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 2ea2_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 0.000 176.557 176.600 -0.072 0.000 0.988 110 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 110 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 111 V N 0.765 120.651 119.914 -0.047 0.000 2.789 111 V HA 0.652 4.847 4.120 0.125 0.000 0.311 111 V C -0.135 175.946 176.094 -0.022 0.000 1.073 111 V CA -0.963 61.313 62.300 -0.040 0.000 0.921 111 V CB 2.146 33.951 31.823 -0.030 0.000 1.009 111 V HN 0.103 nan 8.190 nan 0.000 0.426 112 Q N 2.821 122.615 119.800 -0.011 0.000 2.474 112 Q HA 0.467 4.882 4.340 0.125 0.000 0.256 112 Q C 0.356 176.352 176.000 -0.006 0.000 1.048 112 Q CA 0.824 56.627 55.803 -0.001 0.000 0.922 112 Q CB 0.953 29.701 28.738 0.017 0.000 1.288 112 Q HN 1.209 nan 8.270 nan 0.000 0.484 113 T N 0.071 114.615 114.554 -0.016 0.000 2.934 113 T HA 0.318 4.743 4.350 0.125 0.000 0.283 113 T C 0.185 174.875 174.700 -0.016 0.000 1.005 113 T CA -0.363 61.727 62.100 -0.017 0.000 1.041 113 T CB 0.979 69.831 68.868 -0.027 0.000 1.042 113 T HN 0.589 nan 8.240 nan 0.000 0.505 114 D N 1.781 122.184 120.400 0.004 0.000 2.242 114 D HA -0.030 4.685 4.640 0.125 0.000 0.193 114 D C -1.786 174.518 176.300 0.007 0.000 1.005 114 D CA 1.487 55.506 54.000 0.032 0.000 0.856 114 D CB -1.464 39.366 40.800 0.050 0.000 1.001 114 D HN 0.469 nan 8.370 nan 0.000 0.452 115 P HA 0.220 nan 4.420 nan 0.000 0.279 115 P C -2.550 174.593 177.300 -0.262 0.000 1.318 115 P CA -1.087 61.924 63.100 -0.149 0.000 0.819 115 P CB 1.273 32.946 31.700 -0.044 0.000 0.927 116 P HA -0.155 nan 4.420 nan 0.000 0.259 116 P C 0.563 177.749 177.300 -0.190 0.000 1.155 116 P CA 1.142 64.099 63.100 -0.238 0.000 0.759 116 P CB 0.214 31.759 31.700 -0.259 0.000 0.753 117 S N 0.890 116.531 115.700 -0.099 0.000 2.612 117 S HA 0.075 4.620 4.470 0.125 0.000 0.278 117 S C 0.272 174.852 174.600 -0.035 0.000 1.082 117 S CA -0.193 57.966 58.200 -0.068 0.000 1.185 117 S CB -0.110 63.056 63.200 -0.058 0.000 1.077 117 S HN 0.130 nan 8.310 nan 0.000 0.585 118 V N 4.815 124.716 119.914 -0.022 0.000 2.470 118 V HA 0.372 4.567 4.120 0.125 0.000 0.276 118 V C -2.491 173.616 176.094 0.022 0.000 1.040 118 V CA -1.494 60.806 62.300 0.001 0.000 1.008 118 V CB 0.471 32.297 31.823 0.004 0.000 0.990 118 V HN 0.249 nan 8.190 nan 0.000 0.477 119 P HA 0.098 nan 4.420 nan 0.000 0.266 119 P C 1.071 178.434 177.300 0.105 0.000 1.195 119 P CA -0.202 62.927 63.100 0.047 0.000 0.768 119 P CB 0.482 32.204 31.700 0.038 0.000 0.838 120 I N 1.196 121.841 120.570 0.126 0.000 2.399 120 I HA -0.260 3.985 4.170 0.125 0.000 0.254 120 I C 2.341 178.700 176.117 0.403 0.000 1.146 120 I CA 1.163 62.612 61.300 0.248 0.000 1.412 120 I CB -1.575 36.508 38.000 0.137 0.000 1.076 120 I HN 0.471 nan 8.210 nan 0.000 0.432 121 C N 1.614 121.076 119.300 0.271 0.000 2.388 121 C HA -0.226 4.309 4.460 0.125 0.000 0.277 121 C C 2.396 177.541 174.990 0.258 0.000 1.210 121 C CA 1.455 60.664 59.018 0.318 0.000 1.743 121 C CB -0.943 26.894 27.740 0.162 0.000 2.047 121 C HN 0.501 nan 8.230 nan 0.000 0.458 122 D N 0.216 120.707 120.400 0.151 0.000 2.371 122 D HA -0.008 4.707 4.640 0.125 0.000 0.221 122 D C 1.932 178.262 176.300 0.050 0.000 0.986 122 D CA 0.654 54.703 54.000 0.082 0.000 0.899 122 D CB -0.315 40.511 40.800 0.044 0.000 0.902 122 D HN 0.544 nan 8.370 nan 0.000 0.530 123 L N -0.815 120.466 121.223 0.096 0.000 2.270 123 L HA -0.041 4.374 4.340 0.125 0.000 0.210 123 L C 0.258 176.941 176.870 -0.312 0.000 1.104 123 L CA 0.681 55.476 54.840 -0.075 0.000 0.804 123 L CB 0.072 42.123 42.059 -0.014 0.000 0.937 123 L HN -0.019 nan 8.230 nan 0.000 0.450 124 Y N -0.275 120.022 120.300 -0.006 0.000 2.747 124 Y HA 0.252 4.877 4.550 0.126 0.000 0.362 124 Y C -1.480 174.292 175.900 -0.214 0.000 1.026 124 Y CA -2.513 55.486 58.100 -0.168 0.000 1.135 124 Y CB -0.022 38.204 38.460 -0.390 0.000 1.175 124 Y HN -0.062 nan 8.280 nan 0.000 0.643 125 P HA -0.234 nan 4.420 nan 0.000 0.217 125 P C 0.458 177.725 177.300 -0.055 0.000 1.148 125 P CA 1.753 64.833 63.100 -0.034 0.000 0.828 125 P CB 0.272 31.950 31.700 -0.037 0.000 0.783 126 N N -0.671 117.982 118.700 -0.079 0.000 2.573 126 N HA 0.003 4.818 4.740 0.125 0.000 0.187 126 N C 1.504 176.946 175.510 -0.113 0.000 1.107 126 N CA 1.245 54.249 53.050 -0.078 0.000 0.918 126 N CB -1.303 37.145 38.487 -0.066 0.000 0.966 126 N HN 0.258 nan 8.380 nan 0.000 0.448 127 G N -1.390 107.290 108.800 -0.200 0.000 2.184 127 G HA2 -0.280 3.756 3.960 0.125 0.000 0.264 127 G HA3 -0.280 3.756 3.960 0.125 0.000 0.264 127 G C -0.260 174.419 174.900 -0.368 0.000 0.975 127 G CA 0.462 45.430 45.100 -0.220 0.000 0.642 127 G HN 0.333 nan 8.290 nan 0.000 0.536 128 V N 1.248 120.915 119.914 -0.412 0.000 2.370 128 V HA 0.712 4.907 4.120 0.125 0.000 0.279 128 V C 0.091 175.884 176.094 -0.502 0.000 1.029 128 V CA -0.781 61.346 62.300 -0.288 0.000 0.870 128 V CB 0.902 32.663 31.823 -0.103 0.000 0.984 128 V HN 0.209 nan 8.190 nan 0.000 0.451 129 F N 5.483 125.382 119.950 -0.085 0.000 2.432 129 F HA 0.577 5.178 4.527 0.124 0.000 0.329 129 F C -1.725 173.943 175.800 -0.221 0.000 1.076 129 F CA -2.728 55.091 58.000 -0.303 0.000 1.018 129 F CB 1.011 39.833 39.000 -0.298 0.000 1.201 129 F HN 0.317 nan 8.300 nan 0.000 0.489 130 P HA 0.010 nan 4.420 nan 0.000 0.264 130 P C -0.968 176.325 177.300 -0.012 0.000 1.183 130 P CA -0.015 63.057 63.100 -0.047 0.000 0.763 130 P CB 0.652 32.327 31.700 -0.043 0.000 0.807 131 K N 1.554 121.949 120.400 -0.009 0.000 2.107 131 K HA 0.452 4.847 4.320 0.125 0.000 0.251 131 K C 1.190 177.754 176.600 -0.060 0.000 1.012 131 K CA -0.538 55.733 56.287 -0.027 0.000 0.920 131 K CB 0.543 33.020 32.500 -0.038 0.000 1.033 131 K HN 0.531 nan 8.250 nan 0.000 0.478 132 G N 0.094 108.837 108.800 -0.095 0.000 2.525 132 G HA2 0.016 4.051 3.960 0.125 0.000 0.287 132 G HA3 0.016 4.051 3.960 0.125 0.000 0.287 132 G C -0.849 173.960 174.900 -0.151 0.000 1.350 132 G CA -0.431 44.589 45.100 -0.133 0.000 1.039 132 G HN 0.622 nan 8.290 nan 0.000 0.513 133 Q N 0.140 119.830 119.800 -0.182 0.000 2.263 133 Q HA 0.057 4.472 4.340 0.125 0.000 0.270 133 Q C -0.443 175.439 176.000 -0.197 0.000 1.104 133 Q CA 0.380 56.077 55.803 -0.178 0.000 0.909 133 Q CB 0.127 28.747 28.738 -0.197 0.000 1.214 133 Q HN 0.426 nan 8.270 nan 0.000 0.400 134 E N 3.740 123.834 120.200 -0.178 0.000 2.130 134 E HA 0.216 4.641 4.350 0.125 0.000 0.284 134 E C -1.039 175.434 176.600 -0.211 0.000 1.018 134 E CA -0.451 55.825 56.400 -0.206 0.000 0.817 134 E CB 0.944 30.539 29.700 -0.175 0.000 1.078 134 E HN 0.623 nan 8.360 nan 0.000 0.396 135 C N 2.774 121.911 119.300 -0.272 0.000 2.529 135 C HA 0.299 4.834 4.460 0.125 0.000 0.329 135 C C 0.308 175.094 174.990 -0.340 0.000 1.194 135 C CA -0.793 58.064 59.018 -0.268 0.000 1.779 135 C CB 1.145 28.726 27.740 -0.264 0.000 2.322 135 C HN 0.760 nan 8.230 nan 0.000 0.500 136 E N 0.825 120.879 120.200 -0.245 0.000 2.289 136 E HA 0.230 4.655 4.350 0.125 0.000 0.278 136 E C -1.134 175.339 176.600 -0.212 0.000 1.032 136 E CA -0.276 55.997 56.400 -0.212 0.000 0.854 136 E CB 0.492 30.128 29.700 -0.106 0.000 1.046 136 E HN 0.585 nan 8.360 nan 0.000 0.409 137 Y N 4.843 125.068 120.300 -0.124 0.000 2.712 137 Y HA 0.007 4.628 4.550 0.119 0.000 0.333 137 Y C -1.548 174.317 175.900 -0.060 0.000 1.225 137 Y CA -1.353 56.687 58.100 -0.101 0.000 1.499 137 Y CB -0.015 38.375 38.460 -0.115 0.000 1.288 137 Y HN 0.441 nan 8.280 nan 0.000 0.575 138 P HA 0.014 nan 4.420 nan 0.000 0.268 138 P C -2.401 174.946 177.300 0.079 0.000 1.204 138 P CA -1.008 62.128 63.100 0.060 0.000 0.768 138 P CB 0.472 32.193 31.700 0.035 0.000 0.842 139 P HA 0.028 nan 4.420 nan 0.000 0.274 139 P C 0.277 177.609 177.300 0.053 0.000 1.264 139 P CA 0.186 63.328 63.100 0.070 0.000 0.795 139 P CB 0.383 32.115 31.700 0.054 0.000 1.064 140 T N -3.538 111.045 114.554 0.049 0.000 2.602 140 T HA 0.170 4.595 4.350 0.125 0.000 0.235 140 T C 1.553 176.266 174.700 0.021 0.000 0.882 140 T CA -0.194 61.925 62.100 0.032 0.000 1.123 140 T CB -0.310 68.577 68.868 0.032 0.000 1.662 140 T HN 0.497 nan 8.240 nan 0.000 0.536 141 Q N 1.562 121.371 119.800 0.014 0.000 1.895 141 Q HA -0.162 4.253 4.340 0.125 0.000 0.217 141 Q C 1.001 177.005 176.000 0.007 0.000 1.003 141 Q CA 1.952 57.759 55.803 0.008 0.000 0.871 141 Q CB -1.205 27.535 28.738 0.004 0.000 0.941 141 Q HN 0.822 nan 8.270 nan 0.000 0.421 142 D N 0.538 120.941 120.400 0.004 0.000 2.813 142 D HA 0.048 4.763 4.640 0.125 0.000 0.248 142 D C 0.625 176.930 176.300 0.009 0.000 1.254 142 D CA 0.666 54.667 54.000 0.001 0.000 0.921 142 D CB -0.674 40.121 40.800 -0.008 0.000 1.118 142 D HN 0.713 nan 8.370 nan 0.000 0.450 143 G N 1.700 110.510 108.800 0.016 0.000 2.309 143 G HA2 -0.403 3.632 3.960 0.125 0.000 0.286 143 G HA3 -0.403 3.632 3.960 0.125 0.000 0.286 143 G C 0.579 175.502 174.900 0.039 0.000 1.002 143 G CA -0.017 45.097 45.100 0.024 0.000 0.786 143 G HN 0.539 nan 8.290 nan 0.000 0.511 144 R N 0.957 121.482 120.500 0.042 0.000 3.236 144 R HA 0.062 4.477 4.340 0.125 0.000 0.350 144 R C 0.747 177.124 176.300 0.129 0.000 0.770 144 R CA 1.107 57.246 56.100 0.065 0.000 1.049 144 R CB -0.920 29.416 30.300 0.061 0.000 0.909 144 R HN 0.284 nan 8.270 nan 0.000 0.381 145 T N 1.883 116.524 114.554 0.146 0.000 2.860 145 T HA 0.331 4.756 4.350 0.125 0.000 0.299 145 T C 0.679 175.587 174.700 0.347 0.000 1.045 145 T CA 0.413 62.625 62.100 0.186 0.000 1.071 145 T CB 0.677 69.637 68.868 0.154 0.000 0.985 145 T HN 0.591 nan 8.240 nan 0.000 0.537 146 A N 1.962 124.912 122.820 0.216 0.000 2.594 146 A HA 0.625 5.020 4.320 0.125 0.000 0.287 146 A C 1.640 179.160 177.584 -0.106 0.000 1.227 146 A CA 0.381 52.450 52.037 0.054 0.000 0.952 146 A CB -0.226 18.817 19.000 0.071 0.000 1.161 146 A HN 0.865 nan 8.150 nan 0.000 0.524 147 A N -0.004 122.853 122.820 0.063 0.000 2.208 147 A HA 0.095 4.491 4.320 0.125 0.000 0.209 147 A C 1.677 179.295 177.584 0.056 0.000 1.161 147 A CA 0.811 52.863 52.037 0.026 0.000 0.782 147 A CB -0.775 18.263 19.000 0.064 0.000 0.816 147 A HN 0.986 nan 8.150 nan 0.000 0.477 148 W N 0.150 121.463 121.300 0.022 0.000 2.584 148 W HA 0.023 4.687 4.660 0.008 0.000 0.264 148 W C 1.217 177.750 176.519 0.023 0.000 1.264 148 W CA 0.570 57.925 57.345 0.017 0.000 1.306 148 W CB -0.559 28.907 29.460 0.011 0.000 1.110 148 W HN 0.320 nan 8.180 nan 0.000 0.606 149 R N 0.503 120.595 120.500 -0.679 0.000 2.189 149 R HA 0.042 4.457 4.340 0.125 0.000 0.203 149 R C 2.221 178.369 176.300 -0.254 0.000 1.012 149 R CA 1.305 57.027 56.100 -0.629 0.000 1.015 149 R CB -0.830 28.924 30.300 -0.909 0.000 0.938 149 R HN -0.058 nan 8.270 nan 0.000 0.472 150 T N 0.777 115.218 114.554 -0.188 0.000 2.721 150 T HA -0.169 4.256 4.350 0.125 0.000 0.268 150 T C 1.663 176.327 174.700 -0.060 0.000 1.038 150 T CA 2.158 64.195 62.100 -0.105 0.000 1.145 150 T CB -0.179 68.645 68.868 -0.073 0.000 0.858 150 T HN 0.537 nan 8.240 nan 0.000 0.459 151 T N -2.208 112.327 114.554 -0.032 0.000 3.328 151 T HA 0.331 4.757 4.350 0.125 0.000 0.305 151 T C 0.497 175.215 174.700 0.029 0.000 0.939 151 T CA -0.034 62.066 62.100 0.001 0.000 0.950 151 T CB -0.013 68.862 68.868 0.013 0.000 1.182 151 T HN 0.177 nan 8.240 nan 0.000 0.545 152 S N 0.747 116.469 115.700 0.038 0.000 2.549 152 S HA 0.052 4.597 4.470 0.125 0.000 0.278 152 S C 1.365 176.005 174.600 0.067 0.000 1.344 152 S CA 0.169 58.425 58.200 0.094 0.000 1.025 152 S CB 0.859 64.144 63.200 0.142 0.000 0.851 152 S HN 0.440 nan 8.310 nan 0.000 0.530 153 E N 1.438 121.685 120.200 0.077 0.000 2.076 153 E HA -0.048 4.377 4.350 0.125 0.000 0.190 153 E C 2.117 178.754 176.600 0.061 0.000 0.979 153 E CA 1.765 58.201 56.400 0.059 0.000 0.807 153 E CB -0.218 29.515 29.700 0.055 0.000 0.761 153 E HN 0.862 nan 8.360 nan 0.000 0.454 154 E N 0.432 120.678 120.200 0.076 0.000 2.031 154 E HA -0.226 4.200 4.350 0.125 0.000 0.193 154 E C 1.724 178.365 176.600 0.067 0.000 0.994 154 E CA 1.047 57.492 56.400 0.075 0.000 0.800 154 E CB -0.212 29.545 29.700 0.095 0.000 0.752 154 E HN -0.062 nan 8.360 nan 0.000 0.447 155 K N 1.372 121.809 120.400 0.062 0.000 2.026 155 K HA -0.080 4.315 4.320 0.125 0.000 0.208 155 K C 2.067 178.693 176.600 0.044 0.000 1.048 155 K CA 1.349 57.657 56.287 0.035 0.000 0.929 155 K CB -0.403 32.078 32.500 -0.031 0.000 0.713 155 K HN 0.168 nan 8.250 nan 0.000 0.439 156 K N 0.551 120.973 120.400 0.037 0.000 2.113 156 K HA -0.125 4.270 4.320 0.125 0.000 0.208 156 K C 2.109 178.745 176.600 0.060 0.000 1.047 156 K CA 1.399 57.712 56.287 0.043 0.000 0.928 156 K CB -0.141 32.379 32.500 0.034 0.000 0.716 156 K HN 0.176 nan 8.250 nan 0.000 0.446 157 A N 0.973 123.827 122.820 0.057 0.000 1.929 157 A HA -0.078 4.318 4.320 0.125 0.000 0.216 157 A C 2.040 179.665 177.584 0.068 0.000 1.176 157 A CA 0.880 52.950 52.037 0.056 0.000 0.628 157 A CB -0.389 18.640 19.000 0.048 0.000 0.816 157 A HN 0.180 nan 8.150 nan 0.000 0.444 158 L N -0.671 120.599 121.223 0.078 0.000 2.056 158 L HA -0.167 4.248 4.340 0.125 0.000 0.207 158 L C 2.414 179.375 176.870 0.152 0.000 1.078 158 L CA 1.729 56.627 54.840 0.097 0.000 0.749 158 L CB -0.350 41.766 42.059 0.095 0.000 0.901 158 L HN 0.480 nan 8.230 nan 0.000 0.433 159 D N -0.603 119.904 120.400 0.178 0.000 2.075 159 D HA -0.213 4.502 4.640 0.125 0.000 0.196 159 D C 2.001 178.479 176.300 0.297 0.000 0.985 159 D CA 1.055 55.242 54.000 0.312 0.000 0.834 159 D CB 0.073 40.991 40.800 0.197 0.000 0.987 159 D HN 0.174 nan 8.370 nan 0.000 0.452 160 Q N 0.180 120.084 119.800 0.174 0.000 2.376 160 Q HA -0.120 4.295 4.340 0.125 0.000 0.211 160 Q C 1.832 177.871 176.000 0.066 0.000 0.986 160 Q CA 0.780 56.657 55.803 0.123 0.000 0.886 160 Q CB -0.183 28.603 28.738 0.080 0.000 0.927 160 Q HN 0.321 nan 8.270 nan 0.000 0.457 161 A N -0.276 122.580 122.820 0.060 0.000 1.898 161 A HA -0.057 4.338 4.320 0.125 0.000 0.216 161 A C 1.882 179.419 177.584 -0.078 0.000 1.181 161 A CA 1.345 53.385 52.037 0.006 0.000 0.620 161 A CB -0.030 18.984 19.000 0.023 0.000 0.819 161 A HN 0.226 nan 8.150 nan 0.000 0.442 162 S N -0.306 115.299 115.700 -0.159 0.000 2.552 162 S HA 0.186 4.731 4.470 0.125 0.000 0.246 162 S C 1.060 175.200 174.600 -0.767 0.000 1.019 162 S CA 0.065 57.965 58.200 -0.499 0.000 1.045 162 S CB 0.319 63.067 63.200 -0.754 0.000 0.784 162 S HN 0.548 nan 8.310 nan 0.000 0.453 163 E N 2.632 122.666 120.200 -0.277 0.000 2.110 163 E HA -0.156 4.269 4.350 0.125 0.000 0.193 163 E C 1.590 178.149 176.600 -0.068 0.000 0.988 163 E CA 1.436 57.796 56.400 -0.067 0.000 0.804 163 E CB -0.051 29.684 29.700 0.059 0.000 0.745 163 E HN 0.581 nan 8.360 nan 0.000 0.458 164 E N -0.454 119.682 120.200 -0.107 0.000 2.204 164 E HA -0.130 4.295 4.350 0.125 0.000 0.195 164 E C 2.032 178.590 176.600 -0.071 0.000 0.990 164 E CA 0.970 57.340 56.400 -0.051 0.000 0.821 164 E CB -0.067 29.602 29.700 -0.051 0.000 0.750 164 E HN 0.381 nan 8.360 nan 0.000 0.477 165 I N -0.451 119.989 120.570 -0.216 0.000 2.235 165 I HA -0.203 4.042 4.170 0.125 0.000 0.241 165 I C 1.951 178.155 176.117 0.146 0.000 1.085 165 I CA 0.986 62.178 61.300 -0.180 0.000 1.378 165 I CB -0.363 37.386 38.000 -0.419 0.000 1.076 165 I HN 0.245 nan 8.210 nan 0.000 0.415 166 W N 1.026 122.447 121.300 0.201 0.000 2.342 166 W HA -0.250 4.484 4.660 0.122 0.000 0.297 166 W C 2.400 179.027 176.519 0.180 0.000 1.213 166 W CA 0.552 58.020 57.345 0.206 0.000 1.251 166 W CB -0.660 28.855 29.460 0.091 0.000 1.136 166 W HN 0.193 nan 8.180 nan 0.000 0.526 167 N N 0.600 119.500 118.700 0.334 0.000 2.244 167 N HA -0.168 4.647 4.740 0.125 0.000 0.183 167 N C 1.130 176.749 175.510 0.182 0.000 1.016 167 N CA 1.789 54.997 53.050 0.263 0.000 0.866 167 N CB -0.347 38.274 38.487 0.224 0.000 0.980 167 N HN -0.060 nan 8.380 nan 0.000 0.430 168 D N -0.699 119.757 120.400 0.094 0.000 2.123 168 D HA -0.070 4.645 4.640 0.125 0.000 0.200 168 D C 1.532 177.780 176.300 -0.086 0.000 0.976 168 D CA 0.733 54.691 54.000 -0.070 0.000 0.831 168 D CB -0.397 40.308 40.800 -0.157 0.000 0.974 168 D HN 0.301 nan 8.370 nan 0.000 0.469 169 F N 1.161 121.127 119.950 0.026 0.000 2.161 169 F HA -0.121 4.482 4.527 0.126 0.000 0.300 169 F C 2.508 178.291 175.800 -0.029 0.000 1.089 169 F CA 1.059 59.073 58.000 0.024 0.000 1.282 169 F CB 0.053 39.116 39.000 0.104 0.000 1.010 169 F HN -0.149 nan 8.300 nan 0.000 0.485 170 R N -0.216 120.386 120.500 0.169 0.000 2.092 170 R HA -0.155 4.260 4.340 0.125 0.000 0.231 170 R C 2.126 178.345 176.300 -0.134 0.000 1.119 170 R CA 1.337 57.468 56.100 0.051 0.000 0.970 170 R CB -0.411 29.958 30.300 0.115 0.000 0.864 170 R HN 0.334 nan 8.270 nan 0.000 0.440 171 E N 0.604 120.570 120.200 -0.390 0.000 2.077 171 E HA -0.176 4.249 4.350 0.125 0.000 0.193 171 E C 1.875 178.239 176.600 -0.393 0.000 0.989 171 E CA 1.138 57.018 56.400 -0.868 0.000 0.800 171 E CB 0.021 28.963 29.700 -1.263 0.000 0.746 171 E HN 0.365 nan 8.360 nan 0.000 0.452 172 A N 1.138 123.824 122.820 -0.223 0.000 1.898 172 A HA -0.048 4.348 4.320 0.125 0.000 0.216 172 A C 2.364 179.951 177.584 0.006 0.000 1.181 172 A CA 1.609 53.589 52.037 -0.095 0.000 0.620 172 A CB -0.640 18.327 19.000 -0.056 0.000 0.819 172 A HN 0.385 nan 8.150 nan 0.000 0.442 173 A N -0.215 122.615 122.820 0.016 0.000 1.902 173 A HA -0.166 4.229 4.320 0.125 0.000 0.217 173 A C 1.962 179.582 177.584 0.061 0.000 1.181 173 A CA 2.151 54.215 52.037 0.045 0.000 0.623 173 A CB -0.491 18.518 19.000 0.014 0.000 0.818 173 A HN 0.507 nan 8.150 nan 0.000 0.443 174 E N 0.243 120.445 120.200 0.004 0.000 2.204 174 E HA -0.040 4.385 4.350 0.125 0.000 0.195 174 E C 1.900 178.549 176.600 0.082 0.000 0.990 174 E CA 1.377 57.795 56.400 0.030 0.000 0.821 174 E CB -0.406 29.280 29.700 -0.023 0.000 0.750 174 E HN 0.488 nan 8.360 nan 0.000 0.477 175 A N 0.117 122.976 122.820 0.064 0.000 1.872 175 A HA -0.188 4.207 4.320 0.125 0.000 0.214 175 A C 2.266 179.968 177.584 0.198 0.000 1.187 175 A CA 1.577 53.673 52.037 0.098 0.000 0.614 175 A CB -0.909 18.118 19.000 0.045 0.000 0.826 175 A HN 0.456 nan 8.150 nan 0.000 0.442 176 H N 0.101 119.254 119.070 0.138 0.000 2.319 176 H HA -0.068 4.563 4.556 0.126 0.000 0.299 176 H C 2.331 177.808 175.328 0.248 0.000 1.092 176 H CA 1.961 58.136 56.048 0.212 0.000 1.302 176 H CB -0.103 29.668 29.762 0.015 0.000 1.373 176 H HN 0.439 nan 8.280 nan 0.000 0.497 177 R N 0.187 120.872 120.500 0.308 0.000 2.080 177 R HA -0.153 4.262 4.340 0.125 0.000 0.236 177 R C 2.691 179.100 176.300 0.181 0.000 1.137 177 R CA 1.847 58.071 56.100 0.206 0.000 0.943 177 R CB -0.169 30.194 30.300 0.105 0.000 0.846 177 R HN 0.518 nan 8.270 nan 0.000 0.431 178 Q N -0.183 119.716 119.800 0.165 0.000 2.119 178 Q HA -0.106 4.309 4.340 0.125 0.000 0.201 178 Q C 2.199 178.307 176.000 0.179 0.000 0.972 178 Q CA 1.223 57.115 55.803 0.147 0.000 0.847 178 Q CB 0.097 28.907 28.738 0.122 0.000 0.903 178 Q HN 0.174 nan 8.270 nan 0.000 0.433 179 V N 1.849 121.885 119.914 0.203 0.000 2.270 179 V HA -0.286 3.910 4.120 0.125 0.000 0.245 179 V C 2.459 178.686 176.094 0.222 0.000 1.043 179 V CA 2.218 64.644 62.300 0.210 0.000 1.014 179 V CB -0.686 31.218 31.823 0.136 0.000 0.645 179 V HN 0.454 nan 8.190 nan 0.000 0.447 180 R N 0.511 121.182 120.500 0.285 0.000 2.115 180 R HA -0.164 4.252 4.340 0.125 0.000 0.230 180 R C 2.209 178.543 176.300 0.057 0.000 1.111 180 R CA 1.501 57.761 56.100 0.266 0.000 0.976 180 R CB -0.515 30.082 30.300 0.495 0.000 0.870 180 R HN 0.304 nan 8.270 nan 0.000 0.445 181 K N 0.738 121.194 120.400 0.093 0.000 2.097 181 K HA -0.204 4.192 4.320 0.125 0.000 0.206 181 K C 1.832 178.473 176.600 0.069 0.000 1.049 181 K CA 1.341 57.657 56.287 0.048 0.000 0.933 181 K CB -0.438 32.115 32.500 0.087 0.000 0.717 181 K HN 0.313 nan 8.250 nan 0.000 0.442 182 Y N 1.282 121.585 120.300 0.006 0.000 2.242 182 Y HA -0.138 4.487 4.550 0.125 0.000 0.291 182 Y C 1.962 177.744 175.900 -0.197 0.000 1.137 182 Y CA 1.022 59.151 58.100 0.049 0.000 1.181 182 Y CB -0.324 38.239 38.460 0.171 0.000 0.989 182 Y HN -0.184 nan 8.280 nan 0.000 0.527 183 V N 0.562 120.195 119.914 -0.468 0.000 2.358 183 V HA -0.342 3.853 4.120 0.125 0.000 0.246 183 V C 2.353 177.822 176.094 -1.042 0.000 1.047 183 V CA 2.284 63.889 62.300 -1.158 0.000 1.035 183 V CB -0.688 30.822 31.823 -0.522 0.000 0.658 183 V HN 0.423 nan 8.190 nan 0.000 0.452 184 M N 0.745 120.067 119.600 -0.463 0.000 2.460 184 M HA -0.108 4.447 4.480 0.125 0.000 0.263 184 M C 2.199 178.360 176.300 -0.232 0.000 1.071 184 M CA 1.678 56.807 55.300 -0.283 0.000 1.096 184 M CB -0.396 32.080 32.600 -0.206 0.000 1.408 184 M HN 0.565 nan 8.290 nan 0.000 0.463 185 S N -0.018 115.513 115.700 -0.282 0.000 2.470 185 S HA -0.055 4.490 4.470 0.125 0.000 0.225 185 S C 1.407 176.010 174.600 0.006 0.000 1.006 185 S CA 0.101 58.253 58.200 -0.080 0.000 0.934 185 S CB -0.356 62.869 63.200 0.041 0.000 0.778 185 S HN 0.805 nan 8.310 nan 0.000 0.517 186 W N 0.016 121.284 121.300 -0.054 0.000 2.555 186 W HA 0.508 5.243 4.660 0.126 0.000 0.324 186 W C 0.142 176.670 176.519 0.015 0.000 0.973 186 W CA -0.908 56.413 57.345 -0.040 0.000 1.481 186 W CB -0.257 29.127 29.460 -0.127 0.000 1.064 186 W HN 0.092 nan 8.180 nan 0.000 0.543 187 I N 4.398 124.891 120.570 -0.128 0.000 2.598 187 I HA 0.047 4.292 4.170 0.125 0.000 0.284 187 I C -0.287 176.017 176.117 0.313 0.000 1.140 187 I CA 1.043 62.409 61.300 0.110 0.000 1.420 187 I CB 0.434 38.382 38.000 -0.085 0.000 1.387 187 I HN -0.194 nan 8.210 nan 0.000 0.553 188 K N 8.169 128.724 120.400 0.259 0.000 2.532 188 K HA 0.500 4.895 4.320 0.125 0.000 0.265 188 K C -2.711 173.802 176.600 -0.145 0.000 0.948 188 K CA -1.593 54.694 56.287 0.000 0.000 0.842 188 K CB 1.740 34.259 32.500 0.031 0.000 1.392 188 K HN 0.283 nan 8.250 nan 0.000 0.436 189 P HA 0.072 nan 4.420 nan 0.000 0.272 189 P C 0.557 177.801 177.300 -0.094 0.000 1.223 189 P CA 0.653 63.601 63.100 -0.253 0.000 0.784 189 P CB 0.695 32.199 31.700 -0.327 0.000 0.923 190 G N 1.066 109.852 108.800 -0.024 0.000 2.284 190 G HA2 -0.198 3.837 3.960 0.125 0.000 0.216 190 G HA3 -0.198 3.837 3.960 0.125 0.000 0.216 190 G C 0.173 175.089 174.900 0.027 0.000 1.009 190 G CA -0.214 44.886 45.100 0.001 0.000 0.625 190 G HN 0.470 nan 8.290 nan 0.000 0.501 191 M N 2.768 122.396 119.600 0.047 0.000 2.235 191 M HA 0.442 4.997 4.480 0.125 0.000 0.351 191 M C 1.203 177.553 176.300 0.084 0.000 1.178 191 M CA 0.305 55.650 55.300 0.073 0.000 1.143 191 M CB 1.043 33.719 32.600 0.126 0.000 1.530 191 M HN 0.432 nan 8.290 nan 0.000 0.461 192 T N -0.307 114.294 114.554 0.077 0.000 2.899 192 T HA 0.206 4.631 4.350 0.125 0.000 0.295 192 T C 1.240 176.008 174.700 0.113 0.000 1.033 192 T CA -0.934 61.217 62.100 0.086 0.000 1.084 192 T CB 0.832 69.743 68.868 0.072 0.000 0.979 192 T HN 0.564 nan 8.240 nan 0.000 0.532 193 M N 1.181 120.860 119.600 0.132 0.000 2.202 193 M HA 0.014 4.570 4.480 0.125 0.000 0.262 193 M C 2.073 178.444 176.300 0.119 0.000 1.063 193 M CA 1.196 56.588 55.300 0.153 0.000 1.097 193 M CB -1.520 31.211 32.600 0.218 0.000 1.382 193 M HN 0.696 nan 8.290 nan 0.000 0.413 194 I N -0.298 120.332 120.570 0.099 0.000 2.233 194 I HA -0.260 3.985 4.170 0.125 0.000 0.243 194 I C 2.255 178.419 176.117 0.077 0.000 1.093 194 I CA 1.102 62.450 61.300 0.080 0.000 1.380 194 I CB -0.348 37.696 38.000 0.072 0.000 1.067 194 I HN 0.345 nan 8.210 nan 0.000 0.413 195 E N 1.023 121.264 120.200 0.068 0.000 2.058 195 E HA -0.234 4.191 4.350 0.125 0.000 0.194 195 E C 2.242 178.874 176.600 0.054 0.000 0.997 195 E CA 1.465 57.887 56.400 0.037 0.000 0.801 195 E CB -0.097 29.616 29.700 0.022 0.000 0.746 195 E HN 0.464 nan 8.360 nan 0.000 0.450 196 I N 0.541 121.197 120.570 0.143 0.000 2.099 196 I HA -0.354 3.892 4.170 0.125 0.000 0.239 196 I C 2.526 178.796 176.117 0.255 0.000 1.066 196 I CA 0.906 62.379 61.300 0.288 0.000 1.324 196 I CB -0.403 37.770 38.000 0.288 0.000 1.037 196 I HN 0.265 nan 8.210 nan 0.000 0.401 197 C N 0.625 120.022 119.300 0.162 0.000 2.425 197 C HA -0.134 4.401 4.460 0.125 0.000 0.277 197 C C 2.679 177.752 174.990 0.138 0.000 1.280 197 C CA 0.819 59.918 59.018 0.134 0.000 1.744 197 C CB -1.119 26.675 27.740 0.089 0.000 1.989 197 C HN 0.492 nan 8.230 nan 0.000 0.491 198 E N 0.451 120.719 120.200 0.113 0.000 2.152 198 E HA -0.194 4.232 4.350 0.125 0.000 0.192 198 E C 2.198 178.836 176.600 0.063 0.000 0.983 198 E CA 0.781 57.238 56.400 0.096 0.000 0.818 198 E CB -0.145 29.596 29.700 0.069 0.000 0.758 198 E HN 0.591 nan 8.360 nan 0.000 0.467 199 K N 1.064 121.479 120.400 0.025 0.000 2.062 199 K HA -0.093 4.302 4.320 0.125 0.000 0.205 199 K C 2.259 178.949 176.600 0.151 0.000 1.051 199 K CA 0.504 56.758 56.287 -0.054 0.000 0.941 199 K CB -0.005 32.219 32.500 -0.460 0.000 0.719 199 K HN 0.082 nan 8.250 nan 0.000 0.440 200 L N 1.346 122.729 121.223 0.266 0.000 1.994 200 L HA -0.191 4.224 4.340 0.125 0.000 0.208 200 L C 1.877 178.788 176.870 0.069 0.000 1.071 200 L CA 1.710 56.682 54.840 0.220 0.000 0.745 200 L CB -0.175 41.924 42.059 0.066 0.000 0.892 200 L HN 0.221 nan 8.230 nan 0.000 0.431 201 E N -0.271 119.974 120.200 0.075 0.000 2.204 201 E HA -0.231 4.194 4.350 0.125 0.000 0.195 201 E C 1.655 178.281 176.600 0.043 0.000 0.990 201 E CA 1.228 57.671 56.400 0.072 0.000 0.821 201 E CB -0.068 29.734 29.700 0.170 0.000 0.750 201 E HN 0.567 nan 8.360 nan 0.000 0.477 202 D N -0.023 120.411 120.400 0.057 0.000 2.178 202 D HA -0.127 4.589 4.640 0.125 0.000 0.202 202 D C 1.902 178.219 176.300 0.029 0.000 0.974 202 D CA 0.623 54.642 54.000 0.031 0.000 0.841 202 D CB -0.379 40.439 40.800 0.029 0.000 0.953 202 D HN 0.197 nan 8.370 nan 0.000 0.478 203 C N -0.155 119.190 119.300 0.076 0.000 2.500 203 C HA -0.012 4.523 4.460 0.125 0.000 0.279 203 C C 2.939 177.943 174.990 0.023 0.000 1.288 203 C CA 1.159 60.209 59.018 0.052 0.000 1.710 203 C CB -0.895 26.948 27.740 0.172 0.000 2.052 203 C HN 0.226 nan 8.230 nan 0.000 0.488 204 S N -0.197 115.516 115.700 0.022 0.000 2.400 204 S HA -0.145 4.400 4.470 0.125 0.000 0.232 204 S C 2.101 176.698 174.600 -0.006 0.000 1.025 204 S CA 1.361 59.571 58.200 0.016 0.000 0.993 204 S CB -0.408 62.794 63.200 0.004 0.000 0.808 204 S HN 0.710 nan 8.310 nan 0.000 0.478 205 R N 0.271 120.755 120.500 -0.026 0.000 2.093 205 R HA 0.073 4.488 4.340 0.125 0.000 0.224 205 R C 2.423 178.694 176.300 -0.048 0.000 1.101 205 R CA 1.106 57.172 56.100 -0.057 0.000 0.979 205 R CB -0.140 30.116 30.300 -0.072 0.000 0.877 205 R HN 0.384 nan 8.270 nan 0.000 0.441 206 K N 0.560 120.941 120.400 -0.033 0.000 2.076 206 K HA 0.019 4.414 4.320 0.125 0.000 0.204 206 K C 2.066 178.654 176.600 -0.021 0.000 1.051 206 K CA 0.855 57.124 56.287 -0.030 0.000 0.949 206 K CB 0.031 32.512 32.500 -0.032 0.000 0.726 206 K HN 0.107 nan 8.250 nan 0.000 0.443 207 L N 0.429 121.645 121.223 -0.012 0.000 2.201 207 L HA -0.096 4.319 4.340 0.125 0.000 0.212 207 L C 2.096 178.962 176.870 -0.006 0.000 1.105 207 L CA 0.610 55.454 54.840 0.006 0.000 0.775 207 L CB -0.165 41.910 42.059 0.027 0.000 0.913 207 L HN 0.144 nan 8.230 nan 0.000 0.440 208 I N -0.078 120.473 120.570 -0.032 0.000 3.793 208 I HA -0.036 4.209 4.170 0.125 0.000 0.315 208 I C 1.172 177.239 176.117 -0.083 0.000 1.275 208 I CA 0.236 61.491 61.300 -0.075 0.000 1.214 208 I CB -0.236 37.702 38.000 -0.102 0.000 1.018 208 I HN 0.108 nan 8.210 nan 0.000 0.439 209 K N 2.218 122.586 120.400 -0.054 0.000 3.257 209 K HA -0.267 4.128 4.320 0.125 0.000 0.270 209 K C 0.180 176.739 176.600 -0.068 0.000 0.984 209 K CA 0.561 56.820 56.287 -0.047 0.000 0.739 209 K CB -1.263 31.221 32.500 -0.025 0.000 1.351 209 K HN 0.546 nan 8.250 nan 0.000 0.463 210 E N 1.061 121.210 120.200 -0.084 0.000 3.131 210 E HA -0.223 4.203 4.350 0.125 0.000 0.258 210 E C -0.496 176.059 176.600 -0.076 0.000 0.901 210 E CA 0.881 57.221 56.400 -0.099 0.000 0.964 210 E CB 0.161 29.797 29.700 -0.106 0.000 0.903 210 E HN 0.446 nan 8.360 nan 0.000 0.537 211 N N 4.014 122.673 118.700 -0.070 0.000 2.675 211 N HA 0.222 5.037 4.740 0.125 0.000 0.254 211 N C 0.280 175.774 175.510 -0.026 0.000 1.224 211 N CA 0.087 53.110 53.050 -0.045 0.000 0.777 211 N CB 0.501 38.969 38.487 -0.032 0.000 1.256 211 N HN 0.739 nan 8.380 nan 0.000 0.531 212 G N 2.085 110.859 108.800 -0.043 0.000 2.652 212 G HA2 -0.339 3.696 3.960 0.125 0.000 0.318 212 G HA3 -0.339 3.696 3.960 0.125 0.000 0.318 212 G C 0.590 175.504 174.900 0.024 0.000 1.295 212 G CA 0.573 45.649 45.100 -0.041 0.000 0.999 212 G HN 0.485 nan 8.290 nan 0.000 0.548 213 L N 0.963 122.213 121.223 0.047 0.000 2.611 213 L HA 0.202 4.618 4.340 0.125 0.000 0.229 213 L C 2.221 179.286 176.870 0.326 0.000 1.137 213 L CA 0.617 55.552 54.840 0.158 0.000 0.901 213 L CB -0.254 41.795 42.059 -0.017 0.000 1.098 213 L HN 0.459 nan 8.230 nan 0.000 0.456 214 N N 0.220 119.035 118.700 0.191 0.000 2.395 214 N HA 0.157 4.972 4.740 0.125 0.000 0.175 214 N C 0.311 175.873 175.510 0.087 0.000 1.029 214 N CA 0.502 53.655 53.050 0.171 0.000 0.897 214 N CB 0.456 38.986 38.487 0.072 0.000 0.991 214 N HN 0.258 nan 8.380 nan 0.000 0.441 215 A N -0.662 122.137 122.820 -0.035 0.000 2.517 215 A HA 0.787 5.182 4.320 0.125 0.000 0.297 215 A C -0.255 177.123 177.584 -0.345 0.000 1.050 215 A CA -0.128 51.735 52.037 -0.290 0.000 0.694 215 A CB 1.095 19.992 19.000 -0.171 0.000 1.277 215 A HN 0.225 nan 8.150 nan 0.000 0.400 216 G N -0.167 108.278 108.800 -0.591 0.000 2.367 216 G HA2 0.466 4.501 3.960 0.125 0.000 0.272 216 G HA3 0.466 4.501 3.960 0.125 0.000 0.272 216 G C -1.525 173.254 174.900 -0.201 0.000 1.271 216 G CA -0.693 44.231 45.100 -0.293 0.000 0.893 216 G HN 1.064 nan 8.290 nan 0.000 0.485 217 L N 1.322 122.517 121.223 -0.047 0.000 2.281 217 L HA 0.516 4.931 4.340 0.125 0.000 0.285 217 L C 1.761 178.776 176.870 0.240 0.000 1.074 217 L CA -0.114 54.755 54.840 0.048 0.000 0.817 217 L CB 1.297 43.337 42.059 -0.031 0.000 1.168 217 L HN 0.828 nan 8.230 nan 0.000 0.434 218 A N 4.928 127.839 122.820 0.152 0.000 1.930 218 A HA 0.071 4.466 4.320 0.125 0.000 0.217 218 A C 0.567 178.314 177.584 0.270 0.000 1.175 218 A CA 1.176 53.322 52.037 0.182 0.000 0.627 218 A CB -0.149 18.863 19.000 0.019 0.000 0.815 218 A HN 0.728 nan 8.150 nan 0.000 0.443 219 F N -5.306 114.859 119.950 0.358 0.000 2.741 219 F HA 0.673 5.275 4.527 0.125 0.000 0.313 219 F C -3.409 172.529 175.800 0.229 0.000 1.153 219 F CA -3.001 55.132 58.000 0.220 0.000 0.931 219 F CB 0.313 39.340 39.000 0.045 0.000 1.335 219 F HN -0.317 nan 8.300 nan 0.000 0.460 220 P HA 0.114 nan 4.420 nan 0.000 0.269 220 P C -0.542 176.815 177.300 0.095 0.000 1.217 220 P CA -0.033 62.776 63.100 -0.485 0.000 0.783 220 P CB 0.518 31.543 31.700 -1.125 0.000 0.898 221 T N 2.006 116.623 114.554 0.105 0.000 2.775 221 T HA 0.315 4.740 4.350 0.125 0.000 0.287 221 T C 0.801 175.592 174.700 0.151 0.000 0.909 221 T CA -0.153 62.081 62.100 0.224 0.000 1.081 221 T CB -0.458 68.510 68.868 0.167 0.000 0.891 221 T HN 0.472 nan 8.240 nan 0.000 0.544 222 G N 1.253 110.197 108.800 0.241 0.000 2.403 222 G HA2 0.391 4.426 3.960 0.125 0.000 0.259 222 G HA3 0.391 4.426 3.960 0.125 0.000 0.259 222 G C 0.620 175.585 174.900 0.108 0.000 1.244 222 G CA -0.731 44.478 45.100 0.181 0.000 0.849 222 G HN 0.963 nan 8.290 nan 0.000 0.532 223 C N 0.446 119.808 119.300 0.104 0.000 3.254 223 C HA 0.500 5.036 4.460 0.125 0.000 0.264 223 C C 0.556 175.688 174.990 0.238 0.000 2.396 223 C CA -1.247 57.837 59.018 0.111 0.000 1.468 223 C CB -1.269 26.538 27.740 0.111 0.000 2.871 223 C HN 0.570 nan 8.230 nan 0.000 0.480 224 S N 1.815 117.644 115.700 0.215 0.000 2.558 224 S HA 0.326 4.872 4.470 0.125 0.000 0.293 224 S C 0.004 174.609 174.600 0.008 0.000 1.292 224 S CA 0.351 58.650 58.200 0.165 0.000 1.063 224 S CB 0.396 63.624 63.200 0.047 0.000 0.831 224 S HN 0.660 nan 8.310 nan 0.000 0.499 225 L N 3.361 124.527 121.223 -0.095 0.000 2.334 225 L HA 0.401 4.816 4.340 0.125 0.000 0.275 225 L C 1.124 177.917 176.870 -0.128 0.000 1.036 225 L CA -0.944 53.833 54.840 -0.105 0.000 0.807 225 L CB 0.571 42.560 42.059 -0.116 0.000 1.231 225 L HN 0.678 nan 8.230 nan 0.000 0.438 226 N N 2.338 120.977 118.700 -0.101 0.000 1.482 226 N HA -0.363 4.452 4.740 0.125 0.000 0.143 226 N C 1.020 176.443 175.510 -0.144 0.000 0.494 226 N CA 2.320 55.314 53.050 -0.093 0.000 1.128 226 N CB -0.988 37.457 38.487 -0.070 0.000 1.360 226 N HN 0.956 nan 8.380 nan 0.000 0.441 227 N N 1.919 120.506 118.700 -0.188 0.000 2.453 227 N HA -0.052 4.763 4.740 0.125 0.000 0.183 227 N C 0.183 175.574 175.510 -0.198 0.000 1.041 227 N CA 0.798 53.725 53.050 -0.204 0.000 0.900 227 N CB -0.596 37.767 38.487 -0.207 0.000 0.961 227 N HN 0.435 nan 8.380 nan 0.000 0.443 228 c N 1.149 119.636 118.600 -0.187 0.000 2.394 228 c HA 0.606 5.251 4.570 0.125 0.000 0.362 228 c C 1.794 175.790 174.090 -0.158 0.000 1.268 228 c CA -0.566 55.648 56.329 -0.192 0.000 1.828 228 c CB 0.073 42.469 42.510 -0.189 0.000 2.442 228 c HN 0.516 nan 8.230 nan 0.000 0.549 229 A N 2.909 125.615 122.820 -0.190 0.000 1.943 229 A HA 0.605 5.000 4.320 0.125 0.000 0.213 229 A C 0.980 178.508 177.584 -0.094 0.000 1.181 229 A CA 1.158 53.112 52.037 -0.138 0.000 0.653 229 A CB -0.001 18.845 19.000 -0.258 0.000 0.833 229 A HN 1.147 nan 8.150 nan 0.000 0.451 230 A N -3.342 119.358 122.820 -0.201 0.000 2.599 230 A HA 0.591 4.986 4.320 0.125 0.000 0.290 230 A C 0.045 177.539 177.584 -0.151 0.000 1.101 230 A CA 0.101 52.033 52.037 -0.175 0.000 0.674 230 A CB -0.125 18.666 19.000 -0.347 0.000 1.277 230 A HN 0.692 nan 8.150 nan 0.000 0.419 231 H N -2.230 116.707 119.070 -0.221 0.000 2.936 231 H HA -0.226 4.405 4.556 0.125 0.000 0.276 231 H C -0.745 174.175 175.328 -0.681 0.000 1.216 231 H CA 1.339 57.044 56.048 -0.571 0.000 1.132 231 H CB -1.415 28.033 29.762 -0.522 0.000 1.303 231 H HN 0.751 nan 8.280 nan 0.000 0.370 232 Y N 0.833 121.001 120.300 -0.220 0.000 2.328 232 Y HA 0.515 5.140 4.550 0.125 0.000 0.337 232 Y C -0.433 175.503 175.900 0.061 0.000 0.966 232 Y CA -0.306 57.726 58.100 -0.114 0.000 1.136 232 Y CB 2.026 40.440 38.460 -0.077 0.000 1.170 232 Y HN 0.131 nan 8.280 nan 0.000 0.470 233 T N 8.640 122.717 114.554 -0.795 0.000 2.933 233 T HA 0.457 4.882 4.350 0.125 0.000 0.305 233 T C -3.118 171.117 174.700 -0.776 0.000 1.092 233 T CA -2.058 59.653 62.100 -0.647 0.000 1.008 233 T CB 1.575 70.323 68.868 -0.199 0.000 1.102 233 T HN 0.531 nan 8.240 nan 0.000 0.469 234 P HA 0.247 nan 4.420 nan 0.000 0.271 234 P C -0.739 176.517 177.300 -0.073 0.000 1.218 234 P CA -0.372 62.609 63.100 -0.198 0.000 0.780 234 P CB 0.643 32.333 31.700 -0.017 0.000 0.901 235 N N 0.139 118.850 118.700 0.018 0.000 2.477 235 N HA 0.361 5.177 4.740 0.125 0.000 0.284 235 N C -0.138 175.419 175.510 0.078 0.000 1.182 235 N CA -0.531 52.556 53.050 0.062 0.000 0.949 235 N CB 1.140 39.685 38.487 0.096 0.000 1.204 235 N HN 0.426 nan 8.380 nan 0.000 0.526 236 A N -0.289 122.588 122.820 0.095 0.000 2.567 236 A HA 0.383 4.778 4.320 0.125 0.000 0.240 236 A C 1.320 178.948 177.584 0.074 0.000 1.053 236 A CA 1.009 53.099 52.037 0.088 0.000 0.755 236 A CB -0.819 18.241 19.000 0.100 0.000 0.978 236 A HN 0.955 nan 8.150 nan 0.000 0.507 237 G N 1.389 110.229 108.800 0.067 0.000 2.217 237 G HA2 -0.219 3.816 3.960 0.125 0.000 0.246 237 G HA3 -0.219 3.816 3.960 0.125 0.000 0.246 237 G C 0.186 175.126 174.900 0.065 0.000 0.990 237 G CA 0.366 45.501 45.100 0.059 0.000 0.627 237 G HN 1.045 nan 8.290 nan 0.000 0.522 238 D N 1.783 122.231 120.400 0.080 0.000 2.382 238 D HA 0.346 5.061 4.640 0.125 0.000 0.259 238 D C 1.793 178.145 176.300 0.088 0.000 1.224 238 D CA 0.991 55.050 54.000 0.098 0.000 0.894 238 D CB 0.807 41.689 40.800 0.138 0.000 1.127 238 D HN 0.399 nan 8.370 nan 0.000 0.487 239 T N -0.169 114.430 114.554 0.074 0.000 3.122 239 T HA 0.061 4.486 4.350 0.125 0.000 0.250 239 T C 0.788 175.528 174.700 0.066 0.000 1.067 239 T CA -0.442 61.695 62.100 0.063 0.000 0.966 239 T CB -0.210 68.687 68.868 0.047 0.000 1.002 239 T HN 0.211 nan 8.240 nan 0.000 0.542 240 T N 2.765 117.368 114.554 0.083 0.000 2.905 240 T HA 0.299 4.725 4.350 0.125 0.000 0.299 240 T C -0.091 174.658 174.700 0.082 0.000 1.024 240 T CA -0.046 62.100 62.100 0.077 0.000 1.151 240 T CB 0.648 69.573 68.868 0.095 0.000 0.987 240 T HN 0.169 nan 8.240 nan 0.000 0.535 241 V N 4.819 124.772 119.914 0.065 0.000 2.448 241 V HA 0.305 4.500 4.120 0.125 0.000 0.295 241 V C 0.056 176.190 176.094 0.068 0.000 1.025 241 V CA -1.035 61.304 62.300 0.065 0.000 0.859 241 V CB 1.754 33.606 31.823 0.048 0.000 0.988 241 V HN 0.714 nan 8.190 nan 0.000 0.431 242 L N 5.961 127.234 121.223 0.083 0.000 2.513 242 L HA 0.195 4.610 4.340 0.125 0.000 0.272 242 L C 0.276 177.181 176.870 0.058 0.000 1.187 242 L CA 0.982 55.879 54.840 0.095 0.000 0.895 242 L CB 0.237 42.373 42.059 0.129 0.000 1.147 242 L HN 0.634 nan 8.230 nan 0.000 0.483 243 Q N 3.428 123.278 119.800 0.083 0.000 2.241 243 Q HA 0.058 4.473 4.340 0.125 0.000 0.262 243 Q C 0.247 176.318 176.000 0.118 0.000 1.014 243 Q CA -0.496 55.359 55.803 0.086 0.000 0.885 243 Q CB 0.829 29.630 28.738 0.105 0.000 1.311 243 Q HN 0.725 nan 8.270 nan 0.000 0.461 244 Y N 1.229 121.531 120.300 0.002 0.000 2.333 244 Y HA -0.183 4.443 4.550 0.125 0.000 0.290 244 Y C 0.714 176.749 175.900 0.224 0.000 1.144 244 Y CA 1.889 60.016 58.100 0.044 0.000 1.228 244 Y CB 0.458 38.924 38.460 0.010 0.000 0.985 244 Y HN 0.539 nan 8.280 nan 0.000 0.542 245 D N 0.101 120.569 120.400 0.113 0.000 2.340 245 D HA 0.035 4.750 4.640 0.125 0.000 0.217 245 D C -0.468 175.980 176.300 0.246 0.000 1.081 245 D CA 0.223 54.292 54.000 0.116 0.000 0.842 245 D CB -0.098 40.806 40.800 0.173 0.000 0.934 245 D HN 0.319 nan 8.370 nan 0.000 0.511 246 D N 0.619 121.139 120.400 0.200 0.000 2.304 246 D HA 0.215 4.930 4.640 0.125 0.000 0.247 246 D C 0.140 176.454 176.300 0.024 0.000 1.089 246 D CA -0.240 53.840 54.000 0.134 0.000 0.910 246 D CB 1.915 42.795 40.800 0.132 0.000 1.199 246 D HN 0.036 nan 8.370 nan 0.000 0.426 247 I N 1.950 122.433 120.570 -0.144 0.000 2.405 247 I HA 0.201 4.446 4.170 0.125 0.000 0.280 247 I C -1.107 174.892 176.117 -0.196 0.000 1.027 247 I CA -0.523 60.584 61.300 -0.321 0.000 1.161 247 I CB 0.420 38.029 38.000 -0.652 0.000 1.300 247 I HN 0.273 nan 8.210 nan 0.000 0.463 248 C N 7.529 126.735 119.300 -0.157 0.000 2.273 248 C HA 0.530 5.065 4.460 0.125 0.000 0.328 248 C C -0.050 174.814 174.990 -0.211 0.000 1.275 248 C CA -0.583 58.363 59.018 -0.120 0.000 1.704 248 C CB 0.093 27.817 27.740 -0.026 0.000 2.326 248 C HN 0.703 nan 8.230 nan 0.000 0.517 249 K N 6.138 126.417 120.400 -0.200 0.000 2.267 249 K HA 0.472 4.867 4.320 0.125 0.000 0.282 249 K C -0.183 176.248 176.600 -0.282 0.000 1.078 249 K CA -0.080 56.030 56.287 -0.294 0.000 0.903 249 K CB 0.280 32.651 32.500 -0.214 0.000 1.111 249 K HN 0.572 nan 8.250 nan 0.000 0.475 250 I N 3.163 123.416 120.570 -0.529 0.000 2.308 250 I HA 0.092 4.337 4.170 0.125 0.000 0.293 250 I C -0.279 175.662 176.117 -0.292 0.000 1.078 250 I CA -0.219 60.811 61.300 -0.450 0.000 1.292 250 I CB 0.611 38.125 38.000 -0.809 0.000 1.423 250 I HN 0.528 nan 8.210 nan 0.000 0.493 251 D N 8.670 129.093 120.400 0.039 0.000 2.420 251 D HA 0.396 5.111 4.640 0.125 0.000 0.255 251 D C -0.933 175.667 176.300 0.501 0.000 1.185 251 D CA -0.253 53.858 54.000 0.185 0.000 0.904 251 D CB 0.631 41.494 40.800 0.105 0.000 1.102 251 D HN 0.242 nan 8.370 nan 0.000 0.534 252 F N 0.757 120.948 119.950 0.401 0.000 2.620 252 F HA 0.948 5.551 4.527 0.126 0.000 0.320 252 F C -0.142 175.739 175.800 0.135 0.000 1.069 252 F CA -1.025 57.166 58.000 0.318 0.000 0.953 252 F CB 1.699 40.759 39.000 0.100 0.000 1.322 252 F HN 0.196 nan 8.300 nan 0.000 0.479 253 G N -0.007 108.404 108.800 -0.648 0.000 2.659 253 G HA2 0.595 4.631 3.960 0.125 0.000 0.296 253 G HA3 0.595 4.631 3.960 0.125 0.000 0.296 253 G C -1.579 173.171 174.900 -0.251 0.000 1.369 253 G CA -0.713 43.982 45.100 -0.676 0.000 0.937 253 G HN 0.986 nan 8.290 nan 0.000 0.485 254 T N -1.594 112.945 114.554 -0.024 0.000 2.930 254 T HA 0.829 5.254 4.350 0.125 0.000 0.290 254 T C -0.542 174.183 174.700 0.043 0.000 1.052 254 T CA -0.810 61.300 62.100 0.017 0.000 1.017 254 T CB 1.989 70.890 68.868 0.055 0.000 1.137 254 T HN 1.411 nan 8.240 nan 0.000 0.511 255 H N -0.940 118.094 119.070 -0.060 0.000 3.079 255 H HA 0.682 5.313 4.556 0.125 0.000 0.356 255 H C -2.043 173.204 175.328 -0.136 0.000 1.221 255 H CA -1.328 54.648 56.048 -0.119 0.000 1.185 255 H CB 0.934 30.628 29.762 -0.113 0.000 1.882 255 H HN 0.615 nan 8.280 nan 0.000 0.543 256 I N 2.470 122.960 120.570 -0.133 0.000 2.447 256 I HA 0.248 4.493 4.170 0.125 0.000 0.287 256 I C 0.220 176.302 176.117 -0.059 0.000 1.023 256 I CA -0.425 60.788 61.300 -0.146 0.000 1.083 256 I CB 1.235 39.117 38.000 -0.196 0.000 1.245 256 I HN 1.005 nan 8.210 nan 0.000 0.434 257 S N 4.477 120.211 115.700 0.055 0.000 3.581 257 S HA -0.218 4.327 4.470 0.125 0.000 0.354 257 S C 1.318 175.696 174.600 -0.370 0.000 1.059 257 S CA 1.166 59.377 58.200 0.019 0.000 1.060 257 S CB -1.180 62.005 63.200 -0.026 0.000 0.908 257 S HN 1.414 nan 8.310 nan 0.000 0.475 258 G N -0.033 108.365 108.800 -0.669 0.000 2.179 258 G HA2 -0.318 3.717 3.960 0.125 0.000 0.260 258 G HA3 -0.318 3.717 3.960 0.125 0.000 0.260 258 G C -0.094 174.371 174.900 -0.726 0.000 0.977 258 G CA 0.177 44.364 45.100 -1.522 0.000 0.641 258 G HN 0.550 nan 8.290 nan 0.000 0.533 259 R N 0.723 120.884 120.500 -0.566 0.000 2.325 259 R HA 0.423 4.838 4.340 0.125 0.000 0.323 259 R C 0.761 176.742 176.300 -0.533 0.000 1.177 259 R CA -0.497 55.064 56.100 -0.899 0.000 1.018 259 R CB -0.325 29.186 30.300 -1.315 0.000 1.070 259 R HN 0.465 nan 8.270 nan 0.000 0.495 260 I N 3.763 124.226 120.570 -0.177 0.000 2.441 260 I HA 0.125 4.370 4.170 0.125 0.000 0.287 260 I C 0.581 176.868 176.117 0.284 0.000 1.049 260 I CA -0.201 61.165 61.300 0.109 0.000 1.381 260 I CB 0.783 38.887 38.000 0.172 0.000 1.409 260 I HN 0.173 nan 8.210 nan 0.000 0.523 261 I N 5.630 126.322 120.570 0.205 0.000 2.337 261 I HA 0.170 4.415 4.170 0.125 0.000 0.285 261 I C -0.302 175.903 176.117 0.146 0.000 1.041 261 I CA -0.146 61.257 61.300 0.172 0.000 1.199 261 I CB 0.808 38.868 38.000 0.101 0.000 1.370 261 I HN 0.499 nan 8.210 nan 0.000 0.470 262 D N 6.142 126.662 120.400 0.200 0.000 2.412 262 D HA 0.290 5.005 4.640 0.125 0.000 0.224 262 D C -1.045 175.294 176.300 0.066 0.000 1.093 262 D CA 0.050 54.241 54.000 0.318 0.000 0.850 262 D CB 0.970 41.967 40.800 0.327 0.000 1.046 262 D HN 0.496 nan 8.370 nan 0.000 0.507 263 C N 3.679 122.952 119.300 -0.044 0.000 2.782 263 C HA 0.951 5.486 4.460 0.125 0.000 0.328 263 C C -1.248 173.758 174.990 0.026 0.000 1.145 263 C CA -0.075 58.812 59.018 -0.219 0.000 1.358 263 C CB 0.331 27.592 27.740 -0.798 0.000 1.841 263 C HN 0.757 nan 8.230 nan 0.000 0.477 264 A N 3.672 126.533 122.820 0.070 0.000 2.609 264 A HA 0.994 5.389 4.320 0.125 0.000 0.291 264 A C -1.282 176.218 177.584 -0.140 0.000 1.096 264 A CA -0.449 51.602 52.037 0.024 0.000 0.684 264 A CB 1.118 20.048 19.000 -0.117 0.000 1.282 264 A HN 1.734 nan 8.150 nan 0.000 0.412 265 F N -1.623 118.079 119.950 -0.412 0.000 2.664 265 F HA 0.863 5.464 4.527 0.125 0.000 0.317 265 F C -0.361 174.998 175.800 -0.736 0.000 1.108 265 F CA -0.807 56.687 58.000 -0.845 0.000 0.957 265 F CB 1.352 39.854 39.000 -0.829 0.000 1.365 265 F HN 0.395 nan 8.300 nan 0.000 0.475 266 T N 1.720 115.787 114.554 -0.812 0.000 2.824 266 T HA 0.644 5.069 4.350 0.125 0.000 0.280 266 T C -0.881 173.688 174.700 -0.218 0.000 0.995 266 T CA -0.610 61.157 62.100 -0.556 0.000 1.009 266 T CB 1.760 70.261 68.868 -0.612 0.000 0.955 266 T HN 0.562 nan 8.240 nan 0.000 0.452 267 V N 3.768 123.541 119.914 -0.235 0.000 2.459 267 V HA 0.788 4.983 4.120 0.125 0.000 0.295 267 V C 0.359 176.222 176.094 -0.386 0.000 1.029 267 V CA -0.611 61.545 62.300 -0.240 0.000 0.874 267 V CB 1.703 33.406 31.823 -0.200 0.000 0.985 267 V HN 1.175 nan 8.190 nan 0.000 0.438 268 T N 0.484 114.727 114.554 -0.519 0.000 2.841 268 T HA 0.689 5.114 4.350 0.125 0.000 0.296 268 T C -0.353 173.878 174.700 -0.782 0.000 1.166 268 T CA -0.394 61.417 62.100 -0.480 0.000 1.007 268 T CB 1.838 70.644 68.868 -0.104 0.000 1.253 268 T HN 0.187 nan 8.240 nan 0.000 0.511 269 F N -0.733 119.169 119.950 -0.080 0.000 2.876 269 F HA 0.449 5.051 4.527 0.126 0.000 0.344 269 F C 0.911 176.559 175.800 -0.254 0.000 1.029 269 F CA -0.781 57.157 58.000 -0.103 0.000 1.154 269 F CB 0.565 39.539 39.000 -0.043 0.000 1.040 269 F HN 0.436 nan 8.300 nan 0.000 0.576 270 N N 3.541 122.061 118.700 -0.299 0.000 2.426 270 N HA 0.193 5.008 4.740 0.125 0.000 0.257 270 N C -1.882 173.524 175.510 -0.174 0.000 1.002 270 N CA -2.042 50.799 53.050 -0.348 0.000 0.942 270 N CB 1.610 39.761 38.487 -0.560 0.000 1.112 270 N HN -0.110 nan 8.380 nan 0.000 0.499 271 P HA -0.142 nan 4.420 nan 0.000 0.231 271 P C 0.655 177.889 177.300 -0.111 0.000 1.158 271 P CA 0.928 63.997 63.100 -0.051 0.000 0.763 271 P CB 0.143 31.843 31.700 0.001 0.000 0.805 272 K N -0.733 119.516 120.400 -0.252 0.000 2.442 272 K HA -0.116 4.279 4.320 0.125 0.000 0.198 272 K C 1.140 177.550 176.600 -0.316 0.000 1.042 272 K CA 1.005 57.105 56.287 -0.312 0.000 0.958 272 K CB -0.743 31.492 32.500 -0.441 0.000 0.766 272 K HN 0.219 nan 8.250 nan 0.000 0.474 273 Y N 1.110 121.332 120.300 -0.130 0.000 2.449 273 Y HA 0.082 4.707 4.550 0.125 0.000 0.254 273 Y C 1.284 177.133 175.900 -0.084 0.000 1.140 273 Y CA -0.673 57.340 58.100 -0.145 0.000 1.272 273 Y CB 0.331 38.678 38.460 -0.188 0.000 1.114 273 Y HN 0.044 nan 8.280 nan 0.000 0.525 274 D N 0.103 120.541 120.400 0.063 0.000 2.133 274 D HA -0.228 4.487 4.640 0.125 0.000 0.192 274 D C 2.147 178.474 176.300 0.045 0.000 1.001 274 D CA 2.066 56.092 54.000 0.044 0.000 0.844 274 D CB -0.439 40.375 40.800 0.023 0.000 0.944 274 D HN 0.217 nan 8.370 nan 0.000 0.447 275 T N -0.034 114.552 114.554 0.054 0.000 2.995 275 T HA -0.081 4.344 4.350 0.125 0.000 0.269 275 T C 1.781 176.508 174.700 0.046 0.000 1.091 275 T CA 0.303 62.450 62.100 0.079 0.000 1.128 275 T CB -0.114 68.820 68.868 0.110 0.000 0.891 275 T HN -0.003 nan 8.240 nan 0.000 0.492 276 L N 0.323 121.571 121.223 0.041 0.000 2.131 276 L HA 0.263 4.679 4.340 0.125 0.000 0.206 276 L C 1.883 178.735 176.870 -0.031 0.000 1.087 276 L CA 1.446 56.288 54.840 0.004 0.000 0.767 276 L CB -0.597 41.477 42.059 0.025 0.000 0.917 276 L HN 0.187 nan 8.230 nan 0.000 0.441 277 L N -0.059 121.176 121.223 0.019 0.000 2.093 277 L HA -0.139 4.276 4.340 0.125 0.000 0.208 277 L C 2.560 179.443 176.870 0.022 0.000 1.085 277 L CA 1.653 56.563 54.840 0.118 0.000 0.755 277 L CB -1.002 41.154 42.059 0.163 0.000 0.904 277 L HN 0.321 nan 8.230 nan 0.000 0.435 278 K N -0.568 119.776 120.400 -0.094 0.000 2.057 278 K HA -0.148 4.247 4.320 0.125 0.000 0.206 278 K C 2.126 178.445 176.600 -0.467 0.000 1.050 278 K CA 1.178 57.344 56.287 -0.202 0.000 0.935 278 K CB -0.079 32.385 32.500 -0.060 0.000 0.715 278 K HN 0.263 nan 8.250 nan 0.000 0.439 279 A N 0.589 122.985 122.820 -0.706 0.000 1.892 279 A HA -0.157 4.238 4.320 0.125 0.000 0.218 279 A C 2.222 179.457 177.584 -0.581 0.000 1.188 279 A CA 1.936 53.204 52.037 -1.281 0.000 0.631 279 A CB -0.720 17.838 19.000 -0.737 0.000 0.822 279 A HN 0.183 nan 8.150 nan 0.000 0.447 280 V N 0.097 119.854 119.914 -0.262 0.000 2.379 280 V HA -0.202 3.993 4.120 0.125 0.000 0.245 280 V C 2.511 178.571 176.094 -0.057 0.000 1.044 280 V CA 2.188 64.440 62.300 -0.079 0.000 1.036 280 V CB -0.619 31.232 31.823 0.046 0.000 0.664 280 V HN 0.722 nan 8.190 nan 0.000 0.453 281 K N 0.297 120.565 120.400 -0.220 0.000 2.097 281 K HA -0.275 4.120 4.320 0.125 0.000 0.206 281 K C 1.874 178.285 176.600 -0.315 0.000 1.049 281 K CA 2.104 58.012 56.287 -0.630 0.000 0.933 281 K CB -0.244 31.577 32.500 -1.130 0.000 0.717 281 K HN 0.456 nan 8.250 nan 0.000 0.442 282 D N -0.033 120.218 120.400 -0.248 0.000 2.183 282 D HA -0.034 4.681 4.640 0.125 0.000 0.203 282 D C 1.663 177.921 176.300 -0.071 0.000 0.969 282 D CA 1.148 55.074 54.000 -0.123 0.000 0.842 282 D CB 0.042 40.813 40.800 -0.049 0.000 0.957 282 D HN 0.332 nan 8.370 nan 0.000 0.484 283 A N -0.611 122.154 122.820 -0.092 0.000 1.930 283 A HA -0.117 4.278 4.320 0.125 0.000 0.217 283 A C 2.348 179.911 177.584 -0.035 0.000 1.175 283 A CA 2.009 54.020 52.037 -0.043 0.000 0.627 283 A CB -0.903 18.069 19.000 -0.046 0.000 0.815 283 A HN 0.282 nan 8.150 nan 0.000 0.443 284 T N 0.651 115.180 114.554 -0.043 0.000 2.737 284 T HA -0.113 4.312 4.350 0.125 0.000 0.265 284 T C 1.855 176.549 174.700 -0.010 0.000 1.038 284 T CA 1.390 63.478 62.100 -0.020 0.000 1.144 284 T CB -0.378 68.499 68.868 0.014 0.000 0.866 284 T HN 0.481 nan 8.240 nan 0.000 0.434 285 N N 0.798 119.484 118.700 -0.022 0.000 2.223 285 N HA -0.065 4.750 4.740 0.125 0.000 0.185 285 N C 1.983 177.475 175.510 -0.029 0.000 1.016 285 N CA 1.118 54.155 53.050 -0.020 0.000 0.863 285 N CB -0.529 37.936 38.487 -0.037 0.000 0.983 285 N HN 0.324 nan 8.380 nan 0.000 0.429 286 T N -0.143 114.396 114.554 -0.024 0.000 2.821 286 T HA -0.055 4.370 4.350 0.125 0.000 0.267 286 T C 1.811 176.495 174.700 -0.027 0.000 1.046 286 T CA 1.350 63.439 62.100 -0.019 0.000 1.139 286 T CB -0.400 68.467 68.868 -0.002 0.000 0.871 286 T HN 0.391 nan 8.240 nan 0.000 0.454 287 G N 0.716 109.499 108.800 -0.030 0.000 2.430 287 G HA2 -0.022 4.013 3.960 0.125 0.000 0.216 287 G HA3 -0.022 4.013 3.960 0.125 0.000 0.216 287 G C 1.505 176.371 174.900 -0.057 0.000 1.146 287 G CA 0.124 45.199 45.100 -0.042 0.000 0.793 287 G HN 0.470 nan 8.290 nan 0.000 0.537 288 I N 0.402 120.942 120.570 -0.050 0.000 2.252 288 I HA -0.108 4.137 4.170 0.125 0.000 0.245 288 I C 2.656 178.723 176.117 -0.084 0.000 1.102 288 I CA 1.297 62.556 61.300 -0.067 0.000 1.385 288 I CB -0.117 37.850 38.000 -0.054 0.000 1.064 288 I HN 0.147 nan 8.210 nan 0.000 0.414 289 K N 0.458 120.816 120.400 -0.070 0.000 2.155 289 K HA -0.209 4.186 4.320 0.125 0.000 0.203 289 K C 2.308 178.875 176.600 -0.056 0.000 1.052 289 K CA 1.453 57.698 56.287 -0.070 0.000 0.948 289 K CB -0.146 32.321 32.500 -0.055 0.000 0.728 289 K HN 0.397 nan 8.250 nan 0.000 0.448 290 C N 1.249 120.520 119.300 -0.048 0.000 2.464 290 C HA 0.335 4.870 4.460 0.125 0.000 0.278 290 C C 1.365 176.328 174.990 -0.044 0.000 1.375 290 C CA 0.029 59.024 59.018 -0.038 0.000 1.761 290 C CB -1.040 26.679 27.740 -0.034 0.000 1.944 290 C HN 0.496 nan 8.230 nan 0.000 0.509 291 A N 0.164 122.942 122.820 -0.070 0.000 2.448 291 A HA 0.558 4.953 4.320 0.125 0.000 0.239 291 A C 0.511 178.082 177.584 -0.021 0.000 1.080 291 A CA 0.869 52.849 52.037 -0.095 0.000 0.779 291 A CB -0.441 18.471 19.000 -0.148 0.000 1.026 291 A HN 1.465 nan 8.150 nan 0.000 0.499 292 G N -0.648 108.151 108.800 -0.002 0.000 2.325 292 G HA2 0.416 4.451 3.960 0.125 0.000 0.297 292 G HA3 0.416 4.451 3.960 0.125 0.000 0.297 292 G C -0.820 174.084 174.900 0.005 0.000 1.448 292 G CA -0.923 44.276 45.100 0.164 0.000 0.838 292 G HN 0.781 nan 8.290 nan 0.000 0.579 293 I N 1.404 121.874 120.570 -0.167 0.000 2.662 293 I HA 0.107 4.352 4.170 0.125 0.000 0.285 293 I C 0.524 176.559 176.117 -0.137 0.000 1.161 293 I CA 0.793 61.955 61.300 -0.230 0.000 1.415 293 I CB 0.462 38.176 38.000 -0.476 0.000 1.385 293 I HN 0.655 nan 8.210 nan 0.000 0.552 294 D N 2.864 123.225 120.400 -0.064 0.000 2.876 294 D HA -0.133 4.583 4.640 0.125 0.000 0.196 294 D C -0.266 176.020 176.300 -0.024 0.000 1.014 294 D CA 0.557 54.538 54.000 -0.031 0.000 1.012 294 D CB -0.927 39.859 40.800 -0.024 0.000 1.080 294 D HN 0.204 nan 8.370 nan 0.000 0.438 295 V N 1.102 120.995 119.914 -0.036 0.000 2.530 295 V HA 0.243 4.438 4.120 0.125 0.000 0.282 295 V C 1.066 177.135 176.094 -0.043 0.000 1.048 295 V CA -0.129 62.149 62.300 -0.036 0.000 0.997 295 V CB 1.298 33.094 31.823 -0.046 0.000 0.987 295 V HN -0.004 nan 8.190 nan 0.000 0.477 296 R N 4.078 124.561 120.500 -0.028 0.000 2.390 296 R HA 0.257 4.672 4.340 0.125 0.000 0.291 296 R C 0.822 177.101 176.300 -0.035 0.000 1.070 296 R CA -0.701 55.387 56.100 -0.021 0.000 1.014 296 R CB 0.403 30.699 30.300 -0.007 0.000 1.007 296 R HN 0.461 nan 8.270 nan 0.000 0.466 297 L N 2.487 123.691 121.223 -0.031 0.000 2.013 297 L HA -0.284 4.131 4.340 0.125 0.000 0.212 297 L C 2.457 179.315 176.870 -0.020 0.000 1.073 297 L CA 1.755 56.573 54.840 -0.037 0.000 0.753 297 L CB -1.594 40.466 42.059 0.001 0.000 0.890 297 L HN 0.933 nan 8.230 nan 0.000 0.432 298 C N -1.222 118.076 119.300 -0.003 0.000 2.403 298 C HA -0.155 4.380 4.460 0.125 0.000 0.279 298 C C 2.230 177.218 174.990 -0.004 0.000 1.269 298 C CA 0.351 59.370 59.018 0.002 0.000 1.774 298 C CB -1.152 26.593 27.740 0.008 0.000 1.993 298 C HN 0.475 nan 8.230 nan 0.000 0.496 299 D N 1.206 121.600 120.400 -0.011 0.000 2.144 299 D HA -0.052 4.664 4.640 0.125 0.000 0.200 299 D C 2.416 178.705 176.300 -0.018 0.000 0.978 299 D CA 1.276 55.268 54.000 -0.012 0.000 0.833 299 D CB -0.352 40.440 40.800 -0.013 0.000 0.961 299 D HN 0.465 nan 8.370 nan 0.000 0.470 300 V N 1.066 120.960 119.914 -0.033 0.000 2.490 300 V HA -0.138 4.057 4.120 0.125 0.000 0.250 300 V C 2.490 178.569 176.094 -0.024 0.000 1.061 300 V CA 1.908 64.183 62.300 -0.042 0.000 1.064 300 V CB -0.860 30.916 31.823 -0.078 0.000 0.670 300 V HN 0.222 nan 8.190 nan 0.000 0.461 301 G N -0.559 108.232 108.800 -0.014 0.000 2.433 301 G HA2 -0.240 3.795 3.960 0.125 0.000 0.216 301 G HA3 -0.240 3.795 3.960 0.125 0.000 0.216 301 G C 1.467 176.370 174.900 0.006 0.000 1.186 301 G CA 0.863 45.963 45.100 0.001 0.000 0.779 301 G HN 0.529 nan 8.290 nan 0.000 0.543 302 E N 0.417 120.620 120.200 0.005 0.000 2.058 302 E HA -0.090 4.335 4.350 0.125 0.000 0.194 302 E C 2.946 179.552 176.600 0.009 0.000 0.997 302 E CA 0.871 57.276 56.400 0.009 0.000 0.801 302 E CB -0.226 29.478 29.700 0.007 0.000 0.746 302 E HN 0.381 nan 8.360 nan 0.000 0.450 303 A N 1.226 124.048 122.820 0.003 0.000 1.873 303 A HA -0.243 4.152 4.320 0.125 0.000 0.218 303 A C 2.196 179.787 177.584 0.011 0.000 1.193 303 A CA 1.567 53.607 52.037 0.004 0.000 0.629 303 A CB -0.827 18.169 19.000 -0.006 0.000 0.826 303 A HN 0.210 nan 8.150 nan 0.000 0.447 304 I N -0.765 119.809 120.570 0.006 0.000 2.264 304 I HA -0.319 3.926 4.170 0.125 0.000 0.248 304 I C 2.827 178.958 176.117 0.024 0.000 1.111 304 I CA 1.913 63.219 61.300 0.011 0.000 1.382 304 I CB -0.325 37.678 38.000 0.005 0.000 1.060 304 I HN 0.574 nan 8.210 nan 0.000 0.418 305 Q N 0.852 120.667 119.800 0.026 0.000 2.083 305 Q HA -0.209 4.206 4.340 0.125 0.000 0.198 305 Q C 2.110 178.137 176.000 0.044 0.000 0.969 305 Q CA 1.276 57.100 55.803 0.035 0.000 0.838 305 Q CB 0.073 28.828 28.738 0.029 0.000 0.900 305 Q HN 0.448 nan 8.270 nan 0.000 0.436 306 E N -0.563 119.659 120.200 0.037 0.000 2.070 306 E HA -0.211 4.214 4.350 0.125 0.000 0.197 306 E C 2.007 178.645 176.600 0.063 0.000 1.004 306 E CA 1.689 58.113 56.400 0.040 0.000 0.805 306 E CB 0.092 29.808 29.700 0.027 0.000 0.744 306 E HN 0.216 nan 8.360 nan 0.000 0.451 307 V N 0.871 120.829 119.914 0.074 0.000 2.244 307 V HA -0.304 3.891 4.120 0.125 0.000 0.244 307 V C 2.379 178.599 176.094 0.210 0.000 1.042 307 V CA 2.010 64.388 62.300 0.130 0.000 1.006 307 V CB -0.468 31.420 31.823 0.110 0.000 0.641 307 V HN 0.344 nan 8.190 nan 0.000 0.446 308 M N 0.483 120.157 119.600 0.123 0.000 2.089 308 M HA -0.275 4.280 4.480 0.125 0.000 0.257 308 M C 1.913 178.308 176.300 0.159 0.000 1.071 308 M CA 2.074 57.431 55.300 0.094 0.000 1.096 308 M CB -0.535 32.090 32.600 0.040 0.000 1.330 308 M HN 0.379 nan 8.290 nan 0.000 0.403 309 E N -0.904 119.372 120.200 0.127 0.000 2.482 309 E HA -0.048 4.377 4.350 0.125 0.000 0.196 309 E C 1.529 178.202 176.600 0.121 0.000 1.047 309 E CA 0.789 57.258 56.400 0.115 0.000 0.869 309 E CB -0.138 29.606 29.700 0.074 0.000 0.836 309 E HN 0.709 nan 8.360 nan 0.000 0.520 310 S N -0.282 115.502 115.700 0.140 0.000 2.603 310 S HA -0.001 4.544 4.470 0.125 0.000 0.220 310 S C 0.135 174.720 174.600 -0.024 0.000 0.967 310 S CA -0.177 58.047 58.200 0.039 0.000 0.920 310 S CB -0.124 63.066 63.200 -0.017 0.000 0.773 310 S HN 0.071 nan 8.310 nan 0.000 0.529 311 Y N 2.491 122.805 120.300 0.023 0.000 2.387 311 Y HA 0.528 5.152 4.550 0.125 0.000 0.336 311 Y C 0.238 176.164 175.900 0.043 0.000 1.067 311 Y CA -1.201 56.915 58.100 0.028 0.000 1.114 311 Y CB 1.332 39.807 38.460 0.026 0.000 1.208 311 Y HN 0.352 nan 8.280 nan 0.000 0.458 312 E N 1.708 122.019 120.200 0.184 0.000 2.272 312 E HA 0.697 5.122 4.350 0.125 0.000 0.269 312 E C -1.646 175.050 176.600 0.160 0.000 0.877 312 E CA -1.199 55.292 56.400 0.151 0.000 0.755 312 E CB 2.318 32.072 29.700 0.089 0.000 1.192 312 E HN 0.388 nan 8.360 nan 0.000 0.422 313 V N -0.737 119.286 119.914 0.182 0.000 3.074 313 V HA 0.661 4.856 4.120 0.125 0.000 0.314 313 V C -0.860 175.348 176.094 0.190 0.000 1.117 313 V CA -0.900 61.502 62.300 0.169 0.000 1.014 313 V CB 1.815 33.732 31.823 0.158 0.000 1.057 313 V HN 0.942 nan 8.190 nan 0.000 0.438 314 E N 2.154 122.434 120.200 0.134 0.000 2.191 314 E HA 0.695 5.120 4.350 0.125 0.000 0.263 314 E C -1.561 175.095 176.600 0.094 0.000 0.881 314 E CA -0.736 55.734 56.400 0.117 0.000 0.757 314 E CB 1.740 31.473 29.700 0.055 0.000 1.147 314 E HN 0.819 nan 8.360 nan 0.000 0.414 315 I N 4.107 124.772 120.570 0.158 0.000 2.500 315 I HA 0.213 4.459 4.170 0.125 0.000 0.286 315 I C -0.855 175.327 176.117 0.109 0.000 1.063 315 I CA -0.824 60.514 61.300 0.063 0.000 1.062 315 I CB 1.847 39.861 38.000 0.023 0.000 1.223 315 I HN 0.641 nan 8.210 nan 0.000 0.435 316 D N 5.548 125.963 120.400 0.026 0.000 2.737 316 D HA -0.181 4.534 4.640 0.125 0.000 0.238 316 D C 1.203 177.539 176.300 0.061 0.000 1.157 316 D CA 1.572 55.602 54.000 0.049 0.000 0.694 316 D CB -0.670 40.184 40.800 0.091 0.000 1.021 316 D HN 1.180 nan 8.370 nan 0.000 0.420 317 G N -0.293 108.528 108.800 0.035 0.000 2.257 317 G HA2 -0.390 3.645 3.960 0.125 0.000 0.267 317 G HA3 -0.390 3.645 3.960 0.125 0.000 0.267 317 G C 0.408 175.305 174.900 -0.005 0.000 0.984 317 G CA 1.094 46.204 45.100 0.017 0.000 0.626 317 G HN 0.515 nan 8.290 nan 0.000 0.540 318 K N 1.205 121.606 120.400 0.002 0.000 2.138 318 K HA 0.570 4.965 4.320 0.125 0.000 0.263 318 K C 0.368 176.852 176.600 -0.193 0.000 0.965 318 K CA 0.121 56.322 56.287 -0.143 0.000 0.868 318 K CB 1.520 33.885 32.500 -0.225 0.000 1.083 318 K HN 0.303 nan 8.250 nan 0.000 0.443 319 T N -0.487 113.885 114.554 -0.304 0.000 2.895 319 T HA 0.563 4.989 4.350 0.125 0.000 0.283 319 T C -0.819 173.687 174.700 -0.324 0.000 1.014 319 T CA -0.560 61.444 62.100 -0.161 0.000 1.037 319 T CB 0.403 69.229 68.868 -0.069 0.000 1.006 319 T HN 0.417 nan 8.240 nan 0.000 0.468 320 Y N -0.234 120.101 120.300 0.059 0.000 2.571 320 Y HA 0.495 5.120 4.550 0.125 0.000 0.341 320 Y C -0.152 175.788 175.900 0.066 0.000 1.076 320 Y CA -1.212 56.926 58.100 0.064 0.000 1.029 320 Y CB 2.275 40.784 38.460 0.082 0.000 1.308 320 Y HN 0.762 nan 8.280 nan 0.000 0.461 321 Q N 1.830 121.769 119.800 0.231 0.000 2.314 321 Q HA 0.574 4.990 4.340 0.125 0.000 0.259 321 Q C -1.194 174.898 176.000 0.155 0.000 0.951 321 Q CA -0.777 55.122 55.803 0.161 0.000 0.909 321 Q CB 1.291 30.096 28.738 0.111 0.000 1.236 321 Q HN 0.657 nan 8.270 nan 0.000 0.444 322 V N 4.504 124.503 119.914 0.141 0.000 2.644 322 V HA -0.068 4.127 4.120 0.125 0.000 0.305 322 V C 0.091 176.230 176.094 0.075 0.000 1.053 322 V CA 0.724 63.079 62.300 0.092 0.000 1.186 322 V CB 0.109 31.974 31.823 0.070 0.000 0.895 322 V HN 0.725 nan 8.190 nan 0.000 0.490 323 K N 6.009 126.440 120.400 0.052 0.000 2.221 323 K HA 0.486 4.882 4.320 0.125 0.000 0.258 323 K C -2.744 173.876 176.600 0.034 0.000 0.944 323 K CA -1.785 54.528 56.287 0.044 0.000 0.823 323 K CB 2.041 34.564 32.500 0.038 0.000 1.113 323 K HN 0.371 nan 8.250 nan 0.000 0.431 324 P HA 0.186 nan 4.420 nan 0.000 0.279 324 P C -0.506 176.813 177.300 0.033 0.000 1.239 324 P CA -0.330 62.798 63.100 0.047 0.000 0.789 324 P CB 0.558 32.285 31.700 0.045 0.000 0.933 325 I N 4.298 124.892 120.570 0.040 0.000 2.471 325 I HA 0.016 4.261 4.170 0.125 0.000 0.294 325 I C 1.921 178.019 176.117 -0.032 0.000 1.123 325 I CA 0.083 61.363 61.300 -0.033 0.000 1.336 325 I CB 0.210 38.133 38.000 -0.129 0.000 1.430 325 I HN 0.454 nan 8.210 nan 0.000 0.533 326 R N 5.472 125.958 120.500 -0.024 0.000 2.159 326 R HA -0.196 4.219 4.340 0.125 0.000 0.237 326 R C 0.990 177.273 176.300 -0.027 0.000 1.131 326 R CA 2.043 58.135 56.100 -0.013 0.000 0.982 326 R CB -0.559 29.738 30.300 -0.005 0.000 0.868 326 R HN 0.770 nan 8.270 nan 0.000 0.453 327 N N 0.085 118.749 118.700 -0.061 0.000 2.276 327 N HA 0.150 4.966 4.740 0.125 0.000 0.212 327 N C -0.266 175.179 175.510 -0.109 0.000 1.127 327 N CA -0.416 52.594 53.050 -0.066 0.000 0.834 327 N CB 0.320 38.768 38.487 -0.066 0.000 1.014 327 N HN 0.115 nan 8.380 nan 0.000 0.491 328 L N 0.556 121.701 121.223 -0.131 0.000 2.286 328 L HA 0.535 4.950 4.340 0.125 0.000 0.265 328 L C -0.834 176.026 176.870 -0.017 0.000 1.012 328 L CA -1.063 53.657 54.840 -0.200 0.000 0.818 328 L CB 1.720 43.456 42.059 -0.538 0.000 1.337 328 L HN 0.347 nan 8.230 nan 0.000 0.438 329 N N -1.139 117.608 118.700 0.078 0.000 3.717 329 N HA 0.296 5.111 4.740 0.125 0.000 0.239 329 N C -0.758 174.867 175.510 0.192 0.000 1.388 329 N CA -0.433 52.704 53.050 0.145 0.000 0.828 329 N CB 0.302 38.839 38.487 0.084 0.000 1.468 329 N HN 0.595 nan 8.380 nan 0.000 0.445 330 G N -1.907 106.968 108.800 0.125 0.000 2.510 330 G HA2 0.651 4.686 3.960 0.125 0.000 0.280 330 G HA3 0.651 4.686 3.960 0.125 0.000 0.280 330 G C -0.875 174.078 174.900 0.089 0.000 1.386 330 G CA 0.183 45.323 45.100 0.067 0.000 1.047 330 G HN 1.313 nan 8.290 nan 0.000 0.527 331 H N -3.527 115.537 119.070 -0.010 0.000 2.951 331 H HA 0.513 5.145 4.556 0.126 0.000 0.292 331 H C -0.378 174.916 175.328 -0.057 0.000 1.412 331 H CA -0.459 55.511 56.048 -0.130 0.000 1.206 331 H CB 0.225 29.628 29.762 -0.598 0.000 1.862 331 H HN 0.703 nan 8.280 nan 0.000 0.502 332 S N 0.945 116.569 115.700 -0.127 0.000 2.614 332 S HA 0.607 5.152 4.470 0.125 0.000 0.265 332 S C -0.054 174.460 174.600 -0.142 0.000 1.303 332 S CA -0.682 57.184 58.200 -0.556 0.000 1.000 332 S CB 0.540 63.347 63.200 -0.655 0.000 0.935 332 S HN 0.555 nan 8.310 nan 0.000 0.551 333 I N 0.884 121.351 120.570 -0.171 0.000 2.545 333 I HA 0.614 4.859 4.170 0.125 0.000 0.292 333 I C 0.573 176.701 176.117 0.019 0.000 1.040 333 I CA -0.726 60.584 61.300 0.017 0.000 1.068 333 I CB 2.231 40.288 38.000 0.095 0.000 1.251 333 I HN 0.892 nan 8.210 nan 0.000 0.424 334 G N 3.159 111.964 108.800 0.008 0.000 2.685 334 G HA2 0.395 4.430 3.960 0.125 0.000 0.298 334 G HA3 0.395 4.430 3.960 0.125 0.000 0.298 334 G C -1.210 173.684 174.900 -0.011 0.000 1.277 334 G CA -0.546 44.544 45.100 -0.017 0.000 0.986 334 G HN 0.567 nan 8.290 nan 0.000 0.487 335 Q N -0.412 119.389 119.800 0.001 0.000 2.255 335 Q HA 0.117 4.532 4.340 0.125 0.000 0.280 335 Q C -0.453 175.597 176.000 0.083 0.000 1.068 335 Q CA 0.180 55.951 55.803 -0.053 0.000 0.911 335 Q CB -0.125 28.626 28.738 0.021 0.000 1.157 335 Q HN 0.574 nan 8.270 nan 0.000 0.380 336 Y N 0.911 121.215 120.300 0.007 0.000 4.324 336 Y HA -0.327 4.299 4.550 0.126 0.000 0.224 336 Y C -0.028 175.927 175.900 0.092 0.000 1.113 336 Y CA 1.411 59.532 58.100 0.035 0.000 1.887 336 Y CB -1.269 37.252 38.460 0.101 0.000 1.602 336 Y HN 0.635 nan 8.280 nan 0.000 0.654 337 R N 0.554 121.095 120.500 0.069 0.000 2.545 337 R HA 0.385 4.800 4.340 0.125 0.000 0.289 337 R C 0.930 177.221 176.300 -0.015 0.000 1.327 337 R CA -0.543 55.505 56.100 -0.087 0.000 1.040 337 R CB 0.212 30.158 30.300 -0.590 0.000 1.176 337 R HN 0.145 nan 8.270 nan 0.000 0.518 338 I N 2.083 122.685 120.570 0.054 0.000 2.236 338 I HA -0.236 4.009 4.170 0.125 0.000 0.249 338 I C 0.226 176.389 176.117 0.076 0.000 1.102 338 I CA 1.944 63.296 61.300 0.085 0.000 1.365 338 I CB -0.263 37.743 38.000 0.010 0.000 1.051 338 I HN 0.621 nan 8.210 nan 0.000 0.420 339 H N -0.623 118.374 119.070 -0.121 0.000 2.786 339 H HA 0.513 5.144 4.556 0.125 0.000 0.284 339 H C 1.098 176.368 175.328 -0.096 0.000 1.104 339 H CA -0.076 55.903 56.048 -0.114 0.000 1.339 339 H CB 1.100 30.725 29.762 -0.229 0.000 1.427 339 H HN 0.176 nan 8.280 nan 0.000 0.497 340 A N 3.076 126.010 122.820 0.191 0.000 1.933 340 A HA 0.049 4.444 4.320 0.125 0.000 0.218 340 A C 1.868 179.479 177.584 0.046 0.000 1.175 340 A CA 1.720 53.769 52.037 0.019 0.000 0.628 340 A CB -0.241 18.740 19.000 -0.031 0.000 0.814 340 A HN 0.959 nan 8.150 nan 0.000 0.444 341 G N -2.236 106.699 108.800 0.224 0.000 3.465 341 G HA2 0.007 4.042 3.960 0.125 0.000 0.219 341 G HA3 0.007 4.042 3.960 0.125 0.000 0.219 341 G C 0.157 175.192 174.900 0.224 0.000 0.984 341 G CA -0.030 45.132 45.100 0.103 0.000 0.864 341 G HN 0.372 nan 8.290 nan 0.000 0.485 342 K N 1.919 122.464 120.400 0.241 0.000 2.156 342 K HA 0.581 4.976 4.320 0.125 0.000 0.271 342 K C -0.083 176.692 176.600 0.293 0.000 0.995 342 K CA 0.064 56.501 56.287 0.250 0.000 0.890 342 K CB 1.750 34.402 32.500 0.253 0.000 1.073 342 K HN 0.284 nan 8.250 nan 0.000 0.454 343 T N -1.775 112.929 114.554 0.251 0.000 2.888 343 T HA 0.417 4.842 4.350 0.125 0.000 0.284 343 T C -0.267 174.519 174.700 0.144 0.000 1.017 343 T CA -0.845 61.363 62.100 0.181 0.000 1.022 343 T CB 1.195 70.170 68.868 0.179 0.000 1.013 343 T HN 0.131 nan 8.240 nan 0.000 0.465 344 V N 5.455 125.434 119.914 0.107 0.000 2.294 344 V HA 0.283 4.478 4.120 0.125 0.000 0.272 344 V C -1.466 174.655 176.094 0.045 0.000 1.027 344 V CA -1.775 60.554 62.300 0.049 0.000 0.823 344 V CB 0.441 32.270 31.823 0.010 0.000 1.030 344 V HN 0.761 nan 8.190 nan 0.000 0.457 345 P HA -0.255 nan 4.420 nan 0.000 0.215 345 P C 1.304 178.626 177.300 0.037 0.000 0.896 345 P CA 2.000 65.121 63.100 0.035 0.000 1.030 345 P CB 0.141 31.854 31.700 0.022 0.000 0.731 346 I N -5.305 115.283 120.570 0.030 0.000 5.324 346 I HA -0.189 4.057 4.170 0.125 0.000 0.285 346 I C 1.028 177.163 176.117 0.030 0.000 1.781 346 I CA 0.982 62.304 61.300 0.037 0.000 0.841 346 I CB -1.754 36.285 38.000 0.065 0.000 3.373 346 I HN 0.137 nan 8.210 nan 0.000 0.591 347 I N -2.389 118.196 120.570 0.024 0.000 4.324 347 I HA 0.348 4.593 4.170 0.125 0.000 0.154 347 I C 1.507 177.634 176.117 0.017 0.000 0.591 347 I CA -0.506 60.807 61.300 0.021 0.000 2.435 347 I CB 0.301 38.312 38.000 0.019 0.000 1.234 347 I HN -0.199 nan 8.210 nan 0.000 0.431 348 K N 0.635 121.045 120.400 0.016 0.000 2.350 348 K HA 0.290 4.685 4.320 0.125 0.000 0.196 348 K C 1.076 177.684 176.600 0.013 0.000 1.084 348 K CA 0.386 56.681 56.287 0.014 0.000 0.967 348 K CB 0.535 33.043 32.500 0.013 0.000 0.950 348 K HN 0.686 nan 8.250 nan 0.000 0.512 349 G N 0.092 108.901 108.800 0.015 0.000 2.683 349 G HA2 0.310 4.345 3.960 0.125 0.000 0.260 349 G HA3 0.310 4.345 3.960 0.125 0.000 0.260 349 G C 0.182 175.093 174.900 0.018 0.000 1.238 349 G CA 0.095 45.205 45.100 0.017 0.000 0.934 349 G HN 0.297 nan 8.290 nan 0.000 0.534 350 G N -1.177 107.635 108.800 0.021 0.000 5.233 350 G HA2 0.438 4.473 3.960 0.125 0.000 0.203 350 G HA3 0.438 4.473 3.960 0.125 0.000 0.203 350 G C 0.310 175.228 174.900 0.030 0.000 0.734 350 G CA 0.580 45.694 45.100 0.023 0.000 0.662 350 G HN 0.600 nan 8.290 nan 0.000 0.468 351 E N 0.335 120.557 120.200 0.036 0.000 3.995 351 E HA -0.313 4.113 4.350 0.125 0.000 0.245 351 E C 1.153 177.775 176.600 0.037 0.000 1.300 351 E CA 3.227 59.653 56.400 0.043 0.000 2.077 351 E CB -0.776 28.960 29.700 0.059 0.000 1.830 351 E HN 1.897 nan 8.360 nan 0.000 0.271 352 A N -0.841 122.002 122.820 0.039 0.000 1.771 352 A HA 0.446 4.841 4.320 0.125 0.000 0.235 352 A C -0.487 177.121 177.584 0.041 0.000 2.735 352 A CA 0.062 52.119 52.037 0.034 0.000 2.150 352 A CB -0.833 18.186 19.000 0.031 0.000 0.314 352 A HN 0.582 nan 8.150 nan 0.000 0.973 353 T N -0.829 113.749 114.554 0.041 0.000 2.775 353 T HA 0.715 5.140 4.350 0.125 0.000 0.320 353 T C -0.760 173.963 174.700 0.039 0.000 1.597 353 T CA -0.980 61.149 62.100 0.049 0.000 1.022 353 T CB 1.304 70.217 68.868 0.074 0.000 1.485 353 T HN 0.666 nan 8.240 nan 0.000 0.494 354 R N 0.334 120.859 120.500 0.043 0.000 2.803 354 R HA 0.643 5.058 4.340 0.125 0.000 0.276 354 R C -0.321 176.010 176.300 0.051 0.000 0.978 354 R CA -1.018 55.097 56.100 0.025 0.000 0.939 354 R CB 1.933 32.243 30.300 0.017 0.000 1.179 354 R HN 0.555 nan 8.270 nan 0.000 0.472 355 M N 1.810 121.416 119.600 0.010 0.000 2.238 355 M HA 0.144 4.699 4.480 0.125 0.000 0.347 355 M C -0.050 176.297 176.300 0.079 0.000 1.173 355 M CA 0.815 56.151 55.300 0.059 0.000 1.147 355 M CB 0.576 33.093 32.600 -0.138 0.000 1.547 355 M HN 0.350 nan 8.290 nan 0.000 0.455 356 E N 0.893 121.180 120.200 0.145 0.000 2.244 356 E HA 0.235 4.660 4.350 0.125 0.000 0.266 356 E C -1.093 175.553 176.600 0.077 0.000 0.914 356 E CA -0.870 55.580 56.400 0.082 0.000 0.794 356 E CB 1.847 31.596 29.700 0.083 0.000 1.210 356 E HN 0.564 nan 8.360 nan 0.000 0.414 357 E N 0.399 120.615 120.200 0.027 0.000 2.465 357 E HA 0.037 4.462 4.350 0.125 0.000 0.260 357 E C 0.602 177.258 176.600 0.093 0.000 0.980 357 E CA 1.147 57.562 56.400 0.025 0.000 0.927 357 E CB 0.059 29.757 29.700 -0.003 0.000 0.934 357 E HN 0.737 nan 8.360 nan 0.000 0.459 358 G N 3.605 112.486 108.800 0.135 0.000 2.234 358 G HA2 -0.291 3.744 3.960 0.125 0.000 0.235 358 G HA3 -0.291 3.744 3.960 0.125 0.000 0.235 358 G C 0.202 175.231 174.900 0.216 0.000 0.997 358 G CA 0.232 45.475 45.100 0.238 0.000 0.623 358 G HN 0.617 nan 8.290 nan 0.000 0.514 359 E N -0.357 119.926 120.200 0.139 0.000 2.409 359 E HA 0.482 4.907 4.350 0.125 0.000 0.257 359 E C -0.228 176.393 176.600 0.035 0.000 1.150 359 E CA 0.125 56.571 56.400 0.077 0.000 0.942 359 E CB 1.395 31.160 29.700 0.108 0.000 0.979 359 E HN 0.187 nan 8.360 nan 0.000 0.447 360 V N 2.441 122.287 119.914 -0.112 0.000 2.525 360 V HA 0.294 4.489 4.120 0.125 0.000 0.299 360 V C -1.353 174.581 176.094 -0.266 0.000 1.034 360 V CA -0.712 61.502 62.300 -0.143 0.000 0.863 360 V CB 0.745 32.482 31.823 -0.143 0.000 0.999 360 V HN 0.532 nan 8.190 nan 0.000 0.423 361 Y N 1.839 122.066 120.300 -0.122 0.000 2.524 361 Y HA 0.766 5.391 4.550 0.124 0.000 0.344 361 Y C 0.392 176.170 175.900 -0.203 0.000 1.012 361 Y CA -0.834 57.176 58.100 -0.149 0.000 1.068 361 Y CB 2.216 40.602 38.460 -0.123 0.000 1.249 361 Y HN 0.667 nan 8.280 nan 0.000 0.468 362 A N 3.788 126.499 122.820 -0.181 0.000 2.273 362 A HA 0.564 4.960 4.320 0.125 0.000 0.320 362 A C -1.045 176.424 177.584 -0.191 0.000 1.358 362 A CA -0.501 51.374 52.037 -0.270 0.000 0.910 362 A CB -0.342 18.286 19.000 -0.620 0.000 1.159 362 A HN 0.539 nan 8.150 nan 0.000 0.526 363 I N 3.649 124.175 120.570 -0.075 0.000 2.291 363 I HA 0.229 4.474 4.170 0.125 0.000 0.292 363 I C 0.322 176.404 176.117 -0.059 0.000 1.064 363 I CA 0.257 61.525 61.300 -0.054 0.000 1.269 363 I CB -0.007 37.974 38.000 -0.032 0.000 1.418 363 I HN 0.838 nan 8.210 nan 0.000 0.485 364 E N 4.431 124.584 120.200 -0.080 0.000 2.317 364 E HA 0.748 5.174 4.350 0.125 0.000 0.270 364 E C -0.906 175.586 176.600 -0.180 0.000 0.885 364 E CA -0.873 55.426 56.400 -0.168 0.000 0.760 364 E CB 2.476 32.046 29.700 -0.217 0.000 1.227 364 E HN 0.428 nan 8.360 nan 0.000 0.434 365 T N -0.595 113.763 114.554 -0.327 0.000 2.906 365 T HA 0.686 5.111 4.350 0.125 0.000 0.295 365 T C -1.045 173.374 174.700 -0.469 0.000 1.061 365 T CA -0.770 61.207 62.100 -0.206 0.000 1.000 365 T CB 0.722 69.546 68.868 -0.074 0.000 1.103 365 T HN 0.389 nan 8.240 nan 0.000 0.486 366 F N 0.240 120.153 119.950 -0.062 0.000 2.529 366 F HA 0.705 5.307 4.527 0.125 0.000 0.320 366 F C 0.714 176.469 175.800 -0.075 0.000 1.118 366 F CA -0.791 57.154 58.000 -0.091 0.000 0.915 366 F CB 2.587 41.518 39.000 -0.116 0.000 1.161 366 F HN 1.044 nan 8.300 nan 0.000 0.445 367 G N 0.662 109.502 108.800 0.067 0.000 2.420 367 G HA2 0.566 4.601 3.960 0.125 0.000 0.331 367 G HA3 0.566 4.601 3.960 0.125 0.000 0.331 367 G C -1.433 173.469 174.900 0.004 0.000 1.168 367 G CA -0.641 44.472 45.100 0.022 0.000 0.936 367 G HN 0.640 nan 8.290 nan 0.000 0.479 368 S N -0.929 114.766 115.700 -0.008 0.000 2.588 368 S HA 0.653 5.198 4.470 0.125 0.000 0.275 368 S C 0.823 175.388 174.600 -0.057 0.000 1.130 368 S CA 0.155 58.331 58.200 -0.040 0.000 0.855 368 S CB 1.719 64.889 63.200 -0.051 0.000 1.116 368 S HN 1.058 nan 8.310 nan 0.000 0.472 369 T N -0.057 114.423 114.554 -0.123 0.000 3.044 369 T HA 0.388 4.813 4.350 0.125 0.000 0.260 369 T C 1.125 175.764 174.700 -0.103 0.000 1.019 369 T CA 0.388 62.343 62.100 -0.242 0.000 0.921 369 T CB 0.104 68.537 68.868 -0.725 0.000 1.053 369 T HN 0.645 nan 8.240 nan 0.000 0.533 370 G N 1.876 110.631 108.800 -0.075 0.000 3.152 370 G HA2 0.269 4.304 3.960 0.125 0.000 0.157 370 G HA3 0.269 4.304 3.960 0.125 0.000 0.157 370 G C 0.753 175.659 174.900 0.009 0.000 1.786 370 G CA -0.497 44.582 45.100 -0.034 0.000 1.055 370 G HN 0.332 nan 8.290 nan 0.000 0.528 371 K N 0.071 120.470 120.400 -0.001 0.000 2.374 371 K HA 0.253 4.648 4.320 0.125 0.000 0.196 371 K C 1.154 177.755 176.600 0.001 0.000 1.023 371 K CA 0.497 56.792 56.287 0.012 0.000 1.103 371 K CB 0.742 33.252 32.500 0.017 0.000 0.848 371 K HN 0.707 nan 8.250 nan 0.000 0.528 372 G N 1.600 110.389 108.800 -0.019 0.000 2.198 372 G HA2 -0.218 3.817 3.960 0.125 0.000 0.257 372 G HA3 -0.218 3.817 3.960 0.125 0.000 0.257 372 G C -0.277 174.598 174.900 -0.042 0.000 1.042 372 G CA 0.108 45.193 45.100 -0.024 0.000 0.791 372 G HN 0.126 nan 8.290 nan 0.000 0.502 373 V N -0.502 119.376 119.914 -0.061 0.000 2.817 373 V HA 0.680 4.875 4.120 0.125 0.000 0.303 373 V C 0.410 176.431 176.094 -0.122 0.000 1.151 373 V CA -0.413 61.846 62.300 -0.069 0.000 0.929 373 V CB 2.087 33.899 31.823 -0.018 0.000 1.030 373 V HN 1.127 nan 8.190 nan 0.000 0.427 374 V N 1.573 121.378 119.914 -0.181 0.000 2.975 374 V HA 0.974 5.169 4.120 0.125 0.000 0.318 374 V C -0.620 175.347 176.094 -0.212 0.000 1.077 374 V CA -0.406 61.707 62.300 -0.312 0.000 1.000 374 V CB 1.748 33.358 31.823 -0.355 0.000 1.066 374 V HN 1.187 nan 8.190 nan 0.000 0.452 375 H N -1.182 117.818 119.070 -0.117 0.000 3.016 375 H HA 0.683 5.315 4.556 0.125 0.000 0.362 375 H C -1.497 173.773 175.328 -0.096 0.000 1.233 375 H CA -1.001 54.990 56.048 -0.096 0.000 1.124 375 H CB 0.703 30.419 29.762 -0.077 0.000 1.850 375 H HN 0.542 nan 8.280 nan 0.000 0.549 376 D N 0.761 121.210 120.400 0.082 0.000 2.425 376 D HA 0.311 5.026 4.640 0.125 0.000 0.247 376 D C -0.483 175.869 176.300 0.086 0.000 1.147 376 D CA 0.821 54.837 54.000 0.026 0.000 0.879 376 D CB 0.838 41.636 40.800 -0.004 0.000 1.179 376 D HN 0.630 nan 8.370 nan 0.000 0.456 377 D N 0.933 121.353 120.400 0.034 0.000 2.655 377 D HA 0.492 5.207 4.640 0.125 0.000 0.229 377 D C -0.400 175.903 176.300 0.005 0.000 1.229 377 D CA -0.396 53.630 54.000 0.043 0.000 0.807 377 D CB 0.908 41.756 40.800 0.080 0.000 1.514 377 D HN 0.332 nan 8.370 nan 0.000 0.444 378 M N -0.477 119.126 119.600 0.006 0.000 7.319 378 M HA -0.210 4.346 4.480 0.125 0.000 0.157 378 M C -0.393 175.926 176.300 0.032 0.000 0.480 378 M CA 0.622 55.930 55.300 0.013 0.000 1.311 378 M CB -0.648 31.953 32.600 0.003 0.000 0.421 378 M HN 0.549 nan 8.290 nan 0.000 0.194 379 E N 0.428 120.663 120.200 0.058 0.000 2.338 379 E HA 0.326 4.751 4.350 0.125 0.000 0.272 379 E C -0.766 175.873 176.600 0.066 0.000 1.029 379 E CA -0.580 55.860 56.400 0.066 0.000 0.872 379 E CB 1.219 30.969 29.700 0.083 0.000 1.015 379 E HN 0.516 nan 8.360 nan 0.000 0.417 380 C N 3.584 122.909 119.300 0.040 0.000 2.644 380 C HA 0.238 4.773 4.460 0.125 0.000 0.417 380 C C 1.401 176.399 174.990 0.012 0.000 1.304 380 C CA 0.440 59.435 59.018 -0.038 0.000 2.035 380 C CB -0.290 27.384 27.740 -0.111 0.000 2.673 380 C HN 0.834 nan 8.230 nan 0.000 0.602 381 S N 2.334 118.000 115.700 -0.057 0.000 2.653 381 S HA 0.238 4.783 4.470 0.125 0.000 0.259 381 S C 0.113 174.674 174.600 -0.065 0.000 1.076 381 S CA -0.171 58.063 58.200 0.057 0.000 1.051 381 S CB -0.247 62.987 63.200 0.056 0.000 0.994 381 S HN 0.896 nan 8.310 nan 0.000 0.552 382 H N 0.369 119.118 119.070 -0.536 0.000 2.489 382 H HA 0.562 5.193 4.556 0.125 0.000 0.322 382 H C -1.512 173.272 175.328 -0.908 0.000 1.091 382 H CA -0.317 55.370 56.048 -0.600 0.000 1.291 382 H CB 0.841 30.307 29.762 -0.494 0.000 1.436 382 H HN 0.269 nan 8.280 nan 0.000 0.480 383 Y N 1.369 121.390 120.300 -0.466 0.000 2.534 383 Y HA 0.350 4.975 4.550 0.125 0.000 0.345 383 Y C -0.322 175.122 175.900 -0.760 0.000 1.031 383 Y CA -0.885 56.898 58.100 -0.529 0.000 1.022 383 Y CB 2.379 40.425 38.460 -0.690 0.000 1.292 383 Y HN 0.478 nan 8.280 nan 0.000 0.459 384 M N 2.600 122.173 119.600 -0.044 0.000 2.365 384 M HA 0.355 4.910 4.480 0.125 0.000 0.287 384 M C -1.690 174.775 176.300 0.274 0.000 1.154 384 M CA -0.691 54.662 55.300 0.089 0.000 0.941 384 M CB 1.942 34.581 32.600 0.065 0.000 1.704 384 M HN 0.702 nan 8.290 nan 0.000 0.479 385 K N 2.935 123.539 120.400 0.340 0.000 2.401 385 K HA 0.088 4.483 4.320 0.125 0.000 0.278 385 K C -0.246 176.496 176.600 0.236 0.000 1.018 385 K CA -0.113 56.339 56.287 0.276 0.000 0.981 385 K CB 0.510 33.166 32.500 0.259 0.000 0.933 385 K HN 0.734 nan 8.250 nan 0.000 0.477 386 N N 4.584 123.395 118.700 0.185 0.000 2.438 386 N HA -0.099 4.716 4.740 0.125 0.000 0.267 386 N C 0.689 176.309 175.510 0.183 0.000 1.222 386 N CA 0.274 53.430 53.050 0.177 0.000 0.930 386 N CB 0.189 38.746 38.487 0.116 0.000 1.083 386 N HN 0.594 nan 8.380 nan 0.000 0.476 387 F N 3.985 123.986 119.950 0.085 0.000 2.236 387 F HA -0.215 4.387 4.527 0.126 0.000 0.302 387 F C 1.394 177.228 175.800 0.057 0.000 1.073 387 F CA 1.519 59.564 58.000 0.074 0.000 1.336 387 F CB 0.381 39.424 39.000 0.071 0.000 1.040 387 F HN 0.528 nan 8.300 nan 0.000 0.507 388 D N -0.516 119.972 120.400 0.146 0.000 2.201 388 D HA -0.033 4.682 4.640 0.125 0.000 0.209 388 D C 0.736 177.038 176.300 0.003 0.000 0.961 388 D CA 0.539 54.578 54.000 0.067 0.000 0.861 388 D CB -0.659 40.206 40.800 0.109 0.000 0.997 388 D HN 0.041 nan 8.370 nan 0.000 0.486 389 V N 1.143 121.070 119.914 0.021 0.000 2.752 389 V HA 0.234 4.430 4.120 0.125 0.000 0.306 389 V C 1.075 177.161 176.094 -0.013 0.000 1.099 389 V CA 0.685 62.990 62.300 0.009 0.000 1.240 389 V CB 0.705 32.541 31.823 0.022 0.000 0.887 389 V HN 0.181 nan 8.190 nan 0.000 0.499 390 G N 4.218 113.015 108.800 -0.006 0.000 2.531 390 G HA2 0.227 4.262 3.960 0.125 0.000 0.253 390 G HA3 0.227 4.262 3.960 0.125 0.000 0.253 390 G C -0.463 174.456 174.900 0.031 0.000 1.439 390 G CA -0.269 44.835 45.100 0.006 0.000 1.056 390 G HN 1.113 nan 8.290 nan 0.000 0.555 391 H N -1.178 117.873 119.070 -0.031 0.000 2.742 391 H HA 0.457 5.088 4.556 0.125 0.000 0.302 391 H C -0.637 174.682 175.328 -0.015 0.000 1.069 391 H CA -0.252 55.780 56.048 -0.026 0.000 1.446 391 H CB 0.702 30.446 29.762 -0.029 0.000 1.462 391 H HN 0.112 nan 8.280 nan 0.000 0.499 392 V N 8.549 128.144 119.914 -0.533 0.000 2.378 392 V HA 0.280 4.476 4.120 0.125 0.000 0.288 392 V C -2.084 173.701 176.094 -0.514 0.000 1.016 392 V CA -1.802 60.250 62.300 -0.412 0.000 0.840 392 V CB 1.248 32.963 31.823 -0.179 0.000 0.994 392 V HN 0.862 nan 8.190 nan 0.000 0.431 393 P HA 0.311 nan 4.420 nan 0.000 0.271 393 P C -0.847 176.389 177.300 -0.107 0.000 1.233 393 P CA 0.008 62.983 63.100 -0.208 0.000 0.764 393 P CB 0.333 31.985 31.700 -0.080 0.000 0.825 394 I N 4.362 124.893 120.570 -0.065 0.000 2.418 394 I HA 0.302 4.548 4.170 0.125 0.000 0.287 394 I C 1.281 177.396 176.117 -0.004 0.000 1.008 394 I CA -0.473 60.809 61.300 -0.030 0.000 1.104 394 I CB 1.974 39.962 38.000 -0.021 0.000 1.264 394 I HN 0.363 nan 8.210 nan 0.000 0.438 395 R N 3.734 124.234 120.500 -0.000 0.000 2.156 395 R HA 0.293 4.709 4.340 0.125 0.000 0.207 395 R C 0.381 176.689 176.300 0.013 0.000 1.040 395 R CA 0.136 56.241 56.100 0.008 0.000 1.013 395 R CB 0.256 30.559 30.300 0.005 0.000 0.931 395 R HN 0.438 nan 8.270 nan 0.000 0.465 396 L N 3.001 124.231 121.223 0.012 0.000 2.654 396 L HA -0.006 4.409 4.340 0.125 0.000 0.271 396 L C -1.672 175.215 176.870 0.028 0.000 1.169 396 L CA -1.103 53.748 54.840 0.017 0.000 0.947 396 L CB 0.192 42.261 42.059 0.016 0.000 1.232 396 L HN -0.060 nan 8.230 nan 0.000 0.486 397 P HA -0.234 nan 4.420 nan 0.000 0.212 397 P C 1.335 178.675 177.300 0.067 0.000 1.174 397 P CA 1.719 64.843 63.100 0.040 0.000 0.934 397 P CB 0.082 31.794 31.700 0.020 0.000 0.791 398 R N -1.249 119.284 120.500 0.055 0.000 2.105 398 R HA -0.080 4.336 4.340 0.125 0.000 0.239 398 R C 2.257 178.623 176.300 0.110 0.000 1.135 398 R CA 1.892 58.041 56.100 0.082 0.000 0.967 398 R CB -1.514 28.820 30.300 0.057 0.000 0.861 398 R HN 0.265 nan 8.270 nan 0.000 0.442 399 T N 1.142 115.740 114.554 0.073 0.000 2.904 399 T HA -0.102 4.323 4.350 0.125 0.000 0.267 399 T C 1.706 176.437 174.700 0.052 0.000 1.059 399 T CA 1.104 63.240 62.100 0.060 0.000 1.137 399 T CB 0.020 68.911 68.868 0.038 0.000 0.879 399 T HN 0.311 nan 8.240 nan 0.000 0.467 400 K N 0.588 121.022 120.400 0.056 0.000 2.025 400 K HA -0.185 4.210 4.320 0.125 0.000 0.207 400 K C 2.291 178.919 176.600 0.048 0.000 1.049 400 K CA 1.176 57.489 56.287 0.043 0.000 0.933 400 K CB -0.315 32.214 32.500 0.047 0.000 0.714 400 K HN 0.422 nan 8.250 nan 0.000 0.438 401 H N 0.882 119.954 119.070 0.003 0.000 2.321 401 H HA -0.149 4.482 4.556 0.125 0.000 0.300 401 H C 2.196 177.516 175.328 -0.014 0.000 1.087 401 H CA 1.748 57.793 56.048 -0.005 0.000 1.319 401 H CB -0.056 29.706 29.762 0.001 0.000 1.379 401 H HN 0.253 nan 8.280 nan 0.000 0.501 402 L N 1.055 122.287 121.223 0.015 0.000 2.042 402 L HA -0.157 4.258 4.340 0.125 0.000 0.210 402 L C 2.611 179.412 176.870 -0.115 0.000 1.076 402 L CA 1.429 56.241 54.840 -0.048 0.000 0.749 402 L CB -1.033 41.064 42.059 0.063 0.000 0.893 402 L HN 0.318 nan 8.230 nan 0.000 0.432 403 L N -0.085 121.103 121.223 -0.060 0.000 2.083 403 L HA -0.198 4.217 4.340 0.125 0.000 0.209 403 L C 2.185 178.999 176.870 -0.095 0.000 1.083 403 L CA 1.698 56.510 54.840 -0.047 0.000 0.752 403 L CB -1.157 40.895 42.059 -0.011 0.000 0.899 403 L HN 0.363 nan 8.230 nan 0.000 0.433 404 N N -0.521 118.095 118.700 -0.139 0.000 2.120 404 N HA -0.146 4.669 4.740 0.125 0.000 0.188 404 N C 1.909 177.280 175.510 -0.231 0.000 1.024 404 N CA 1.684 54.636 53.050 -0.163 0.000 0.852 404 N CB -0.540 37.842 38.487 -0.176 0.000 1.003 404 N HN 0.293 nan 8.380 nan 0.000 0.424 405 V N 1.721 121.439 119.914 -0.327 0.000 2.295 405 V HA -0.174 4.021 4.120 0.125 0.000 0.246 405 V C 2.247 178.140 176.094 -0.335 0.000 1.049 405 V CA 1.194 63.286 62.300 -0.346 0.000 1.024 405 V CB -0.409 31.201 31.823 -0.355 0.000 0.648 405 V HN 0.241 nan 8.190 nan 0.000 0.447 406 I N 0.434 120.855 120.570 -0.248 0.000 2.179 406 I HA -0.228 4.017 4.170 0.125 0.000 0.242 406 I C 2.395 178.439 176.117 -0.121 0.000 1.088 406 I CA 1.513 62.705 61.300 -0.179 0.000 1.357 406 I CB -0.582 37.358 38.000 -0.100 0.000 1.051 406 I HN 0.365 nan 8.210 nan 0.000 0.409 407 N N 0.893 119.531 118.700 -0.103 0.000 2.120 407 N HA -0.174 4.642 4.740 0.125 0.000 0.188 407 N C 1.745 177.172 175.510 -0.139 0.000 1.024 407 N CA 1.347 54.349 53.050 -0.081 0.000 0.852 407 N CB -0.269 38.181 38.487 -0.060 0.000 1.003 407 N HN 0.468 nan 8.380 nan 0.000 0.424 408 E N 0.367 120.452 120.200 -0.193 0.000 2.047 408 E HA -0.014 4.412 4.350 0.125 0.000 0.191 408 E C 1.286 177.714 176.600 -0.286 0.000 0.987 408 E CA 0.731 57.003 56.400 -0.214 0.000 0.799 408 E CB 0.013 29.584 29.700 -0.214 0.000 0.752 408 E HN 0.391 nan 8.360 nan 0.000 0.449 409 N N -0.777 117.638 118.700 -0.476 0.000 2.409 409 N HA 0.035 4.850 4.740 0.125 0.000 0.174 409 N C 1.110 176.152 175.510 -0.779 0.000 1.037 409 N CA 0.768 53.363 53.050 -0.759 0.000 0.898 409 N CB 0.372 38.117 38.487 -1.236 0.000 1.010 409 N HN 0.143 nan 8.380 nan 0.000 0.445 410 F N -0.218 119.691 119.950 -0.069 0.000 2.778 410 F HA 0.292 4.894 4.527 0.125 0.000 0.314 410 F C 1.806 177.641 175.800 0.058 0.000 1.073 410 F CA 0.017 58.042 58.000 0.042 0.000 1.218 410 F CB 0.294 39.344 39.000 0.083 0.000 1.037 410 F HN -0.044 nan 8.300 nan 0.000 0.594 411 G N 1.727 110.598 108.800 0.119 0.000 2.629 411 G HA2 -0.427 3.609 3.960 0.125 0.000 0.313 411 G HA3 -0.427 3.609 3.960 0.125 0.000 0.313 411 G C 0.962 175.965 174.900 0.171 0.000 1.217 411 G CA 1.054 46.185 45.100 0.051 0.000 0.994 411 G HN 0.398 nan 8.290 nan 0.000 0.549 412 T N -0.422 114.241 114.554 0.181 0.000 3.163 412 T HA 0.621 5.046 4.350 0.125 0.000 0.252 412 T C 0.974 175.868 174.700 0.322 0.000 1.056 412 T CA 0.301 62.572 62.100 0.286 0.000 0.947 412 T CB -0.051 69.060 68.868 0.405 0.000 1.016 412 T HN 0.529 nan 8.240 nan 0.000 0.554 413 L N 1.862 123.288 121.223 0.338 0.000 2.375 413 L HA 0.663 5.078 4.340 0.125 0.000 0.271 413 L C 0.904 177.984 176.870 0.350 0.000 1.107 413 L CA -1.181 53.860 54.840 0.335 0.000 0.806 413 L CB 0.709 42.981 42.059 0.356 0.000 1.146 413 L HN 0.213 nan 8.230 nan 0.000 0.447 414 A N 2.895 125.842 122.820 0.211 0.000 2.425 414 A HA 0.526 4.921 4.320 0.125 0.000 0.242 414 A C -0.542 177.064 177.584 0.037 0.000 1.077 414 A CA 0.087 52.126 52.037 0.003 0.000 0.781 414 A CB 0.048 18.955 19.000 -0.156 0.000 1.020 414 A HN 0.597 nan 8.150 nan 0.000 0.494 415 F N -0.557 119.211 119.950 -0.302 0.000 2.726 415 F HA 0.733 5.335 4.527 0.125 0.000 0.324 415 F C -0.259 175.176 175.800 -0.608 0.000 1.140 415 F CA -1.231 56.421 58.000 -0.579 0.000 0.964 415 F CB 0.569 38.820 39.000 -1.249 0.000 1.399 415 F HN 0.859 nan 8.300 nan 0.000 0.491 416 C N -0.562 118.450 119.300 -0.480 0.000 3.154 416 C HA 0.596 5.131 4.460 0.125 0.000 0.312 416 C C 1.289 176.283 174.990 0.008 0.000 1.349 416 C CA -0.885 57.907 59.018 -0.378 0.000 1.518 416 C CB 2.012 29.293 27.740 -0.765 0.000 1.934 416 C HN 1.058 nan 8.230 nan 0.000 0.462 417 R N 0.297 120.869 120.500 0.120 0.000 2.103 417 R HA -0.116 4.299 4.340 0.125 0.000 0.242 417 R C 2.361 178.775 176.300 0.191 0.000 1.142 417 R CA 1.883 58.118 56.100 0.225 0.000 0.960 417 R CB -0.296 30.192 30.300 0.315 0.000 0.858 417 R HN 0.726 nan 8.270 nan 0.000 0.439 418 R N -0.299 120.269 120.500 0.114 0.000 2.103 418 R HA -0.175 4.240 4.340 0.125 0.000 0.242 418 R C 1.922 178.422 176.300 0.333 0.000 1.142 418 R CA 1.510 57.717 56.100 0.179 0.000 0.960 418 R CB -0.196 30.175 30.300 0.118 0.000 0.858 418 R HN 0.321 nan 8.270 nan 0.000 0.439 419 W N 0.620 121.981 121.300 0.101 0.000 2.525 419 W HA -0.023 4.712 4.660 0.125 0.000 0.259 419 W C 1.729 178.342 176.519 0.157 0.000 1.253 419 W CA 0.475 57.911 57.345 0.151 0.000 1.262 419 W CB -0.509 29.056 29.460 0.175 0.000 1.122 419 W HN 0.131 nan 8.180 nan 0.000 0.607 420 L N -0.672 120.700 121.223 0.248 0.000 2.162 420 L HA -0.106 4.309 4.340 0.125 0.000 0.205 420 L C 2.143 179.024 176.870 0.018 0.000 1.086 420 L CA 0.876 55.701 54.840 -0.024 0.000 0.778 420 L CB -0.647 41.087 42.059 -0.542 0.000 0.928 420 L HN -0.225 nan 8.230 nan 0.000 0.446 421 D N 0.794 121.277 120.400 0.138 0.000 2.088 421 D HA -0.226 4.489 4.640 0.125 0.000 0.191 421 D C 2.088 178.476 176.300 0.147 0.000 0.992 421 D CA 1.578 55.697 54.000 0.197 0.000 0.831 421 D CB -0.344 40.587 40.800 0.218 0.000 0.973 421 D HN 0.311 nan 8.370 nan 0.000 0.447 422 R N 0.942 121.536 120.500 0.157 0.000 2.211 422 R HA -0.118 4.297 4.340 0.125 0.000 0.240 422 R C 1.875 178.216 176.300 0.069 0.000 1.144 422 R CA 1.015 57.182 56.100 0.112 0.000 0.992 422 R CB -0.686 29.686 30.300 0.120 0.000 0.869 422 R HN 0.249 nan 8.270 nan 0.000 0.462 423 L N 0.556 121.819 121.223 0.067 0.000 2.612 423 L HA 0.242 4.657 4.340 0.125 0.000 0.230 423 L C 0.971 177.862 176.870 0.035 0.000 1.140 423 L CA 0.502 55.355 54.840 0.021 0.000 0.896 423 L CB 0.264 42.314 42.059 -0.014 0.000 1.065 423 L HN 0.663 nan 8.230 nan 0.000 0.447 424 G N -0.342 108.495 108.800 0.062 0.000 2.143 424 G HA2 -0.215 3.820 3.960 0.125 0.000 0.249 424 G HA3 -0.215 3.820 3.960 0.125 0.000 0.249 424 G C 0.082 175.041 174.900 0.098 0.000 0.981 424 G CA -0.248 44.895 45.100 0.071 0.000 0.665 424 G HN 0.284 nan 8.290 nan 0.000 0.528 425 E N 0.497 120.766 120.200 0.116 0.000 2.313 425 E HA 0.607 5.032 4.350 0.125 0.000 0.276 425 E C 0.002 176.800 176.600 0.329 0.000 1.031 425 E CA 0.128 56.633 56.400 0.176 0.000 0.857 425 E CB 1.688 31.424 29.700 0.058 0.000 1.040 425 E HN 0.217 nan 8.360 nan 0.000 0.408 426 S N 1.869 117.753 115.700 0.306 0.000 2.595 426 S HA 0.310 4.856 4.470 0.125 0.000 0.281 426 S C -1.240 173.442 174.600 0.135 0.000 1.117 426 S CA -0.739 57.596 58.200 0.226 0.000 0.873 426 S CB 0.546 63.808 63.200 0.105 0.000 1.108 426 S HN 0.372 nan 8.310 nan 0.000 0.477 427 K N 1.752 122.119 120.400 -0.055 0.000 3.451 427 K HA -0.189 4.206 4.320 0.125 0.000 0.273 427 K C -0.352 176.230 176.600 -0.029 0.000 0.944 427 K CA 1.234 57.463 56.287 -0.097 0.000 0.734 427 K CB -2.473 30.011 32.500 -0.026 0.000 1.437 427 K HN 0.800 nan 8.250 nan 0.000 0.454 428 Y N -3.251 117.068 120.300 0.031 0.000 2.500 428 Y HA 0.349 4.974 4.550 0.125 0.000 0.246 428 Y C 1.510 177.415 175.900 0.009 0.000 1.146 428 Y CA -0.662 57.457 58.100 0.032 0.000 1.230 428 Y CB -0.096 38.394 38.460 0.051 0.000 1.214 428 Y HN 0.057 nan 8.280 nan 0.000 0.526 429 L N -0.255 120.867 121.223 -0.167 0.000 2.012 429 L HA -0.191 4.224 4.340 0.125 0.000 0.210 429 L C 2.468 179.342 176.870 0.006 0.000 1.073 429 L CA 1.907 56.711 54.840 -0.061 0.000 0.748 429 L CB -0.391 41.591 42.059 -0.129 0.000 0.891 429 L HN 0.361 nan 8.230 nan 0.000 0.431 430 M N 0.229 119.828 119.600 -0.003 0.000 2.080 430 M HA -0.156 4.399 4.480 0.125 0.000 0.260 430 M C 2.304 178.624 176.300 0.033 0.000 1.068 430 M CA 2.129 57.437 55.300 0.013 0.000 1.109 430 M CB -0.618 31.986 32.600 0.007 0.000 1.342 430 M HN 0.204 nan 8.290 nan 0.000 0.405 431 A N -0.626 122.228 122.820 0.057 0.000 1.972 431 A HA -0.122 4.273 4.320 0.125 0.000 0.219 431 A C 2.103 179.726 177.584 0.064 0.000 1.169 431 A CA 1.663 53.741 52.037 0.069 0.000 0.635 431 A CB -1.053 18.008 19.000 0.102 0.000 0.810 431 A HN 0.544 nan 8.150 nan 0.000 0.446 432 L N -0.251 121.015 121.223 0.072 0.000 2.109 432 L HA -0.035 4.380 4.340 0.125 0.000 0.207 432 L C 2.187 179.056 176.870 -0.002 0.000 1.086 432 L CA 2.354 57.203 54.840 0.016 0.000 0.760 432 L CB -0.528 41.507 42.059 -0.040 0.000 0.910 432 L HN 0.433 nan 8.230 nan 0.000 0.437 433 K N -0.670 119.740 120.400 0.017 0.000 2.026 433 K HA -0.179 4.216 4.320 0.125 0.000 0.208 433 K C 1.892 178.511 176.600 0.032 0.000 1.048 433 K CA 1.475 57.780 56.287 0.031 0.000 0.929 433 K CB -0.044 32.473 32.500 0.029 0.000 0.713 433 K HN 0.386 nan 8.250 nan 0.000 0.439 434 N N 1.262 119.979 118.700 0.030 0.000 2.036 434 N HA -0.203 4.612 4.740 0.125 0.000 0.195 434 N C 1.906 177.434 175.510 0.030 0.000 1.037 434 N CA 1.347 54.413 53.050 0.027 0.000 0.855 434 N CB -0.489 38.013 38.487 0.026 0.000 1.033 434 N HN 0.206 nan 8.380 nan 0.000 0.423 435 L N 0.237 121.483 121.223 0.038 0.000 2.127 435 L HA -0.194 4.221 4.340 0.125 0.000 0.211 435 L C 2.414 179.317 176.870 0.055 0.000 1.089 435 L CA 0.847 55.716 54.840 0.048 0.000 0.757 435 L CB -0.447 41.653 42.059 0.067 0.000 0.899 435 L HN 0.248 nan 8.230 nan 0.000 0.434 436 C N -0.375 118.959 119.300 0.057 0.000 2.466 436 C HA -0.112 4.423 4.460 0.125 0.000 0.278 436 C C 2.402 177.414 174.990 0.035 0.000 1.288 436 C CA 0.372 59.427 59.018 0.061 0.000 1.722 436 C CB -0.632 27.159 27.740 0.085 0.000 2.017 436 C HN 0.539 nan 8.230 nan 0.000 0.488 437 D N 0.877 121.294 120.400 0.029 0.000 2.219 437 D HA -0.036 4.679 4.640 0.125 0.000 0.205 437 D C 1.846 178.154 176.300 0.013 0.000 0.970 437 D CA 0.916 54.927 54.000 0.017 0.000 0.851 437 D CB -0.330 40.479 40.800 0.015 0.000 0.943 437 D HN 0.464 nan 8.370 nan 0.000 0.488 438 L N -0.164 121.068 121.223 0.016 0.000 2.552 438 L HA 0.080 4.495 4.340 0.125 0.000 0.227 438 L C 1.499 178.376 176.870 0.012 0.000 1.146 438 L CA 0.432 55.278 54.840 0.010 0.000 0.858 438 L CB -0.265 41.799 42.059 0.007 0.000 0.969 438 L HN 0.097 nan 8.230 nan 0.000 0.451 439 G N 0.220 109.031 108.800 0.018 0.000 2.153 439 G HA2 -0.311 3.724 3.960 0.125 0.000 0.252 439 G HA3 -0.311 3.724 3.960 0.125 0.000 0.252 439 G C 0.757 175.677 174.900 0.033 0.000 0.994 439 G CA 0.567 45.679 45.100 0.020 0.000 0.698 439 G HN 0.422 nan 8.290 nan 0.000 0.521 440 I N -0.845 119.750 120.570 0.042 0.000 2.852 440 I HA 0.133 4.378 4.170 0.125 0.000 0.264 440 I C 0.830 177.005 176.117 0.096 0.000 1.179 440 I CA 0.701 62.033 61.300 0.054 0.000 1.480 440 I CB 0.288 38.313 38.000 0.041 0.000 1.111 440 I HN 0.083 nan 8.210 nan 0.000 0.441 441 V N 0.835 120.813 119.914 0.107 0.000 2.735 441 V HA 0.344 4.539 4.120 0.125 0.000 0.310 441 V C -1.088 175.072 176.094 0.110 0.000 1.061 441 V CA -0.869 61.525 62.300 0.157 0.000 0.913 441 V CB 2.267 34.213 31.823 0.205 0.000 1.005 441 V HN 0.001 nan 8.190 nan 0.000 0.428 442 D N 4.864 125.323 120.400 0.097 0.000 2.278 442 D HA 0.424 5.140 4.640 0.125 0.000 0.245 442 D C -2.663 173.521 176.300 -0.194 0.000 1.052 442 D CA -1.192 52.757 54.000 -0.086 0.000 0.834 442 D CB 2.708 43.395 40.800 -0.189 0.000 1.194 442 D HN 0.296 nan 8.370 nan 0.000 0.481 443 P HA 0.205 nan 4.420 nan 0.000 0.284 443 P C -1.047 175.879 177.300 -0.623 0.000 1.253 443 P CA -0.369 62.540 63.100 -0.318 0.000 0.800 443 P CB 0.644 32.270 31.700 -0.123 0.000 0.961 444 Y N 3.151 123.225 120.300 -0.377 0.000 2.748 444 Y HA 0.272 4.897 4.550 0.126 0.000 0.359 444 Y C -1.793 173.932 175.900 -0.292 0.000 1.030 444 Y CA -2.261 55.674 58.100 -0.276 0.000 1.169 444 Y CB 0.995 39.253 38.460 -0.336 0.000 1.127 444 Y HN 0.302 nan 8.280 nan 0.000 0.644 445 P HA 0.101 nan 4.420 nan 0.000 0.271 445 P C -2.698 174.552 177.300 -0.082 0.000 1.233 445 P CA -1.507 61.521 63.100 -0.120 0.000 0.789 445 P CB 0.733 32.380 31.700 -0.088 0.000 0.951 446 P HA 0.168 nan 4.420 nan 0.000 0.268 446 P C -0.592 176.639 177.300 -0.115 0.000 1.205 446 P CA 0.499 63.554 63.100 -0.076 0.000 0.771 446 P CB 0.258 31.956 31.700 -0.003 0.000 0.858 447 L N 3.757 124.865 121.223 -0.191 0.000 2.276 447 L HA 0.431 4.846 4.340 0.125 0.000 0.286 447 L C -0.433 176.244 176.870 -0.321 0.000 1.024 447 L CA -0.466 54.214 54.840 -0.268 0.000 0.826 447 L CB 0.669 42.518 42.059 -0.351 0.000 1.211 447 L HN 0.371 nan 8.230 nan 0.000 0.422 448 c N 0.921 119.275 118.600 -0.410 0.000 2.614 448 c HA 0.513 5.158 4.570 0.125 0.000 0.320 448 c C 0.174 173.832 174.090 -0.721 0.000 1.200 448 c CA -0.867 55.192 56.329 -0.450 0.000 1.700 448 c CB 2.031 44.357 42.510 -0.306 0.000 2.275 448 c HN 0.665 nan 8.230 nan 0.000 0.492 449 D N 0.065 120.209 120.400 -0.427 0.000 2.466 449 D HA 0.401 5.117 4.640 0.125 0.000 0.262 449 D C -0.033 176.189 176.300 -0.130 0.000 1.177 449 D CA -0.326 53.492 54.000 -0.304 0.000 1.035 449 D CB 0.851 41.537 40.800 -0.191 0.000 1.105 449 D HN 0.339 nan 8.370 nan 0.000 0.551 450 I N 1.355 121.931 120.570 0.010 0.000 2.948 450 I HA -0.156 4.090 4.170 0.125 0.000 0.303 450 I C 1.089 177.190 176.117 -0.028 0.000 1.224 450 I CA 0.712 62.047 61.300 0.059 0.000 1.442 450 I CB 0.059 38.074 38.000 0.025 0.000 1.328 450 I HN 0.250 nan 8.210 nan 0.000 0.578 451 K N 4.851 125.241 120.400 -0.016 0.000 2.489 451 K HA 0.214 4.609 4.320 0.125 0.000 0.278 451 K C 1.043 177.581 176.600 -0.103 0.000 1.000 451 K CA 0.940 57.189 56.287 -0.063 0.000 1.012 451 K CB -0.039 32.437 32.500 -0.040 0.000 0.903 451 K HN 0.892 nan 8.250 nan 0.000 0.485 452 G N 2.017 110.713 108.800 -0.173 0.000 2.217 452 G HA2 -0.303 3.732 3.960 0.125 0.000 0.246 452 G HA3 -0.303 3.732 3.960 0.125 0.000 0.246 452 G C 0.013 174.641 174.900 -0.453 0.000 0.990 452 G CA 0.325 45.282 45.100 -0.239 0.000 0.627 452 G HN 0.901 nan 8.290 nan 0.000 0.522 453 S N -0.270 115.200 115.700 -0.383 0.000 2.632 453 S HA 0.754 5.299 4.470 0.125 0.000 0.267 453 S C -0.271 173.968 174.600 -0.601 0.000 1.276 453 S CA -0.462 57.485 58.200 -0.420 0.000 0.998 453 S CB 1.341 64.415 63.200 -0.211 0.000 0.953 453 S HN 0.518 nan 8.310 nan 0.000 0.547 454 Y N -0.033 120.165 120.300 -0.170 0.000 2.468 454 Y HA 0.626 5.251 4.550 0.125 0.000 0.342 454 Y C 0.623 176.403 175.900 -0.200 0.000 1.021 454 Y CA -0.679 57.302 58.100 -0.200 0.000 1.079 454 Y CB 2.474 40.808 38.460 -0.211 0.000 1.226 454 Y HN 0.948 nan 8.280 nan 0.000 0.460 455 T N -0.596 113.923 114.554 -0.058 0.000 2.912 455 T HA 0.928 5.353 4.350 0.125 0.000 0.299 455 T C -0.930 173.700 174.700 -0.116 0.000 1.052 455 T CA -0.831 61.225 62.100 -0.074 0.000 0.996 455 T CB 1.734 70.560 68.868 -0.071 0.000 1.070 455 T HN 0.898 nan 8.240 nan 0.000 0.465 456 A N 1.846 124.603 122.820 -0.104 0.000 2.423 456 A HA 0.902 5.297 4.320 0.125 0.000 0.304 456 A C -0.832 176.612 177.584 -0.234 0.000 1.104 456 A CA -0.880 51.040 52.037 -0.196 0.000 0.757 456 A CB 2.122 21.023 19.000 -0.164 0.000 1.313 456 A HN 1.059 nan 8.150 nan 0.000 0.423 457 Q N 0.548 120.060 119.800 -0.480 0.000 2.353 457 Q HA 0.657 5.072 4.340 0.125 0.000 0.275 457 Q C -2.374 173.082 176.000 -0.906 0.000 1.029 457 Q CA -0.411 55.000 55.803 -0.653 0.000 0.848 457 Q CB 1.670 29.983 28.738 -0.708 0.000 1.390 457 Q HN 0.604 nan 8.270 nan 0.000 0.401 458 F N 1.349 121.043 119.950 -0.427 0.000 2.561 458 F HA 0.495 5.097 4.527 0.125 0.000 0.313 458 F C -0.403 175.206 175.800 -0.319 0.000 1.126 458 F CA -0.464 57.332 58.000 -0.342 0.000 0.918 458 F CB 2.382 41.225 39.000 -0.261 0.000 1.199 458 F HN 0.590 nan 8.300 nan 0.000 0.444 459 E N 2.423 122.553 120.200 -0.118 0.000 2.356 459 E HA 0.446 4.871 4.350 0.125 0.000 0.275 459 E C -1.803 174.693 176.600 -0.174 0.000 0.904 459 E CA -0.665 55.657 56.400 -0.129 0.000 0.757 459 E CB 1.713 31.327 29.700 -0.144 0.000 1.232 459 E HN 0.612 nan 8.360 nan 0.000 0.442 460 H N 0.729 119.803 119.070 0.006 0.000 2.961 460 H HA 0.370 5.002 4.556 0.126 0.000 0.371 460 H C -1.046 174.232 175.328 -0.084 0.000 1.190 460 H CA -0.500 55.523 56.048 -0.042 0.000 1.138 460 H CB 2.334 32.068 29.762 -0.046 0.000 1.816 460 H HN 0.404 nan 8.280 nan 0.000 0.551 461 T N 3.629 118.216 114.554 0.057 0.000 2.795 461 T HA 0.524 4.950 4.350 0.125 0.000 0.282 461 T C 0.611 175.250 174.700 -0.101 0.000 0.980 461 T CA -0.646 61.435 62.100 -0.032 0.000 1.012 461 T CB 0.344 69.202 68.868 -0.017 0.000 0.936 461 T HN 0.449 nan 8.240 nan 0.000 0.457 462 I N 0.486 120.982 120.570 -0.124 0.000 2.785 462 I HA 0.695 4.941 4.170 0.125 0.000 0.302 462 I C -1.408 174.567 176.117 -0.236 0.000 1.069 462 I CA -1.489 59.704 61.300 -0.178 0.000 1.045 462 I CB 1.761 39.682 38.000 -0.132 0.000 1.236 462 I HN 0.423 nan 8.210 nan 0.000 0.429 463 L N 5.649 126.676 121.223 -0.327 0.000 2.305 463 L HA 0.447 4.862 4.340 0.125 0.000 0.284 463 L C -0.366 176.309 176.870 -0.324 0.000 1.013 463 L CA -0.641 53.944 54.840 -0.427 0.000 0.819 463 L CB 1.756 43.402 42.059 -0.688 0.000 1.227 463 L HN 0.553 nan 8.230 nan 0.000 0.417 464 L N 4.636 125.766 121.223 -0.156 0.000 2.466 464 L HA 0.329 4.745 4.340 0.125 0.000 0.248 464 L C 0.548 177.404 176.870 -0.023 0.000 1.240 464 L CA -0.217 54.641 54.840 0.030 0.000 1.180 464 L CB -0.442 41.702 42.059 0.141 0.000 1.413 464 L HN 0.629 nan 8.230 nan 0.000 0.406 465 R N 1.403 121.784 120.500 -0.199 0.000 2.679 465 R HA 0.132 4.547 4.340 0.125 0.000 0.269 465 R C -1.329 174.981 176.300 0.017 0.000 1.076 465 R CA -1.449 54.511 56.100 -0.234 0.000 1.160 465 R CB 0.329 30.308 30.300 -0.535 0.000 1.054 465 R HN 0.069 nan 8.270 nan 0.000 0.507 466 P HA -0.177 nan 4.420 nan 0.000 0.215 466 P C 1.034 178.309 177.300 -0.041 0.000 1.153 466 P CA 1.595 64.698 63.100 0.005 0.000 0.853 466 P CB 0.192 31.922 31.700 0.051 0.000 0.788 467 T N -5.100 109.436 114.554 -0.031 0.000 3.051 467 T HA 0.111 4.536 4.350 0.125 0.000 0.255 467 T C 0.869 175.531 174.700 -0.063 0.000 1.085 467 T CA 0.443 62.498 62.100 -0.076 0.000 1.109 467 T CB -1.121 67.705 68.868 -0.070 0.000 0.921 467 T HN 0.278 nan 8.240 nan 0.000 0.488 468 C N -0.442 118.820 119.300 -0.063 0.000 3.295 468 C HA 0.740 5.275 4.460 0.125 0.000 0.341 468 C C -1.429 173.225 174.990 -0.560 0.000 1.418 468 C CA -1.666 57.165 59.018 -0.312 0.000 1.240 468 C CB 1.268 28.831 27.740 -0.296 0.000 1.562 468 C HN 0.459 nan 8.230 nan 0.000 0.457 469 K N 1.152 121.011 120.400 -0.903 0.000 2.293 469 K HA 0.528 4.923 4.320 0.125 0.000 0.267 469 K C -0.582 175.742 176.600 -0.460 0.000 1.010 469 K CA 0.197 56.045 56.287 -0.732 0.000 0.875 469 K CB 0.909 32.882 32.500 -0.878 0.000 1.106 469 K HN 0.861 nan 8.250 nan 0.000 0.450 470 E N 3.882 123.847 120.200 -0.391 0.000 2.151 470 E HA 0.182 4.607 4.350 0.125 0.000 0.275 470 E C -1.114 175.308 176.600 -0.297 0.000 0.936 470 E CA -0.842 55.358 56.400 -0.334 0.000 0.777 470 E CB 1.424 30.915 29.700 -0.349 0.000 1.108 470 E HN 0.345 nan 8.360 nan 0.000 0.401 471 V N 6.597 126.345 119.914 -0.277 0.000 2.174 471 V HA 0.004 4.199 4.120 0.125 0.000 0.259 471 V C 1.335 177.260 176.094 -0.282 0.000 1.261 471 V CA -0.084 62.042 62.300 -0.291 0.000 1.137 471 V CB 0.260 31.878 31.823 -0.342 0.000 1.290 471 V HN 0.749 nan 8.190 nan 0.000 0.486 472 V N 4.103 123.877 119.914 -0.233 0.000 2.380 472 V HA -0.217 3.978 4.120 0.125 0.000 0.251 472 V C 2.299 178.308 176.094 -0.143 0.000 1.063 472 V CA 2.923 65.123 62.300 -0.166 0.000 1.055 472 V CB 0.174 31.921 31.823 -0.127 0.000 0.657 472 V HN 0.944 nan 8.190 nan 0.000 0.455 473 S N -0.515 115.093 115.700 -0.154 0.000 2.631 473 S HA 0.129 4.674 4.470 0.125 0.000 0.217 473 S C 0.955 175.439 174.600 -0.192 0.000 0.958 473 S CA -0.186 57.949 58.200 -0.108 0.000 0.920 473 S CB -0.363 62.820 63.200 -0.029 0.000 0.776 473 S HN 0.609 nan 8.310 nan 0.000 0.517 474 R N 1.312 121.564 120.500 -0.414 0.000 2.694 474 R HA 0.572 4.987 4.340 0.125 0.000 0.268 474 R C 0.458 176.607 176.300 -0.252 0.000 1.061 474 R CA 0.920 56.719 56.100 -0.502 0.000 1.133 474 R CB 0.100 30.118 30.300 -0.469 0.000 1.020 474 R HN 0.349 nan 8.270 nan 0.000 0.475 475 G N 0.840 109.501 108.800 -0.232 0.000 2.749 475 G HA2 0.155 4.190 3.960 0.125 0.000 0.300 475 G HA3 0.155 4.190 3.960 0.125 0.000 0.300 475 G C -0.667 174.166 174.900 -0.112 0.000 1.352 475 G CA -0.459 44.551 45.100 -0.150 0.000 0.789 475 G HN 0.544 nan 8.290 nan 0.000 0.509 476 D N 0.047 120.409 120.400 -0.064 0.000 2.117 476 D HA -0.064 4.651 4.640 0.125 0.000 0.197 476 D C 2.132 178.421 176.300 -0.019 0.000 0.987 476 D CA 1.850 55.829 54.000 -0.034 0.000 0.829 476 D CB 0.001 40.793 40.800 -0.013 0.000 0.961 476 D HN 0.493 nan 8.370 nan 0.000 0.460 477 D N -0.486 119.905 120.400 -0.015 0.000 2.084 477 D HA -0.127 4.588 4.640 0.125 0.000 0.196 477 D C 1.017 177.421 176.300 0.173 0.000 0.985 477 D CA 1.353 55.392 54.000 0.066 0.000 0.826 477 D CB -0.474 40.384 40.800 0.097 0.000 0.978 477 D HN 0.447 nan 8.370 nan 0.000 0.456 478 Y N 0.000 120.318 120.300 0.029 0.000 2.660 478 Y HA 0.000 4.625 4.550 0.126 0.000 0.201 478 Y CA 0.000 58.139 58.100 0.066 0.000 1.940 478 Y CB 0.000 38.488 38.460 0.047 0.000 1.050 478 Y HN 0.000 nan 8.280 nan 0.000 0.758