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 2aii_1_X DATA FIRST_RESID 86 DATA SEQUENCE LAHSKMVPIP AGVFTMGTDD PQIKQDGEAP ARRVTIDAFY MDAYEVSNTE DATA SEQUENCE FEKFVNSTGY LTEAEKFGDS FVFEGMLXXX XXXXXXXXXA AAPWWLPVKG DATA SEQUENCE ANWRHPEGPD STILHRPDHP VLHVSWNDAV AYcTWAGKRL PTEAEWEYSc DATA SEQUENCE RGGLHNRLFP WGNKLQPKGQ HYANIWQGEF PVTNTGEDGF QGTAPVDAFP DATA SEQUENCE PNGYGLYNIV GNAWEWTSDW WTVHHSVEET LNPKGPPSGK DRVKKGGSYM DATA SEQUENCE CHRSYCYRYR cAARSQNTPD SSASNLGFRc AADRLP 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 86 L HA 0.000 nan 4.340 nan 0.000 0.249 86 L C 0.000 176.704 176.870 -0.277 0.000 1.165 86 L CA 0.000 54.599 54.840 -0.401 0.000 0.813 86 L CB 0.000 41.682 42.059 -0.628 0.000 0.961 87 A N -0.161 122.519 122.820 -0.233 0.000 3.253 87 A HA 0.523 4.841 4.320 -0.003 0.000 0.290 87 A C 0.448 178.113 177.584 0.136 0.000 0.950 87 A CA 0.203 52.228 52.037 -0.019 0.000 0.986 87 A CB -0.741 18.297 19.000 0.063 0.000 1.104 87 A HN 1.222 nan 8.150 nan 0.000 0.481 88 H N 0.423 119.488 119.070 -0.008 0.000 2.556 88 H HA -0.015 4.539 4.556 -0.003 0.000 0.268 88 H C 1.604 177.048 175.328 0.193 0.000 0.996 88 H CA 0.719 56.743 56.048 -0.040 0.000 1.157 88 H CB 0.459 30.086 29.762 -0.225 0.000 1.355 88 H HN 0.661 nan 8.280 nan 0.000 0.597 89 S N 0.259 116.130 115.700 0.285 0.000 2.554 89 S HA 0.022 4.490 4.470 -0.003 0.000 0.226 89 S C 0.616 175.334 174.600 0.197 0.000 0.980 89 S CA -0.807 57.540 58.200 0.244 0.000 0.939 89 S CB 0.028 63.348 63.200 0.200 0.000 0.832 89 S HN 0.341 nan 8.310 nan 0.000 0.486 90 K N 1.477 122.012 120.400 0.224 0.000 2.355 90 K HA 0.377 4.695 4.320 -0.003 0.000 0.270 90 K C -0.354 176.297 176.600 0.085 0.000 1.003 90 K CA -0.220 56.149 56.287 0.136 0.000 0.957 90 K CB 0.389 32.977 32.500 0.147 0.000 0.939 90 K HN 0.201 nan 8.250 nan 0.000 0.482 91 M N 2.546 122.180 119.600 0.057 0.000 2.598 91 M HA 0.324 4.802 4.480 -0.003 0.000 0.317 91 M C -0.547 175.798 176.300 0.076 0.000 1.179 91 M CA -1.382 53.957 55.300 0.064 0.000 0.936 91 M CB 2.144 34.798 32.600 0.091 0.000 1.713 91 M HN 0.625 nan 8.290 nan 0.000 0.460 92 V N -0.518 119.420 119.914 0.039 0.000 2.815 92 V HA 0.745 4.863 4.120 -0.003 0.000 0.314 92 V C -2.791 173.235 176.094 -0.112 0.000 1.064 92 V CA -2.261 60.032 62.300 -0.012 0.000 0.952 92 V CB 1.436 33.207 31.823 -0.088 0.000 1.020 92 V HN 0.660 nan 8.190 nan 0.000 0.439 93 P HA 0.385 nan 4.420 nan 0.000 0.287 93 P C -0.791 176.128 177.300 -0.635 0.000 1.294 93 P CA -0.082 62.643 63.100 -0.625 0.000 0.776 93 P CB 0.865 32.302 31.700 -0.439 0.000 0.889 94 I N 6.479 126.534 120.570 -0.858 0.000 2.325 94 I HA 0.248 4.416 4.170 -0.003 0.000 0.291 94 I C -1.744 173.996 176.117 -0.628 0.000 1.019 94 I CA -2.889 57.846 61.300 -0.942 0.000 1.302 94 I CB 0.798 38.084 38.000 -1.189 0.000 1.401 94 I HN 0.162 nan 8.210 nan 0.000 0.485 95 P HA 0.164 nan 4.420 nan 0.000 0.274 95 P C -0.419 176.883 177.300 0.003 0.000 1.231 95 P CA -0.450 62.511 63.100 -0.231 0.000 0.790 95 P CB 0.904 32.496 31.700 -0.180 0.000 0.951 96 A N 1.636 124.469 122.820 0.022 0.000 2.531 96 A HA 0.511 4.829 4.320 -0.003 0.000 0.236 96 A C 0.785 178.433 177.584 0.107 0.000 1.062 96 A CA 1.009 53.086 52.037 0.066 0.000 0.760 96 A CB -0.907 18.109 19.000 0.027 0.000 0.995 96 A HN 0.804 nan 8.150 nan 0.000 0.501 97 G N -0.658 108.169 108.800 0.045 0.000 2.495 97 G HA2 0.539 4.497 3.960 -0.003 0.000 0.294 97 G HA3 0.539 4.497 3.960 -0.003 0.000 0.294 97 G C -1.555 173.312 174.900 -0.055 0.000 1.397 97 G CA -0.185 44.955 45.100 0.066 0.000 0.790 97 G HN 1.163 nan 8.290 nan 0.000 0.486 98 V N 0.500 120.443 119.914 0.049 0.000 2.555 98 V HA 0.855 4.973 4.120 -0.003 0.000 0.302 98 V C -0.500 175.727 176.094 0.221 0.000 1.038 98 V CA -0.547 61.791 62.300 0.064 0.000 0.887 98 V CB 0.933 32.771 31.823 0.025 0.000 0.991 98 V HN 1.092 nan 8.190 nan 0.000 0.434 99 F N 0.836 120.775 119.950 -0.018 0.000 2.685 99 F HA 0.770 5.295 4.527 -0.003 0.000 0.315 99 F C -0.443 175.409 175.800 0.087 0.000 1.126 99 F CA -0.919 57.146 58.000 0.110 0.000 0.950 99 F CB 1.574 40.727 39.000 0.254 0.000 1.360 99 F HN 0.274 nan 8.300 nan 0.000 0.469 100 T N 3.799 118.332 114.554 -0.035 0.000 2.738 100 T HA 0.399 4.748 4.350 -0.003 0.000 0.298 100 T C -0.350 174.139 174.700 -0.352 0.000 0.962 100 T CA -0.273 61.701 62.100 -0.211 0.000 0.972 100 T CB 0.380 69.263 68.868 0.025 0.000 0.928 100 T HN 0.745 nan 8.240 nan 0.000 0.474 101 M N 3.486 122.709 119.600 -0.627 0.000 2.277 101 M HA 0.541 5.019 4.480 -0.003 0.000 0.350 101 M C 0.735 176.932 176.300 -0.171 0.000 1.180 101 M CA 0.694 55.791 55.300 -0.339 0.000 1.103 101 M CB 0.354 32.704 32.600 -0.417 0.000 1.577 101 M HN 0.880 nan 8.290 nan 0.000 0.459 102 G N 1.921 110.676 108.800 -0.076 0.000 2.645 102 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.239 102 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.239 102 G C -0.560 174.285 174.900 -0.092 0.000 1.331 102 G CA -0.149 44.896 45.100 -0.092 0.000 0.890 102 G HN 1.012 nan 8.290 nan 0.000 0.572 103 T N -1.663 112.837 114.554 -0.090 0.000 2.942 103 T HA 0.541 4.889 4.350 -0.003 0.000 0.327 103 T C -0.416 174.240 174.700 -0.073 0.000 1.360 103 T CA 0.424 62.467 62.100 -0.097 0.000 1.055 103 T CB 1.650 70.446 68.868 -0.119 0.000 1.261 103 T HN 0.445 nan 8.240 nan 0.000 0.485 104 D N 2.038 122.397 120.400 -0.068 0.000 2.340 104 D HA 0.157 4.795 4.640 -0.003 0.000 0.220 104 D C 0.005 176.277 176.300 -0.047 0.000 1.039 104 D CA 0.300 54.271 54.000 -0.049 0.000 0.866 104 D CB 0.439 41.215 40.800 -0.040 0.000 0.913 104 D HN 0.524 nan 8.370 nan 0.000 0.523 105 D N 0.965 121.328 120.400 -0.062 0.000 2.795 105 D HA 0.133 4.771 4.640 -0.003 0.000 0.335 105 D C -2.483 173.778 176.300 -0.065 0.000 1.262 105 D CA -2.052 51.914 54.000 -0.057 0.000 0.885 105 D CB 0.801 41.563 40.800 -0.063 0.000 1.047 105 D HN -0.038 nan 8.370 nan 0.000 0.500 106 P HA 0.036 nan 4.420 nan 0.000 0.268 106 P C 0.366 177.638 177.300 -0.047 0.000 1.205 106 P CA -0.049 63.016 63.100 -0.058 0.000 0.771 106 P CB 1.404 33.082 31.700 -0.036 0.000 0.858 107 Q N 1.622 121.380 119.800 -0.070 0.000 2.349 107 Q HA 0.221 4.559 4.340 -0.003 0.000 0.209 107 Q C 0.705 176.706 176.000 0.002 0.000 0.920 107 Q CA 0.892 56.680 55.803 -0.025 0.000 0.901 107 Q CB 0.409 29.106 28.738 -0.068 0.000 1.021 107 Q HN 0.559 nan 8.270 nan 0.000 0.519 108 I N 1.410 121.967 120.570 -0.021 0.000 2.555 108 I HA 0.193 4.361 4.170 -0.003 0.000 0.275 108 I C 0.754 176.880 176.117 0.016 0.000 1.082 108 I CA -0.233 61.075 61.300 0.012 0.000 1.167 108 I CB 1.105 39.117 38.000 0.020 0.000 1.312 108 I HN -0.150 nan 8.210 nan 0.000 0.493 109 K N 2.809 123.217 120.400 0.012 0.000 2.097 109 K HA -0.187 4.131 4.320 -0.003 0.000 0.206 109 K C 2.081 178.685 176.600 0.008 0.000 1.049 109 K CA 1.277 57.566 56.287 0.004 0.000 0.933 109 K CB 0.048 32.549 32.500 0.002 0.000 0.717 109 K HN 0.611 nan 8.250 nan 0.000 0.442 110 Q N 0.768 120.583 119.800 0.026 0.000 2.297 110 Q HA -0.191 4.147 4.340 -0.003 0.000 0.208 110 Q C 0.418 176.466 176.000 0.081 0.000 0.981 110 Q CA 1.427 57.252 55.803 0.038 0.000 0.876 110 Q CB -0.221 28.545 28.738 0.048 0.000 0.921 110 Q HN 0.274 nan 8.270 nan 0.000 0.446 111 D N 0.893 121.361 120.400 0.113 0.000 2.328 111 D HA 0.154 4.793 4.640 -0.003 0.000 0.226 111 D C 0.521 176.856 176.300 0.059 0.000 1.066 111 D CA 0.854 54.994 54.000 0.233 0.000 0.861 111 D CB 0.021 40.979 40.800 0.263 0.000 0.912 111 D HN 0.507 nan 8.370 nan 0.000 0.521 112 G N 1.704 110.485 108.800 -0.031 0.000 2.295 112 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.287 112 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.287 112 G C 0.815 175.752 174.900 0.060 0.000 1.055 112 G CA 0.269 45.331 45.100 -0.064 0.000 0.922 112 G HN 0.360 nan 8.290 nan 0.000 0.503 113 E N -0.392 119.820 120.200 0.019 0.000 2.204 113 E HA 0.227 4.575 4.350 -0.003 0.000 0.194 113 E C 1.764 178.355 176.600 -0.017 0.000 0.989 113 E CA 0.883 57.278 56.400 -0.009 0.000 0.824 113 E CB 0.130 29.808 29.700 -0.036 0.000 0.756 113 E HN 0.842 nan 8.360 nan 0.000 0.477 114 A N 1.930 124.754 122.820 0.008 0.000 2.311 114 A HA 0.482 4.800 4.320 -0.003 0.000 0.334 114 A C -2.415 175.210 177.584 0.068 0.000 1.139 114 A CA -1.545 50.496 52.037 0.006 0.000 0.830 114 A CB 0.616 19.610 19.000 -0.010 0.000 1.234 114 A HN -0.124 nan 8.150 nan 0.000 0.483 115 P HA 0.440 nan 4.420 nan 0.000 0.282 115 P C -0.289 176.986 177.300 -0.041 0.000 1.259 115 P CA -0.164 62.934 63.100 -0.004 0.000 0.826 115 P CB 1.131 32.830 31.700 -0.000 0.000 1.064 116 A N 3.084 125.869 122.820 -0.058 0.000 2.540 116 A HA 0.309 4.627 4.320 -0.003 0.000 0.239 116 A C 0.673 178.203 177.584 -0.091 0.000 1.061 116 A CA 0.140 52.126 52.037 -0.085 0.000 0.758 116 A CB -0.336 18.620 19.000 -0.073 0.000 0.991 116 A HN 0.676 nan 8.150 nan 0.000 0.502 117 R N 2.285 122.700 120.500 -0.142 0.000 2.626 117 R HA 0.514 4.852 4.340 -0.003 0.000 0.274 117 R C -1.318 174.848 176.300 -0.223 0.000 1.031 117 R CA -1.040 54.972 56.100 -0.147 0.000 0.898 117 R CB 1.104 31.324 30.300 -0.133 0.000 1.222 117 R HN 0.567 nan 8.270 nan 0.000 0.455 118 R N 1.678 122.074 120.500 -0.173 0.000 2.265 118 R HA 0.417 4.755 4.340 -0.003 0.000 0.314 118 R C -0.589 175.579 176.300 -0.220 0.000 1.053 118 R CA -0.681 55.301 56.100 -0.198 0.000 0.931 118 R CB 1.418 31.655 30.300 -0.105 0.000 1.024 118 R HN 0.444 nan 8.270 nan 0.000 0.457 119 V N 2.602 122.322 119.914 -0.323 0.000 2.638 119 V HA 0.312 4.430 4.120 -0.003 0.000 0.306 119 V C 0.020 176.057 176.094 -0.095 0.000 1.052 119 V CA -0.761 61.400 62.300 -0.232 0.000 0.885 119 V CB 2.399 34.021 31.823 -0.334 0.000 0.999 119 V HN 0.696 nan 8.190 nan 0.000 0.424 120 T N 6.123 120.646 114.554 -0.051 0.000 2.795 120 T HA 0.628 4.976 4.350 -0.003 0.000 0.282 120 T C -0.467 174.203 174.700 -0.051 0.000 0.980 120 T CA -0.249 61.825 62.100 -0.043 0.000 1.012 120 T CB 0.769 69.616 68.868 -0.035 0.000 0.936 120 T HN 0.293 nan 8.240 nan 0.000 0.457 121 I N 3.095 123.593 120.570 -0.119 0.000 2.466 121 I HA 0.333 4.501 4.170 -0.003 0.000 0.289 121 I C -0.129 175.961 176.117 -0.045 0.000 1.026 121 I CA -0.961 60.266 61.300 -0.122 0.000 1.078 121 I CB 1.947 39.769 38.000 -0.297 0.000 1.249 121 I HN 0.528 nan 8.210 nan 0.000 0.429 122 D N 3.919 124.322 120.400 0.005 0.000 2.339 122 D HA 0.337 4.976 4.640 -0.003 0.000 0.245 122 D C 0.462 176.854 176.300 0.153 0.000 1.115 122 D CA -0.024 54.007 54.000 0.051 0.000 0.917 122 D CB 1.333 42.155 40.800 0.036 0.000 1.192 122 D HN 0.617 nan 8.370 nan 0.000 0.428 123 A N 1.397 124.278 122.820 0.103 0.000 2.561 123 A HA 0.391 4.709 4.320 -0.003 0.000 0.234 123 A C -0.251 177.428 177.584 0.158 0.000 1.055 123 A CA 0.385 52.461 52.037 0.064 0.000 0.756 123 A CB -0.521 18.447 19.000 -0.054 0.000 0.986 123 A HN 0.505 nan 8.150 nan 0.000 0.505 124 F N -0.206 119.624 119.950 -0.200 0.000 2.985 124 F HA 0.725 5.250 4.527 -0.003 0.000 0.322 124 F C -1.665 173.917 175.800 -0.364 0.000 1.187 124 F CA -1.880 56.025 58.000 -0.159 0.000 0.910 124 F CB 0.748 39.740 39.000 -0.013 0.000 1.411 124 F HN 0.406 nan 8.300 nan 0.000 0.492 125 Y N 1.500 121.710 120.300 -0.151 0.000 2.409 125 Y HA 0.707 5.255 4.550 -0.003 0.000 0.339 125 Y C -0.294 175.493 175.900 -0.187 0.000 1.033 125 Y CA -0.870 57.081 58.100 -0.248 0.000 1.094 125 Y CB 2.159 40.580 38.460 -0.066 0.000 1.210 125 Y HN 0.728 nan 8.280 nan 0.000 0.456 126 M N 2.550 122.073 119.600 -0.128 0.000 2.395 126 M HA 0.396 4.874 4.480 -0.003 0.000 0.307 126 M C -1.484 174.833 176.300 0.029 0.000 1.091 126 M CA -0.627 54.672 55.300 -0.001 0.000 0.919 126 M CB 1.166 33.702 32.600 -0.108 0.000 1.662 126 M HN 0.487 nan 8.290 nan 0.000 0.440 127 D N 3.321 123.776 120.400 0.092 0.000 2.533 127 D HA 0.147 4.785 4.640 -0.003 0.000 0.236 127 D C 0.752 177.038 176.300 -0.024 0.000 1.137 127 D CA 0.629 54.671 54.000 0.069 0.000 0.867 127 D CB 1.065 41.940 40.800 0.126 0.000 1.170 127 D HN 0.777 nan 8.370 nan 0.000 0.474 128 A N 3.265 125.999 122.820 -0.144 0.000 1.972 128 A HA -0.132 4.186 4.320 -0.003 0.000 0.219 128 A C 0.122 177.463 177.584 -0.404 0.000 1.169 128 A CA 1.217 53.037 52.037 -0.363 0.000 0.635 128 A CB -0.185 18.403 19.000 -0.687 0.000 0.810 128 A HN 0.562 nan 8.150 nan 0.000 0.446 129 Y N -0.711 119.639 120.300 0.084 0.000 2.536 129 Y HA 0.493 5.041 4.550 -0.003 0.000 0.347 129 Y C 0.117 176.009 175.900 -0.014 0.000 1.000 129 Y CA -1.638 56.468 58.100 0.010 0.000 1.051 129 Y CB 0.844 39.235 38.460 -0.116 0.000 1.259 129 Y HN 0.169 nan 8.280 nan 0.000 0.468 130 E N 0.583 120.860 120.200 0.127 0.000 2.467 130 E HA 0.129 4.477 4.350 -0.003 0.000 0.264 130 E C -0.779 175.757 176.600 -0.106 0.000 1.020 130 E CA -0.157 56.241 56.400 -0.004 0.000 0.945 130 E CB 0.544 30.242 29.700 -0.004 0.000 0.942 130 E HN 0.270 nan 8.360 nan 0.000 0.449 131 V N 3.378 123.088 119.914 -0.340 0.000 2.529 131 V HA -0.022 4.096 4.120 -0.003 0.000 0.292 131 V C 0.581 176.506 176.094 -0.280 0.000 1.028 131 V CA 0.106 62.156 62.300 -0.417 0.000 1.074 131 V CB 0.529 31.745 31.823 -1.013 0.000 0.958 131 V HN 0.751 nan 8.190 nan 0.000 0.481 132 S N 4.518 120.145 115.700 -0.121 0.000 2.669 132 S HA 0.280 4.748 4.470 -0.003 0.000 0.270 132 S C 1.042 175.675 174.600 0.055 0.000 1.225 132 S CA -0.686 57.494 58.200 -0.034 0.000 0.991 132 S CB 0.834 64.035 63.200 0.002 0.000 0.987 132 S HN 0.633 nan 8.310 nan 0.000 0.552 133 N N 1.155 119.933 118.700 0.130 0.000 2.104 133 N HA -0.101 4.637 4.740 -0.003 0.000 0.190 133 N C 1.698 177.389 175.510 0.300 0.000 1.024 133 N CA 1.903 55.114 53.050 0.269 0.000 0.853 133 N CB -1.217 37.428 38.487 0.263 0.000 1.008 133 N HN 0.749 nan 8.380 nan 0.000 0.424 134 T N 1.872 116.556 114.554 0.216 0.000 2.746 134 T HA -0.078 4.270 4.350 -0.003 0.000 0.267 134 T C 1.602 176.432 174.700 0.217 0.000 1.039 134 T CA 0.979 63.202 62.100 0.205 0.000 1.142 134 T CB -0.042 68.920 68.868 0.157 0.000 0.866 134 T HN 0.231 nan 8.240 nan 0.000 0.444 135 E N 0.539 120.864 120.200 0.209 0.000 2.072 135 E HA -0.031 4.317 4.350 -0.003 0.000 0.191 135 E C 1.878 178.672 176.600 0.324 0.000 0.985 135 E CA 0.755 57.315 56.400 0.267 0.000 0.801 135 E CB -0.482 29.366 29.700 0.246 0.000 0.750 135 E HN 0.496 nan 8.360 nan 0.000 0.452 136 F N 1.969 121.929 119.950 0.016 0.000 2.186 136 F HA -0.138 4.387 4.527 -0.003 0.000 0.299 136 F C 2.406 178.162 175.800 -0.074 0.000 1.090 136 F CA 1.545 59.499 58.000 -0.076 0.000 1.307 136 F CB 0.101 38.866 39.000 -0.392 0.000 1.019 136 F HN 0.019 nan 8.300 nan 0.000 0.489 137 E N 0.179 120.471 120.200 0.153 0.000 2.110 137 E HA -0.239 4.110 4.350 -0.003 0.000 0.193 137 E C 2.087 178.730 176.600 0.071 0.000 0.988 137 E CA 1.291 57.831 56.400 0.234 0.000 0.804 137 E CB -0.023 29.924 29.700 0.412 0.000 0.745 137 E HN 0.404 nan 8.360 nan 0.000 0.458 138 K N -0.142 120.317 120.400 0.098 0.000 2.057 138 K HA -0.174 4.144 4.320 -0.003 0.000 0.207 138 K C 2.021 178.515 176.600 -0.177 0.000 1.049 138 K CA 1.467 57.805 56.287 0.085 0.000 0.931 138 K CB -0.352 32.300 32.500 0.252 0.000 0.714 138 K HN 0.171 nan 8.250 nan 0.000 0.440 139 F N 1.629 121.187 119.950 -0.653 0.000 2.102 139 F HA -0.209 4.316 4.527 -0.003 0.000 0.298 139 F C 1.827 177.072 175.800 -0.925 0.000 1.105 139 F CA 1.222 58.334 58.000 -1.481 0.000 1.239 139 F CB -0.527 37.719 39.000 -1.257 0.000 0.991 139 F HN -0.283 nan 8.300 nan 0.000 0.474 140 V N 1.160 120.533 119.914 -0.902 0.000 2.427 140 V HA -0.300 3.818 4.120 -0.003 0.000 0.248 140 V C 2.242 178.121 176.094 -0.357 0.000 1.051 140 V CA 2.066 63.962 62.300 -0.672 0.000 1.048 140 V CB -0.995 30.694 31.823 -0.224 0.000 0.666 140 V HN 0.348 nan 8.190 nan 0.000 0.456 141 N N 0.023 118.600 118.700 -0.205 0.000 2.104 141 N HA -0.154 4.584 4.740 -0.003 0.000 0.190 141 N C 2.152 177.596 175.510 -0.110 0.000 1.024 141 N CA 1.821 54.817 53.050 -0.089 0.000 0.853 141 N CB -0.467 38.016 38.487 -0.007 0.000 1.008 141 N HN 0.451 nan 8.380 nan 0.000 0.424 142 S N -0.578 115.019 115.700 -0.171 0.000 2.371 142 S HA -0.071 4.397 4.470 -0.003 0.000 0.224 142 S C 1.859 176.392 174.600 -0.112 0.000 1.029 142 S CA 1.917 60.085 58.200 -0.054 0.000 0.978 142 S CB -0.299 62.984 63.200 0.139 0.000 0.833 142 S HN 0.618 nan 8.310 nan 0.000 0.466 143 T N -3.529 110.828 114.554 -0.329 0.000 2.990 143 T HA 0.423 4.771 4.350 -0.003 0.000 0.249 143 T C 1.557 176.133 174.700 -0.206 0.000 1.039 143 T CA 0.957 62.893 62.100 -0.273 0.000 1.036 143 T CB 0.013 68.585 68.868 -0.493 0.000 0.994 143 T HN 0.912 nan 8.240 nan 0.000 0.489 144 G N 0.979 109.639 108.800 -0.234 0.000 2.155 144 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.257 144 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.257 144 G C -0.094 174.720 174.900 -0.144 0.000 0.983 144 G CA 0.163 45.175 45.100 -0.145 0.000 0.676 144 G HN 0.799 nan 8.290 nan 0.000 0.528 145 Y N 0.864 120.912 120.300 -0.420 0.000 2.721 145 Y HA 0.409 4.957 4.550 -0.003 0.000 0.329 145 Y C 0.766 176.594 175.900 -0.119 0.000 1.211 145 Y CA -0.075 57.827 58.100 -0.329 0.000 1.512 145 Y CB 0.246 38.332 38.460 -0.624 0.000 1.249 145 Y HN 0.212 nan 8.280 nan 0.000 0.549 146 L N 7.481 128.351 121.223 -0.589 0.000 2.264 146 L HA 0.283 4.621 4.340 -0.003 0.000 0.289 146 L C 0.548 177.011 176.870 -0.679 0.000 1.044 146 L CA -0.772 53.825 54.840 -0.405 0.000 0.807 146 L CB 1.103 43.022 42.059 -0.234 0.000 1.192 146 L HN 0.735 nan 8.230 nan 0.000 0.425 147 T N -1.453 112.990 114.554 -0.185 0.000 2.828 147 T HA 0.120 4.469 4.350 -0.003 0.000 0.290 147 T C 0.973 175.673 174.700 -0.001 0.000 1.019 147 T CA -0.646 61.470 62.100 0.028 0.000 1.031 147 T CB 1.282 70.389 68.868 0.397 0.000 1.001 147 T HN 0.612 nan 8.240 nan 0.000 0.531 148 E N 0.904 121.149 120.200 0.075 0.000 2.118 148 E HA -0.148 4.200 4.350 -0.003 0.000 0.195 148 E C 2.466 179.112 176.600 0.076 0.000 0.992 148 E CA 1.161 57.541 56.400 -0.032 0.000 0.804 148 E CB -0.421 29.338 29.700 0.098 0.000 0.741 148 E HN 0.828 nan 8.360 nan 0.000 0.458 149 A N 1.474 124.453 122.820 0.265 0.000 1.933 149 A HA -0.244 4.074 4.320 -0.003 0.000 0.218 149 A C 1.903 179.597 177.584 0.184 0.000 1.175 149 A CA 1.486 53.699 52.037 0.294 0.000 0.628 149 A CB -0.363 18.805 19.000 0.280 0.000 0.814 149 A HN 0.182 nan 8.150 nan 0.000 0.444 150 E N -0.310 119.972 120.200 0.137 0.000 2.106 150 E HA -0.145 4.203 4.350 -0.003 0.000 0.192 150 E C 2.017 178.630 176.600 0.021 0.000 0.984 150 E CA 1.214 57.664 56.400 0.085 0.000 0.806 150 E CB -0.089 29.669 29.700 0.098 0.000 0.750 150 E HN 0.590 nan 8.360 nan 0.000 0.458 151 K N -0.046 120.319 120.400 -0.058 0.000 2.103 151 K HA -0.058 4.260 4.320 -0.003 0.000 0.204 151 K C 1.813 178.359 176.600 -0.089 0.000 1.052 151 K CA 0.844 57.050 56.287 -0.135 0.000 0.945 151 K CB -0.053 32.285 32.500 -0.269 0.000 0.722 151 K HN 0.045 nan 8.250 nan 0.000 0.443 152 F N 0.294 120.256 119.950 0.019 0.000 2.259 152 F HA 0.003 4.528 4.527 -0.003 0.000 0.298 152 F C 1.821 177.618 175.800 -0.006 0.000 1.088 152 F CA 1.338 59.344 58.000 0.009 0.000 1.358 152 F CB -0.404 38.604 39.000 0.014 0.000 1.040 152 F HN 0.297 nan 8.300 nan 0.000 0.505 153 G N 0.143 109.048 108.800 0.176 0.000 2.175 153 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.244 153 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.244 153 G C -0.414 174.515 174.900 0.048 0.000 0.982 153 G CA 0.259 45.409 45.100 0.083 0.000 0.641 153 G HN 0.564 nan 8.290 nan 0.000 0.527 154 D N -1.570 118.865 120.400 0.059 0.000 2.615 154 D HA 0.767 5.405 4.640 -0.003 0.000 0.267 154 D C -0.468 175.812 176.300 -0.033 0.000 1.236 154 D CA 0.035 54.020 54.000 -0.025 0.000 0.839 154 D CB 1.221 41.969 40.800 -0.086 0.000 1.380 154 D HN 0.618 nan 8.370 nan 0.000 0.433 155 S N -1.081 114.565 115.700 -0.090 0.000 2.588 155 S HA 0.572 5.040 4.470 -0.003 0.000 0.269 155 S C -1.867 172.734 174.600 0.001 0.000 1.157 155 S CA -0.922 57.265 58.200 -0.022 0.000 0.824 155 S CB 0.447 63.722 63.200 0.124 0.000 1.126 155 S HN 0.355 nan 8.310 nan 0.000 0.464 156 F N 1.957 122.082 119.950 0.291 0.000 2.427 156 F HA 0.530 5.055 4.527 -0.003 0.000 0.352 156 F C 0.318 176.506 175.800 0.647 0.000 1.100 156 F CA -0.082 58.133 58.000 0.358 0.000 1.191 156 F CB 1.150 40.221 39.000 0.119 0.000 1.128 156 F HN 0.218 nan 8.300 nan 0.000 0.533 157 V N 4.894 125.335 119.914 0.877 0.000 2.656 157 V HA 0.259 4.377 4.120 -0.003 0.000 0.307 157 V C -0.508 175.976 176.094 0.650 0.000 1.051 157 V CA -1.380 61.383 62.300 0.771 0.000 0.893 157 V CB 1.940 34.049 31.823 0.477 0.000 0.999 157 V HN 0.583 nan 8.190 nan 0.000 0.426 158 F N 3.758 123.843 119.950 0.224 0.000 2.543 158 F HA 0.150 4.675 4.527 -0.003 0.000 0.375 158 F C 1.721 177.545 175.800 0.039 0.000 1.075 158 F CA 0.149 58.039 58.000 -0.184 0.000 1.225 158 F CB 0.886 39.757 39.000 -0.215 0.000 1.099 158 F HN 0.887 nan 8.300 nan 0.000 0.561 159 E N 3.410 123.339 120.200 -0.452 0.000 2.130 159 E HA -0.186 4.162 4.350 -0.003 0.000 0.196 159 E C 1.939 178.129 176.600 -0.684 0.000 0.998 159 E CA 1.245 57.388 56.400 -0.428 0.000 0.806 159 E CB -0.671 28.883 29.700 -0.243 0.000 0.738 159 E HN 0.860 nan 8.360 nan 0.000 0.459 160 G N 0.468 108.334 108.800 -1.558 0.000 2.498 160 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.219 160 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.219 160 G C 1.357 176.037 174.900 -0.367 0.000 1.119 160 G CA 0.743 45.295 45.100 -0.912 0.000 0.766 160 G HN 0.239 nan 8.290 nan 0.000 0.552 161 M N 0.035 119.469 119.600 -0.276 0.000 2.346 161 M HA 0.389 4.867 4.480 -0.003 0.000 0.280 161 M C 0.321 176.636 176.300 0.024 0.000 1.075 161 M CA -0.191 55.115 55.300 0.011 0.000 0.989 161 M CB 0.645 33.372 32.600 0.212 0.000 1.447 161 M HN -0.034 nan 8.290 nan 0.000 0.511 176 A N 0.426 122.988 122.820 -0.429 0.000 2.014 176 A HA 0.573 4.891 4.320 -0.003 0.000 0.218 176 A C 1.161 178.586 177.584 -0.265 0.000 1.163 176 A CA 2.177 54.011 52.037 -0.338 0.000 0.652 176 A CB -0.219 18.509 19.000 -0.453 0.000 0.808 176 A HN 2.651 nan 8.150 nan 0.000 0.449 177 A N -2.307 120.331 122.820 -0.304 0.000 2.612 177 A HA 0.618 4.936 4.320 -0.003 0.000 0.293 177 A C -2.496 174.757 177.584 -0.552 0.000 1.075 177 A CA -0.882 50.767 52.037 -0.645 0.000 0.680 177 A CB 0.070 18.183 19.000 -1.478 0.000 1.279 177 A HN -0.089 nan 8.150 nan 0.000 0.411 178 P HA -0.107 nan 4.420 nan 0.000 0.221 178 P C 0.843 178.120 177.300 -0.037 0.000 1.145 178 P CA 1.775 64.781 63.100 -0.157 0.000 0.795 178 P CB -0.080 31.602 31.700 -0.031 0.000 0.775 179 W N -3.421 117.905 121.300 0.044 0.000 3.256 179 W HA 0.290 4.948 4.660 -0.003 0.000 0.269 179 W C -0.318 176.168 176.519 -0.055 0.000 1.310 179 W CA -0.906 56.421 57.345 -0.030 0.000 1.673 179 W CB -1.377 28.069 29.460 -0.025 0.000 1.115 179 W HN -0.175 nan 8.180 nan 0.000 0.686 180 W N 2.172 123.512 121.300 0.066 0.000 2.329 180 W HA 0.563 5.221 4.660 -0.003 0.000 0.312 180 W C -0.517 176.161 176.519 0.263 0.000 1.054 180 W CA -0.851 56.604 57.345 0.182 0.000 1.245 180 W CB 0.868 30.267 29.460 -0.100 0.000 1.255 180 W HN -0.439 nan 8.180 nan 0.000 0.436 181 L N 6.497 128.100 121.223 0.633 0.000 2.346 181 L HA 0.488 4.826 4.340 -0.003 0.000 0.276 181 L C -2.014 175.104 176.870 0.414 0.000 1.006 181 L CA -2.361 52.740 54.840 0.435 0.000 0.817 181 L CB 2.000 44.205 42.059 0.244 0.000 1.272 181 L HN 0.082 nan 8.230 nan 0.000 0.421 182 P HA 0.106 nan 4.420 nan 0.000 0.275 182 P C -0.785 176.482 177.300 -0.055 0.000 1.276 182 P CA -0.105 62.866 63.100 -0.214 0.000 0.782 182 P CB 1.076 32.605 31.700 -0.286 0.000 0.851 183 V N 5.528 125.426 119.914 -0.027 0.000 2.384 183 V HA 0.199 4.317 4.120 -0.003 0.000 0.287 183 V C 0.732 176.812 176.094 -0.025 0.000 1.020 183 V CA -0.822 61.486 62.300 0.012 0.000 0.850 183 V CB 1.477 33.343 31.823 0.072 0.000 0.987 183 V HN 0.373 nan 8.190 nan 0.000 0.436 184 K N 3.180 123.566 120.400 -0.023 0.000 2.412 184 K HA 0.283 4.601 4.320 -0.003 0.000 0.281 184 K C 1.270 177.850 176.600 -0.033 0.000 1.027 184 K CA 0.882 57.152 56.287 -0.027 0.000 0.989 184 K CB 0.511 32.998 32.500 -0.022 0.000 0.935 184 K HN 1.167 nan 8.250 nan 0.000 0.475 185 G N 1.246 110.024 108.800 -0.035 0.000 2.162 185 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.260 185 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.260 185 G C 0.253 175.122 174.900 -0.051 0.000 0.976 185 G CA 0.306 45.374 45.100 -0.054 0.000 0.655 185 G HN 0.831 nan 8.290 nan 0.000 0.533 186 A N 0.172 122.952 122.820 -0.066 0.000 2.366 186 A HA 0.720 5.038 4.320 -0.003 0.000 0.272 186 A C 0.376 177.788 177.584 -0.287 0.000 1.135 186 A CA 0.847 52.789 52.037 -0.159 0.000 0.804 186 A CB 0.322 19.217 19.000 -0.175 0.000 1.064 186 A HN 1.838 nan 8.150 nan 0.000 0.499 187 N N 0.094 118.634 118.700 -0.266 0.000 3.339 187 N HA 0.170 4.908 4.740 -0.003 0.000 0.275 187 N C 0.627 176.231 175.510 0.157 0.000 1.514 187 N CA -0.282 52.733 53.050 -0.057 0.000 0.879 187 N CB 0.084 38.630 38.487 0.098 0.000 1.557 187 N HN 0.661 nan 8.380 nan 0.000 0.524 188 W N -0.137 121.271 121.300 0.180 0.000 2.350 188 W HA -0.008 4.651 4.660 -0.003 0.000 0.289 188 W C 0.501 177.066 176.519 0.076 0.000 1.215 188 W CA 0.961 58.405 57.345 0.166 0.000 1.236 188 W CB -0.576 28.920 29.460 0.060 0.000 1.130 188 W HN 0.466 nan 8.180 nan 0.000 0.541 189 R N -0.369 119.672 120.500 -0.766 0.000 2.275 189 R HA -0.005 4.333 4.340 -0.003 0.000 0.199 189 R C 0.045 175.841 176.300 -0.840 0.000 0.989 189 R CA 0.657 56.146 56.100 -1.018 0.000 1.016 189 R CB -0.190 29.308 30.300 -1.338 0.000 0.918 189 R HN 0.190 nan 8.270 nan 0.000 0.473 190 H N -0.765 118.235 119.070 -0.118 0.000 2.429 190 H HA 0.194 4.748 4.556 -0.003 0.000 0.231 190 H C -2.200 173.155 175.328 0.044 0.000 1.416 190 H CA -2.040 53.984 56.048 -0.040 0.000 1.443 190 H CB 1.471 31.188 29.762 -0.074 0.000 1.591 190 H HN -0.049 nan 8.280 nan 0.000 0.507 191 P HA -0.070 nan 4.420 nan 0.000 0.223 191 P C 0.701 178.265 177.300 0.440 0.000 1.151 191 P CA 1.124 64.470 63.100 0.410 0.000 0.787 191 P CB 0.554 32.459 31.700 0.341 0.000 0.788 192 E N -1.268 119.096 120.200 0.274 0.000 2.538 192 E HA 0.439 4.787 4.350 -0.003 0.000 0.207 192 E C 0.737 177.427 176.600 0.151 0.000 1.002 192 E CA 0.030 56.571 56.400 0.236 0.000 0.952 192 E CB 0.352 30.166 29.700 0.191 0.000 1.031 192 E HN 0.088 nan 8.360 nan 0.000 0.476 193 G N 0.825 109.694 108.800 0.114 0.000 2.381 193 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.672 193 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.672 193 G C -2.312 172.595 174.900 0.010 0.000 1.324 193 G CA -0.580 44.547 45.100 0.045 0.000 0.975 193 G HN -0.144 nan 8.290 nan 0.000 0.593 194 P HA -0.013 nan 4.420 nan 0.000 0.221 194 P C 0.659 177.841 177.300 -0.197 0.000 1.145 194 P CA 1.608 64.552 63.100 -0.260 0.000 0.795 194 P CB 0.111 31.692 31.700 -0.197 0.000 0.775 195 D N -0.570 119.799 120.400 -0.052 0.000 2.350 195 D HA 0.011 4.649 4.640 -0.003 0.000 0.213 195 D C 1.102 177.440 176.300 0.065 0.000 1.031 195 D CA 0.451 54.449 54.000 -0.004 0.000 0.861 195 D CB 0.193 40.991 40.800 -0.003 0.000 0.926 195 D HN 0.293 nan 8.370 nan 0.000 0.520 196 S N -0.667 115.104 115.700 0.118 0.000 2.672 196 S HA 0.552 5.020 4.470 -0.003 0.000 0.276 196 S C 0.165 174.899 174.600 0.223 0.000 1.207 196 S CA -0.491 57.805 58.200 0.160 0.000 1.002 196 S CB 2.697 65.995 63.200 0.163 0.000 0.998 196 S HN -0.029 nan 8.310 nan 0.000 0.542 197 T N -0.710 113.947 114.554 0.172 0.000 2.843 197 T HA 0.506 4.854 4.350 -0.003 0.000 0.302 197 T C 0.256 174.934 174.700 -0.036 0.000 1.232 197 T CA -0.639 61.503 62.100 0.070 0.000 1.009 197 T CB 0.958 69.888 68.868 0.104 0.000 1.254 197 T HN 0.840 nan 8.240 nan 0.000 0.504 198 I N 1.448 121.921 120.570 -0.161 0.000 3.928 198 I HA 0.358 4.526 4.170 -0.003 0.000 0.335 198 I C 1.432 177.407 176.117 -0.237 0.000 1.325 198 I CA -0.019 61.136 61.300 -0.242 0.000 1.107 198 I CB -0.140 37.777 38.000 -0.139 0.000 1.014 198 I HN 0.434 nan 8.210 nan 0.000 0.400 199 L N 2.116 123.270 121.223 -0.114 0.000 2.131 199 L HA -0.148 4.190 4.340 -0.003 0.000 0.210 199 L C 2.663 179.523 176.870 -0.016 0.000 1.092 199 L CA 1.248 56.071 54.840 -0.028 0.000 0.759 199 L CB -0.890 41.193 42.059 0.040 0.000 0.903 199 L HN 0.601 nan 8.230 nan 0.000 0.435 200 H N 0.485 119.534 119.070 -0.035 0.000 2.539 200 H HA 0.096 4.650 4.556 -0.003 0.000 0.269 200 H C 0.579 175.857 175.328 -0.083 0.000 0.980 200 H CA -0.132 55.891 56.048 -0.041 0.000 1.152 200 H CB 0.064 29.800 29.762 -0.042 0.000 1.407 200 H HN 0.452 nan 8.280 nan 0.000 0.564 201 R N 0.413 120.627 120.500 -0.477 0.000 2.718 201 R HA 0.289 4.628 4.340 -0.003 0.000 0.307 201 R C -2.519 173.685 176.300 -0.160 0.000 1.244 201 R CA -1.301 54.515 56.100 -0.475 0.000 1.348 201 R CB 0.444 30.172 30.300 -0.953 0.000 1.304 201 R HN 0.026 nan 8.270 nan 0.000 0.663 202 P HA -0.111 nan 4.420 nan 0.000 0.220 202 P C -0.068 177.301 177.300 0.115 0.000 1.148 202 P CA 1.009 64.143 63.100 0.057 0.000 0.803 202 P CB 0.261 31.998 31.700 0.062 0.000 0.782 203 D N -1.809 118.680 120.400 0.148 0.000 2.339 203 D HA 0.029 4.668 4.640 -0.003 0.000 0.217 203 D C 0.744 177.077 176.300 0.054 0.000 1.050 203 D CA 0.148 54.220 54.000 0.119 0.000 0.856 203 D CB -0.277 40.597 40.800 0.124 0.000 0.922 203 D HN 0.376 nan 8.370 nan 0.000 0.518 204 H N 1.172 120.206 119.070 -0.060 0.000 2.547 204 H HA 0.146 4.700 4.556 -0.003 0.000 0.362 204 H C -1.944 173.354 175.328 -0.050 0.000 1.181 204 H CA -1.655 54.352 56.048 -0.069 0.000 1.376 204 H CB 0.848 30.583 29.762 -0.044 0.000 1.488 204 H HN -0.072 nan 8.280 nan 0.000 0.583 205 P HA -0.089 nan 4.420 nan 0.000 0.268 205 P C 0.146 177.477 177.300 0.051 0.000 1.205 205 P CA 0.143 63.246 63.100 0.005 0.000 0.771 205 P CB 0.843 32.555 31.700 0.021 0.000 0.858 206 V N 4.857 124.756 119.914 -0.025 0.000 2.655 206 V HA 0.072 4.190 4.120 -0.003 0.000 0.300 206 V C 0.309 176.423 176.094 0.033 0.000 1.044 206 V CA 0.457 62.748 62.300 -0.015 0.000 1.095 206 V CB -0.333 31.328 31.823 -0.270 0.000 0.952 206 V HN 0.315 nan 8.190 nan 0.000 0.485 207 L N 5.463 126.763 121.223 0.128 0.000 2.256 207 L HA 0.673 5.012 4.340 -0.003 0.000 0.261 207 L C 0.363 177.363 176.870 0.218 0.000 1.022 207 L CA -1.172 53.741 54.840 0.122 0.000 0.828 207 L CB 1.388 43.493 42.059 0.077 0.000 1.374 207 L HN 0.729 nan 8.230 nan 0.000 0.436 208 H N -1.095 118.135 119.070 0.267 0.000 2.820 208 H HA -0.108 4.446 4.556 -0.003 0.000 0.295 208 H C -0.627 174.868 175.328 0.278 0.000 1.187 208 H CA 0.713 56.931 56.048 0.284 0.000 1.144 208 H CB -1.801 28.140 29.762 0.298 0.000 1.354 208 H HN 0.317 nan 8.280 nan 0.000 0.395 209 V N -0.511 119.600 119.914 0.327 0.000 2.370 209 V HA 0.612 4.730 4.120 -0.003 0.000 0.283 209 V C 0.984 177.356 176.094 0.464 0.000 1.023 209 V CA -0.270 62.208 62.300 0.296 0.000 0.857 209 V CB 2.020 33.932 31.823 0.149 0.000 0.985 209 V HN 0.392 nan 8.190 nan 0.000 0.443 210 S N 3.546 119.463 115.700 0.361 0.000 2.634 210 S HA 0.209 4.677 4.470 -0.003 0.000 0.261 210 S C 0.532 175.006 174.600 -0.210 0.000 1.271 210 S CA 0.089 58.477 58.200 0.313 0.000 0.985 210 S CB 0.617 63.966 63.200 0.248 0.000 0.968 210 S HN 1.023 nan 8.310 nan 0.000 0.568 211 W N 1.505 122.145 121.300 -1.100 0.000 2.358 211 W HA -0.092 4.566 4.660 -0.003 0.000 0.303 211 W C 1.922 178.010 176.519 -0.719 0.000 1.208 211 W CA 1.717 58.109 57.345 -1.587 0.000 1.274 211 W CB -0.450 28.017 29.460 -1.654 0.000 1.138 211 W HN 0.706 nan 8.180 nan 0.000 0.515 212 N N 0.566 119.190 118.700 -0.125 0.000 2.120 212 N HA -0.188 4.550 4.740 -0.003 0.000 0.188 212 N C 1.103 176.511 175.510 -0.169 0.000 1.024 212 N CA 1.903 54.900 53.050 -0.089 0.000 0.852 212 N CB -0.812 37.744 38.487 0.115 0.000 1.003 212 N HN 0.239 nan 8.380 nan 0.000 0.424 213 D N 1.259 121.631 120.400 -0.048 0.000 2.117 213 D HA -0.074 4.565 4.640 -0.003 0.000 0.197 213 D C 1.892 178.010 176.300 -0.304 0.000 0.987 213 D CA 1.004 55.037 54.000 0.055 0.000 0.829 213 D CB -0.316 40.670 40.800 0.310 0.000 0.961 213 D HN 0.215 nan 8.370 nan 0.000 0.460 214 A N 0.771 123.200 122.820 -0.652 0.000 1.902 214 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 214 A C 2.561 179.634 177.584 -0.852 0.000 1.181 214 A CA 1.222 52.480 52.037 -1.298 0.000 0.623 214 A CB -0.771 17.346 19.000 -1.472 0.000 0.818 214 A HN 0.146 nan 8.150 nan 0.000 0.443 215 V N -0.128 119.300 119.914 -0.812 0.000 2.343 215 V HA -0.247 3.871 4.120 -0.003 0.000 0.247 215 V C 3.049 178.885 176.094 -0.430 0.000 1.051 215 V CA 1.885 63.791 62.300 -0.656 0.000 1.036 215 V CB -1.232 30.091 31.823 -0.835 0.000 0.654 215 V HN 0.626 nan 8.190 nan 0.000 0.451 216 A N -0.716 121.844 122.820 -0.434 0.000 1.883 216 A HA -0.291 4.027 4.320 -0.003 0.000 0.217 216 A C 2.171 179.404 177.584 -0.585 0.000 1.186 216 A CA 2.261 54.048 52.037 -0.417 0.000 0.624 216 A CB -0.842 17.811 19.000 -0.578 0.000 0.822 216 A HN 0.641 nan 8.150 nan 0.000 0.444 217 Y N 0.215 119.937 120.300 -0.963 0.000 2.114 217 Y HA -0.304 4.245 4.550 -0.003 0.000 0.284 217 Y C 2.655 178.355 175.900 -0.334 0.000 1.143 217 Y CA 1.796 59.210 58.100 -1.142 0.000 1.135 217 Y CB -0.837 37.260 38.460 -0.605 0.000 0.980 217 Y HN 0.379 nan 8.280 nan 0.000 0.499 218 c N -0.130 118.459 118.600 -0.018 0.000 2.429 218 c HA -0.190 4.378 4.570 -0.003 0.000 0.277 218 c C 2.638 176.665 174.090 -0.106 0.000 1.262 218 c CA 1.822 58.183 56.329 0.053 0.000 1.733 218 c CB -1.428 41.142 42.510 0.101 0.000 2.010 218 c HN 0.679 nan 8.230 nan 0.000 0.483 219 T N -0.485 113.983 114.554 -0.143 0.000 2.746 219 T HA -0.246 4.102 4.350 -0.003 0.000 0.267 219 T C 1.437 176.082 174.700 -0.090 0.000 1.039 219 T CA 1.698 63.732 62.100 -0.110 0.000 1.142 219 T CB -0.426 68.380 68.868 -0.104 0.000 0.866 219 T HN 0.809 nan 8.240 nan 0.000 0.444 220 W N 2.308 123.426 121.300 -0.304 0.000 2.342 220 W HA -0.084 4.575 4.660 -0.003 0.000 0.297 220 W C 2.287 178.645 176.519 -0.268 0.000 1.213 220 W CA 1.035 58.233 57.345 -0.245 0.000 1.251 220 W CB -0.370 28.960 29.460 -0.216 0.000 1.136 220 W HN 0.205 nan 8.180 nan 0.000 0.526 221 A N 0.109 122.705 122.820 -0.374 0.000 2.235 221 A HA 0.345 4.663 4.320 -0.003 0.000 0.208 221 A C 1.733 179.111 177.584 -0.343 0.000 1.172 221 A CA 1.110 52.834 52.037 -0.522 0.000 0.786 221 A CB -1.233 17.556 19.000 -0.351 0.000 0.804 221 A HN 1.025 nan 8.150 nan 0.000 0.479 222 G N -0.944 107.698 108.800 -0.263 0.000 2.137 222 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.237 222 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.237 222 G C 0.165 175.007 174.900 -0.096 0.000 1.002 222 G CA 0.785 45.781 45.100 -0.174 0.000 0.702 222 G HN 0.640 nan 8.290 nan 0.000 0.515 223 K N -1.062 119.297 120.400 -0.069 0.000 2.047 223 K HA 0.876 5.195 4.320 -0.003 0.000 0.244 223 K C 0.449 177.052 176.600 0.005 0.000 1.048 223 K CA -0.884 55.405 56.287 0.003 0.000 0.871 223 K CB 1.256 33.791 32.500 0.058 0.000 1.445 223 K HN 0.467 nan 8.250 nan 0.000 0.514 224 R N -0.405 120.124 120.500 0.047 0.000 2.733 224 R HA 0.427 4.765 4.340 -0.003 0.000 0.272 224 R C -1.258 175.076 176.300 0.057 0.000 1.029 224 R CA -0.963 55.143 56.100 0.011 0.000 0.888 224 R CB 0.312 30.617 30.300 0.008 0.000 1.251 224 R HN 0.297 nan 8.270 nan 0.000 0.464 225 L N 1.931 123.148 121.223 -0.010 0.000 2.452 225 L HA 0.369 4.707 4.340 -0.003 0.000 0.267 225 L C -1.774 175.172 176.870 0.127 0.000 1.188 225 L CA -1.856 53.023 54.840 0.064 0.000 0.821 225 L CB 0.608 42.636 42.059 -0.051 0.000 1.102 225 L HN 0.482 nan 8.230 nan 0.000 0.470 226 P HA 0.104 nan 4.420 nan 0.000 0.277 226 P C -0.578 176.836 177.300 0.190 0.000 1.240 226 P CA -0.469 62.756 63.100 0.208 0.000 0.798 226 P CB 0.696 32.616 31.700 0.367 0.000 0.979 227 T N -2.318 112.304 114.554 0.112 0.000 2.766 227 T HA 0.046 4.394 4.350 -0.003 0.000 0.295 227 T C 1.260 176.094 174.700 0.222 0.000 1.024 227 T CA -0.292 61.889 62.100 0.135 0.000 1.018 227 T CB 0.545 69.454 68.868 0.068 0.000 1.002 227 T HN 0.528 nan 8.240 nan 0.000 0.532 228 E N 0.592 120.918 120.200 0.210 0.000 2.085 228 E HA -0.183 4.165 4.350 -0.003 0.000 0.194 228 E C 2.335 179.125 176.600 0.316 0.000 0.994 228 E CA 1.210 57.759 56.400 0.249 0.000 0.801 228 E CB -0.545 29.258 29.700 0.171 0.000 0.743 228 E HN 0.816 nan 8.360 nan 0.000 0.453 229 A N 1.061 124.029 122.820 0.248 0.000 1.902 229 A HA -0.228 4.090 4.320 -0.003 0.000 0.217 229 A C 1.924 179.692 177.584 0.306 0.000 1.181 229 A CA 1.685 53.922 52.037 0.332 0.000 0.623 229 A CB -0.516 18.635 19.000 0.252 0.000 0.818 229 A HN 0.318 nan 8.150 nan 0.000 0.443 230 E N -1.676 118.632 120.200 0.180 0.000 2.085 230 E HA -0.251 4.097 4.350 -0.003 0.000 0.194 230 E C 1.770 178.553 176.600 0.304 0.000 0.994 230 E CA 1.368 57.843 56.400 0.125 0.000 0.801 230 E CB -0.255 29.311 29.700 -0.224 0.000 0.743 230 E HN 0.844 nan 8.360 nan 0.000 0.453 231 W N 1.953 123.355 121.300 0.170 0.000 2.355 231 W HA -0.218 4.440 4.660 -0.003 0.000 0.309 231 W C 2.261 178.862 176.519 0.136 0.000 1.206 231 W CA 1.927 59.381 57.345 0.181 0.000 1.284 231 W CB 0.040 29.611 29.460 0.184 0.000 1.145 231 W HN 0.034 nan 8.180 nan 0.000 0.502 232 E N -1.129 119.393 120.200 0.537 0.000 2.072 232 E HA -0.330 4.018 4.350 -0.003 0.000 0.191 232 E C 2.168 178.753 176.600 -0.025 0.000 0.985 232 E CA 1.517 58.146 56.400 0.382 0.000 0.801 232 E CB -0.763 29.236 29.700 0.499 0.000 0.750 232 E HN 0.377 nan 8.360 nan 0.000 0.452 233 Y N 1.356 121.358 120.300 -0.496 0.000 2.114 233 Y HA -0.264 4.284 4.550 -0.003 0.000 0.282 233 Y C 2.360 178.091 175.900 -0.282 0.000 1.165 233 Y CA 2.016 59.566 58.100 -0.917 0.000 1.148 233 Y CB -0.566 37.309 38.460 -0.975 0.000 0.972 233 Y HN 0.011 nan 8.280 nan 0.000 0.504 234 S N -1.112 114.465 115.700 -0.205 0.000 2.368 234 S HA -0.238 4.230 4.470 -0.003 0.000 0.224 234 S C 2.325 176.731 174.600 -0.324 0.000 1.029 234 S CA 1.119 59.204 58.200 -0.191 0.000 0.988 234 S CB -1.170 61.934 63.200 -0.159 0.000 0.838 234 S HN 0.741 nan 8.310 nan 0.000 0.462 235 c N 2.620 120.912 118.600 -0.513 0.000 2.401 235 c HA -0.077 4.491 4.570 -0.003 0.000 0.276 235 c C 2.695 176.575 174.090 -0.350 0.000 1.233 235 c CA 1.030 57.040 56.329 -0.531 0.000 1.753 235 c CB -1.222 40.904 42.510 -0.639 0.000 2.029 235 c HN 0.517 nan 8.230 nan 0.000 0.478 236 R N 0.023 120.336 120.500 -0.312 0.000 2.189 236 R HA 0.073 4.411 4.340 -0.003 0.000 0.223 236 R C 1.703 177.743 176.300 -0.432 0.000 1.092 236 R CA 0.916 56.846 56.100 -0.282 0.000 0.989 236 R CB -0.531 29.678 30.300 -0.152 0.000 0.876 236 R HN 0.707 nan 8.270 nan 0.000 0.457 237 G N 0.100 108.465 108.800 -0.725 0.000 2.305 237 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.287 237 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.287 237 G C 0.730 174.931 174.900 -1.165 0.000 1.036 237 G CA 0.581 44.951 45.100 -1.216 0.000 0.887 237 G HN 0.618 nan 8.290 nan 0.000 0.505 238 G N -2.206 106.023 108.800 -0.952 0.000 2.176 238 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.253 238 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.253 238 G C 0.373 175.182 174.900 -0.152 0.000 0.979 238 G CA 0.573 45.446 45.100 -0.380 0.000 0.641 238 G HN 1.352 nan 8.290 nan 0.000 0.530 239 L N -0.053 121.072 121.223 -0.163 0.000 2.344 239 L HA 0.667 5.005 4.340 -0.003 0.000 0.272 239 L C 0.416 177.309 176.870 0.038 0.000 1.035 239 L CA -1.335 53.472 54.840 -0.054 0.000 0.807 239 L CB 1.462 43.462 42.059 -0.098 0.000 1.237 239 L HN 0.266 nan 8.230 nan 0.000 0.442 240 H N 2.952 122.010 119.070 -0.021 0.000 2.519 240 H HA 0.259 4.813 4.556 -0.003 0.000 0.316 240 H C -0.079 175.236 175.328 -0.022 0.000 1.065 240 H CA -0.362 55.694 56.048 0.013 0.000 1.264 240 H CB 0.573 30.348 29.762 0.021 0.000 1.413 240 H HN 0.544 nan 8.280 nan 0.000 0.465 241 N N 3.115 121.510 118.700 -0.507 0.000 2.735 241 N HA -0.199 4.539 4.740 -0.003 0.000 0.248 241 N C -0.856 174.473 175.510 -0.302 0.000 1.083 241 N CA 0.593 53.348 53.050 -0.492 0.000 0.703 241 N CB -0.620 37.427 38.487 -0.733 0.000 1.005 241 N HN 0.621 nan 8.380 nan 0.000 0.550 242 R N 0.072 120.420 120.500 -0.253 0.000 2.643 242 R HA 0.397 4.735 4.340 -0.003 0.000 0.272 242 R C 1.782 177.847 176.300 -0.392 0.000 0.995 242 R CA -0.789 55.142 56.100 -0.281 0.000 1.032 242 R CB 0.438 30.593 30.300 -0.242 0.000 1.126 242 R HN 0.052 nan 8.270 nan 0.000 0.505 243 L N 0.410 121.284 121.223 -0.582 0.000 2.056 243 L HA 0.008 4.346 4.340 -0.003 0.000 0.207 243 L C 0.148 176.427 176.870 -0.984 0.000 1.078 243 L CA 1.549 55.831 54.840 -0.930 0.000 0.749 243 L CB -0.107 41.063 42.059 -1.481 0.000 0.901 243 L HN 0.290 nan 8.230 nan 0.000 0.433 244 F N -2.171 117.470 119.950 -0.515 0.000 2.598 244 F HA 0.384 4.910 4.527 -0.003 0.000 0.327 244 F C -1.609 173.690 175.800 -0.834 0.000 1.057 244 F CA -2.670 54.808 58.000 -0.870 0.000 0.957 244 F CB -0.372 37.640 39.000 -1.647 0.000 1.278 244 F HN -0.397 nan 8.300 nan 0.000 0.484 245 P HA -0.160 nan 4.420 nan 0.000 0.218 245 P C 0.681 177.900 177.300 -0.135 0.000 1.146 245 P CA 1.901 64.836 63.100 -0.274 0.000 0.813 245 P CB -0.096 31.572 31.700 -0.054 0.000 0.778 246 W N -2.348 118.983 121.300 0.052 0.000 3.103 246 W HA 0.611 5.270 4.660 -0.003 0.000 0.325 246 W C 0.544 177.046 176.519 -0.028 0.000 1.170 246 W CA 0.411 57.756 57.345 -0.000 0.000 1.712 246 W CB -0.152 29.288 29.460 -0.033 0.000 1.068 246 W HN 0.008 nan 8.180 nan 0.000 0.592 247 G N 0.999 109.675 108.800 -0.207 0.000 2.260 247 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.250 247 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.250 247 G C -0.063 174.761 174.900 -0.127 0.000 1.340 247 G CA -0.029 45.017 45.100 -0.089 0.000 1.056 247 G HN -0.051 nan 8.290 nan 0.000 0.471 248 N N 0.213 118.907 118.700 -0.010 0.000 2.282 248 N HA 0.155 4.893 4.740 -0.003 0.000 0.185 248 N C 0.215 175.866 175.510 0.235 0.000 1.099 248 N CA 0.404 53.436 53.050 -0.029 0.000 0.878 248 N CB 0.415 38.862 38.487 -0.067 0.000 0.993 248 N HN 0.270 nan 8.380 nan 0.000 0.481 249 K N 1.286 121.880 120.400 0.323 0.000 2.201 249 K HA 0.120 4.438 4.320 -0.003 0.000 0.278 249 K C 1.012 177.900 176.600 0.479 0.000 1.027 249 K CA -0.437 56.042 56.287 0.321 0.000 0.909 249 K CB 2.150 34.743 32.500 0.155 0.000 1.062 249 K HN -0.066 nan 8.250 nan 0.000 0.465 250 L N 2.916 124.341 121.223 0.336 0.000 2.046 250 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 250 L C 0.441 177.297 176.870 -0.023 0.000 1.077 250 L CA 1.997 56.899 54.840 0.103 0.000 0.747 250 L CB 0.039 42.127 42.059 0.048 0.000 0.896 250 L HN 0.589 nan 8.230 nan 0.000 0.432 251 Q N 1.195 120.948 119.800 -0.079 0.000 2.788 251 Q HA 0.303 4.641 4.340 -0.003 0.000 0.261 251 Q C -2.340 173.543 176.000 -0.195 0.000 1.029 251 Q CA -2.155 53.516 55.803 -0.219 0.000 0.848 251 Q CB 0.979 29.566 28.738 -0.253 0.000 1.185 251 Q HN 0.209 nan 8.270 nan 0.000 0.482 252 P HA -0.040 nan 4.420 nan 0.000 0.268 252 P C -0.554 176.648 177.300 -0.165 0.000 1.204 252 P CA 0.210 63.165 63.100 -0.242 0.000 0.768 252 P CB 0.631 32.075 31.700 -0.428 0.000 0.842 253 K N 2.215 122.567 120.400 -0.080 0.000 3.130 253 K HA -0.203 4.115 4.320 -0.003 0.000 0.282 253 K C 0.987 177.564 176.600 -0.037 0.000 1.145 253 K CA 0.724 56.989 56.287 -0.038 0.000 0.831 253 K CB -2.433 30.061 32.500 -0.009 0.000 1.226 253 K HN 0.917 nan 8.250 nan 0.000 0.478 254 G N 0.041 108.801 108.800 -0.067 0.000 2.155 254 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.257 254 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.257 254 G C -0.179 174.659 174.900 -0.103 0.000 0.983 254 G CA 0.840 45.891 45.100 -0.081 0.000 0.676 254 G HN 0.449 nan 8.290 nan 0.000 0.528 255 Q N 0.019 119.769 119.800 -0.082 0.000 2.274 255 Q HA 0.483 4.821 4.340 -0.003 0.000 0.260 255 Q C -0.118 175.842 176.000 -0.068 0.000 0.974 255 Q CA -0.915 54.882 55.803 -0.010 0.000 0.876 255 Q CB 1.241 30.067 28.738 0.147 0.000 1.297 255 Q HN 0.472 nan 8.270 nan 0.000 0.446 256 H N 1.497 120.620 119.070 0.088 0.000 2.803 256 H HA 0.002 4.556 4.556 -0.003 0.000 0.330 256 H C -0.403 174.957 175.328 0.054 0.000 1.057 256 H CA 0.694 56.773 56.048 0.052 0.000 1.458 256 H CB 0.697 30.540 29.762 0.135 0.000 1.470 256 H HN 0.721 nan 8.280 nan 0.000 0.560 257 Y N 0.404 120.441 120.300 -0.438 0.000 2.481 257 Y HA 0.396 4.944 4.550 -0.003 0.000 0.247 257 Y C 0.567 176.007 175.900 -0.767 0.000 1.151 257 Y CA 0.119 57.767 58.100 -0.752 0.000 1.238 257 Y CB 1.048 38.427 38.460 -1.802 0.000 1.179 257 Y HN 0.702 nan 8.280 nan 0.000 0.524 258 A N -0.184 122.162 122.820 -0.790 0.000 2.608 258 A HA 0.475 4.793 4.320 -0.003 0.000 0.292 258 A C -1.533 175.445 177.584 -1.011 0.000 1.066 258 A CA -0.862 50.680 52.037 -0.824 0.000 0.676 258 A CB 0.674 19.578 19.000 -0.160 0.000 1.277 258 A HN -0.008 nan 8.150 nan 0.000 0.413 259 N N 1.073 119.315 118.700 -0.764 0.000 2.521 259 N HA 0.519 5.257 4.740 -0.003 0.000 0.236 259 N C -0.231 175.209 175.510 -0.118 0.000 1.067 259 N CA -0.087 52.764 53.050 -0.332 0.000 0.939 259 N CB -0.347 38.104 38.487 -0.059 0.000 1.201 259 N HN 0.703 nan 8.380 nan 0.000 0.511 260 I N -1.633 118.864 120.570 -0.121 0.000 3.690 260 I HA 0.671 4.839 4.170 -0.003 0.000 0.280 260 I C -0.628 175.566 176.117 0.128 0.000 1.145 260 I CA -1.173 60.101 61.300 -0.044 0.000 1.144 260 I CB 1.198 39.005 38.000 -0.322 0.000 1.378 260 I HN 0.177 nan 8.210 nan 0.000 0.478 261 W N 1.936 123.243 121.300 0.012 0.000 2.417 261 W HA 0.523 5.181 4.660 -0.002 0.000 0.317 261 W C -1.510 175.124 176.519 0.191 0.000 1.121 261 W CA -0.108 57.324 57.345 0.146 0.000 1.208 261 W CB 1.841 31.448 29.460 0.245 0.000 1.253 261 W HN 0.566 nan 8.180 nan 0.000 0.533 262 Q N 2.707 122.549 119.800 0.069 0.000 2.365 262 Q HA 0.725 5.063 4.340 -0.003 0.000 0.269 262 Q C 0.184 176.226 176.000 0.069 0.000 1.061 262 Q CA 0.045 55.968 55.803 0.200 0.000 0.816 262 Q CB 2.167 30.940 28.738 0.059 0.000 1.325 262 Q HN 0.812 nan 8.270 nan 0.000 0.446 263 G N 0.963 109.926 108.800 0.272 0.000 2.342 263 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.220 263 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.220 263 G C -1.364 173.698 174.900 0.270 0.000 1.243 263 G CA -0.842 44.383 45.100 0.209 0.000 1.083 263 G HN 0.627 nan 8.290 nan 0.000 0.500 264 E N -0.052 120.302 120.200 0.256 0.000 2.046 264 E HA 0.535 4.883 4.350 -0.003 0.000 0.279 264 E C -0.618 176.055 176.600 0.122 0.000 0.989 264 E CA -0.768 55.695 56.400 0.105 0.000 0.798 264 E CB 0.331 30.059 29.700 0.046 0.000 1.086 264 E HN 0.505 nan 8.360 nan 0.000 0.399 265 F N 6.927 126.641 119.950 -0.393 0.000 2.443 265 F HA 0.296 4.821 4.527 -0.003 0.000 0.353 265 F C -1.584 173.754 175.800 -0.769 0.000 1.101 265 F CA -1.879 55.518 58.000 -1.004 0.000 1.226 265 F CB 1.153 39.137 39.000 -1.692 0.000 1.140 265 F HN 0.429 nan 8.300 nan 0.000 0.557 266 P HA 0.021 nan 4.420 nan 0.000 0.268 266 P C 1.001 178.031 177.300 -0.451 0.000 1.329 266 P CA 0.423 62.349 63.100 -1.955 0.000 0.899 266 P CB 0.674 31.117 31.700 -2.095 0.000 1.378 267 V N 0.165 119.951 119.914 -0.214 0.000 2.407 267 V HA 0.039 4.157 4.120 -0.003 0.000 0.245 267 V C 0.392 176.560 176.094 0.122 0.000 1.041 267 V CA 1.845 64.128 62.300 -0.029 0.000 1.040 267 V CB -0.402 31.392 31.823 -0.048 0.000 0.671 267 V HN 0.114 nan 8.190 nan 0.000 0.455 268 T N 1.691 116.395 114.554 0.251 0.000 2.949 268 T HA 0.319 4.667 4.350 -0.003 0.000 0.300 268 T C -0.951 173.806 174.700 0.096 0.000 0.988 268 T CA -0.349 61.837 62.100 0.144 0.000 0.993 268 T CB 1.003 69.911 68.868 0.066 0.000 0.984 268 T HN 0.281 nan 8.240 nan 0.000 0.442 269 N N 2.010 120.510 118.700 -0.334 0.000 2.469 269 N HA 0.187 4.925 4.740 -0.003 0.000 0.253 269 N C 1.336 176.579 175.510 -0.444 0.000 0.970 269 N CA -0.427 52.060 53.050 -0.937 0.000 0.940 269 N CB 1.612 39.234 38.487 -1.441 0.000 1.128 269 N HN 0.684 nan 8.380 nan 0.000 0.503 270 T N 0.241 114.602 114.554 -0.321 0.000 3.035 270 T HA 0.080 4.428 4.350 -0.003 0.000 0.268 270 T C 1.267 175.858 174.700 -0.181 0.000 1.109 270 T CA 0.683 62.675 62.100 -0.179 0.000 1.119 270 T CB -0.447 68.362 68.868 -0.099 0.000 0.900 270 T HN 0.653 nan 8.240 nan 0.000 0.503 271 G N 1.598 110.259 108.800 -0.232 0.000 2.225 271 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.267 271 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.267 271 G C 0.465 175.258 174.900 -0.178 0.000 1.024 271 G CA 0.710 45.694 45.100 -0.193 0.000 0.784 271 G HN 0.671 nan 8.290 nan 0.000 0.507 272 E N 0.435 120.536 120.200 -0.165 0.000 2.097 272 E HA -0.226 4.122 4.350 -0.003 0.000 0.196 272 E C 2.012 178.465 176.600 -0.246 0.000 1.000 272 E CA 1.714 58.031 56.400 -0.139 0.000 0.804 272 E CB -0.132 29.536 29.700 -0.053 0.000 0.740 272 E HN 0.636 nan 8.360 nan 0.000 0.454 273 D N -1.551 118.600 120.400 -0.414 0.000 2.363 273 D HA 0.023 4.661 4.640 -0.003 0.000 0.226 273 D C 1.225 177.499 176.300 -0.043 0.000 1.020 273 D CA 0.919 54.652 54.000 -0.446 0.000 0.892 273 D CB 0.298 40.800 40.800 -0.498 0.000 0.900 273 D HN 0.369 nan 8.370 nan 0.000 0.531 274 G N -1.220 107.445 108.800 -0.226 0.000 2.195 274 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.224 274 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.224 274 G C -0.109 174.156 174.900 -1.058 0.000 0.990 274 G CA -0.137 44.605 45.100 -0.597 0.000 0.639 274 G HN 0.282 nan 8.290 nan 0.000 0.514 275 F N 0.224 120.161 119.950 -0.022 0.000 2.607 275 F HA 0.533 5.058 4.527 -0.002 0.000 0.322 275 F C 0.897 176.654 175.800 -0.072 0.000 1.176 275 F CA -0.801 57.187 58.000 -0.020 0.000 0.977 275 F CB 1.606 40.629 39.000 0.038 0.000 1.242 275 F HN -0.036 nan 8.300 nan 0.000 0.465 276 Q N 1.765 121.585 119.800 0.033 0.000 2.089 276 Q HA 0.138 4.476 4.340 -0.003 0.000 0.195 276 Q C 1.548 177.490 176.000 -0.097 0.000 0.963 276 Q CA 1.104 56.872 55.803 -0.058 0.000 0.834 276 Q CB 0.173 28.861 28.738 -0.082 0.000 0.906 276 Q HN 0.929 nan 8.270 nan 0.000 0.452 277 G N 0.423 109.117 108.800 -0.177 0.000 2.975 277 G HA2 0.168 4.127 3.960 -0.003 0.000 0.159 277 G HA3 0.168 4.127 3.960 -0.003 0.000 0.159 277 G C -0.062 174.516 174.900 -0.537 0.000 1.525 277 G CA 0.127 44.827 45.100 -0.666 0.000 1.075 277 G HN 0.307 nan 8.290 nan 0.000 0.574 278 T N -1.725 112.638 114.554 -0.318 0.000 2.813 278 T HA 0.569 4.917 4.350 -0.003 0.000 0.297 278 T C 0.125 174.766 174.700 -0.099 0.000 1.036 278 T CA 0.187 62.259 62.100 -0.047 0.000 1.044 278 T CB 1.320 70.282 68.868 0.156 0.000 0.993 278 T HN 0.989 nan 8.240 nan 0.000 0.535 279 A N 2.001 124.514 122.820 -0.512 0.000 2.322 279 A HA 0.805 5.124 4.320 -0.003 0.000 0.327 279 A C -2.726 174.168 177.584 -1.150 0.000 1.134 279 A CA -2.502 48.819 52.037 -1.194 0.000 0.831 279 A CB 0.424 18.525 19.000 -1.498 0.000 1.288 279 A HN 0.672 nan 8.150 nan 0.000 0.472 280 P HA 0.057 nan 4.420 nan 0.000 0.267 280 P C 1.264 178.282 177.300 -0.470 0.000 1.201 280 P CA 0.239 62.943 63.100 -0.660 0.000 0.775 280 P CB 0.359 31.843 31.700 -0.360 0.000 0.854 281 V N -0.629 119.024 119.914 -0.434 0.000 2.913 281 V HA -0.157 3.961 4.120 -0.003 0.000 0.260 281 V C 0.973 176.898 176.094 -0.282 0.000 1.098 281 V CA 2.068 64.165 62.300 -0.340 0.000 1.121 281 V CB -1.368 30.221 31.823 -0.390 0.000 0.714 281 V HN 0.510 nan 8.190 nan 0.000 0.487 282 D N 0.654 120.769 120.400 -0.476 0.000 2.388 282 D HA 0.402 5.041 4.640 -0.003 0.000 0.221 282 D C 0.711 176.897 176.300 -0.190 0.000 1.133 282 D CA 0.345 54.091 54.000 -0.423 0.000 0.831 282 D CB 0.016 40.488 40.800 -0.547 0.000 0.962 282 D HN 0.665 nan 8.370 nan 0.000 0.502 283 A N 0.104 122.840 122.820 -0.140 0.000 2.332 283 A HA 0.566 4.884 4.320 -0.003 0.000 0.258 283 A C -0.102 177.530 177.584 0.080 0.000 1.087 283 A CA -0.340 51.587 52.037 -0.183 0.000 0.802 283 A CB -0.077 18.662 19.000 -0.435 0.000 1.042 283 A HN 0.147 nan 8.150 nan 0.000 0.489 284 F N -2.459 117.501 119.950 0.016 0.000 2.183 284 F HA -0.123 4.402 4.527 -0.003 0.000 0.318 284 F C -2.398 173.355 175.800 -0.079 0.000 1.271 284 F CA 0.439 58.398 58.000 -0.069 0.000 0.912 284 F CB -1.441 37.501 39.000 -0.096 0.000 4.135 284 F HN 0.473 nan 8.300 nan 0.000 0.137 285 P HA 0.233 nan 4.420 nan 0.000 0.272 285 P C -2.399 174.713 177.300 -0.313 0.000 1.223 285 P CA -0.852 62.088 63.100 -0.266 0.000 0.784 285 P CB 0.320 31.654 31.700 -0.609 0.000 0.923 286 P HA 0.086 nan 4.420 nan 0.000 0.276 286 P C -0.495 176.640 177.300 -0.275 0.000 1.244 286 P CA -0.173 62.486 63.100 -0.735 0.000 0.801 286 P CB 0.488 31.707 31.700 -0.802 0.000 1.006 287 N N -0.143 118.432 118.700 -0.208 0.000 2.374 287 N HA 0.082 4.820 4.740 -0.003 0.000 0.284 287 N C 1.527 176.950 175.510 -0.145 0.000 1.280 287 N CA 0.008 53.001 53.050 -0.094 0.000 0.963 287 N CB -1.129 37.294 38.487 -0.106 0.000 1.141 287 N HN 0.431 nan 8.380 nan 0.000 0.565 288 G N -1.763 106.918 108.800 -0.199 0.000 2.498 288 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.219 288 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.219 288 G C 0.284 175.117 174.900 -0.112 0.000 1.119 288 G CA 0.603 45.587 45.100 -0.194 0.000 0.766 288 G HN 0.555 nan 8.290 nan 0.000 0.552 289 Y N -0.254 119.938 120.300 -0.179 0.000 2.457 289 Y HA 0.364 4.912 4.550 -0.003 0.000 0.263 289 Y C 1.968 177.752 175.900 -0.192 0.000 1.164 289 Y CA -0.880 57.095 58.100 -0.208 0.000 1.274 289 Y CB 0.185 38.474 38.460 -0.284 0.000 1.097 289 Y HN 0.253 nan 8.280 nan 0.000 0.523 290 G N 0.297 109.060 108.800 -0.061 0.000 2.134 290 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.209 290 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.209 290 G C -0.226 174.562 174.900 -0.186 0.000 0.993 290 G CA -0.203 44.827 45.100 -0.116 0.000 0.669 290 G HN 0.207 nan 8.290 nan 0.000 0.519 291 L N 0.085 121.174 121.223 -0.224 0.000 2.309 291 L HA 0.688 5.027 4.340 -0.003 0.000 0.282 291 L C -0.014 176.695 176.870 -0.268 0.000 1.036 291 L CA -1.316 53.417 54.840 -0.178 0.000 0.806 291 L CB 1.067 43.040 42.059 -0.143 0.000 1.220 291 L HN 0.074 nan 8.230 nan 0.000 0.429 292 Y N 1.816 122.073 120.300 -0.072 0.000 2.377 292 Y HA 0.283 4.832 4.550 -0.003 0.000 0.339 292 Y C 0.709 176.646 175.900 0.060 0.000 1.011 292 Y CA -0.914 57.205 58.100 0.031 0.000 1.093 292 Y CB 1.243 39.770 38.460 0.112 0.000 1.201 292 Y HN 0.601 nan 8.280 nan 0.000 0.455 293 N N 1.820 120.646 118.700 0.209 0.000 2.721 293 N HA -0.280 4.458 4.740 -0.003 0.000 0.249 293 N C 0.870 176.471 175.510 0.151 0.000 1.072 293 N CA 0.993 54.141 53.050 0.164 0.000 0.710 293 N CB -0.917 37.663 38.487 0.155 0.000 0.993 293 N HN 0.840 nan 8.380 nan 0.000 0.547 294 I N -0.270 120.371 120.570 0.119 0.000 2.439 294 I HA -0.110 4.058 4.170 -0.003 0.000 0.251 294 I C 0.930 177.189 176.117 0.236 0.000 1.139 294 I CA 0.654 62.016 61.300 0.103 0.000 1.438 294 I CB 0.385 38.287 38.000 -0.163 0.000 1.085 294 I HN 0.138 nan 8.210 nan 0.000 0.427 295 V N -0.161 119.868 119.914 0.192 0.000 2.532 295 V HA 0.874 4.992 4.120 -0.003 0.000 0.295 295 V C 0.379 176.539 176.094 0.109 0.000 1.041 295 V CA -0.108 62.308 62.300 0.193 0.000 0.926 295 V CB 0.384 32.334 31.823 0.211 0.000 0.992 295 V HN 0.512 nan 8.190 nan 0.000 0.457 296 G N 2.936 111.744 108.800 0.012 0.000 2.782 296 G HA2 0.020 3.978 3.960 -0.003 0.000 0.228 296 G HA3 0.020 3.978 3.960 -0.003 0.000 0.228 296 G C 0.043 174.942 174.900 -0.001 0.000 1.372 296 G CA 1.008 46.081 45.100 -0.046 0.000 0.862 296 G HN 2.215 nan 8.290 nan 0.000 0.547 297 N N -2.105 116.619 118.700 0.040 0.000 2.805 297 N HA -0.017 4.722 4.740 -0.003 0.000 0.199 297 N C 0.694 176.318 175.510 0.191 0.000 0.547 297 N CA 3.620 56.745 53.050 0.125 0.000 1.738 297 N CB -1.478 37.044 38.487 0.058 0.000 1.508 297 N HN 2.493 nan 8.380 nan 0.000 0.380 298 A N -0.915 121.993 122.820 0.146 0.000 2.324 298 A HA 0.571 4.889 4.320 -0.003 0.000 0.330 298 A C -0.503 177.157 177.584 0.128 0.000 1.165 298 A CA -0.242 51.895 52.037 0.167 0.000 0.813 298 A CB 0.132 19.236 19.000 0.174 0.000 1.197 298 A HN 0.402 nan 8.150 nan 0.000 0.484 299 W N 0.784 122.087 121.300 0.004 0.000 2.226 299 W HA 0.288 4.946 4.660 -0.003 0.000 0.352 299 W C 0.517 177.001 176.519 -0.058 0.000 1.277 299 W CA 0.905 58.207 57.345 -0.071 0.000 1.305 299 W CB 0.454 29.793 29.460 -0.203 0.000 1.193 299 W HN 0.591 nan 8.180 nan 0.000 0.596 300 E N 1.376 121.716 120.200 0.234 0.000 2.241 300 E HA 0.135 4.483 4.350 -0.003 0.000 0.263 300 E C -1.276 175.400 176.600 0.126 0.000 0.882 300 E CA -0.873 55.654 56.400 0.212 0.000 0.769 300 E CB 0.909 30.833 29.700 0.373 0.000 1.185 300 E HN 0.313 nan 8.360 nan 0.000 0.415 301 W N 2.353 123.775 121.300 0.203 0.000 2.170 301 W HA 0.090 4.748 4.660 -0.003 0.000 0.342 301 W C 1.075 177.678 176.519 0.139 0.000 1.294 301 W CA 0.124 57.565 57.345 0.161 0.000 1.246 301 W CB 0.815 30.368 29.460 0.155 0.000 1.156 301 W HN 0.407 nan 8.180 nan 0.000 0.572 302 T N -2.093 112.740 114.554 0.465 0.000 2.910 302 T HA 0.312 4.660 4.350 -0.003 0.000 0.287 302 T C 0.946 175.909 174.700 0.437 0.000 1.050 302 T CA -0.296 62.011 62.100 0.344 0.000 1.011 302 T CB 1.357 70.360 68.868 0.225 0.000 1.195 302 T HN 0.404 nan 8.240 nan 0.000 0.540 303 S N -0.715 115.173 115.700 0.314 0.000 2.489 303 S HA 0.071 4.539 4.470 -0.003 0.000 0.228 303 S C 0.069 174.798 174.600 0.214 0.000 0.995 303 S CA 0.022 58.430 58.200 0.347 0.000 0.934 303 S CB -0.690 62.617 63.200 0.178 0.000 0.771 303 S HN 0.755 nan 8.310 nan 0.000 0.522 304 D N 1.441 121.937 120.400 0.160 0.000 2.382 304 D HA 0.305 4.943 4.640 -0.003 0.000 0.245 304 D C -0.479 175.840 176.300 0.033 0.000 1.120 304 D CA -0.203 53.854 54.000 0.095 0.000 0.890 304 D CB 0.263 41.157 40.800 0.157 0.000 1.201 304 D HN 0.429 nan 8.370 nan 0.000 0.433 305 W N 1.796 123.126 121.300 0.050 0.000 2.158 305 W HA 0.076 4.735 4.660 -0.003 0.000 0.339 305 W C 0.690 177.288 176.519 0.133 0.000 1.294 305 W CA -0.896 56.470 57.345 0.035 0.000 1.231 305 W CB 0.438 29.901 29.460 0.006 0.000 1.143 305 W HN 0.281 nan 8.180 nan 0.000 0.571 306 W N 4.385 125.855 121.300 0.282 0.000 2.287 306 W HA 0.386 5.044 4.660 -0.003 0.000 0.313 306 W C -0.747 175.836 176.519 0.107 0.000 1.267 306 W CA 0.076 57.512 57.345 0.153 0.000 1.201 306 W CB 1.359 30.875 29.460 0.093 0.000 1.196 306 W HN 0.228 nan 8.180 nan 0.000 0.536 307 T N 3.886 118.139 114.554 -0.501 0.000 2.864 307 T HA 0.322 4.670 4.350 -0.003 0.000 0.299 307 T C 0.222 174.305 174.700 -1.028 0.000 1.166 307 T CA -0.368 61.377 62.100 -0.591 0.000 1.007 307 T CB 1.329 70.055 68.868 -0.237 0.000 1.219 307 T HN 0.496 nan 8.240 nan 0.000 0.506 308 V N 0.462 119.852 119.914 -0.873 0.000 3.578 308 V HA 0.511 4.629 4.120 -0.003 0.000 0.290 308 V C 0.183 175.628 176.094 -1.082 0.000 1.376 308 V CA 0.117 61.868 62.300 -0.916 0.000 1.083 308 V CB -0.578 30.884 31.823 -0.601 0.000 0.911 308 V HN 0.769 nan 8.190 nan 0.000 0.433 309 H N 2.883 121.536 119.070 -0.694 0.000 2.685 309 H HA 0.581 5.136 4.556 -0.003 0.000 0.286 309 H C -0.664 174.337 175.328 -0.544 0.000 1.102 309 H CA -0.200 55.539 56.048 -0.514 0.000 1.254 309 H CB 0.310 29.914 29.762 -0.264 0.000 1.397 309 H HN 0.543 nan 8.280 nan 0.000 0.473 310 H N 0.648 119.708 119.070 -0.015 0.000 2.524 310 H HA 0.201 4.755 4.556 -0.003 0.000 0.353 310 H C 0.256 175.570 175.328 -0.023 0.000 1.136 310 H CA -0.565 55.461 56.048 -0.037 0.000 1.193 310 H CB 2.086 31.803 29.762 -0.074 0.000 1.558 310 H HN 0.416 nan 8.280 nan 0.000 0.515 311 S N 0.363 116.120 115.700 0.094 0.000 2.632 311 S HA 0.156 4.624 4.470 -0.003 0.000 0.267 311 S C 1.310 175.923 174.600 0.022 0.000 1.276 311 S CA -0.321 57.901 58.200 0.037 0.000 0.998 311 S CB 0.564 63.773 63.200 0.014 0.000 0.953 311 S HN 0.511 nan 8.310 nan 0.000 0.547 312 V N 0.500 120.414 119.914 -0.001 0.000 3.649 312 V HA 0.287 4.405 4.120 -0.003 0.000 0.275 312 V C 0.670 176.746 176.094 -0.029 0.000 1.281 312 V CA 0.280 62.568 62.300 -0.020 0.000 1.143 312 V CB -1.485 30.327 31.823 -0.020 0.000 0.892 312 V HN 0.876 nan 8.190 nan 0.000 0.441 313 E N 1.151 121.338 120.200 -0.022 0.000 2.413 313 E HA 0.084 4.433 4.350 -0.003 0.000 0.263 313 E C -0.516 176.061 176.600 -0.038 0.000 1.015 313 E CA -0.275 56.109 56.400 -0.025 0.000 0.916 313 E CB 0.428 30.117 29.700 -0.017 0.000 0.947 313 E HN 0.658 nan 8.360 nan 0.000 0.440 314 E N 2.098 122.274 120.200 -0.040 0.000 2.360 314 E HA 0.106 4.454 4.350 -0.003 0.000 0.269 314 E C -0.295 176.279 176.600 -0.043 0.000 1.022 314 E CA 0.134 56.503 56.400 -0.051 0.000 0.887 314 E CB 1.074 30.747 29.700 -0.045 0.000 0.990 314 E HN 0.687 nan 8.360 nan 0.000 0.426 315 T N -0.005 114.518 114.554 -0.052 0.000 2.901 315 T HA 0.573 4.921 4.350 -0.003 0.000 0.293 315 T C -0.912 173.767 174.700 -0.034 0.000 1.084 315 T CA -1.015 61.063 62.100 -0.036 0.000 1.008 315 T CB 1.254 70.104 68.868 -0.030 0.000 1.170 315 T HN 0.210 nan 8.240 nan 0.000 0.509 316 L N 2.195 123.405 121.223 -0.021 0.000 2.325 316 L HA 0.540 4.878 4.340 -0.003 0.000 0.281 316 L C -0.193 176.669 176.870 -0.013 0.000 1.004 316 L CA 0.046 54.875 54.840 -0.018 0.000 0.823 316 L CB 0.588 42.638 42.059 -0.014 0.000 1.236 316 L HN 0.835 nan 8.230 nan 0.000 0.415 317 N N 3.509 122.199 118.700 -0.017 0.000 2.705 317 N HA -0.148 4.591 4.740 -0.003 0.000 0.255 317 N C -2.327 173.180 175.510 -0.004 0.000 1.008 317 N CA 0.760 53.797 53.050 -0.021 0.000 0.742 317 N CB -1.238 37.231 38.487 -0.030 0.000 0.906 317 N HN 0.541 nan 8.380 nan 0.000 0.541 318 P HA 0.076 nan 4.420 nan 0.000 0.271 318 P C 0.353 177.675 177.300 0.037 0.000 1.218 318 P CA 0.084 63.197 63.100 0.022 0.000 0.780 318 P CB 0.866 32.577 31.700 0.018 0.000 0.901 319 K N 1.048 121.477 120.400 0.049 0.000 2.374 319 K HA 0.325 4.643 4.320 -0.003 0.000 0.202 319 K C 0.957 177.614 176.600 0.095 0.000 1.040 319 K CA 0.186 56.513 56.287 0.066 0.000 1.085 319 K CB 0.290 32.828 32.500 0.064 0.000 0.873 319 K HN 0.851 nan 8.250 nan 0.000 0.539 320 G N 3.042 111.898 108.800 0.094 0.000 2.760 320 G HA2 -0.192 3.766 3.960 -0.003 0.000 0.246 320 G HA3 -0.192 3.766 3.960 -0.003 0.000 0.246 320 G C -2.727 172.256 174.900 0.139 0.000 1.359 320 G CA -1.047 44.126 45.100 0.121 0.000 0.861 320 G HN 0.023 nan 8.290 nan 0.000 0.541 321 P HA 0.285 nan 4.420 nan 0.000 0.274 321 P C -1.741 175.679 177.300 0.200 0.000 1.231 321 P CA -0.949 62.230 63.100 0.132 0.000 0.790 321 P CB 0.857 32.609 31.700 0.087 0.000 0.951 322 P HA -0.049 nan 4.420 nan 0.000 0.229 322 P C 0.290 177.641 177.300 0.085 0.000 1.160 322 P CA 0.904 64.088 63.100 0.141 0.000 0.777 322 P CB 0.283 32.020 31.700 0.061 0.000 0.814 323 S N -2.159 113.441 115.700 -0.166 0.000 2.651 323 S HA 0.821 5.289 4.470 -0.003 0.000 0.279 323 S C -0.259 173.771 174.600 -0.950 0.000 1.148 323 S CA -0.186 57.618 58.200 -0.661 0.000 0.837 323 S CB 2.172 65.142 63.200 -0.384 0.000 1.138 323 S HN 0.337 nan 8.310 nan 0.000 0.478 324 G N 0.108 108.047 108.800 -1.435 0.000 2.315 324 G HA2 0.403 4.361 3.960 -0.003 0.000 0.294 324 G HA3 0.403 4.361 3.960 -0.003 0.000 0.294 324 G C -0.598 173.697 174.900 -1.007 0.000 1.300 324 G CA -0.221 44.333 45.100 -0.909 0.000 0.843 324 G HN 0.877 nan 8.290 nan 0.000 0.527 325 K N -1.205 119.010 120.400 -0.307 0.000 2.436 325 K HA 0.327 4.645 4.320 -0.003 0.000 0.198 325 K C -0.590 176.132 176.600 0.202 0.000 1.174 325 K CA 0.144 56.376 56.287 -0.091 0.000 0.951 325 K CB 0.889 33.350 32.500 -0.064 0.000 1.040 325 K HN 0.259 nan 8.250 nan 0.000 0.536 326 D N 0.929 121.488 120.400 0.267 0.000 2.340 326 D HA 0.338 4.976 4.640 -0.003 0.000 0.240 326 D C -0.624 175.860 176.300 0.306 0.000 1.001 326 D CA -0.579 53.543 54.000 0.202 0.000 0.888 326 D CB 1.477 42.262 40.800 -0.025 0.000 1.310 326 D HN -0.094 nan 8.370 nan 0.000 0.474 327 R N 0.436 120.984 120.500 0.079 0.000 2.536 327 R HA 0.529 4.867 4.340 -0.003 0.000 0.279 327 R C -0.624 175.827 176.300 0.251 0.000 1.001 327 R CA -0.852 55.240 56.100 -0.012 0.000 1.027 327 R CB 1.160 31.122 30.300 -0.564 0.000 1.096 327 R HN 0.217 nan 8.270 nan 0.000 0.502 328 V N 3.149 123.242 119.914 0.299 0.000 2.530 328 V HA 0.166 4.285 4.120 -0.003 0.000 0.282 328 V C 0.570 176.798 176.094 0.223 0.000 1.048 328 V CA -0.215 62.276 62.300 0.317 0.000 0.997 328 V CB 0.750 32.767 31.823 0.322 0.000 0.987 328 V HN 0.658 nan 8.190 nan 0.000 0.477 329 K N 4.468 124.876 120.400 0.014 0.000 2.267 329 K HA 0.790 5.108 4.320 -0.003 0.000 0.246 329 K C -1.108 175.480 176.600 -0.021 0.000 0.954 329 K CA -1.175 55.043 56.287 -0.114 0.000 0.824 329 K CB 2.366 34.567 32.500 -0.498 0.000 1.167 329 K HN 0.309 nan 8.250 nan 0.000 0.431 330 K N 0.152 120.477 120.400 -0.126 0.000 2.443 330 K HA 0.444 4.762 4.320 -0.003 0.000 0.251 330 K C 0.257 176.647 176.600 -0.350 0.000 0.972 330 K CA -0.366 55.658 56.287 -0.438 0.000 0.833 330 K CB 1.727 33.231 32.500 -1.660 0.000 1.317 330 K HN 0.970 nan 8.250 nan 0.000 0.441 331 G N 0.137 108.750 108.800 -0.311 0.000 2.234 331 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.235 331 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.235 331 G C 0.569 175.236 174.900 -0.388 0.000 0.997 331 G CA 0.390 45.471 45.100 -0.031 0.000 0.623 331 G HN 1.296 nan 8.290 nan 0.000 0.514 332 G N -0.941 107.083 108.800 -1.293 0.000 2.804 332 G HA2 0.363 4.321 3.960 -0.003 0.000 0.230 332 G HA3 0.363 4.321 3.960 -0.003 0.000 0.230 332 G C 0.281 174.563 174.900 -1.029 0.000 1.386 332 G CA 1.214 45.340 45.100 -1.622 0.000 0.875 332 G HN 2.534 nan 8.290 nan 0.000 0.557 333 S N -2.175 113.112 115.700 -0.688 0.000 2.794 333 S HA 0.670 5.138 4.470 -0.003 0.000 0.299 333 S C 0.832 175.361 174.600 -0.119 0.000 1.179 333 S CA 0.362 58.364 58.200 -0.330 0.000 0.838 333 S CB 0.795 63.812 63.200 -0.304 0.000 1.206 333 S HN 2.137 nan 8.310 nan 0.000 0.523 334 Y N -0.232 120.096 120.300 0.047 0.000 2.569 334 Y HA 0.166 4.715 4.550 -0.003 0.000 0.293 334 Y C 1.790 177.828 175.900 0.231 0.000 1.144 334 Y CA 0.749 58.913 58.100 0.107 0.000 1.321 334 Y CB -0.523 38.021 38.460 0.140 0.000 0.982 334 Y HN 0.318 nan 8.280 nan 0.000 0.558 335 M N 0.107 119.676 119.600 -0.052 0.000 2.447 335 M HA 0.033 4.511 4.480 -0.003 0.000 0.264 335 M C 0.568 176.928 176.300 0.100 0.000 1.095 335 M CA -0.038 55.326 55.300 0.107 0.000 1.125 335 M CB -0.843 31.666 32.600 -0.151 0.000 1.389 335 M HN 0.249 nan 8.290 nan 0.000 0.459 336 C N 1.549 120.865 119.300 0.026 0.000 2.662 336 C HA 0.214 4.672 4.460 -0.003 0.000 0.420 336 C C 0.745 175.796 174.990 0.103 0.000 1.314 336 C CA -0.280 58.714 59.018 -0.040 0.000 1.963 336 C CB -0.462 27.318 27.740 0.068 0.000 2.686 336 C HN 0.424 nan 8.230 nan 0.000 0.609 337 H N 0.929 119.946 119.070 -0.088 0.000 2.996 337 H HA 0.273 4.827 4.556 -0.003 0.000 0.368 337 H C 0.617 176.005 175.328 0.099 0.000 1.185 337 H CA -0.682 55.421 56.048 0.091 0.000 1.160 337 H CB 1.056 30.897 29.762 0.132 0.000 1.820 337 H HN 0.602 nan 8.280 nan 0.000 0.547 338 R N 1.420 121.845 120.500 -0.125 0.000 2.117 338 R HA -0.086 4.252 4.340 -0.003 0.000 0.243 338 R C 1.350 177.674 176.300 0.040 0.000 1.143 338 R CA 2.212 58.236 56.100 -0.128 0.000 0.968 338 R CB -0.362 29.773 30.300 -0.275 0.000 0.863 338 R HN 0.400 nan 8.270 nan 0.000 0.444 339 S N -1.068 114.869 115.700 0.395 0.000 2.481 339 S HA -0.062 4.406 4.470 -0.003 0.000 0.231 339 S C 0.819 175.552 174.600 0.222 0.000 0.996 339 S CA 1.046 59.415 58.200 0.283 0.000 0.942 339 S CB -0.098 63.268 63.200 0.276 0.000 0.768 339 S HN 0.728 nan 8.310 nan 0.000 0.520 340 Y N -2.227 118.093 120.300 0.034 0.000 2.590 340 Y HA 0.358 4.906 4.550 -0.003 0.000 0.263 340 Y C 1.317 177.209 175.900 -0.014 0.000 1.069 340 Y CA -0.078 58.005 58.100 -0.028 0.000 1.242 340 Y CB -0.192 38.180 38.460 -0.148 0.000 1.357 340 Y HN 0.336 nan 8.280 nan 0.000 0.556 341 C N -3.239 115.715 119.300 -0.577 0.000 3.839 341 C HA 0.287 4.745 4.460 -0.003 0.000 0.557 341 C C 0.671 175.592 174.990 -0.115 0.000 1.204 341 C CA 0.343 59.094 59.018 -0.444 0.000 2.564 341 C CB -0.704 26.527 27.740 -0.848 0.000 3.615 341 C HN 0.521 nan 8.230 nan 0.000 0.454 342 Y N 3.281 123.426 120.300 -0.259 0.000 3.168 342 Y HA -0.194 4.354 4.550 -0.003 0.000 0.207 342 Y C 0.665 176.347 175.900 -0.362 0.000 1.280 342 Y CA 1.120 59.038 58.100 -0.303 0.000 1.235 342 Y CB -1.812 36.509 38.460 -0.231 0.000 1.370 342 Y HN 0.668 nan 8.280 nan 0.000 0.537 343 R N 0.289 120.685 120.500 -0.172 0.000 2.552 343 R HA 0.146 4.484 4.340 -0.003 0.000 0.314 343 R C 0.388 176.555 176.300 -0.220 0.000 1.041 343 R CA 0.520 56.507 56.100 -0.187 0.000 1.076 343 R CB -0.085 30.206 30.300 -0.014 0.000 1.290 343 R HN 0.530 nan 8.270 nan 0.000 0.563 344 Y N -0.972 119.268 120.300 -0.101 0.000 2.683 344 Y HA 0.452 5.001 4.550 -0.003 0.000 0.297 344 Y C -0.049 175.904 175.900 0.088 0.000 1.147 344 Y CA -1.076 56.993 58.100 -0.052 0.000 1.274 344 Y CB -0.089 38.359 38.460 -0.019 0.000 1.143 344 Y HN -0.262 nan 8.280 nan 0.000 0.527 345 R N -0.761 119.643 120.500 -0.160 0.000 2.598 345 R HA 0.335 4.673 4.340 -0.003 0.000 0.279 345 R C 0.282 176.550 176.300 -0.053 0.000 0.984 345 R CA -0.443 55.555 56.100 -0.170 0.000 0.999 345 R CB 1.022 31.032 30.300 -0.483 0.000 1.114 345 R HN 0.371 nan 8.270 nan 0.000 0.493 346 c N 1.125 119.704 118.600 -0.035 0.000 2.422 346 c HA -0.115 4.453 4.570 -0.003 0.000 0.279 346 c C 2.451 176.627 174.090 0.142 0.000 1.305 346 c CA 1.349 57.756 56.329 0.130 0.000 1.757 346 c CB -0.921 41.609 42.510 0.033 0.000 1.962 346 c HN 0.944 nan 8.230 nan 0.000 0.499 347 A N 0.352 123.165 122.820 -0.011 0.000 2.119 347 A HA 0.435 4.753 4.320 -0.003 0.000 0.216 347 A C 1.378 178.952 177.584 -0.017 0.000 1.152 347 A CA 1.000 53.029 52.037 -0.013 0.000 0.708 347 A CB -0.486 18.457 19.000 -0.094 0.000 0.805 347 A HN 0.559 nan 8.150 nan 0.000 0.460 348 A N 0.587 123.376 122.820 -0.052 0.000 2.429 348 A HA 0.525 4.843 4.320 -0.003 0.000 0.242 348 A C 0.578 178.213 177.584 0.085 0.000 1.088 348 A CA 0.234 52.257 52.037 -0.024 0.000 0.784 348 A CB 0.090 19.034 19.000 -0.094 0.000 1.038 348 A HN 0.781 nan 8.150 nan 0.000 0.501 349 R N -0.064 120.541 120.500 0.175 0.000 2.604 349 R HA 0.669 5.007 4.340 -0.003 0.000 0.261 349 R C -1.249 175.261 176.300 0.349 0.000 1.080 349 R CA -0.514 55.753 56.100 0.278 0.000 0.917 349 R CB 0.951 31.416 30.300 0.275 0.000 1.252 349 R HN 0.560 nan 8.270 nan 0.000 0.456 350 S N 0.635 116.446 115.700 0.184 0.000 2.911 350 S HA 0.596 5.065 4.470 -0.003 0.000 0.319 350 S C -1.608 172.722 174.600 -0.450 0.000 1.154 350 S CA -0.629 57.416 58.200 -0.258 0.000 0.857 350 S CB 1.942 64.825 63.200 -0.527 0.000 1.279 350 S HN 0.744 nan 8.310 nan 0.000 0.593 351 Q N 0.868 120.217 119.800 -0.753 0.000 2.702 351 Q HA 0.526 4.864 4.340 -0.003 0.000 0.289 351 Q C -2.108 173.572 176.000 -0.532 0.000 0.923 351 Q CA -0.618 54.826 55.803 -0.598 0.000 0.787 351 Q CB 0.821 29.049 28.738 -0.850 0.000 1.476 351 Q HN 0.743 nan 8.270 nan 0.000 0.402 352 N N -0.521 118.025 118.700 -0.256 0.000 2.591 352 N HA 0.479 5.218 4.740 -0.003 0.000 0.263 352 N C -1.448 174.115 175.510 0.088 0.000 1.308 352 N CA -0.345 52.623 53.050 -0.136 0.000 0.837 352 N CB 2.053 40.449 38.487 -0.152 0.000 1.548 352 N HN 0.812 nan 8.380 nan 0.000 0.493 353 T N -1.250 113.338 114.554 0.056 0.000 2.932 353 T HA 0.141 4.489 4.350 -0.003 0.000 0.312 353 T C -1.799 172.979 174.700 0.129 0.000 1.071 353 T CA -0.915 61.234 62.100 0.081 0.000 1.128 353 T CB 0.792 69.693 68.868 0.056 0.000 0.984 353 T HN 0.283 nan 8.240 nan 0.000 0.549 354 P HA -0.054 nan 4.420 nan 0.000 0.225 354 P C 0.768 178.084 177.300 0.026 0.000 1.148 354 P CA 0.949 63.934 63.100 -0.192 0.000 0.779 354 P CB -0.059 31.405 31.700 -0.393 0.000 0.780 355 D N -1.782 118.707 120.400 0.147 0.000 2.328 355 D HA 0.030 4.668 4.640 -0.003 0.000 0.221 355 D C 0.203 176.694 176.300 0.319 0.000 1.072 355 D CA -0.080 54.083 54.000 0.273 0.000 0.850 355 D CB -0.553 40.462 40.800 0.360 0.000 0.922 355 D HN -0.071 nan 8.370 nan 0.000 0.516 356 S N -0.057 115.826 115.700 0.304 0.000 2.592 356 S HA 0.544 5.013 4.470 -0.003 0.000 0.271 356 S C 0.167 175.016 174.600 0.415 0.000 1.326 356 S CA -0.530 57.856 58.200 0.309 0.000 1.024 356 S CB 1.064 64.413 63.200 0.249 0.000 0.921 356 S HN 0.478 nan 8.310 nan 0.000 0.527 357 S N -0.133 115.775 115.700 0.346 0.000 2.550 357 S HA 0.903 5.371 4.470 -0.003 0.000 0.270 357 S C -0.943 173.844 174.600 0.312 0.000 1.145 357 S CA -0.781 57.635 58.200 0.361 0.000 0.852 357 S CB 1.693 65.148 63.200 0.424 0.000 1.119 357 S HN 1.154 nan 8.310 nan 0.000 0.465 358 A N 0.804 123.747 122.820 0.204 0.000 2.610 358 A HA 0.784 5.102 4.320 -0.003 0.000 0.291 358 A C 0.403 177.918 177.584 -0.116 0.000 1.086 358 A CA -0.188 51.925 52.037 0.126 0.000 0.677 358 A CB 0.665 19.538 19.000 -0.212 0.000 1.278 358 A HN 1.837 nan 8.150 nan 0.000 0.414 359 S N 0.138 115.895 115.700 0.095 0.000 2.660 359 S HA -0.033 4.435 4.470 -0.003 0.000 0.223 359 S C 0.524 175.329 174.600 0.342 0.000 0.963 359 S CA 1.062 59.286 58.200 0.039 0.000 0.932 359 S CB -0.534 62.966 63.200 0.501 0.000 0.775 359 S HN 1.063 nan 8.310 nan 0.000 0.531 360 N N 0.429 119.326 118.700 0.328 0.000 2.241 360 N HA 0.233 4.971 4.740 -0.003 0.000 0.238 360 N C -0.643 175.028 175.510 0.267 0.000 1.244 360 N CA -0.526 52.705 53.050 0.302 0.000 0.880 360 N CB 0.085 38.702 38.487 0.216 0.000 1.179 360 N HN 0.407 nan 8.380 nan 0.000 0.513 361 L N 0.188 121.498 121.223 0.145 0.000 2.406 361 L HA 0.904 5.242 4.340 -0.003 0.000 0.272 361 L C -0.021 176.917 176.870 0.113 0.000 0.980 361 L CA -0.345 54.531 54.840 0.060 0.000 0.831 361 L CB 1.513 43.461 42.059 -0.186 0.000 1.253 361 L HN 0.187 nan 8.230 nan 0.000 0.406 362 G N 3.190 112.091 108.800 0.169 0.000 3.214 362 G HA2 0.754 4.712 3.960 -0.003 0.000 0.188 362 G HA3 0.754 4.712 3.960 -0.003 0.000 0.188 362 G C -1.211 173.978 174.900 0.482 0.000 1.126 362 G CA 0.004 45.278 45.100 0.290 0.000 0.796 362 G HN 0.889 nan 8.290 nan 0.000 0.631 363 F N -1.472 118.576 119.950 0.164 0.000 2.799 363 F HA 0.752 5.277 4.527 -0.003 0.000 0.316 363 F C -0.976 174.934 175.800 0.183 0.000 1.155 363 F CA -1.428 56.706 58.000 0.223 0.000 0.916 363 F CB 1.137 40.300 39.000 0.272 0.000 1.294 363 F HN 0.800 nan 8.300 nan 0.000 0.447 364 R N 0.948 121.628 120.500 0.299 0.000 2.867 364 R HA 0.921 5.259 4.340 -0.003 0.000 0.268 364 R C -1.718 174.813 176.300 0.383 0.000 1.014 364 R CA -0.741 55.472 56.100 0.188 0.000 0.946 364 R CB 1.584 31.999 30.300 0.193 0.000 1.208 364 R HN 0.865 nan 8.270 nan 0.000 0.477 365 c N 0.495 119.287 118.600 0.320 0.000 2.349 365 c HA 0.959 5.528 4.570 -0.003 0.000 0.361 365 c C 0.293 174.547 174.090 0.274 0.000 1.189 365 c CA -0.191 56.332 56.329 0.324 0.000 2.155 365 c CB 1.250 43.956 42.510 0.326 0.000 2.336 365 c HN 0.943 nan 8.230 nan 0.000 0.540 366 A N 0.354 123.333 122.820 0.265 0.000 2.486 366 A HA 1.029 5.347 4.320 -0.003 0.000 0.289 366 A C -0.972 176.766 177.584 0.257 0.000 1.176 366 A CA -0.185 52.042 52.037 0.316 0.000 0.757 366 A CB 1.293 20.537 19.000 0.406 0.000 1.337 366 A HN 1.850 nan 8.150 nan 0.000 0.423 367 A N -0.568 122.448 122.820 0.326 0.000 2.589 367 A HA 0.608 4.926 4.320 -0.003 0.000 0.296 367 A C -0.528 177.249 177.584 0.322 0.000 1.062 367 A CA -0.335 51.843 52.037 0.234 0.000 0.686 367 A CB 0.750 19.834 19.000 0.141 0.000 1.282 367 A HN 0.624 nan 8.150 nan 0.000 0.404 368 D N 0.203 120.734 120.400 0.219 0.000 2.277 368 D HA 0.059 4.697 4.640 -0.003 0.000 0.208 368 D C 0.541 177.006 176.300 0.276 0.000 0.962 368 D CA 1.184 55.325 54.000 0.235 0.000 0.865 368 D CB 0.401 41.279 40.800 0.130 0.000 0.939 368 D HN 0.483 nan 8.370 nan 0.000 0.510 369 R N -0.607 120.009 120.500 0.194 0.000 2.817 369 R HA 0.459 4.797 4.340 -0.003 0.000 0.268 369 R C -0.792 175.415 176.300 -0.155 0.000 1.027 369 R CA -0.825 55.339 56.100 0.105 0.000 0.928 369 R CB 1.788 32.121 30.300 0.056 0.000 1.228 369 R HN -0.139 nan 8.270 nan 0.000 0.469 370 L N 3.498 124.474 121.223 -0.412 0.000 2.455 370 L HA 0.202 4.540 4.340 -0.003 0.000 0.272 370 L C -1.457 175.279 176.870 -0.222 0.000 1.174 370 L CA -1.229 53.336 54.840 -0.459 0.000 0.869 370 L CB -0.021 41.754 42.059 -0.475 0.000 1.130 370 L HN 0.435 nan 8.230 nan 0.000 0.474 371 P HA 0.000 nan 4.420 nan 0.000 0.216 371 P CA 0.000 63.017 63.100 -0.139 0.000 0.800 371 P CB 0.000 31.619 31.700 -0.135 0.000 0.726