888 97 C HN 1.025 nan 8.230 nan 0.000 0.519 98 K N -0.970 119.465 120.400 0.059 0.000 3.529 98 K HA -0.225 4.095 4.320 0.000 0.000 0.313 98 K C 0.230 176.853 176.600 0.038 0.000 1.316 98 K CA 1.602 57.918 56.287 0.048 0.000 0.988 98 K CB -1.343 31.187 32.500 0.050 0.000 1.252 98 K HN 0.726 nan 8.250 nan 0.000 0.438 99 R N 0.296 120.818 120.500 0.037 0.000 2.816 99 R HA 0.242 4.582 4.340 0.000 0.000 0.382 99 R C -0.277 176.039 176.300 0.026 0.000 1.140 99 R CA 0.193 56.310 56.100 0.029 0.000 1.050 99 R CB 0.666 30.984 30.300 0.029 0.000 1.396 99 R HN 0.390 nan 8.270 nan 0.000 0.583 100 C N -3.037 116.278 119.300 0.025 0.000 3.288 100 C HA 0.396 4.856 4.460 0.000 0.000 0.318 100 C C 1.554 176.552 174.990 0.014 0.000 1.356 100 C CA -1.159 57.871 59.018 0.020 0.000 1.359 100 C CB 2.021 29.776 27.740 0.025 0.000 1.688 100 C HN 0.502 nan 8.230 nan 0.000 0.467 101 K N 0.240 120.644 120.400 0.008 0.000 2.044 101 K HA -0.128 4.192 4.320 0.000 0.000 0.210 101 K C 1.645 178.243 176.600 -0.005 0.000 1.049 101 K CA 2.147 58.434 56.287 -0.000 0.000 0.927 101 K CB -0.304 32.192 32.500 -0.006 0.000 0.713 101 K HN 0.782 nan 8.250 nan 0.000 0.443 102 L N 0.330 121.549 121.223 -0.007 0.000 2.056 102 L HA -0.228 4.112 4.340 0.000 0.000 0.207 102 L C 2.705 179.576 176.870 0.002 0.000 1.078 102 L CA 1.011 55.842 54.840 -0.014 0.000 0.749 102 L CB -0.416 41.629 42.059 -0.025 0.000 0.901 102 L HN 0.363 nan 8.230 nan 0.000 0.433 103 C N -0.203 119.106 119.300 0.016 0.000 2.419 103 C HA -0.098 4.362 4.460 0.000 0.000 0.281 103 C C 2.655 177.659 174.990 0.023 0.000 1.336 103 C CA 0.500 59.535 59.018 0.028 0.000 1.770 103 C CB -0.781 26.981 27.740 0.037 0.000 1.929 103 C HN 0.430 nan 8.230 nan 0.000 0.509 104 L N -0.055 121.177 121.223 0.015 0.000 2.240 104 L HA 0.018 4.359 4.340 0.000 0.000 0.211 104 L C 1.452 178.326 176.870 0.007 0.000 1.106 104 L CA 0.480 55.327 54.840 0.012 0.000 0.793 104 L CB -0.427 41.637 42.059 0.009 0.000 0.927 104 L HN 0.221 nan 8.230 nan 0.000 0.446 105 S N 0.958 116.659 115.700 0.001 0.000 2.523 105 S HA 0.187 4.658 4.470 0.000 0.000 0.275 105 S C -1.371 173.228 174.600 -0.003 0.000 1.281 105 S CA -1.344 56.853 58.200 -0.005 0.000 1.050 105 S CB 0.925 64.117 63.200 -0.014 0.000 0.937 105 S HN 0.006 nan 8.310 nan 0.000 0.492 106 P HA 0.096 nan 4.420 nan 0.000 0.245 106 P C 0.732 178.021 177.300 -0.018 0.000 1.212 106 P CA 0.351 63.447 63.100 -0.006 0.000 0.774 106 P CB 0.036 31.733 31.700 -0.005 0.000 0.999 107 L N -1.470 119.741 121.223 -0.021 0.000 2.592 107 L HA 0.205 4.545 4.340 0.000 0.000 0.227 107 L C 1.122 177.971 176.870 -0.035 0.000 1.127 107 L CA 0.436 55.257 54.840 -0.031 0.000 0.884 107 L CB -0.140 41.900 42.059 -0.031 0.000 1.065 107 L HN 0.040 nan 8.230 nan 0.000 0.457 108 T N -0.707 113.831 114.554 -0.027 0.000 2.802 108 T HA 0.205 4.556 4.350 0.000 0.000 0.311 108 T C -0.572 174.131 174.700 0.004 0.000 1.405 108 T CA -0.631 61.455 62.100 -0.024 0.000 1.016 108 T CB 1.406 70.247 68.868 -0.046 0.000 1.352 108 T HN 0.211 nan 8.240 nan 0.000 0.498 109 N N 2.554 121.274 118.700 0.034 0.000 2.197 109 N HA 0.194 4.934 4.740 0.000 0.000 0.228 109 N C 0.165 175.743 175.510 0.112 0.000 1.212 109 N CA -0.313 52.791 53.050 0.091 0.000 0.883 109 N CB -0.065 38.509 38.487 0.145 0.000 1.107 109 N HN 0.499 nan 8.380 nan 0.000 0.519 110 L N 0.379 121.612 121.223 0.016 0.000 2.475 110 L HA 0.363 4.703 4.340 0.000 0.000 0.253 110 L C 0.329 177.204 176.870 0.008 0.000 1.198 110 L CA -0.647 54.163 54.840 -0.050 0.000 0.814 110 L CB 0.839 42.784 42.059 -0.190 0.000 1.134 110 L HN 0.154 nan 8.230 nan 0.000 0.478 111 C N -0.442 118.872 119.300 0.023 0.000 2.888 111 C HA 0.556 5.016 4.460 0.000 0.000 0.308 111 C C 1.428 176.452 174.990 0.057 0.000 1.213 111 C CA -0.258 58.789 59.018 0.048 0.000 1.461 111 C CB 1.130 28.917 27.740 0.079 0.000 1.934 111 C HN 0.988 nan 8.230 nan 0.000 0.474 112 G N 2.194 111.026 108.800 0.052 0.000 2.535 112 G HA2 -0.169 3.792 3.960 0.000 0.000 0.218 112 G HA3 -0.169 3.792 3.960 0.000 0.000 0.218 112 G C 1.393 176.343 174.900 0.083 0.000 1.122 112 G CA 1.010 46.151 45.100 0.068 0.000 0.769 112 G HN 0.905 nan 8.290 nan 0.000 0.549 113 K N -0.267 120.178 120.400 0.075 0.000 2.209 113 K HA 0.056 4.376 4.320 0.000 0.000 0.204 113 K C 0.773 177.414 176.600 0.069 0.000 1.048 113 K CA 0.023 56.349 56.287 0.065 0.000 0.940 113 K CB -0.229 32.310 32.500 0.066 0.000 0.729 113 K HN 0.274 nan 8.250 nan 0.000 0.451 114 L N 1.237 122.526 121.223 0.109 0.000 2.426 114 L HA 0.099 4.440 4.340 0.000 0.000 0.271 114 L C 1.325 178.221 176.870 0.045 0.000 1.169 114 L CA -0.078 54.828 54.840 0.110 0.000 0.836 114 L CB 0.844 43.020 42.059 0.195 0.000 1.112 114 L HN 0.135 nan 8.230 nan 0.000 0.465 115 R N 0.425 120.832 120.500 -0.155 0.000 2.276 115 R HA 0.127 4.467 4.340 0.000 0.000 0.195 115 R C 0.331 176.130 176.300 -0.835 0.000 0.908 115 R CA -0.250 55.618 56.100 -0.386 0.000 1.083 115 R CB 0.231 30.408 30.300 -0.205 0.000 1.182 115 R HN 0.501 nan 8.270 nan 0.000 0.608 116 N N 0.713 119.079 118.700 -0.557 0.000 2.426 116 N HA 0.080 4.820 4.740 0.000 0.000 0.257 116 N C -0.626 174.646 175.510 -0.396 0.000 1.002 116 N CA -0.041 52.723 53.050 -0.476 0.000 0.942 116 N CB 0.794 39.183 38.487 -0.163 0.000 1.112 116 N HN -0.033 nan 8.380 nan 0.000 0.499 117 F N 1.969 121.904 119.950 -0.024 0.000 2.695 117 F HA 0.351 4.878 4.527 0.000 0.000 0.303 117 F C 1.603 177.340 175.800 -0.105 0.000 1.091 117 F CA -0.221 57.740 58.000 -0.065 0.000 1.300 117 F CB 0.390 39.348 39.000 -0.070 0.000 1.071 117 F HN 0.314 nan 8.300 nan 0.000 0.578 118 K N -0.673 119.715 120.400 -0.019 0.000 2.365 118 K HA 0.189 4.510 4.320 0.000 0.000 0.195 118 K C -0.561 175.666 176.600 -0.622 0.000 1.079 118 K CA 0.602 56.720 56.287 -0.281 0.000 0.979 118 K CB 0.347 32.708 32.500 -0.231 0.000 0.929 118 K HN 0.217 nan 8.250 nan 0.000 0.523 119 Y N 0.311 120.598 120.300 -0.021 0.000 2.513 119 Y HA 0.258 4.808 4.550 0.000 0.000 0.341 119 Y C -2.104 173.759 175.900 -0.062 0.000 1.075 119 Y CA -1.788 56.289 58.100 -0.037 0.000 1.190 119 Y CB 1.592 40.023 38.460 -0.047 0.000 1.111 119 Y HN -0.062 nan 8.280 nan 0.000 0.644 120 P HA -0.148 nan 4.420 nan 0.000 0.222 120 P C 1.801 179.050 177.300 -0.085 0.000 1.147 120 P CA 1.472 64.575 63.100 0.005 0.000 0.790 120 P CB 0.386 32.123 31.700 0.062 0.000 0.780 121 T N -0.892 113.612 114.554 -0.084 0.000 3.051 121 T HA -0.051 4.300 4.350 0.000 0.000 0.269 121 T C 1.222 175.814 174.700 -0.180 0.000 1.127 121 T CA 0.688 62.678 62.100 -0.182 0.000 1.107 121 T CB -0.781 68.049 68.868 -0.062 0.000 0.898 121 T HN 0.171 nan 8.240 nan 0.000 0.517 122 I N -2.189 118.318 120.570 -0.105 0.000 4.081 122 I HA 0.471 4.642 4.170 0.000 0.000 0.333 122 I C 0.073 176.111 176.117 -0.131 0.000 1.413 122 I CA -0.683 60.540 61.300 -0.127 0.000 1.110 122 I CB 0.200 38.126 38.000 -0.123 0.000 1.082 122 I HN -0.113 nan 8.210 nan 0.000 0.402 123 D N 1.835 122.163 120.400 -0.120 0.000 2.387 123 D HA 0.189 4.829 4.640 0.000 0.000 0.251 123 D C 0.164 176.405 176.300 -0.098 0.000 1.141 123 D CA 0.352 54.294 54.000 -0.096 0.000 0.987 123 D CB 0.806 41.562 40.800 -0.073 0.000 1.116 123 D HN 0.309 nan 8.370 nan 0.000 0.491 124 Q N -0.436 119.326 119.800 -0.063 0.000 2.468 124 Q HA -0.204 4.136 4.340 0.000 0.000 0.289 124 Q C 0.309 176.291 176.000 -0.031 0.000 1.299 124 Q CA 0.708 56.483 55.803 -0.047 0.000 0.838 124 Q CB -1.023 27.692 28.738 -0.038 0.000 1.195 124 Q HN 0.603 nan 8.270 nan 0.000 0.456 125 E N 0.109 120.302 120.200 -0.011 0.000 2.489 125 E HA 0.090 4.440 4.350 0.000 0.000 0.193 125 E C 0.312 177.027 176.600 0.192 0.000 1.057 125 E CA 0.444 56.889 56.400 0.075 0.000 0.866 125 E CB 0.419 30.093 29.700 -0.045 0.000 0.916 125 E HN 0.568 nan 8.360 nan 0.000 0.500 126 L N 0.043 121.293 121.223 0.044 0.000 2.502 126 L HA 0.367 4.707 4.340 0.000 0.000 0.253 126 L C -0.007 176.752 176.870 -0.183 0.000 1.070 126 L CA -1.265 53.551 54.840 -0.040 0.000 0.871 126 L CB 1.633 43.726 42.059 0.057 0.000 1.487 126 L HN -0.133 nan 8.230 nan 0.000 0.408 127 M N 0.217 119.670 119.600 -0.245 0.000 2.114 127 M HA 0.166 4.646 4.480 0.000 0.000 0.293 127 M C 1.311 177.548 176.300 -0.106 0.000 1.201 127 M CA 0.062 55.238 55.300 -0.206 0.000 1.107 127 M CB 0.299 32.772 32.600 -0.212 0.000 1.405 127 M HN 0.541 nan 8.290 nan 0.000 0.486 128 E N 1.322 121.472 120.200 -0.083 0.000 2.070 128 E HA -0.226 4.124 4.350 0.000 0.000 0.197 128 E C 0.969 177.547 176.600 -0.038 0.000 1.004 128 E CA 1.944 58.315 56.400 -0.049 0.000 0.805 128 E CB -0.476 29.201 29.700 -0.038 0.000 0.744 128 E HN 0.692 nan 8.360 nan 0.000 0.451 129 D N -0.354 120.021 120.400 -0.041 0.000 2.371 129 D HA -0.062 4.578 4.640 0.000 0.000 0.234 129 D C 0.425 176.711 176.300 -0.024 0.000 1.049 129 D CA 0.127 54.110 54.000 -0.029 0.000 0.907 129 D CB -0.103 40.679 40.800 -0.029 0.000 0.891 129 D HN -0.114 nan 8.370 nan 0.000 0.531 130 R N -0.967 119.516 120.500 -0.028 0.000 3.656 130 R HA -0.142 4.198 4.340 0.000 0.000 0.297 130 R C -0.718 175.579 176.300 -0.004 0.000 1.166 130 R CA 1.120 57.214 56.100 -0.011 0.000 0.799 130 R CB -2.772 27.529 30.300 0.000 0.000 1.285 130 R HN 0.584 nan 8.270 nan 0.000 0.477 131 T N -4.902 109.639 114.554 -0.023 0.000 2.907 131 T HA 0.751 5.101 4.350 0.000 0.000 0.290 131 T C -0.150 174.540 174.700 -0.015 0.000 1.066 131 T CA -0.111 61.981 62.100 -0.013 0.000 1.012 131 T CB 2.198 71.055 68.868 -0.019 0.000 1.184 131 T HN 0.142 nan 8.240 nan 0.000 0.522 132 S N -0.766 114.949 115.700 0.025 0.000 2.593 132 S HA 0.476 4.946 4.470 0.000 0.000 0.297 132 S C 0.648 175.275 174.600 0.046 0.000 1.112 132 S CA -0.942 57.323 58.200 0.109 0.000 1.043 132 S CB 0.891 64.182 63.200 0.152 0.000 1.054 132 S HN 0.662 nan 8.310 nan 0.000 0.516 133 R N 1.625 122.143 120.500 0.031 0.000 2.362 133 R HA 0.214 4.554 4.340 0.000 0.000 0.227 133 R C -0.858 175.282 176.300 -0.267 0.000 0.905 133 R CA 0.203 56.191 56.100 -0.185 0.000 1.067 133 R CB -0.268 29.854 30.300 -0.297 0.000 1.078 133 R HN 0.477 nan 8.270 nan 0.000 0.516 134 F N 0.320 120.278 119.950 0.013 0.000 2.450 134 F HA 0.433 4.960 4.527 0.000 0.000 0.332 134 F C 0.492 176.278 175.800 -0.025 0.000 1.093 134 F CA -0.584 57.386 58.000 -0.050 0.000 1.003 134 F CB 1.897 40.809 39.000 -0.148 0.000 1.151 134 F HN -0.338 nan 8.300 nan 0.000 0.474 135 T N 1.633 116.309 114.554 0.204 0.000 2.993 135 T HA 0.473 4.824 4.350 0.000 0.000 0.312 135 T C -1.780 172.990 174.700 0.116 0.000 1.115 135 T CA -0.662 61.512 62.100 0.123 0.000 1.027 135 T CB 1.566 70.486 68.868 0.088 0.000 1.116 135 T HN 0.802 nan 8.240 nan 0.000 0.464 136 C N 4.022 123.398 119.300 0.126 0.000 2.716 136 C HA 0.561 5.021 4.460 0.000 0.000 0.366 136 C C -0.298 174.814 174.990 0.203 0.000 1.073 136 C CA -0.620 58.495 59.018 0.163 0.000 1.260 136 C CB -0.371 27.476 27.740 0.178 0.000 1.755 136 C HN 1.075 nan 8.230 nan 0.000 0.475 137 K N 4.441 124.930 120.400 0.148 0.000 3.077 137 K HA -0.204 4.116 4.320 0.000 0.000 0.264 137 K C 1.181 177.835 176.600 0.090 0.000 1.008 137 K CA 1.176 57.527 56.287 0.107 0.000 0.740 137 K CB -1.506 31.055 32.500 0.103 0.000 1.273 137 K HN 1.931 nan 8.250 nan 0.000 0.477 138 G N -0.199 108.650 108.800 0.081 0.000 2.458 138 G HA2 -0.398 3.562 3.960 0.000 0.000 0.237 138 G HA3 -0.398 3.562 3.960 0.000 0.000 0.237 138 G C 0.189 175.134 174.900 0.074 0.000 1.113 138 G CA 0.579 45.717 45.100 0.064 0.000 0.655 138 G HN 0.392 nan 8.290 nan 0.000 0.513 139 R N 1.042 121.607 120.500 0.108 0.000 2.594 139 R HA 0.517 4.857 4.340 0.000 0.000 0.272 139 R C 0.277 176.632 176.300 0.093 0.000 1.074 139 R CA 0.399 56.566 56.100 0.112 0.000 1.105 139 R CB 1.102 31.512 30.300 0.184 0.000 1.008 139 R HN 0.238 nan 8.270 nan 0.000 0.472 140 S N 2.495 118.221 115.700 0.043 0.000 2.537 140 S HA 0.345 4.816 4.470 0.000 0.000 0.275 140 S C -0.063 174.517 174.600 -0.033 0.000 1.272 140 S CA -0.734 57.472 58.200 0.010 0.000 1.050 140 S CB 0.397 63.578 63.200 -0.031 0.000 0.961 140 S HN 0.310 nan 8.310 nan 0.000 0.496 141 I N 4.295 124.869 120.570 0.007 0.000 2.441 141 I HA 0.329 4.499 4.170 0.000 0.000 0.295 141 I C -0.340 175.812 176.117 0.059 0.000 0.994 141 I CA -0.799 60.490 61.300 -0.019 0.000 1.144 141 I CB 0.732 38.698 38.000 -0.057 0.000 1.314 141 I HN 0.591 nan 8.210 nan 0.000 0.445 142 Y N 4.199 124.557 120.300 0.097 0.000 2.357 142 Y HA 0.158 4.708 4.550 0.000 0.000 0.340 142 Y C 1.194 177.211 175.900 0.196 0.000 1.260 142 Y CA 0.453 58.646 58.100 0.156 0.000 1.425 142 Y CB 0.348 38.855 38.460 0.078 0.000 1.326 142 Y HN 0.404 nan 8.280 nan 0.000 0.580 143 H N 0.986 120.303 119.070 0.412 0.000 2.517 143 H HA 0.263 4.819 4.556 0.000 0.000 0.346 143 H C -1.336 174.170 175.328 0.297 0.000 1.222 143 H CA -0.582 55.685 56.048 0.365 0.000 1.314 143 H CB 1.503 31.418 29.762 0.254 0.000 1.609 143 H HN 0.471 nan 8.280 nan 0.000 0.571 144 F N 1.514 121.572 119.950 0.180 0.000 2.499 144 F HA 0.194 4.721 4.527 0.000 0.000 0.333 144 F C 0.198 176.013 175.800 0.025 0.000 1.138 144 F CA -0.777 57.243 58.000 0.034 0.000 0.945 144 F CB 0.510 39.487 39.000 -0.038 0.000 1.181 144 F HN 0.640 nan 8.300 nan 0.000 0.435 145 M N 5.252 124.546 119.600 -0.510 0.000 2.253 145 M HA -0.258 4.223 4.480 0.000 0.000 0.199 145 M C 1.186 177.420 176.300 -0.110 0.000 0.342 145 M CA 1.320 56.361 55.300 -0.432 0.000 0.417 145 M CB -1.725 30.407 32.600 -0.780 0.000 1.338 145 M HN 1.134 nan 8.290 nan 0.000 0.920 146 G N -2.051 106.737 108.800 -0.019 0.000 2.175 146 G HA2 -0.281 3.679 3.960 0.000 0.000 0.265 146 G HA3 -0.281 3.679 3.960 0.000 0.000 0.265 146 G C 0.344 175.278 174.900 0.056 0.000 0.979 146 G CA 0.571 45.685 45.100 0.023 0.000 0.663 146 G HN 0.541 nan 8.290 nan 0.000 0.533 147 V N -1.066 118.914 119.914 0.110 0.000 3.134 147 V HA 0.417 4.538 4.120 0.000 0.000 0.222 147 V C 1.661 177.862 176.094 0.178 0.000 1.247 147 V CA 1.159 63.528 62.300 0.115 0.000 1.281 147 V CB -0.076 31.818 31.823 0.118 0.000 1.169 147 V HN 1.016 nan 8.190 nan 0.000 0.512 148 S N 1.796 117.615 115.700 0.198 0.000 3.578 148 S HA -0.135 4.335 4.470 0.000 0.000 0.449 148 S C 1.080 175.724 174.600 0.074 0.000 0.853 148 S CA 0.645 58.934 58.200 0.147 0.000 1.348 148 S CB -0.971 62.393 63.200 0.273 0.000 0.907 148 S HN 0.949 nan 8.310 nan 0.000 0.627 149 S N -0.439 115.241 115.700 -0.034 0.000 2.575 149 S HA 0.205 4.675 4.470 0.000 0.000 0.215 149 S C 0.418 175.152 174.600 0.224 0.000 0.966 149 S CA -0.180 58.042 58.200 0.036 0.000 0.911 149 S CB -0.111 63.103 63.200 0.024 0.000 0.780 149 S HN 0.451 nan 8.310 nan 0.000 0.514 150 F N 3.198 123.237 119.950 0.148 0.000 2.833 150 F HA 0.606 5.133 4.527 0.000 0.000 0.327 150 F C 0.822 176.724 175.800 0.169 0.000 1.184 150 F CA -1.332 56.823 58.000 0.257 0.000 1.328 150 F CB -1.074 38.077 39.000 0.252 0.000 1.440 150 F HN 0.221 nan 8.300 nan 0.000 0.569 151 S N -0.622 115.190 115.700 0.187 0.000 2.535 151 S HA 0.196 4.667 4.470 0.000 0.000 0.272 151 S C 0.588 174.942 174.600 -0.409 0.000 1.149 151 S CA -0.528 57.651 58.200 -0.036 0.000 0.888 151 S CB 1.524 64.696 63.200 -0.046 0.000 1.110 151 S HN 0.358 nan 8.310 nan 0.000 0.463 152 Q N 1.166 120.548 119.800 -0.696 0.000 2.170 152 Q HA -0.011 4.329 4.340 0.000 0.000 0.203 152 Q C -0.820 174.662 176.000 -0.863 0.000 0.976 152 Q CA 1.461 56.552 55.803 -1.188 0.000 0.858 152 Q CB 0.106 28.372 28.738 -0.787 0.000 0.907 152 Q HN 0.687 nan 8.270 nan 0.000 0.433 153 Y N -1.471 118.682 120.300 -0.245 0.000 2.406 153 Y HA 0.389 4.940 4.550 0.000 0.000 0.340 153 Y C -0.152 175.762 175.900 0.024 0.000 0.975 153 Y CA -0.676 57.357 58.100 -0.112 0.000 1.056 153 Y CB 2.328 40.742 38.460 -0.077 0.000 1.210 153 Y HN -0.282 nan 8.280 nan 0.000 0.448 154 T N 1.769 116.411 114.554 0.145 0.000 2.865 154 T HA 0.811 5.161 4.350 0.000 0.000 0.294 154 T C -1.863 172.875 174.700 0.063 0.000 1.119 154 T CA -0.573 61.637 62.100 0.183 0.000 1.007 154 T CB 1.270 70.252 68.868 0.192 0.000 1.225 154 T HN 0.320 nan 8.240 nan 0.000 0.515 155 V N 3.114 123.039 119.914 0.017 0.000 2.531 155 V HA 0.733 4.853 4.120 0.000 0.000 0.301 155 V C -0.102 175.968 176.094 -0.041 0.000 1.034 155 V CA -0.641 61.634 62.300 -0.041 0.000 0.865 155 V CB 1.303 33.073 31.823 -0.089 0.000 0.995 155 V HN 0.875 nan 8.190 nan 0.000 0.424 156 V N 1.567 121.426 119.914 -0.091 0.000 3.074 156 V HA 0.819 4.940 4.120 0.000 0.000 0.314 156 V C 0.036 176.048 176.094 -0.136 0.000 1.117 156 V CA -0.721 61.511 62.300 -0.112 0.000 1.014 156 V CB 2.086 33.823 31.823 -0.142 0.000 1.057 156 V HN 0.785 nan 8.190 nan 0.000 0.438 157 S N 0.136 115.766 115.700 -0.118 0.000 2.580 157 S HA 0.230 4.700 4.470 0.000 0.000 0.274 157 S C 0.915 175.458 174.600 -0.095 0.000 1.329 157 S CA 0.237 58.384 58.200 -0.089 0.000 1.036 157 S CB 0.758 63.924 63.200 -0.057 0.000 0.919 157 S HN 0.916 nan 8.310 nan 0.000 0.515 158 E N 2.605 122.777 120.200 -0.047 0.000 2.209 158 E HA -0.153 4.197 4.350 0.000 0.000 0.196 158 E C 1.830 178.470 176.600 0.067 0.000 0.993 158 E CA 1.172 57.579 56.400 0.013 0.000 0.819 158 E CB -0.184 29.586 29.700 0.117 0.000 0.745 158 E HN 0.769 nan 8.360 nan 0.000 0.477 159 A N 0.777 123.629 122.820 0.054 0.000 2.206 159 A HA -0.034 4.286 4.320 0.000 0.000 0.211 159 A C 0.929 178.587 177.584 0.122 0.000 1.158 159 A CA 0.548 52.645 52.037 0.100 0.000 0.761 159 A CB -0.029 19.021 19.000 0.083 0.000 0.801 159 A HN 0.089 nan 8.150 nan 0.000 0.473 160 N N -0.254 118.444 118.700 -0.004 0.000 2.389 160 N HA 0.402 5.142 4.740 0.000 0.000 0.260 160 N C -0.964 174.150 175.510 -0.660 0.000 1.191 160 N CA -0.122 52.850 53.050 -0.130 0.000 0.885 160 N CB 0.875 39.291 38.487 -0.118 0.000 1.162 160 N HN 0.404 nan 8.380 nan 0.000 0.512 161 L N -3.598 117.309 121.223 -0.527 0.000 2.775 161 L HA 0.974 5.315 4.340 0.000 0.000 0.263 161 L C -1.465 175.393 176.870 -0.021 0.000 1.017 161 L CA -2.018 52.412 54.840 -0.683 0.000 0.891 161 L CB 0.732 42.476 42.059 -0.525 0.000 1.482 161 L HN -0.181 nan 8.230 nan 0.000 0.410 162 A N 0.567 123.447 122.820 0.101 0.000 2.475 162 A HA 0.874 5.194 4.320 0.000 0.000 0.301 162 A C -0.878 176.888 177.584 0.304 0.000 1.059 162 A CA -0.736 51.506 52.037 0.341 0.000 0.710 162 A CB 1.804 21.037 19.000 0.388 0.000 1.288 162 A HN 0.952 nan 8.150 nan 0.000 0.408 163 R N 0.872 121.570 120.500 0.331 0.000 2.441 163 R HA 0.593 4.933 4.340 0.000 0.000 0.284 163 R C -0.242 176.141 176.300 0.138 0.000 1.070 163 R CA -0.055 56.187 56.100 0.237 0.000 1.047 163 R CB 0.807 31.200 30.300 0.154 0.000 1.016 163 R HN 0.963 nan 8.270 nan 0.000 0.477 164 V N -0.205 119.774 119.914 0.109 0.000 3.164 164 V HA 0.362 4.482 4.120 0.000 0.000 0.313 164 V C -0.198 175.931 176.094 0.059 0.000 1.188 164 V CA -1.137 61.212 62.300 0.081 0.000 1.058 164 V CB 1.491 33.365 31.823 0.084 0.000 1.110 164 V HN 0.843 nan 8.190 nan 0.000 0.453 165 D N 0.917 121.345 120.400 0.047 0.000 2.583 165 D HA -0.079 4.561 4.640 0.000 0.000 0.232 165 D C 0.574 176.893 176.300 0.032 0.000 1.128 165 D CA 0.551 54.570 54.000 0.032 0.000 0.859 165 D CB 1.139 41.954 40.800 0.025 0.000 1.169 165 D HN 0.677 nan 8.370 nan 0.000 0.481 166 D N 3.035 123.449 120.400 0.024 0.000 2.263 166 D HA -0.142 4.499 4.640 0.000 0.000 0.208 166 D C 0.565 176.876 176.300 0.018 0.000 0.971 166 D CA 1.016 55.030 54.000 0.022 0.000 0.867 166 D CB 0.255 41.064 40.800 0.016 0.000 0.929 166 D HN 0.638 nan 8.370 nan 0.000 0.492 167 E N 0.097 120.305 120.200 0.013 0.000 2.496 167 E HA 0.332 4.682 4.350 0.000 0.000 0.200 167 E C -0.010 176.599 176.600 0.014 0.000 1.016 167 E CA -0.365 56.039 56.400 0.008 0.000 0.962 167 E CB 0.912 30.609 29.700 -0.005 0.000 1.071 167 E HN 0.053 nan 8.360 nan 0.000 0.457 168 A N 1.918 124.756 122.820 0.031 0.000 2.388 168 A HA 0.131 4.451 4.320 0.000 0.000 0.257 168 A C 0.245 177.865 177.584 0.060 0.000 1.095 168 A CA -0.472 51.598 52.037 0.055 0.000 0.791 168 A CB 0.262 19.303 19.000 0.068 0.000 1.029 168 A HN 0.114 nan 8.150 nan 0.000 0.489 169 N N 2.734 121.488 118.700 0.089 0.000 2.508 169 N HA 0.121 4.862 4.740 0.000 0.000 0.253 169 N C 0.763 176.318 175.510 0.075 0.000 1.145 169 N CA -0.123 52.976 53.050 0.083 0.000 0.973 169 N CB -0.174 38.381 38.487 0.114 0.000 1.305 169 N HN 0.613 nan 8.380 nan 0.000 0.506 170 L N 1.791 123.045 121.223 0.051 0.000 2.263 170 L HA -0.139 4.201 4.340 0.000 0.000 0.216 170 L C 1.463 178.354 176.870 0.036 0.000 1.111 170 L CA 1.102 55.966 54.840 0.040 0.000 0.773 170 L CB -0.154 41.923 42.059 0.031 0.000 0.906 170 L HN 0.536 nan 8.230 nan 0.000 0.439 171 E N -0.542 119.681 120.200 0.039 0.000 2.512 171 E HA -0.045 4.306 4.350 0.000 0.000 0.195 171 E C 1.536 178.148 176.600 0.021 0.000 1.083 171 E CA -0.005 56.416 56.400 0.034 0.000 0.873 171 E CB 0.327 30.048 29.700 0.036 0.000 0.897 171 E HN 0.329 nan 8.360 nan 0.000 0.514 172 R N -0.918 119.587 120.500 0.009 0.000 2.663 172 R HA 0.064 4.405 4.340 0.000 0.000 0.199 172 R C 1.836 178.051 176.300 -0.142 0.000 0.870 172 R CA 0.196 56.261 56.100 -0.057 0.000 1.040 172 R CB -0.494 29.794 30.300 -0.020 0.000 1.524 172 R HN 0.029 nan 8.270 nan 0.000 0.643 173 V N 2.982 122.846 119.914 -0.083 0.000 3.078 173 V HA -0.178 3.942 4.120 0.000 0.000 0.265 173 V C 2.193 178.262 176.094 -0.041 0.000 1.122 173 V CA 1.837 64.081 62.300 -0.092 0.000 1.141 173 V CB -0.733 31.096 31.823 0.011 0.000 0.735 173 V HN 0.520 nan 8.190 nan 0.000 0.498 174 C N -1.143 118.147 119.300 -0.017 0.000 2.419 174 C HA -0.042 4.418 4.460 0.000 0.000 0.283 174 C C 2.260 177.264 174.990 0.023 0.000 1.373 174 C CA 0.338 59.367 59.018 0.018 0.000 1.781 174 C CB -1.841 25.916 27.740 0.030 0.000 1.886 174 C HN 0.528 nan 8.230 nan 0.000 0.520 175 L N 0.478 121.689 121.223 -0.020 0.000 2.362 175 L HA 0.042 4.382 4.340 0.000 0.000 0.219 175 L C 2.570 179.484 176.870 0.074 0.000 1.134 175 L CA 1.048 55.891 54.840 0.005 0.000 0.807 175 L CB -0.471 41.543 42.059 -0.074 0.000 0.927 175 L HN 0.317 nan 8.230 nan 0.000 0.447 176 I N -0.080 120.525 120.570 0.058 0.000 3.111 176 I HA -0.103 4.068 4.170 0.000 0.000 0.272 176 I C 2.437 178.687 176.117 0.221 0.000 1.268 176 I CA 0.726 62.108 61.300 0.136 0.000 1.467 176 I CB -0.429 37.620 38.000 0.081 0.000 1.087 176 I HN 0.242 nan 8.210 nan 0.000 0.467 177 G N -0.417 108.506 108.800 0.205 0.000 2.448 177 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 177 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 177 G C 1.347 176.471 174.900 0.374 0.000 1.127 177 G CA 1.154 46.413 45.100 0.265 0.000 0.766 177 G HN 0.517 nan 8.290 nan 0.000 0.552 178 C N -2.805 116.697 119.300 0.336 0.000 3.273 178 C HA 0.425 4.886 4.460 0.000 0.000 0.294 178 C C 2.861 178.017 174.990 0.276 0.000 2.302 178 C CA 1.472 60.747 59.018 0.429 0.000 1.481 178 C CB -0.580 27.398 27.740 0.395 0.000 1.652 178 C HN 0.395 nan 8.230 nan 0.000 0.650 179 G N 0.841 109.759 108.800 0.197 0.000 2.545 179 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 179 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 179 G C 1.336 176.294 174.900 0.096 0.000 1.218 179 G CA 1.641 46.828 45.100 0.144 0.000 0.787 179 G HN 0.643 nan 8.290 nan 0.000 0.571 180 F N 2.185 122.115 119.950 -0.033 0.000 2.069 180 F HA -0.116 4.412 4.527 0.000 0.000 0.298 180 F C 2.980 178.726 175.800 -0.090 0.000 1.113 180 F CA 2.066 59.999 58.000 -0.112 0.000 1.214 180 F CB -0.569 38.293 39.000 -0.231 0.000 0.978 180 F HN 0.168 nan 8.300 nan 0.000 0.474 181 S N 0.010 115.563 115.700 -0.244 0.000 2.374 181 S HA -0.229 4.241 4.470 0.000 0.000 0.227 181 S C 2.174 176.632 174.600 -0.238 0.000 1.037 181 S CA 1.558 59.552 58.200 -0.344 0.000 1.024 181 S CB -0.725 62.195 63.200 -0.466 0.000 0.861 181 S HN 0.479 nan 8.310 nan 0.000 0.456 182 S N 1.036 116.606 115.700 -0.217 0.000 2.368 182 S HA -0.052 4.419 4.470 0.000 0.000 0.225 182 S C 2.177 176.713 174.600 -0.106 0.000 1.030 182 S CA 1.190 59.313 58.200 -0.127 0.000 0.999 182 S CB -0.810 62.411 63.200 0.036 0.000 0.844 182 S HN 0.671 nan 8.310 nan 0.000 0.459 183 G N -0.240 108.492 108.800 -0.112 0.000 2.395 183 G HA2 -0.166 3.794 3.960 0.000 0.000 0.214 183 G HA3 -0.166 3.794 3.960 0.000 0.000 0.214 183 G C 1.266 176.091 174.900 -0.126 0.000 1.177 183 G CA 0.481 45.525 45.100 -0.094 0.000 0.794 183 G HN 0.490 nan 8.290 nan 0.000 0.532 184 Y N 2.019 122.070 120.300 -0.415 0.000 2.128 184 Y HA -0.076 4.474 4.550 0.000 0.000 0.284 184 Y C 2.764 178.537 175.900 -0.212 0.000 1.154 184 Y CA 1.766 59.620 58.100 -0.411 0.000 1.149 184 Y CB -0.589 37.329 38.460 -0.903 0.000 0.976 184 Y HN 0.118 nan 8.280 nan 0.000 0.505 185 G N -0.613 108.117 108.800 -0.118 0.000 2.422 185 G HA2 -0.181 3.779 3.960 0.000 0.000 0.218 185 G HA3 -0.181 3.779 3.960 0.000 0.000 0.218 185 G C 1.837 176.440 174.900 -0.494 0.000 1.140 185 G CA 0.819 45.605 45.100 -0.523 0.000 0.775 185 G HN 0.616 nan 8.290 nan 0.000 0.545 186 A N 1.241 123.879 122.820 -0.302 0.000 1.908 186 A HA 0.172 4.492 4.320 0.000 0.000 0.218 186 A C 2.790 180.239 177.584 -0.226 0.000 1.181 186 A CA 2.427 54.333 52.037 -0.218 0.000 0.627 186 A CB -0.748 18.181 19.000 -0.117 0.000 0.818 186 A HN 0.732 nan 8.150 nan 0.000 0.445 187 A N -0.335 122.342 122.820 -0.237 0.000 1.854 187 A HA 0.027 4.347 4.320 0.000 0.000 0.214 187 A C 2.154 179.549 177.584 -0.316 0.000 1.192 187 A CA 1.424 53.317 52.037 -0.241 0.000 0.611 187 A CB -0.529 18.351 19.000 -0.200 0.000 0.832 187 A HN 0.472 nan 8.150 nan 0.000 0.442 188 I N -0.091 120.243 120.570 -0.393 0.000 2.233 188 I HA -0.196 3.974 4.170 0.000 0.000 0.243 188 I C 2.101 177.987 176.117 -0.385 0.000 1.093 188 I CA 1.210 62.271 61.300 -0.398 0.000 1.380 188 I CB -0.336 37.382 38.000 -0.470 0.000 1.067 188 I HN 0.329 nan 8.210 nan 0.000 0.413 189 N N -0.086 118.325 118.700 -0.483 0.000 2.333 189 N HA -0.033 4.707 4.740 0.000 0.000 0.183 189 N C 1.855 177.191 175.510 -0.290 0.000 1.030 189 N CA 1.510 54.305 53.050 -0.425 0.000 0.867 189 N CB -0.520 37.601 38.487 -0.610 0.000 1.027 189 N HN 0.220 nan 8.380 nan 0.000 0.435 190 T N 1.346 115.736 114.554 -0.273 0.000 2.732 190 T HA 0.060 4.410 4.350 0.000 0.000 0.261 190 T C 2.027 176.652 174.700 -0.126 0.000 1.040 190 T CA 1.365 63.363 62.100 -0.169 0.000 1.145 190 T CB -0.300 68.486 68.868 -0.136 0.000 0.866 190 T HN 0.283 nan 8.240 nan 0.000 0.427 191 A N 0.808 123.538 122.820 -0.150 0.000 1.970 191 A HA 0.123 4.443 4.320 0.000 0.000 0.216 191 A C 0.920 178.375 177.584 -0.216 0.000 1.170 191 A CA 0.712 52.675 52.037 -0.123 0.000 0.645 191 A CB -0.325 18.589 19.000 -0.143 0.000 0.816 191 A HN 0.548 nan 8.150 nan 0.000 0.447 192 K N -0.658 119.576 120.400 -0.278 0.000 3.372 192 K HA -0.104 4.216 4.320 0.000 0.000 0.272 192 K C -0.560 175.750 176.600 -0.483 0.000 1.037 192 K CA 0.310 56.429 56.287 -0.280 0.000 0.777 192 K CB -2.122 30.295 32.500 -0.138 0.000 1.347 192 K HN 0.258 nan 8.250 nan 0.000 0.460 193 V N 1.369 120.913 119.914 -0.617 0.000 2.763 193 V HA 0.042 4.162 4.120 0.000 0.000 0.306 193 V C 1.231 177.122 176.094 -0.337 0.000 1.059 193 V CA 0.777 62.617 62.300 -0.768 0.000 1.138 193 V CB 1.189 32.730 31.823 -0.471 0.000 0.940 193 V HN 0.556 nan 8.190 nan 0.000 0.489 194 T N 3.173 117.638 114.554 -0.147 0.000 2.924 194 T HA 0.588 4.938 4.350 0.000 0.000 0.291 194 T C -2.931 171.793 174.700 0.041 0.000 1.045 194 T CA -2.525 59.576 62.100 0.002 0.000 1.015 194 T CB 1.864 70.784 68.868 0.087 0.000 1.103 194 T HN 0.395 nan 8.240 nan 0.000 0.496 195 P HA 0.286 nan 4.420 nan 0.000 0.264 195 P C 1.143 178.470 177.300 0.044 0.000 1.193 195 P CA 1.286 64.403 63.100 0.027 0.000 0.763 195 P CB 0.133 31.842 31.700 0.015 0.000 0.810 196 G N 1.878 110.706 108.800 0.047 0.000 2.179 196 G HA2 -0.254 3.707 3.960 0.000 0.000 0.260 196 G HA3 -0.254 3.707 3.960 0.000 0.000 0.260 196 G C 0.453 175.398 174.900 0.076 0.000 0.977 196 G CA 0.367 45.497 45.100 0.051 0.000 0.641 196 G HN 0.764 nan 8.290 nan 0.000 0.533 197 S N -0.580 115.190 115.700 0.116 0.000 2.645 197 S HA 0.705 5.175 4.470 0.000 0.000 0.266 197 S C 0.101 174.789 174.600 0.146 0.000 1.258 197 S CA 0.486 58.788 58.200 0.169 0.000 0.990 197 S CB 1.823 65.225 63.200 0.337 0.000 0.967 197 S HN 0.564 nan 8.310 nan 0.000 0.556 198 T N 0.966 115.609 114.554 0.148 0.000 2.797 198 T HA 0.604 4.955 4.350 0.000 0.000 0.279 198 T C -0.533 174.253 174.700 0.144 0.000 0.991 198 T CA -0.467 61.697 62.100 0.107 0.000 0.979 198 T CB 0.330 69.237 68.868 0.065 0.000 0.943 198 T HN 0.799 nan 8.240 nan 0.000 0.444 199 C N 2.125 121.493 119.300 0.114 0.000 2.779 199 C HA 0.982 5.442 4.460 0.000 0.000 0.314 199 C C -0.012 175.015 174.990 0.062 0.000 1.231 199 C CA -0.883 58.211 59.018 0.126 0.000 1.652 199 C CB 1.197 29.006 27.740 0.114 0.000 2.198 199 C HN 1.021 nan 8.230 nan 0.000 0.483 200 A N 1.138 124.002 122.820 0.075 0.000 2.381 200 A HA 0.770 5.090 4.320 0.000 0.000 0.299 200 A C -1.360 176.250 177.584 0.043 0.000 1.049 200 A CA -0.259 51.781 52.037 0.005 0.000 0.715 200 A CB 0.957 19.970 19.000 0.021 0.000 1.222 200 A HN 0.739 nan 8.150 nan 0.000 0.428 201 V N 2.753 122.633 119.914 -0.057 0.000 2.409 201 V HA 0.471 4.592 4.120 0.000 0.000 0.291 201 V C -1.139 174.924 176.094 -0.052 0.000 1.020 201 V CA -0.303 62.017 62.300 0.034 0.000 0.848 201 V CB 0.964 32.808 31.823 0.034 0.000 0.990 201 V HN 0.705 nan 8.190 nan 0.000 0.430 202 F N 2.792 122.769 119.950 0.045 0.000 2.405 202 F HA 0.748 5.276 4.527 0.000 0.000 0.355 202 F C 0.875 176.709 175.800 0.057 0.000 1.121 202 F CA -0.161 57.871 58.000 0.053 0.000 1.112 202 F CB 1.543 40.569 39.000 0.042 0.000 1.126 202 F HN 0.771 nan 8.300 nan 0.000 0.481 203 G N 3.909 112.826 108.800 0.194 0.000 3.434 203 G HA2 -0.114 3.846 3.960 0.000 0.000 0.686 203 G HA3 -0.114 3.846 3.960 0.000 0.000 0.686 203 G C -0.874 174.094 174.900 0.113 0.000 1.099 203 G CA -1.104 44.083 45.100 0.145 0.000 0.931 203 G HN 0.703 nan 8.290 nan 0.000 0.520 204 L N 2.750 124.033 121.223 0.101 0.000 3.108 204 L HA 0.462 4.802 4.340 0.000 0.000 0.251 204 L C 1.551 178.467 176.870 0.076 0.000 1.315 204 L CA 0.080 54.977 54.840 0.094 0.000 1.048 204 L CB 0.111 42.242 42.059 0.120 0.000 1.432 204 L HN 0.751 nan 8.230 nan 0.000 0.543 205 G N -0.939 107.906 108.800 0.075 0.000 2.574 205 G HA2 0.063 4.023 3.960 0.000 0.000 0.248 205 G HA3 0.063 4.023 3.960 0.000 0.000 0.248 205 G C 1.014 175.958 174.900 0.073 0.000 1.422 205 G CA 0.048 45.190 45.100 0.069 0.000 1.051 205 G HN 0.216 nan 8.290 nan 0.000 0.560 206 C N -1.409 117.936 119.300 0.075 0.000 2.413 206 C HA -0.086 4.375 4.460 0.000 0.000 0.276 206 C C 3.028 178.066 174.990 0.080 0.000 1.236 206 C CA 1.441 60.507 59.018 0.081 0.000 1.735 206 C CB -1.046 26.745 27.740 0.085 0.000 2.031 206 C HN 0.311 nan 8.230 nan 0.000 0.474 207 V N 1.384 121.344 119.914 0.076 0.000 2.261 207 V HA -0.038 4.083 4.120 0.000 0.000 0.246 207 V C 2.885 179.011 176.094 0.053 0.000 1.047 207 V CA 2.420 64.756 62.300 0.060 0.000 1.015 207 V CB -1.661 30.204 31.823 0.069 0.000 0.642 207 V HN 0.688 nan 8.190 nan 0.000 0.446 208 G N -0.323 108.518 108.800 0.068 0.000 2.442 208 G HA2 -0.216 3.745 3.960 0.000 0.000 0.219 208 G HA3 -0.216 3.745 3.960 0.000 0.000 0.219 208 G C 1.601 176.541 174.900 0.066 0.000 1.141 208 G CA 0.992 46.134 45.100 0.070 0.000 0.763 208 G HN 0.465 nan 8.290 nan 0.000 0.554 209 L N 0.699 121.965 121.223 0.073 0.000 2.093 209 L HA -0.050 4.290 4.340 0.000 0.000 0.208 209 L C 3.109 180.031 176.870 0.087 0.000 1.085 209 L CA 1.091 55.979 54.840 0.080 0.000 0.755 209 L CB -0.256 41.852 42.059 0.083 0.000 0.904 209 L HN 0.163 nan 8.230 nan 0.000 0.435 210 S N -0.076 115.670 115.700 0.076 0.000 2.423 210 S HA -0.079 4.391 4.470 0.000 0.000 0.231 210 S C 2.167 176.789 174.600 0.036 0.000 1.014 210 S CA 0.984 59.216 58.200 0.054 0.000 0.965 210 S CB -0.144 63.026 63.200 -0.050 0.000 0.785 210 S HN 0.480 nan 8.310 nan 0.000 0.495 211 A N 1.407 124.239 122.820 0.021 0.000 1.969 211 A HA 0.051 4.371 4.320 0.000 0.000 0.218 211 A C 2.000 179.600 177.584 0.027 0.000 1.169 211 A CA 0.874 52.914 52.037 0.004 0.000 0.635 211 A CB -0.561 18.444 19.000 0.009 0.000 0.810 211 A HN 0.480 nan 8.150 nan 0.000 0.445 212 I N -0.416 120.186 120.570 0.053 0.000 2.315 212 I HA -0.225 3.945 4.170 0.000 0.000 0.248 212 I C 2.236 178.406 176.117 0.089 0.000 1.117 212 I CA 1.074 62.409 61.300 0.059 0.000 1.404 212 I CB -0.266 37.770 38.000 0.061 0.000 1.071 212 I HN 0.303 nan 8.210 nan 0.000 0.419 213 I N 0.685 121.335 120.570 0.135 0.000 2.179 213 I HA -0.233 3.937 4.170 0.000 0.000 0.242 213 I C 2.684 178.948 176.117 0.246 0.000 1.088 213 I CA 1.719 63.145 61.300 0.212 0.000 1.357 213 I CB -0.900 37.260 38.000 0.267 0.000 1.051 213 I HN 0.260 nan 8.210 nan 0.000 0.409 214 G N -0.081 108.841 108.800 0.205 0.000 2.440 214 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 214 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 214 G C 1.710 176.574 174.900 -0.061 0.000 1.154 214 G CA 0.992 46.076 45.100 -0.028 0.000 0.767 214 G HN 0.411 nan 8.290 nan 0.000 0.552 215 C N -0.112 119.172 119.300 -0.027 0.000 2.425 215 C HA 0.071 4.531 4.460 0.000 0.000 0.277 215 C C 2.728 177.721 174.990 0.005 0.000 1.280 215 C CA 1.147 60.145 59.018 -0.033 0.000 1.744 215 C CB -0.568 27.166 27.740 -0.010 0.000 1.989 215 C HN 0.556 nan 8.230 nan 0.000 0.491 216 K N 0.679 121.107 120.400 0.048 0.000 2.057 216 K HA -0.043 4.277 4.320 0.000 0.000 0.206 216 K C 1.787 178.431 176.600 0.073 0.000 1.050 216 K CA 1.315 57.641 56.287 0.064 0.000 0.935 216 K CB -0.213 32.340 32.500 0.088 0.000 0.715 216 K HN 0.433 nan 8.250 nan 0.000 0.439 217 I N 0.866 121.499 120.570 0.105 0.000 2.454 217 I HA -0.204 3.966 4.170 0.000 0.000 0.254 217 I C 2.013 178.159 176.117 0.048 0.000 1.156 217 I CA 0.931 62.302 61.300 0.119 0.000 1.433 217 I CB -0.131 38.003 38.000 0.224 0.000 1.082 217 I HN 0.229 nan 8.210 nan 0.000 0.432 218 A N 0.141 122.957 122.820 -0.006 0.000 2.238 218 A HA 0.268 4.588 4.320 0.000 0.000 0.208 218 A C 1.768 179.341 177.584 -0.018 0.000 1.177 218 A CA 0.813 52.824 52.037 -0.044 0.000 0.804 218 A CB -0.481 18.450 19.000 -0.114 0.000 0.823 218 A HN 0.550 nan 8.150 nan 0.000 0.482 219 G N -1.869 106.936 108.800 0.009 0.000 2.132 219 G HA2 0.130 4.091 3.960 0.000 0.000 0.228 219 G HA3 0.130 4.091 3.960 0.000 0.000 0.228 219 G C 0.366 175.281 174.900 0.026 0.000 1.000 219 G CA 0.220 45.332 45.100 0.019 0.000 0.693 219 G HN 1.532 nan 8.290 nan 0.000 0.515 220 A N 0.239 123.075 122.820 0.026 0.000 2.445 220 A HA 0.689 5.009 4.320 0.000 0.000 0.242 220 A C 1.622 179.232 177.584 0.043 0.000 1.075 220 A CA 1.162 53.227 52.037 0.046 0.000 0.777 220 A CB 0.428 19.458 19.000 0.049 0.000 1.013 220 A HN 1.687 nan 8.150 nan 0.000 0.493 221 S N 1.043 116.771 115.700 0.048 0.000 2.524 221 S HA 0.202 4.672 4.470 0.000 0.000 0.216 221 S C 0.696 175.314 174.600 0.031 0.000 0.987 221 S CA 0.244 58.466 58.200 0.037 0.000 0.909 221 S CB 0.018 63.240 63.200 0.036 0.000 0.781 221 S HN 0.771 nan 8.310 nan 0.000 0.521 222 R N 0.137 120.658 120.500 0.035 0.000 2.548 222 R HA 0.644 4.985 4.340 0.000 0.000 0.280 222 R C -2.162 174.151 176.300 0.022 0.000 1.061 222 R CA -0.591 55.522 56.100 0.022 0.000 0.915 222 R CB 1.304 31.615 30.300 0.018 0.000 1.210 222 R HN 0.302 nan 8.270 nan 0.000 0.442 223 I N 6.225 126.797 120.570 0.003 0.000 2.468 223 I HA 0.353 4.523 4.170 0.000 0.000 0.285 223 I C -0.455 175.637 176.117 -0.042 0.000 1.039 223 I CA -0.651 60.647 61.300 -0.005 0.000 1.074 223 I CB 2.040 40.043 38.000 0.005 0.000 1.228 223 I HN 0.464 nan 8.210 nan 0.000 0.436 224 I N 5.611 126.143 120.570 -0.062 0.000 2.315 224 I HA 0.532 4.702 4.170 0.000 0.000 0.291 224 I C 0.474 176.493 176.117 -0.164 0.000 1.006 224 I CA -0.356 60.872 61.300 -0.120 0.000 1.265 224 I CB 1.454 39.378 38.000 -0.127 0.000 1.387 224 I HN 0.589 nan 8.210 nan 0.000 0.475 225 A N 7.879 130.588 122.820 -0.184 0.000 2.276 225 A HA 0.817 5.137 4.320 0.000 0.000 0.316 225 A C -0.629 176.832 177.584 -0.204 0.000 1.229 225 A CA -0.357 51.582 52.037 -0.163 0.000 0.851 225 A CB 0.327 19.272 19.000 -0.092 0.000 1.165 225 A HN 0.628 nan 8.150 nan 0.000 0.513 226 I N 2.291 122.751 120.570 -0.183 0.000 2.465 226 I HA 0.522 4.692 4.170 0.000 0.000 0.291 226 I C -0.515 175.659 176.117 0.095 0.000 1.014 226 I CA -0.002 61.223 61.300 -0.125 0.000 1.093 226 I CB 2.105 39.820 38.000 -0.475 0.000 1.267 226 I HN 0.612 nan 8.210 nan 0.000 0.431 227 D N 4.347 124.900 120.400 0.254 0.000 2.769 227 D HA 0.302 4.942 4.640 0.000 0.000 0.219 227 D C 0.354 176.725 176.300 0.119 0.000 1.245 227 D CA -0.427 53.682 54.000 0.181 0.000 0.801 227 D CB 2.004 42.891 40.800 0.146 0.000 1.598 227 D HN 0.520 nan 8.370 nan 0.000 0.485 228 I N -0.214 120.392 120.570 0.061 0.000 3.291 228 I HA 0.172 4.342 4.170 0.000 0.000 0.279 228 I C 0.515 176.601 176.117 -0.052 0.000 1.294 228 I CA 0.252 61.569 61.300 0.028 0.000 1.428 228 I CB -0.062 37.960 38.000 0.038 0.000 1.070 228 I HN -0.033 nan 8.210 nan 0.000 0.478 229 N N 2.170 120.793 118.700 -0.128 0.000 2.621 229 N HA 0.261 5.001 4.740 0.000 0.000 0.237 229 N C 1.059 176.286 175.510 -0.470 0.000 0.997 229 N CA -0.089 52.840 53.050 -0.202 0.000 0.918 229 N CB 1.558 39.967 38.487 -0.129 0.000 1.122 229 N HN 0.220 nan 8.380 nan 0.000 0.510 230 G N 1.901 110.376 108.800 -0.541 0.000 2.479 230 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 230 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 230 G C 0.953 175.441 174.900 -0.686 0.000 1.115 230 G CA 0.482 45.014 45.100 -0.947 0.000 0.757 230 G HN 0.706 nan 8.290 nan 0.000 0.560 231 E N 0.265 120.252 120.200 -0.355 0.000 2.409 231 E HA -0.066 4.284 4.350 0.000 0.000 0.198 231 E C 1.732 178.236 176.600 -0.159 0.000 1.024 231 E CA 0.499 56.787 56.400 -0.186 0.000 0.861 231 E CB 0.047 29.682 29.700 -0.108 0.000 0.788 231 E HN 0.222 nan 8.360 nan 0.000 0.521 232 K N -0.186 120.059 120.400 -0.258 0.000 2.426 232 K HA 0.003 4.323 4.320 0.000 0.000 0.193 232 K C 1.246 177.884 176.600 0.063 0.000 1.028 232 K CA 0.103 56.332 56.287 -0.097 0.000 1.047 232 K CB 0.101 32.553 32.500 -0.080 0.000 0.821 232 K HN 0.168 nan 8.250 nan 0.000 0.513 233 F N 1.544 121.498 119.950 0.008 0.000 2.113 233 F HA 0.001 4.528 4.527 0.000 0.000 0.297 233 F C -0.541 175.264 175.800 0.007 0.000 1.103 233 F CA 0.015 58.018 58.000 0.004 0.000 1.248 233 F CB -2.043 36.957 39.000 -0.000 0.000 0.999 233 F HN 0.008 nan 8.300 nan 0.000 0.475 234 P HA -0.224 nan 4.420 nan 0.000 0.216 234 P C 1.670 179.023 177.300 0.088 0.000 1.154 234 P CA 2.094 65.262 63.100 0.113 0.000 0.865 234 P CB -0.093 31.653 31.700 0.076 0.000 0.789 235 K N -0.694 119.755 120.400 0.083 0.000 2.148 235 K HA -0.056 4.264 4.320 0.000 0.000 0.204 235 K C 1.959 178.606 176.600 0.079 0.000 1.050 235 K CA 1.168 57.495 56.287 0.068 0.000 0.942 235 K CB -0.455 32.078 32.500 0.055 0.000 0.724 235 K HN -0.031 nan 8.250 nan 0.000 0.446 236 A N 1.414 124.296 122.820 0.104 0.000 1.898 236 A HA -0.143 4.177 4.320 0.000 0.000 0.216 236 A C 1.830 179.453 177.584 0.066 0.000 1.181 236 A CA 1.399 53.492 52.037 0.094 0.000 0.620 236 A CB -0.251 18.824 19.000 0.125 0.000 0.819 236 A HN 0.247 nan 8.150 nan 0.000 0.442 237 K N -0.271 120.166 120.400 0.062 0.000 2.097 237 K HA -0.026 4.294 4.320 0.000 0.000 0.205 237 K C 2.171 178.796 176.600 0.042 0.000 1.050 237 K CA 1.025 57.335 56.287 0.038 0.000 0.938 237 K CB -0.296 32.224 32.500 0.033 0.000 0.718 237 K HN 0.425 nan 8.250 nan 0.000 0.442 238 A N 0.931 123.781 122.820 0.050 0.000 2.070 238 A HA -0.081 4.239 4.320 0.000 0.000 0.220 238 A C 1.797 179.414 177.584 0.055 0.000 1.159 238 A CA 1.139 53.204 52.037 0.047 0.000 0.656 238 A CB -0.308 18.720 19.000 0.046 0.000 0.800 238 A HN 0.187 nan 8.150 nan 0.000 0.453 239 L N -2.278 118.982 121.223 0.062 0.000 2.640 239 L HA 0.310 4.650 4.340 0.000 0.000 0.230 239 L C 1.526 178.439 176.870 0.071 0.000 1.123 239 L CA 0.586 55.470 54.840 0.075 0.000 0.900 239 L CB 0.420 42.530 42.059 0.084 0.000 1.146 239 L HN 0.533 nan 8.230 nan 0.000 0.484 240 G N -0.550 108.282 108.800 0.054 0.000 2.485 240 G HA2 -0.131 3.829 3.960 0.000 0.000 0.181 240 G HA3 -0.131 3.829 3.960 0.000 0.000 0.181 240 G C 0.360 175.275 174.900 0.026 0.000 0.999 240 G CA -0.198 44.929 45.100 0.045 0.000 0.721 240 G HN 0.288 nan 8.290 nan 0.000 0.486 241 A N 0.979 123.809 122.820 0.017 0.000 2.477 241 A HA 0.603 4.924 4.320 0.000 0.000 0.246 241 A C 1.534 179.103 177.584 -0.025 0.000 1.078 241 A CA 1.595 53.624 52.037 -0.012 0.000 0.770 241 A CB 0.356 19.339 19.000 -0.029 0.000 1.011 241 A HN 1.276 nan 8.150 nan 0.000 0.494 242 T N -0.935 113.597 114.554 -0.037 0.000 3.015 242 T HA 0.270 4.620 4.350 0.000 0.000 0.250 242 T C -0.041 174.619 174.700 -0.067 0.000 1.057 242 T CA 0.820 62.897 62.100 -0.038 0.000 1.066 242 T CB -0.184 68.671 68.868 -0.022 0.000 0.959 242 T HN 0.614 nan 8.240 nan 0.000 0.488 243 D N -0.504 119.835 120.400 -0.102 0.000 2.645 243 D HA 0.664 5.304 4.640 0.000 0.000 0.228 243 D C -1.397 174.755 176.300 -0.247 0.000 1.148 243 D CA -0.459 53.453 54.000 -0.146 0.000 0.860 243 D CB 2.005 42.734 40.800 -0.118 0.000 1.548 243 D HN 0.229 nan 8.370 nan 0.000 0.460 244 C N 1.240 120.326 119.300 -0.357 0.000 2.698 244 C HA 0.752 5.212 4.460 0.000 0.000 0.309 244 C C -1.152 173.504 174.990 -0.557 0.000 1.186 244 C CA -0.715 57.891 59.018 -0.686 0.000 1.474 244 C CB 0.587 27.593 27.740 -1.224 0.000 2.020 244 C HN 0.461 nan 8.230 nan 0.000 0.474 245 L N 2.877 123.810 121.223 -0.483 0.000 2.455 245 L HA 0.507 4.847 4.340 0.000 0.000 0.264 245 L C -0.849 176.090 176.870 0.115 0.000 0.968 245 L CA -0.347 54.403 54.840 -0.150 0.000 0.827 245 L CB 1.747 43.739 42.059 -0.112 0.000 1.317 245 L HN 0.606 nan 8.230 nan 0.000 0.407 246 N N 3.130 121.950 118.700 0.200 0.000 2.511 246 N HA 0.341 5.082 4.740 0.000 0.000 0.249 246 N C -2.156 173.428 175.510 0.124 0.000 0.971 246 N CA -1.992 51.202 53.050 0.239 0.000 0.938 246 N CB 2.350 40.980 38.487 0.237 0.000 1.131 246 N HN 0.217 nan 8.380 nan 0.000 0.505 247 P HA -0.092 nan 4.420 nan 0.000 0.217 247 P C 1.106 178.447 177.300 0.068 0.000 1.148 247 P CA 1.022 64.174 63.100 0.088 0.000 0.828 247 P CB 0.436 32.199 31.700 0.105 0.000 0.783 248 R N -0.092 120.447 120.500 0.065 0.000 2.148 248 R HA -0.059 4.282 4.340 0.000 0.000 0.227 248 R C 1.413 177.739 176.300 0.043 0.000 1.103 248 R CA 1.102 57.230 56.100 0.047 0.000 0.983 248 R CB -0.744 29.578 30.300 0.037 0.000 0.874 248 R HN 0.453 nan 8.270 nan 0.000 0.451 249 E N 0.214 120.445 120.200 0.052 0.000 2.465 249 E HA 0.108 4.459 4.350 0.000 0.000 0.195 249 E C -0.478 176.145 176.600 0.040 0.000 1.028 249 E CA -0.195 56.232 56.400 0.045 0.000 0.899 249 E CB 0.352 30.084 29.700 0.055 0.000 1.032 249 E HN -0.064 nan 8.360 nan 0.000 0.468 250 L N 0.788 122.034 121.223 0.040 0.000 2.334 250 L HA 0.171 4.511 4.340 0.000 0.000 0.272 250 L C 1.095 177.981 176.870 0.027 0.000 1.020 250 L CA 0.009 54.868 54.840 0.032 0.000 0.812 250 L CB 1.237 43.316 42.059 0.034 0.000 1.264 250 L HN -0.157 nan 8.230 nan 0.000 0.439 251 D N 0.348 120.761 120.400 0.021 0.000 2.183 251 D HA 0.004 4.644 4.640 0.000 0.000 0.205 251 D C 0.217 176.528 176.300 0.017 0.000 0.962 251 D CA 1.053 55.063 54.000 0.017 0.000 0.849 251 D CB 0.587 41.395 40.800 0.013 0.000 0.978 251 D HN 0.401 nan 8.370 nan 0.000 0.488 252 K N 0.282 120.693 120.400 0.018 0.000 2.185 252 K HA 0.437 4.757 4.320 0.000 0.000 0.240 252 K C -2.514 174.101 176.600 0.025 0.000 0.983 252 K CA -1.721 54.577 56.287 0.018 0.000 0.873 252 K CB 0.856 33.364 32.500 0.014 0.000 1.118 252 K HN -0.219 nan 8.250 nan 0.000 0.441 253 P HA -0.097 nan 4.420 nan 0.000 0.265 253 P C 0.704 178.033 177.300 0.048 0.000 1.193 253 P CA -0.026 63.096 63.100 0.038 0.000 0.765 253 P CB 0.638 32.356 31.700 0.030 0.000 0.823 254 V N 3.456 123.412 119.914 0.070 0.000 2.453 254 V HA -0.292 3.829 4.120 0.000 0.000 0.252 254 V C 2.078 178.225 176.094 0.087 0.000 1.068 254 V CA 2.274 64.622 62.300 0.080 0.000 1.070 254 V CB -0.854 31.040 31.823 0.119 0.000 0.664 254 V HN 0.653 nan 8.190 nan 0.000 0.461 255 Q N -1.091 118.772 119.800 0.105 0.000 2.119 255 Q HA -0.223 4.118 4.340 0.000 0.000 0.201 255 Q C 1.711 177.739 176.000 0.046 0.000 0.972 255 Q CA 1.985 57.846 55.803 0.097 0.000 0.847 255 Q CB -0.821 27.965 28.738 0.081 0.000 0.903 255 Q HN 0.611 nan 8.270 nan 0.000 0.433 256 D N 1.141 121.560 120.400 0.032 0.000 2.178 256 D HA -0.068 4.572 4.640 0.000 0.000 0.202 256 D C 2.196 178.502 176.300 0.010 0.000 0.974 256 D CA 1.015 55.023 54.000 0.014 0.000 0.841 256 D CB 0.077 40.883 40.800 0.011 0.000 0.953 256 D HN 0.126 nan 8.370 nan 0.000 0.478 257 V N 1.392 121.314 119.914 0.014 0.000 2.307 257 V HA -0.192 3.928 4.120 0.000 0.000 0.245 257 V C 2.574 178.665 176.094 -0.004 0.000 1.045 257 V CA 0.992 63.294 62.300 0.003 0.000 1.024 257 V CB -0.303 31.522 31.823 0.003 0.000 0.651 257 V HN 0.159 nan 8.190 nan 0.000 0.449 258 I N 0.130 120.701 120.570 0.002 0.000 2.208 258 I HA -0.259 3.911 4.170 0.000 0.000 0.245 258 I C 2.540 178.653 176.117 -0.008 0.000 1.097 258 I CA 1.900 63.196 61.300 -0.007 0.000 1.363 258 I CB -0.668 37.339 38.000 0.012 0.000 1.051 258 I HN 0.324 nan 8.210 nan 0.000 0.413 259 T N 0.135 114.686 114.554 -0.004 0.000 2.788 259 T HA -0.185 4.165 4.350 0.000 0.000 0.268 259 T C 1.722 176.411 174.700 -0.019 0.000 1.044 259 T CA 1.386 63.475 62.100 -0.017 0.000 1.139 259 T CB -0.227 68.630 68.868 -0.018 0.000 0.867 259 T HN 0.439 nan 8.240 nan 0.000 0.454 260 E N 0.459 120.650 120.200 -0.014 0.000 2.047 260 E HA -0.048 4.302 4.350 0.000 0.000 0.191 260 E C 2.130 178.721 176.600 -0.014 0.000 0.987 260 E CA 0.721 57.112 56.400 -0.013 0.000 0.799 260 E CB -0.214 29.480 29.700 -0.010 0.000 0.752 260 E HN 0.217 nan 8.360 nan 0.000 0.449 261 L N 0.773 121.987 121.223 -0.016 0.000 2.079 261 L HA -0.165 4.175 4.340 0.000 0.000 0.210 261 L C 2.547 179.408 176.870 -0.015 0.000 1.081 261 L CA 2.051 56.880 54.840 -0.018 0.000 0.752 261 L CB -0.747 41.297 42.059 -0.025 0.000 0.896 261 L HN 0.284 nan 8.230 nan 0.000 0.433 262 T N -4.405 110.140 114.554 -0.016 0.000 3.086 262 T HA 0.460 4.810 4.350 0.000 0.000 0.250 262 T C 0.957 175.649 174.700 -0.015 0.000 1.074 262 T CA 0.209 62.301 62.100 -0.013 0.000 0.988 262 T CB 0.001 68.860 68.868 -0.015 0.000 0.988 262 T HN 0.356 nan 8.240 nan 0.000 0.530 263 A N -0.102 122.707 122.820 -0.018 0.000 2.734 263 A HA 0.238 4.558 4.320 0.000 0.000 0.296 263 A C 1.430 178.994 177.584 -0.034 0.000 1.474 263 A CA 0.910 52.935 52.037 -0.019 0.000 0.735 263 A CB -1.930 17.064 19.000 -0.009 0.000 1.062 263 A HN 1.959 nan 8.150 nan 0.000 0.463 264 G N -2.576 106.195 108.800 -0.047 0.000 3.006 264 G HA2 0.583 4.543 3.960 0.000 0.000 0.195 264 G HA3 0.583 4.543 3.960 0.000 0.000 0.195 264 G C 0.700 175.540 174.900 -0.100 0.000 1.034 264 G CA 1.154 46.207 45.100 -0.079 0.000 0.807 264 G HN 3.077 nan 8.290 nan 0.000 0.469 265 G N -1.549 107.203 108.800 -0.080 0.000 2.355 265 G HA2 0.499 4.459 3.960 0.000 0.000 0.619 265 G HA3 0.499 4.459 3.960 0.000 0.000 0.619 265 G C -0.202 174.652 174.900 -0.077 0.000 1.337 265 G CA 0.255 45.307 45.100 -0.079 0.000 0.993 265 G HN 1.820 nan 8.290 nan 0.000 0.599 266 V N -1.645 118.237 119.914 -0.053 0.000 2.863 266 V HA 0.665 4.785 4.120 0.000 0.000 0.307 266 V C 0.974 177.016 176.094 -0.087 0.000 1.061 266 V CA 0.438 62.720 62.300 -0.030 0.000 1.024 266 V CB 1.727 33.565 31.823 0.025 0.000 1.049 266 V HN 0.693 nan 8.190 nan 0.000 0.471 267 D N 0.419 120.775 120.400 -0.073 0.000 2.149 267 D HA 0.040 4.680 4.640 0.000 0.000 0.201 267 D C -0.243 175.767 176.300 -0.484 0.000 0.972 267 D CA 2.053 55.902 54.000 -0.252 0.000 0.835 267 D CB 0.041 40.700 40.800 -0.236 0.000 0.966 267 D HN 0.708 nan 8.370 nan 0.000 0.476 268 Y N -0.487 119.854 120.300 0.067 0.000 2.457 268 Y HA 0.321 4.871 4.550 0.000 0.000 0.343 268 Y C -0.074 175.861 175.900 0.058 0.000 0.994 268 Y CA -1.161 56.971 58.100 0.054 0.000 1.031 268 Y CB 2.149 40.635 38.460 0.042 0.000 1.246 268 Y HN -0.281 nan 8.280 nan 0.000 0.449 269 S N 2.585 118.415 115.700 0.216 0.000 2.536 269 S HA 0.903 5.373 4.470 0.000 0.000 0.287 269 S C -1.645 173.057 174.600 0.171 0.000 1.101 269 S CA -0.753 57.569 58.200 0.203 0.000 0.950 269 S CB 1.501 64.825 63.200 0.205 0.000 1.056 269 S HN 0.495 nan 8.310 nan 0.000 0.481 270 L N 2.475 123.813 121.223 0.192 0.000 2.406 270 L HA 0.507 4.847 4.340 0.000 0.000 0.272 270 L C -0.804 176.179 176.870 0.188 0.000 0.980 270 L CA -0.342 54.580 54.840 0.136 0.000 0.831 270 L CB 1.892 44.002 42.059 0.085 0.000 1.253 270 L HN 0.756 nan 8.230 nan 0.000 0.406 271 D N 1.902 122.365 120.400 0.104 0.000 2.380 271 D HA 0.218 4.858 4.640 0.000 0.000 0.230 271 D C -0.192 176.163 176.300 0.092 0.000 1.154 271 D CA -0.222 53.831 54.000 0.087 0.000 0.859 271 D CB 1.204 41.975 40.800 -0.049 0.000 1.045 271 D HN 0.569 nan 8.370 nan 0.000 0.495 272 C N 3.587 122.969 119.300 0.136 0.000 2.668 272 C HA 0.578 5.038 4.460 0.000 0.000 0.301 272 C C 1.465 176.518 174.990 0.105 0.000 1.351 272 C CA 0.011 59.091 59.018 0.104 0.000 1.757 272 C CB -1.123 26.677 27.740 0.100 0.000 2.179 272 C HN 0.695 nan 8.230 nan 0.000 0.586 273 A N 0.240 123.124 122.820 0.106 0.000 2.042 273 A HA 0.591 4.911 4.320 0.000 0.000 0.204 273 A C 1.734 179.353 177.584 0.059 0.000 1.712 273 A CA 1.067 53.160 52.037 0.093 0.000 0.890 273 A CB -0.730 18.345 19.000 0.124 0.000 1.176 273 A HN 1.163 nan 8.150 nan 0.000 0.573 274 G N -0.091 108.729 108.800 0.034 0.000 2.131 274 G HA2 -0.118 3.842 3.960 0.000 0.000 0.223 274 G HA3 -0.118 3.842 3.960 0.000 0.000 0.223 274 G C 0.419 175.323 174.900 0.007 0.000 0.990 274 G CA 0.983 46.091 45.100 0.014 0.000 0.671 274 G HN 1.541 nan 8.290 nan 0.000 0.521 275 T N -2.874 111.683 114.554 0.004 0.000 2.881 275 T HA 0.768 5.118 4.350 0.000 0.000 0.278 275 T C 1.788 176.478 174.700 -0.017 0.000 0.982 275 T CA 0.424 62.526 62.100 0.004 0.000 0.989 275 T CB 1.714 70.593 68.868 0.018 0.000 1.058 275 T HN 1.376 nan 8.240 nan 0.000 0.529 276 A N 0.570 123.383 122.820 -0.011 0.000 1.940 276 A HA -0.146 4.174 4.320 0.000 0.000 0.219 276 A C 2.399 179.963 177.584 -0.033 0.000 1.176 276 A CA 2.113 54.137 52.037 -0.021 0.000 0.631 276 A CB -1.150 17.844 19.000 -0.010 0.000 0.814 276 A HN 1.024 nan 8.150 nan 0.000 0.446 277 Q N -0.116 119.670 119.800 -0.023 0.000 2.137 277 Q HA -0.098 4.242 4.340 0.000 0.000 0.198 277 Q C 1.768 177.724 176.000 -0.072 0.000 0.960 277 Q CA 2.228 58.015 55.803 -0.027 0.000 0.847 277 Q CB -0.983 27.759 28.738 0.008 0.000 0.915 277 Q HN 0.577 nan 8.270 nan 0.000 0.448 278 T N -0.642 113.859 114.554 -0.089 0.000 2.777 278 T HA -0.048 4.302 4.350 0.000 0.000 0.266 278 T C 1.876 176.355 174.700 -0.368 0.000 1.040 278 T CA 1.111 63.069 62.100 -0.237 0.000 1.141 278 T CB -0.487 68.310 68.868 -0.119 0.000 0.868 278 T HN 0.265 nan 8.240 nan 0.000 0.444 279 L N 0.582 121.683 121.223 -0.204 0.000 2.046 279 L HA -0.035 4.305 4.340 0.000 0.000 0.208 279 L C 2.934 179.698 176.870 -0.177 0.000 1.077 279 L CA 1.539 56.272 54.840 -0.178 0.000 0.747 279 L CB -0.514 41.487 42.059 -0.097 0.000 0.896 279 L HN 0.242 nan 8.230 nan 0.000 0.432 280 K N 0.625 120.942 120.400 -0.138 0.000 2.025 280 K HA -0.109 4.211 4.320 0.000 0.000 0.207 280 K C 2.021 178.543 176.600 -0.130 0.000 1.049 280 K CA 1.625 57.848 56.287 -0.106 0.000 0.933 280 K CB -0.385 32.074 32.500 -0.067 0.000 0.714 280 K HN 0.204 nan 8.250 nan 0.000 0.438 281 A N 0.465 123.179 122.820 -0.177 0.000 1.969 281 A HA 0.010 4.330 4.320 0.000 0.000 0.218 281 A C 2.330 179.772 177.584 -0.236 0.000 1.169 281 A CA 1.804 53.748 52.037 -0.154 0.000 0.635 281 A CB -0.942 18.005 19.000 -0.088 0.000 0.810 281 A HN 0.428 nan 8.150 nan 0.000 0.445 282 A N -0.602 121.915 122.820 -0.505 0.000 1.972 282 A HA 0.034 4.355 4.320 0.000 0.000 0.219 282 A C 2.175 179.688 177.584 -0.119 0.000 1.169 282 A CA 1.813 53.606 52.037 -0.407 0.000 0.635 282 A CB -0.630 18.094 19.000 -0.460 0.000 0.810 282 A HN 0.362 nan 8.150 nan 0.000 0.446 283 V N 0.116 119.961 119.914 -0.116 0.000 2.379 283 V HA -0.150 3.970 4.120 0.000 0.000 0.243 283 V C 2.091 178.155 176.094 -0.050 0.000 1.035 283 V CA 1.858 64.117 62.300 -0.067 0.000 1.035 283 V CB -0.755 31.028 31.823 -0.066 0.000 0.673 283 V HN 0.438 nan 8.190 nan 0.000 0.457 284 D N 0.570 120.941 120.400 -0.048 0.000 2.158 284 D HA -0.193 4.447 4.640 0.000 0.000 0.197 284 D C 2.052 178.343 176.300 -0.015 0.000 0.995 284 D CA 1.981 55.962 54.000 -0.031 0.000 0.846 284 D CB -0.423 40.365 40.800 -0.020 0.000 0.941 284 D HN 0.686 nan 8.370 nan 0.000 0.456 285 C N 0.544 119.855 119.300 0.020 0.000 2.576 285 C HA 0.203 4.663 4.460 0.000 0.000 0.267 285 C C 1.245 176.236 174.990 0.001 0.000 1.364 285 C CA -0.180 58.863 59.018 0.042 0.000 1.723 285 C CB -1.805 26.020 27.740 0.141 0.000 1.778 285 C HN 0.201 nan 8.230 nan 0.000 0.572 286 T N -0.124 114.409 114.554 -0.035 0.000 2.918 286 T HA 0.541 4.891 4.350 0.000 0.000 0.283 286 T C 0.126 174.725 174.700 -0.168 0.000 1.001 286 T CA 0.074 62.120 62.100 -0.090 0.000 1.041 286 T CB 1.452 70.267 68.868 -0.089 0.000 1.028 286 T HN 1.018 nan 8.240 nan 0.000 0.511 287 V N 1.254 121.003 119.914 -0.275 0.000 2.924 287 V HA 0.363 4.483 4.120 0.000 0.000 0.305 287 V C 0.430 176.256 176.094 -0.447 0.000 1.073 287 V CA -1.062 60.993 62.300 -0.409 0.000 1.098 287 V CB -0.353 31.065 31.823 -0.675 0.000 1.000 287 V HN 0.747 nan 8.190 nan 0.000 0.484 288 L N 3.537 124.525 121.223 -0.392 0.000 2.475 288 L HA 0.541 4.881 4.340 0.000 0.000 0.253 288 L C 1.765 178.394 176.870 -0.401 0.000 1.198 288 L CA 1.433 56.094 54.840 -0.298 0.000 0.814 288 L CB 0.029 41.973 42.059 -0.192 0.000 1.134 288 L HN 1.201 nan 8.230 nan 0.000 0.478 289 G N 1.599 110.284 108.800 -0.193 0.000 2.990 289 G HA2 -0.329 3.631 3.960 0.000 0.000 0.225 289 G HA3 -0.329 3.631 3.960 0.000 0.000 0.225 289 G C 0.215 175.180 174.900 0.109 0.000 1.304 289 G CA 0.816 45.893 45.100 -0.040 0.000 0.816 289 G HN 0.905 nan 8.290 nan 0.000 0.528 290 W N 0.885 122.147 121.300 -0.064 0.000 1.762 290 W HA 0.665 5.325 4.660 0.000 0.000 0.260 290 W C 0.711 177.157 176.519 -0.122 0.000 0.846 290 W CA -0.376 56.920 57.345 -0.082 0.000 1.326 290 W CB -0.199 29.209 29.460 -0.086 0.000 1.010 290 W HN 0.748 nan 8.180 nan 0.000 0.482 291 G N 1.816 110.445 108.800 -0.286 0.000 2.380 291 G HA2 0.331 4.291 3.960 0.000 0.000 0.242 291 G HA3 0.331 4.291 3.960 0.000 0.000 0.242 291 G C -0.450 174.397 174.900 -0.089 0.000 1.298 291 G CA 0.334 45.293 45.100 -0.235 0.000 0.878 291 G HN 0.205 nan 8.290 nan 0.000 0.542 292 S N 0.307 115.969 115.700 -0.064 0.000 2.532 292 S HA 0.450 4.921 4.470 0.000 0.000 0.299 292 S C -0.610 174.034 174.600 0.072 0.000 1.105 292 S CA -0.781 57.441 58.200 0.037 0.000 1.018 292 S CB 1.091 64.373 63.200 0.138 0.000 1.021 292 S HN 0.925 nan 8.310 nan 0.000 0.483 293 C N 4.643 123.972 119.300 0.048 0.000 2.345 293 C HA 0.807 5.267 4.460 0.000 0.000 0.323 293 C C -0.088 174.925 174.990 0.038 0.000 1.276 293 C CA -0.058 58.985 59.018 0.040 0.000 1.543 293 C CB 0.060 27.799 27.740 -0.002 0.000 2.211 293 C HN 0.897 nan 8.230 nan 0.000 0.493 294 T N 5.555 120.137 114.554 0.045 0.000 2.770 294 T HA 0.395 4.745 4.350 0.000 0.000 0.283 294 T C -0.312 174.398 174.700 0.018 0.000 0.988 294 T CA -0.222 61.894 62.100 0.027 0.000 0.957 294 T CB 1.201 70.082 68.868 0.022 0.000 0.930 294 T HN 0.581 nan 8.240 nan 0.000 0.443 295 V N 5.034 124.954 119.914 0.010 0.000 2.488 295 V HA 0.196 4.316 4.120 0.000 0.000 0.277 295 V C 0.773 176.883 176.094 0.026 0.000 1.046 295 V CA 0.078 62.384 62.300 0.010 0.000 0.986 295 V CB 1.194 33.019 31.823 0.003 0.000 0.989 295 V HN 0.821 nan 8.190 nan 0.000 0.475 296 V N 3.893 123.827 119.914 0.033 0.000 3.001 296 V HA 0.387 4.507 4.120 0.000 0.000 0.228 296 V C 1.220 177.347 176.094 0.054 0.000 1.204 296 V CA 0.860 63.187 62.300 0.046 0.000 1.247 296 V CB -0.159 31.690 31.823 0.043 0.000 1.093 296 V HN 0.853 nan 8.190 nan 0.000 0.504 297 G N -0.332 108.498 108.800 0.051 0.000 2.451 297 G HA2 0.620 4.580 3.960 0.000 0.000 0.303 297 G HA3 0.620 4.580 3.960 0.000 0.000 0.303 297 G C -0.706 174.215 174.900 0.035 0.000 1.166 297 G CA 0.313 45.444 45.100 0.051 0.000 0.884 297 G HN 0.819 nan 8.290 nan 0.000 0.514 298 A N 1.273 124.113 122.820 0.033 0.000 2.550 298 A HA 0.548 4.868 4.320 0.000 0.000 0.282 298 A C 0.286 177.884 177.584 0.024 0.000 1.071 298 A CA -0.607 51.443 52.037 0.021 0.000 0.838 298 A CB 0.990 19.999 19.000 0.016 0.000 1.361 298 A HN 0.624 nan 8.150 nan 0.000 0.408 299 K N 1.058 121.472 120.400 0.024 0.000 2.352 299 K HA 0.243 4.563 4.320 0.000 0.000 0.194 299 K C 0.551 177.166 176.600 0.024 0.000 1.038 299 K CA 0.567 56.872 56.287 0.029 0.000 1.023 299 K CB 0.953 33.472 32.500 0.032 0.000 0.840 299 K HN 0.471 nan 8.250 nan 0.000 0.519 300 V N 0.868 120.790 119.914 0.014 0.000 2.881 300 V HA 0.116 4.237 4.120 0.000 0.000 0.316 300 V C -0.143 175.953 176.094 0.004 0.000 1.070 300 V CA -0.542 61.764 62.300 0.011 0.000 0.976 300 V CB 1.876 33.702 31.823 0.004 0.000 1.038 300 V HN 0.064 nan 8.190 nan 0.000 0.446 301 D N 2.226 122.627 120.400 0.003 0.000 2.289 301 D HA 0.121 4.761 4.640 0.000 0.000 0.207 301 D C 0.242 176.531 176.300 -0.018 0.000 0.966 301 D CA 0.902 54.896 54.000 -0.010 0.000 0.868 301 D CB 0.574 41.371 40.800 -0.005 0.000 0.943 301 D HN 0.748 nan 8.370 nan 0.000 0.514 302 E N -0.397 119.795 120.200 -0.013 0.000 2.449 302 E HA 0.500 4.850 4.350 0.000 0.000 0.278 302 E C -0.453 176.136 176.600 -0.019 0.000 0.992 302 E CA -0.724 55.666 56.400 -0.017 0.000 0.807 302 E CB 2.519 32.210 29.700 -0.015 0.000 1.350 302 E HN -0.093 nan 8.360 nan 0.000 0.462 303 M N -0.818 118.769 119.600 -0.022 0.000 2.501 303 M HA 0.591 5.072 4.480 0.000 0.000 0.293 303 M C -1.067 175.218 176.300 -0.025 0.000 1.192 303 M CA -0.814 54.469 55.300 -0.027 0.000 0.886 303 M CB 2.153 34.732 32.600 -0.034 0.000 1.710 303 M HN 0.426 nan 8.290 nan 0.000 0.457 304 T N 1.151 115.689 114.554 -0.026 0.000 2.770 304 T HA 0.696 5.046 4.350 0.000 0.000 0.283 304 T C -0.527 174.156 174.700 -0.027 0.000 0.988 304 T CA -0.684 61.401 62.100 -0.023 0.000 0.957 304 T CB 0.826 69.683 68.868 -0.019 0.000 0.930 304 T HN 0.581 nan 8.240 nan 0.000 0.443 305 I N 4.014 124.568 120.570 -0.025 0.000 2.378 305 I HA 0.423 4.593 4.170 0.000 0.000 0.291 305 I C -2.245 173.858 176.117 -0.024 0.000 0.992 305 I CA -3.149 58.135 61.300 -0.027 0.000 1.154 305 I CB 0.692 38.676 38.000 -0.028 0.000 1.315 305 I HN 0.490 nan 8.210 nan 0.000 0.448 306 P HA 0.194 nan 4.420 nan 0.000 0.271 306 P C 1.117 178.404 177.300 -0.021 0.000 1.216 306 P CA -0.137 62.950 63.100 -0.022 0.000 0.776 306 P CB 0.582 32.268 31.700 -0.023 0.000 0.881 307 T N -1.378 113.165 114.554 -0.018 0.000 2.746 307 T HA -0.164 4.186 4.350 0.000 0.000 0.267 307 T C 1.579 176.268 174.700 -0.018 0.000 1.039 307 T CA 1.516 63.606 62.100 -0.017 0.000 1.142 307 T CB -1.220 67.640 68.868 -0.014 0.000 0.866 307 T HN 0.261 nan 8.240 nan 0.000 0.444 308 V N 0.547 120.449 119.914 -0.019 0.000 2.720 308 V HA -0.126 3.995 4.120 0.000 0.000 0.256 308 V C 1.977 178.056 176.094 -0.025 0.000 1.082 308 V CA 1.884 64.172 62.300 -0.020 0.000 1.101 308 V CB -0.929 30.882 31.823 -0.020 0.000 0.693 308 V HN 0.189 nan 8.190 nan 0.000 0.479 309 D N 1.358 121.741 120.400 -0.028 0.000 2.117 309 D HA -0.103 4.538 4.640 0.000 0.000 0.198 309 D C 2.313 178.593 176.300 -0.034 0.000 0.982 309 D CA 2.006 55.985 54.000 -0.036 0.000 0.828 309 D CB -0.270 40.507 40.800 -0.037 0.000 0.967 309 D HN 0.626 nan 8.370 nan 0.000 0.464 310 V N -0.965 118.933 119.914 -0.027 0.000 2.591 310 V HA -0.019 4.101 4.120 0.000 0.000 0.249 310 V C 2.290 178.373 176.094 -0.017 0.000 1.053 310 V CA 0.694 62.981 62.300 -0.022 0.000 1.068 310 V CB -0.689 31.123 31.823 -0.018 0.000 0.689 310 V HN 0.068 nan 8.190 nan 0.000 0.462 311 I N 0.187 120.747 120.570 -0.017 0.000 2.361 311 I HA -0.148 4.022 4.170 0.000 0.000 0.251 311 I C 2.170 178.279 176.117 -0.014 0.000 1.133 311 I CA 1.653 62.945 61.300 -0.013 0.000 1.413 311 I CB -0.066 37.926 38.000 -0.013 0.000 1.073 311 I HN 0.290 nan 8.210 nan 0.000 0.424 312 L N -0.069 121.141 121.223 -0.023 0.000 2.612 312 L HA 0.186 4.527 4.340 0.000 0.000 0.230 312 L C 1.417 178.267 176.870 -0.033 0.000 1.140 312 L CA 0.622 55.445 54.840 -0.028 0.000 0.896 312 L CB -0.040 41.995 42.059 -0.040 0.000 1.065 312 L HN 0.485 nan 8.230 nan 0.000 0.447 313 G N -0.142 108.644 108.800 -0.024 0.000 2.255 313 G HA2 -0.193 3.767 3.960 0.000 0.000 0.196 313 G HA3 -0.193 3.767 3.960 0.000 0.000 0.196 313 G C 0.334 175.218 174.900 -0.027 0.000 0.998 313 G CA -0.640 44.451 45.100 -0.016 0.000 0.656 313 G HN 0.257 nan 8.290 nan 0.000 0.490 314 R N 1.115 121.588 120.500 -0.045 0.000 2.490 314 R HA 0.595 4.935 4.340 0.000 0.000 0.278 314 R C 0.397 176.685 176.300 -0.021 0.000 1.069 314 R CA 0.655 56.727 56.100 -0.047 0.000 1.080 314 R CB 1.149 31.413 30.300 -0.059 0.000 1.030 314 R HN 0.473 nan 8.270 nan 0.000 0.491 315 S N 1.540 117.234 115.700 -0.011 0.000 2.599 315 S HA 0.710 5.180 4.470 0.000 0.000 0.287 315 S C -0.729 173.872 174.600 0.001 0.000 1.105 315 S CA -0.902 57.298 58.200 0.000 0.000 0.899 315 S CB 1.483 64.693 63.200 0.016 0.000 1.100 315 S HN 0.315 nan 8.310 nan 0.000 0.482 316 I N 2.671 123.240 120.570 -0.002 0.000 2.582 316 I HA 0.602 4.773 4.170 0.000 0.000 0.292 316 I C -0.604 175.512 176.117 -0.003 0.000 1.066 316 I CA -0.259 61.038 61.300 -0.004 0.000 1.053 316 I CB 2.162 40.153 38.000 -0.015 0.000 1.241 316 I HN 0.975 nan 8.210 nan 0.000 0.421 317 N N 3.349 122.049 118.700 0.001 0.000 3.243 317 N HA 0.879 5.619 4.740 0.000 0.000 0.280 317 N C -0.992 174.518 175.510 0.001 0.000 1.545 317 N CA -0.745 52.304 53.050 -0.003 0.000 0.854 317 N CB 1.675 40.160 38.487 -0.002 0.000 1.612 317 N HN 0.699 nan 8.380 nan 0.000 0.577 318 G N -1.740 107.061 108.800 0.002 0.000 2.692 318 G HA2 0.544 4.504 3.960 0.000 0.000 0.291 318 G HA3 0.544 4.504 3.960 0.000 0.000 0.291 318 G C -1.652 173.266 174.900 0.031 0.000 1.423 318 G CA -0.475 44.635 45.100 0.016 0.000 0.843 318 G HN 0.622 nan 8.290 nan 0.000 0.486 319 T N -0.653 113.934 114.554 0.054 0.000 2.940 319 T HA 0.680 5.030 4.350 0.000 0.000 0.288 319 T C -1.726 173.107 174.700 0.221 0.000 1.033 319 T CA -0.473 61.677 62.100 0.083 0.000 1.033 319 T CB 1.026 69.900 68.868 0.009 0.000 1.079 319 T HN 0.515 nan 8.240 nan 0.000 0.496 320 F N 5.061 125.059 119.950 0.079 0.000 2.659 320 F HA 0.495 5.023 4.527 0.000 0.000 0.342 320 F C -0.377 175.593 175.800 0.283 0.000 1.168 320 F CA -1.248 56.873 58.000 0.202 0.000 1.003 320 F CB 0.538 39.640 39.000 0.170 0.000 1.267 320 F HN 0.746 nan 8.300 nan 0.000 0.463 321 F N 5.262 125.145 119.950 -0.110 0.000 3.074 321 F HA -0.174 4.353 4.527 0.000 0.000 0.287 321 F C 1.153 176.946 175.800 -0.011 0.000 0.932 321 F CA 1.132 59.036 58.000 -0.159 0.000 0.995 321 F CB -0.860 37.806 39.000 -0.557 0.000 0.966 321 F HN 1.147 nan 8.300 nan 0.000 0.721 322 G N 0.043 108.756 108.800 -0.146 0.000 2.186 322 G HA2 0.045 4.005 3.960 0.000 0.000 0.266 322 G HA3 0.045 4.005 3.960 0.000 0.000 0.266 322 G C 2.224 176.811 174.900 -0.522 0.000 0.982 322 G CA 1.208 46.114 45.100 -0.323 0.000 0.670 322 G HN 2.401 nan 8.290 nan 0.000 0.533 323 G N -2.307 106.350 108.800 -0.237 0.000 2.148 323 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 323 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 323 G C 0.340 175.091 174.900 -0.248 0.000 0.981 323 G CA 0.562 45.527 45.100 -0.225 0.000 0.670 323 G HN 1.168 nan 8.290 nan 0.000 0.528 324 W N 0.823 122.090 121.300 -0.056 0.000 2.315 324 W HA 0.588 5.248 4.660 0.000 0.000 0.316 324 W C 0.778 177.320 176.519 0.037 0.000 1.211 324 W CA -1.019 56.300 57.345 -0.045 0.000 1.201 324 W CB 0.772 30.145 29.460 -0.146 0.000 1.184 324 W HN -0.207 nan 8.180 nan 0.000 0.544 325 K N 3.086 123.651 120.400 0.276 0.000 2.237 325 K HA -0.005 4.315 4.320 0.000 0.000 0.283 325 K C 1.294 177.965 176.600 0.119 0.000 1.080 325 K CA 0.242 56.624 56.287 0.159 0.000 0.965 325 K CB 0.617 33.191 32.500 0.124 0.000 1.098 325 K HN 0.731 nan 8.250 nan 0.000 0.434 326 S N 1.943 117.651 115.700 0.014 0.000 2.404 326 S HA -0.231 4.239 4.470 0.000 0.000 0.230 326 S C 1.910 176.370 174.600 -0.234 0.000 1.046 326 S CA 1.840 59.857 58.200 -0.306 0.000 1.135 326 S CB -0.628 61.994 63.200 -0.963 0.000 1.056 326 S HN 0.312 nan 8.310 nan 0.000 0.426 327 V N 3.032 122.932 119.914 -0.023 0.000 2.392 327 V HA -0.174 3.946 4.120 0.000 0.000 0.249 327 V C 2.430 178.598 176.094 0.123 0.000 1.059 327 V CA 2.288 64.698 62.300 0.182 0.000 1.051 327 V CB -0.921 31.033 31.823 0.219 0.000 0.658 327 V HN 0.517 nan 8.190 nan 0.000 0.455 328 D N -0.599 119.850 120.400 0.082 0.000 2.183 328 D HA -0.036 4.604 4.640 0.000 0.000 0.205 328 D C 2.397 178.731 176.300 0.057 0.000 0.962 328 D CA 1.288 55.332 54.000 0.074 0.000 0.849 328 D CB 0.072 40.918 40.800 0.076 0.000 0.978 328 D HN 0.391 nan 8.370 nan 0.000 0.488 329 S N 0.057 115.783 115.700 0.043 0.000 2.406 329 S HA -0.025 4.445 4.470 0.000 0.000 0.224 329 S C 2.328 176.845 174.600 -0.139 0.000 1.030 329 S CA 0.066 58.242 58.200 -0.040 0.000 0.958 329 S CB 0.128 63.323 63.200 -0.009 0.000 0.811 329 S HN 0.028 nan 8.310 nan 0.000 0.489 330 V N 3.064 122.933 119.914 -0.074 0.000 2.324 330 V HA -0.146 3.974 4.120 0.000 0.000 0.250 330 V C -0.755 175.354 176.094 0.024 0.000 1.060 330 V CA 1.915 64.205 62.300 -0.017 0.000 1.042 330 V CB -1.648 30.271 31.823 0.160 0.000 0.650 330 V HN 0.333 nan 8.190 nan 0.000 0.450 331 P HA -0.094 nan 4.420 nan 0.000 0.215 331 P C 1.296 178.612 177.300 0.027 0.000 1.153 331 P CA 1.310 64.443 63.100 0.055 0.000 0.853 331 P CB -0.135 31.601 31.700 0.060 0.000 0.788 332 N N -0.797 117.904 118.700 0.002 0.000 2.223 332 N HA -0.079 4.661 4.740 0.000 0.000 0.185 332 N C 1.709 177.223 175.510 0.006 0.000 1.016 332 N CA 0.972 54.023 53.050 0.001 0.000 0.863 332 N CB -0.855 37.630 38.487 -0.002 0.000 0.983 332 N HN 0.206 nan 8.380 nan 0.000 0.429 333 L N 0.076 121.282 121.223 -0.028 0.000 2.093 333 L HA -0.063 4.278 4.340 0.000 0.000 0.208 333 L C 2.139 179.091 176.870 0.137 0.000 1.085 333 L CA 0.540 55.422 54.840 0.071 0.000 0.755 333 L CB -0.324 41.716 42.059 -0.031 0.000 0.904 333 L HN -0.042 nan 8.230 nan 0.000 0.435 334 V N -0.852 119.110 119.914 0.080 0.000 2.343 334 V HA -0.268 3.852 4.120 0.000 0.000 0.247 334 V C 2.546 178.683 176.094 0.072 0.000 1.051 334 V CA 2.024 64.382 62.300 0.096 0.000 1.036 334 V CB -0.251 31.619 31.823 0.078 0.000 0.654 334 V HN 0.385 nan 8.190 nan 0.000 0.451 335 S N -0.318 115.400 115.700 0.031 0.000 2.383 335 S HA -0.187 4.283 4.470 0.000 0.000 0.227 335 S C 1.711 176.276 174.600 -0.058 0.000 1.026 335 S CA 1.330 59.525 58.200 -0.009 0.000 0.981 335 S CB -0.366 62.831 63.200 -0.004 0.000 0.818 335 S HN 0.609 nan 8.310 nan 0.000 0.472 336 D N 0.287 120.647 120.400 -0.065 0.000 2.144 336 D HA -0.095 4.545 4.640 0.000 0.000 0.199 336 D C 1.590 177.628 176.300 -0.437 0.000 0.984 336 D CA 0.902 54.774 54.000 -0.214 0.000 0.834 336 D CB -0.340 40.363 40.800 -0.161 0.000 0.955 336 D HN 0.432 nan 8.370 nan 0.000 0.465 337 Y N 2.105 122.100 120.300 -0.508 0.000 2.181 337 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 337 Y C 1.889 177.619 175.900 -0.283 0.000 1.146 337 Y CA 1.264 59.076 58.100 -0.481 0.000 1.164 337 Y CB 0.000 38.344 38.460 -0.193 0.000 0.982 337 Y HN -0.231 nan 8.280 nan 0.000 0.515 338 K N 0.383 120.623 120.400 -0.266 0.000 2.032 338 K HA -0.163 4.157 4.320 0.000 0.000 0.209 338 K C 1.325 177.761 176.600 -0.273 0.000 1.048 338 K CA 1.493 57.605 56.287 -0.291 0.000 0.927 338 K CB -0.738 31.675 32.500 -0.146 0.000 0.712 338 K HN 0.396 nan 8.250 nan 0.000 0.441 339 N N 1.642 120.209 118.700 -0.222 0.000 2.515 339 N HA -0.056 4.684 4.740 0.000 0.000 0.191 339 N C -0.353 175.032 175.510 -0.208 0.000 1.182 339 N CA 0.252 53.194 53.050 -0.181 0.000 0.879 339 N CB 0.121 38.528 38.487 -0.133 0.000 0.984 339 N HN 0.069 nan 8.380 nan 0.000 0.453 340 K N -0.361 119.866 120.400 -0.289 0.000 3.117 340 K HA -0.222 4.098 4.320 0.000 0.000 0.269 340 K C 0.851 177.316 176.600 -0.225 0.000 1.098 340 K CA 0.404 56.539 56.287 -0.253 0.000 0.785 340 K CB -1.719 30.680 32.500 -0.168 0.000 1.242 340 K HN 0.401 nan 8.250 nan 0.000 0.491 341 K N 0.107 120.281 120.400 -0.378 0.000 2.288 341 K HA -0.051 4.270 4.320 0.000 0.000 0.201 341 K C 0.255 176.764 176.600 -0.152 0.000 1.048 341 K CA 1.148 57.258 56.287 -0.295 0.000 0.956 341 K CB 0.203 32.491 32.500 -0.354 0.000 0.746 341 K HN 0.261 nan 8.250 nan 0.000 0.461 342 F N -2.316 117.661 119.950 0.046 0.000 2.703 342 F HA 0.343 4.871 4.527 0.000 0.000 0.308 342 F C -1.595 174.227 175.800 0.036 0.000 1.126 342 F CA -2.246 55.770 58.000 0.026 0.000 0.959 342 F CB 0.540 39.528 39.000 -0.021 0.000 1.297 342 F HN -0.332 nan 8.300 nan 0.000 0.441 343 D N 2.145 122.719 120.400 0.290 0.000 2.427 343 D HA 0.395 5.035 4.640 0.000 0.000 0.226 343 D C 0.607 176.961 176.300 0.089 0.000 1.076 343 D CA -0.287 53.844 54.000 0.219 0.000 0.849 343 D CB 1.232 42.113 40.800 0.136 0.000 1.052 343 D HN 0.715 nan 8.370 nan 0.000 0.515 344 L N 2.431 123.639 121.223 -0.025 0.000 2.376 344 L HA -0.039 4.301 4.340 0.000 0.000 0.219 344 L C 1.799 178.609 176.870 -0.101 0.000 1.133 344 L CA 0.405 55.093 54.840 -0.255 0.000 0.816 344 L CB -0.022 41.663 42.059 -0.623 0.000 0.933 344 L HN 0.443 nan 8.230 nan 0.000 0.449 345 D N 0.621 121.027 120.400 0.010 0.000 2.144 345 D HA -0.158 4.482 4.640 0.000 0.000 0.199 345 D C 2.046 178.351 176.300 0.008 0.000 0.984 345 D CA 1.242 55.256 54.000 0.023 0.000 0.834 345 D CB 0.215 41.050 40.800 0.058 0.000 0.955 345 D HN 0.223 nan 8.370 nan 0.000 0.465 346 L N 0.566 121.799 121.223 0.017 0.000 2.450 346 L HA -0.094 4.247 4.340 0.000 0.000 0.224 346 L C 2.231 179.107 176.870 0.010 0.000 1.149 346 L CA 0.600 55.450 54.840 0.017 0.000 0.816 346 L CB -0.283 41.796 42.059 0.034 0.000 0.932 346 L HN 0.081 nan 8.230 nan 0.000 0.449 347 L N -1.526 119.697 121.223 0.000 0.000 2.558 347 L HA 0.071 4.411 4.340 0.000 0.000 0.225 347 L C 0.218 177.090 176.870 0.004 0.000 1.128 347 L CA -0.189 54.655 54.840 0.008 0.000 0.868 347 L CB 0.029 42.089 42.059 0.001 0.000 1.006 347 L HN -0.083 nan 8.230 nan 0.000 0.454 348 V N 0.028 119.937 119.914 -0.009 0.000 2.370 348 V HA 0.133 4.253 4.120 0.000 0.000 0.279 348 V C 1.118 177.186 176.094 -0.044 0.000 1.029 348 V CA 0.121 62.415 62.300 -0.011 0.000 0.870 348 V CB 1.116 32.933 31.823 -0.009 0.000 0.984 348 V HN 0.310 nan 8.190 nan 0.000 0.451 349 T N -0.199 114.315 114.554 -0.067 0.000 2.971 349 T HA 0.277 4.627 4.350 0.000 0.000 0.252 349 T C 0.527 174.929 174.700 -0.496 0.000 1.022 349 T CA 0.241 62.196 62.100 -0.243 0.000 0.980 349 T CB 0.209 68.938 68.868 -0.233 0.000 1.044 349 T HN 0.620 nan 8.240 nan 0.000 0.501 350 H N 0.260 119.330 119.070 0.001 0.000 3.008 350 H HA 0.754 5.310 4.556 0.000 0.000 0.354 350 H C -1.351 173.974 175.328 -0.006 0.000 1.252 350 H CA -0.811 55.235 56.048 -0.005 0.000 1.117 350 H CB 2.115 31.871 29.762 -0.010 0.000 1.857 350 H HN 0.356 nan 8.280 nan 0.000 0.547 351 A N 2.207 125.107 122.820 0.133 0.000 2.427 351 A HA 0.699 5.019 4.320 0.000 0.000 0.298 351 A C -1.359 176.249 177.584 0.039 0.000 1.036 351 A CA -0.423 51.652 52.037 0.063 0.000 0.701 351 A CB 1.188 20.212 19.000 0.040 0.000 1.250 351 A HN 0.459 nan 8.150 nan 0.000 0.412 352 L N 1.397 122.625 121.223 0.007 0.000 2.568 352 L HA 0.519 4.860 4.340 0.000 0.000 0.257 352 L C -2.743 174.103 176.870 -0.041 0.000 1.024 352 L CA -2.190 52.636 54.840 -0.023 0.000 0.854 352 L CB 2.824 44.852 42.059 -0.053 0.000 1.460 352 L HN 0.408 nan 8.230 nan 0.000 0.409 353 P HA 0.099 nan 4.420 nan 0.000 0.275 353 P C 0.203 177.451 177.300 -0.087 0.000 1.227 353 P CA -0.245 62.827 63.100 -0.047 0.000 0.781 353 P CB 0.433 32.112 31.700 -0.035 0.000 0.906 354 F N 3.442 123.222 119.950 -0.283 0.000 2.192 354 F HA -0.249 4.278 4.527 0.000 0.000 0.301 354 F C 1.718 177.360 175.800 -0.263 0.000 1.079 354 F CA 1.748 59.510 58.000 -0.398 0.000 1.303 354 F CB -0.221 38.350 39.000 -0.716 0.000 1.024 354 F HN 0.305 nan 8.300 nan 0.000 0.494 355 E N -0.488 119.579 120.200 -0.222 0.000 2.160 355 E HA -0.162 4.189 4.350 0.000 0.000 0.195 355 E C 1.976 178.403 176.600 -0.289 0.000 0.991 355 E CA 1.345 57.600 56.400 -0.243 0.000 0.810 355 E CB -0.847 28.800 29.700 -0.089 0.000 0.742 355 E HN 0.358 nan 8.360 nan 0.000 0.466 356 S N 1.032 116.581 115.700 -0.252 0.000 2.660 356 S HA 0.145 4.615 4.470 0.000 0.000 0.227 356 S C 1.567 176.001 174.600 -0.276 0.000 0.948 356 S CA -0.278 57.790 58.200 -0.219 0.000 0.948 356 S CB -0.300 62.810 63.200 -0.150 0.000 0.779 356 S HN 0.247 nan 8.310 nan 0.000 0.487 357 I N 2.359 122.674 120.570 -0.425 0.000 2.229 357 I HA -0.346 3.825 4.170 0.000 0.000 0.250 357 I C 1.756 177.677 176.117 -0.326 0.000 1.096 357 I CA 1.438 62.461 61.300 -0.462 0.000 1.358 357 I CB -0.093 37.444 38.000 -0.771 0.000 1.047 357 I HN 0.283 nan 8.210 nan 0.000 0.422 358 N N 0.990 119.522 118.700 -0.280 0.000 2.289 358 N HA -0.182 4.558 4.740 0.000 0.000 0.184 358 N C 1.286 176.704 175.510 -0.152 0.000 1.016 358 N CA 1.475 54.409 53.050 -0.193 0.000 0.872 358 N CB -0.374 38.018 38.487 -0.158 0.000 0.973 358 N HN 0.536 nan 8.380 nan 0.000 0.433 359 D N 0.738 121.043 120.400 -0.159 0.000 2.194 359 D HA 0.012 4.652 4.640 0.000 0.000 0.204 359 D C 1.779 177.990 176.300 -0.147 0.000 0.964 359 D CA 0.466 54.382 54.000 -0.139 0.000 0.846 359 D CB 0.012 40.730 40.800 -0.137 0.000 0.962 359 D HN 0.181 nan 8.370 nan 0.000 0.490 360 A N 0.927 123.652 122.820 -0.158 0.000 1.969 360 A HA -0.090 4.231 4.320 0.000 0.000 0.218 360 A C 2.306 179.832 177.584 -0.097 0.000 1.169 360 A CA 0.625 52.580 52.037 -0.136 0.000 0.635 360 A CB -0.549 18.377 19.000 -0.124 0.000 0.810 360 A HN 0.154 nan 8.150 nan 0.000 0.445 361 I N -0.224 120.285 120.570 -0.101 0.000 2.315 361 I HA -0.206 3.964 4.170 0.000 0.000 0.248 361 I C 1.767 177.854 176.117 -0.050 0.000 1.117 361 I CA 1.299 62.562 61.300 -0.062 0.000 1.404 361 I CB -0.402 37.556 38.000 -0.071 0.000 1.071 361 I HN 0.278 nan 8.210 nan 0.000 0.419 362 D N 0.949 121.308 120.400 -0.069 0.000 2.117 362 D HA -0.126 4.515 4.640 0.000 0.000 0.198 362 D C 2.394 178.661 176.300 -0.055 0.000 0.982 362 D CA 1.182 55.148 54.000 -0.057 0.000 0.828 362 D CB -0.218 40.542 40.800 -0.067 0.000 0.967 362 D HN 0.287 nan 8.370 nan 0.000 0.464 363 L N 0.379 121.553 121.223 -0.082 0.000 2.042 363 L HA -0.186 4.154 4.340 0.000 0.000 0.210 363 L C 2.630 179.482 176.870 -0.030 0.000 1.076 363 L CA 0.997 55.788 54.840 -0.083 0.000 0.749 363 L CB -0.316 41.640 42.059 -0.172 0.000 0.893 363 L HN 0.061 nan 8.230 nan 0.000 0.432 364 M N -0.391 119.199 119.600 -0.017 0.000 2.200 364 M HA -0.201 4.279 4.480 0.000 0.000 0.265 364 M C 2.187 178.497 176.300 0.016 0.000 1.066 364 M CA 1.658 56.967 55.300 0.015 0.000 1.127 364 M CB 0.020 32.638 32.600 0.029 0.000 1.379 364 M HN -0.024 nan 8.290 nan 0.000 0.420 365 K N 0.055 120.458 120.400 0.005 0.000 2.362 365 K HA -0.123 4.197 4.320 0.000 0.000 0.200 365 K C 0.884 177.487 176.600 0.004 0.000 1.046 365 K CA 1.145 57.436 56.287 0.007 0.000 0.952 365 K CB 0.116 32.616 32.500 -0.001 0.000 0.753 365 K HN 0.501 nan 8.250 nan 0.000 0.466 366 E N -0.977 119.222 120.200 -0.002 0.000 2.476 366 E HA 0.078 4.428 4.350 0.000 0.000 0.196 366 E C 0.390 176.992 176.600 0.004 0.000 1.029 366 E CA 0.132 56.531 56.400 -0.003 0.000 0.896 366 E CB 0.874 30.567 29.700 -0.012 0.000 1.012 366 E HN 0.375 nan 8.360 nan 0.000 0.475 367 G N 2.428 111.235 108.800 0.012 0.000 2.283 367 G HA2 -0.359 3.602 3.960 0.000 0.000 0.280 367 G HA3 -0.359 3.602 3.960 0.000 0.000 0.280 367 G C 0.594 175.505 174.900 0.019 0.000 1.029 367 G CA 0.755 45.865 45.100 0.016 0.000 0.840 367 G HN 0.269 nan 8.290 nan 0.000 0.505 368 K N -0.222 120.196 120.400 0.030 0.000 2.397 368 K HA 0.337 4.657 4.320 0.000 0.000 0.202 368 K C 0.974 177.640 176.600 0.111 0.000 1.022 368 K CA 0.665 56.984 56.287 0.052 0.000 1.141 368 K CB 0.466 32.992 32.500 0.043 0.000 0.857 368 K HN 0.624 nan 8.250 nan 0.000 0.514 369 S N -1.432 114.327 115.700 0.099 0.000 2.656 369 S HA 0.449 4.920 4.470 0.000 0.000 0.273 369 S C 0.144 174.797 174.600 0.089 0.000 1.168 369 S CA -0.966 57.319 58.200 0.142 0.000 0.817 369 S CB 1.095 64.434 63.200 0.232 0.000 1.146 369 S HN -0.169 nan 8.310 nan 0.000 0.475 370 I N -0.242 120.380 120.570 0.086 0.000 3.523 370 I HA 0.461 4.631 4.170 0.000 0.000 0.244 370 I C 0.295 176.457 176.117 0.075 0.000 1.110 370 I CA 0.527 61.867 61.300 0.066 0.000 1.517 370 I CB -0.404 37.625 38.000 0.047 0.000 1.505 370 I HN 0.546 nan 8.210 nan 0.000 0.460 371 R N 0.505 121.050 120.500 0.076 0.000 2.604 371 R HA 0.511 4.851 4.340 0.000 0.000 0.281 371 R C -1.190 175.164 176.300 0.091 0.000 1.020 371 R CA -0.331 55.814 56.100 0.076 0.000 0.899 371 R CB 2.082 32.416 30.300 0.056 0.000 1.205 371 R HN 0.027 nan 8.270 nan 0.000 0.450 372 T N 3.533 118.142 114.554 0.091 0.000 2.786 372 T HA 0.452 4.802 4.350 0.000 0.000 0.283 372 T C 0.309 175.046 174.700 0.063 0.000 0.992 372 T CA -0.566 61.592 62.100 0.096 0.000 0.954 372 T CB 0.990 69.899 68.868 0.069 0.000 0.934 372 T HN 0.203 nan 8.240 nan 0.000 0.440 373 I N 4.603 125.207 120.570 0.056 0.000 2.352 373 I HA 0.293 4.464 4.170 0.000 0.000 0.290 373 I C 0.050 176.183 176.117 0.026 0.000 1.036 373 I CA -0.425 60.901 61.300 0.042 0.000 1.336 373 I CB 0.375 38.396 38.000 0.035 0.000 1.407 373 I HN 0.486 nan 8.210 nan 0.000 0.497 374 L N 6.509 127.747 121.223 0.024 0.000 2.317 374 L HA 0.560 4.901 4.340 0.000 0.000 0.281 374 L C 0.140 176.980 176.870 -0.051 0.000 1.024 374 L CA -0.262 54.569 54.840 -0.015 0.000 0.810 374 L CB 1.893 43.955 42.059 0.005 0.000 1.240 374 L HN 0.545 nan 8.230 nan 0.000 0.427 375 T N 1.442 115.938 114.554 -0.097 0.000 2.900 375 T HA 0.595 4.945 4.350 0.000 0.000 0.295 375 T C -0.514 174.086 174.700 -0.166 0.000 1.044 375 T CA -0.447 61.605 62.100 -0.080 0.000 0.995 375 T CB 1.423 70.301 68.868 0.018 0.000 1.072 375 T HN 0.059 nan 8.240 nan 0.000 0.473 376 F N 0.000 119.930 119.950 -0.033 0.000 2.286 376 F HA 0.000 4.527 4.527 0.000 0.000 0.279 376 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 376 F CB 0.000 38.906 39.000 -0.157 0.000 1.145 376 F HN 0.000 nan 8.300 nan 0.000 0.574