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 2f7a_1_A DATA FIRST_RESID 84 DATA SEQUENCE RIASVEKTIR IGFVGSLLFG LLPRIIHLYR QAHPNLRIEL YEMGTKAQTE DATA SEQUENCE ALKEGRIDAG FGRLKISDPA IKRTLLRNER LMVAVHASHP LNQMKDKGVH DATA SEQUENCE LNDLIDEKIL LYPSSPKPNF STHVMNIFSD HGLEPTKINE VREVQLALGL DATA SEQUENCE VAAGEGISLV PASTQSIQLF NLSYVPLLDP DAITPIYIAV RNMEESTYIY DATA SEQUENCE SLYETIRQIY AYEGFTEPPN WLEHHHHH 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 84 R HA 0.000 nan 4.340 nan 0.000 0.208 84 R C 0.000 176.296 176.300 -0.007 0.000 0.893 84 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 84 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 85 I N 3.619 124.185 120.570 -0.006 0.000 2.696 85 I HA 0.346 4.515 4.170 -0.002 0.000 0.284 85 I C 1.008 177.119 176.117 -0.011 0.000 1.129 85 I CA -0.103 61.192 61.300 -0.008 0.000 1.410 85 I CB 1.230 39.227 38.000 -0.006 0.000 1.399 85 I HN 0.264 nan 8.210 nan 0.000 0.579 86 A N 4.343 127.153 122.820 -0.016 0.000 2.407 86 A HA 0.473 4.792 4.320 -0.002 0.000 0.248 86 A C 0.509 178.078 177.584 -0.025 0.000 1.082 86 A CA -0.389 51.634 52.037 -0.024 0.000 0.785 86 A CB -0.041 18.939 19.000 -0.032 0.000 1.020 86 A HN 0.837 nan 8.150 nan 0.000 0.489 87 S N 1.040 116.722 115.700 -0.030 0.000 2.585 87 S HA 0.254 4.723 4.470 -0.002 0.000 0.273 87 S C 1.220 175.793 174.600 -0.044 0.000 1.339 87 S CA -0.195 57.987 58.200 -0.029 0.000 1.028 87 S CB 0.958 64.144 63.200 -0.023 0.000 0.906 87 S HN 1.801 nan 8.310 nan 0.000 0.528 88 V N -0.801 119.092 119.914 -0.034 0.000 2.626 88 V HA -0.055 4.064 4.120 -0.002 0.000 0.252 88 V C 2.160 178.214 176.094 -0.068 0.000 1.067 88 V CA 1.913 64.189 62.300 -0.040 0.000 1.081 88 V CB -1.382 30.427 31.823 -0.023 0.000 0.686 88 V HN 0.855 nan 8.190 nan 0.000 0.468 89 E N 0.938 121.101 120.200 -0.062 0.000 2.077 89 E HA -0.090 4.259 4.350 -0.002 0.000 0.193 89 E C 1.656 178.100 176.600 -0.260 0.000 0.989 89 E CA 1.043 57.395 56.400 -0.081 0.000 0.800 89 E CB -0.126 29.575 29.700 0.001 0.000 0.746 89 E HN 0.508 nan 8.360 nan 0.000 0.452 90 K N 0.315 120.577 120.400 -0.230 0.000 2.596 90 K HA 0.168 4.487 4.320 -0.002 0.000 0.211 90 K C -0.441 176.002 176.600 -0.261 0.000 1.046 90 K CA 0.108 56.195 56.287 -0.333 0.000 1.202 90 K CB 0.423 32.826 32.500 -0.161 0.000 0.925 90 K HN -0.057 nan 8.250 nan 0.000 0.486 91 T N 1.440 115.864 114.554 -0.216 0.000 2.779 91 T HA 0.536 4.885 4.350 -0.002 0.000 0.280 91 T C -0.340 174.288 174.700 -0.119 0.000 0.987 91 T CA -0.470 61.556 62.100 -0.123 0.000 0.966 91 T CB 1.070 69.906 68.868 -0.054 0.000 0.933 91 T HN -0.093 nan 8.240 nan 0.000 0.442 92 I N 3.396 123.935 120.570 -0.052 0.000 2.436 92 I HA 0.425 4.594 4.170 -0.002 0.000 0.289 92 I C 0.179 176.359 176.117 0.104 0.000 1.010 92 I CA -0.546 60.764 61.300 0.017 0.000 1.098 92 I CB 1.624 39.672 38.000 0.080 0.000 1.266 92 I HN 0.344 nan 8.210 nan 0.000 0.434 93 R N 6.657 127.229 120.500 0.120 0.000 2.387 93 R HA 0.740 5.079 4.340 -0.002 0.000 0.314 93 R C -1.057 175.376 176.300 0.221 0.000 0.958 93 R CA -0.669 55.567 56.100 0.226 0.000 0.846 93 R CB 1.847 32.262 30.300 0.192 0.000 1.147 93 R HN 0.513 nan 8.270 nan 0.000 0.447 94 I N 1.752 122.516 120.570 0.323 0.000 2.410 94 I HA 0.308 4.477 4.170 -0.002 0.000 0.286 94 I C 0.505 176.886 176.117 0.440 0.000 1.009 94 I CA -0.644 60.853 61.300 0.329 0.000 1.111 94 I CB 2.159 40.358 38.000 0.331 0.000 1.262 94 I HN 0.668 nan 8.210 nan 0.000 0.443 95 G N 5.999 115.004 108.800 0.341 0.000 2.420 95 G HA2 0.652 4.611 3.960 -0.002 0.000 0.284 95 G HA3 0.652 4.611 3.960 -0.002 0.000 0.284 95 G C -1.027 174.123 174.900 0.416 0.000 1.177 95 G CA -0.201 45.072 45.100 0.289 0.000 0.841 95 G HN 0.570 nan 8.290 nan 0.000 0.527 96 F N 0.135 120.193 119.950 0.179 0.000 2.641 96 F HA 0.621 5.147 4.527 -0.002 0.000 0.308 96 F C -0.805 175.047 175.800 0.085 0.000 1.105 96 F CA -1.570 56.527 58.000 0.162 0.000 0.964 96 F CB 1.097 40.150 39.000 0.089 0.000 1.294 96 F HN 0.402 nan 8.300 nan 0.000 0.442 97 V N 3.087 123.089 119.914 0.147 0.000 2.614 97 V HA 0.315 4.434 4.120 -0.002 0.000 0.291 97 V C 1.395 177.563 176.094 0.123 0.000 1.049 97 V CA 0.663 62.988 62.300 0.041 0.000 1.038 97 V CB 1.051 32.921 31.823 0.077 0.000 0.980 97 V HN 1.147 nan 8.190 nan 0.000 0.481 98 G N 2.939 111.741 108.800 0.003 0.000 2.442 98 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.219 98 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.219 98 G C 1.670 176.490 174.900 -0.134 0.000 1.141 98 G CA 1.195 46.311 45.100 0.027 0.000 0.763 98 G HN 0.855 nan 8.290 nan 0.000 0.554 99 S N 0.587 116.209 115.700 -0.130 0.000 2.442 99 S HA 0.048 4.517 4.470 -0.002 0.000 0.236 99 S C 2.203 176.673 174.600 -0.216 0.000 1.007 99 S CA 0.770 58.837 58.200 -0.222 0.000 0.965 99 S CB -0.325 62.879 63.200 0.006 0.000 0.773 99 S HN 0.318 nan 8.310 nan 0.000 0.504 100 L N 0.608 121.781 121.223 -0.084 0.000 2.353 100 L HA 0.054 4.393 4.340 -0.002 0.000 0.220 100 L C 2.136 178.911 176.870 -0.159 0.000 1.133 100 L CA 0.668 55.474 54.840 -0.057 0.000 0.798 100 L CB -0.705 41.365 42.059 0.018 0.000 0.922 100 L HN 0.344 nan 8.230 nan 0.000 0.445 101 L N -1.250 119.798 121.223 -0.291 0.000 2.362 101 L HA -0.155 4.184 4.340 -0.002 0.000 0.219 101 L C 1.938 178.692 176.870 -0.192 0.000 1.134 101 L CA 0.754 55.401 54.840 -0.321 0.000 0.807 101 L CB -0.337 41.508 42.059 -0.357 0.000 0.927 101 L HN 0.203 nan 8.230 nan 0.000 0.447 102 F N -0.511 119.425 119.950 -0.025 0.000 2.743 102 F HA 0.164 4.690 4.527 -0.001 0.000 0.297 102 F C 1.788 177.565 175.800 -0.038 0.000 1.131 102 F CA 0.042 58.023 58.000 -0.032 0.000 1.426 102 F CB -0.890 38.091 39.000 -0.032 0.000 1.116 102 F HN -0.072 nan 8.300 nan 0.000 0.583 103 G N -0.280 108.587 108.800 0.111 0.000 3.392 103 G HA2 0.317 4.276 3.960 -0.002 0.000 0.188 103 G HA3 0.317 4.276 3.960 -0.002 0.000 0.188 103 G C 0.875 175.799 174.900 0.041 0.000 1.485 103 G CA -0.362 44.780 45.100 0.069 0.000 0.943 103 G HN 0.071 nan 8.290 nan 0.000 0.627 104 L N 0.339 121.593 121.223 0.052 0.000 2.509 104 L HA 0.194 4.533 4.340 -0.002 0.000 0.222 104 L C 2.520 179.396 176.870 0.011 0.000 1.123 104 L CA -0.063 54.821 54.840 0.074 0.000 0.856 104 L CB -0.127 42.039 42.059 0.179 0.000 0.985 104 L HN 0.273 nan 8.230 nan 0.000 0.456 105 L N 1.661 122.831 121.223 -0.088 0.000 2.012 105 L HA -0.087 4.252 4.340 -0.002 0.000 0.210 105 L C -0.460 176.288 176.870 -0.204 0.000 1.073 105 L CA 2.229 56.921 54.840 -0.245 0.000 0.748 105 L CB -1.380 40.435 42.059 -0.406 0.000 0.891 105 L HN 0.077 nan 8.230 nan 0.000 0.431 106 P HA -0.195 nan 4.420 nan 0.000 0.215 106 P C 1.351 178.646 177.300 -0.008 0.000 1.153 106 P CA 1.872 64.906 63.100 -0.109 0.000 0.853 106 P CB -0.260 31.383 31.700 -0.095 0.000 0.788 107 R N -0.185 120.326 120.500 0.019 0.000 2.115 107 R HA -0.006 4.333 4.340 -0.002 0.000 0.226 107 R C 2.048 178.426 176.300 0.130 0.000 1.100 107 R CA 1.205 57.355 56.100 0.083 0.000 0.980 107 R CB -1.378 28.969 30.300 0.077 0.000 0.875 107 R HN 0.159 nan 8.270 nan 0.000 0.445 108 I N 1.406 122.024 120.570 0.081 0.000 2.142 108 I HA -0.270 3.899 4.170 -0.002 0.000 0.240 108 I C 2.445 178.623 176.117 0.102 0.000 1.078 108 I CA 1.487 62.837 61.300 0.084 0.000 1.343 108 I CB -0.233 37.774 38.000 0.011 0.000 1.046 108 I HN 0.125 nan 8.210 nan 0.000 0.405 109 I N -0.133 120.462 120.570 0.041 0.000 2.179 109 I HA -0.353 3.816 4.170 -0.002 0.000 0.242 109 I C 2.663 178.876 176.117 0.160 0.000 1.088 109 I CA 1.662 63.018 61.300 0.092 0.000 1.357 109 I CB -0.614 37.377 38.000 -0.015 0.000 1.051 109 I HN 0.268 nan 8.210 nan 0.000 0.409 110 H N 0.752 119.855 119.070 0.055 0.000 2.319 110 H HA -0.248 4.307 4.556 -0.001 0.000 0.297 110 H C 1.965 177.352 175.328 0.098 0.000 1.097 110 H CA 2.055 58.139 56.048 0.059 0.000 1.285 110 H CB -0.078 29.706 29.762 0.035 0.000 1.368 110 H HN 0.155 nan 8.280 nan 0.000 0.495 111 L N -0.376 120.980 121.223 0.222 0.000 2.046 111 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 111 L C 2.051 179.047 176.870 0.209 0.000 1.077 111 L CA 1.822 56.780 54.840 0.197 0.000 0.747 111 L CB -1.315 40.882 42.059 0.229 0.000 0.896 111 L HN 0.378 nan 8.230 nan 0.000 0.432 112 Y N 0.596 120.956 120.300 0.100 0.000 2.114 112 Y HA -0.281 4.267 4.550 -0.002 0.000 0.282 112 Y C 2.770 178.754 175.900 0.140 0.000 1.165 112 Y CA 2.088 60.262 58.100 0.122 0.000 1.148 112 Y CB -0.286 38.203 38.460 0.048 0.000 0.972 112 Y HN 0.182 nan 8.280 nan 0.000 0.504 113 R N -0.524 119.976 120.500 -0.001 0.000 2.081 113 R HA -0.177 4.162 4.340 -0.002 0.000 0.235 113 R C 2.288 178.519 176.300 -0.115 0.000 1.131 113 R CA 1.586 57.611 56.100 -0.125 0.000 0.960 113 R CB -0.262 29.960 30.300 -0.129 0.000 0.856 113 R HN 0.434 nan 8.270 nan 0.000 0.436 114 Q N -0.245 119.483 119.800 -0.119 0.000 2.124 114 Q HA -0.069 4.270 4.340 -0.002 0.000 0.202 114 Q C 1.898 177.863 176.000 -0.059 0.000 0.977 114 Q CA 1.538 57.279 55.803 -0.103 0.000 0.850 114 Q CB -0.032 28.649 28.738 -0.095 0.000 0.901 114 Q HN 0.315 nan 8.270 nan 0.000 0.429 115 A N 0.002 122.814 122.820 -0.013 0.000 2.169 115 A HA -0.048 4.271 4.320 -0.002 0.000 0.212 115 A C 0.012 177.343 177.584 -0.422 0.000 1.153 115 A CA 0.475 52.441 52.037 -0.119 0.000 0.756 115 A CB -0.093 18.906 19.000 -0.003 0.000 0.813 115 A HN 0.281 nan 8.150 nan 0.000 0.471 116 H N -1.017 117.960 119.070 -0.154 0.000 2.379 116 H HA 0.235 4.789 4.556 -0.002 0.000 0.229 116 H C -2.103 173.128 175.328 -0.161 0.000 1.423 116 H CA -1.350 54.592 56.048 -0.177 0.000 1.375 116 H CB 0.641 30.204 29.762 -0.331 0.000 1.592 116 H HN 0.214 nan 8.280 nan 0.000 0.507 117 P HA -0.108 nan 4.420 nan 0.000 0.226 117 P C 0.507 177.782 177.300 -0.042 0.000 1.153 117 P CA 0.907 63.973 63.100 -0.056 0.000 0.777 117 P CB 0.608 32.275 31.700 -0.055 0.000 0.794 118 N N -0.362 118.322 118.700 -0.026 0.000 2.322 118 N HA 0.119 4.858 4.740 -0.002 0.000 0.194 118 N C 0.438 175.928 175.510 -0.034 0.000 1.126 118 N CA 0.182 53.221 53.050 -0.020 0.000 0.845 118 N CB 0.415 38.902 38.487 -0.000 0.000 0.976 118 N HN 0.277 nan 8.380 nan 0.000 0.475 119 L N 0.937 122.128 121.223 -0.053 0.000 2.325 119 L HA 0.385 4.724 4.340 -0.002 0.000 0.279 119 L C 0.709 177.523 176.870 -0.093 0.000 1.054 119 L CA -0.677 54.101 54.840 -0.103 0.000 0.804 119 L CB 1.761 43.727 42.059 -0.155 0.000 1.200 119 L HN -0.172 nan 8.230 nan 0.000 0.436 120 R N 2.942 123.390 120.500 -0.087 0.000 2.207 120 R HA 0.504 4.843 4.340 -0.002 0.000 0.334 120 R C -1.121 175.160 176.300 -0.032 0.000 1.013 120 R CA -0.600 55.468 56.100 -0.053 0.000 0.858 120 R CB 0.622 30.898 30.300 -0.040 0.000 1.094 120 R HN 0.473 nan 8.270 nan 0.000 0.457 121 I N 3.674 124.237 120.570 -0.011 0.000 2.336 121 I HA 0.220 4.389 4.170 -0.002 0.000 0.292 121 I C -0.188 175.949 176.117 0.033 0.000 0.991 121 I CA -0.083 61.244 61.300 0.045 0.000 1.227 121 I CB 1.827 39.881 38.000 0.089 0.000 1.366 121 I HN 0.524 nan 8.210 nan 0.000 0.466 122 E N 6.576 126.814 120.200 0.064 0.000 2.199 122 E HA 0.641 4.990 4.350 -0.002 0.000 0.269 122 E C -1.267 175.318 176.600 -0.024 0.000 0.899 122 E CA -0.742 55.649 56.400 -0.015 0.000 0.772 122 E CB 2.279 32.018 29.700 0.065 0.000 1.155 122 E HN 0.398 nan 8.360 nan 0.000 0.408 123 L N 3.087 124.187 121.223 -0.204 0.000 2.346 123 L HA 0.517 4.856 4.340 -0.002 0.000 0.276 123 L C -1.193 175.533 176.870 -0.240 0.000 1.006 123 L CA -0.954 53.890 54.840 0.006 0.000 0.817 123 L CB 0.840 42.961 42.059 0.103 0.000 1.272 123 L HN 0.546 nan 8.230 nan 0.000 0.421 124 Y N 0.803 121.255 120.300 0.254 0.000 2.329 124 Y HA 0.237 4.786 4.550 -0.001 0.000 0.328 124 Y C 0.071 175.763 175.900 -0.347 0.000 0.992 124 Y CA -0.682 57.431 58.100 0.021 0.000 1.151 124 Y CB 1.806 40.266 38.460 0.001 0.000 1.150 124 Y HN 0.507 nan 8.280 nan 0.000 0.450 125 E N 6.127 126.046 120.200 -0.467 0.000 2.299 125 E HA 0.384 4.733 4.350 -0.002 0.000 0.272 125 E C -0.868 175.513 176.600 -0.364 0.000 1.043 125 E CA -0.049 55.833 56.400 -0.864 0.000 0.895 125 E CB 0.395 29.765 29.700 -0.549 0.000 1.011 125 E HN 0.735 nan 8.360 nan 0.000 0.432 126 M N 1.772 121.171 119.600 -0.335 0.000 2.471 126 M HA 0.476 4.955 4.480 -0.002 0.000 0.284 126 M C -0.159 176.081 176.300 -0.101 0.000 1.203 126 M CA -1.058 54.153 55.300 -0.148 0.000 0.915 126 M CB 1.251 33.801 32.600 -0.082 0.000 1.734 126 M HN 0.333 nan 8.290 nan 0.000 0.485 127 G N 0.787 109.555 108.800 -0.053 0.000 2.667 127 G HA2 0.382 4.341 3.960 -0.002 0.000 0.250 127 G HA3 0.382 4.341 3.960 -0.002 0.000 0.250 127 G C 0.363 175.261 174.900 -0.003 0.000 1.212 127 G CA -0.116 44.974 45.100 -0.015 0.000 0.874 127 G HN 0.870 nan 8.290 nan 0.000 0.561 128 T N -0.193 114.372 114.554 0.017 0.000 2.746 128 T HA -0.139 4.210 4.350 -0.002 0.000 0.267 128 T C 2.287 176.983 174.700 -0.007 0.000 1.039 128 T CA 1.580 63.690 62.100 0.016 0.000 1.142 128 T CB -0.163 68.724 68.868 0.031 0.000 0.866 128 T HN 0.569 nan 8.240 nan 0.000 0.444 129 K N 1.066 121.463 120.400 -0.006 0.000 2.032 129 K HA -0.048 4.271 4.320 -0.002 0.000 0.209 129 K C 2.470 179.056 176.600 -0.022 0.000 1.048 129 K CA 1.310 57.589 56.287 -0.014 0.000 0.927 129 K CB -0.324 32.172 32.500 -0.006 0.000 0.712 129 K HN 0.278 nan 8.250 nan 0.000 0.441 130 A N 0.862 123.669 122.820 -0.022 0.000 2.015 130 A HA -0.180 4.139 4.320 -0.002 0.000 0.219 130 A C 1.930 179.491 177.584 -0.039 0.000 1.163 130 A CA 1.315 53.333 52.037 -0.031 0.000 0.646 130 A CB -0.413 18.567 19.000 -0.033 0.000 0.806 130 A HN 0.478 nan 8.150 nan 0.000 0.448 131 Q N -0.901 118.880 119.800 -0.033 0.000 2.170 131 Q HA -0.128 4.211 4.340 -0.002 0.000 0.203 131 Q C 2.045 178.018 176.000 -0.045 0.000 0.976 131 Q CA 1.797 57.579 55.803 -0.034 0.000 0.858 131 Q CB -0.314 28.414 28.738 -0.015 0.000 0.907 131 Q HN 0.688 nan 8.270 nan 0.000 0.433 132 T N 0.889 115.417 114.554 -0.045 0.000 2.701 132 T HA -0.125 4.224 4.350 -0.002 0.000 0.263 132 T C 1.506 176.176 174.700 -0.050 0.000 1.040 132 T CA 1.100 63.170 62.100 -0.050 0.000 1.147 132 T CB -0.080 68.760 68.868 -0.048 0.000 0.865 132 T HN 0.211 nan 8.240 nan 0.000 0.426 133 E N 1.313 121.485 120.200 -0.047 0.000 2.106 133 E HA 0.009 4.358 4.350 -0.002 0.000 0.192 133 E C 2.481 179.047 176.600 -0.057 0.000 0.984 133 E CA 1.040 57.412 56.400 -0.048 0.000 0.806 133 E CB -0.620 29.054 29.700 -0.042 0.000 0.750 133 E HN 0.502 nan 8.360 nan 0.000 0.458 134 A N 1.108 123.889 122.820 -0.066 0.000 1.902 134 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 134 A C 2.402 179.938 177.584 -0.081 0.000 1.181 134 A CA 1.108 53.093 52.037 -0.086 0.000 0.623 134 A CB -0.720 18.220 19.000 -0.101 0.000 0.818 134 A HN 0.190 nan 8.150 nan 0.000 0.443 135 L N -0.688 120.493 121.223 -0.069 0.000 2.017 135 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 135 L C 2.603 179.436 176.870 -0.061 0.000 1.073 135 L CA 1.792 56.593 54.840 -0.066 0.000 0.745 135 L CB -0.415 41.605 42.059 -0.065 0.000 0.894 135 L HN 0.350 nan 8.230 nan 0.000 0.432 136 K N -0.018 120.348 120.400 -0.057 0.000 2.113 136 K HA -0.216 4.103 4.320 -0.002 0.000 0.208 136 K C 1.711 178.282 176.600 -0.049 0.000 1.047 136 K CA 1.655 57.911 56.287 -0.050 0.000 0.928 136 K CB -0.089 32.384 32.500 -0.045 0.000 0.716 136 K HN 0.415 nan 8.250 nan 0.000 0.446 137 E N -1.184 118.984 120.200 -0.053 0.000 2.472 137 E HA 0.064 4.413 4.350 -0.002 0.000 0.196 137 E C 0.712 177.279 176.600 -0.055 0.000 1.033 137 E CA 0.289 56.659 56.400 -0.051 0.000 0.886 137 E CB 0.829 30.497 29.700 -0.053 0.000 0.944 137 E HN 0.456 nan 8.360 nan 0.000 0.492 138 G N 1.892 110.656 108.800 -0.060 0.000 2.157 138 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.248 138 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.248 138 G C 0.916 175.768 174.900 -0.079 0.000 0.979 138 G CA 0.429 45.493 45.100 -0.061 0.000 0.650 138 G HN 0.253 nan 8.290 nan 0.000 0.529 139 R N 0.163 120.600 120.500 -0.105 0.000 2.090 139 R HA 0.239 4.578 4.340 -0.002 0.000 0.228 139 R C 1.584 177.759 176.300 -0.209 0.000 1.110 139 R CA 1.569 57.570 56.100 -0.165 0.000 0.973 139 R CB -0.149 30.040 30.300 -0.186 0.000 0.869 139 R HN 0.807 nan 8.270 nan 0.000 0.440 140 I N -3.941 116.544 120.570 -0.142 0.000 3.108 140 I HA 0.347 4.516 4.170 -0.002 0.000 0.312 140 I C -0.615 175.474 176.117 -0.047 0.000 1.095 140 I CA -0.949 60.302 61.300 -0.082 0.000 1.000 140 I CB 2.227 40.198 38.000 -0.048 0.000 1.229 140 I HN -0.225 nan 8.210 nan 0.000 0.454 141 D N 1.796 122.187 120.400 -0.015 0.000 2.454 141 D HA 0.356 4.995 4.640 -0.002 0.000 0.219 141 D C 0.341 176.603 176.300 -0.064 0.000 1.081 141 D CA 0.451 54.429 54.000 -0.037 0.000 0.867 141 D CB 1.455 42.244 40.800 -0.019 0.000 1.054 141 D HN 0.665 nan 8.370 nan 0.000 0.500 142 A N 0.357 123.150 122.820 -0.044 0.000 2.520 142 A HA 0.668 4.987 4.320 -0.002 0.000 0.298 142 A C -0.455 177.078 177.584 -0.085 0.000 1.051 142 A CA -0.464 51.505 52.037 -0.115 0.000 0.690 142 A CB 2.105 21.003 19.000 -0.170 0.000 1.281 142 A HN 0.020 nan 8.150 nan 0.000 0.402 143 G N 0.287 108.983 108.800 -0.173 0.000 2.590 143 G HA2 0.617 4.576 3.960 -0.002 0.000 0.310 143 G HA3 0.617 4.576 3.960 -0.002 0.000 0.310 143 G C -1.323 173.477 174.900 -0.166 0.000 1.347 143 G CA -0.387 44.674 45.100 -0.064 0.000 0.963 143 G HN 0.400 nan 8.290 nan 0.000 0.494 144 F N 1.734 121.754 119.950 0.117 0.000 2.388 144 F HA 0.685 5.211 4.527 -0.001 0.000 0.358 144 F C 0.865 176.743 175.800 0.130 0.000 1.122 144 F CA -0.151 57.925 58.000 0.127 0.000 1.056 144 F CB 2.432 41.516 39.000 0.140 0.000 1.155 144 F HN 0.666 nan 8.300 nan 0.000 0.461 145 G N 2.355 111.325 108.800 0.283 0.000 2.725 145 G HA2 0.523 4.482 3.960 -0.002 0.000 0.288 145 G HA3 0.523 4.482 3.960 -0.002 0.000 0.288 145 G C -0.240 174.807 174.900 0.245 0.000 1.399 145 G CA -0.829 44.401 45.100 0.217 0.000 0.859 145 G HN 0.539 nan 8.290 nan 0.000 0.479 146 R N -1.035 119.582 120.500 0.195 0.000 2.476 146 R HA 0.317 4.656 4.340 -0.002 0.000 0.276 146 R C -0.104 176.320 176.300 0.207 0.000 0.941 146 R CA -0.017 56.185 56.100 0.170 0.000 1.088 146 R CB 0.326 30.679 30.300 0.089 0.000 1.216 146 R HN 0.260 nan 8.270 nan 0.000 0.533 147 L N 0.665 122.018 121.223 0.216 0.000 2.354 147 L HA 0.462 4.801 4.340 -0.002 0.000 0.269 147 L C -0.432 176.414 176.870 -0.040 0.000 1.005 147 L CA -0.987 53.926 54.840 0.123 0.000 0.819 147 L CB 2.242 44.332 42.059 0.052 0.000 1.311 147 L HN -0.182 nan 8.230 nan 0.000 0.423 148 K N 3.386 123.702 120.400 -0.140 0.000 2.354 148 K HA 0.520 4.839 4.320 -0.002 0.000 0.257 148 K C -1.121 175.373 176.600 -0.176 0.000 1.062 148 K CA -0.296 55.758 56.287 -0.388 0.000 0.971 148 K CB 0.418 32.682 32.500 -0.393 0.000 1.305 148 K HN 0.521 nan 8.250 nan 0.000 0.449 149 I N 3.383 123.858 120.570 -0.157 0.000 2.337 149 I HA 0.130 4.299 4.170 -0.002 0.000 0.285 149 I C -0.134 175.924 176.117 -0.098 0.000 1.041 149 I CA -0.748 60.497 61.300 -0.092 0.000 1.199 149 I CB 1.645 39.608 38.000 -0.061 0.000 1.370 149 I HN 0.468 nan 8.210 nan 0.000 0.470 150 S N 5.059 120.710 115.700 -0.082 0.000 2.525 150 S HA 0.071 4.540 4.470 -0.002 0.000 0.285 150 S C -0.179 174.386 174.600 -0.058 0.000 1.283 150 S CA 0.114 58.270 58.200 -0.074 0.000 1.072 150 S CB 0.202 63.369 63.200 -0.055 0.000 0.867 150 S HN 0.554 nan 8.310 nan 0.000 0.492 151 D N 2.717 123.081 120.400 -0.060 0.000 2.936 151 D HA 0.259 4.899 4.640 -0.002 0.000 0.238 151 D C -1.966 174.307 176.300 -0.046 0.000 1.248 151 D CA -1.837 52.134 54.000 -0.048 0.000 0.903 151 D CB 2.098 42.868 40.800 -0.050 0.000 1.544 151 D HN 0.143 nan 8.370 nan 0.000 0.543 152 P HA -0.101 nan 4.420 nan 0.000 0.217 152 P C 0.965 178.243 177.300 -0.036 0.000 1.148 152 P CA 0.732 63.812 63.100 -0.033 0.000 0.828 152 P CB 0.224 31.907 31.700 -0.027 0.000 0.783 153 A N -1.086 121.711 122.820 -0.038 0.000 2.167 153 A HA 0.070 4.389 4.320 -0.002 0.000 0.214 153 A C 1.170 178.726 177.584 -0.047 0.000 1.151 153 A CA 0.656 52.669 52.037 -0.041 0.000 0.735 153 A CB -0.422 18.554 19.000 -0.040 0.000 0.802 153 A HN 0.076 nan 8.150 nan 0.000 0.467 154 I N -0.101 120.437 120.570 -0.052 0.000 2.693 154 I HA 0.377 4.546 4.170 -0.002 0.000 0.303 154 I C -0.164 175.917 176.117 -0.060 0.000 1.025 154 I CA -0.724 60.539 61.300 -0.061 0.000 1.086 154 I CB 1.847 39.804 38.000 -0.070 0.000 1.268 154 I HN 0.350 nan 8.210 nan 0.000 0.440 155 K N 4.784 125.148 120.400 -0.060 0.000 2.443 155 K HA 0.884 5.203 4.320 -0.002 0.000 0.251 155 K C -0.956 175.607 176.600 -0.062 0.000 0.972 155 K CA -1.014 55.241 56.287 -0.054 0.000 0.833 155 K CB 3.124 35.605 32.500 -0.032 0.000 1.317 155 K HN 0.725 nan 8.250 nan 0.000 0.441 156 R N -0.033 120.433 120.500 -0.058 0.000 2.799 156 R HA 0.531 4.870 4.340 -0.002 0.000 0.270 156 R C -1.392 174.914 176.300 0.010 0.000 1.010 156 R CA -0.839 55.234 56.100 -0.045 0.000 0.916 156 R CB 2.027 32.260 30.300 -0.112 0.000 1.228 156 R HN 0.590 nan 8.270 nan 0.000 0.469 157 T N 2.049 116.622 114.554 0.031 0.000 2.861 157 T HA 0.281 4.631 4.350 -0.002 0.000 0.287 157 T C -0.847 173.976 174.700 0.205 0.000 1.003 157 T CA -0.729 61.397 62.100 0.044 0.000 0.977 157 T CB 1.441 70.186 68.868 -0.205 0.000 0.996 157 T HN 0.488 nan 8.240 nan 0.000 0.448 158 L N 4.542 125.914 121.223 0.248 0.000 2.369 158 L HA 0.319 4.658 4.340 -0.002 0.000 0.279 158 L C 0.724 177.708 176.870 0.190 0.000 1.108 158 L CA 0.195 55.082 54.840 0.079 0.000 0.852 158 L CB -0.315 41.766 42.059 0.038 0.000 1.169 158 L HN 0.735 nan 8.230 nan 0.000 0.452 159 L N 4.932 126.231 121.223 0.126 0.000 2.049 159 L HA 0.142 4.481 4.340 -0.002 0.000 0.203 159 L C 0.912 177.945 176.870 0.272 0.000 1.074 159 L CA 0.707 55.755 54.840 0.346 0.000 0.749 159 L CB -0.302 41.909 42.059 0.254 0.000 0.907 159 L HN 0.797 nan 8.230 nan 0.000 0.439 160 R N -1.547 118.970 120.500 0.029 0.000 2.728 160 R HA 0.257 4.596 4.340 -0.002 0.000 0.274 160 R C -1.530 174.649 176.300 -0.202 0.000 1.032 160 R CA -0.833 55.168 56.100 -0.165 0.000 0.866 160 R CB 0.659 30.712 30.300 -0.412 0.000 1.263 160 R HN -0.208 nan 8.270 nan 0.000 0.475 161 N N 1.552 120.132 118.700 -0.200 0.000 2.420 161 N HA 0.095 4.834 4.740 -0.002 0.000 0.249 161 N C -0.993 174.428 175.510 -0.147 0.000 1.033 161 N CA -0.242 52.722 53.050 -0.143 0.000 0.944 161 N CB 1.658 40.092 38.487 -0.089 0.000 1.113 161 N HN 0.546 nan 8.380 nan 0.000 0.502 162 E N 2.240 122.373 120.200 -0.110 0.000 2.331 162 E HA 0.107 4.456 4.350 -0.002 0.000 0.272 162 E C -0.152 176.440 176.600 -0.013 0.000 1.036 162 E CA -0.705 55.645 56.400 -0.082 0.000 0.864 162 E CB 0.775 30.446 29.700 -0.047 0.000 1.035 162 E HN 0.195 nan 8.360 nan 0.000 0.408 163 R N 2.985 123.481 120.500 -0.007 0.000 2.641 163 R HA 0.252 4.591 4.340 -0.002 0.000 0.269 163 R C -0.127 176.209 176.300 0.061 0.000 1.074 163 R CA -0.148 55.964 56.100 0.020 0.000 1.133 163 R CB 0.001 30.307 30.300 0.010 0.000 1.029 163 R HN 0.559 nan 8.270 nan 0.000 0.488 164 L N 2.459 123.726 121.223 0.073 0.000 2.360 164 L HA 0.517 4.856 4.340 -0.002 0.000 0.271 164 L C 0.533 177.455 176.870 0.087 0.000 1.057 164 L CA -0.413 54.497 54.840 0.117 0.000 0.803 164 L CB 0.956 43.083 42.059 0.113 0.000 1.207 164 L HN 0.306 nan 8.230 nan 0.000 0.445 165 M N 1.152 120.830 119.600 0.130 0.000 2.691 165 M HA 0.484 4.963 4.480 -0.002 0.000 0.293 165 M C -1.204 175.189 176.300 0.155 0.000 1.259 165 M CA -0.959 54.417 55.300 0.127 0.000 0.827 165 M CB 2.652 35.347 32.600 0.157 0.000 1.753 165 M HN 0.112 nan 8.290 nan 0.000 0.465 166 V N 1.555 121.537 119.914 0.114 0.000 2.328 166 V HA 0.519 4.638 4.120 -0.002 0.000 0.278 166 V C 0.124 176.243 176.094 0.041 0.000 1.021 166 V CA -0.899 61.450 62.300 0.081 0.000 0.838 166 V CB 0.797 32.635 31.823 0.026 0.000 0.999 166 V HN 0.892 nan 8.190 nan 0.000 0.447 167 A N 5.605 128.443 122.820 0.029 0.000 2.404 167 A HA 0.686 5.005 4.320 -0.002 0.000 0.273 167 A C -0.015 177.472 177.584 -0.160 0.000 1.144 167 A CA -0.152 51.788 52.037 -0.162 0.000 0.806 167 A CB 0.436 19.349 19.000 -0.146 0.000 1.080 167 A HN 1.476 nan 8.150 nan 0.000 0.509 168 V N 0.923 120.708 119.914 -0.216 0.000 3.078 168 V HA 0.605 4.724 4.120 -0.002 0.000 0.311 168 V C -0.253 175.770 176.094 -0.118 0.000 1.138 168 V CA -0.968 61.221 62.300 -0.184 0.000 1.007 168 V CB 1.223 32.896 31.823 -0.250 0.000 1.045 168 V HN 0.948 nan 8.190 nan 0.000 0.432 169 H N 2.398 121.409 119.070 -0.098 0.000 2.732 169 H HA 0.589 5.144 4.556 -0.002 0.000 0.351 169 H C 1.308 176.605 175.328 -0.051 0.000 1.090 169 H CA 0.845 56.853 56.048 -0.066 0.000 1.431 169 H CB 1.944 31.705 29.762 -0.002 0.000 1.447 169 H HN 1.071 nan 8.280 nan 0.000 0.582 170 A N 3.057 125.549 122.820 -0.547 0.000 1.986 170 A HA -0.219 4.100 4.320 -0.002 0.000 0.220 170 A C 2.160 179.672 177.584 -0.120 0.000 1.171 170 A CA 2.038 53.874 52.037 -0.335 0.000 0.640 170 A CB -0.819 17.908 19.000 -0.455 0.000 0.811 170 A HN 0.740 nan 8.150 nan 0.000 0.451 171 S N -1.641 114.066 115.700 0.013 0.000 2.634 171 S HA 0.129 4.598 4.470 -0.002 0.000 0.221 171 S C 0.353 175.036 174.600 0.138 0.000 0.952 171 S CA -0.205 58.061 58.200 0.111 0.000 0.930 171 S CB -0.670 62.634 63.200 0.174 0.000 0.780 171 S HN 0.659 nan 8.310 nan 0.000 0.498 172 H N 2.623 121.734 119.070 0.068 0.000 2.610 172 H HA 0.300 4.855 4.556 -0.001 0.000 0.336 172 H C -1.282 174.056 175.328 0.017 0.000 1.087 172 H CA -1.338 54.736 56.048 0.044 0.000 1.405 172 H CB 1.099 30.889 29.762 0.047 0.000 1.460 172 H HN 0.000 nan 8.280 nan 0.000 0.538 173 P HA -0.237 nan 4.420 nan 0.000 0.215 173 P C 1.604 178.995 177.300 0.152 0.000 1.157 173 P CA 1.276 64.404 63.100 0.047 0.000 0.874 173 P CB 0.219 31.898 31.700 -0.035 0.000 0.790 174 L N -0.584 120.834 121.223 0.325 0.000 2.197 174 L HA -0.219 4.120 4.340 -0.002 0.000 0.215 174 L C 2.406 179.329 176.870 0.088 0.000 1.095 174 L CA 1.598 56.548 54.840 0.183 0.000 0.764 174 L CB -1.205 40.926 42.059 0.122 0.000 0.897 174 L HN 0.061 nan 8.230 nan 0.000 0.436 175 N N -0.442 118.316 118.700 0.096 0.000 2.453 175 N HA -0.168 4.571 4.740 -0.002 0.000 0.183 175 N C 1.774 177.295 175.510 0.019 0.000 1.041 175 N CA 0.757 53.825 53.050 0.030 0.000 0.900 175 N CB 0.092 38.587 38.487 0.014 0.000 0.961 175 N HN 0.238 nan 8.380 nan 0.000 0.443 176 Q N -0.453 119.366 119.800 0.031 0.000 2.436 176 Q HA 0.060 4.399 4.340 -0.002 0.000 0.209 176 Q C 0.614 176.622 176.000 0.014 0.000 0.965 176 Q CA 0.639 56.452 55.803 0.018 0.000 0.910 176 Q CB -0.071 28.678 28.738 0.019 0.000 0.980 176 Q HN 0.552 nan 8.270 nan 0.000 0.491 177 M N -0.077 119.533 119.600 0.018 0.000 2.738 177 M HA 0.123 4.602 4.480 -0.002 0.000 0.295 177 M C 1.440 177.739 176.300 -0.001 0.000 1.266 177 M CA 0.003 55.308 55.300 0.008 0.000 0.985 177 M CB 0.345 32.953 32.600 0.012 0.000 1.365 177 M HN -0.064 nan 8.290 nan 0.000 0.492 178 K N 0.887 121.287 120.400 -0.001 0.000 2.103 178 K HA -0.139 4.181 4.320 -0.002 0.000 0.204 178 K C 0.904 177.502 176.600 -0.003 0.000 1.052 178 K CA 1.453 57.739 56.287 -0.002 0.000 0.945 178 K CB 0.316 32.814 32.500 -0.004 0.000 0.722 178 K HN 0.286 nan 8.250 nan 0.000 0.443 179 D N 0.797 121.194 120.400 -0.004 0.000 2.117 179 D HA -0.109 4.530 4.640 -0.002 0.000 0.198 179 D C 1.670 177.963 176.300 -0.011 0.000 0.982 179 D CA 1.306 55.303 54.000 -0.006 0.000 0.828 179 D CB 0.112 40.909 40.800 -0.005 0.000 0.967 179 D HN 0.153 nan 8.370 nan 0.000 0.464 180 K N -0.178 120.213 120.400 -0.014 0.000 2.211 180 K HA 0.313 4.632 4.320 -0.002 0.000 0.201 180 K C 1.079 177.652 176.600 -0.046 0.000 1.052 180 K CA 0.603 56.877 56.287 -0.022 0.000 0.973 180 K CB 0.292 32.784 32.500 -0.014 0.000 0.766 180 K HN 0.208 nan 8.250 nan 0.000 0.466 181 G N 0.095 108.867 108.800 -0.048 0.000 2.712 181 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.683 181 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.683 181 G C -0.635 174.197 174.900 -0.114 0.000 1.320 181 G CA -0.604 44.447 45.100 -0.081 0.000 0.847 181 G HN 0.508 nan 8.290 nan 0.000 0.553 182 V N -3.327 116.495 119.914 -0.153 0.000 3.156 182 V HA 0.983 5.102 4.120 -0.002 0.000 0.310 182 V C -0.035 175.885 176.094 -0.291 0.000 1.234 182 V CA -0.953 61.258 62.300 -0.148 0.000 1.065 182 V CB 1.685 33.494 31.823 -0.024 0.000 1.088 182 V HN 1.299 nan 8.190 nan 0.000 0.451 183 H N -0.451 118.619 119.070 -0.001 0.000 2.710 183 H HA 0.654 5.209 4.556 -0.002 0.000 0.361 183 H C 0.774 176.101 175.328 -0.002 0.000 1.175 183 H CA -0.393 55.641 56.048 -0.023 0.000 1.206 183 H CB 1.851 31.593 29.762 -0.034 0.000 1.750 183 H HN 0.600 nan 8.280 nan 0.000 0.553 184 L N 0.549 121.830 121.223 0.096 0.000 2.043 184 L HA -0.248 4.091 4.340 -0.002 0.000 0.212 184 L C 2.059 179.079 176.870 0.249 0.000 1.075 184 L CA 1.557 56.434 54.840 0.061 0.000 0.752 184 L CB -0.389 41.549 42.059 -0.202 0.000 0.891 184 L HN 0.731 nan 8.230 nan 0.000 0.432 185 N N -1.162 117.641 118.700 0.172 0.000 2.453 185 N HA -0.203 4.536 4.740 -0.002 0.000 0.183 185 N C 1.070 176.660 175.510 0.134 0.000 1.041 185 N CA 1.303 54.444 53.050 0.153 0.000 0.900 185 N CB -0.638 37.894 38.487 0.075 0.000 0.961 185 N HN 0.346 nan 8.380 nan 0.000 0.443 186 D N 0.441 120.928 120.400 0.144 0.000 2.312 186 D HA 0.014 4.653 4.640 -0.002 0.000 0.211 186 D C 1.620 177.993 176.300 0.123 0.000 0.964 186 D CA 0.449 54.521 54.000 0.120 0.000 0.877 186 D CB 0.268 41.137 40.800 0.115 0.000 0.924 186 D HN 0.411 nan 8.370 nan 0.000 0.515 187 L N 0.973 122.295 121.223 0.166 0.000 2.529 187 L HA 0.162 4.501 4.340 -0.002 0.000 0.223 187 L C 2.458 179.372 176.870 0.074 0.000 1.113 187 L CA 0.051 54.984 54.840 0.154 0.000 0.861 187 L CB -0.311 41.904 42.059 0.260 0.000 1.012 187 L HN 0.003 nan 8.230 nan 0.000 0.461 188 I N -1.892 118.712 120.570 0.058 0.000 2.335 188 I HA -0.225 3.944 4.170 -0.002 0.000 0.251 188 I C 0.972 177.058 176.117 -0.051 0.000 1.129 188 I CA 1.624 62.895 61.300 -0.050 0.000 1.402 188 I CB -0.408 37.585 38.000 -0.011 0.000 1.069 188 I HN 0.180 nan 8.210 nan 0.000 0.424 189 D N 1.080 121.478 120.400 -0.003 0.000 2.368 189 D HA 0.138 4.778 4.640 -0.002 0.000 0.218 189 D C 0.385 176.696 176.300 0.019 0.000 1.112 189 D CA 0.201 54.201 54.000 0.000 0.000 0.834 189 D CB 0.236 41.042 40.800 0.010 0.000 0.953 189 D HN 0.455 nan 8.370 nan 0.000 0.505 190 E N 0.866 121.084 120.200 0.031 0.000 2.319 190 E HA 0.179 4.528 4.350 -0.002 0.000 0.268 190 E C 0.361 176.981 176.600 0.034 0.000 1.050 190 E CA -0.252 56.188 56.400 0.066 0.000 0.878 190 E CB 1.385 31.137 29.700 0.086 0.000 1.066 190 E HN -0.028 nan 8.360 nan 0.000 0.406 191 K N 2.087 122.520 120.400 0.056 0.000 2.315 191 K HA 0.264 4.583 4.320 -0.002 0.000 0.291 191 K C -0.028 176.594 176.600 0.036 0.000 1.074 191 K CA 0.081 56.390 56.287 0.037 0.000 0.936 191 K CB 0.051 32.578 32.500 0.045 0.000 1.049 191 K HN 0.290 nan 8.250 nan 0.000 0.471 192 I N 4.774 125.356 120.570 0.019 0.000 2.336 192 I HA 0.189 4.358 4.170 -0.002 0.000 0.292 192 I C -0.148 176.003 176.117 0.057 0.000 0.991 192 I CA -0.824 60.497 61.300 0.035 0.000 1.227 192 I CB 1.097 39.098 38.000 0.001 0.000 1.366 192 I HN 0.317 nan 8.210 nan 0.000 0.466 193 L N 7.483 128.765 121.223 0.097 0.000 2.255 193 L HA 0.455 4.794 4.340 -0.002 0.000 0.289 193 L C -0.305 176.689 176.870 0.206 0.000 1.046 193 L CA -0.272 54.649 54.840 0.135 0.000 0.816 193 L CB 0.588 42.729 42.059 0.137 0.000 1.197 193 L HN 0.409 nan 8.230 nan 0.000 0.427 194 L N 4.218 125.545 121.223 0.173 0.000 2.375 194 L HA 0.618 4.957 4.340 -0.002 0.000 0.268 194 L C -0.642 176.395 176.870 0.277 0.000 1.058 194 L CA -0.832 54.108 54.840 0.165 0.000 0.803 194 L CB 1.409 43.508 42.059 0.067 0.000 1.212 194 L HN 0.490 nan 8.230 nan 0.000 0.451 195 Y N 0.342 120.762 120.300 0.201 0.000 2.677 195 Y HA 0.643 5.192 4.550 -0.002 0.000 0.334 195 Y C -3.144 172.913 175.900 0.261 0.000 1.196 195 Y CA -2.250 55.965 58.100 0.193 0.000 1.059 195 Y CB 0.588 39.152 38.460 0.173 0.000 1.315 195 Y HN 0.257 nan 8.280 nan 0.000 0.455 196 P HA 0.318 nan 4.420 nan 0.000 0.307 196 P C -0.129 177.287 177.300 0.193 0.000 1.306 196 P CA 0.020 63.313 63.100 0.321 0.000 0.742 196 P CB 1.622 33.474 31.700 0.254 0.000 1.349 197 S N -0.876 114.913 115.700 0.148 0.000 2.357 197 S HA -0.013 4.456 4.470 -0.002 0.000 0.209 197 S C 2.162 176.811 174.600 0.081 0.000 1.023 197 S CA 0.896 59.158 58.200 0.102 0.000 0.933 197 S CB -0.943 62.308 63.200 0.085 0.000 0.897 197 S HN 0.433 nan 8.310 nan 0.000 0.529 198 S N 2.238 117.982 115.700 0.074 0.000 2.344 198 S HA 0.033 4.502 4.470 -0.002 0.000 0.217 198 S C -1.602 173.028 174.600 0.051 0.000 1.033 198 S CA 0.834 59.067 58.200 0.055 0.000 1.017 198 S CB -1.358 61.870 63.200 0.046 0.000 0.941 198 S HN 0.496 nan 8.310 nan 0.000 0.430 199 P HA 0.383 nan 4.420 nan 0.000 0.270 199 P C -0.705 176.625 177.300 0.050 0.000 1.223 199 P CA 0.259 63.388 63.100 0.049 0.000 0.785 199 P CB 0.456 32.189 31.700 0.055 0.000 0.923 200 K N 1.526 121.949 120.400 0.039 0.000 2.571 200 K HA 0.402 4.721 4.320 -0.002 0.000 0.252 200 K C -2.616 174.002 176.600 0.030 0.000 0.956 200 K CA -1.370 54.940 56.287 0.038 0.000 0.822 200 K CB 0.593 33.112 32.500 0.032 0.000 1.286 200 K HN 0.329 nan 8.250 nan 0.000 0.439 201 P HA 0.351 nan 4.420 nan 0.000 0.274 201 P C -1.047 176.291 177.300 0.062 0.000 1.237 201 P CA -0.319 62.808 63.100 0.045 0.000 0.793 201 P CB 0.885 32.611 31.700 0.044 0.000 0.977 202 N N -0.792 117.956 118.700 0.079 0.000 3.513 202 N HA 0.162 4.901 4.740 -0.002 0.000 0.351 202 N C 0.215 175.818 175.510 0.155 0.000 1.624 202 N CA -0.766 52.352 53.050 0.113 0.000 0.712 202 N CB -0.396 38.159 38.487 0.112 0.000 2.106 202 N HN 0.202 nan 8.380 nan 0.000 0.649 203 F N 0.616 120.558 119.950 -0.013 0.000 2.206 203 F HA 0.065 4.591 4.527 -0.002 0.000 0.298 203 F C 2.291 178.069 175.800 -0.037 0.000 1.090 203 F CA 1.746 59.717 58.000 -0.049 0.000 1.323 203 F CB -0.401 38.483 39.000 -0.194 0.000 1.028 203 F HN 0.569 nan 8.300 nan 0.000 0.492 204 S N -0.930 114.736 115.700 -0.057 0.000 2.368 204 S HA -0.204 4.265 4.470 -0.002 0.000 0.224 204 S C 2.129 176.684 174.600 -0.074 0.000 1.029 204 S CA 1.553 59.688 58.200 -0.108 0.000 0.988 204 S CB -1.563 61.627 63.200 -0.017 0.000 0.838 204 S HN 0.540 nan 8.310 nan 0.000 0.462 205 T N -0.230 114.316 114.554 -0.013 0.000 2.777 205 T HA -0.162 4.188 4.350 -0.002 0.000 0.266 205 T C 1.784 176.479 174.700 -0.008 0.000 1.040 205 T CA 1.563 63.664 62.100 0.002 0.000 1.141 205 T CB -1.061 67.824 68.868 0.027 0.000 0.868 205 T HN 0.681 nan 8.240 nan 0.000 0.444 206 H N 1.189 120.198 119.070 -0.102 0.000 2.319 206 H HA 0.007 4.563 4.556 -0.001 0.000 0.299 206 H C 2.066 177.278 175.328 -0.193 0.000 1.092 206 H CA 1.866 57.839 56.048 -0.125 0.000 1.302 206 H CB -0.693 28.999 29.762 -0.117 0.000 1.373 206 H HN 0.194 nan 8.280 nan 0.000 0.497 207 V N 0.460 120.144 119.914 -0.385 0.000 2.287 207 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 207 V C 2.503 178.528 176.094 -0.114 0.000 1.053 207 V CA 2.005 64.076 62.300 -0.382 0.000 1.027 207 V CB -0.482 31.113 31.823 -0.382 0.000 0.646 207 V HN 0.512 nan 8.190 nan 0.000 0.447 208 M N -0.117 119.475 119.600 -0.012 0.000 2.213 208 M HA -0.113 4.366 4.480 -0.002 0.000 0.263 208 M C 1.990 178.329 176.300 0.064 0.000 1.062 208 M CA 1.424 56.794 55.300 0.117 0.000 1.105 208 M CB -1.551 31.068 32.600 0.032 0.000 1.385 208 M HN 0.400 nan 8.290 nan 0.000 0.417 209 N N 0.705 119.372 118.700 -0.055 0.000 2.309 209 N HA -0.029 4.710 4.740 -0.002 0.000 0.182 209 N C 1.747 177.178 175.510 -0.132 0.000 1.018 209 N CA 1.037 54.038 53.050 -0.082 0.000 0.876 209 N CB -0.279 38.152 38.487 -0.094 0.000 0.972 209 N HN 0.423 nan 8.380 nan 0.000 0.434 210 I N -0.338 120.101 120.570 -0.218 0.000 2.252 210 I HA -0.206 3.963 4.170 -0.002 0.000 0.245 210 I C 1.576 177.609 176.117 -0.141 0.000 1.102 210 I CA 0.740 61.896 61.300 -0.241 0.000 1.385 210 I CB -0.269 37.517 38.000 -0.356 0.000 1.064 210 I HN -0.079 nan 8.210 nan 0.000 0.414 211 F N 1.552 121.469 119.950 -0.055 0.000 2.046 211 F HA -0.287 4.239 4.527 -0.002 0.000 0.297 211 F C 3.049 178.841 175.800 -0.014 0.000 1.123 211 F CA 2.079 60.078 58.000 -0.001 0.000 1.199 211 F CB -1.004 37.982 39.000 -0.024 0.000 0.972 211 F HN 0.119 nan 8.300 nan 0.000 0.474 212 S N -0.775 115.009 115.700 0.140 0.000 2.423 212 S HA -0.171 4.298 4.470 -0.002 0.000 0.231 212 S C 1.641 176.211 174.600 -0.051 0.000 1.014 212 S CA 1.280 59.506 58.200 0.043 0.000 0.965 212 S CB -0.605 62.605 63.200 0.017 0.000 0.785 212 S HN 0.284 nan 8.310 nan 0.000 0.495 213 D N 1.449 121.753 120.400 -0.160 0.000 2.271 213 D HA -0.094 4.545 4.640 -0.002 0.000 0.207 213 D C 0.859 176.855 176.300 -0.507 0.000 0.983 213 D CA 1.080 54.863 54.000 -0.361 0.000 0.878 213 D CB -0.240 40.248 40.800 -0.520 0.000 0.920 213 D HN 0.622 nan 8.370 nan 0.000 0.479 214 H N -1.544 117.528 119.070 0.003 0.000 2.475 214 H HA 0.354 4.909 4.556 -0.002 0.000 0.276 214 H C 1.127 176.470 175.328 0.025 0.000 1.126 214 H CA 0.314 56.365 56.048 0.006 0.000 1.023 214 H CB 0.553 30.312 29.762 -0.005 0.000 1.669 214 H HN 0.034 nan 8.280 nan 0.000 0.573 215 G N 1.664 110.513 108.800 0.082 0.000 2.249 215 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.273 215 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.273 215 G C -0.064 174.888 174.900 0.087 0.000 1.036 215 G CA 0.151 45.290 45.100 0.065 0.000 0.824 215 G HN 0.326 nan 8.290 nan 0.000 0.504 216 L N -0.784 120.519 121.223 0.133 0.000 2.322 216 L HA 0.711 5.050 4.340 -0.002 0.000 0.281 216 L C -0.228 176.695 176.870 0.088 0.000 1.014 216 L CA -0.849 54.080 54.840 0.149 0.000 0.815 216 L CB 2.004 44.246 42.059 0.306 0.000 1.247 216 L HN 0.062 nan 8.230 nan 0.000 0.421 217 E N 3.560 123.754 120.200 -0.009 0.000 2.518 217 E HA 0.325 4.674 4.350 -0.002 0.000 0.240 217 E C -2.464 174.039 176.600 -0.162 0.000 0.996 217 E CA -1.550 54.801 56.400 -0.081 0.000 0.768 217 E CB 1.232 30.907 29.700 -0.042 0.000 1.329 217 E HN 0.257 nan 8.360 nan 0.000 0.408 218 P HA -0.044 nan 4.420 nan 0.000 0.262 218 P C 0.654 177.843 177.300 -0.185 0.000 1.182 218 P CA 0.192 63.089 63.100 -0.338 0.000 0.761 218 P CB 0.776 32.120 31.700 -0.593 0.000 0.795 219 T N -1.024 113.455 114.554 -0.124 0.000 3.060 219 T HA 0.133 4.482 4.350 -0.002 0.000 0.249 219 T C 0.612 175.277 174.700 -0.058 0.000 1.079 219 T CA 0.227 62.282 62.100 -0.075 0.000 1.013 219 T CB -0.015 68.822 68.868 -0.050 0.000 0.975 219 T HN 0.115 nan 8.240 nan 0.000 0.518 220 K N 2.134 122.495 120.400 -0.065 0.000 2.679 220 K HA 0.382 4.701 4.320 -0.002 0.000 0.188 220 K C -1.134 175.444 176.600 -0.038 0.000 1.055 220 K CA -0.465 55.799 56.287 -0.038 0.000 1.006 220 K CB 0.899 33.387 32.500 -0.021 0.000 1.317 220 K HN 0.293 nan 8.250 nan 0.000 0.584 221 I N 2.346 122.893 120.570 -0.038 0.000 2.307 221 I HA 0.219 4.388 4.170 -0.002 0.000 0.289 221 I C -0.388 175.729 176.117 0.000 0.000 1.021 221 I CA -0.687 60.596 61.300 -0.028 0.000 1.224 221 I CB 0.794 38.769 38.000 -0.042 0.000 1.376 221 I HN 0.160 nan 8.210 nan 0.000 0.470 222 N N 5.242 123.953 118.700 0.020 0.000 2.407 222 N HA 0.291 5.030 4.740 -0.002 0.000 0.277 222 N C -0.389 175.156 175.510 0.059 0.000 0.995 222 N CA -0.490 52.581 53.050 0.035 0.000 0.903 222 N CB 1.939 40.448 38.487 0.037 0.000 1.218 222 N HN 0.485 nan 8.380 nan 0.000 0.487 223 E N 1.362 121.599 120.200 0.061 0.000 2.175 223 E HA 0.507 4.856 4.350 -0.002 0.000 0.278 223 E C -0.573 176.087 176.600 0.099 0.000 0.969 223 E CA -0.799 55.654 56.400 0.088 0.000 0.796 223 E CB 0.993 30.737 29.700 0.073 0.000 1.104 223 E HN 0.399 nan 8.360 nan 0.000 0.395 224 V N 1.603 121.601 119.914 0.140 0.000 3.113 224 V HA 0.483 4.602 4.120 -0.002 0.000 0.316 224 V C 1.019 177.203 176.094 0.149 0.000 1.125 224 V CA -0.770 61.605 62.300 0.125 0.000 1.026 224 V CB 1.871 33.760 31.823 0.110 0.000 1.080 224 V HN 0.826 nan 8.190 nan 0.000 0.444 225 R N 0.437 121.001 120.500 0.107 0.000 2.075 225 R HA 0.080 4.419 4.340 -0.002 0.000 0.232 225 R C 0.543 176.919 176.300 0.128 0.000 1.126 225 R CA 1.758 57.919 56.100 0.103 0.000 0.963 225 R CB 0.200 30.540 30.300 0.068 0.000 0.858 225 R HN 0.968 nan 8.270 nan 0.000 0.435 226 E N -2.000 118.258 120.200 0.096 0.000 2.430 226 E HA 0.033 4.383 4.350 -0.002 0.000 0.279 226 E C 0.109 176.603 176.600 -0.176 0.000 1.003 226 E CA -0.468 55.955 56.400 0.039 0.000 0.801 226 E CB 1.353 31.069 29.700 0.026 0.000 1.313 226 E HN -0.159 nan 8.360 nan 0.000 0.459 227 V N 1.244 120.930 119.914 -0.380 0.000 2.343 227 V HA -0.279 3.840 4.120 -0.002 0.000 0.247 227 V C 2.370 178.258 176.094 -0.344 0.000 1.051 227 V CA 2.766 64.592 62.300 -0.791 0.000 1.036 227 V CB -0.550 30.932 31.823 -0.568 0.000 0.654 227 V HN 0.744 nan 8.190 nan 0.000 0.451 228 Q N -0.431 119.286 119.800 -0.138 0.000 2.167 228 Q HA -0.213 4.126 4.340 -0.002 0.000 0.202 228 Q C 2.142 178.109 176.000 -0.055 0.000 0.970 228 Q CA 2.195 57.959 55.803 -0.065 0.000 0.855 228 Q CB -0.823 27.918 28.738 0.005 0.000 0.911 228 Q HN 0.573 nan 8.270 nan 0.000 0.438 229 L N 1.255 122.448 121.223 -0.049 0.000 2.109 229 L HA 0.082 4.422 4.340 -0.002 0.000 0.207 229 L C 2.438 179.297 176.870 -0.018 0.000 1.086 229 L CA 1.780 56.609 54.840 -0.017 0.000 0.760 229 L CB -0.895 41.168 42.059 0.007 0.000 0.910 229 L HN 0.228 nan 8.230 nan 0.000 0.437 230 A N -0.197 122.591 122.820 -0.053 0.000 1.865 230 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 230 A C 2.257 179.830 177.584 -0.018 0.000 1.191 230 A CA 2.158 54.186 52.037 -0.015 0.000 0.623 230 A CB -1.010 17.966 19.000 -0.040 0.000 0.826 230 A HN 0.468 nan 8.150 nan 0.000 0.444 231 L N -0.727 120.459 121.223 -0.062 0.000 2.042 231 L HA -0.175 4.164 4.340 -0.002 0.000 0.210 231 L C 2.843 179.698 176.870 -0.025 0.000 1.076 231 L CA 1.213 56.025 54.840 -0.046 0.000 0.749 231 L CB -0.977 41.047 42.059 -0.058 0.000 0.893 231 L HN 0.532 nan 8.230 nan 0.000 0.432 232 G N 0.093 108.885 108.800 -0.014 0.000 2.418 232 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.217 232 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.217 232 G C 1.631 176.545 174.900 0.023 0.000 1.158 232 G CA 0.561 45.667 45.100 0.010 0.000 0.771 232 G HN 0.243 nan 8.290 nan 0.000 0.545 233 L N 0.110 121.345 121.223 0.019 0.000 2.156 233 L HA -0.006 4.333 4.340 -0.002 0.000 0.208 233 L C 2.942 179.829 176.870 0.028 0.000 1.095 233 L CA 0.132 54.987 54.840 0.025 0.000 0.770 233 L CB -0.268 41.808 42.059 0.028 0.000 0.914 233 L HN 0.075 nan 8.230 nan 0.000 0.439 234 V N 0.120 120.050 119.914 0.026 0.000 2.295 234 V HA -0.278 3.841 4.120 -0.002 0.000 0.246 234 V C 2.738 178.882 176.094 0.083 0.000 1.049 234 V CA 1.824 64.142 62.300 0.030 0.000 1.024 234 V CB -0.837 30.978 31.823 -0.013 0.000 0.648 234 V HN 0.477 nan 8.190 nan 0.000 0.447 235 A N -0.093 122.765 122.820 0.065 0.000 2.019 235 A HA -0.064 4.256 4.320 -0.002 0.000 0.219 235 A C 2.274 179.997 177.584 0.232 0.000 1.164 235 A CA 1.819 53.932 52.037 0.126 0.000 0.644 235 A CB -0.574 18.458 19.000 0.054 0.000 0.805 235 A HN 0.589 nan 8.150 nan 0.000 0.449 236 A N -1.764 121.120 122.820 0.107 0.000 2.167 236 A HA 0.385 4.704 4.320 -0.002 0.000 0.214 236 A C 1.819 179.335 177.584 -0.114 0.000 1.151 236 A CA 1.268 53.326 52.037 0.035 0.000 0.735 236 A CB -0.890 18.122 19.000 0.020 0.000 0.802 236 A HN 1.900 nan 8.150 nan 0.000 0.467 237 G N -0.777 107.946 108.800 -0.129 0.000 2.137 237 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.237 237 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.237 237 G C 0.345 175.183 174.900 -0.105 0.000 1.002 237 G CA 0.449 45.372 45.100 -0.296 0.000 0.702 237 G HN 0.432 nan 8.290 nan 0.000 0.515 238 E N -0.091 120.089 120.200 -0.034 0.000 2.479 238 E HA 0.388 4.737 4.350 -0.002 0.000 0.193 238 E C 1.424 178.039 176.600 0.025 0.000 1.049 238 E CA 1.095 57.492 56.400 -0.005 0.000 0.870 238 E CB 0.771 30.471 29.700 0.001 0.000 0.944 238 E HN 1.321 nan 8.360 nan 0.000 0.492 239 G N 0.912 109.738 108.800 0.043 0.000 2.336 239 G HA2 0.309 4.268 3.960 -0.002 0.000 0.286 239 G HA3 0.309 4.268 3.960 -0.002 0.000 0.286 239 G C -1.332 173.585 174.900 0.027 0.000 1.269 239 G CA -0.428 44.705 45.100 0.056 0.000 0.873 239 G HN 0.090 nan 8.290 nan 0.000 0.494 240 I N -2.659 117.917 120.570 0.011 0.000 3.002 240 I HA 0.929 5.098 4.170 -0.002 0.000 0.310 240 I C -0.545 175.605 176.117 0.056 0.000 1.087 240 I CA -1.101 60.186 61.300 -0.022 0.000 1.017 240 I CB 2.289 40.229 38.000 -0.100 0.000 1.226 240 I HN 0.731 nan 8.210 nan 0.000 0.443 241 S N 2.629 118.379 115.700 0.084 0.000 2.536 241 S HA 0.676 5.145 4.470 -0.002 0.000 0.271 241 S C -1.203 173.534 174.600 0.227 0.000 1.134 241 S CA -0.518 57.797 58.200 0.191 0.000 0.897 241 S CB 1.528 64.879 63.200 0.250 0.000 1.094 241 S HN 0.523 nan 8.310 nan 0.000 0.473 242 L N 4.368 125.754 121.223 0.273 0.000 2.290 242 L HA 0.641 4.980 4.340 -0.002 0.000 0.284 242 L C -0.158 177.000 176.870 0.480 0.000 1.078 242 L CA -0.094 54.911 54.840 0.275 0.000 0.815 242 L CB 1.262 43.420 42.059 0.165 0.000 1.162 242 L HN 0.499 nan 8.230 nan 0.000 0.435 243 V N 1.818 121.997 119.914 0.442 0.000 3.007 243 V HA 0.748 4.867 4.120 -0.002 0.000 0.311 243 V C -2.744 173.550 176.094 0.333 0.000 1.120 243 V CA -2.669 59.914 62.300 0.472 0.000 0.980 243 V CB 1.958 34.010 31.823 0.382 0.000 1.033 243 V HN 0.439 nan 8.190 nan 0.000 0.429 244 P HA 0.222 nan 4.420 nan 0.000 0.267 244 P C 0.854 178.194 177.300 0.068 0.000 1.200 244 P CA 0.729 63.912 63.100 0.139 0.000 0.772 244 P CB 0.906 32.642 31.700 0.060 0.000 0.855 245 A N 2.911 125.753 122.820 0.037 0.000 1.986 245 A HA -0.215 4.104 4.320 -0.002 0.000 0.220 245 A C 2.042 179.570 177.584 -0.093 0.000 1.171 245 A CA 2.342 54.360 52.037 -0.032 0.000 0.640 245 A CB -1.716 17.278 19.000 -0.011 0.000 0.811 245 A HN 0.621 nan 8.150 nan 0.000 0.451 246 S N -0.860 114.820 115.700 -0.033 0.000 2.474 246 S HA -0.109 4.360 4.470 -0.002 0.000 0.235 246 S C 1.520 176.079 174.600 -0.068 0.000 0.997 246 S CA 1.514 59.702 58.200 -0.019 0.000 0.949 246 S CB -1.104 62.130 63.200 0.057 0.000 0.766 246 S HN 0.534 nan 8.310 nan 0.000 0.517 247 T N 2.514 116.993 114.554 -0.125 0.000 2.977 247 T HA -0.102 4.247 4.350 -0.002 0.000 0.271 247 T C 1.565 175.945 174.700 -0.533 0.000 1.105 247 T CA 1.228 63.177 62.100 -0.252 0.000 1.116 247 T CB -0.424 68.390 68.868 -0.090 0.000 0.878 247 T HN 0.585 nan 8.240 nan 0.000 0.509 248 Q N 1.180 120.554 119.800 -0.709 0.000 2.443 248 Q HA -0.090 4.249 4.340 -0.002 0.000 0.213 248 Q C 2.490 178.292 176.000 -0.330 0.000 0.982 248 Q CA 1.218 56.544 55.803 -0.794 0.000 0.894 248 Q CB -0.304 28.104 28.738 -0.551 0.000 0.947 248 Q HN 0.712 nan 8.270 nan 0.000 0.480 249 S N -0.030 115.522 115.700 -0.246 0.000 2.447 249 S HA -0.056 4.413 4.470 -0.002 0.000 0.233 249 S C 0.950 175.461 174.600 -0.149 0.000 1.006 249 S CA 0.327 58.442 58.200 -0.141 0.000 0.957 249 S CB 0.072 63.228 63.200 -0.072 0.000 0.773 249 S HN 0.162 nan 8.310 nan 0.000 0.507 250 I N 2.863 123.301 120.570 -0.220 0.000 2.287 250 I HA 0.378 4.547 4.170 -0.002 0.000 0.290 250 I C -0.248 175.888 176.117 0.032 0.000 1.069 250 I CA -0.108 61.102 61.300 -0.150 0.000 1.237 250 I CB 0.430 38.261 38.000 -0.282 0.000 1.418 250 I HN 0.276 nan 8.210 nan 0.000 0.481 251 Q N 6.779 126.600 119.800 0.036 0.000 2.509 251 Q HA 0.472 4.811 4.340 -0.002 0.000 0.236 251 Q C -0.337 175.697 176.000 0.056 0.000 1.073 251 Q CA -0.376 55.477 55.803 0.083 0.000 0.867 251 Q CB 2.011 30.786 28.738 0.063 0.000 1.181 251 Q HN 0.572 nan 8.270 nan 0.000 0.526 252 L N 1.628 122.874 121.223 0.040 0.000 2.395 252 L HA 0.354 4.693 4.340 -0.002 0.000 0.269 252 L C 0.586 177.489 176.870 0.055 0.000 1.133 252 L CA -0.853 54.014 54.840 0.046 0.000 0.812 252 L CB 0.235 42.303 42.059 0.016 0.000 1.125 252 L HN 0.377 nan 8.230 nan 0.000 0.452 253 F N 3.696 123.626 119.950 -0.033 0.000 2.608 253 F HA -0.031 4.495 4.527 -0.002 0.000 0.380 253 F C 1.099 176.852 175.800 -0.079 0.000 1.083 253 F CA 0.213 58.187 58.000 -0.043 0.000 1.266 253 F CB -0.037 38.950 39.000 -0.022 0.000 1.076 253 F HN 0.625 nan 8.300 nan 0.000 0.574 254 N N 2.478 120.612 118.700 -0.943 0.000 2.741 254 N HA -0.261 4.478 4.740 -0.002 0.000 0.251 254 N C -0.959 174.188 175.510 -0.605 0.000 1.112 254 N CA 1.149 53.663 53.050 -0.893 0.000 0.750 254 N CB -1.541 36.346 38.487 -1.001 0.000 1.119 254 N HN 0.555 nan 8.380 nan 0.000 0.561 255 L N -0.196 120.798 121.223 -0.381 0.000 2.307 255 L HA 0.683 5.022 4.340 -0.002 0.000 0.284 255 L C -0.009 176.649 176.870 -0.353 0.000 1.023 255 L CA -0.337 54.300 54.840 -0.338 0.000 0.810 255 L CB 1.907 43.796 42.059 -0.282 0.000 1.231 255 L HN 0.026 nan 8.230 nan 0.000 0.423 256 S N 3.499 118.976 115.700 -0.372 0.000 2.513 256 S HA 0.641 5.110 4.470 -0.002 0.000 0.299 256 S C -1.389 172.992 174.600 -0.364 0.000 1.087 256 S CA -0.366 57.670 58.200 -0.274 0.000 1.012 256 S CB 0.654 63.755 63.200 -0.166 0.000 1.044 256 S HN 0.441 nan 8.310 nan 0.000 0.485 257 Y N 2.419 122.690 120.300 -0.048 0.000 2.331 257 Y HA 0.502 5.051 4.550 -0.002 0.000 0.338 257 Y C -0.001 175.882 175.900 -0.029 0.000 0.976 257 Y CA -0.722 57.359 58.100 -0.032 0.000 1.137 257 Y CB 1.321 39.766 38.460 -0.025 0.000 1.172 257 Y HN 0.302 nan 8.280 nan 0.000 0.478 258 V N 6.158 126.130 119.914 0.097 0.000 2.398 258 V HA 0.388 4.507 4.120 -0.002 0.000 0.286 258 V C -2.284 173.835 176.094 0.041 0.000 1.026 258 V CA -2.565 59.761 62.300 0.042 0.000 0.868 258 V CB 1.495 33.318 31.823 0.001 0.000 0.982 258 V HN 0.561 nan 8.190 nan 0.000 0.443 259 P HA 0.171 nan 4.420 nan 0.000 0.268 259 P C -0.811 176.465 177.300 -0.040 0.000 1.205 259 P CA -0.318 62.779 63.100 -0.005 0.000 0.771 259 P CB 0.597 32.284 31.700 -0.022 0.000 0.858 260 L N 4.126 125.326 121.223 -0.040 0.000 2.272 260 L HA 0.247 4.586 4.340 -0.002 0.000 0.289 260 L C 0.612 177.416 176.870 -0.110 0.000 1.032 260 L CA 0.010 54.805 54.840 -0.075 0.000 0.810 260 L CB 0.432 42.467 42.059 -0.039 0.000 1.205 260 L HN 0.330 nan 8.230 nan 0.000 0.422 261 L N 2.041 123.133 121.223 -0.219 0.000 2.446 261 L HA 0.109 4.449 4.340 -0.002 0.000 0.219 261 L C 0.002 176.836 176.870 -0.061 0.000 1.116 261 L CA -0.020 54.687 54.840 -0.222 0.000 0.844 261 L CB -0.241 41.495 42.059 -0.539 0.000 0.970 261 L HN 0.635 nan 8.230 nan 0.000 0.457 262 D N 1.202 121.601 120.400 -0.002 0.000 2.450 262 D HA 0.005 4.644 4.640 -0.002 0.000 0.247 262 D C -1.531 174.762 176.300 -0.012 0.000 1.162 262 D CA -0.845 53.169 54.000 0.023 0.000 0.879 262 D CB 0.534 41.305 40.800 -0.048 0.000 1.163 262 D HN -0.043 nan 8.370 nan 0.000 0.472 263 P HA -0.108 nan 4.420 nan 0.000 0.222 263 P C 0.458 177.760 177.300 0.003 0.000 1.147 263 P CA 0.845 63.944 63.100 -0.001 0.000 0.790 263 P CB 0.169 31.872 31.700 0.004 0.000 0.780 264 D N -1.021 119.386 120.400 0.012 0.000 2.340 264 D HA 0.082 4.721 4.640 -0.002 0.000 0.217 264 D C 0.536 176.833 176.300 -0.006 0.000 1.081 264 D CA -0.278 53.736 54.000 0.024 0.000 0.842 264 D CB -0.728 40.114 40.800 0.070 0.000 0.934 264 D HN -0.024 nan 8.370 nan 0.000 0.511 265 A N 1.117 123.919 122.820 -0.029 0.000 2.981 265 A HA 0.461 4.780 4.320 -0.002 0.000 0.280 265 A C 0.138 177.724 177.584 0.004 0.000 1.743 265 A CA -0.459 51.546 52.037 -0.054 0.000 1.430 265 A CB -1.430 17.525 19.000 -0.075 0.000 1.085 265 A HN 0.445 nan 8.150 nan 0.000 0.597 266 I N -2.448 118.148 120.570 0.044 0.000 3.174 266 I HA 0.855 5.024 4.170 -0.002 0.000 0.313 266 I C -0.364 175.880 176.117 0.212 0.000 1.155 266 I CA -0.747 60.606 61.300 0.088 0.000 0.977 266 I CB 2.218 40.242 38.000 0.041 0.000 1.248 266 I HN 0.011 nan 8.210 nan 0.000 0.453 267 T N 3.076 117.727 114.554 0.162 0.000 2.928 267 T HA 0.656 5.005 4.350 -0.002 0.000 0.296 267 T C -2.973 171.726 174.700 -0.001 0.000 1.000 267 T CA -1.536 60.644 62.100 0.133 0.000 0.989 267 T CB 1.637 70.654 68.868 0.249 0.000 1.005 267 T HN 0.703 nan 8.240 nan 0.000 0.442 268 P HA 0.486 nan 4.420 nan 0.000 0.277 268 P C -0.875 176.290 177.300 -0.225 0.000 1.240 268 P CA -0.508 62.462 63.100 -0.217 0.000 0.798 268 P CB 1.065 32.578 31.700 -0.311 0.000 0.979 269 I N 2.664 123.066 120.570 -0.280 0.000 2.406 269 I HA 0.341 4.510 4.170 -0.002 0.000 0.290 269 I C -0.394 175.596 176.117 -0.210 0.000 0.999 269 I CA -0.824 60.407 61.300 -0.115 0.000 1.124 269 I CB 1.137 39.158 38.000 0.035 0.000 1.289 269 I HN 0.274 nan 8.210 nan 0.000 0.441 270 Y N 5.765 126.123 120.300 0.097 0.000 2.468 270 Y HA 0.575 5.124 4.550 -0.001 0.000 0.342 270 Y C -0.166 175.721 175.900 -0.023 0.000 1.021 270 Y CA -0.838 57.285 58.100 0.038 0.000 1.079 270 Y CB 2.169 40.632 38.460 0.004 0.000 1.226 270 Y HN 0.399 nan 8.280 nan 0.000 0.460 271 I N 2.429 123.014 120.570 0.025 0.000 2.354 271 I HA 0.776 4.945 4.170 -0.002 0.000 0.292 271 I C -0.911 175.113 176.117 -0.155 0.000 0.989 271 I CA -0.438 60.693 61.300 -0.282 0.000 1.188 271 I CB 0.518 38.229 38.000 -0.481 0.000 1.342 271 I HN 0.734 nan 8.210 nan 0.000 0.457 272 A N 7.415 130.131 122.820 -0.174 0.000 2.337 272 A HA 0.835 5.154 4.320 -0.002 0.000 0.329 272 A C -0.863 176.647 177.584 -0.122 0.000 1.146 272 A CA -0.408 51.558 52.037 -0.118 0.000 0.800 272 A CB 1.572 20.511 19.000 -0.101 0.000 1.220 272 A HN 0.781 nan 8.150 nan 0.000 0.472 273 V N -0.509 119.351 119.914 -0.091 0.000 3.182 273 V HA 0.665 4.784 4.120 -0.002 0.000 0.308 273 V C -0.220 175.825 176.094 -0.083 0.000 1.240 273 V CA -1.438 60.806 62.300 -0.095 0.000 1.063 273 V CB 1.269 33.031 31.823 -0.103 0.000 1.076 273 V HN 0.959 nan 8.190 nan 0.000 0.446 274 R N 1.393 121.841 120.500 -0.087 0.000 2.679 274 R HA 0.168 4.507 4.340 -0.002 0.000 0.268 274 R C 0.121 176.379 176.300 -0.069 0.000 1.044 274 R CA -0.112 55.944 56.100 -0.074 0.000 1.105 274 R CB 0.040 30.297 30.300 -0.073 0.000 0.989 274 R HN 0.792 nan 8.270 nan 0.000 0.447 275 N N 4.251 122.917 118.700 -0.056 0.000 2.971 275 N HA 0.036 4.775 4.740 -0.002 0.000 0.294 275 N C -0.829 174.654 175.510 -0.045 0.000 1.210 275 N CA 0.220 53.242 53.050 -0.046 0.000 1.157 275 N CB -0.106 38.358 38.487 -0.039 0.000 1.450 275 N HN 0.464 nan 8.380 nan 0.000 0.527 276 M N -1.728 117.839 119.600 -0.055 0.000 3.008 276 M HA 0.411 4.890 4.480 -0.002 0.000 0.271 276 M C -0.730 175.528 176.300 -0.071 0.000 1.265 276 M CA -1.043 54.222 55.300 -0.057 0.000 0.817 276 M CB 1.357 33.919 32.600 -0.064 0.000 1.638 276 M HN -0.053 nan 8.290 nan 0.000 0.479 277 E N 1.547 121.706 120.200 -0.068 0.000 2.366 277 E HA 0.104 4.453 4.350 -0.002 0.000 0.266 277 E C -0.995 175.491 176.600 -0.191 0.000 1.015 277 E CA 0.041 56.398 56.400 -0.071 0.000 0.906 277 E CB 0.661 30.342 29.700 -0.032 0.000 0.979 277 E HN 0.530 nan 8.360 nan 0.000 0.443 278 E N 2.354 122.317 120.200 -0.395 0.000 2.452 278 E HA -0.025 4.324 4.350 -0.002 0.000 0.261 278 E C -0.071 176.148 176.600 -0.635 0.000 0.987 278 E CA 0.082 56.059 56.400 -0.704 0.000 0.926 278 E CB 0.670 29.557 29.700 -1.355 0.000 0.934 278 E HN 0.531 nan 8.360 nan 0.000 0.452 279 S N 1.698 117.155 115.700 -0.404 0.000 2.580 279 S HA -0.036 4.434 4.470 -0.002 0.000 0.266 279 S C 1.238 175.649 174.600 -0.314 0.000 1.354 279 S CA -0.029 58.019 58.200 -0.255 0.000 1.008 279 S CB 0.775 63.933 63.200 -0.070 0.000 0.898 279 S HN 0.617 nan 8.310 nan 0.000 0.555 280 T N 0.219 114.581 114.554 -0.321 0.000 2.653 280 T HA -0.243 4.106 4.350 -0.002 0.000 0.268 280 T C 1.392 175.924 174.700 -0.280 0.000 1.035 280 T CA 2.182 64.088 62.100 -0.322 0.000 1.154 280 T CB -1.096 67.403 68.868 -0.615 0.000 0.862 280 T HN 0.748 nan 8.240 nan 0.000 0.441 281 Y N 1.108 121.390 120.300 -0.031 0.000 2.200 281 Y HA 0.104 4.653 4.550 -0.003 0.000 0.290 281 Y C 2.598 178.454 175.900 -0.073 0.000 1.137 281 Y CA -0.166 57.926 58.100 -0.013 0.000 1.163 281 Y CB -0.674 37.788 38.460 0.005 0.000 0.988 281 Y HN 0.129 nan 8.280 nan 0.000 0.518 282 I N -1.161 119.340 120.570 -0.116 0.000 2.353 282 I HA -0.264 3.905 4.170 -0.002 0.000 0.248 282 I C 1.883 177.629 176.117 -0.619 0.000 1.119 282 I CA 1.236 62.301 61.300 -0.392 0.000 1.417 282 I CB -1.361 36.328 38.000 -0.518 0.000 1.078 282 I HN 0.195 nan 8.210 nan 0.000 0.421 283 Y N 1.496 121.499 120.300 -0.496 0.000 2.207 283 Y HA -0.185 4.364 4.550 -0.002 0.000 0.287 283 Y C 2.945 178.743 175.900 -0.170 0.000 1.156 283 Y CA 1.249 59.091 58.100 -0.430 0.000 1.182 283 Y CB -0.984 37.280 38.460 -0.327 0.000 0.979 283 Y HN 0.117 nan 8.280 nan 0.000 0.521 284 S N -0.213 115.532 115.700 0.075 0.000 2.382 284 S HA -0.159 4.310 4.470 -0.002 0.000 0.228 284 S C 2.042 176.705 174.600 0.105 0.000 1.027 284 S CA 1.137 59.431 58.200 0.156 0.000 0.991 284 S CB -0.634 62.656 63.200 0.149 0.000 0.823 284 S HN 0.342 nan 8.310 nan 0.000 0.469 285 L N 0.922 122.070 121.223 -0.124 0.000 2.046 285 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 285 L C 1.935 178.786 176.870 -0.032 0.000 1.077 285 L CA 1.791 56.386 54.840 -0.407 0.000 0.747 285 L CB -0.918 40.779 42.059 -0.603 0.000 0.896 285 L HN 0.220 nan 8.230 nan 0.000 0.432 286 Y N 0.728 120.944 120.300 -0.140 0.000 2.165 286 Y HA -0.248 4.301 4.550 -0.001 0.000 0.286 286 Y C 2.616 178.447 175.900 -0.114 0.000 1.155 286 Y CA 1.519 59.526 58.100 -0.156 0.000 1.164 286 Y CB -1.018 37.377 38.460 -0.109 0.000 0.978 286 Y HN 0.412 nan 8.280 nan 0.000 0.513 287 E N -0.870 119.421 120.200 0.152 0.000 2.085 287 E HA -0.169 4.180 4.350 -0.002 0.000 0.194 287 E C 2.087 178.745 176.600 0.097 0.000 0.994 287 E CA 1.944 58.415 56.400 0.117 0.000 0.801 287 E CB -0.238 29.553 29.700 0.151 0.000 0.743 287 E HN 0.375 nan 8.360 nan 0.000 0.453 288 T N 1.144 115.768 114.554 0.118 0.000 2.777 288 T HA -0.109 4.240 4.350 -0.002 0.000 0.266 288 T C 1.967 176.712 174.700 0.075 0.000 1.040 288 T CA 0.884 63.058 62.100 0.123 0.000 1.141 288 T CB -0.173 68.797 68.868 0.169 0.000 0.868 288 T HN 0.104 nan 8.240 nan 0.000 0.444 289 I N 0.765 121.351 120.570 0.027 0.000 2.226 289 I HA -0.183 3.986 4.170 -0.002 0.000 0.245 289 I C 2.763 178.886 176.117 0.010 0.000 1.100 289 I CA 1.339 62.618 61.300 -0.036 0.000 1.374 289 I CB -0.319 37.577 38.000 -0.173 0.000 1.057 289 I HN 0.108 nan 8.210 nan 0.000 0.413 290 R N 0.239 120.751 120.500 0.020 0.000 2.091 290 R HA -0.236 4.103 4.340 -0.002 0.000 0.238 290 R C 2.323 178.710 176.300 0.145 0.000 1.136 290 R CA 1.543 57.763 56.100 0.200 0.000 0.959 290 R CB -0.405 29.970 30.300 0.124 0.000 0.856 290 R HN 0.448 nan 8.270 nan 0.000 0.437 291 Q N 0.657 120.462 119.800 0.008 0.000 2.020 291 Q HA -0.187 4.152 4.340 -0.002 0.000 0.202 291 Q C 1.920 177.658 176.000 -0.436 0.000 0.982 291 Q CA 1.641 57.306 55.803 -0.230 0.000 0.838 291 Q CB -0.008 28.627 28.738 -0.172 0.000 0.899 291 Q HN 0.254 nan 8.270 nan 0.000 0.423 292 I N -0.266 120.254 120.570 -0.084 0.000 2.252 292 I HA -0.250 3.920 4.170 -0.002 0.000 0.245 292 I C 1.771 178.034 176.117 0.244 0.000 1.102 292 I CA 0.938 62.297 61.300 0.099 0.000 1.385 292 I CB -0.283 37.874 38.000 0.260 0.000 1.064 292 I HN 0.252 nan 8.210 nan 0.000 0.414 293 Y N 0.550 120.929 120.300 0.131 0.000 2.274 293 Y HA -0.189 4.360 4.550 -0.001 0.000 0.290 293 Y C 2.495 178.421 175.900 0.042 0.000 1.145 293 Y CA 0.754 58.995 58.100 0.234 0.000 1.203 293 Y CB -1.060 37.640 38.460 0.400 0.000 0.984 293 Y HN 0.143 nan 8.280 nan 0.000 0.533 294 A N -0.909 121.993 122.820 0.136 0.000 1.897 294 A HA -0.169 4.151 4.320 -0.002 0.000 0.215 294 A C 1.866 179.488 177.584 0.062 0.000 1.181 294 A CA 1.292 53.355 52.037 0.044 0.000 0.620 294 A CB -1.125 17.878 19.000 0.005 0.000 0.821 294 A HN 0.410 nan 8.150 nan 0.000 0.443 295 Y N 0.701 121.014 120.300 0.021 0.000 2.207 295 Y HA -0.115 4.434 4.550 -0.001 0.000 0.287 295 Y C 2.303 178.123 175.900 -0.134 0.000 1.156 295 Y CA 1.068 59.150 58.100 -0.030 0.000 1.182 295 Y CB -0.445 38.019 38.460 0.007 0.000 0.979 295 Y HN 0.358 nan 8.280 nan 0.000 0.521 296 E N -1.014 119.126 120.200 -0.100 0.000 2.435 296 E HA 0.070 4.419 4.350 -0.002 0.000 0.195 296 E C 1.692 177.924 176.600 -0.614 0.000 1.029 296 E CA 0.802 56.925 56.400 -0.462 0.000 0.865 296 E CB -0.215 28.961 29.700 -0.874 0.000 0.833 296 E HN 0.496 nan 8.360 nan 0.000 0.510 297 G N 1.717 110.296 108.800 -0.369 0.000 2.160 297 G HA2 -0.265 3.695 3.960 -0.002 0.000 0.244 297 G HA3 -0.265 3.695 3.960 -0.002 0.000 0.244 297 G C -0.109 174.658 174.900 -0.222 0.000 1.022 297 G CA -0.078 44.879 45.100 -0.239 0.000 0.741 297 G HN 0.093 nan 8.290 nan 0.000 0.508 298 F N 1.618 121.500 119.950 -0.112 0.000 2.471 298 F HA 0.482 5.008 4.527 -0.002 0.000 0.353 298 F C 1.555 177.256 175.800 -0.165 0.000 1.113 298 F CA -0.144 57.752 58.000 -0.174 0.000 1.262 298 F CB 0.788 39.614 39.000 -0.290 0.000 1.146 298 F HN 0.193 nan 8.300 nan 0.000 0.578 299 T N 0.836 115.418 114.554 0.045 0.000 2.780 299 T HA 0.523 4.872 4.350 -0.002 0.000 0.294 299 T C -0.446 174.147 174.700 -0.180 0.000 0.949 299 T CA -0.773 61.294 62.100 -0.055 0.000 1.074 299 T CB 0.948 69.793 68.868 -0.039 0.000 0.910 299 T HN 0.407 nan 8.240 nan 0.000 0.501 300 E N 3.022 123.081 120.200 -0.235 0.000 2.317 300 E HA 0.497 4.846 4.350 -0.002 0.000 0.270 300 E C -2.339 174.161 176.600 -0.166 0.000 0.885 300 E CA -2.046 54.101 56.400 -0.421 0.000 0.760 300 E CB 1.778 30.931 29.700 -0.910 0.000 1.227 300 E HN 0.600 nan 8.360 nan 0.000 0.434 301 P HA 0.319 nan 4.420 nan 0.000 0.274 301 P C -2.574 174.786 177.300 0.100 0.000 1.246 301 P CA -1.313 61.800 63.100 0.021 0.000 0.795 301 P CB -0.626 31.103 31.700 0.049 0.000 1.006 302 P HA 0.023 nan 4.420 nan 0.000 0.266 302 P C 0.070 177.446 177.300 0.126 0.000 1.195 302 P CA 0.385 63.541 63.100 0.094 0.000 0.768 302 P CB -0.057 31.678 31.700 0.058 0.000 0.838 303 N N -1.273 117.506 118.700 0.132 0.000 2.714 303 N HA -0.208 4.531 4.740 -0.002 0.000 0.250 303 N C -0.615 174.991 175.510 0.159 0.000 1.117 303 N CA 0.570 53.692 53.050 0.120 0.000 0.719 303 N CB -1.780 36.748 38.487 0.069 0.000 1.081 303 N HN 0.579 nan 8.380 nan 0.000 0.557 304 W N 2.016 123.322 121.300 0.011 0.000 2.381 304 W HA 0.365 5.024 4.660 -0.001 0.000 0.321 304 W C 1.243 177.744 176.519 -0.030 0.000 1.407 304 W CA 0.308 57.645 57.345 -0.012 0.000 1.274 304 W CB 0.029 29.486 29.460 -0.006 0.000 1.310 304 W HN 0.234 nan 8.180 nan 0.000 0.551 305 L N 3.841 124.704 121.223 -0.600 0.000 4.367 305 L HA -0.314 4.025 4.340 -0.002 0.000 0.424 305 L C 0.146 176.907 176.870 -0.182 0.000 1.152 305 L CA 0.688 55.106 54.840 -0.704 0.000 0.974 305 L CB -1.536 39.740 42.059 -1.304 0.000 2.012 305 L HN 0.552 nan 8.230 nan 0.000 0.922 306 E N 0.043 120.227 120.200 -0.027 0.000 2.146 306 E HA 0.174 4.523 4.350 -0.002 0.000 0.282 306 E C 0.277 176.962 176.600 0.142 0.000 0.989 306 E CA -0.438 56.004 56.400 0.071 0.000 0.799 306 E CB 0.790 30.531 29.700 0.068 0.000 1.088 306 E HN 0.187 nan 8.360 nan 0.000 0.397 307 H N 4.237 123.296 119.070 -0.017 0.000 2.848 307 H HA 0.024 4.579 4.556 -0.002 0.000 0.317 307 H C -0.872 174.397 175.328 -0.098 0.000 1.046 307 H CA -0.148 55.788 56.048 -0.187 0.000 1.470 307 H CB 0.536 29.801 29.762 -0.828 0.000 1.483 307 H HN 0.505 nan 8.280 nan 0.000 0.548 308 H N 5.557 124.490 119.070 -0.229 0.000 2.505 308 H HA 0.074 4.629 4.556 -0.002 0.000 0.338 308 H C -0.385 174.691 175.328 -0.420 0.000 1.057 308 H CA -0.837 54.972 56.048 -0.397 0.000 1.202 308 H CB 0.529 30.136 29.762 -0.258 0.000 1.466 308 H HN 0.912 nan 8.280 nan 0.000 0.499 309 H N 2.089 120.709 119.070 -0.751 0.000 3.073 309 H HA -0.065 4.489 4.556 -0.002 0.000 0.340 309 H C 0.596 175.902 175.328 -0.036 0.000 1.054 309 H CA 0.758 56.570 56.048 -0.392 0.000 1.372 309 H CB 0.229 29.710 29.762 -0.468 0.000 1.314 309 H HN 0.767 nan 8.280 nan 0.000 0.603 310 H N -0.678 118.514 119.070 0.205 0.000 2.529 310 H HA 0.250 4.805 4.556 -0.002 0.000 0.277 310 H C -0.024 175.481 175.328 0.295 0.000 1.004 310 H CA 0.209 56.383 56.048 0.210 0.000 1.167 310 H CB 0.006 29.871 29.762 0.171 0.000 1.445 310 H HN 0.848 nan 8.280 nan 0.000 0.554 311 H N 0.000 119.071 119.070 0.002 0.000 2.539 311 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 311 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 311 H CB 0.000 29.688 29.762 -0.124 0.000 1.292 311 H HN 0.000 nan 8.280 nan 0.000 0.496