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 2ga2_1_A DATA FIRST_RESID 110 DATA SEQUENCE KVQTDPPSVP ICDLYPNGVF PKGQECEYPP TQDGRTAAWR TTSEEKKALD DATA SEQUENCE QASEEIWNDF REAAEAHRQV RKYVMSWIKP GMTMIEICEK LEDCSRKLIK DATA SEQUENCE ENGLNAGLAF PTGCSLNNcA AHYTPNAGDT TVLQYDDICK IDFGTHISGR DATA SEQUENCE IIDCAFTVTF NPKYDTLLKA VKDATNTGIK CAGIDVRLCD VGEAIQEVME DATA SEQUENCE SYEVEIDGKT YQVKPIRNLN GHSIGQYRIH AGKTVPIIKG GEATRMEEGE DATA SEQUENCE VYAIETFGST GKGVVHDDME CSHYMKNFDV GHVPIRLPRT KHLLNVINEN DATA SEQUENCE FGTLAFCRRW LDRLGESKYL MALKNLCDLG IVDPYPPLcD IKGSYTAQFE DATA SEQUENCE HTILLRPTCK EVVSRGDDY 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 110 K HA 0.000 nan 4.320 nan 0.000 0.191 110 K C 0.000 176.571 176.600 -0.048 0.000 0.988 110 K CA 0.000 56.258 56.287 -0.049 0.000 0.838 110 K CB 0.000 32.477 32.500 -0.038 0.000 1.064 111 V N 2.327 122.202 119.914 -0.065 0.000 3.532 111 V HA -0.221 3.972 4.120 0.122 0.000 0.505 111 V C -0.103 175.971 176.094 -0.034 0.000 0.682 111 V CA 0.647 62.916 62.300 -0.052 0.000 2.056 111 V CB -0.409 31.392 31.823 -0.038 0.000 2.484 111 V HN 0.490 nan 8.190 nan 0.000 0.509 112 Q N 3.654 123.439 119.800 -0.025 0.000 2.340 112 Q HA 0.604 5.018 4.340 0.122 0.000 0.249 112 Q C 0.478 176.467 176.000 -0.018 0.000 0.957 112 Q CA 0.661 56.455 55.803 -0.015 0.000 0.882 112 Q CB 1.489 30.227 28.738 0.000 0.000 1.235 112 Q HN 1.194 nan 8.270 nan 0.000 0.439 113 T N 0.224 114.761 114.554 -0.028 0.000 2.874 113 T HA 0.265 4.688 4.350 0.122 0.000 0.281 113 T C 0.258 174.937 174.700 -0.035 0.000 0.994 113 T CA -0.294 61.788 62.100 -0.030 0.000 1.015 113 T CB 0.763 69.608 68.868 -0.038 0.000 1.028 113 T HN 0.579 nan 8.240 nan 0.000 0.523 114 D N 1.769 122.158 120.400 -0.019 0.000 2.212 114 D HA 0.011 4.724 4.640 0.122 0.000 0.197 114 D C -1.789 174.483 176.300 -0.047 0.000 1.004 114 D CA 1.347 55.346 54.000 -0.002 0.000 0.864 114 D CB -1.512 39.301 40.800 0.021 0.000 1.027 114 D HN 0.481 nan 8.370 nan 0.000 0.455 115 P HA 0.190 nan 4.420 nan 0.000 0.274 115 P C -2.542 174.582 177.300 -0.293 0.000 1.291 115 P CA -0.928 62.036 63.100 -0.228 0.000 0.815 115 P CB 1.024 32.652 31.700 -0.120 0.000 0.897 116 P HA -0.129 nan 4.420 nan 0.000 0.259 116 P C 0.507 177.693 177.300 -0.189 0.000 1.155 116 P CA 1.062 64.014 63.100 -0.246 0.000 0.759 116 P CB 0.216 31.764 31.700 -0.255 0.000 0.753 117 S N 0.622 116.262 115.700 -0.101 0.000 2.483 117 S HA 0.078 4.621 4.470 0.122 0.000 0.280 117 S C 0.148 174.726 174.600 -0.036 0.000 1.059 117 S CA -0.245 57.913 58.200 -0.069 0.000 1.359 117 S CB -0.122 63.039 63.200 -0.065 0.000 1.171 117 S HN 0.123 nan 8.310 nan 0.000 0.625 118 V N 4.414 124.313 119.914 -0.025 0.000 2.455 118 V HA 0.419 4.612 4.120 0.122 0.000 0.273 118 V C -2.516 173.589 176.094 0.018 0.000 1.045 118 V CA -1.676 60.621 62.300 -0.003 0.000 0.976 118 V CB 0.580 32.402 31.823 -0.002 0.000 0.993 118 V HN 0.199 nan 8.190 nan 0.000 0.475 119 P HA 0.080 nan 4.420 nan 0.000 0.266 119 P C 1.077 178.432 177.300 0.091 0.000 1.195 119 P CA -0.110 63.014 63.100 0.040 0.000 0.768 119 P CB 0.483 32.202 31.700 0.032 0.000 0.838 120 I N 1.558 122.189 120.570 0.103 0.000 2.264 120 I HA -0.260 3.983 4.170 0.122 0.000 0.248 120 I C 2.397 178.738 176.117 0.372 0.000 1.111 120 I CA 1.397 62.823 61.300 0.211 0.000 1.382 120 I CB -1.686 36.368 38.000 0.091 0.000 1.060 120 I HN 0.477 nan 8.210 nan 0.000 0.418 121 C N 1.687 121.144 119.300 0.261 0.000 2.413 121 C HA -0.215 4.318 4.460 0.122 0.000 0.276 121 C C 2.345 177.507 174.990 0.287 0.000 1.248 121 C CA 1.356 60.591 59.018 0.361 0.000 1.742 121 C CB -1.085 26.773 27.740 0.197 0.000 2.017 121 C HN 0.473 nan 8.230 nan 0.000 0.481 122 D N 0.277 120.782 120.400 0.175 0.000 2.348 122 D HA 0.011 4.724 4.640 0.122 0.000 0.216 122 D C 1.814 178.156 176.300 0.071 0.000 0.970 122 D CA 0.739 54.799 54.000 0.101 0.000 0.889 122 D CB -0.314 40.520 40.800 0.056 0.000 0.912 122 D HN 0.527 nan 8.370 nan 0.000 0.524 123 L N -0.846 120.446 121.223 0.115 0.000 2.558 123 L HA 0.032 4.445 4.340 0.122 0.000 0.225 123 L C -0.148 176.509 176.870 -0.356 0.000 1.128 123 L CA 0.376 55.164 54.840 -0.087 0.000 0.868 123 L CB 0.115 42.130 42.059 -0.073 0.000 1.006 123 L HN -0.026 nan 8.230 nan 0.000 0.454 124 Y N -0.693 119.630 120.300 0.039 0.000 2.628 124 Y HA 0.261 4.884 4.550 0.122 0.000 0.354 124 Y C -1.595 174.244 175.900 -0.101 0.000 1.061 124 Y CA -2.208 55.850 58.100 -0.070 0.000 1.251 124 Y CB 0.433 38.763 38.460 -0.217 0.000 1.098 124 Y HN -0.114 nan 8.280 nan 0.000 0.626 125 P HA -0.199 nan 4.420 nan 0.000 0.221 125 P C 0.439 177.730 177.300 -0.016 0.000 1.145 125 P CA 1.688 64.790 63.100 0.003 0.000 0.795 125 P CB 0.302 31.994 31.700 -0.013 0.000 0.775 126 N N -0.699 117.983 118.700 -0.031 0.000 2.409 126 N HA 0.025 4.839 4.740 0.122 0.000 0.179 126 N C 1.503 176.943 175.510 -0.116 0.000 1.032 126 N CA 1.149 54.165 53.050 -0.056 0.000 0.898 126 N CB -1.046 37.416 38.487 -0.043 0.000 0.971 126 N HN 0.163 nan 8.380 nan 0.000 0.441 127 G N -1.041 107.628 108.800 -0.218 0.000 2.159 127 G HA2 -0.248 3.785 3.960 0.122 0.000 0.256 127 G HA3 -0.248 3.785 3.960 0.122 0.000 0.256 127 G C -0.348 174.193 174.900 -0.600 0.000 0.977 127 G CA 0.339 45.230 45.100 -0.348 0.000 0.652 127 G HN 0.297 nan 8.290 nan 0.000 0.531 128 V N 1.336 120.907 119.914 -0.572 0.000 2.347 128 V HA 0.682 4.875 4.120 0.122 0.000 0.280 128 V C 0.121 175.803 176.094 -0.687 0.000 1.021 128 V CA -0.773 61.259 62.300 -0.447 0.000 0.847 128 V CB 0.841 32.562 31.823 -0.170 0.000 0.990 128 V HN 0.231 nan 8.190 nan 0.000 0.444 129 F N 5.911 125.738 119.950 -0.205 0.000 2.399 129 F HA 0.542 5.141 4.527 0.121 0.000 0.328 129 F C -1.632 174.017 175.800 -0.252 0.000 1.084 129 F CA -2.678 55.061 58.000 -0.435 0.000 1.053 129 F CB 0.866 39.656 39.000 -0.351 0.000 1.209 129 F HN 0.316 nan 8.300 nan 0.000 0.502 130 P HA 0.017 nan 4.420 nan 0.000 0.265 130 P C -0.984 176.322 177.300 0.012 0.000 1.193 130 P CA -0.087 63.008 63.100 -0.008 0.000 0.765 130 P CB 0.663 32.383 31.700 0.035 0.000 0.823 131 K N 1.617 122.018 120.400 0.002 0.000 2.168 131 K HA 0.414 4.807 4.320 0.122 0.000 0.258 131 K C 1.247 177.819 176.600 -0.048 0.000 1.010 131 K CA -0.443 55.832 56.287 -0.020 0.000 0.929 131 K CB 0.428 32.904 32.500 -0.041 0.000 0.998 131 K HN 0.541 nan 8.250 nan 0.000 0.479 132 G N 0.231 108.982 108.800 -0.081 0.000 2.509 132 G HA2 0.021 4.054 3.960 0.122 0.000 0.269 132 G HA3 0.021 4.054 3.960 0.122 0.000 0.269 132 G C -0.839 173.979 174.900 -0.137 0.000 1.416 132 G CA -0.414 44.617 45.100 -0.115 0.000 1.052 132 G HN 0.635 nan 8.290 nan 0.000 0.542 133 Q N -0.104 119.594 119.800 -0.169 0.000 2.289 133 Q HA 0.114 4.527 4.340 0.122 0.000 0.273 133 Q C -0.561 175.326 176.000 -0.189 0.000 1.029 133 Q CA 0.448 56.151 55.803 -0.168 0.000 0.896 133 Q CB 0.286 28.913 28.738 -0.184 0.000 1.182 133 Q HN 0.430 nan 8.270 nan 0.000 0.385 134 E N 3.591 123.686 120.200 -0.175 0.000 2.109 134 E HA 0.300 4.723 4.350 0.122 0.000 0.278 134 E C -1.250 175.223 176.600 -0.213 0.000 0.954 134 E CA -0.596 55.679 56.400 -0.208 0.000 0.779 134 E CB 1.230 30.820 29.700 -0.182 0.000 1.093 134 E HN 0.613 nan 8.360 nan 0.000 0.401 135 C N 2.665 121.803 119.300 -0.270 0.000 2.493 135 C HA 0.300 4.833 4.460 0.122 0.000 0.326 135 C C 0.263 175.047 174.990 -0.344 0.000 1.200 135 C CA -0.775 58.086 59.018 -0.261 0.000 1.739 135 C CB 1.219 28.816 27.740 -0.239 0.000 2.300 135 C HN 0.783 nan 8.230 nan 0.000 0.500 136 E N 0.886 120.934 120.200 -0.254 0.000 2.354 136 E HA 0.203 4.626 4.350 0.122 0.000 0.269 136 E C -1.103 175.355 176.600 -0.237 0.000 1.036 136 E CA -0.234 56.019 56.400 -0.244 0.000 0.876 136 E CB 0.496 30.116 29.700 -0.134 0.000 1.009 136 E HN 0.577 nan 8.360 nan 0.000 0.416 137 Y N 3.995 124.208 120.300 -0.145 0.000 2.597 137 Y HA 0.063 4.681 4.550 0.114 0.000 0.336 137 Y C -1.529 174.323 175.900 -0.079 0.000 1.216 137 Y CA -1.538 56.491 58.100 -0.118 0.000 1.463 137 Y CB 0.010 38.389 38.460 -0.134 0.000 1.303 137 Y HN 0.454 nan 8.280 nan 0.000 0.576 138 P HA 0.070 nan 4.420 nan 0.000 0.271 138 P C -2.413 174.926 177.300 0.065 0.000 1.216 138 P CA -1.087 62.047 63.100 0.057 0.000 0.776 138 P CB 0.593 32.314 31.700 0.036 0.000 0.881 139 P HA 0.103 nan 4.420 nan 0.000 0.288 139 P C -0.019 177.307 177.300 0.042 0.000 1.291 139 P CA 0.105 63.239 63.100 0.055 0.000 0.766 139 P CB 0.240 31.967 31.700 0.045 0.000 1.242 140 T N -4.423 110.155 114.554 0.040 0.000 2.762 140 T HA 0.247 4.670 4.350 0.122 0.000 0.272 140 T C 1.381 176.093 174.700 0.019 0.000 0.982 140 T CA -0.588 61.528 62.100 0.027 0.000 1.013 140 T CB 0.593 69.478 68.868 0.028 0.000 1.309 140 T HN 0.311 nan 8.240 nan 0.000 0.572 141 Q N 0.666 120.474 119.800 0.013 0.000 2.096 141 Q HA -0.182 4.231 4.340 0.122 0.000 0.208 141 Q C 1.509 177.515 176.000 0.010 0.000 0.993 141 Q CA 2.175 57.984 55.803 0.009 0.000 0.862 141 Q CB -0.435 28.307 28.738 0.006 0.000 0.915 141 Q HN 0.853 nan 8.270 nan 0.000 0.416 142 D N -1.386 119.020 120.400 0.011 0.000 2.371 142 D HA 0.006 4.719 4.640 0.122 0.000 0.234 142 D C 1.041 177.350 176.300 0.014 0.000 1.049 142 D CA 0.904 54.909 54.000 0.009 0.000 0.907 142 D CB -0.255 40.549 40.800 0.007 0.000 0.891 142 D HN 0.409 nan 8.370 nan 0.000 0.531 143 G N 0.684 109.495 108.800 0.018 0.000 2.179 143 G HA2 -0.385 3.648 3.960 0.122 0.000 0.260 143 G HA3 -0.385 3.648 3.960 0.122 0.000 0.260 143 G C 0.416 175.337 174.900 0.035 0.000 0.977 143 G CA 0.029 45.142 45.100 0.023 0.000 0.641 143 G HN 0.601 nan 8.290 nan 0.000 0.533 144 R N 1.685 122.209 120.500 0.040 0.000 2.614 144 R HA 0.156 4.570 4.340 0.122 0.000 0.335 144 R C -0.114 176.242 176.300 0.094 0.000 0.859 144 R CA 1.234 57.371 56.100 0.061 0.000 1.123 144 R CB -0.381 29.953 30.300 0.055 0.000 0.887 144 R HN 0.242 nan 8.270 nan 0.000 0.407 145 T N 2.966 117.586 114.554 0.111 0.000 2.882 145 T HA 0.363 4.786 4.350 0.122 0.000 0.287 145 T C 0.281 175.119 174.700 0.230 0.000 1.014 145 T CA -0.062 62.114 62.100 0.127 0.000 1.049 145 T CB 1.531 70.457 68.868 0.096 0.000 1.001 145 T HN 0.645 nan 8.240 nan 0.000 0.525 146 A N 0.934 123.847 122.820 0.154 0.000 3.154 146 A HA 0.634 5.027 4.320 0.122 0.000 0.310 146 A C 1.386 178.857 177.584 -0.188 0.000 1.093 146 A CA -0.283 51.782 52.037 0.046 0.000 1.006 146 A CB -0.470 18.530 19.000 -0.000 0.000 1.084 146 A HN 0.848 nan 8.150 nan 0.000 0.549 147 A N 0.275 123.089 122.820 -0.009 0.000 2.178 147 A HA 0.126 4.520 4.320 0.122 0.000 0.211 147 A C 1.680 179.242 177.584 -0.037 0.000 1.157 147 A CA 0.755 52.767 52.037 -0.041 0.000 0.780 147 A CB -0.639 18.380 19.000 0.032 0.000 0.828 147 A HN 1.042 nan 8.150 nan 0.000 0.476 148 W N 0.750 122.064 121.300 0.023 0.000 2.465 148 W HA -0.092 4.573 4.660 0.009 0.000 0.268 148 W C 1.285 177.821 176.519 0.028 0.000 1.242 148 W CA 0.754 58.111 57.345 0.020 0.000 1.248 148 W CB -0.687 28.782 29.460 0.015 0.000 1.118 148 W HN 0.319 nan 8.180 nan 0.000 0.587 149 R N 0.577 120.604 120.500 -0.789 0.000 2.153 149 R HA -0.017 4.396 4.340 0.122 0.000 0.218 149 R C 2.217 178.359 176.300 -0.264 0.000 1.072 149 R CA 1.610 57.300 56.100 -0.683 0.000 0.990 149 R CB -0.968 28.787 30.300 -0.907 0.000 0.889 149 R HN 0.020 nan 8.270 nan 0.000 0.452 150 T N 0.463 114.894 114.554 -0.205 0.000 2.760 150 T HA -0.195 4.228 4.350 0.122 0.000 0.269 150 T C 1.858 176.521 174.700 -0.062 0.000 1.047 150 T CA 2.183 64.211 62.100 -0.119 0.000 1.139 150 T CB -0.149 68.665 68.868 -0.089 0.000 0.855 150 T HN 0.600 nan 8.240 nan 0.000 0.471 151 T N -3.088 111.451 114.554 -0.025 0.000 3.388 151 T HA 0.352 4.775 4.350 0.122 0.000 0.254 151 T C 1.285 176.014 174.700 0.050 0.000 1.002 151 T CA 0.867 62.975 62.100 0.014 0.000 1.164 151 T CB -0.109 68.775 68.868 0.027 0.000 1.184 151 T HN 0.263 nan 8.240 nan 0.000 0.399 152 S N 2.033 117.792 115.700 0.099 0.000 3.687 152 S HA -0.297 4.246 4.470 0.122 0.000 0.619 152 S C 1.085 175.748 174.600 0.105 0.000 2.483 152 S CA 2.694 60.987 58.200 0.156 0.000 4.088 152 S CB -1.237 62.094 63.200 0.217 0.000 0.326 152 S HN 1.126 nan 8.310 nan 0.000 0.982 153 E N 0.159 120.423 120.200 0.107 0.000 3.383 153 E HA 0.092 4.515 4.350 0.122 0.000 0.256 153 E C 1.731 178.378 176.600 0.078 0.000 1.197 153 E CA 0.748 57.195 56.400 0.078 0.000 1.851 153 E CB -1.067 28.674 29.700 0.068 0.000 2.128 153 E HN 0.810 nan 8.360 nan 0.000 0.951 154 E N 1.628 121.882 120.200 0.091 0.000 2.158 154 E HA -0.016 4.407 4.350 0.122 0.000 0.191 154 E C 1.797 178.454 176.600 0.096 0.000 0.982 154 E CA 0.752 57.203 56.400 0.086 0.000 0.823 154 E CB -0.024 29.727 29.700 0.085 0.000 0.766 154 E HN -0.066 nan 8.360 nan 0.000 0.468 155 K N 1.431 121.900 120.400 0.116 0.000 2.097 155 K HA -0.043 4.350 4.320 0.122 0.000 0.205 155 K C 1.959 178.606 176.600 0.079 0.000 1.050 155 K CA 1.222 57.570 56.287 0.102 0.000 0.938 155 K CB -0.095 32.462 32.500 0.096 0.000 0.718 155 K HN 0.071 nan 8.250 nan 0.000 0.442 156 K N -0.286 120.155 120.400 0.069 0.000 2.211 156 K HA -0.021 4.372 4.320 0.122 0.000 0.203 156 K C 1.781 178.426 176.600 0.075 0.000 1.050 156 K CA 1.079 57.401 56.287 0.059 0.000 0.945 156 K CB 0.015 32.544 32.500 0.047 0.000 0.732 156 K HN 0.140 nan 8.250 nan 0.000 0.451 157 A N 0.970 123.835 122.820 0.075 0.000 1.898 157 A HA -0.030 4.363 4.320 0.122 0.000 0.214 157 A C 2.006 179.643 177.584 0.088 0.000 1.183 157 A CA 0.638 52.719 52.037 0.073 0.000 0.622 157 A CB -0.444 18.593 19.000 0.061 0.000 0.824 157 A HN 0.262 nan 8.150 nan 0.000 0.444 158 L N -0.340 120.942 121.223 0.098 0.000 2.012 158 L HA -0.254 4.160 4.340 0.122 0.000 0.210 158 L C 2.431 179.402 176.870 0.168 0.000 1.073 158 L CA 2.095 57.004 54.840 0.115 0.000 0.748 158 L CB -0.434 41.695 42.059 0.117 0.000 0.891 158 L HN 0.539 nan 8.230 nan 0.000 0.431 159 D N -1.109 119.409 120.400 0.196 0.000 2.084 159 D HA -0.237 4.476 4.640 0.122 0.000 0.194 159 D C 2.212 178.717 176.300 0.341 0.000 0.990 159 D CA 1.080 55.277 54.000 0.329 0.000 0.826 159 D CB 0.087 41.010 40.800 0.204 0.000 0.971 159 D HN 0.070 nan 8.370 nan 0.000 0.453 160 Q N -0.195 119.721 119.800 0.193 0.000 2.234 160 Q HA -0.094 4.319 4.340 0.122 0.000 0.206 160 Q C 2.072 178.122 176.000 0.084 0.000 0.980 160 Q CA 1.251 57.138 55.803 0.140 0.000 0.869 160 Q CB -0.552 28.240 28.738 0.090 0.000 0.912 160 Q HN 0.445 nan 8.270 nan 0.000 0.436 161 A N -0.422 122.439 122.820 0.069 0.000 2.015 161 A HA -0.054 4.339 4.320 0.122 0.000 0.219 161 A C 1.876 179.419 177.584 -0.068 0.000 1.163 161 A CA 1.374 53.419 52.037 0.013 0.000 0.646 161 A CB 0.014 19.030 19.000 0.026 0.000 0.806 161 A HN 0.215 nan 8.150 nan 0.000 0.448 162 S N -0.695 114.924 115.700 -0.133 0.000 2.561 162 S HA 0.172 4.715 4.470 0.122 0.000 0.245 162 S C 1.120 175.232 174.600 -0.813 0.000 1.001 162 S CA 0.059 57.962 58.200 -0.495 0.000 1.002 162 S CB 0.318 63.082 63.200 -0.726 0.000 0.805 162 S HN 0.569 nan 8.310 nan 0.000 0.458 163 E N 2.783 122.811 120.200 -0.287 0.000 2.110 163 E HA -0.179 4.244 4.350 0.122 0.000 0.193 163 E C 1.780 178.329 176.600 -0.085 0.000 0.988 163 E CA 1.344 57.704 56.400 -0.066 0.000 0.804 163 E CB -0.079 29.668 29.700 0.079 0.000 0.745 163 E HN 0.634 nan 8.360 nan 0.000 0.458 164 E N -0.448 119.680 120.200 -0.119 0.000 2.153 164 E HA -0.166 4.257 4.350 0.122 0.000 0.194 164 E C 1.897 178.446 176.600 -0.086 0.000 0.988 164 E CA 1.230 57.593 56.400 -0.062 0.000 0.811 164 E CB -0.105 29.558 29.700 -0.062 0.000 0.746 164 E HN 0.380 nan 8.360 nan 0.000 0.466 165 I N -0.647 119.775 120.570 -0.246 0.000 2.277 165 I HA -0.195 4.048 4.170 0.122 0.000 0.243 165 I C 1.895 178.082 176.117 0.117 0.000 1.094 165 I CA 0.891 62.062 61.300 -0.215 0.000 1.393 165 I CB -0.438 37.282 38.000 -0.467 0.000 1.078 165 I HN 0.283 nan 8.210 nan 0.000 0.417 166 W N 1.057 122.489 121.300 0.220 0.000 2.338 166 W HA -0.241 4.491 4.660 0.120 0.000 0.304 166 W C 2.454 179.095 176.519 0.204 0.000 1.212 166 W CA 0.584 58.066 57.345 0.228 0.000 1.264 166 W CB -0.732 28.790 29.460 0.104 0.000 1.142 166 W HN 0.166 nan 8.180 nan 0.000 0.512 167 N N 0.765 119.675 118.700 0.351 0.000 2.104 167 N HA -0.195 4.618 4.740 0.122 0.000 0.190 167 N C 1.170 176.816 175.510 0.225 0.000 1.024 167 N CA 2.038 55.260 53.050 0.286 0.000 0.853 167 N CB -0.437 38.184 38.487 0.224 0.000 1.008 167 N HN -0.043 nan 8.380 nan 0.000 0.424 168 D N -0.686 119.779 120.400 0.108 0.000 2.117 168 D HA -0.111 4.602 4.640 0.122 0.000 0.198 168 D C 1.702 177.950 176.300 -0.086 0.000 0.982 168 D CA 0.798 54.762 54.000 -0.059 0.000 0.828 168 D CB -0.446 40.257 40.800 -0.162 0.000 0.967 168 D HN 0.320 nan 8.370 nan 0.000 0.464 169 F N 1.187 121.166 119.950 0.049 0.000 2.126 169 F HA -0.126 4.475 4.527 0.123 0.000 0.299 169 F C 2.581 178.379 175.800 -0.003 0.000 1.096 169 F CA 1.121 59.149 58.000 0.047 0.000 1.255 169 F CB -0.016 39.063 39.000 0.131 0.000 0.997 169 F HN -0.158 nan 8.300 nan 0.000 0.479 170 R N -0.099 120.526 120.500 0.209 0.000 2.096 170 R HA -0.189 4.224 4.340 0.122 0.000 0.235 170 R C 2.105 178.352 176.300 -0.089 0.000 1.127 170 R CA 1.534 57.689 56.100 0.091 0.000 0.968 170 R CB -0.463 29.926 30.300 0.148 0.000 0.861 170 R HN 0.380 nan 8.270 nan 0.000 0.440 171 E N 0.739 120.736 120.200 -0.338 0.000 2.106 171 E HA -0.164 4.259 4.350 0.122 0.000 0.192 171 E C 1.845 178.212 176.600 -0.389 0.000 0.984 171 E CA 1.124 57.013 56.400 -0.853 0.000 0.806 171 E CB 0.002 28.842 29.700 -1.434 0.000 0.750 171 E HN 0.365 nan 8.360 nan 0.000 0.458 172 A N 1.010 123.704 122.820 -0.210 0.000 1.968 172 A HA 0.032 4.425 4.320 0.122 0.000 0.217 172 A C 2.347 179.944 177.584 0.020 0.000 1.169 172 A CA 1.415 53.404 52.037 -0.081 0.000 0.638 172 A CB -0.561 18.416 19.000 -0.039 0.000 0.812 172 A HN 0.407 nan 8.150 nan 0.000 0.446 173 A N -0.203 122.633 122.820 0.026 0.000 1.898 173 A HA -0.107 4.286 4.320 0.122 0.000 0.216 173 A C 1.963 179.592 177.584 0.076 0.000 1.181 173 A CA 2.019 54.089 52.037 0.056 0.000 0.620 173 A CB -0.424 18.594 19.000 0.030 0.000 0.819 173 A HN 0.483 nan 8.150 nan 0.000 0.442 174 E N 0.409 120.625 120.200 0.027 0.000 2.110 174 E HA -0.056 4.368 4.350 0.122 0.000 0.193 174 E C 1.980 178.637 176.600 0.096 0.000 0.988 174 E CA 1.508 57.943 56.400 0.059 0.000 0.804 174 E CB -0.461 29.262 29.700 0.039 0.000 0.745 174 E HN 0.462 nan 8.360 nan 0.000 0.458 175 A N 0.410 123.272 122.820 0.069 0.000 1.877 175 A HA -0.226 4.167 4.320 0.122 0.000 0.216 175 A C 2.306 180.004 177.584 0.191 0.000 1.186 175 A CA 1.757 53.854 52.037 0.099 0.000 0.620 175 A CB -1.029 18.001 19.000 0.051 0.000 0.822 175 A HN 0.497 nan 8.150 nan 0.000 0.443 176 H N -0.029 119.121 119.070 0.133 0.000 2.352 176 H HA -0.070 4.560 4.556 0.123 0.000 0.299 176 H C 2.308 177.768 175.328 0.220 0.000 1.097 176 H CA 1.927 58.094 56.048 0.199 0.000 1.311 176 H CB -0.081 29.680 29.762 -0.000 0.000 1.377 176 H HN 0.457 nan 8.280 nan 0.000 0.504 177 R N 0.109 120.778 120.500 0.282 0.000 2.073 177 R HA -0.115 4.298 4.340 0.122 0.000 0.234 177 R C 2.671 179.064 176.300 0.155 0.000 1.134 177 R CA 1.593 57.803 56.100 0.184 0.000 0.952 177 R CB -0.068 30.291 30.300 0.099 0.000 0.850 177 R HN 0.520 nan 8.270 nan 0.000 0.433 178 Q N -0.178 119.711 119.800 0.148 0.000 2.167 178 Q HA -0.091 4.322 4.340 0.122 0.000 0.202 178 Q C 2.170 178.269 176.000 0.164 0.000 0.970 178 Q CA 1.144 57.026 55.803 0.132 0.000 0.855 178 Q CB 0.139 28.942 28.738 0.108 0.000 0.911 178 Q HN 0.170 nan 8.270 nan 0.000 0.438 179 V N 1.934 121.959 119.914 0.185 0.000 2.307 179 V HA -0.274 3.919 4.120 0.122 0.000 0.245 179 V C 2.469 178.673 176.094 0.184 0.000 1.045 179 V CA 2.173 64.587 62.300 0.190 0.000 1.024 179 V CB -0.664 31.222 31.823 0.105 0.000 0.651 179 V HN 0.442 nan 8.190 nan 0.000 0.449 180 R N 0.963 121.602 120.500 0.233 0.000 2.092 180 R HA -0.193 4.220 4.340 0.122 0.000 0.231 180 R C 2.228 178.543 176.300 0.026 0.000 1.119 180 R CA 1.984 58.201 56.100 0.195 0.000 0.970 180 R CB -0.521 29.972 30.300 0.322 0.000 0.864 180 R HN 0.417 nan 8.270 nan 0.000 0.440 181 K N 0.086 120.525 120.400 0.064 0.000 2.097 181 K HA -0.220 4.173 4.320 0.122 0.000 0.206 181 K C 2.032 178.674 176.600 0.070 0.000 1.049 181 K CA 1.428 57.735 56.287 0.034 0.000 0.933 181 K CB -0.307 32.233 32.500 0.067 0.000 0.717 181 K HN 0.238 nan 8.250 nan 0.000 0.442 182 Y N 0.954 121.256 120.300 0.003 0.000 2.163 182 Y HA -0.187 4.436 4.550 0.122 0.000 0.288 182 Y C 1.764 177.564 175.900 -0.166 0.000 1.136 182 Y CA 1.227 59.361 58.100 0.057 0.000 1.147 182 Y CB -0.534 38.028 38.460 0.171 0.000 0.987 182 Y HN -0.164 nan 8.280 nan 0.000 0.509 183 V N 0.926 120.565 119.914 -0.458 0.000 2.332 183 V HA -0.384 3.809 4.120 0.122 0.000 0.248 183 V C 2.461 177.944 176.094 -1.018 0.000 1.055 183 V CA 2.443 64.058 62.300 -1.142 0.000 1.038 183 V CB -0.766 30.747 31.823 -0.515 0.000 0.651 183 V HN 0.455 nan 8.190 nan 0.000 0.450 184 M N 0.718 120.054 119.600 -0.439 0.000 2.446 184 M HA -0.122 4.431 4.480 0.122 0.000 0.263 184 M C 2.287 178.458 176.300 -0.215 0.000 1.066 184 M CA 1.816 56.960 55.300 -0.260 0.000 1.087 184 M CB -0.538 31.957 32.600 -0.175 0.000 1.406 184 M HN 0.595 nan 8.290 nan 0.000 0.459 185 S N 0.276 115.826 115.700 -0.250 0.000 2.436 185 S HA -0.079 4.465 4.470 0.122 0.000 0.228 185 S C 1.535 176.147 174.600 0.020 0.000 1.014 185 S CA 0.393 58.560 58.200 -0.055 0.000 0.950 185 S CB -0.450 62.799 63.200 0.081 0.000 0.784 185 S HN 0.813 nan 8.310 nan 0.000 0.504 186 W N 0.322 121.599 121.300 -0.038 0.000 2.868 186 W HA 0.504 5.237 4.660 0.122 0.000 0.320 186 W C 0.346 176.871 176.519 0.009 0.000 1.076 186 W CA -0.920 56.405 57.345 -0.034 0.000 1.576 186 W CB -0.321 29.072 29.460 -0.112 0.000 1.030 186 W HN 0.116 nan 8.180 nan 0.000 0.558 187 I N 4.315 124.781 120.570 -0.173 0.000 2.662 187 I HA 0.021 4.264 4.170 0.122 0.000 0.285 187 I C -0.258 176.030 176.117 0.285 0.000 1.161 187 I CA 1.121 62.464 61.300 0.072 0.000 1.415 187 I CB 0.383 38.285 38.000 -0.164 0.000 1.385 187 I HN -0.194 nan 8.210 nan 0.000 0.552 188 K N 8.173 128.716 120.400 0.239 0.000 2.532 188 K HA 0.502 4.895 4.320 0.122 0.000 0.265 188 K C -2.691 173.801 176.600 -0.181 0.000 0.948 188 K CA -1.572 54.674 56.287 -0.068 0.000 0.842 188 K CB 1.811 34.292 32.500 -0.032 0.000 1.392 188 K HN 0.288 nan 8.250 nan 0.000 0.436 189 P HA 0.055 nan 4.420 nan 0.000 0.269 189 P C 0.578 177.824 177.300 -0.090 0.000 1.215 189 P CA 0.686 63.645 63.100 -0.236 0.000 0.780 189 P CB 0.639 32.168 31.700 -0.285 0.000 0.898 190 G N 0.744 109.538 108.800 -0.011 0.000 2.284 190 G HA2 -0.197 3.836 3.960 0.122 0.000 0.216 190 G HA3 -0.197 3.836 3.960 0.122 0.000 0.216 190 G C 0.175 175.095 174.900 0.033 0.000 1.009 190 G CA -0.196 44.908 45.100 0.007 0.000 0.625 190 G HN 0.469 nan 8.290 nan 0.000 0.501 191 M N 2.708 122.340 119.600 0.055 0.000 2.250 191 M HA 0.448 5.001 4.480 0.122 0.000 0.344 191 M C 1.283 177.637 176.300 0.089 0.000 1.150 191 M CA 0.317 55.664 55.300 0.079 0.000 1.147 191 M CB 1.047 33.726 32.600 0.131 0.000 1.498 191 M HN 0.444 nan 8.290 nan 0.000 0.461 192 T N -0.432 114.170 114.554 0.079 0.000 2.868 192 T HA 0.207 4.630 4.350 0.122 0.000 0.292 192 T C 1.179 175.946 174.700 0.112 0.000 1.028 192 T CA -0.897 61.256 62.100 0.088 0.000 1.059 192 T CB 0.814 69.725 68.868 0.071 0.000 0.991 192 T HN 0.570 nan 8.240 nan 0.000 0.531 193 M N 0.888 120.565 119.600 0.130 0.000 2.296 193 M HA 0.078 4.631 4.480 0.122 0.000 0.265 193 M C 2.120 178.486 176.300 0.111 0.000 1.064 193 M CA 1.095 56.485 55.300 0.149 0.000 1.109 193 M CB -1.438 31.294 32.600 0.220 0.000 1.396 193 M HN 0.683 nan 8.290 nan 0.000 0.430 194 I N -0.142 120.484 120.570 0.092 0.000 2.252 194 I HA -0.258 3.985 4.170 0.122 0.000 0.245 194 I C 2.167 178.326 176.117 0.069 0.000 1.102 194 I CA 1.116 62.459 61.300 0.072 0.000 1.385 194 I CB -0.302 37.738 38.000 0.066 0.000 1.064 194 I HN 0.351 nan 8.210 nan 0.000 0.414 195 E N 0.916 121.154 120.200 0.064 0.000 2.110 195 E HA -0.205 4.218 4.350 0.122 0.000 0.193 195 E C 2.252 178.881 176.600 0.050 0.000 0.988 195 E CA 1.239 57.658 56.400 0.033 0.000 0.804 195 E CB -0.031 29.681 29.700 0.020 0.000 0.745 195 E HN 0.489 nan 8.360 nan 0.000 0.458 196 I N 0.427 121.080 120.570 0.139 0.000 2.202 196 I HA -0.303 3.940 4.170 0.122 0.000 0.242 196 I C 2.367 178.627 176.117 0.238 0.000 1.091 196 I CA 0.710 62.177 61.300 0.278 0.000 1.368 196 I CB -0.237 37.925 38.000 0.269 0.000 1.058 196 I HN 0.249 nan 8.210 nan 0.000 0.410 197 C N 0.586 119.971 119.300 0.142 0.000 2.440 197 C HA -0.105 4.428 4.460 0.122 0.000 0.278 197 C C 2.656 177.716 174.990 0.117 0.000 1.295 197 C CA 0.660 59.746 59.018 0.114 0.000 1.738 197 C CB -1.019 26.766 27.740 0.074 0.000 1.987 197 C HN 0.484 nan 8.230 nan 0.000 0.492 198 E N 0.662 120.918 120.200 0.094 0.000 2.106 198 E HA -0.202 4.221 4.350 0.122 0.000 0.192 198 E C 2.199 178.826 176.600 0.044 0.000 0.984 198 E CA 0.820 57.266 56.400 0.076 0.000 0.806 198 E CB -0.177 29.555 29.700 0.053 0.000 0.750 198 E HN 0.576 nan 8.360 nan 0.000 0.458 199 K N 1.061 121.461 120.400 0.001 0.000 2.057 199 K HA -0.118 4.275 4.320 0.122 0.000 0.206 199 K C 2.273 178.945 176.600 0.120 0.000 1.050 199 K CA 0.620 56.863 56.287 -0.074 0.000 0.935 199 K CB -0.045 32.159 32.500 -0.493 0.000 0.715 199 K HN 0.096 nan 8.250 nan 0.000 0.439 200 L N 1.204 122.555 121.223 0.214 0.000 2.005 200 L HA -0.189 4.224 4.340 0.122 0.000 0.207 200 L C 1.939 178.833 176.870 0.040 0.000 1.072 200 L CA 1.640 56.578 54.840 0.163 0.000 0.744 200 L CB -0.155 41.921 42.059 0.029 0.000 0.895 200 L HN 0.221 nan 8.230 nan 0.000 0.433 201 E N -0.234 119.995 120.200 0.050 0.000 2.110 201 E HA -0.235 4.188 4.350 0.122 0.000 0.193 201 E C 1.741 178.353 176.600 0.020 0.000 0.988 201 E CA 1.305 57.731 56.400 0.044 0.000 0.804 201 E CB -0.087 29.690 29.700 0.129 0.000 0.745 201 E HN 0.548 nan 8.360 nan 0.000 0.458 202 D N 0.217 120.639 120.400 0.037 0.000 2.123 202 D HA -0.170 4.543 4.640 0.122 0.000 0.196 202 D C 1.990 178.305 176.300 0.024 0.000 0.992 202 D CA 0.822 54.833 54.000 0.019 0.000 0.833 202 D CB -0.541 40.271 40.800 0.021 0.000 0.954 202 D HN 0.210 nan 8.370 nan 0.000 0.455 203 C N -0.091 119.253 119.300 0.074 0.000 2.466 203 C HA -0.047 4.486 4.460 0.122 0.000 0.278 203 C C 2.990 178.000 174.990 0.033 0.000 1.288 203 C CA 1.299 60.359 59.018 0.070 0.000 1.722 203 C CB -0.941 26.926 27.740 0.212 0.000 2.017 203 C HN 0.250 nan 8.230 nan 0.000 0.488 204 S N 0.026 115.740 115.700 0.022 0.000 2.359 204 S HA -0.185 4.358 4.470 0.122 0.000 0.224 204 S C 2.135 176.732 174.600 -0.006 0.000 1.035 204 S CA 1.544 59.752 58.200 0.014 0.000 1.018 204 S CB -0.437 62.763 63.200 -0.001 0.000 0.876 204 S HN 0.725 nan 8.310 nan 0.000 0.448 205 R N 0.550 121.031 120.500 -0.032 0.000 2.105 205 R HA -0.050 4.364 4.340 0.122 0.000 0.239 205 R C 2.514 178.787 176.300 -0.046 0.000 1.135 205 R CA 1.467 57.530 56.100 -0.060 0.000 0.967 205 R CB -0.235 30.016 30.300 -0.082 0.000 0.861 205 R HN 0.429 nan 8.270 nan 0.000 0.442 206 K N 0.457 120.839 120.400 -0.031 0.000 2.062 206 K HA -0.027 4.366 4.320 0.122 0.000 0.205 206 K C 2.113 178.701 176.600 -0.019 0.000 1.051 206 K CA 0.970 57.241 56.287 -0.027 0.000 0.941 206 K CB -0.005 32.478 32.500 -0.028 0.000 0.719 206 K HN 0.150 nan 8.250 nan 0.000 0.440 207 L N 0.316 121.533 121.223 -0.009 0.000 2.217 207 L HA -0.084 4.329 4.340 0.122 0.000 0.211 207 L C 2.194 179.058 176.870 -0.010 0.000 1.107 207 L CA 0.468 55.311 54.840 0.005 0.000 0.783 207 L CB -0.194 41.881 42.059 0.028 0.000 0.919 207 L HN 0.127 nan 8.230 nan 0.000 0.442 208 I N 0.201 120.753 120.570 -0.030 0.000 3.428 208 I HA -0.073 4.170 4.170 0.122 0.000 0.286 208 I C 1.112 177.180 176.117 -0.083 0.000 1.287 208 I CA 0.381 61.637 61.300 -0.073 0.000 1.396 208 I CB -0.321 37.624 38.000 -0.092 0.000 1.062 208 I HN 0.130 nan 8.210 nan 0.000 0.471 209 K N 2.182 122.549 120.400 -0.054 0.000 3.393 209 K HA -0.257 4.136 4.320 0.122 0.000 0.272 209 K C 0.192 176.752 176.600 -0.066 0.000 1.004 209 K CA 0.516 56.775 56.287 -0.046 0.000 0.764 209 K CB -1.211 31.273 32.500 -0.027 0.000 1.373 209 K HN 0.550 nan 8.250 nan 0.000 0.458 210 E N 1.067 121.220 120.200 -0.078 0.000 2.708 210 E HA -0.152 4.271 4.350 0.122 0.000 0.260 210 E C -0.295 176.264 176.600 -0.068 0.000 0.937 210 E CA 0.448 56.794 56.400 -0.090 0.000 0.953 210 E CB 0.332 29.974 29.700 -0.096 0.000 0.915 210 E HN 0.368 nan 8.360 nan 0.000 0.487 211 N N 3.576 122.240 118.700 -0.061 0.000 2.732 211 N HA 0.147 4.960 4.740 0.122 0.000 0.235 211 N C 0.018 175.517 175.510 -0.018 0.000 1.466 211 N CA 0.660 53.687 53.050 -0.038 0.000 0.751 211 N CB 0.404 38.874 38.487 -0.028 0.000 1.317 211 N HN 0.805 nan 8.380 nan 0.000 0.525 212 G N 1.848 110.630 108.800 -0.029 0.000 2.622 212 G HA2 -0.324 3.709 3.960 0.122 0.000 0.307 212 G HA3 -0.324 3.709 3.960 0.122 0.000 0.307 212 G C 0.717 175.650 174.900 0.055 0.000 1.226 212 G CA 0.546 45.633 45.100 -0.021 0.000 0.997 212 G HN 0.406 nan 8.290 nan 0.000 0.551 213 L N 1.091 122.361 121.223 0.078 0.000 2.591 213 L HA 0.196 4.609 4.340 0.122 0.000 0.228 213 L C 2.280 179.370 176.870 0.368 0.000 1.133 213 L CA 0.822 55.785 54.840 0.205 0.000 0.880 213 L CB -0.281 41.797 42.059 0.031 0.000 1.033 213 L HN 0.504 nan 8.230 nan 0.000 0.450 214 N N 0.176 118.998 118.700 0.204 0.000 2.416 214 N HA 0.167 4.980 4.740 0.122 0.000 0.177 214 N C 0.293 175.846 175.510 0.073 0.000 1.036 214 N CA 0.411 53.565 53.050 0.172 0.000 0.901 214 N CB 0.411 38.943 38.487 0.075 0.000 0.976 214 N HN 0.243 nan 8.380 nan 0.000 0.444 215 A N -0.424 122.370 122.820 -0.043 0.000 2.555 215 A HA 0.738 5.131 4.320 0.122 0.000 0.297 215 A C -0.346 177.021 177.584 -0.361 0.000 1.060 215 A CA -0.163 51.676 52.037 -0.331 0.000 0.710 215 A CB 0.907 19.796 19.000 -0.185 0.000 1.282 215 A HN 0.200 nan 8.150 nan 0.000 0.399 216 G N -0.165 108.273 108.800 -0.603 0.000 2.367 216 G HA2 0.483 4.517 3.960 0.122 0.000 0.272 216 G HA3 0.483 4.517 3.960 0.122 0.000 0.272 216 G C -1.522 173.312 174.900 -0.110 0.000 1.271 216 G CA -0.643 44.311 45.100 -0.243 0.000 0.893 216 G HN 1.095 nan 8.290 nan 0.000 0.485 217 L N 1.371 122.608 121.223 0.023 0.000 2.281 217 L HA 0.507 4.920 4.340 0.122 0.000 0.285 217 L C 1.746 178.803 176.870 0.311 0.000 1.074 217 L CA -0.076 54.828 54.840 0.106 0.000 0.817 217 L CB 1.368 43.415 42.059 -0.021 0.000 1.168 217 L HN 0.820 nan 8.230 nan 0.000 0.434 218 A N 4.865 127.830 122.820 0.242 0.000 2.014 218 A HA 0.115 4.508 4.320 0.122 0.000 0.218 218 A C 0.487 178.305 177.584 0.389 0.000 1.163 218 A CA 1.035 53.248 52.037 0.293 0.000 0.652 218 A CB -0.124 19.018 19.000 0.236 0.000 0.808 218 A HN 0.725 nan 8.150 nan 0.000 0.449 219 F N -5.555 114.608 119.950 0.356 0.000 2.770 219 F HA 0.637 5.236 4.527 0.121 0.000 0.313 219 F C -3.492 172.402 175.800 0.157 0.000 1.154 219 F CA -2.915 55.202 58.000 0.194 0.000 0.923 219 F CB 0.195 39.223 39.000 0.048 0.000 1.301 219 F HN -0.317 nan 8.300 nan 0.000 0.449 220 P HA 0.117 nan 4.420 nan 0.000 0.267 220 P C -0.517 176.779 177.300 -0.007 0.000 1.200 220 P CA 0.067 62.831 63.100 -0.561 0.000 0.772 220 P CB 0.537 31.539 31.700 -1.164 0.000 0.855 221 T N 2.457 117.027 114.554 0.026 0.000 2.743 221 T HA 0.309 4.732 4.350 0.122 0.000 0.290 221 T C 0.871 175.650 174.700 0.132 0.000 0.908 221 T CA -0.114 62.081 62.100 0.159 0.000 1.092 221 T CB -0.276 68.661 68.868 0.116 0.000 0.882 221 T HN 0.474 nan 8.240 nan 0.000 0.531 222 G N 1.136 110.086 108.800 0.251 0.000 2.432 222 G HA2 0.403 4.436 3.960 0.122 0.000 0.257 222 G HA3 0.403 4.436 3.960 0.122 0.000 0.257 222 G C 0.618 175.583 174.900 0.109 0.000 1.238 222 G CA -0.744 44.480 45.100 0.206 0.000 0.838 222 G HN 0.992 nan 8.290 nan 0.000 0.547 223 C N 0.169 119.533 119.300 0.107 0.000 3.254 223 C HA 0.506 5.039 4.460 0.122 0.000 0.264 223 C C 0.526 175.649 174.990 0.222 0.000 2.396 223 C CA -1.177 57.903 59.018 0.102 0.000 1.468 223 C CB -1.185 26.616 27.740 0.100 0.000 2.871 223 C HN 0.544 nan 8.230 nan 0.000 0.480 224 S N 1.774 117.592 115.700 0.197 0.000 2.558 224 S HA 0.382 4.925 4.470 0.122 0.000 0.293 224 S C -0.067 174.529 174.600 -0.008 0.000 1.292 224 S CA 0.423 58.710 58.200 0.145 0.000 1.063 224 S CB 0.352 63.578 63.200 0.044 0.000 0.831 224 S HN 0.652 nan 8.310 nan 0.000 0.499 225 L N 3.581 124.745 121.223 -0.097 0.000 2.329 225 L HA 0.442 4.855 4.340 0.122 0.000 0.279 225 L C 0.894 177.689 176.870 -0.124 0.000 1.014 225 L CA -0.908 53.864 54.840 -0.113 0.000 0.814 225 L CB 0.876 42.864 42.059 -0.117 0.000 1.257 225 L HN 0.674 nan 8.230 nan 0.000 0.424 226 N N 2.373 121.014 118.700 -0.098 0.000 1.414 226 N HA -0.351 4.462 4.740 0.122 0.000 0.142 226 N C 0.998 176.443 175.510 -0.109 0.000 0.587 226 N CA 2.175 55.190 53.050 -0.058 0.000 1.068 226 N CB -0.960 37.509 38.487 -0.030 0.000 1.317 226 N HN 0.954 nan 8.380 nan 0.000 0.463 227 N N 1.887 120.492 118.700 -0.158 0.000 2.453 227 N HA -0.054 4.759 4.740 0.122 0.000 0.183 227 N C 0.208 175.607 175.510 -0.185 0.000 1.041 227 N CA 0.883 53.823 53.050 -0.183 0.000 0.900 227 N CB -0.569 37.805 38.487 -0.188 0.000 0.961 227 N HN 0.457 nan 8.380 nan 0.000 0.443 228 c N 1.153 119.646 118.600 -0.178 0.000 2.482 228 c HA 0.581 5.224 4.570 0.122 0.000 0.378 228 c C 1.730 175.724 174.090 -0.159 0.000 1.284 228 c CA -0.513 55.702 56.329 -0.190 0.000 1.826 228 c CB 0.119 42.515 42.510 -0.189 0.000 2.473 228 c HN 0.524 nan 8.230 nan 0.000 0.562 229 A N 2.683 125.383 122.820 -0.200 0.000 2.063 229 A HA 0.662 5.055 4.320 0.122 0.000 0.211 229 A C 0.884 178.395 177.584 -0.122 0.000 1.177 229 A CA 0.967 52.910 52.037 -0.157 0.000 0.759 229 A CB 0.062 18.880 19.000 -0.303 0.000 0.857 229 A HN 1.204 nan 8.150 nan 0.000 0.468 230 A N -2.946 119.734 122.820 -0.232 0.000 2.601 230 A HA 0.577 4.970 4.320 0.122 0.000 0.291 230 A C 0.010 177.467 177.584 -0.211 0.000 1.075 230 A CA 0.077 51.980 52.037 -0.224 0.000 0.671 230 A CB -0.237 18.492 19.000 -0.452 0.000 1.277 230 A HN 0.716 nan 8.150 nan 0.000 0.417 231 H N -2.120 116.786 119.070 -0.273 0.000 2.936 231 H HA -0.225 4.404 4.556 0.122 0.000 0.276 231 H C -0.702 174.275 175.328 -0.585 0.000 1.216 231 H CA 1.373 57.014 56.048 -0.678 0.000 1.132 231 H CB -1.444 27.958 29.762 -0.600 0.000 1.303 231 H HN 0.801 nan 8.280 nan 0.000 0.370 232 Y N 0.737 120.944 120.300 -0.155 0.000 2.341 232 Y HA 0.524 5.147 4.550 0.122 0.000 0.338 232 Y C -0.477 175.494 175.900 0.118 0.000 0.965 232 Y CA -0.360 57.721 58.100 -0.033 0.000 1.108 232 Y CB 2.081 40.516 38.460 -0.041 0.000 1.180 232 Y HN 0.133 nan 8.280 nan 0.000 0.458 233 T N 8.712 122.823 114.554 -0.739 0.000 2.956 233 T HA 0.426 4.849 4.350 0.122 0.000 0.312 233 T C -3.104 171.118 174.700 -0.796 0.000 1.151 233 T CA -1.939 59.753 62.100 -0.680 0.000 1.024 233 T CB 1.548 70.260 68.868 -0.260 0.000 1.140 233 T HN 0.532 nan 8.240 nan 0.000 0.473 234 P HA 0.229 nan 4.420 nan 0.000 0.269 234 P C -0.689 176.559 177.300 -0.085 0.000 1.209 234 P CA -0.325 62.644 63.100 -0.219 0.000 0.776 234 P CB 0.651 32.332 31.700 -0.033 0.000 0.876 235 N N 0.065 118.772 118.700 0.012 0.000 2.502 235 N HA 0.383 5.196 4.740 0.122 0.000 0.280 235 N C -0.125 175.428 175.510 0.072 0.000 1.223 235 N CA -0.569 52.514 53.050 0.055 0.000 0.966 235 N CB 0.821 39.363 38.487 0.093 0.000 1.203 235 N HN 0.431 nan 8.380 nan 0.000 0.565 236 A N -0.538 122.335 122.820 0.089 0.000 2.565 236 A HA 0.399 4.792 4.320 0.122 0.000 0.237 236 A C 1.311 178.937 177.584 0.069 0.000 1.053 236 A CA 0.931 53.017 52.037 0.082 0.000 0.755 236 A CB -0.822 18.232 19.000 0.091 0.000 0.980 236 A HN 0.952 nan 8.150 nan 0.000 0.506 237 G N 1.212 110.050 108.800 0.063 0.000 2.225 237 G HA2 -0.228 3.805 3.960 0.122 0.000 0.254 237 G HA3 -0.228 3.805 3.960 0.122 0.000 0.254 237 G C 0.203 175.141 174.900 0.064 0.000 0.988 237 G CA 0.427 45.561 45.100 0.056 0.000 0.625 237 G HN 1.049 nan 8.290 nan 0.000 0.527 238 D N 1.729 122.176 120.400 0.078 0.000 2.412 238 D HA 0.340 5.054 4.640 0.122 0.000 0.257 238 D C 1.840 178.192 176.300 0.088 0.000 1.217 238 D CA 0.970 55.028 54.000 0.097 0.000 0.897 238 D CB 0.730 41.611 40.800 0.134 0.000 1.132 238 D HN 0.405 nan 8.370 nan 0.000 0.493 239 T N -0.173 114.426 114.554 0.075 0.000 3.122 239 T HA 0.056 4.479 4.350 0.122 0.000 0.250 239 T C 0.806 175.548 174.700 0.069 0.000 1.067 239 T CA -0.435 61.703 62.100 0.064 0.000 0.966 239 T CB -0.214 68.683 68.868 0.049 0.000 1.002 239 T HN 0.200 nan 8.240 nan 0.000 0.542 240 T N 2.739 117.346 114.554 0.087 0.000 2.934 240 T HA 0.318 4.741 4.350 0.122 0.000 0.306 240 T C -0.067 174.686 174.700 0.088 0.000 1.042 240 T CA -0.097 62.052 62.100 0.083 0.000 1.145 240 T CB 0.725 69.653 68.868 0.101 0.000 0.982 240 T HN 0.161 nan 8.240 nan 0.000 0.544 241 V N 4.564 124.522 119.914 0.072 0.000 2.495 241 V HA 0.336 4.529 4.120 0.122 0.000 0.298 241 V C 0.017 176.161 176.094 0.083 0.000 1.031 241 V CA -1.053 61.291 62.300 0.075 0.000 0.871 241 V CB 1.822 33.679 31.823 0.058 0.000 0.988 241 V HN 0.704 nan 8.190 nan 0.000 0.432 242 L N 5.595 126.878 121.223 0.101 0.000 2.462 242 L HA 0.267 4.680 4.340 0.122 0.000 0.272 242 L C 0.177 177.112 176.870 0.108 0.000 1.166 242 L CA 0.858 55.774 54.840 0.126 0.000 0.880 242 L CB 0.351 42.512 42.059 0.171 0.000 1.142 242 L HN 0.633 nan 8.230 nan 0.000 0.473 243 Q N 3.358 123.238 119.800 0.134 0.000 2.241 243 Q HA 0.070 4.484 4.340 0.122 0.000 0.262 243 Q C 0.247 176.373 176.000 0.211 0.000 1.014 243 Q CA -0.486 55.401 55.803 0.140 0.000 0.885 243 Q CB 0.917 29.735 28.738 0.133 0.000 1.311 243 Q HN 0.739 nan 8.270 nan 0.000 0.461 244 Y N 1.623 121.972 120.300 0.082 0.000 2.207 244 Y HA -0.203 4.421 4.550 0.122 0.000 0.287 244 Y C 0.867 176.943 175.900 0.292 0.000 1.156 244 Y CA 2.079 60.263 58.100 0.139 0.000 1.182 244 Y CB 0.406 38.901 38.460 0.060 0.000 0.979 244 Y HN 0.572 nan 8.280 nan 0.000 0.521 245 D N 0.321 120.804 120.400 0.138 0.000 2.328 245 D HA -0.005 4.708 4.640 0.122 0.000 0.226 245 D C -0.358 176.054 176.300 0.186 0.000 1.066 245 D CA 0.302 54.371 54.000 0.116 0.000 0.861 245 D CB -0.143 40.772 40.800 0.192 0.000 0.912 245 D HN 0.365 nan 8.370 nan 0.000 0.521 246 D N 0.744 121.225 120.400 0.134 0.000 2.341 246 D HA 0.198 4.911 4.640 0.122 0.000 0.245 246 D C 0.127 176.331 176.300 -0.160 0.000 1.106 246 D CA -0.139 53.886 54.000 0.042 0.000 0.905 246 D CB 1.793 42.646 40.800 0.089 0.000 1.202 246 D HN 0.045 nan 8.370 nan 0.000 0.426 247 I N 1.988 122.383 120.570 -0.291 0.000 2.405 247 I HA 0.209 4.452 4.170 0.122 0.000 0.280 247 I C -1.171 174.779 176.117 -0.278 0.000 1.027 247 I CA -0.533 60.487 61.300 -0.467 0.000 1.161 247 I CB 0.528 38.072 38.000 -0.760 0.000 1.300 247 I HN 0.275 nan 8.210 nan 0.000 0.463 248 C N 7.575 126.721 119.300 -0.258 0.000 2.303 248 C HA 0.547 5.080 4.460 0.122 0.000 0.326 248 C C -0.144 174.682 174.990 -0.274 0.000 1.285 248 C CA -0.568 58.335 59.018 -0.192 0.000 1.675 248 C CB 0.207 27.878 27.740 -0.114 0.000 2.289 248 C HN 0.704 nan 8.230 nan 0.000 0.512 249 K N 6.193 126.453 120.400 -0.234 0.000 2.264 249 K HA 0.496 4.889 4.320 0.122 0.000 0.277 249 K C -0.250 176.172 176.600 -0.296 0.000 1.067 249 K CA -0.105 55.992 56.287 -0.317 0.000 0.900 249 K CB 0.305 32.677 32.500 -0.213 0.000 1.124 249 K HN 0.560 nan 8.250 nan 0.000 0.469 250 I N 3.030 123.275 120.570 -0.542 0.000 2.301 250 I HA 0.134 4.377 4.170 0.122 0.000 0.292 250 I C -0.305 175.662 176.117 -0.250 0.000 1.046 250 I CA -0.282 60.752 61.300 -0.445 0.000 1.282 250 I CB 0.742 38.255 38.000 -0.812 0.000 1.409 250 I HN 0.527 nan 8.210 nan 0.000 0.484 251 D N 8.727 129.171 120.400 0.074 0.000 2.473 251 D HA 0.451 5.164 4.640 0.122 0.000 0.253 251 D C -1.082 175.536 176.300 0.531 0.000 1.233 251 D CA -0.233 53.914 54.000 0.244 0.000 0.908 251 D CB 0.943 41.856 40.800 0.189 0.000 1.170 251 D HN 0.258 nan 8.370 nan 0.000 0.558 252 F N 0.849 121.008 119.950 0.348 0.000 2.613 252 F HA 0.917 5.517 4.527 0.123 0.000 0.314 252 F C -0.277 175.451 175.800 -0.121 0.000 1.075 252 F CA -1.012 57.047 58.000 0.098 0.000 0.945 252 F CB 1.660 40.670 39.000 0.018 0.000 1.310 252 F HN 0.229 nan 8.300 nan 0.000 0.467 253 G N 0.012 108.313 108.800 -0.832 0.000 2.563 253 G HA2 0.633 4.666 3.960 0.122 0.000 0.302 253 G HA3 0.633 4.666 3.960 0.122 0.000 0.302 253 G C -1.587 173.226 174.900 -0.145 0.000 1.301 253 G CA -0.739 43.974 45.100 -0.645 0.000 0.965 253 G HN 1.018 nan 8.290 nan 0.000 0.480 254 T N -1.705 112.880 114.554 0.053 0.000 2.916 254 T HA 0.812 5.235 4.350 0.122 0.000 0.292 254 T C -0.662 174.109 174.700 0.119 0.000 1.055 254 T CA -0.838 61.317 62.100 0.091 0.000 1.009 254 T CB 2.033 70.967 68.868 0.110 0.000 1.118 254 T HN 1.389 nan 8.240 nan 0.000 0.497 255 H N -0.623 118.437 119.070 -0.016 0.000 3.064 255 H HA 0.723 5.352 4.556 0.121 0.000 0.352 255 H C -2.008 173.252 175.328 -0.114 0.000 1.260 255 H CA -1.337 54.661 56.048 -0.083 0.000 1.160 255 H CB 1.077 30.792 29.762 -0.078 0.000 1.879 255 H HN 0.626 nan 8.280 nan 0.000 0.544 256 I N 2.251 122.728 120.570 -0.156 0.000 2.478 256 I HA 0.242 4.486 4.170 0.122 0.000 0.287 256 I C 0.215 176.288 176.117 -0.072 0.000 1.042 256 I CA -0.445 60.750 61.300 -0.174 0.000 1.067 256 I CB 1.285 39.163 38.000 -0.203 0.000 1.233 256 I HN 1.015 nan 8.210 nan 0.000 0.431 257 S N 4.342 120.065 115.700 0.038 0.000 3.533 257 S HA -0.221 4.322 4.470 0.122 0.000 0.347 257 S C 1.308 175.728 174.600 -0.299 0.000 1.101 257 S CA 1.203 59.419 58.200 0.027 0.000 1.009 257 S CB -1.200 61.985 63.200 -0.025 0.000 0.916 257 S HN 1.448 nan 8.310 nan 0.000 0.496 258 G N -0.108 108.384 108.800 -0.513 0.000 2.179 258 G HA2 -0.318 3.715 3.960 0.122 0.000 0.260 258 G HA3 -0.318 3.715 3.960 0.122 0.000 0.260 258 G C -0.114 174.371 174.900 -0.691 0.000 0.977 258 G CA 0.195 44.428 45.100 -1.446 0.000 0.641 258 G HN 0.544 nan 8.290 nan 0.000 0.533 259 R N 0.528 120.715 120.500 -0.522 0.000 2.220 259 R HA 0.474 4.887 4.340 0.122 0.000 0.340 259 R C 0.645 176.668 176.300 -0.463 0.000 1.076 259 R CA -0.535 55.051 56.100 -0.858 0.000 0.920 259 R CB -0.080 29.378 30.300 -1.404 0.000 1.062 259 R HN 0.436 nan 8.270 nan 0.000 0.469 260 I N 4.001 124.519 120.570 -0.086 0.000 2.395 260 I HA 0.205 4.448 4.170 0.122 0.000 0.289 260 I C 0.466 176.785 176.117 0.337 0.000 1.023 260 I CA -0.394 61.013 61.300 0.179 0.000 1.350 260 I CB 0.980 39.110 38.000 0.217 0.000 1.409 260 I HN 0.184 nan 8.210 nan 0.000 0.507 261 I N 5.445 126.165 120.570 0.250 0.000 2.328 261 I HA 0.208 4.452 4.170 0.122 0.000 0.287 261 I C -0.442 175.777 176.117 0.170 0.000 1.012 261 I CA -0.150 61.260 61.300 0.183 0.000 1.195 261 I CB 1.151 39.206 38.000 0.091 0.000 1.350 261 I HN 0.504 nan 8.210 nan 0.000 0.464 262 D N 6.362 126.875 120.400 0.189 0.000 2.441 262 D HA 0.321 5.035 4.640 0.122 0.000 0.231 262 D C -1.206 175.131 176.300 0.062 0.000 1.073 262 D CA 0.001 54.180 54.000 0.298 0.000 0.850 262 D CB 1.211 42.187 40.800 0.293 0.000 1.062 262 D HN 0.516 nan 8.370 nan 0.000 0.524 263 C N 3.584 122.855 119.300 -0.047 0.000 2.783 263 C HA 0.964 5.497 4.460 0.122 0.000 0.312 263 C C -1.253 173.774 174.990 0.062 0.000 1.182 263 C CA -0.063 58.855 59.018 -0.167 0.000 1.432 263 C CB 0.424 27.739 27.740 -0.709 0.000 1.933 263 C HN 0.756 nan 8.230 nan 0.000 0.473 264 A N 3.712 126.586 122.820 0.089 0.000 2.606 264 A HA 0.978 5.371 4.320 0.122 0.000 0.293 264 A C -1.231 176.244 177.584 -0.181 0.000 1.082 264 A CA -0.440 51.612 52.037 0.025 0.000 0.685 264 A CB 1.101 20.029 19.000 -0.119 0.000 1.284 264 A HN 1.703 nan 8.150 nan 0.000 0.408 265 F N -1.371 118.290 119.950 -0.482 0.000 2.664 265 F HA 0.870 5.470 4.527 0.122 0.000 0.317 265 F C -0.390 174.925 175.800 -0.808 0.000 1.108 265 F CA -0.798 56.636 58.000 -0.944 0.000 0.957 265 F CB 1.398 39.908 39.000 -0.816 0.000 1.365 265 F HN 0.388 nan 8.300 nan 0.000 0.475 266 T N 1.792 115.811 114.554 -0.892 0.000 2.824 266 T HA 0.615 5.038 4.350 0.122 0.000 0.280 266 T C -0.882 173.666 174.700 -0.253 0.000 0.995 266 T CA -0.587 61.152 62.100 -0.602 0.000 1.009 266 T CB 1.729 70.235 68.868 -0.603 0.000 0.955 266 T HN 0.559 nan 8.240 nan 0.000 0.452 267 V N 4.073 123.799 119.914 -0.313 0.000 2.435 267 V HA 0.759 4.953 4.120 0.122 0.000 0.290 267 V C 0.424 176.226 176.094 -0.487 0.000 1.030 267 V CA -0.511 61.606 62.300 -0.305 0.000 0.881 267 V CB 1.608 33.258 31.823 -0.289 0.000 0.983 267 V HN 1.167 nan 8.190 nan 0.000 0.445 268 T N 0.761 114.959 114.554 -0.593 0.000 2.864 268 T HA 0.671 5.094 4.350 0.122 0.000 0.299 268 T C -0.270 173.939 174.700 -0.818 0.000 1.166 268 T CA -0.408 61.322 62.100 -0.617 0.000 1.007 268 T CB 1.792 70.505 68.868 -0.258 0.000 1.219 268 T HN 0.203 nan 8.240 nan 0.000 0.506 269 F N -0.621 119.262 119.950 -0.113 0.000 2.819 269 F HA 0.435 5.035 4.527 0.122 0.000 0.325 269 F C 0.987 176.644 175.800 -0.239 0.000 1.041 269 F CA -0.794 57.134 58.000 -0.120 0.000 1.184 269 F CB 0.642 39.585 39.000 -0.095 0.000 1.019 269 F HN 0.439 nan 8.300 nan 0.000 0.590 270 N N 3.336 121.878 118.700 -0.264 0.000 2.422 270 N HA 0.189 5.002 4.740 0.122 0.000 0.266 270 N C -1.897 173.579 175.510 -0.057 0.000 1.007 270 N CA -2.137 50.768 53.050 -0.241 0.000 0.941 270 N CB 1.609 39.857 38.487 -0.399 0.000 1.115 270 N HN -0.107 nan 8.380 nan 0.000 0.492 271 P HA -0.141 nan 4.420 nan 0.000 0.231 271 P C 0.767 178.028 177.300 -0.065 0.000 1.158 271 P CA 0.894 63.992 63.100 -0.003 0.000 0.763 271 P CB 0.179 31.897 31.700 0.029 0.000 0.805 272 K N -0.315 119.973 120.400 -0.186 0.000 2.360 272 K HA -0.154 4.239 4.320 0.122 0.000 0.201 272 K C 1.124 177.526 176.600 -0.329 0.000 1.046 272 K CA 1.230 57.342 56.287 -0.291 0.000 0.945 272 K CB -0.897 31.335 32.500 -0.446 0.000 0.750 272 K HN 0.199 nan 8.250 nan 0.000 0.464 273 Y N 1.271 121.492 120.300 -0.130 0.000 2.457 273 Y HA 0.069 4.692 4.550 0.122 0.000 0.263 273 Y C 1.260 177.110 175.900 -0.084 0.000 1.164 273 Y CA -0.449 57.565 58.100 -0.144 0.000 1.274 273 Y CB 0.218 38.560 38.460 -0.197 0.000 1.097 273 Y HN 0.050 nan 8.280 nan 0.000 0.523 274 D N 0.017 120.455 120.400 0.064 0.000 2.126 274 D HA -0.239 4.474 4.640 0.122 0.000 0.190 274 D C 2.275 178.599 176.300 0.040 0.000 1.001 274 D CA 2.172 56.198 54.000 0.044 0.000 0.841 274 D CB -0.589 40.227 40.800 0.028 0.000 0.949 274 D HN 0.233 nan 8.370 nan 0.000 0.446 275 T N -0.121 114.463 114.554 0.050 0.000 2.915 275 T HA -0.117 4.306 4.350 0.122 0.000 0.269 275 T C 1.861 176.581 174.700 0.035 0.000 1.071 275 T CA 0.635 62.779 62.100 0.074 0.000 1.132 275 T CB -0.255 68.684 68.868 0.117 0.000 0.878 275 T HN 0.022 nan 8.240 nan 0.000 0.479 276 L N 0.551 121.799 121.223 0.042 0.000 2.056 276 L HA 0.150 4.563 4.340 0.122 0.000 0.207 276 L C 2.031 178.885 176.870 -0.026 0.000 1.078 276 L CA 1.659 56.509 54.840 0.016 0.000 0.749 276 L CB -0.852 41.242 42.059 0.058 0.000 0.901 276 L HN 0.235 nan 8.230 nan 0.000 0.433 277 L N -0.271 120.960 121.223 0.014 0.000 2.093 277 L HA -0.133 4.280 4.340 0.122 0.000 0.208 277 L C 2.546 179.381 176.870 -0.060 0.000 1.085 277 L CA 1.633 56.519 54.840 0.077 0.000 0.755 277 L CB -0.964 41.173 42.059 0.129 0.000 0.904 277 L HN 0.279 nan 8.230 nan 0.000 0.435 278 K N 0.053 120.377 120.400 -0.127 0.000 2.057 278 K HA -0.089 4.305 4.320 0.122 0.000 0.207 278 K C 2.063 178.388 176.600 -0.458 0.000 1.049 278 K CA 1.513 57.671 56.287 -0.215 0.000 0.931 278 K CB -0.474 31.986 32.500 -0.066 0.000 0.714 278 K HN 0.223 nan 8.250 nan 0.000 0.440 279 A N 0.016 122.418 122.820 -0.696 0.000 1.883 279 A HA -0.133 4.260 4.320 0.122 0.000 0.217 279 A C 2.327 179.579 177.584 -0.554 0.000 1.186 279 A CA 2.076 53.373 52.037 -1.235 0.000 0.624 279 A CB -0.864 17.644 19.000 -0.820 0.000 0.822 279 A HN 0.123 nan 8.150 nan 0.000 0.444 280 V N 0.124 119.879 119.914 -0.265 0.000 2.427 280 V HA -0.221 3.972 4.120 0.122 0.000 0.248 280 V C 2.516 178.557 176.094 -0.089 0.000 1.051 280 V CA 2.316 64.562 62.300 -0.090 0.000 1.048 280 V CB -0.664 31.190 31.823 0.052 0.000 0.666 280 V HN 0.725 nan 8.190 nan 0.000 0.456 281 K N 0.400 120.639 120.400 -0.270 0.000 2.097 281 K HA -0.239 4.154 4.320 0.122 0.000 0.205 281 K C 1.913 178.347 176.600 -0.276 0.000 1.050 281 K CA 1.897 57.858 56.287 -0.544 0.000 0.938 281 K CB -0.274 31.640 32.500 -0.977 0.000 0.718 281 K HN 0.436 nan 8.250 nan 0.000 0.442 282 D N 0.066 120.324 120.400 -0.236 0.000 2.144 282 D HA -0.060 4.653 4.640 0.122 0.000 0.200 282 D C 1.685 177.946 176.300 -0.065 0.000 0.978 282 D CA 1.290 55.222 54.000 -0.114 0.000 0.833 282 D CB -0.063 40.709 40.800 -0.047 0.000 0.961 282 D HN 0.322 nan 8.370 nan 0.000 0.470 283 A N -0.545 122.222 122.820 -0.090 0.000 1.902 283 A HA -0.137 4.256 4.320 0.122 0.000 0.217 283 A C 2.380 179.947 177.584 -0.029 0.000 1.181 283 A CA 2.167 54.181 52.037 -0.038 0.000 0.623 283 A CB -0.999 17.975 19.000 -0.043 0.000 0.818 283 A HN 0.301 nan 8.150 nan 0.000 0.443 284 T N 0.671 115.203 114.554 -0.037 0.000 2.746 284 T HA -0.112 4.311 4.350 0.122 0.000 0.267 284 T C 1.792 176.494 174.700 0.004 0.000 1.039 284 T CA 1.427 63.520 62.100 -0.010 0.000 1.142 284 T CB -0.372 68.507 68.868 0.020 0.000 0.866 284 T HN 0.484 nan 8.240 nan 0.000 0.444 285 N N 0.699 119.394 118.700 -0.009 0.000 2.309 285 N HA -0.038 4.776 4.740 0.122 0.000 0.182 285 N C 1.945 177.446 175.510 -0.014 0.000 1.018 285 N CA 0.993 54.041 53.050 -0.003 0.000 0.876 285 N CB -0.408 38.068 38.487 -0.019 0.000 0.972 285 N HN 0.354 nan 8.380 nan 0.000 0.434 286 T N -0.204 114.342 114.554 -0.013 0.000 2.812 286 T HA -0.035 4.388 4.350 0.122 0.000 0.264 286 T C 1.904 176.594 174.700 -0.017 0.000 1.042 286 T CA 1.291 63.385 62.100 -0.010 0.000 1.140 286 T CB -0.467 68.403 68.868 0.004 0.000 0.870 286 T HN 0.345 nan 8.240 nan 0.000 0.445 287 G N 1.126 109.915 108.800 -0.018 0.000 2.408 287 G HA2 -0.098 3.936 3.960 0.122 0.000 0.217 287 G HA3 -0.098 3.936 3.960 0.122 0.000 0.217 287 G C 1.515 176.389 174.900 -0.043 0.000 1.150 287 G CA 0.321 45.403 45.100 -0.030 0.000 0.776 287 G HN 0.475 nan 8.290 nan 0.000 0.542 288 I N 0.288 120.839 120.570 -0.032 0.000 2.315 288 I HA -0.103 4.140 4.170 0.122 0.000 0.248 288 I C 2.661 178.742 176.117 -0.060 0.000 1.117 288 I CA 1.330 62.604 61.300 -0.044 0.000 1.404 288 I CB -0.093 37.890 38.000 -0.028 0.000 1.071 288 I HN 0.158 nan 8.210 nan 0.000 0.419 289 K N 0.314 120.684 120.400 -0.049 0.000 2.103 289 K HA -0.207 4.186 4.320 0.122 0.000 0.204 289 K C 2.323 178.900 176.600 -0.038 0.000 1.052 289 K CA 1.407 57.664 56.287 -0.050 0.000 0.945 289 K CB -0.189 32.287 32.500 -0.040 0.000 0.722 289 K HN 0.377 nan 8.250 nan 0.000 0.443 290 C N 1.373 120.653 119.300 -0.034 0.000 2.446 290 C HA 0.287 4.820 4.460 0.122 0.000 0.279 290 C C 1.302 176.270 174.990 -0.036 0.000 1.366 290 C CA 0.069 59.070 59.018 -0.029 0.000 1.763 290 C CB -1.153 26.569 27.740 -0.030 0.000 1.929 290 C HN 0.509 nan 8.230 nan 0.000 0.509 291 A N 0.130 122.916 122.820 -0.057 0.000 2.483 291 A HA 0.539 4.932 4.320 0.122 0.000 0.238 291 A C 0.521 178.107 177.584 0.003 0.000 1.070 291 A CA 0.935 52.923 52.037 -0.081 0.000 0.770 291 A CB -0.410 18.514 19.000 -0.127 0.000 1.008 291 A HN 1.352 nan 8.150 nan 0.000 0.497 292 G N -0.215 108.589 108.800 0.006 0.000 2.316 292 G HA2 0.425 4.458 3.960 0.122 0.000 0.296 292 G HA3 0.425 4.458 3.960 0.122 0.000 0.296 292 G C -0.848 174.003 174.900 -0.083 0.000 1.399 292 G CA -0.913 44.261 45.100 0.124 0.000 0.833 292 G HN 0.776 nan 8.290 nan 0.000 0.565 293 I N 1.444 121.806 120.570 -0.347 0.000 2.618 293 I HA 0.138 4.381 4.170 0.122 0.000 0.284 293 I C 0.568 176.584 176.117 -0.168 0.000 1.146 293 I CA 0.636 61.755 61.300 -0.302 0.000 1.425 293 I CB 0.523 38.217 38.000 -0.510 0.000 1.383 293 I HN 0.673 nan 8.210 nan 0.000 0.562 294 D N 2.437 122.787 120.400 -0.083 0.000 2.911 294 D HA -0.140 4.574 4.640 0.122 0.000 0.199 294 D C -0.055 176.224 176.300 -0.036 0.000 1.041 294 D CA 0.554 54.528 54.000 -0.043 0.000 1.013 294 D CB -0.999 39.781 40.800 -0.033 0.000 1.093 294 D HN 0.238 nan 8.370 nan 0.000 0.431 295 V N 1.661 121.544 119.914 -0.051 0.000 2.637 295 V HA 0.073 4.266 4.120 0.122 0.000 0.296 295 V C 1.253 177.320 176.094 -0.044 0.000 1.046 295 V CA 0.165 62.438 62.300 -0.045 0.000 1.066 295 V CB 1.004 32.792 31.823 -0.058 0.000 0.968 295 V HN 0.001 nan 8.190 nan 0.000 0.483 296 R N 4.222 124.705 120.500 -0.029 0.000 2.389 296 R HA 0.271 4.685 4.340 0.122 0.000 0.295 296 R C 1.040 177.321 176.300 -0.032 0.000 1.075 296 R CA -0.458 55.630 56.100 -0.020 0.000 1.005 296 R CB 0.577 30.872 30.300 -0.008 0.000 0.987 296 R HN 0.624 nan 8.270 nan 0.000 0.452 297 L N 2.132 123.339 121.223 -0.027 0.000 2.042 297 L HA -0.308 4.105 4.340 0.122 0.000 0.210 297 L C 2.651 179.510 176.870 -0.018 0.000 1.076 297 L CA 1.467 56.287 54.840 -0.034 0.000 0.749 297 L CB -0.619 41.441 42.059 0.003 0.000 0.893 297 L HN 0.872 nan 8.230 nan 0.000 0.432 298 C N -1.583 117.715 119.300 -0.004 0.000 2.419 298 C HA -0.115 4.418 4.460 0.122 0.000 0.281 298 C C 2.143 177.130 174.990 -0.004 0.000 1.336 298 C CA 0.249 59.267 59.018 0.001 0.000 1.770 298 C CB -0.987 26.757 27.740 0.006 0.000 1.929 298 C HN 0.483 nan 8.230 nan 0.000 0.509 299 D N 1.347 121.741 120.400 -0.011 0.000 2.183 299 D HA -0.040 4.674 4.640 0.122 0.000 0.203 299 D C 2.414 178.704 176.300 -0.017 0.000 0.969 299 D CA 1.163 55.157 54.000 -0.011 0.000 0.842 299 D CB -0.266 40.526 40.800 -0.013 0.000 0.957 299 D HN 0.467 nan 8.370 nan 0.000 0.484 300 V N 0.990 120.886 119.914 -0.029 0.000 2.307 300 V HA -0.125 4.068 4.120 0.122 0.000 0.245 300 V C 2.563 178.645 176.094 -0.020 0.000 1.045 300 V CA 1.995 64.272 62.300 -0.037 0.000 1.024 300 V CB -0.979 30.802 31.823 -0.070 0.000 0.651 300 V HN 0.231 nan 8.190 nan 0.000 0.449 301 G N -0.819 107.973 108.800 -0.012 0.000 2.422 301 G HA2 -0.281 3.752 3.960 0.122 0.000 0.218 301 G HA3 -0.281 3.752 3.960 0.122 0.000 0.218 301 G C 1.533 176.437 174.900 0.006 0.000 1.146 301 G CA 0.944 46.045 45.100 0.001 0.000 0.769 301 G HN 0.570 nan 8.290 nan 0.000 0.547 302 E N 0.284 120.486 120.200 0.004 0.000 2.072 302 E HA 0.010 4.433 4.350 0.122 0.000 0.191 302 E C 2.782 179.388 176.600 0.010 0.000 0.985 302 E CA 0.881 57.286 56.400 0.008 0.000 0.801 302 E CB -0.192 29.511 29.700 0.006 0.000 0.750 302 E HN 0.340 nan 8.360 nan 0.000 0.452 303 A N 0.981 123.804 122.820 0.004 0.000 1.902 303 A HA -0.154 4.239 4.320 0.122 0.000 0.217 303 A C 2.145 179.737 177.584 0.013 0.000 1.181 303 A CA 1.178 53.219 52.037 0.006 0.000 0.623 303 A CB -0.599 18.400 19.000 -0.002 0.000 0.818 303 A HN 0.309 nan 8.150 nan 0.000 0.443 304 I N -0.629 119.946 120.570 0.009 0.000 2.127 304 I HA -0.337 3.906 4.170 0.122 0.000 0.241 304 I C 2.856 178.988 176.117 0.026 0.000 1.075 304 I CA 2.009 63.317 61.300 0.013 0.000 1.334 304 I CB -0.404 37.601 38.000 0.008 0.000 1.040 304 I HN 0.544 nan 8.210 nan 0.000 0.405 305 Q N 0.738 120.554 119.800 0.027 0.000 2.124 305 Q HA -0.261 4.152 4.340 0.122 0.000 0.202 305 Q C 2.221 178.247 176.000 0.044 0.000 0.977 305 Q CA 1.490 57.314 55.803 0.034 0.000 0.850 305 Q CB -0.019 28.736 28.738 0.028 0.000 0.901 305 Q HN 0.351 nan 8.270 nan 0.000 0.429 306 E N -0.175 120.047 120.200 0.037 0.000 2.038 306 E HA -0.174 4.249 4.350 0.122 0.000 0.195 306 E C 2.020 178.657 176.600 0.062 0.000 1.000 306 E CA 1.537 57.961 56.400 0.040 0.000 0.803 306 E CB -0.161 29.555 29.700 0.027 0.000 0.750 306 E HN 0.283 nan 8.360 nan 0.000 0.448 307 V N 1.140 121.098 119.914 0.074 0.000 2.307 307 V HA -0.277 3.916 4.120 0.122 0.000 0.245 307 V C 2.614 178.833 176.094 0.208 0.000 1.045 307 V CA 1.955 64.333 62.300 0.130 0.000 1.024 307 V CB -0.554 31.335 31.823 0.111 0.000 0.651 307 V HN 0.285 nan 8.190 nan 0.000 0.449 308 M N 0.626 120.300 119.600 0.123 0.000 2.089 308 M HA -0.259 4.294 4.480 0.122 0.000 0.257 308 M C 1.931 178.332 176.300 0.168 0.000 1.071 308 M CA 2.048 57.409 55.300 0.102 0.000 1.096 308 M CB -0.536 32.092 32.600 0.048 0.000 1.330 308 M HN 0.358 nan 8.290 nan 0.000 0.403 309 E N -0.761 119.517 120.200 0.130 0.000 2.482 309 E HA -0.068 4.355 4.350 0.122 0.000 0.196 309 E C 1.613 178.284 176.600 0.119 0.000 1.047 309 E CA 0.822 57.291 56.400 0.116 0.000 0.869 309 E CB -0.200 29.544 29.700 0.073 0.000 0.836 309 E HN 0.717 nan 8.360 nan 0.000 0.520 310 S N -0.238 115.545 115.700 0.138 0.000 2.607 310 S HA -0.036 4.507 4.470 0.122 0.000 0.224 310 S C 0.199 174.767 174.600 -0.054 0.000 0.969 310 S CA -0.058 58.155 58.200 0.022 0.000 0.927 310 S CB -0.127 63.049 63.200 -0.040 0.000 0.772 310 S HN 0.080 nan 8.310 nan 0.000 0.533 311 Y N 2.592 122.905 120.300 0.023 0.000 2.360 311 Y HA 0.514 5.137 4.550 0.121 0.000 0.337 311 Y C 0.255 176.181 175.900 0.044 0.000 1.039 311 Y CA -1.278 56.838 58.100 0.028 0.000 1.109 311 Y CB 1.240 39.716 38.460 0.027 0.000 1.201 311 Y HN 0.345 nan 8.280 nan 0.000 0.458 312 E N 1.896 122.202 120.200 0.175 0.000 2.248 312 E HA 0.712 5.135 4.350 0.122 0.000 0.267 312 E C -1.565 175.128 176.600 0.155 0.000 0.877 312 E CA -1.228 55.258 56.400 0.143 0.000 0.759 312 E CB 2.339 32.086 29.700 0.079 0.000 1.182 312 E HN 0.375 nan 8.360 nan 0.000 0.418 313 V N -0.778 119.243 119.914 0.179 0.000 2.962 313 V HA 0.630 4.823 4.120 0.122 0.000 0.313 313 V C -0.830 175.376 176.094 0.186 0.000 1.099 313 V CA -0.924 61.477 62.300 0.167 0.000 0.971 313 V CB 1.816 33.737 31.823 0.163 0.000 1.028 313 V HN 0.938 nan 8.190 nan 0.000 0.430 314 E N 2.676 122.949 120.200 0.122 0.000 2.191 314 E HA 0.692 5.115 4.350 0.122 0.000 0.263 314 E C -1.595 175.050 176.600 0.075 0.000 0.881 314 E CA -0.779 55.679 56.400 0.097 0.000 0.757 314 E CB 1.797 31.520 29.700 0.037 0.000 1.147 314 E HN 0.825 nan 8.360 nan 0.000 0.414 315 I N 4.178 124.829 120.570 0.135 0.000 2.468 315 I HA 0.198 4.441 4.170 0.122 0.000 0.285 315 I C -0.757 175.405 176.117 0.074 0.000 1.039 315 I CA -0.757 60.564 61.300 0.036 0.000 1.074 315 I CB 1.801 39.804 38.000 0.006 0.000 1.228 315 I HN 0.631 nan 8.210 nan 0.000 0.436 316 D N 5.540 125.938 120.400 -0.003 0.000 2.697 316 D HA -0.192 4.521 4.640 0.122 0.000 0.238 316 D C 1.149 177.472 176.300 0.037 0.000 1.152 316 D CA 1.565 55.579 54.000 0.024 0.000 0.666 316 D CB -0.739 40.096 40.800 0.059 0.000 1.037 316 D HN 1.183 nan 8.370 nan 0.000 0.423 317 G N -0.611 108.200 108.800 0.017 0.000 2.267 317 G HA2 -0.369 3.664 3.960 0.122 0.000 0.257 317 G HA3 -0.369 3.664 3.960 0.122 0.000 0.257 317 G C 0.360 175.247 174.900 -0.023 0.000 0.998 317 G CA 0.909 46.010 45.100 0.001 0.000 0.620 317 G HN 0.511 nan 8.290 nan 0.000 0.529 318 K N 1.039 121.424 120.400 -0.026 0.000 2.123 318 K HA 0.627 5.020 4.320 0.122 0.000 0.259 318 K C 0.255 176.713 176.600 -0.237 0.000 0.960 318 K CA 0.031 56.219 56.287 -0.164 0.000 0.872 318 K CB 1.692 34.058 32.500 -0.224 0.000 1.079 318 K HN 0.314 nan 8.250 nan 0.000 0.440 319 T N -1.006 113.333 114.554 -0.359 0.000 2.918 319 T HA 0.604 5.028 4.350 0.122 0.000 0.286 319 T C -0.950 173.509 174.700 -0.401 0.000 1.026 319 T CA -0.671 61.296 62.100 -0.221 0.000 1.031 319 T CB 0.482 69.298 68.868 -0.086 0.000 1.046 319 T HN 0.440 nan 8.240 nan 0.000 0.479 320 Y N -0.437 119.895 120.300 0.054 0.000 2.571 320 Y HA 0.494 5.117 4.550 0.122 0.000 0.341 320 Y C -0.147 175.791 175.900 0.063 0.000 1.076 320 Y CA -1.198 56.938 58.100 0.060 0.000 1.029 320 Y CB 2.229 40.736 38.460 0.078 0.000 1.308 320 Y HN 0.770 nan 8.280 nan 0.000 0.461 321 Q N 1.952 121.887 119.800 0.226 0.000 2.303 321 Q HA 0.532 4.945 4.340 0.122 0.000 0.257 321 Q C -1.127 174.967 176.000 0.156 0.000 0.941 321 Q CA -0.707 55.191 55.803 0.159 0.000 0.931 321 Q CB 1.181 29.984 28.738 0.108 0.000 1.215 321 Q HN 0.669 nan 8.270 nan 0.000 0.437 322 V N 4.893 124.896 119.914 0.147 0.000 2.584 322 V HA -0.073 4.120 4.120 0.122 0.000 0.303 322 V C 0.081 176.223 176.094 0.080 0.000 1.035 322 V CA 0.746 63.106 62.300 0.100 0.000 1.172 322 V CB 0.074 31.947 31.823 0.083 0.000 0.896 322 V HN 0.716 nan 8.190 nan 0.000 0.486 323 K N 6.364 126.798 120.400 0.056 0.000 2.221 323 K HA 0.486 4.879 4.320 0.122 0.000 0.258 323 K C -2.720 173.901 176.600 0.035 0.000 0.944 323 K CA -1.788 54.526 56.287 0.046 0.000 0.823 323 K CB 1.829 34.353 32.500 0.039 0.000 1.113 323 K HN 0.361 nan 8.250 nan 0.000 0.431 324 P HA 0.154 nan 4.420 nan 0.000 0.275 324 P C -0.508 176.809 177.300 0.028 0.000 1.228 324 P CA -0.270 62.855 63.100 0.042 0.000 0.786 324 P CB 0.544 32.268 31.700 0.040 0.000 0.927 325 I N 4.014 124.604 120.570 0.034 0.000 2.329 325 I HA 0.081 4.324 4.170 0.122 0.000 0.295 325 I C 1.994 178.090 176.117 -0.034 0.000 1.109 325 I CA -0.059 61.223 61.300 -0.030 0.000 1.297 325 I CB 0.343 38.279 38.000 -0.106 0.000 1.433 325 I HN 0.461 nan 8.210 nan 0.000 0.509 326 R N 5.828 126.311 120.500 -0.029 0.000 2.139 326 R HA -0.211 4.202 4.340 0.122 0.000 0.243 326 R C 0.892 177.170 176.300 -0.036 0.000 1.145 326 R CA 2.253 58.341 56.100 -0.020 0.000 0.976 326 R CB -0.525 29.767 30.300 -0.013 0.000 0.866 326 R HN 0.780 nan 8.270 nan 0.000 0.449 327 N N 0.073 118.732 118.700 -0.068 0.000 2.295 327 N HA 0.167 4.980 4.740 0.122 0.000 0.221 327 N C -0.289 175.148 175.510 -0.122 0.000 1.129 327 N CA -0.461 52.543 53.050 -0.078 0.000 0.836 327 N CB 0.341 38.783 38.487 -0.076 0.000 1.040 327 N HN 0.111 nan 8.380 nan 0.000 0.494 328 L N 0.716 121.858 121.223 -0.135 0.000 2.303 328 L HA 0.530 4.943 4.340 0.122 0.000 0.266 328 L C -0.762 176.091 176.870 -0.027 0.000 1.011 328 L CA -1.053 53.675 54.840 -0.186 0.000 0.818 328 L CB 1.714 43.516 42.059 -0.428 0.000 1.326 328 L HN 0.370 nan 8.230 nan 0.000 0.435 329 N N -0.951 117.773 118.700 0.040 0.000 3.501 329 N HA 0.393 5.206 4.740 0.122 0.000 0.235 329 N C -0.793 174.807 175.510 0.149 0.000 1.442 329 N CA -0.636 52.470 53.050 0.094 0.000 0.872 329 N CB 0.653 39.166 38.487 0.043 0.000 1.414 329 N HN 0.576 nan 8.380 nan 0.000 0.485 330 G N -1.839 107.033 108.800 0.120 0.000 2.543 330 G HA2 0.642 4.675 3.960 0.122 0.000 0.290 330 G HA3 0.642 4.675 3.960 0.122 0.000 0.290 330 G C -0.978 174.019 174.900 0.161 0.000 1.310 330 G CA -0.151 45.011 45.100 0.104 0.000 1.025 330 G HN 1.201 nan 8.290 nan 0.000 0.502 331 H N -3.174 115.953 119.070 0.095 0.000 3.024 331 H HA 0.554 5.184 4.556 0.123 0.000 0.324 331 H C -0.308 175.083 175.328 0.106 0.000 1.347 331 H CA -0.495 55.607 56.048 0.090 0.000 1.182 331 H CB 0.491 30.163 29.762 -0.150 0.000 1.889 331 H HN 0.681 nan 8.280 nan 0.000 0.528 332 S N 1.295 117.010 115.700 0.025 0.000 2.592 332 S HA 0.517 5.060 4.470 0.122 0.000 0.271 332 S C -0.062 174.490 174.600 -0.080 0.000 1.326 332 S CA -0.632 57.275 58.200 -0.490 0.000 1.024 332 S CB 0.370 63.222 63.200 -0.579 0.000 0.921 332 S HN 0.549 nan 8.310 nan 0.000 0.527 333 I N 1.389 121.876 120.570 -0.138 0.000 2.509 333 I HA 0.598 4.841 4.170 0.122 0.000 0.293 333 I C 0.698 176.824 176.117 0.015 0.000 1.020 333 I CA -0.670 60.651 61.300 0.034 0.000 1.088 333 I CB 2.111 40.170 38.000 0.098 0.000 1.267 333 I HN 0.901 nan 8.210 nan 0.000 0.430 334 G N 3.395 112.198 108.800 0.005 0.000 2.644 334 G HA2 0.378 4.411 3.960 0.122 0.000 0.307 334 G HA3 0.378 4.411 3.960 0.122 0.000 0.307 334 G C -1.177 173.734 174.900 0.017 0.000 1.250 334 G CA -0.539 44.552 45.100 -0.016 0.000 0.996 334 G HN 0.562 nan 8.290 nan 0.000 0.489 335 Q N -0.488 119.333 119.800 0.034 0.000 2.271 335 Q HA 0.133 4.546 4.340 0.122 0.000 0.273 335 Q C -0.506 175.580 176.000 0.143 0.000 1.051 335 Q CA 0.066 55.872 55.803 0.006 0.000 0.901 335 Q CB -0.096 28.679 28.738 0.062 0.000 1.174 335 Q HN 0.571 nan 8.270 nan 0.000 0.385 336 Y N 1.051 121.383 120.300 0.053 0.000 4.324 336 Y HA -0.317 4.306 4.550 0.123 0.000 0.224 336 Y C -0.047 175.947 175.900 0.156 0.000 1.113 336 Y CA 1.391 59.541 58.100 0.084 0.000 1.887 336 Y CB -1.223 37.319 38.460 0.137 0.000 1.602 336 Y HN 0.647 nan 8.280 nan 0.000 0.654 337 R N 0.495 121.067 120.500 0.120 0.000 2.576 337 R HA 0.384 4.797 4.340 0.122 0.000 0.283 337 R C 0.923 177.225 176.300 0.002 0.000 1.493 337 R CA -0.507 55.569 56.100 -0.039 0.000 1.170 337 R CB 0.114 30.113 30.300 -0.501 0.000 1.189 337 R HN 0.165 nan 8.270 nan 0.000 0.542 338 I N 1.751 122.357 120.570 0.061 0.000 2.236 338 I HA -0.240 4.003 4.170 0.122 0.000 0.249 338 I C 0.247 176.425 176.117 0.102 0.000 1.102 338 I CA 1.808 63.155 61.300 0.078 0.000 1.365 338 I CB -0.201 37.776 38.000 -0.039 0.000 1.051 338 I HN 0.578 nan 8.210 nan 0.000 0.420 339 H N 0.039 119.040 119.070 -0.114 0.000 2.736 339 H HA 0.607 5.236 4.556 0.121 0.000 0.271 339 H C 0.812 176.084 175.328 -0.094 0.000 1.184 339 H CA -0.555 55.432 56.048 -0.101 0.000 1.378 339 H CB 0.904 30.546 29.762 -0.201 0.000 1.428 339 H HN 0.154 nan 8.280 nan 0.000 0.500 340 A N 2.720 125.518 122.820 -0.036 0.000 1.933 340 A HA 0.178 4.571 4.320 0.122 0.000 0.218 340 A C 1.869 179.282 177.584 -0.285 0.000 1.175 340 A CA 1.603 53.515 52.037 -0.208 0.000 0.628 340 A CB -0.140 18.779 19.000 -0.135 0.000 0.814 340 A HN 0.963 nan 8.150 nan 0.000 0.444 341 G N -2.127 106.493 108.800 -0.301 0.000 3.617 341 G HA2 0.025 4.058 3.960 0.122 0.000 0.217 341 G HA3 0.025 4.058 3.960 0.122 0.000 0.217 341 G C 0.197 175.106 174.900 0.015 0.000 0.967 341 G CA -0.049 44.898 45.100 -0.256 0.000 0.878 341 G HN 0.357 nan 8.290 nan 0.000 0.439 342 K N 1.765 122.245 120.400 0.133 0.000 2.118 342 K HA 0.586 4.979 4.320 0.122 0.000 0.267 342 K C -0.294 176.521 176.600 0.358 0.000 0.991 342 K CA 0.144 56.568 56.287 0.227 0.000 0.916 342 K CB 1.539 34.176 32.500 0.230 0.000 1.041 342 K HN 0.300 nan 8.250 nan 0.000 0.455 343 T N -2.038 112.685 114.554 0.281 0.000 2.863 343 T HA 0.392 4.816 4.350 0.122 0.000 0.285 343 T C -0.331 174.466 174.700 0.163 0.000 1.009 343 T CA -0.908 61.321 62.100 0.215 0.000 0.989 343 T CB 1.254 70.208 68.868 0.144 0.000 1.004 343 T HN 0.129 nan 8.240 nan 0.000 0.455 344 V N 5.715 125.710 119.914 0.134 0.000 2.304 344 V HA 0.275 4.468 4.120 0.122 0.000 0.269 344 V C -1.116 175.007 176.094 0.049 0.000 1.036 344 V CA -1.821 60.518 62.300 0.065 0.000 0.840 344 V CB 0.452 32.294 31.823 0.031 0.000 1.036 344 V HN 0.776 nan 8.190 nan 0.000 0.466 345 P HA -0.230 nan 4.420 nan 0.000 0.211 345 P C 1.069 178.388 177.300 0.033 0.000 0.906 345 P CA 1.938 65.056 63.100 0.031 0.000 1.017 345 P CB 0.647 32.360 31.700 0.022 0.000 0.717 346 I N -4.336 116.250 120.570 0.027 0.000 2.356 346 I HA -0.132 4.111 4.170 0.122 0.000 0.309 346 I C 0.450 176.583 176.117 0.027 0.000 0.586 346 I CA 0.051 61.371 61.300 0.033 0.000 0.532 346 I CB -0.946 37.089 38.000 0.059 0.000 4.125 346 I HN 0.133 nan 8.210 nan 0.000 1.055 347 I N -1.065 119.518 120.570 0.021 0.000 3.095 347 I HA 0.487 4.730 4.170 0.122 0.000 0.310 347 I C 0.046 176.172 176.117 0.015 0.000 1.196 347 I CA -1.032 60.280 61.300 0.019 0.000 0.985 347 I CB 1.748 39.758 38.000 0.017 0.000 1.250 347 I HN 0.021 nan 8.210 nan 0.000 0.446 348 K N 1.267 121.675 120.400 0.014 0.000 2.187 348 K HA 0.535 4.928 4.320 0.122 0.000 0.247 348 K C 0.785 177.392 176.600 0.011 0.000 1.019 348 K CA 0.243 56.537 56.287 0.012 0.000 0.893 348 K CB 0.273 32.780 32.500 0.012 0.000 1.025 348 K HN 1.323 nan 8.250 nan 0.000 0.500 349 G N -0.310 108.496 108.800 0.011 0.000 2.157 349 G HA2 -0.229 3.804 3.960 0.122 0.000 0.248 349 G HA3 -0.229 3.804 3.960 0.122 0.000 0.248 349 G C 0.478 175.386 174.900 0.013 0.000 0.979 349 G CA 0.012 45.118 45.100 0.011 0.000 0.650 349 G HN 1.008 nan 8.290 nan 0.000 0.529 350 G N -0.252 108.556 108.800 0.014 0.000 2.489 350 G HA2 0.538 4.571 3.960 0.122 0.000 0.271 350 G HA3 0.538 4.571 3.960 0.122 0.000 0.271 350 G C 0.078 174.990 174.900 0.020 0.000 1.427 350 G CA 0.090 45.201 45.100 0.019 0.000 1.057 350 G HN 0.519 nan 8.290 nan 0.000 0.532 351 E N -0.796 119.420 120.200 0.026 0.000 2.331 351 E HA 0.482 4.906 4.350 0.122 0.000 0.272 351 E C 0.711 177.325 176.600 0.023 0.000 1.036 351 E CA 0.034 56.450 56.400 0.028 0.000 0.864 351 E CB 1.512 31.236 29.700 0.040 0.000 1.035 351 E HN 0.417 nan 8.360 nan 0.000 0.408 352 A N 2.302 125.134 122.820 0.020 0.000 2.251 352 A HA 0.022 4.415 4.320 0.122 0.000 0.209 352 A C 0.854 178.449 177.584 0.019 0.000 1.187 352 A CA 0.184 52.230 52.037 0.015 0.000 0.823 352 A CB -0.836 18.172 19.000 0.012 0.000 0.846 352 A HN 0.661 nan 8.150 nan 0.000 0.486 353 T N -0.720 113.851 114.554 0.029 0.000 2.946 353 T HA 0.239 4.663 4.350 0.122 0.000 0.312 353 T C 0.143 174.864 174.700 0.034 0.000 1.066 353 T CA -0.044 62.078 62.100 0.038 0.000 1.138 353 T CB 0.331 69.232 68.868 0.055 0.000 1.014 353 T HN 0.459 nan 8.240 nan 0.000 0.544 354 R N 2.497 123.017 120.500 0.034 0.000 2.536 354 R HA 0.495 4.908 4.340 0.122 0.000 0.279 354 R C 0.482 176.813 176.300 0.051 0.000 1.001 354 R CA -0.840 55.274 56.100 0.023 0.000 1.027 354 R CB 1.090 31.397 30.300 0.012 0.000 1.096 354 R HN 0.658 nan 8.270 nan 0.000 0.502 355 M N 1.557 121.170 119.600 0.021 0.000 2.241 355 M HA 0.145 4.698 4.480 0.122 0.000 0.335 355 M C -0.019 176.330 176.300 0.081 0.000 1.122 355 M CA 0.735 56.082 55.300 0.079 0.000 1.164 355 M CB 0.712 33.260 32.600 -0.086 0.000 1.459 355 M HN 0.399 nan 8.290 nan 0.000 0.461 356 E N 0.506 120.791 120.200 0.142 0.000 2.299 356 E HA 0.253 4.676 4.350 0.122 0.000 0.265 356 E C -1.230 175.415 176.600 0.075 0.000 0.911 356 E CA -0.881 55.567 56.400 0.079 0.000 0.789 356 E CB 1.953 31.700 29.700 0.078 0.000 1.246 356 E HN 0.565 nan 8.360 nan 0.000 0.427 357 E N 0.118 120.340 120.200 0.035 0.000 2.415 357 E HA 0.089 4.512 4.350 0.122 0.000 0.263 357 E C 0.577 177.239 176.600 0.102 0.000 0.995 357 E CA 1.091 57.516 56.400 0.041 0.000 0.915 357 E CB 0.150 29.866 29.700 0.027 0.000 0.951 357 E HN 0.741 nan 8.360 nan 0.000 0.449 358 G N 3.593 112.478 108.800 0.142 0.000 2.217 358 G HA2 -0.293 3.740 3.960 0.122 0.000 0.246 358 G HA3 -0.293 3.740 3.960 0.122 0.000 0.246 358 G C 0.111 175.130 174.900 0.197 0.000 0.990 358 G CA 0.298 45.536 45.100 0.229 0.000 0.627 358 G HN 0.612 nan 8.290 nan 0.000 0.522 359 E N -0.261 120.018 120.200 0.132 0.000 2.374 359 E HA 0.504 4.927 4.350 0.122 0.000 0.260 359 E C -0.215 176.407 176.600 0.036 0.000 1.101 359 E CA -0.216 56.222 56.400 0.063 0.000 0.907 359 E CB 1.752 31.500 29.700 0.080 0.000 1.014 359 E HN 0.129 nan 8.360 nan 0.000 0.427 360 V N 2.925 122.777 119.914 -0.105 0.000 2.540 360 V HA 0.330 4.523 4.120 0.122 0.000 0.302 360 V C -1.220 174.729 176.094 -0.241 0.000 1.035 360 V CA -0.655 61.567 62.300 -0.129 0.000 0.873 360 V CB 0.815 32.535 31.823 -0.172 0.000 0.992 360 V HN 0.547 nan 8.190 nan 0.000 0.428 361 Y N 1.687 121.927 120.300 -0.100 0.000 2.536 361 Y HA 0.745 5.368 4.550 0.120 0.000 0.347 361 Y C 0.327 176.121 175.900 -0.176 0.000 1.000 361 Y CA -0.820 57.208 58.100 -0.120 0.000 1.051 361 Y CB 2.197 40.602 38.460 -0.092 0.000 1.259 361 Y HN 0.654 nan 8.280 nan 0.000 0.468 362 A N 3.853 126.582 122.820 -0.153 0.000 2.280 362 A HA 0.591 4.984 4.320 0.122 0.000 0.320 362 A C -1.066 176.427 177.584 -0.153 0.000 1.366 362 A CA -0.489 51.393 52.037 -0.259 0.000 0.938 362 A CB -0.311 18.262 19.000 -0.713 0.000 1.157 362 A HN 0.534 nan 8.150 nan 0.000 0.536 363 I N 3.573 124.116 120.570 -0.045 0.000 2.291 363 I HA 0.260 4.503 4.170 0.122 0.000 0.290 363 I C 0.173 176.271 176.117 -0.032 0.000 1.050 363 I CA 0.144 61.428 61.300 -0.026 0.000 1.245 363 I CB 0.188 38.183 38.000 -0.009 0.000 1.405 363 I HN 0.834 nan 8.210 nan 0.000 0.478 364 E N 4.198 124.370 120.200 -0.047 0.000 2.317 364 E HA 0.747 5.171 4.350 0.122 0.000 0.270 364 E C -0.779 175.751 176.600 -0.117 0.000 0.885 364 E CA -0.924 55.402 56.400 -0.122 0.000 0.760 364 E CB 2.476 32.083 29.700 -0.155 0.000 1.227 364 E HN 0.453 nan 8.360 nan 0.000 0.434 365 T N -0.690 113.720 114.554 -0.241 0.000 2.906 365 T HA 0.696 5.120 4.350 0.122 0.000 0.295 365 T C -1.142 173.350 174.700 -0.347 0.000 1.061 365 T CA -0.745 61.276 62.100 -0.131 0.000 1.000 365 T CB 0.787 69.625 68.868 -0.050 0.000 1.103 365 T HN 0.385 nan 8.240 nan 0.000 0.486 366 F N 0.161 120.075 119.950 -0.059 0.000 2.556 366 F HA 0.710 5.311 4.527 0.122 0.000 0.314 366 F C 0.679 176.437 175.800 -0.069 0.000 1.106 366 F CA -0.641 57.308 58.000 -0.086 0.000 0.911 366 F CB 2.714 41.647 39.000 -0.113 0.000 1.190 366 F HN 1.065 nan 8.300 nan 0.000 0.448 367 G N 0.650 109.504 108.800 0.090 0.000 2.448 367 G HA2 0.570 4.603 3.960 0.122 0.000 0.324 367 G HA3 0.570 4.603 3.960 0.122 0.000 0.324 367 G C -1.524 173.389 174.900 0.022 0.000 1.203 367 G CA -0.703 44.419 45.100 0.038 0.000 0.954 367 G HN 0.628 nan 8.290 nan 0.000 0.480 368 S N -0.861 114.841 115.700 0.003 0.000 2.564 368 S HA 0.599 5.142 4.470 0.122 0.000 0.274 368 S C 0.906 175.473 174.600 -0.055 0.000 1.124 368 S CA 0.163 58.345 58.200 -0.030 0.000 0.869 368 S CB 1.688 64.860 63.200 -0.046 0.000 1.105 368 S HN 1.063 nan 8.310 nan 0.000 0.472 369 T N 0.566 115.042 114.554 -0.130 0.000 3.086 369 T HA 0.369 4.792 4.350 0.122 0.000 0.250 369 T C 1.098 175.702 174.700 -0.160 0.000 1.074 369 T CA 0.406 62.330 62.100 -0.295 0.000 0.988 369 T CB -0.022 68.392 68.868 -0.756 0.000 0.988 369 T HN 0.652 nan 8.240 nan 0.000 0.530 370 G N 1.507 110.248 108.800 -0.098 0.000 3.137 370 G HA2 0.307 4.340 3.960 0.122 0.000 0.163 370 G HA3 0.307 4.340 3.960 0.122 0.000 0.163 370 G C 0.802 175.700 174.900 -0.003 0.000 1.602 370 G CA -0.574 44.497 45.100 -0.048 0.000 1.067 370 G HN 0.266 nan 8.290 nan 0.000 0.568 371 K N -0.432 119.963 120.400 -0.009 0.000 2.296 371 K HA 0.177 4.570 4.320 0.122 0.000 0.200 371 K C 1.385 177.983 176.600 -0.004 0.000 1.048 371 K CA 0.703 56.992 56.287 0.004 0.000 0.966 371 K CB 0.120 32.624 32.500 0.006 0.000 0.754 371 K HN 0.760 nan 8.250 nan 0.000 0.466 372 G N 0.847 109.633 108.800 -0.023 0.000 2.149 372 G HA2 -0.194 3.839 3.960 0.122 0.000 0.235 372 G HA3 -0.194 3.839 3.960 0.122 0.000 0.235 372 G C -0.390 174.484 174.900 -0.043 0.000 1.018 372 G CA -0.013 45.071 45.100 -0.026 0.000 0.728 372 G HN 0.107 nan 8.290 nan 0.000 0.508 373 V N -0.588 119.290 119.914 -0.060 0.000 2.891 373 V HA 0.738 4.931 4.120 0.122 0.000 0.304 373 V C 0.350 176.377 176.094 -0.111 0.000 1.171 373 V CA -0.430 61.829 62.300 -0.069 0.000 0.943 373 V CB 2.090 33.898 31.823 -0.024 0.000 1.037 373 V HN 1.209 nan 8.190 nan 0.000 0.427 374 V N 1.111 120.923 119.914 -0.169 0.000 2.881 374 V HA 0.982 5.175 4.120 0.122 0.000 0.316 374 V C -0.698 175.275 176.094 -0.202 0.000 1.070 374 V CA -0.480 61.648 62.300 -0.287 0.000 0.976 374 V CB 1.779 33.386 31.823 -0.360 0.000 1.038 374 V HN 1.206 nan 8.190 nan 0.000 0.446 375 H N -0.947 118.049 119.070 -0.124 0.000 2.980 375 H HA 0.702 5.331 4.556 0.122 0.000 0.367 375 H C -1.370 173.896 175.328 -0.103 0.000 1.206 375 H CA -0.985 55.002 56.048 -0.102 0.000 1.126 375 H CB 0.821 30.534 29.762 -0.081 0.000 1.838 375 H HN 0.553 nan 8.280 nan 0.000 0.552 376 D N 0.829 121.272 120.400 0.071 0.000 2.458 376 D HA 0.292 5.005 4.640 0.122 0.000 0.243 376 D C -0.469 175.893 176.300 0.104 0.000 1.146 376 D CA 0.896 54.909 54.000 0.021 0.000 0.877 376 D CB 0.735 41.533 40.800 -0.003 0.000 1.176 376 D HN 0.634 nan 8.370 nan 0.000 0.461 377 D N 0.860 121.277 120.400 0.029 0.000 2.717 377 D HA 0.458 5.171 4.640 0.122 0.000 0.223 377 D C -0.413 175.890 176.300 0.006 0.000 1.240 377 D CA -0.394 53.635 54.000 0.048 0.000 0.801 377 D CB 0.890 41.740 40.800 0.084 0.000 1.556 377 D HN 0.346 nan 8.370 nan 0.000 0.462 378 M N -0.384 119.223 119.600 0.012 0.000 7.319 378 M HA -0.201 4.352 4.480 0.122 0.000 0.157 378 M C -0.304 176.017 176.300 0.035 0.000 0.480 378 M CA 0.532 55.842 55.300 0.017 0.000 1.311 378 M CB -0.618 31.986 32.600 0.007 0.000 0.421 378 M HN 0.564 nan 8.290 nan 0.000 0.194 379 E N 0.494 120.730 120.200 0.060 0.000 2.392 379 E HA 0.259 4.682 4.350 0.122 0.000 0.264 379 E C -0.700 175.940 176.600 0.066 0.000 1.024 379 E CA -0.438 56.003 56.400 0.069 0.000 0.903 379 E CB 1.083 30.836 29.700 0.088 0.000 0.963 379 E HN 0.506 nan 8.360 nan 0.000 0.432 380 C N 3.579 122.903 119.300 0.040 0.000 2.601 380 C HA 0.280 4.813 4.460 0.122 0.000 0.409 380 C C 1.434 176.423 174.990 -0.001 0.000 1.293 380 C CA 0.428 59.421 59.018 -0.041 0.000 2.101 380 C CB -0.096 27.569 27.740 -0.125 0.000 2.639 380 C HN 0.839 nan 8.230 nan 0.000 0.592 381 S N 2.240 117.892 115.700 -0.080 0.000 2.769 381 S HA 0.229 4.772 4.470 0.122 0.000 0.258 381 S C 0.179 174.696 174.600 -0.138 0.000 1.080 381 S CA -0.165 58.044 58.200 0.015 0.000 0.943 381 S CB -0.306 62.910 63.200 0.027 0.000 0.893 381 S HN 0.889 nan 8.310 nan 0.000 0.490 382 H N 0.449 119.206 119.070 -0.522 0.000 2.502 382 H HA 0.541 5.170 4.556 0.122 0.000 0.327 382 H C -1.434 173.368 175.328 -0.876 0.000 1.099 382 H CA -0.108 55.589 56.048 -0.585 0.000 1.323 382 H CB 0.708 30.172 29.762 -0.496 0.000 1.450 382 H HN 0.308 nan 8.280 nan 0.000 0.502 383 Y N 1.187 121.175 120.300 -0.519 0.000 2.562 383 Y HA 0.359 4.982 4.550 0.122 0.000 0.345 383 Y C -0.278 175.209 175.900 -0.689 0.000 1.045 383 Y CA -0.904 56.846 58.100 -0.583 0.000 1.028 383 Y CB 2.376 40.292 38.460 -0.907 0.000 1.297 383 Y HN 0.472 nan 8.280 nan 0.000 0.463 384 M N 2.585 122.190 119.600 0.008 0.000 2.325 384 M HA 0.320 4.873 4.480 0.122 0.000 0.285 384 M C -1.640 174.840 176.300 0.302 0.000 1.119 384 M CA -0.641 54.753 55.300 0.157 0.000 0.959 384 M CB 1.796 34.444 32.600 0.080 0.000 1.737 384 M HN 0.713 nan 8.290 nan 0.000 0.486 385 K N 2.853 123.464 120.400 0.351 0.000 2.436 385 K HA 0.076 4.470 4.320 0.122 0.000 0.275 385 K C -0.269 176.468 176.600 0.227 0.000 0.999 385 K CA -0.046 56.402 56.287 0.268 0.000 0.980 385 K CB 0.519 33.158 32.500 0.232 0.000 0.919 385 K HN 0.740 nan 8.250 nan 0.000 0.484 386 N N 3.877 122.682 118.700 0.176 0.000 2.475 386 N HA -0.068 4.745 4.740 0.122 0.000 0.267 386 N C 0.571 176.184 175.510 0.172 0.000 1.169 386 N CA 0.251 53.404 53.050 0.172 0.000 0.947 386 N CB 0.314 38.871 38.487 0.117 0.000 1.061 386 N HN 0.567 nan 8.380 nan 0.000 0.466 387 F N 3.253 123.250 119.950 0.078 0.000 2.216 387 F HA -0.123 4.478 4.527 0.122 0.000 0.300 387 F C 1.439 177.268 175.800 0.047 0.000 1.085 387 F CA 1.300 59.339 58.000 0.064 0.000 1.326 387 F CB 0.385 39.418 39.000 0.056 0.000 1.027 387 F HN 0.515 nan 8.300 nan 0.000 0.497 388 D N -0.401 120.117 120.400 0.197 0.000 2.347 388 D HA -0.002 4.711 4.640 0.122 0.000 0.213 388 D C 0.506 176.828 176.300 0.037 0.000 0.985 388 D CA 0.388 54.456 54.000 0.115 0.000 0.879 388 D CB -0.188 40.686 40.800 0.123 0.000 0.919 388 D HN 0.074 nan 8.370 nan 0.000 0.526 389 V N 0.882 120.810 119.914 0.025 0.000 2.508 389 V HA 0.499 4.692 4.120 0.122 0.000 0.281 389 V C 0.911 176.994 176.094 -0.019 0.000 1.041 389 V CA -0.196 62.109 62.300 0.008 0.000 1.016 389 V CB 0.972 32.806 31.823 0.018 0.000 0.984 389 V HN 0.116 nan 8.190 nan 0.000 0.478 390 G N 4.318 113.114 108.800 -0.008 0.000 2.509 390 G HA2 0.196 4.229 3.960 0.122 0.000 0.269 390 G HA3 0.196 4.229 3.960 0.122 0.000 0.269 390 G C -0.433 174.481 174.900 0.023 0.000 1.416 390 G CA -0.500 44.602 45.100 0.003 0.000 1.052 390 G HN 1.027 nan 8.290 nan 0.000 0.542 391 H N -1.558 117.492 119.070 -0.034 0.000 2.848 391 H HA 0.393 5.022 4.556 0.122 0.000 0.341 391 H C -0.571 174.747 175.328 -0.017 0.000 1.060 391 H CA 0.160 56.191 56.048 -0.029 0.000 1.444 391 H CB 0.671 30.415 29.762 -0.030 0.000 1.446 391 H HN 0.113 nan 8.280 nan 0.000 0.583 392 V N 8.167 127.706 119.914 -0.625 0.000 2.409 392 V HA 0.265 4.458 4.120 0.122 0.000 0.290 392 V C -2.184 173.596 176.094 -0.524 0.000 1.017 392 V CA -1.729 60.327 62.300 -0.408 0.000 0.841 392 V CB 1.396 33.103 31.823 -0.192 0.000 1.003 392 V HN 0.860 nan 8.190 nan 0.000 0.426 393 P HA 0.319 nan 4.420 nan 0.000 0.271 393 P C -0.865 176.380 177.300 -0.092 0.000 1.226 393 P CA 0.046 63.060 63.100 -0.144 0.000 0.765 393 P CB 0.383 32.084 31.700 0.001 0.000 0.835 394 I N 4.164 124.697 120.570 -0.062 0.000 2.466 394 I HA 0.309 4.552 4.170 0.122 0.000 0.289 394 I C 1.162 177.277 176.117 -0.003 0.000 1.026 394 I CA -0.551 60.729 61.300 -0.032 0.000 1.078 394 I CB 2.207 40.187 38.000 -0.033 0.000 1.249 394 I HN 0.360 nan 8.210 nan 0.000 0.429 395 R N 3.487 123.989 120.500 0.002 0.000 2.195 395 R HA 0.325 4.738 4.340 0.122 0.000 0.197 395 R C 0.293 176.601 176.300 0.014 0.000 0.990 395 R CA 0.005 56.111 56.100 0.011 0.000 1.048 395 R CB 0.228 30.533 30.300 0.009 0.000 0.997 395 R HN 0.422 nan 8.270 nan 0.000 0.502 396 L N 3.075 124.306 121.223 0.013 0.000 2.660 396 L HA -0.022 4.392 4.340 0.122 0.000 0.272 396 L C -1.671 175.216 176.870 0.027 0.000 1.194 396 L CA -1.030 53.821 54.840 0.018 0.000 0.945 396 L CB 0.132 42.202 42.059 0.017 0.000 1.212 396 L HN -0.069 nan 8.230 nan 0.000 0.490 397 P HA -0.238 nan 4.420 nan 0.000 0.212 397 P C 1.331 178.669 177.300 0.063 0.000 1.174 397 P CA 1.737 64.859 63.100 0.035 0.000 0.934 397 P CB 0.089 31.800 31.700 0.017 0.000 0.791 398 R N -1.316 119.219 120.500 0.058 0.000 2.096 398 R HA -0.070 4.343 4.340 0.122 0.000 0.235 398 R C 2.293 178.660 176.300 0.111 0.000 1.127 398 R CA 1.818 57.973 56.100 0.092 0.000 0.968 398 R CB -1.412 28.930 30.300 0.070 0.000 0.861 398 R HN 0.269 nan 8.270 nan 0.000 0.440 399 T N 1.174 115.771 114.554 0.071 0.000 2.812 399 T HA -0.130 4.293 4.350 0.122 0.000 0.264 399 T C 1.721 176.445 174.700 0.040 0.000 1.042 399 T CA 1.155 63.287 62.100 0.053 0.000 1.140 399 T CB -0.034 68.854 68.868 0.034 0.000 0.870 399 T HN 0.283 nan 8.240 nan 0.000 0.445 400 K N 0.497 120.924 120.400 0.045 0.000 2.026 400 K HA -0.220 4.174 4.320 0.122 0.000 0.208 400 K C 2.294 178.918 176.600 0.039 0.000 1.048 400 K CA 1.392 57.698 56.287 0.032 0.000 0.929 400 K CB -0.343 32.181 32.500 0.040 0.000 0.713 400 K HN 0.478 nan 8.250 nan 0.000 0.439 401 H N 0.586 119.652 119.070 -0.006 0.000 2.353 401 H HA -0.150 4.479 4.556 0.122 0.000 0.300 401 H C 2.173 177.486 175.328 -0.026 0.000 1.090 401 H CA 1.657 57.697 56.048 -0.013 0.000 1.327 401 H CB 0.068 29.828 29.762 -0.003 0.000 1.383 401 H HN 0.239 nan 8.280 nan 0.000 0.508 402 L N 0.888 122.061 121.223 -0.084 0.000 2.056 402 L HA -0.129 4.285 4.340 0.122 0.000 0.207 402 L C 2.564 179.329 176.870 -0.175 0.000 1.078 402 L CA 1.197 55.949 54.840 -0.148 0.000 0.749 402 L CB -0.935 41.119 42.059 -0.008 0.000 0.901 402 L HN 0.282 nan 8.230 nan 0.000 0.433 403 L N -0.050 121.113 121.223 -0.101 0.000 2.046 403 L HA -0.204 4.209 4.340 0.122 0.000 0.208 403 L C 2.210 179.005 176.870 -0.125 0.000 1.077 403 L CA 1.689 56.478 54.840 -0.085 0.000 0.747 403 L CB -1.105 40.925 42.059 -0.048 0.000 0.896 403 L HN 0.363 nan 8.230 nan 0.000 0.432 404 N N -0.575 118.034 118.700 -0.151 0.000 2.120 404 N HA -0.148 4.665 4.740 0.122 0.000 0.188 404 N C 1.917 177.286 175.510 -0.235 0.000 1.024 404 N CA 1.700 54.654 53.050 -0.161 0.000 0.852 404 N CB -0.558 37.845 38.487 -0.139 0.000 1.003 404 N HN 0.281 nan 8.380 nan 0.000 0.424 405 V N 1.746 121.453 119.914 -0.345 0.000 2.343 405 V HA -0.176 4.017 4.120 0.122 0.000 0.247 405 V C 2.245 178.111 176.094 -0.379 0.000 1.051 405 V CA 1.210 63.285 62.300 -0.374 0.000 1.036 405 V CB -0.397 31.174 31.823 -0.419 0.000 0.654 405 V HN 0.239 nan 8.190 nan 0.000 0.451 406 I N 0.292 120.676 120.570 -0.310 0.000 2.252 406 I HA -0.201 4.042 4.170 0.122 0.000 0.245 406 I C 2.355 178.360 176.117 -0.187 0.000 1.102 406 I CA 1.334 62.477 61.300 -0.263 0.000 1.385 406 I CB -0.506 37.373 38.000 -0.201 0.000 1.064 406 I HN 0.351 nan 8.210 nan 0.000 0.414 407 N N 0.836 119.447 118.700 -0.149 0.000 2.188 407 N HA -0.167 4.646 4.740 0.122 0.000 0.184 407 N C 1.733 177.149 175.510 -0.156 0.000 1.018 407 N CA 1.288 54.272 53.050 -0.110 0.000 0.858 407 N CB -0.180 38.258 38.487 -0.081 0.000 0.989 407 N HN 0.465 nan 8.380 nan 0.000 0.426 408 E N 0.223 120.298 120.200 -0.208 0.000 2.072 408 E HA 0.024 4.447 4.350 0.122 0.000 0.190 408 E C 1.252 177.680 176.600 -0.287 0.000 0.982 408 E CA 0.649 56.919 56.400 -0.216 0.000 0.803 408 E CB 0.071 29.646 29.700 -0.209 0.000 0.755 408 E HN 0.380 nan 8.360 nan 0.000 0.453 409 N N -0.767 117.641 118.700 -0.487 0.000 2.415 409 N HA 0.046 4.859 4.740 0.122 0.000 0.174 409 N C 1.064 176.146 175.510 -0.714 0.000 1.048 409 N CA 0.744 53.350 53.050 -0.740 0.000 0.895 409 N CB 0.398 38.145 38.487 -1.234 0.000 1.036 409 N HN 0.144 nan 8.380 nan 0.000 0.449 410 F N -0.175 119.744 119.950 -0.052 0.000 2.747 410 F HA 0.299 4.899 4.527 0.122 0.000 0.305 410 F C 1.824 177.657 175.800 0.054 0.000 1.065 410 F CA 0.016 58.047 58.000 0.052 0.000 1.230 410 F CB 0.264 39.319 39.000 0.092 0.000 1.027 410 F HN -0.041 nan 8.300 nan 0.000 0.607 411 G N 1.766 110.629 108.800 0.105 0.000 2.634 411 G HA2 -0.430 3.603 3.960 0.122 0.000 0.318 411 G HA3 -0.430 3.603 3.960 0.122 0.000 0.318 411 G C 0.963 175.947 174.900 0.139 0.000 1.207 411 G CA 1.131 46.250 45.100 0.032 0.000 0.987 411 G HN 0.418 nan 8.290 nan 0.000 0.547 412 T N -0.503 114.143 114.554 0.154 0.000 3.134 412 T HA 0.647 5.070 4.350 0.122 0.000 0.260 412 T C 0.952 175.844 174.700 0.320 0.000 1.027 412 T CA 0.268 62.521 62.100 0.254 0.000 0.913 412 T CB -0.032 69.020 68.868 0.307 0.000 1.046 412 T HN 0.535 nan 8.240 nan 0.000 0.553 413 L N 1.756 123.181 121.223 0.337 0.000 2.399 413 L HA 0.687 5.100 4.340 0.122 0.000 0.266 413 L C 0.912 177.985 176.870 0.339 0.000 1.114 413 L CA -1.192 53.847 54.840 0.332 0.000 0.804 413 L CB 0.659 42.931 42.059 0.355 0.000 1.146 413 L HN 0.219 nan 8.230 nan 0.000 0.451 414 A N 2.268 125.218 122.820 0.218 0.000 2.386 414 A HA 0.575 4.968 4.320 0.122 0.000 0.248 414 A C -0.588 177.006 177.584 0.018 0.000 1.082 414 A CA -0.035 52.022 52.037 0.034 0.000 0.789 414 A CB 0.130 19.046 19.000 -0.139 0.000 1.025 414 A HN 0.585 nan 8.150 nan 0.000 0.490 415 F N -0.519 119.221 119.950 -0.351 0.000 2.726 415 F HA 0.740 5.340 4.527 0.122 0.000 0.324 415 F C -0.245 175.180 175.800 -0.624 0.000 1.140 415 F CA -1.236 56.357 58.000 -0.679 0.000 0.964 415 F CB 0.634 38.813 39.000 -1.369 0.000 1.399 415 F HN 0.842 nan 8.300 nan 0.000 0.491 416 C N -0.490 118.470 119.300 -0.567 0.000 3.154 416 C HA 0.593 5.126 4.460 0.122 0.000 0.312 416 C C 1.277 176.241 174.990 -0.043 0.000 1.349 416 C CA -0.894 57.866 59.018 -0.429 0.000 1.518 416 C CB 2.003 29.274 27.740 -0.781 0.000 1.934 416 C HN 1.063 nan 8.230 nan 0.000 0.462 417 R N 0.213 120.762 120.500 0.083 0.000 2.105 417 R HA -0.104 4.310 4.340 0.122 0.000 0.239 417 R C 2.324 178.732 176.300 0.180 0.000 1.135 417 R CA 1.765 57.979 56.100 0.191 0.000 0.967 417 R CB -0.266 30.210 30.300 0.293 0.000 0.861 417 R HN 0.719 nan 8.270 nan 0.000 0.442 418 R N -0.394 120.165 120.500 0.099 0.000 2.105 418 R HA -0.163 4.251 4.340 0.122 0.000 0.239 418 R C 1.762 178.278 176.300 0.359 0.000 1.135 418 R CA 1.322 57.530 56.100 0.181 0.000 0.967 418 R CB -0.123 30.250 30.300 0.123 0.000 0.861 418 R HN 0.315 nan 8.270 nan 0.000 0.442 419 W N 0.458 121.818 121.300 0.100 0.000 2.595 419 W HA 0.035 4.768 4.660 0.121 0.000 0.257 419 W C 1.698 178.317 176.519 0.166 0.000 1.267 419 W CA 0.303 57.739 57.345 0.152 0.000 1.300 419 W CB -0.499 29.070 29.460 0.180 0.000 1.120 419 W HN 0.095 nan 8.180 nan 0.000 0.618 420 L N -0.395 120.997 121.223 0.281 0.000 2.127 420 L HA -0.115 4.298 4.340 0.122 0.000 0.203 420 L C 2.103 179.024 176.870 0.086 0.000 1.080 420 L CA 0.980 55.841 54.840 0.034 0.000 0.768 420 L CB -0.621 41.172 42.059 -0.443 0.000 0.924 420 L HN -0.208 nan 8.230 nan 0.000 0.444 421 D N 0.676 121.192 120.400 0.193 0.000 2.104 421 D HA -0.206 4.507 4.640 0.122 0.000 0.194 421 D C 2.114 178.511 176.300 0.163 0.000 0.994 421 D CA 1.386 55.522 54.000 0.227 0.000 0.830 421 D CB -0.236 40.700 40.800 0.228 0.000 0.959 421 D HN 0.410 nan 8.370 nan 0.000 0.452 422 R N 0.825 121.424 120.500 0.166 0.000 2.237 422 R HA -0.015 4.398 4.340 0.122 0.000 0.219 422 R C 1.914 178.259 176.300 0.075 0.000 1.080 422 R CA 0.679 56.848 56.100 0.115 0.000 0.995 422 R CB -0.549 29.820 30.300 0.114 0.000 0.875 422 R HN 0.206 nan 8.270 nan 0.000 0.462 423 L N 0.716 121.987 121.223 0.079 0.000 2.591 423 L HA 0.251 4.664 4.340 0.122 0.000 0.228 423 L C 0.873 177.771 176.870 0.046 0.000 1.133 423 L CA 0.538 55.397 54.840 0.031 0.000 0.880 423 L CB 0.254 42.310 42.059 -0.005 0.000 1.033 423 L HN 0.659 nan 8.230 nan 0.000 0.450 424 G N -0.394 108.451 108.800 0.075 0.000 2.141 424 G HA2 -0.207 3.826 3.960 0.122 0.000 0.242 424 G HA3 -0.207 3.826 3.960 0.122 0.000 0.242 424 G C 0.071 175.042 174.900 0.118 0.000 0.982 424 G CA -0.295 44.855 45.100 0.083 0.000 0.662 424 G HN 0.276 nan 8.290 nan 0.000 0.527 425 E N 0.514 120.804 120.200 0.150 0.000 2.313 425 E HA 0.609 5.032 4.350 0.122 0.000 0.276 425 E C -0.032 176.789 176.600 0.369 0.000 1.031 425 E CA 0.155 56.693 56.400 0.230 0.000 0.857 425 E CB 1.703 31.483 29.700 0.134 0.000 1.040 425 E HN 0.251 nan 8.360 nan 0.000 0.408 426 S N 2.043 117.934 115.700 0.317 0.000 2.546 426 S HA 0.292 4.835 4.470 0.122 0.000 0.274 426 S C -1.204 173.436 174.600 0.067 0.000 1.121 426 S CA -0.753 57.553 58.200 0.177 0.000 0.887 426 S CB 0.517 63.769 63.200 0.087 0.000 1.094 426 S HN 0.392 nan 8.310 nan 0.000 0.474 427 K N 2.016 122.329 120.400 -0.145 0.000 3.419 427 K HA -0.189 4.204 4.320 0.122 0.000 0.272 427 K C -0.304 176.244 176.600 -0.086 0.000 0.973 427 K CA 1.280 57.474 56.287 -0.155 0.000 0.749 427 K CB -2.596 29.874 32.500 -0.051 0.000 1.403 427 K HN 0.827 nan 8.250 nan 0.000 0.456 428 Y N -3.146 117.175 120.300 0.036 0.000 2.445 428 Y HA 0.328 4.951 4.550 0.122 0.000 0.247 428 Y C 1.659 177.567 175.900 0.012 0.000 1.129 428 Y CA -0.637 57.484 58.100 0.034 0.000 1.251 428 Y CB -0.180 38.308 38.460 0.047 0.000 1.176 428 Y HN 0.051 nan 8.280 nan 0.000 0.522 429 L N -0.219 120.922 121.223 -0.137 0.000 2.043 429 L HA -0.247 4.166 4.340 0.122 0.000 0.212 429 L C 2.443 179.337 176.870 0.040 0.000 1.075 429 L CA 2.112 56.943 54.840 -0.015 0.000 0.752 429 L CB -0.394 41.606 42.059 -0.099 0.000 0.891 429 L HN 0.374 nan 8.230 nan 0.000 0.432 430 M N -0.211 119.403 119.600 0.023 0.000 2.200 430 M HA -0.067 4.486 4.480 0.122 0.000 0.265 430 M C 2.268 178.598 176.300 0.050 0.000 1.066 430 M CA 1.921 57.239 55.300 0.031 0.000 1.127 430 M CB -0.494 32.117 32.600 0.019 0.000 1.379 430 M HN 0.182 nan 8.290 nan 0.000 0.420 431 A N -0.374 122.490 122.820 0.073 0.000 1.933 431 A HA -0.117 4.276 4.320 0.122 0.000 0.218 431 A C 2.084 179.711 177.584 0.072 0.000 1.175 431 A CA 1.590 53.673 52.037 0.078 0.000 0.628 431 A CB -1.070 17.995 19.000 0.108 0.000 0.814 431 A HN 0.515 nan 8.150 nan 0.000 0.444 432 L N 0.010 121.287 121.223 0.089 0.000 2.046 432 L HA -0.100 4.313 4.340 0.122 0.000 0.208 432 L C 2.255 179.142 176.870 0.028 0.000 1.077 432 L CA 2.504 57.364 54.840 0.033 0.000 0.747 432 L CB -0.596 41.452 42.059 -0.018 0.000 0.896 432 L HN 0.470 nan 8.230 nan 0.000 0.432 433 K N -0.862 119.565 120.400 0.046 0.000 2.097 433 K HA -0.182 4.211 4.320 0.122 0.000 0.206 433 K C 1.884 178.513 176.600 0.049 0.000 1.049 433 K CA 1.401 57.722 56.287 0.057 0.000 0.933 433 K CB -0.037 32.494 32.500 0.051 0.000 0.717 433 K HN 0.380 nan 8.250 nan 0.000 0.442 434 N N 1.186 119.912 118.700 0.042 0.000 2.069 434 N HA -0.172 4.641 4.740 0.122 0.000 0.191 434 N C 1.872 177.404 175.510 0.036 0.000 1.031 434 N CA 1.223 54.294 53.050 0.034 0.000 0.852 434 N CB -0.357 38.148 38.487 0.031 0.000 1.018 434 N HN 0.203 nan 8.380 nan 0.000 0.423 435 L N 0.185 121.434 121.223 0.043 0.000 2.079 435 L HA -0.192 4.221 4.340 0.122 0.000 0.210 435 L C 2.409 179.315 176.870 0.061 0.000 1.081 435 L CA 0.870 55.740 54.840 0.050 0.000 0.752 435 L CB -0.492 41.606 42.059 0.064 0.000 0.896 435 L HN 0.235 nan 8.230 nan 0.000 0.433 436 C N -0.257 119.086 119.300 0.072 0.000 2.453 436 C HA -0.132 4.401 4.460 0.122 0.000 0.277 436 C C 2.434 177.451 174.990 0.045 0.000 1.262 436 C CA 0.424 59.487 59.018 0.076 0.000 1.718 436 C CB -0.716 27.086 27.740 0.103 0.000 2.031 436 C HN 0.544 nan 8.230 nan 0.000 0.480 437 D N 0.954 121.377 120.400 0.038 0.000 2.178 437 D HA -0.072 4.641 4.640 0.122 0.000 0.201 437 D C 1.915 178.226 176.300 0.019 0.000 0.980 437 D CA 1.037 55.052 54.000 0.024 0.000 0.842 437 D CB -0.395 40.419 40.800 0.022 0.000 0.948 437 D HN 0.467 nan 8.370 nan 0.000 0.472 438 L N -0.481 120.755 121.223 0.021 0.000 2.478 438 L HA 0.071 4.484 4.340 0.122 0.000 0.223 438 L C 1.620 178.500 176.870 0.016 0.000 1.140 438 L CA 0.632 55.480 54.840 0.014 0.000 0.842 438 L CB -0.215 41.849 42.059 0.008 0.000 0.953 438 L HN 0.144 nan 8.230 nan 0.000 0.452 439 G N -0.045 108.770 108.800 0.024 0.000 2.143 439 G HA2 -0.293 3.740 3.960 0.122 0.000 0.249 439 G HA3 -0.293 3.740 3.960 0.122 0.000 0.249 439 G C 0.756 175.679 174.900 0.039 0.000 0.981 439 G CA 0.432 45.548 45.100 0.027 0.000 0.665 439 G HN 0.366 nan 8.290 nan 0.000 0.528 440 I N -0.571 120.025 120.570 0.043 0.000 2.480 440 I HA 0.119 4.362 4.170 0.122 0.000 0.251 440 I C 1.010 177.184 176.117 0.095 0.000 1.124 440 I CA 0.872 62.203 61.300 0.051 0.000 1.444 440 I CB 0.109 38.128 38.000 0.031 0.000 1.098 440 I HN 0.091 nan 8.210 nan 0.000 0.428 441 V N 0.895 120.876 119.914 0.112 0.000 2.769 441 V HA 0.339 4.532 4.120 0.122 0.000 0.312 441 V C -1.091 175.081 176.094 0.131 0.000 1.061 441 V CA -0.835 61.567 62.300 0.170 0.000 0.931 441 V CB 2.240 34.199 31.823 0.227 0.000 1.010 441 V HN 0.032 nan 8.190 nan 0.000 0.433 442 D N 4.584 125.062 120.400 0.129 0.000 2.375 442 D HA 0.442 5.155 4.640 0.122 0.000 0.247 442 D C -2.703 173.527 176.300 -0.117 0.000 1.061 442 D CA -1.182 52.797 54.000 -0.034 0.000 0.834 442 D CB 2.699 43.421 40.800 -0.130 0.000 1.247 442 D HN 0.294 nan 8.370 nan 0.000 0.489 443 P HA 0.249 nan 4.420 nan 0.000 0.282 443 P C -1.102 175.840 177.300 -0.596 0.000 1.249 443 P CA -0.427 62.477 63.100 -0.327 0.000 0.806 443 P CB 0.761 32.366 31.700 -0.158 0.000 0.984 444 Y N 2.772 122.838 120.300 -0.390 0.000 2.705 444 Y HA 0.276 4.899 4.550 0.122 0.000 0.355 444 Y C -1.842 173.879 175.900 -0.298 0.000 1.039 444 Y CA -2.197 55.727 58.100 -0.294 0.000 1.233 444 Y CB 1.196 39.422 38.460 -0.389 0.000 1.103 444 Y HN 0.294 nan 8.280 nan 0.000 0.624 445 P HA 0.133 nan 4.420 nan 0.000 0.272 445 P C -2.699 174.558 177.300 -0.071 0.000 1.240 445 P CA -1.633 61.401 63.100 -0.110 0.000 0.791 445 P CB 0.750 32.397 31.700 -0.088 0.000 0.978 446 P HA 0.116 nan 4.420 nan 0.000 0.266 446 P C -0.583 176.637 177.300 -0.134 0.000 1.195 446 P CA 0.655 63.715 63.100 -0.067 0.000 0.768 446 P CB 0.217 31.918 31.700 0.001 0.000 0.838 447 L N 3.607 124.697 121.223 -0.221 0.000 2.294 447 L HA 0.444 4.857 4.340 0.122 0.000 0.283 447 L C -0.506 176.149 176.870 -0.359 0.000 1.015 447 L CA -0.497 54.158 54.840 -0.309 0.000 0.831 447 L CB 0.762 42.582 42.059 -0.398 0.000 1.217 447 L HN 0.396 nan 8.230 nan 0.000 0.420 448 c N 0.653 118.977 118.600 -0.459 0.000 2.634 448 c HA 0.513 5.156 4.570 0.122 0.000 0.313 448 c C 0.201 173.910 174.090 -0.636 0.000 1.198 448 c CA -0.955 55.096 56.329 -0.464 0.000 1.605 448 c CB 2.057 44.363 42.510 -0.340 0.000 2.196 448 c HN 0.670 nan 8.230 nan 0.000 0.486 449 D N 0.240 120.423 120.400 -0.362 0.000 2.478 449 D HA 0.357 5.070 4.640 0.122 0.000 0.269 449 D C 0.166 176.404 176.300 -0.102 0.000 1.232 449 D CA -0.245 53.616 54.000 -0.232 0.000 1.059 449 D CB 0.700 41.403 40.800 -0.163 0.000 1.104 449 D HN 0.282 nan 8.370 nan 0.000 0.566 450 I N 1.086 121.649 120.570 -0.012 0.000 2.948 450 I HA -0.076 4.167 4.170 0.122 0.000 0.290 450 I C 1.299 177.387 176.117 -0.048 0.000 1.226 450 I CA 0.379 61.693 61.300 0.023 0.000 1.413 450 I CB -0.406 37.596 38.000 0.004 0.000 1.352 450 I HN 0.284 nan 8.210 nan 0.000 0.597 451 K N 2.728 123.108 120.400 -0.033 0.000 2.489 451 K HA 0.175 4.569 4.320 0.122 0.000 0.278 451 K C 1.013 177.547 176.600 -0.111 0.000 1.000 451 K CA 1.042 57.286 56.287 -0.071 0.000 1.012 451 K CB 0.185 32.659 32.500 -0.044 0.000 0.903 451 K HN 0.923 nan 8.250 nan 0.000 0.485 452 G N 1.519 110.213 108.800 -0.176 0.000 2.241 452 G HA2 -0.307 3.726 3.960 0.122 0.000 0.244 452 G HA3 -0.307 3.726 3.960 0.122 0.000 0.244 452 G C 0.104 174.712 174.900 -0.488 0.000 0.998 452 G CA 0.381 45.332 45.100 -0.249 0.000 0.621 452 G HN 0.746 nan 8.290 nan 0.000 0.519 453 S N -0.258 115.201 115.700 -0.403 0.000 2.632 453 S HA 0.730 5.273 4.470 0.122 0.000 0.267 453 S C -0.301 173.938 174.600 -0.602 0.000 1.276 453 S CA -0.446 57.483 58.200 -0.451 0.000 0.998 453 S CB 1.285 64.350 63.200 -0.225 0.000 0.953 453 S HN 0.525 nan 8.310 nan 0.000 0.547 454 Y N 0.127 120.346 120.300 -0.137 0.000 2.393 454 Y HA 0.586 5.209 4.550 0.122 0.000 0.341 454 Y C 0.649 176.461 175.900 -0.147 0.000 0.988 454 Y CA -0.721 57.300 58.100 -0.132 0.000 1.078 454 Y CB 2.444 40.863 38.460 -0.069 0.000 1.203 454 Y HN 0.937 nan 8.280 nan 0.000 0.453 455 T N -0.344 114.206 114.554 -0.007 0.000 2.900 455 T HA 0.942 5.366 4.350 0.122 0.000 0.295 455 T C -0.804 173.852 174.700 -0.073 0.000 1.044 455 T CA -0.832 61.246 62.100 -0.036 0.000 0.995 455 T CB 1.851 70.690 68.868 -0.049 0.000 1.072 455 T HN 0.861 nan 8.240 nan 0.000 0.473 456 A N 1.737 124.521 122.820 -0.060 0.000 2.469 456 A HA 0.886 5.279 4.320 0.122 0.000 0.299 456 A C -0.887 176.570 177.584 -0.212 0.000 1.098 456 A CA -0.882 51.060 52.037 -0.158 0.000 0.737 456 A CB 2.148 21.074 19.000 -0.123 0.000 1.312 456 A HN 1.043 nan 8.150 nan 0.000 0.414 457 Q N 0.317 119.827 119.800 -0.482 0.000 2.377 457 Q HA 0.702 5.115 4.340 0.122 0.000 0.279 457 Q C -2.362 173.057 176.000 -0.968 0.000 1.049 457 Q CA -0.446 54.923 55.803 -0.723 0.000 0.825 457 Q CB 1.809 30.014 28.738 -0.889 0.000 1.401 457 Q HN 0.627 nan 8.270 nan 0.000 0.404 458 F N 1.101 120.776 119.950 -0.458 0.000 2.588 458 F HA 0.451 5.051 4.527 0.122 0.000 0.314 458 F C -0.579 175.029 175.800 -0.321 0.000 1.134 458 F CA -0.452 57.329 58.000 -0.364 0.000 0.961 458 F CB 2.391 41.217 39.000 -0.289 0.000 1.239 458 F HN 0.592 nan 8.300 nan 0.000 0.448 459 E N 2.461 122.585 120.200 -0.126 0.000 2.356 459 E HA 0.466 4.889 4.350 0.122 0.000 0.275 459 E C -1.844 174.668 176.600 -0.148 0.000 0.904 459 E CA -0.661 55.670 56.400 -0.114 0.000 0.757 459 E CB 1.768 31.395 29.700 -0.122 0.000 1.232 459 E HN 0.620 nan 8.360 nan 0.000 0.442 460 H N 0.765 119.855 119.070 0.033 0.000 2.961 460 H HA 0.358 4.988 4.556 0.123 0.000 0.371 460 H C -1.056 174.238 175.328 -0.056 0.000 1.190 460 H CA -0.491 55.550 56.048 -0.011 0.000 1.138 460 H CB 2.329 32.084 29.762 -0.013 0.000 1.816 460 H HN 0.407 nan 8.280 nan 0.000 0.551 461 T N 3.761 118.364 114.554 0.081 0.000 2.795 461 T HA 0.521 4.944 4.350 0.122 0.000 0.282 461 T C 0.615 175.275 174.700 -0.066 0.000 0.980 461 T CA -0.637 61.459 62.100 -0.007 0.000 1.012 461 T CB 0.300 69.166 68.868 -0.003 0.000 0.936 461 T HN 0.450 nan 8.240 nan 0.000 0.457 462 I N 0.591 121.110 120.570 -0.084 0.000 2.689 462 I HA 0.674 4.917 4.170 0.122 0.000 0.299 462 I C -1.348 174.661 176.117 -0.180 0.000 1.059 462 I CA -1.457 59.763 61.300 -0.134 0.000 1.055 462 I CB 1.712 39.657 38.000 -0.091 0.000 1.243 462 I HN 0.419 nan 8.210 nan 0.000 0.425 463 L N 5.882 126.943 121.223 -0.270 0.000 2.287 463 L HA 0.441 4.854 4.340 0.122 0.000 0.287 463 L C -0.249 176.458 176.870 -0.271 0.000 1.022 463 L CA -0.653 53.973 54.840 -0.356 0.000 0.814 463 L CB 1.689 43.397 42.059 -0.586 0.000 1.217 463 L HN 0.568 nan 8.230 nan 0.000 0.420 464 L N 4.689 125.844 121.223 -0.113 0.000 2.480 464 L HA 0.297 4.710 4.340 0.122 0.000 0.243 464 L C 0.582 177.447 176.870 -0.009 0.000 1.315 464 L CA -0.185 54.684 54.840 0.048 0.000 1.231 464 L CB -0.507 41.641 42.059 0.149 0.000 1.444 464 L HN 0.626 nan 8.230 nan 0.000 0.409 465 R N 1.325 121.697 120.500 -0.214 0.000 2.641 465 R HA 0.100 4.513 4.340 0.122 0.000 0.269 465 R C -1.300 175.006 176.300 0.009 0.000 1.074 465 R CA -1.446 54.490 56.100 -0.274 0.000 1.133 465 R CB 0.319 30.258 30.300 -0.601 0.000 1.029 465 R HN 0.073 nan 8.270 nan 0.000 0.488 466 P HA -0.196 nan 4.420 nan 0.000 0.216 466 P C 1.046 178.349 177.300 0.005 0.000 1.150 466 P CA 1.591 64.722 63.100 0.052 0.000 0.843 466 P CB 0.195 31.949 31.700 0.090 0.000 0.787 467 T N -5.168 109.369 114.554 -0.028 0.000 3.051 467 T HA 0.119 4.542 4.350 0.122 0.000 0.255 467 T C 0.876 175.498 174.700 -0.129 0.000 1.085 467 T CA 0.538 62.584 62.100 -0.089 0.000 1.109 467 T CB -1.075 67.742 68.868 -0.086 0.000 0.921 467 T HN 0.287 nan 8.240 nan 0.000 0.488 468 C N -0.552 118.643 119.300 -0.174 0.000 3.249 468 C HA 0.727 5.260 4.460 0.122 0.000 0.350 468 C C -1.471 173.077 174.990 -0.737 0.000 1.431 468 C CA -1.723 56.996 59.018 -0.497 0.000 1.209 468 C CB 1.213 28.723 27.740 -0.383 0.000 1.546 468 C HN 0.492 nan 8.230 nan 0.000 0.450 469 K N 1.014 120.841 120.400 -0.957 0.000 2.265 469 K HA 0.531 4.924 4.320 0.122 0.000 0.267 469 K C -0.646 175.692 176.600 -0.438 0.000 0.994 469 K CA 0.197 56.070 56.287 -0.690 0.000 0.860 469 K CB 0.927 32.999 32.500 -0.712 0.000 1.099 469 K HN 0.835 nan 8.250 nan 0.000 0.448 470 E N 4.375 124.353 120.200 -0.370 0.000 2.114 470 E HA 0.149 4.572 4.350 0.122 0.000 0.266 470 E C -0.988 175.451 176.600 -0.268 0.000 0.896 470 E CA -0.788 55.424 56.400 -0.315 0.000 0.750 470 E CB 1.283 30.781 29.700 -0.337 0.000 1.121 470 E HN 0.386 nan 8.360 nan 0.000 0.413 471 V N 6.512 126.275 119.914 -0.252 0.000 2.149 471 V HA -0.039 4.154 4.120 0.122 0.000 0.245 471 V C 1.461 177.401 176.094 -0.258 0.000 1.349 471 V CA 0.123 62.265 62.300 -0.263 0.000 1.289 471 V CB 0.203 31.839 31.823 -0.312 0.000 1.401 471 V HN 0.700 nan 8.190 nan 0.000 0.501 472 V N 4.190 123.980 119.914 -0.207 0.000 2.453 472 V HA -0.203 3.990 4.120 0.122 0.000 0.252 472 V C 2.225 178.245 176.094 -0.123 0.000 1.068 472 V CA 2.771 64.984 62.300 -0.145 0.000 1.070 472 V CB 0.195 31.956 31.823 -0.104 0.000 0.664 472 V HN 0.959 nan 8.190 nan 0.000 0.461 473 S N -0.729 114.884 115.700 -0.146 0.000 2.605 473 S HA 0.187 4.730 4.470 0.122 0.000 0.217 473 S C 0.900 175.380 174.600 -0.201 0.000 0.958 473 S CA -0.332 57.805 58.200 -0.104 0.000 0.919 473 S CB -0.244 62.947 63.200 -0.015 0.000 0.780 473 S HN 0.562 nan 8.310 nan 0.000 0.507 474 R N 1.702 121.950 120.500 -0.421 0.000 2.623 474 R HA 0.527 4.941 4.340 0.122 0.000 0.271 474 R C 0.443 176.599 176.300 -0.241 0.000 1.043 474 R CA 0.924 56.730 56.100 -0.491 0.000 1.083 474 R CB -0.080 29.967 30.300 -0.423 0.000 0.974 474 R HN 0.363 nan 8.270 nan 0.000 0.436 475 G N 1.048 109.716 108.800 -0.220 0.000 2.949 475 G HA2 0.189 4.222 3.960 0.122 0.000 0.285 475 G HA3 0.189 4.222 3.960 0.122 0.000 0.285 475 G C -0.710 174.125 174.900 -0.109 0.000 1.395 475 G CA -0.544 44.466 45.100 -0.150 0.000 0.901 475 G HN 0.581 nan 8.290 nan 0.000 0.519 476 D N -0.243 120.117 120.400 -0.066 0.000 2.317 476 D HA 0.005 4.718 4.640 0.122 0.000 0.211 476 D C 1.746 178.032 176.300 -0.022 0.000 0.966 476 D CA 1.187 55.165 54.000 -0.037 0.000 0.876 476 D CB 0.267 41.056 40.800 -0.018 0.000 0.927 476 D HN 0.482 nan 8.370 nan 0.000 0.519 477 D N -0.500 119.880 120.400 -0.032 0.000 2.197 477 D HA -0.067 4.646 4.640 0.122 0.000 0.212 477 D C 0.903 177.293 176.300 0.149 0.000 0.963 477 D CA 0.843 54.866 54.000 0.038 0.000 0.864 477 D CB -0.269 40.556 40.800 0.043 0.000 1.009 477 D HN 0.387 nan 8.370 nan 0.000 0.479 478 Y N 0.000 120.319 120.300 0.032 0.000 2.660 478 Y HA 0.000 4.623 4.550 0.122 0.000 0.201 478 Y CA 0.000 58.141 58.100 0.069 0.000 1.940 478 Y CB 0.000 38.486 38.460 0.044 0.000 1.050 478 Y HN 0.000 nan 8.280 nan 0.000 0.758