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 1r5g_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 0.000 176.541 176.600 -0.098 0.000 0.988 110 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 110 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 111 V N 1.448 121.327 119.914 -0.059 0.000 2.531 111 V HA 0.627 4.826 4.120 0.130 0.000 0.301 111 V C -0.215 175.865 176.094 -0.024 0.000 1.034 111 V CA -0.931 61.343 62.300 -0.044 0.000 0.865 111 V CB 1.838 33.641 31.823 -0.032 0.000 0.995 111 V HN 0.118 nan 8.190 nan 0.000 0.424 112 Q N 3.510 123.303 119.800 -0.012 0.000 2.364 112 Q HA 0.429 4.847 4.340 0.130 0.000 0.267 112 Q C 0.472 176.469 176.000 -0.006 0.000 0.999 112 Q CA 0.655 56.457 55.803 -0.002 0.000 0.886 112 Q CB 1.007 29.755 28.738 0.016 0.000 1.243 112 Q HN 1.162 nan 8.270 nan 0.000 0.415 113 T N 0.712 115.256 114.554 -0.015 0.000 2.913 113 T HA 0.233 4.661 4.350 0.130 0.000 0.287 113 T C 0.309 175.001 174.700 -0.014 0.000 1.008 113 T CA -0.366 61.725 62.100 -0.015 0.000 1.067 113 T CB 0.841 69.695 68.868 -0.023 0.000 0.996 113 T HN 0.620 nan 8.240 nan 0.000 0.513 114 D N 2.189 122.592 120.400 0.006 0.000 2.564 114 D HA -0.088 4.630 4.640 0.130 0.000 0.209 114 D C -1.773 174.534 176.300 0.012 0.000 1.075 114 D CA 1.613 55.631 54.000 0.030 0.000 0.922 114 D CB -1.718 39.109 40.800 0.044 0.000 1.186 114 D HN 0.498 nan 8.370 nan 0.000 0.487 115 P HA 0.216 nan 4.420 nan 0.000 0.280 115 P C -2.546 174.605 177.300 -0.248 0.000 1.300 115 P CA -0.995 62.025 63.100 -0.133 0.000 0.785 115 P CB 1.153 32.818 31.700 -0.058 0.000 0.874 116 P HA -0.136 nan 4.420 nan 0.000 0.257 116 P C 0.517 177.697 177.300 -0.199 0.000 1.153 116 P CA 1.101 64.062 63.100 -0.233 0.000 0.762 116 P CB 0.149 31.700 31.700 -0.249 0.000 0.743 117 S N 0.924 116.562 115.700 -0.104 0.000 2.617 117 S HA 0.092 4.640 4.470 0.130 0.000 0.278 117 S C 0.191 174.768 174.600 -0.038 0.000 1.082 117 S CA -0.214 57.941 58.200 -0.075 0.000 1.228 117 S CB -0.048 63.112 63.200 -0.066 0.000 1.130 117 S HN 0.120 nan 8.310 nan 0.000 0.621 118 V N 4.430 124.330 119.914 -0.023 0.000 2.461 118 V HA 0.433 4.631 4.120 0.130 0.000 0.275 118 V C -2.512 173.596 176.094 0.024 0.000 1.047 118 V CA -1.766 60.535 62.300 0.001 0.000 0.955 118 V CB 0.715 32.541 31.823 0.006 0.000 0.988 118 V HN 0.210 nan 8.190 nan 0.000 0.471 119 P HA 0.078 nan 4.420 nan 0.000 0.266 119 P C 1.011 178.376 177.300 0.108 0.000 1.195 119 P CA -0.109 63.020 63.100 0.047 0.000 0.768 119 P CB 0.471 32.194 31.700 0.039 0.000 0.838 120 I N 1.454 122.098 120.570 0.124 0.000 2.335 120 I HA -0.227 4.021 4.170 0.130 0.000 0.251 120 I C 2.321 178.696 176.117 0.430 0.000 1.129 120 I CA 1.319 62.768 61.300 0.248 0.000 1.402 120 I CB -1.638 36.430 38.000 0.114 0.000 1.069 120 I HN 0.466 nan 8.210 nan 0.000 0.424 121 C N 1.321 120.802 119.300 0.300 0.000 2.419 121 C HA -0.168 4.370 4.460 0.130 0.000 0.281 121 C C 2.226 177.376 174.990 0.267 0.000 1.336 121 C CA 1.026 60.269 59.018 0.373 0.000 1.770 121 C CB -1.007 26.855 27.740 0.203 0.000 1.929 121 C HN 0.455 nan 8.230 nan 0.000 0.509 122 D N 0.023 120.531 120.400 0.181 0.000 2.346 122 D HA 0.081 4.799 4.640 0.130 0.000 0.206 122 D C 1.925 178.261 176.300 0.061 0.000 1.001 122 D CA 0.589 54.647 54.000 0.097 0.000 0.871 122 D CB -0.207 40.625 40.800 0.054 0.000 0.943 122 D HN 0.499 nan 8.370 nan 0.000 0.518 123 L N -0.552 120.738 121.223 0.112 0.000 2.492 123 L HA -0.021 4.397 4.340 0.130 0.000 0.223 123 L C 0.023 176.654 176.870 -0.398 0.000 1.132 123 L CA 0.640 55.424 54.840 -0.094 0.000 0.850 123 L CB 0.039 42.084 42.059 -0.023 0.000 0.966 123 L HN -0.023 nan 8.230 nan 0.000 0.454 124 Y N -0.953 119.343 120.300 -0.007 0.000 2.535 124 Y HA 0.252 4.880 4.550 0.131 0.000 0.351 124 Y C -1.523 174.266 175.900 -0.184 0.000 1.050 124 Y CA -2.448 55.562 58.100 -0.151 0.000 1.168 124 Y CB 0.090 38.330 38.460 -0.366 0.000 1.116 124 Y HN -0.117 nan 8.280 nan 0.000 0.654 125 P HA -0.273 nan 4.420 nan 0.000 0.218 125 P C 0.675 177.947 177.300 -0.047 0.000 1.154 125 P CA 2.038 65.122 63.100 -0.027 0.000 0.872 125 P CB 0.308 31.987 31.700 -0.034 0.000 0.790 126 N N -0.597 118.062 118.700 -0.069 0.000 2.585 126 N HA -0.019 4.799 4.740 0.130 0.000 0.188 126 N C 1.446 176.884 175.510 -0.120 0.000 1.102 126 N CA 1.269 54.274 53.050 -0.075 0.000 0.920 126 N CB -1.549 36.900 38.487 -0.064 0.000 0.963 126 N HN 0.319 nan 8.380 nan 0.000 0.447 127 G N -1.390 107.280 108.800 -0.216 0.000 2.153 127 G HA2 -0.255 3.783 3.960 0.130 0.000 0.252 127 G HA3 -0.255 3.783 3.960 0.130 0.000 0.252 127 G C -0.435 174.194 174.900 -0.452 0.000 0.994 127 G CA 0.440 45.370 45.100 -0.284 0.000 0.698 127 G HN 0.348 nan 8.290 nan 0.000 0.521 128 V N 0.976 120.580 119.914 -0.517 0.000 2.334 128 V HA 0.680 4.878 4.120 0.130 0.000 0.281 128 V C 0.056 175.818 176.094 -0.553 0.000 1.016 128 V CA -0.813 61.281 62.300 -0.343 0.000 0.832 128 V CB 0.803 32.550 31.823 -0.126 0.000 0.999 128 V HN 0.231 nan 8.190 nan 0.000 0.439 129 F N 5.817 125.697 119.950 -0.117 0.000 2.432 129 F HA 0.578 5.182 4.527 0.129 0.000 0.329 129 F C -1.691 173.981 175.800 -0.214 0.000 1.076 129 F CA -2.777 55.020 58.000 -0.337 0.000 1.018 129 F CB 0.855 39.656 39.000 -0.333 0.000 1.201 129 F HN 0.305 nan 8.300 nan 0.000 0.489 130 P HA 0.028 nan 4.420 nan 0.000 0.264 130 P C -0.906 176.397 177.300 0.005 0.000 1.193 130 P CA -0.081 63.011 63.100 -0.013 0.000 0.763 130 P CB 0.667 32.370 31.700 0.006 0.000 0.810 131 K N 1.567 121.967 120.400 -0.000 0.000 2.180 131 K HA 0.399 4.797 4.320 0.130 0.000 0.251 131 K C 1.282 177.851 176.600 -0.053 0.000 1.014 131 K CA -0.399 55.874 56.287 -0.023 0.000 0.913 131 K CB 0.322 32.796 32.500 -0.043 0.000 1.008 131 K HN 0.544 nan 8.250 nan 0.000 0.490 132 G N 0.026 108.774 108.800 -0.087 0.000 2.543 132 G HA2 0.020 4.058 3.960 0.130 0.000 0.267 132 G HA3 0.020 4.058 3.960 0.130 0.000 0.267 132 G C -0.896 173.920 174.900 -0.140 0.000 1.406 132 G CA -0.384 44.645 45.100 -0.118 0.000 1.048 132 G HN 0.609 nan 8.290 nan 0.000 0.548 133 Q N 0.232 119.928 119.800 -0.173 0.000 2.281 133 Q HA 0.119 4.537 4.340 0.130 0.000 0.267 133 Q C -0.524 175.361 176.000 -0.193 0.000 1.053 133 Q CA 0.269 55.969 55.803 -0.172 0.000 0.905 133 Q CB 0.178 28.802 28.738 -0.190 0.000 1.195 133 Q HN 0.420 nan 8.270 nan 0.000 0.398 134 E N 3.435 123.529 120.200 -0.178 0.000 2.200 134 E HA 0.270 4.698 4.350 0.130 0.000 0.283 134 E C -1.092 175.381 176.600 -0.211 0.000 1.015 134 E CA -0.502 55.771 56.400 -0.211 0.000 0.819 134 E CB 1.028 30.616 29.700 -0.185 0.000 1.081 134 E HN 0.621 nan 8.360 nan 0.000 0.397 135 C N 2.500 121.638 119.300 -0.270 0.000 2.634 135 C HA 0.323 4.862 4.460 0.130 0.000 0.313 135 C C 0.169 174.962 174.990 -0.328 0.000 1.198 135 C CA -0.941 57.923 59.018 -0.256 0.000 1.605 135 C CB 1.174 28.770 27.740 -0.240 0.000 2.196 135 C HN 0.791 nan 8.230 nan 0.000 0.486 136 E N 0.817 120.876 120.200 -0.234 0.000 2.338 136 E HA 0.203 4.631 4.350 0.130 0.000 0.272 136 E C -1.065 175.414 176.600 -0.201 0.000 1.029 136 E CA -0.216 56.058 56.400 -0.210 0.000 0.872 136 E CB 0.462 30.098 29.700 -0.105 0.000 1.015 136 E HN 0.578 nan 8.360 nan 0.000 0.417 137 Y N 4.566 124.793 120.300 -0.121 0.000 2.702 137 Y HA 0.028 4.651 4.550 0.122 0.000 0.336 137 Y C -1.532 174.335 175.900 -0.056 0.000 1.235 137 Y CA -1.430 56.612 58.100 -0.097 0.000 1.492 137 Y CB 0.002 38.397 38.460 -0.108 0.000 1.308 137 Y HN 0.480 nan 8.280 nan 0.000 0.589 138 P HA 0.055 nan 4.420 nan 0.000 0.271 138 P C -2.514 174.835 177.300 0.082 0.000 1.218 138 P CA -1.133 62.011 63.100 0.073 0.000 0.780 138 P CB 0.415 32.145 31.700 0.049 0.000 0.901 139 P HA 0.072 nan 4.420 nan 0.000 0.272 139 P C -0.004 177.325 177.300 0.048 0.000 1.230 139 P CA 0.062 63.201 63.100 0.065 0.000 0.788 139 P CB 0.262 31.992 31.700 0.050 0.000 0.949 140 T N -2.013 112.569 114.554 0.046 0.000 2.874 140 T HA 0.115 4.544 4.350 0.130 0.000 0.281 140 T C 1.612 176.324 174.700 0.020 0.000 0.994 140 T CA -0.535 61.582 62.100 0.029 0.000 1.015 140 T CB 0.464 69.348 68.868 0.027 0.000 1.028 140 T HN 0.550 nan 8.240 nan 0.000 0.523 141 Q N 0.729 120.537 119.800 0.012 0.000 2.217 141 Q HA -0.255 4.164 4.340 0.130 0.000 0.209 141 Q C 1.052 177.057 176.000 0.007 0.000 0.988 141 Q CA 2.070 57.878 55.803 0.008 0.000 0.878 141 Q CB -0.630 28.110 28.738 0.004 0.000 0.909 141 Q HN 0.701 nan 8.270 nan 0.000 0.424 142 D N 0.255 120.659 120.400 0.007 0.000 2.309 142 D HA -0.052 4.666 4.640 0.130 0.000 0.212 142 D C 1.216 177.520 176.300 0.007 0.000 0.968 142 D CA 1.406 55.408 54.000 0.004 0.000 0.882 142 D CB 0.185 40.985 40.800 0.000 0.000 0.918 142 D HN 0.648 nan 8.370 nan 0.000 0.503 143 G N 1.431 110.239 108.800 0.014 0.000 2.176 143 G HA2 -0.300 3.738 3.960 0.130 0.000 0.232 143 G HA3 -0.300 3.738 3.960 0.130 0.000 0.232 143 G C 0.451 175.368 174.900 0.027 0.000 0.986 143 G CA -0.058 45.053 45.100 0.018 0.000 0.643 143 G HN 0.364 nan 8.290 nan 0.000 0.522 144 R N 1.420 121.937 120.500 0.030 0.000 2.502 144 R HA 0.368 4.786 4.340 0.130 0.000 0.292 144 R C 0.922 177.274 176.300 0.086 0.000 0.998 144 R CA 0.896 57.022 56.100 0.043 0.000 1.056 144 R CB 0.132 30.451 30.300 0.032 0.000 0.939 144 R HN 0.241 nan 8.270 nan 0.000 0.411 145 T N 1.771 116.389 114.554 0.107 0.000 2.754 145 T HA 0.371 4.799 4.350 0.130 0.000 0.286 145 T C 0.543 175.409 174.700 0.276 0.000 0.997 145 T CA 0.215 62.403 62.100 0.147 0.000 0.982 145 T CB 1.038 69.982 68.868 0.127 0.000 1.027 145 T HN 0.700 nan 8.240 nan 0.000 0.529 146 A N 0.680 123.644 122.820 0.239 0.000 2.624 146 A HA 0.661 5.060 4.320 0.130 0.000 0.287 146 A C 1.762 179.331 177.584 -0.025 0.000 1.087 146 A CA 0.557 52.718 52.037 0.206 0.000 0.964 146 A CB -0.412 18.674 19.000 0.143 0.000 1.231 146 A HN 0.938 nan 8.150 nan 0.000 0.551 147 A N 0.432 123.317 122.820 0.107 0.000 2.067 147 A HA -0.066 4.332 4.320 0.130 0.000 0.219 147 A C 1.865 179.466 177.584 0.030 0.000 1.158 147 A CA 1.357 53.414 52.037 0.035 0.000 0.661 147 A CB -0.937 18.106 19.000 0.071 0.000 0.801 147 A HN 1.067 nan 8.150 nan 0.000 0.452 148 W N 0.677 121.990 121.300 0.023 0.000 2.364 148 W HA -0.175 4.491 4.660 0.009 0.000 0.281 148 W C 1.472 178.008 176.519 0.028 0.000 1.219 148 W CA 1.014 58.370 57.345 0.020 0.000 1.220 148 W CB -0.860 28.610 29.460 0.016 0.000 1.127 148 W HN 0.326 nan 8.180 nan 0.000 0.556 149 R N 0.518 120.557 120.500 -0.768 0.000 2.115 149 R HA -0.053 4.366 4.340 0.130 0.000 0.226 149 R C 2.277 178.414 176.300 -0.272 0.000 1.100 149 R CA 1.843 57.529 56.100 -0.689 0.000 0.980 149 R CB -0.959 28.860 30.300 -0.801 0.000 0.875 149 R HN 0.077 nan 8.270 nan 0.000 0.445 150 T N 0.455 114.894 114.554 -0.192 0.000 2.760 150 T HA -0.152 4.276 4.350 0.130 0.000 0.269 150 T C 1.310 175.971 174.700 -0.065 0.000 1.047 150 T CA 1.962 63.994 62.100 -0.113 0.000 1.139 150 T CB -0.184 68.637 68.868 -0.077 0.000 0.855 150 T HN 0.499 nan 8.240 nan 0.000 0.471 151 T N -0.500 114.034 114.554 -0.033 0.000 3.999 151 T HA 0.341 4.770 4.350 0.130 0.000 0.222 151 T C -0.342 174.385 174.700 0.044 0.000 0.996 151 T CA -0.651 61.452 62.100 0.004 0.000 1.598 151 T CB -0.015 68.861 68.868 0.014 0.000 0.762 151 T HN 0.143 nan 8.240 nan 0.000 0.632 152 S N 0.338 116.068 115.700 0.050 0.000 2.567 152 S HA 0.425 4.973 4.470 0.130 0.000 0.262 152 S C 1.077 175.733 174.600 0.093 0.000 1.237 152 S CA -0.539 57.733 58.200 0.121 0.000 1.093 152 S CB 1.110 64.453 63.200 0.239 0.000 1.095 152 S HN 0.387 nan 8.310 nan 0.000 0.489 153 E N 2.910 123.154 120.200 0.074 0.000 2.535 153 E HA -0.388 4.040 4.350 0.130 0.000 0.249 153 E C 1.792 178.431 176.600 0.066 0.000 1.106 153 E CA 2.749 59.185 56.400 0.061 0.000 1.212 153 E CB -0.460 29.274 29.700 0.057 0.000 1.058 153 E HN 1.006 nan 8.360 nan 0.000 0.469 154 E N -0.096 120.155 120.200 0.085 0.000 2.021 154 E HA -0.253 4.175 4.350 0.130 0.000 0.200 154 E C 1.847 178.495 176.600 0.079 0.000 1.015 154 E CA 1.387 57.840 56.400 0.087 0.000 0.824 154 E CB -0.303 29.467 29.700 0.117 0.000 0.762 154 E HN 0.032 nan 8.360 nan 0.000 0.454 155 K N 0.895 121.342 120.400 0.078 0.000 2.057 155 K HA -0.071 4.327 4.320 0.130 0.000 0.207 155 K C 2.044 178.669 176.600 0.042 0.000 1.049 155 K CA 0.943 57.256 56.287 0.043 0.000 0.931 155 K CB -0.380 32.103 32.500 -0.029 0.000 0.714 155 K HN 0.098 nan 8.250 nan 0.000 0.440 156 K N 1.292 121.713 120.400 0.036 0.000 2.103 156 K HA -0.086 4.312 4.320 0.130 0.000 0.207 156 K C 1.923 178.558 176.600 0.059 0.000 1.048 156 K CA 1.405 57.715 56.287 0.038 0.000 0.930 156 K CB -0.116 32.403 32.500 0.031 0.000 0.716 156 K HN 0.090 nan 8.250 nan 0.000 0.444 157 A N 1.449 124.304 122.820 0.059 0.000 1.855 157 A HA -0.115 4.283 4.320 0.130 0.000 0.215 157 A C 2.416 180.045 177.584 0.075 0.000 1.191 157 A CA 1.243 53.316 52.037 0.060 0.000 0.613 157 A CB -0.690 18.342 19.000 0.053 0.000 0.829 157 A HN 0.300 nan 8.150 nan 0.000 0.442 158 L N -0.394 120.878 121.223 0.082 0.000 2.043 158 L HA -0.252 4.167 4.340 0.130 0.000 0.212 158 L C 2.547 179.510 176.870 0.155 0.000 1.075 158 L CA 1.962 56.862 54.840 0.101 0.000 0.752 158 L CB -0.647 41.473 42.059 0.101 0.000 0.891 158 L HN 0.538 nan 8.230 nan 0.000 0.432 159 D N -0.472 120.033 120.400 0.176 0.000 2.087 159 D HA -0.235 4.483 4.640 0.130 0.000 0.192 159 D C 2.096 178.593 176.300 0.329 0.000 0.993 159 D CA 1.320 55.495 54.000 0.293 0.000 0.828 159 D CB 0.052 40.948 40.800 0.160 0.000 0.968 159 D HN 0.235 nan 8.370 nan 0.000 0.448 160 Q N 0.102 120.013 119.800 0.186 0.000 2.234 160 Q HA -0.103 4.315 4.340 0.130 0.000 0.206 160 Q C 1.997 178.049 176.000 0.086 0.000 0.980 160 Q CA 0.974 56.862 55.803 0.142 0.000 0.869 160 Q CB -0.276 28.515 28.738 0.089 0.000 0.912 160 Q HN 0.348 nan 8.270 nan 0.000 0.436 161 A N -0.207 122.655 122.820 0.071 0.000 1.933 161 A HA -0.084 4.315 4.320 0.130 0.000 0.218 161 A C 1.890 179.435 177.584 -0.065 0.000 1.175 161 A CA 1.524 53.569 52.037 0.014 0.000 0.628 161 A CB -0.076 18.939 19.000 0.025 0.000 0.814 161 A HN 0.231 nan 8.150 nan 0.000 0.444 162 S N -0.570 115.051 115.700 -0.132 0.000 2.552 162 S HA 0.191 4.739 4.470 0.130 0.000 0.246 162 S C 1.071 175.226 174.600 -0.742 0.000 1.019 162 S CA 0.075 57.982 58.200 -0.488 0.000 1.045 162 S CB 0.329 63.060 63.200 -0.782 0.000 0.784 162 S HN 0.564 nan 8.310 nan 0.000 0.453 163 E N 2.660 122.723 120.200 -0.228 0.000 2.077 163 E HA -0.154 4.275 4.350 0.130 0.000 0.193 163 E C 1.621 178.196 176.600 -0.041 0.000 0.989 163 E CA 1.440 57.835 56.400 -0.010 0.000 0.800 163 E CB -0.055 29.701 29.700 0.094 0.000 0.746 163 E HN 0.572 nan 8.360 nan 0.000 0.452 164 E N -0.451 119.697 120.200 -0.087 0.000 2.204 164 E HA -0.149 4.279 4.350 0.130 0.000 0.195 164 E C 2.038 178.599 176.600 -0.066 0.000 0.990 164 E CA 1.042 57.418 56.400 -0.040 0.000 0.821 164 E CB -0.093 29.580 29.700 -0.045 0.000 0.750 164 E HN 0.386 nan 8.360 nan 0.000 0.477 165 I N -0.605 119.835 120.570 -0.218 0.000 2.333 165 I HA -0.185 4.063 4.170 0.130 0.000 0.246 165 I C 1.853 178.051 176.117 0.134 0.000 1.106 165 I CA 0.855 62.045 61.300 -0.184 0.000 1.411 165 I CB -0.252 37.494 38.000 -0.424 0.000 1.082 165 I HN 0.226 nan 8.210 nan 0.000 0.420 166 W N 0.897 122.318 121.300 0.202 0.000 2.363 166 W HA -0.195 4.542 4.660 0.128 0.000 0.296 166 W C 2.415 179.048 176.519 0.191 0.000 1.212 166 W CA 0.349 57.813 57.345 0.198 0.000 1.260 166 W CB -0.588 28.922 29.460 0.082 0.000 1.131 166 W HN 0.142 nan 8.180 nan 0.000 0.530 167 N N 0.721 119.626 118.700 0.341 0.000 2.166 167 N HA -0.181 4.638 4.740 0.130 0.000 0.186 167 N C 1.177 176.795 175.510 0.179 0.000 1.019 167 N CA 1.867 55.082 53.050 0.274 0.000 0.856 167 N CB -0.403 38.225 38.487 0.236 0.000 0.993 167 N HN -0.053 nan 8.380 nan 0.000 0.426 168 D N -0.604 119.846 120.400 0.083 0.000 2.117 168 D HA -0.119 4.599 4.640 0.130 0.000 0.197 168 D C 1.667 177.888 176.300 -0.132 0.000 0.987 168 D CA 0.824 54.768 54.000 -0.094 0.000 0.829 168 D CB -0.426 40.264 40.800 -0.183 0.000 0.961 168 D HN 0.315 nan 8.370 nan 0.000 0.460 169 F N 1.240 121.197 119.950 0.012 0.000 2.126 169 F HA -0.114 4.492 4.527 0.132 0.000 0.299 169 F C 2.600 178.375 175.800 -0.041 0.000 1.096 169 F CA 1.098 59.106 58.000 0.013 0.000 1.255 169 F CB -0.077 38.981 39.000 0.097 0.000 0.997 169 F HN -0.164 nan 8.300 nan 0.000 0.479 170 R N -0.076 120.523 120.500 0.164 0.000 2.096 170 R HA -0.193 4.225 4.340 0.130 0.000 0.235 170 R C 2.157 178.361 176.300 -0.161 0.000 1.127 170 R CA 1.598 57.725 56.100 0.045 0.000 0.968 170 R CB -0.492 29.881 30.300 0.123 0.000 0.861 170 R HN 0.359 nan 8.270 nan 0.000 0.440 171 E N 0.500 120.425 120.200 -0.459 0.000 2.106 171 E HA -0.170 4.258 4.350 0.130 0.000 0.192 171 E C 1.825 178.168 176.600 -0.427 0.000 0.984 171 E CA 1.104 56.935 56.400 -0.949 0.000 0.806 171 E CB 0.022 28.854 29.700 -1.447 0.000 0.750 171 E HN 0.381 nan 8.360 nan 0.000 0.458 172 A N 0.973 123.642 122.820 -0.251 0.000 1.929 172 A HA 0.026 4.424 4.320 0.130 0.000 0.216 172 A C 2.322 179.901 177.584 -0.008 0.000 1.176 172 A CA 1.394 53.361 52.037 -0.116 0.000 0.628 172 A CB -0.485 18.463 19.000 -0.087 0.000 0.816 172 A HN 0.383 nan 8.150 nan 0.000 0.444 173 A N -0.246 122.572 122.820 -0.004 0.000 1.930 173 A HA -0.096 4.303 4.320 0.130 0.000 0.217 173 A C 1.959 179.572 177.584 0.048 0.000 1.175 173 A CA 2.000 54.055 52.037 0.030 0.000 0.627 173 A CB -0.388 18.619 19.000 0.011 0.000 0.815 173 A HN 0.490 nan 8.150 nan 0.000 0.443 174 E N 0.328 120.524 120.200 -0.006 0.000 2.106 174 E HA -0.004 4.424 4.350 0.130 0.000 0.192 174 E C 1.955 178.598 176.600 0.072 0.000 0.984 174 E CA 1.385 57.800 56.400 0.024 0.000 0.806 174 E CB -0.420 29.265 29.700 -0.023 0.000 0.750 174 E HN 0.454 nan 8.360 nan 0.000 0.458 175 A N 0.350 123.199 122.820 0.048 0.000 1.898 175 A HA -0.212 4.186 4.320 0.130 0.000 0.216 175 A C 2.277 179.967 177.584 0.176 0.000 1.181 175 A CA 1.688 53.775 52.037 0.083 0.000 0.620 175 A CB -0.968 18.052 19.000 0.032 0.000 0.819 175 A HN 0.472 nan 8.150 nan 0.000 0.442 176 H N -0.003 119.136 119.070 0.115 0.000 2.353 176 H HA -0.056 4.579 4.556 0.131 0.000 0.300 176 H C 2.316 177.773 175.328 0.214 0.000 1.090 176 H CA 1.897 58.054 56.048 0.183 0.000 1.327 176 H CB -0.068 29.679 29.762 -0.025 0.000 1.383 176 H HN 0.457 nan 8.280 nan 0.000 0.508 177 R N 0.143 120.809 120.500 0.277 0.000 2.073 177 R HA -0.118 4.300 4.340 0.130 0.000 0.234 177 R C 2.694 179.089 176.300 0.158 0.000 1.134 177 R CA 1.596 57.804 56.100 0.181 0.000 0.952 177 R CB -0.088 30.265 30.300 0.088 0.000 0.850 177 R HN 0.516 nan 8.270 nan 0.000 0.433 178 Q N -0.099 119.790 119.800 0.148 0.000 2.124 178 Q HA -0.121 4.297 4.340 0.130 0.000 0.202 178 Q C 2.213 178.314 176.000 0.168 0.000 0.977 178 Q CA 1.364 57.248 55.803 0.135 0.000 0.850 178 Q CB 0.018 28.823 28.738 0.112 0.000 0.901 178 Q HN 0.180 nan 8.270 nan 0.000 0.429 179 V N 1.932 121.958 119.914 0.187 0.000 2.307 179 V HA -0.287 3.911 4.120 0.130 0.000 0.245 179 V C 2.471 178.683 176.094 0.195 0.000 1.045 179 V CA 2.258 64.675 62.300 0.195 0.000 1.024 179 V CB -0.690 31.198 31.823 0.108 0.000 0.651 179 V HN 0.450 nan 8.190 nan 0.000 0.449 180 R N 1.011 121.661 120.500 0.250 0.000 2.115 180 R HA -0.191 4.227 4.340 0.130 0.000 0.230 180 R C 2.249 178.565 176.300 0.026 0.000 1.111 180 R CA 1.950 58.178 56.100 0.214 0.000 0.976 180 R CB -0.528 29.996 30.300 0.374 0.000 0.870 180 R HN 0.456 nan 8.270 nan 0.000 0.445 181 K N 0.263 120.703 120.400 0.067 0.000 2.057 181 K HA -0.233 4.165 4.320 0.130 0.000 0.207 181 K C 2.042 178.676 176.600 0.057 0.000 1.049 181 K CA 1.472 57.779 56.287 0.033 0.000 0.931 181 K CB -0.340 32.203 32.500 0.072 0.000 0.714 181 K HN 0.260 nan 8.250 nan 0.000 0.440 182 Y N 1.284 121.583 120.300 -0.002 0.000 2.145 182 Y HA -0.199 4.429 4.550 0.130 0.000 0.286 182 Y C 1.830 177.607 175.900 -0.206 0.000 1.145 182 Y CA 1.376 59.505 58.100 0.047 0.000 1.148 182 Y CB -0.541 38.022 38.460 0.171 0.000 0.981 182 Y HN -0.150 nan 8.280 nan 0.000 0.507 183 V N 0.986 120.597 119.914 -0.504 0.000 2.332 183 V HA -0.390 3.808 4.120 0.130 0.000 0.248 183 V C 2.476 177.945 176.094 -1.042 0.000 1.055 183 V CA 2.457 64.020 62.300 -1.229 0.000 1.038 183 V CB -0.748 30.733 31.823 -0.570 0.000 0.651 183 V HN 0.482 nan 8.190 nan 0.000 0.450 184 M N 0.670 120.000 119.600 -0.451 0.000 2.358 184 M HA -0.133 4.425 4.480 0.130 0.000 0.264 184 M C 2.264 178.429 176.300 -0.225 0.000 1.064 184 M CA 1.886 57.028 55.300 -0.264 0.000 1.093 184 M CB -0.524 31.967 32.600 -0.181 0.000 1.401 184 M HN 0.606 nan 8.290 nan 0.000 0.440 185 S N 0.051 115.587 115.700 -0.272 0.000 2.446 185 S HA -0.067 4.481 4.470 0.130 0.000 0.225 185 S C 1.508 176.109 174.600 0.002 0.000 1.016 185 S CA 0.251 58.403 58.200 -0.080 0.000 0.943 185 S CB -0.430 62.794 63.200 0.040 0.000 0.786 185 S HN 0.806 nan 8.310 nan 0.000 0.508 186 W N 0.297 121.559 121.300 -0.063 0.000 2.865 186 W HA 0.504 5.242 4.660 0.131 0.000 0.300 186 W C 0.351 176.871 176.519 0.001 0.000 1.096 186 W CA -0.901 56.413 57.345 -0.052 0.000 1.524 186 W CB -0.312 29.064 29.460 -0.140 0.000 0.991 186 W HN 0.114 nan 8.180 nan 0.000 0.571 187 I N 4.305 124.811 120.570 -0.107 0.000 2.662 187 I HA 0.021 4.269 4.170 0.130 0.000 0.285 187 I C -0.229 176.061 176.117 0.289 0.000 1.161 187 I CA 1.078 62.442 61.300 0.107 0.000 1.415 187 I CB 0.353 38.280 38.000 -0.122 0.000 1.385 187 I HN -0.205 nan 8.210 nan 0.000 0.552 188 K N 8.283 128.812 120.400 0.215 0.000 2.536 188 K HA 0.538 4.936 4.320 0.130 0.000 0.269 188 K C -2.687 173.778 176.600 -0.225 0.000 0.965 188 K CA -1.619 54.618 56.287 -0.084 0.000 0.860 188 K CB 1.750 34.235 32.500 -0.023 0.000 1.423 188 K HN 0.285 nan 8.250 nan 0.000 0.438 189 P HA 0.076 nan 4.420 nan 0.000 0.272 189 P C 0.545 177.779 177.300 -0.111 0.000 1.223 189 P CA 0.630 63.557 63.100 -0.288 0.000 0.784 189 P CB 0.695 32.199 31.700 -0.328 0.000 0.923 190 G N 0.969 109.750 108.800 -0.032 0.000 2.313 190 G HA2 -0.201 3.837 3.960 0.130 0.000 0.215 190 G HA3 -0.201 3.837 3.960 0.130 0.000 0.215 190 G C 0.188 175.101 174.900 0.021 0.000 1.023 190 G CA -0.170 44.928 45.100 -0.004 0.000 0.626 190 G HN 0.475 nan 8.290 nan 0.000 0.503 191 M N 2.775 122.399 119.600 0.039 0.000 2.242 191 M HA 0.442 5.000 4.480 0.130 0.000 0.344 191 M C 1.331 177.677 176.300 0.077 0.000 1.140 191 M CA 0.422 55.761 55.300 0.066 0.000 1.160 191 M CB 0.948 33.617 32.600 0.115 0.000 1.491 191 M HN 0.469 nan 8.290 nan 0.000 0.459 192 T N -0.389 114.208 114.554 0.072 0.000 2.868 192 T HA 0.195 4.623 4.350 0.130 0.000 0.292 192 T C 1.168 175.933 174.700 0.108 0.000 1.028 192 T CA -0.873 61.277 62.100 0.082 0.000 1.059 192 T CB 0.788 69.697 68.868 0.069 0.000 0.991 192 T HN 0.578 nan 8.240 nan 0.000 0.531 193 M N 0.886 120.564 119.600 0.129 0.000 2.296 193 M HA 0.093 4.651 4.480 0.130 0.000 0.265 193 M C 2.143 178.509 176.300 0.110 0.000 1.064 193 M CA 1.057 56.447 55.300 0.150 0.000 1.109 193 M CB -1.446 31.293 32.600 0.232 0.000 1.396 193 M HN 0.680 nan 8.290 nan 0.000 0.430 194 I N -0.127 120.498 120.570 0.092 0.000 2.252 194 I HA -0.265 3.983 4.170 0.130 0.000 0.245 194 I C 2.199 178.357 176.117 0.070 0.000 1.102 194 I CA 1.158 62.500 61.300 0.070 0.000 1.385 194 I CB -0.331 37.708 38.000 0.065 0.000 1.064 194 I HN 0.351 nan 8.210 nan 0.000 0.414 195 E N 0.927 121.165 120.200 0.064 0.000 2.118 195 E HA -0.217 4.211 4.350 0.130 0.000 0.195 195 E C 2.241 178.875 176.600 0.057 0.000 0.992 195 E CA 1.303 57.725 56.400 0.036 0.000 0.804 195 E CB -0.043 29.671 29.700 0.022 0.000 0.741 195 E HN 0.479 nan 8.360 nan 0.000 0.458 196 I N 0.310 120.966 120.570 0.143 0.000 2.163 196 I HA -0.314 3.934 4.170 0.130 0.000 0.240 196 I C 2.418 178.680 176.117 0.243 0.000 1.081 196 I CA 0.726 62.194 61.300 0.280 0.000 1.353 196 I CB -0.249 37.910 38.000 0.265 0.000 1.054 196 I HN 0.247 nan 8.210 nan 0.000 0.407 197 C N 0.610 119.996 119.300 0.143 0.000 2.440 197 C HA -0.119 4.419 4.460 0.130 0.000 0.278 197 C C 2.671 177.736 174.990 0.125 0.000 1.295 197 C CA 0.773 59.859 59.018 0.113 0.000 1.738 197 C CB -1.037 26.742 27.740 0.065 0.000 1.987 197 C HN 0.483 nan 8.230 nan 0.000 0.492 198 E N 0.490 120.753 120.200 0.104 0.000 2.152 198 E HA -0.201 4.227 4.350 0.130 0.000 0.192 198 E C 2.164 178.800 176.600 0.059 0.000 0.983 198 E CA 0.798 57.251 56.400 0.088 0.000 0.818 198 E CB -0.150 29.587 29.700 0.062 0.000 0.758 198 E HN 0.587 nan 8.360 nan 0.000 0.467 199 K N 1.019 121.435 120.400 0.027 0.000 2.103 199 K HA -0.084 4.315 4.320 0.130 0.000 0.204 199 K C 2.213 178.915 176.600 0.170 0.000 1.052 199 K CA 0.458 56.714 56.287 -0.051 0.000 0.945 199 K CB 0.050 32.259 32.500 -0.486 0.000 0.722 199 K HN 0.089 nan 8.250 nan 0.000 0.443 200 L N 1.056 122.440 121.223 0.268 0.000 2.023 200 L HA -0.151 4.267 4.340 0.130 0.000 0.205 200 L C 1.857 178.768 176.870 0.068 0.000 1.073 200 L CA 1.568 56.535 54.840 0.211 0.000 0.745 200 L CB -0.147 41.933 42.059 0.034 0.000 0.900 200 L HN 0.201 nan 8.230 nan 0.000 0.435 201 E N -0.126 120.115 120.200 0.067 0.000 2.110 201 E HA -0.242 4.186 4.350 0.130 0.000 0.193 201 E C 1.720 178.340 176.600 0.033 0.000 0.988 201 E CA 1.356 57.794 56.400 0.062 0.000 0.804 201 E CB -0.064 29.731 29.700 0.158 0.000 0.745 201 E HN 0.543 nan 8.360 nan 0.000 0.458 202 D N 0.125 120.554 120.400 0.049 0.000 2.097 202 D HA -0.164 4.554 4.640 0.130 0.000 0.195 202 D C 1.971 178.283 176.300 0.018 0.000 0.989 202 D CA 0.783 54.797 54.000 0.022 0.000 0.827 202 D CB -0.557 40.257 40.800 0.023 0.000 0.966 202 D HN 0.198 nan 8.370 nan 0.000 0.456 203 C N -0.083 119.256 119.300 0.065 0.000 2.446 203 C HA -0.070 4.468 4.460 0.130 0.000 0.277 203 C C 2.994 177.994 174.990 0.016 0.000 1.275 203 C CA 1.380 60.422 59.018 0.040 0.000 1.727 203 C CB -0.973 26.858 27.740 0.152 0.000 2.010 203 C HN 0.236 nan 8.230 nan 0.000 0.486 204 S N -0.164 115.546 115.700 0.017 0.000 2.356 204 S HA -0.142 4.406 4.470 0.130 0.000 0.223 204 S C 2.122 176.715 174.600 -0.011 0.000 1.032 204 S CA 1.338 59.546 58.200 0.013 0.000 1.005 204 S CB -0.384 62.819 63.200 0.006 0.000 0.867 204 S HN 0.708 nan 8.310 nan 0.000 0.449 205 R N 0.613 121.092 120.500 -0.035 0.000 2.105 205 R HA -0.053 4.365 4.340 0.130 0.000 0.239 205 R C 2.436 178.704 176.300 -0.052 0.000 1.135 205 R CA 1.464 57.526 56.100 -0.064 0.000 0.967 205 R CB -0.226 30.024 30.300 -0.083 0.000 0.861 205 R HN 0.421 nan 8.270 nan 0.000 0.442 206 K N 0.439 120.817 120.400 -0.038 0.000 2.062 206 K HA -0.022 4.376 4.320 0.130 0.000 0.205 206 K C 2.089 178.674 176.600 -0.026 0.000 1.051 206 K CA 0.957 57.223 56.287 -0.035 0.000 0.941 206 K CB 0.002 32.479 32.500 -0.038 0.000 0.719 206 K HN 0.144 nan 8.250 nan 0.000 0.440 207 L N 0.299 121.512 121.223 -0.017 0.000 2.240 207 L HA -0.064 4.354 4.340 0.130 0.000 0.211 207 L C 2.161 179.023 176.870 -0.014 0.000 1.106 207 L CA 0.427 55.267 54.840 -0.000 0.000 0.793 207 L CB -0.179 41.891 42.059 0.020 0.000 0.927 207 L HN 0.124 nan 8.230 nan 0.000 0.446 208 I N 0.270 120.818 120.570 -0.037 0.000 3.419 208 I HA -0.068 4.180 4.170 0.130 0.000 0.286 208 I C 1.166 177.231 176.117 -0.086 0.000 1.268 208 I CA 0.295 61.547 61.300 -0.080 0.000 1.414 208 I CB -0.316 37.623 38.000 -0.102 0.000 1.074 208 I HN 0.139 nan 8.210 nan 0.000 0.457 209 K N 2.294 122.659 120.400 -0.057 0.000 3.653 209 K HA -0.262 4.136 4.320 0.130 0.000 0.275 209 K C 0.177 176.734 176.600 -0.071 0.000 0.962 209 K CA 0.531 56.788 56.287 -0.049 0.000 0.773 209 K CB -1.249 31.235 32.500 -0.028 0.000 1.463 209 K HN 0.558 nan 8.250 nan 0.000 0.450 210 E N 1.271 121.421 120.200 -0.083 0.000 2.708 210 E HA -0.167 4.261 4.350 0.130 0.000 0.260 210 E C -0.314 176.241 176.600 -0.074 0.000 0.937 210 E CA 0.737 57.080 56.400 -0.096 0.000 0.953 210 E CB 0.275 29.914 29.700 -0.102 0.000 0.915 210 E HN 0.480 nan 8.360 nan 0.000 0.487 211 N N 3.821 122.481 118.700 -0.068 0.000 2.716 211 N HA 0.186 5.004 4.740 0.130 0.000 0.245 211 N C 0.109 175.603 175.510 -0.027 0.000 1.495 211 N CA 0.156 53.178 53.050 -0.045 0.000 0.759 211 N CB 0.211 38.677 38.487 -0.036 0.000 1.261 211 N HN 0.778 nan 8.380 nan 0.000 0.515 212 G N 1.665 110.442 108.800 -0.039 0.000 2.634 212 G HA2 -0.343 3.695 3.960 0.130 0.000 0.309 212 G HA3 -0.343 3.695 3.960 0.130 0.000 0.309 212 G C 0.598 175.527 174.900 0.047 0.000 1.265 212 G CA 0.454 45.536 45.100 -0.030 0.000 0.998 212 G HN 0.382 nan 8.290 nan 0.000 0.551 213 L N 1.018 122.283 121.223 0.070 0.000 2.599 213 L HA 0.156 4.575 4.340 0.130 0.000 0.230 213 L C 2.323 179.406 176.870 0.355 0.000 1.141 213 L CA 0.921 55.882 54.840 0.201 0.000 0.877 213 L CB -0.353 41.729 42.059 0.039 0.000 1.009 213 L HN 0.507 nan 8.230 nan 0.000 0.447 214 N N -0.016 118.797 118.700 0.189 0.000 2.415 214 N HA 0.175 4.993 4.740 0.130 0.000 0.176 214 N C 0.278 175.811 175.510 0.039 0.000 1.042 214 N CA 0.397 53.538 53.050 0.151 0.000 0.902 214 N CB 0.413 38.936 38.487 0.060 0.000 0.986 214 N HN 0.251 nan 8.380 nan 0.000 0.447 215 A N -0.414 122.361 122.820 -0.075 0.000 2.555 215 A HA 0.732 5.130 4.320 0.130 0.000 0.297 215 A C -0.364 177.003 177.584 -0.362 0.000 1.060 215 A CA -0.162 51.663 52.037 -0.353 0.000 0.710 215 A CB 0.917 19.797 19.000 -0.200 0.000 1.282 215 A HN 0.199 nan 8.150 nan 0.000 0.399 216 G N -0.182 108.268 108.800 -0.584 0.000 2.367 216 G HA2 0.484 4.522 3.960 0.130 0.000 0.272 216 G HA3 0.484 4.522 3.960 0.130 0.000 0.272 216 G C -1.526 173.312 174.900 -0.103 0.000 1.271 216 G CA -0.641 44.318 45.100 -0.235 0.000 0.893 216 G HN 1.102 nan 8.290 nan 0.000 0.485 217 L N 1.341 122.569 121.223 0.008 0.000 2.290 217 L HA 0.509 4.927 4.340 0.130 0.000 0.284 217 L C 1.744 178.780 176.870 0.276 0.000 1.078 217 L CA -0.079 54.811 54.840 0.083 0.000 0.815 217 L CB 1.367 43.389 42.059 -0.063 0.000 1.162 217 L HN 0.825 nan 8.230 nan 0.000 0.435 218 A N 4.859 127.808 122.820 0.214 0.000 2.014 218 A HA 0.117 4.515 4.320 0.130 0.000 0.218 218 A C 0.493 178.295 177.584 0.363 0.000 1.163 218 A CA 1.043 53.230 52.037 0.250 0.000 0.652 218 A CB -0.124 18.988 19.000 0.187 0.000 0.808 218 A HN 0.735 nan 8.150 nan 0.000 0.449 219 F N -5.551 114.609 119.950 0.349 0.000 2.807 219 F HA 0.637 5.242 4.527 0.130 0.000 0.316 219 F C -3.511 172.387 175.800 0.164 0.000 1.162 219 F CA -2.831 55.290 58.000 0.202 0.000 0.910 219 F CB 0.237 39.260 39.000 0.039 0.000 1.314 219 F HN -0.314 nan 8.300 nan 0.000 0.454 220 P HA 0.151 nan 4.420 nan 0.000 0.269 220 P C -0.590 176.724 177.300 0.023 0.000 1.215 220 P CA -0.029 62.729 63.100 -0.569 0.000 0.780 220 P CB 0.587 31.596 31.700 -1.152 0.000 0.898 221 T N 2.189 116.754 114.554 0.019 0.000 2.775 221 T HA 0.304 4.732 4.350 0.130 0.000 0.287 221 T C 0.886 175.667 174.700 0.134 0.000 0.909 221 T CA -0.162 62.030 62.100 0.153 0.000 1.081 221 T CB -0.416 68.511 68.868 0.098 0.000 0.891 221 T HN 0.481 nan 8.240 nan 0.000 0.544 222 G N 1.148 110.102 108.800 0.256 0.000 2.442 222 G HA2 0.384 4.422 3.960 0.130 0.000 0.249 222 G HA3 0.384 4.422 3.960 0.130 0.000 0.249 222 G C 0.654 175.615 174.900 0.101 0.000 1.263 222 G CA -0.704 44.515 45.100 0.199 0.000 0.846 222 G HN 0.993 nan 8.290 nan 0.000 0.555 223 C N 0.262 119.618 119.300 0.094 0.000 3.254 223 C HA 0.529 5.067 4.460 0.130 0.000 0.264 223 C C 0.456 175.585 174.990 0.231 0.000 2.396 223 C CA -1.146 57.932 59.018 0.099 0.000 1.468 223 C CB -1.094 26.705 27.740 0.097 0.000 2.871 223 C HN 0.527 nan 8.230 nan 0.000 0.480 224 S N 1.877 117.690 115.700 0.189 0.000 2.546 224 S HA 0.384 4.932 4.470 0.130 0.000 0.290 224 S C -0.015 174.587 174.600 0.003 0.000 1.290 224 S CA 0.373 58.662 58.200 0.149 0.000 1.069 224 S CB 0.307 63.536 63.200 0.049 0.000 0.846 224 S HN 0.664 nan 8.310 nan 0.000 0.495 225 L N 3.955 125.132 121.223 -0.077 0.000 2.309 225 L HA 0.414 4.832 4.340 0.130 0.000 0.282 225 L C 0.948 177.747 176.870 -0.119 0.000 1.036 225 L CA -0.867 53.910 54.840 -0.105 0.000 0.806 225 L CB 0.680 42.668 42.059 -0.118 0.000 1.220 225 L HN 0.667 nan 8.230 nan 0.000 0.429 226 N N 2.392 121.035 118.700 -0.095 0.000 1.414 226 N HA -0.353 4.465 4.740 0.130 0.000 0.142 226 N C 0.994 176.441 175.510 -0.104 0.000 0.587 226 N CA 2.158 55.173 53.050 -0.059 0.000 1.068 226 N CB -0.959 37.509 38.487 -0.030 0.000 1.317 226 N HN 0.944 nan 8.380 nan 0.000 0.463 227 N N 1.712 120.320 118.700 -0.153 0.000 2.459 227 N HA -0.044 4.775 4.740 0.130 0.000 0.181 227 N C 0.155 175.559 175.510 -0.176 0.000 1.046 227 N CA 0.802 53.746 53.050 -0.177 0.000 0.904 227 N CB -0.549 37.827 38.487 -0.185 0.000 0.964 227 N HN 0.456 nan 8.380 nan 0.000 0.444 228 c N 1.326 119.823 118.600 -0.172 0.000 2.373 228 c HA 0.588 5.236 4.570 0.130 0.000 0.354 228 c C 1.736 175.735 174.090 -0.151 0.000 1.249 228 c CA -0.563 55.655 56.329 -0.186 0.000 1.784 228 c CB -0.109 42.290 42.510 -0.186 0.000 2.408 228 c HN 0.522 nan 8.230 nan 0.000 0.542 229 A N 2.889 125.597 122.820 -0.187 0.000 2.030 229 A HA 0.623 5.021 4.320 0.130 0.000 0.215 229 A C 0.937 178.454 177.584 -0.111 0.000 1.164 229 A CA 1.055 53.010 52.037 -0.137 0.000 0.697 229 A CB 0.057 18.916 19.000 -0.235 0.000 0.827 229 A HN 1.199 nan 8.150 nan 0.000 0.457 230 A N -3.357 119.322 122.820 -0.235 0.000 2.566 230 A HA 0.574 4.972 4.320 0.130 0.000 0.290 230 A C 0.136 177.567 177.584 -0.254 0.000 1.071 230 A CA 0.155 52.048 52.037 -0.239 0.000 0.658 230 A CB -0.251 18.490 19.000 -0.431 0.000 1.285 230 A HN 0.751 nan 8.150 nan 0.000 0.427 231 H N -2.455 116.438 119.070 -0.296 0.000 3.237 231 H HA -0.223 4.411 4.556 0.130 0.000 0.231 231 H C -0.474 174.526 175.328 -0.547 0.000 1.148 231 H CA 1.330 56.961 56.048 -0.695 0.000 1.155 231 H CB -1.532 27.912 29.762 -0.530 0.000 1.210 231 H HN 0.808 nan 8.280 nan 0.000 0.317 232 Y N 1.213 121.427 120.300 -0.144 0.000 2.328 232 Y HA 0.506 5.135 4.550 0.130 0.000 0.337 232 Y C -0.234 175.735 175.900 0.115 0.000 1.008 232 Y CA -0.075 58.014 58.100 -0.018 0.000 1.129 232 Y CB 1.849 40.289 38.460 -0.033 0.000 1.185 232 Y HN 0.118 nan 8.280 nan 0.000 0.476 233 T N 8.825 122.931 114.554 -0.746 0.000 2.993 233 T HA 0.388 4.817 4.350 0.130 0.000 0.312 233 T C -3.085 171.154 174.700 -0.768 0.000 1.115 233 T CA -1.891 59.812 62.100 -0.660 0.000 1.027 233 T CB 1.452 70.171 68.868 -0.248 0.000 1.116 233 T HN 0.528 nan 8.240 nan 0.000 0.464 234 P HA 0.211 nan 4.420 nan 0.000 0.268 234 P C -0.690 176.562 177.300 -0.081 0.000 1.205 234 P CA -0.303 62.672 63.100 -0.209 0.000 0.771 234 P CB 0.621 32.304 31.700 -0.029 0.000 0.858 235 N N 0.235 118.945 118.700 0.017 0.000 2.476 235 N HA 0.376 5.195 4.740 0.130 0.000 0.276 235 N C -0.125 175.428 175.510 0.073 0.000 1.204 235 N CA -0.563 52.522 53.050 0.058 0.000 0.974 235 N CB 0.789 39.333 38.487 0.096 0.000 1.204 235 N HN 0.427 nan 8.380 nan 0.000 0.543 236 A N -0.365 122.509 122.820 0.089 0.000 2.565 236 A HA 0.381 4.779 4.320 0.130 0.000 0.237 236 A C 1.338 178.964 177.584 0.070 0.000 1.053 236 A CA 0.969 53.056 52.037 0.083 0.000 0.755 236 A CB -0.893 18.163 19.000 0.093 0.000 0.980 236 A HN 0.976 nan 8.150 nan 0.000 0.506 237 G N 1.377 110.216 108.800 0.064 0.000 2.199 237 G HA2 -0.232 3.806 3.960 0.130 0.000 0.254 237 G HA3 -0.232 3.806 3.960 0.130 0.000 0.254 237 G C 0.198 175.136 174.900 0.064 0.000 0.982 237 G CA 0.446 45.581 45.100 0.057 0.000 0.632 237 G HN 1.072 nan 8.290 nan 0.000 0.529 238 D N 1.741 122.189 120.400 0.079 0.000 2.389 238 D HA 0.329 5.048 4.640 0.130 0.000 0.263 238 D C 1.885 178.239 176.300 0.090 0.000 1.255 238 D CA 0.923 54.983 54.000 0.100 0.000 0.914 238 D CB 0.663 41.546 40.800 0.139 0.000 1.116 238 D HN 0.402 nan 8.370 nan 0.000 0.502 239 T N -0.063 114.536 114.554 0.076 0.000 3.169 239 T HA 0.034 4.462 4.350 0.130 0.000 0.250 239 T C 0.841 175.582 174.700 0.068 0.000 1.111 239 T CA -0.401 61.737 62.100 0.064 0.000 1.010 239 T CB -0.267 68.629 68.868 0.047 0.000 0.984 239 T HN 0.207 nan 8.240 nan 0.000 0.537 240 T N 2.713 117.319 114.554 0.087 0.000 2.933 240 T HA 0.303 4.731 4.350 0.130 0.000 0.306 240 T C -0.057 174.694 174.700 0.084 0.000 1.045 240 T CA -0.086 62.062 62.100 0.080 0.000 1.143 240 T CB 0.666 69.595 68.868 0.101 0.000 1.003 240 T HN 0.162 nan 8.240 nan 0.000 0.540 241 V N 4.403 124.355 119.914 0.064 0.000 2.555 241 V HA 0.377 4.575 4.120 0.130 0.000 0.302 241 V C -0.012 176.122 176.094 0.066 0.000 1.038 241 V CA -1.037 61.301 62.300 0.064 0.000 0.887 241 V CB 1.904 33.756 31.823 0.047 0.000 0.991 241 V HN 0.704 nan 8.190 nan 0.000 0.434 242 L N 5.231 126.501 121.223 0.078 0.000 2.410 242 L HA 0.338 4.756 4.340 0.130 0.000 0.273 242 L C 0.134 177.041 176.870 0.061 0.000 1.152 242 L CA 0.785 55.679 54.840 0.090 0.000 0.855 242 L CB 0.544 42.677 42.059 0.124 0.000 1.129 242 L HN 0.630 nan 8.230 nan 0.000 0.463 243 Q N 3.193 123.045 119.800 0.087 0.000 2.241 243 Q HA 0.075 4.493 4.340 0.130 0.000 0.262 243 Q C 0.202 176.285 176.000 0.139 0.000 1.014 243 Q CA -0.498 55.363 55.803 0.096 0.000 0.885 243 Q CB 0.957 29.762 28.738 0.111 0.000 1.311 243 Q HN 0.746 nan 8.270 nan 0.000 0.461 244 Y N 1.503 121.823 120.300 0.033 0.000 2.207 244 Y HA -0.208 4.420 4.550 0.130 0.000 0.287 244 Y C 0.861 176.916 175.900 0.259 0.000 1.156 244 Y CA 2.064 60.217 58.100 0.087 0.000 1.182 244 Y CB 0.426 38.910 38.460 0.040 0.000 0.979 244 Y HN 0.561 nan 8.280 nan 0.000 0.521 245 D N 0.203 120.700 120.400 0.162 0.000 2.328 245 D HA 0.004 4.723 4.640 0.130 0.000 0.221 245 D C -0.357 176.074 176.300 0.218 0.000 1.072 245 D CA 0.299 54.397 54.000 0.164 0.000 0.850 245 D CB -0.196 40.744 40.800 0.234 0.000 0.922 245 D HN 0.350 nan 8.370 nan 0.000 0.516 246 D N 0.628 121.117 120.400 0.147 0.000 2.341 246 D HA 0.170 4.888 4.640 0.130 0.000 0.245 246 D C 0.197 176.420 176.300 -0.129 0.000 1.106 246 D CA -0.108 53.925 54.000 0.054 0.000 0.905 246 D CB 1.698 42.552 40.800 0.089 0.000 1.202 246 D HN 0.058 nan 8.370 nan 0.000 0.426 247 I N 1.921 122.323 120.570 -0.280 0.000 2.390 247 I HA 0.219 4.467 4.170 0.130 0.000 0.283 247 I C -1.214 174.747 176.117 -0.259 0.000 1.016 247 I CA -0.530 60.499 61.300 -0.451 0.000 1.151 247 I CB 0.576 38.110 38.000 -0.778 0.000 1.293 247 I HN 0.262 nan 8.210 nan 0.000 0.458 248 C N 7.464 126.626 119.300 -0.231 0.000 2.303 248 C HA 0.540 5.079 4.460 0.130 0.000 0.326 248 C C -0.131 174.701 174.990 -0.263 0.000 1.285 248 C CA -0.544 58.369 59.018 -0.174 0.000 1.675 248 C CB 0.317 28.001 27.740 -0.093 0.000 2.289 248 C HN 0.709 nan 8.230 nan 0.000 0.512 249 K N 6.036 126.303 120.400 -0.222 0.000 2.268 249 K HA 0.484 4.882 4.320 0.130 0.000 0.276 249 K C -0.266 176.164 176.600 -0.284 0.000 1.080 249 K CA -0.070 56.034 56.287 -0.305 0.000 0.910 249 K CB 0.296 32.679 32.500 -0.194 0.000 1.163 249 K HN 0.551 nan 8.250 nan 0.000 0.465 250 I N 3.049 123.306 120.570 -0.523 0.000 2.291 250 I HA 0.109 4.357 4.170 0.130 0.000 0.292 250 I C -0.258 175.718 176.117 -0.236 0.000 1.064 250 I CA -0.154 60.891 61.300 -0.426 0.000 1.269 250 I CB 0.615 38.147 38.000 -0.780 0.000 1.418 250 I HN 0.525 nan 8.210 nan 0.000 0.485 251 D N 8.811 129.255 120.400 0.073 0.000 2.471 251 D HA 0.435 5.153 4.640 0.130 0.000 0.245 251 D C -1.005 175.624 176.300 0.549 0.000 1.116 251 D CA -0.231 53.920 54.000 0.252 0.000 0.853 251 D CB 1.070 41.992 40.800 0.204 0.000 1.123 251 D HN 0.270 nan 8.370 nan 0.000 0.540 252 F N 0.874 121.034 119.950 0.351 0.000 2.629 252 F HA 0.901 5.506 4.527 0.131 0.000 0.316 252 F C -0.363 175.360 175.800 -0.129 0.000 1.081 252 F CA -0.952 57.103 58.000 0.090 0.000 0.954 252 F CB 1.652 40.658 39.000 0.011 0.000 1.337 252 F HN 0.224 nan 8.300 nan 0.000 0.474 253 G N -0.081 108.262 108.800 -0.761 0.000 2.612 253 G HA2 0.634 4.672 3.960 0.130 0.000 0.298 253 G HA3 0.634 4.672 3.960 0.130 0.000 0.298 253 G C -1.651 173.163 174.900 -0.144 0.000 1.336 253 G CA -0.664 44.070 45.100 -0.610 0.000 0.953 253 G HN 1.037 nan 8.290 nan 0.000 0.482 254 T N -1.827 112.749 114.554 0.036 0.000 2.901 254 T HA 0.826 5.254 4.350 0.130 0.000 0.293 254 T C -0.669 174.083 174.700 0.086 0.000 1.084 254 T CA -0.843 61.298 62.100 0.069 0.000 1.008 254 T CB 2.049 70.967 68.868 0.085 0.000 1.170 254 T HN 1.453 nan 8.240 nan 0.000 0.509 255 H N -0.868 118.170 119.070 -0.054 0.000 3.064 255 H HA 0.728 5.362 4.556 0.130 0.000 0.352 255 H C -1.982 173.252 175.328 -0.156 0.000 1.260 255 H CA -1.349 54.620 56.048 -0.131 0.000 1.160 255 H CB 1.113 30.794 29.762 -0.135 0.000 1.879 255 H HN 0.631 nan 8.280 nan 0.000 0.544 256 I N 2.265 122.694 120.570 -0.235 0.000 2.478 256 I HA 0.230 4.478 4.170 0.130 0.000 0.287 256 I C 0.130 176.170 176.117 -0.128 0.000 1.042 256 I CA -0.441 60.715 61.300 -0.239 0.000 1.067 256 I CB 1.239 39.091 38.000 -0.246 0.000 1.233 256 I HN 1.010 nan 8.210 nan 0.000 0.431 257 S N 4.334 120.030 115.700 -0.007 0.000 3.581 257 S HA -0.216 4.332 4.470 0.130 0.000 0.354 257 S C 1.302 175.717 174.600 -0.307 0.000 1.059 257 S CA 1.129 59.332 58.200 0.006 0.000 1.060 257 S CB -1.252 61.926 63.200 -0.036 0.000 0.908 257 S HN 1.436 nan 8.310 nan 0.000 0.475 258 G N -0.105 108.381 108.800 -0.524 0.000 2.179 258 G HA2 -0.320 3.718 3.960 0.130 0.000 0.260 258 G HA3 -0.320 3.718 3.960 0.130 0.000 0.260 258 G C -0.108 174.374 174.900 -0.698 0.000 0.977 258 G CA 0.206 44.451 45.100 -1.424 0.000 0.641 258 G HN 0.556 nan 8.290 nan 0.000 0.533 259 R N 0.487 120.653 120.500 -0.556 0.000 2.220 259 R HA 0.516 4.934 4.340 0.130 0.000 0.340 259 R C 0.572 176.513 176.300 -0.598 0.000 1.076 259 R CA -0.565 54.973 56.100 -0.937 0.000 0.920 259 R CB -0.021 29.368 30.300 -1.518 0.000 1.062 259 R HN 0.426 nan 8.270 nan 0.000 0.469 260 I N 3.725 124.182 120.570 -0.189 0.000 2.396 260 I HA 0.233 4.481 4.170 0.130 0.000 0.292 260 I C 0.445 176.726 176.117 0.273 0.000 0.999 260 I CA -0.451 60.906 61.300 0.094 0.000 1.310 260 I CB 1.033 39.113 38.000 0.133 0.000 1.404 260 I HN 0.182 nan 8.210 nan 0.000 0.496 261 I N 5.110 125.799 120.570 0.198 0.000 2.354 261 I HA 0.213 4.461 4.170 0.130 0.000 0.286 261 I C -0.507 175.693 176.117 0.138 0.000 1.007 261 I CA -0.183 61.209 61.300 0.153 0.000 1.167 261 I CB 1.158 39.194 38.000 0.059 0.000 1.320 261 I HN 0.504 nan 8.210 nan 0.000 0.458 262 D N 6.346 126.847 120.400 0.169 0.000 2.441 262 D HA 0.312 5.030 4.640 0.130 0.000 0.231 262 D C -1.182 175.161 176.300 0.072 0.000 1.073 262 D CA 0.006 54.177 54.000 0.284 0.000 0.850 262 D CB 1.115 42.094 40.800 0.299 0.000 1.062 262 D HN 0.520 nan 8.370 nan 0.000 0.524 263 C N 3.616 122.888 119.300 -0.047 0.000 2.783 263 C HA 0.965 5.503 4.460 0.130 0.000 0.312 263 C C -1.200 173.811 174.990 0.035 0.000 1.182 263 C CA -0.068 58.843 59.018 -0.178 0.000 1.432 263 C CB 0.354 27.679 27.740 -0.690 0.000 1.933 263 C HN 0.745 nan 8.230 nan 0.000 0.473 264 A N 3.823 126.689 122.820 0.076 0.000 2.606 264 A HA 0.989 5.387 4.320 0.130 0.000 0.293 264 A C -1.214 176.265 177.584 -0.176 0.000 1.082 264 A CA -0.440 51.614 52.037 0.029 0.000 0.685 264 A CB 1.131 20.070 19.000 -0.103 0.000 1.284 264 A HN 1.737 nan 8.150 nan 0.000 0.408 265 F N -1.457 118.192 119.950 -0.502 0.000 2.715 265 F HA 0.876 5.481 4.527 0.130 0.000 0.318 265 F C -0.416 174.879 175.800 -0.841 0.000 1.141 265 F CA -0.788 56.614 58.000 -0.998 0.000 0.950 265 F CB 1.337 39.783 39.000 -0.923 0.000 1.374 265 F HN 0.410 nan 8.300 nan 0.000 0.477 266 T N 1.655 115.650 114.554 -0.931 0.000 2.855 266 T HA 0.656 5.084 4.350 0.130 0.000 0.281 266 T C -0.989 173.550 174.700 -0.267 0.000 1.007 266 T CA -0.603 61.123 62.100 -0.623 0.000 1.009 266 T CB 1.822 70.329 68.868 -0.603 0.000 0.983 266 T HN 0.564 nan 8.240 nan 0.000 0.455 267 V N 3.615 123.340 119.914 -0.315 0.000 2.459 267 V HA 0.808 5.006 4.120 0.130 0.000 0.295 267 V C 0.273 176.091 176.094 -0.460 0.000 1.029 267 V CA -0.645 61.473 62.300 -0.302 0.000 0.874 267 V CB 1.734 33.393 31.823 -0.273 0.000 0.985 267 V HN 1.172 nan 8.190 nan 0.000 0.438 268 T N 0.349 114.542 114.554 -0.602 0.000 2.843 268 T HA 0.682 5.110 4.350 0.130 0.000 0.302 268 T C -0.369 173.795 174.700 -0.894 0.000 1.232 268 T CA -0.401 61.337 62.100 -0.603 0.000 1.009 268 T CB 1.794 70.523 68.868 -0.231 0.000 1.254 268 T HN 0.186 nan 8.240 nan 0.000 0.504 269 F N -0.629 119.235 119.950 -0.144 0.000 2.834 269 F HA 0.442 5.047 4.527 0.131 0.000 0.332 269 F C 0.958 176.572 175.800 -0.310 0.000 1.056 269 F CA -0.774 57.118 58.000 -0.180 0.000 1.178 269 F CB 0.572 39.463 39.000 -0.182 0.000 1.037 269 F HN 0.447 nan 8.300 nan 0.000 0.580 270 N N 3.490 122.011 118.700 -0.298 0.000 2.422 270 N HA 0.185 5.003 4.740 0.130 0.000 0.266 270 N C -1.883 173.581 175.510 -0.077 0.000 1.007 270 N CA -2.071 50.837 53.050 -0.236 0.000 0.941 270 N CB 1.626 39.903 38.487 -0.350 0.000 1.115 270 N HN -0.108 nan 8.380 nan 0.000 0.492 271 P HA -0.142 nan 4.420 nan 0.000 0.231 271 P C 0.747 177.999 177.300 -0.079 0.000 1.158 271 P CA 0.918 64.008 63.100 -0.017 0.000 0.763 271 P CB 0.179 31.892 31.700 0.021 0.000 0.805 272 K N -0.394 119.883 120.400 -0.205 0.000 2.362 272 K HA -0.139 4.260 4.320 0.130 0.000 0.200 272 K C 1.194 177.590 176.600 -0.340 0.000 1.046 272 K CA 1.119 57.224 56.287 -0.303 0.000 0.952 272 K CB -0.844 31.385 32.500 -0.451 0.000 0.753 272 K HN 0.190 nan 8.250 nan 0.000 0.466 273 Y N 1.389 121.611 120.300 -0.131 0.000 2.466 273 Y HA 0.057 4.685 4.550 0.130 0.000 0.272 273 Y C 1.196 177.043 175.900 -0.088 0.000 1.169 273 Y CA -0.440 57.571 58.100 -0.148 0.000 1.285 273 Y CB 0.200 38.541 38.460 -0.198 0.000 1.078 273 Y HN 0.057 nan 8.280 nan 0.000 0.523 274 D N -0.044 120.388 120.400 0.053 0.000 2.126 274 D HA -0.231 4.487 4.640 0.130 0.000 0.190 274 D C 2.283 178.603 176.300 0.032 0.000 1.001 274 D CA 2.111 56.133 54.000 0.037 0.000 0.841 274 D CB -0.573 40.239 40.800 0.021 0.000 0.949 274 D HN 0.217 nan 8.370 nan 0.000 0.446 275 T N -0.244 114.337 114.554 0.044 0.000 2.915 275 T HA -0.105 4.323 4.350 0.130 0.000 0.269 275 T C 1.828 176.540 174.700 0.019 0.000 1.071 275 T CA 0.564 62.704 62.100 0.067 0.000 1.132 275 T CB -0.250 68.688 68.868 0.116 0.000 0.878 275 T HN 0.017 nan 8.240 nan 0.000 0.479 276 L N 0.655 121.896 121.223 0.030 0.000 2.027 276 L HA 0.136 4.555 4.340 0.130 0.000 0.206 276 L C 2.057 178.904 176.870 -0.038 0.000 1.074 276 L CA 1.636 56.478 54.840 0.004 0.000 0.745 276 L CB -0.948 41.142 42.059 0.051 0.000 0.898 276 L HN 0.222 nan 8.230 nan 0.000 0.433 277 L N 0.060 121.289 121.223 0.010 0.000 2.046 277 L HA -0.197 4.221 4.340 0.130 0.000 0.208 277 L C 2.628 179.453 176.870 -0.075 0.000 1.077 277 L CA 1.867 56.755 54.840 0.082 0.000 0.747 277 L CB -1.098 41.034 42.059 0.121 0.000 0.896 277 L HN 0.389 nan 8.230 nan 0.000 0.432 278 K N -0.575 119.734 120.400 -0.151 0.000 2.057 278 K HA -0.190 4.209 4.320 0.130 0.000 0.207 278 K C 2.049 178.337 176.600 -0.520 0.000 1.049 278 K CA 1.322 57.459 56.287 -0.249 0.000 0.931 278 K CB -0.065 32.381 32.500 -0.089 0.000 0.714 278 K HN 0.281 nan 8.250 nan 0.000 0.440 279 A N 0.752 123.111 122.820 -0.768 0.000 1.883 279 A HA -0.147 4.251 4.320 0.130 0.000 0.217 279 A C 2.242 179.482 177.584 -0.574 0.000 1.186 279 A CA 1.977 53.235 52.037 -1.298 0.000 0.624 279 A CB -0.732 17.797 19.000 -0.786 0.000 0.822 279 A HN 0.187 nan 8.150 nan 0.000 0.444 280 V N 0.116 119.869 119.914 -0.268 0.000 2.453 280 V HA -0.223 3.976 4.120 0.130 0.000 0.247 280 V C 2.493 178.527 176.094 -0.101 0.000 1.048 280 V CA 2.235 64.489 62.300 -0.077 0.000 1.049 280 V CB -0.705 31.174 31.823 0.092 0.000 0.672 280 V HN 0.678 nan 8.190 nan 0.000 0.457 281 K N 0.237 120.431 120.400 -0.344 0.000 2.026 281 K HA -0.275 4.123 4.320 0.130 0.000 0.208 281 K C 2.016 178.438 176.600 -0.296 0.000 1.048 281 K CA 2.077 57.974 56.287 -0.651 0.000 0.929 281 K CB -0.302 31.596 32.500 -1.003 0.000 0.713 281 K HN 0.433 nan 8.250 nan 0.000 0.439 282 D N 0.096 120.352 120.400 -0.240 0.000 2.117 282 D HA -0.106 4.613 4.640 0.130 0.000 0.197 282 D C 1.691 177.966 176.300 -0.042 0.000 0.987 282 D CA 1.389 55.334 54.000 -0.092 0.000 0.829 282 D CB -0.103 40.704 40.800 0.011 0.000 0.961 282 D HN 0.330 nan 8.370 nan 0.000 0.460 283 A N -0.488 122.296 122.820 -0.061 0.000 1.877 283 A HA -0.167 4.232 4.320 0.130 0.000 0.216 283 A C 2.410 179.990 177.584 -0.006 0.000 1.186 283 A CA 2.372 54.403 52.037 -0.011 0.000 0.620 283 A CB -1.050 17.942 19.000 -0.014 0.000 0.822 283 A HN 0.318 nan 8.150 nan 0.000 0.443 284 T N 0.648 115.194 114.554 -0.014 0.000 2.708 284 T HA -0.124 4.304 4.350 0.130 0.000 0.266 284 T C 1.837 176.551 174.700 0.023 0.000 1.037 284 T CA 1.440 63.549 62.100 0.014 0.000 1.146 284 T CB -0.410 68.487 68.868 0.048 0.000 0.865 284 T HN 0.486 nan 8.240 nan 0.000 0.435 285 N N 0.777 119.481 118.700 0.007 0.000 2.223 285 N HA -0.061 4.757 4.740 0.130 0.000 0.185 285 N C 2.006 177.513 175.510 -0.005 0.000 1.016 285 N CA 1.127 54.181 53.050 0.006 0.000 0.863 285 N CB -0.595 37.884 38.487 -0.014 0.000 0.983 285 N HN 0.347 nan 8.380 nan 0.000 0.429 286 T N -0.086 114.467 114.554 -0.002 0.000 2.777 286 T HA -0.056 4.372 4.350 0.130 0.000 0.266 286 T C 1.893 176.588 174.700 -0.007 0.000 1.040 286 T CA 1.380 63.481 62.100 0.000 0.000 1.141 286 T CB -0.571 68.307 68.868 0.015 0.000 0.868 286 T HN 0.378 nan 8.240 nan 0.000 0.444 287 G N 1.189 109.986 108.800 -0.006 0.000 2.418 287 G HA2 -0.129 3.909 3.960 0.130 0.000 0.217 287 G HA3 -0.129 3.909 3.960 0.130 0.000 0.217 287 G C 1.528 176.410 174.900 -0.032 0.000 1.158 287 G CA 0.445 45.534 45.100 -0.017 0.000 0.771 287 G HN 0.485 nan 8.290 nan 0.000 0.545 288 I N 0.458 121.015 120.570 -0.022 0.000 2.226 288 I HA -0.142 4.107 4.170 0.130 0.000 0.245 288 I C 2.681 178.765 176.117 -0.054 0.000 1.100 288 I CA 1.493 62.770 61.300 -0.038 0.000 1.374 288 I CB -0.137 37.846 38.000 -0.028 0.000 1.057 288 I HN 0.178 nan 8.210 nan 0.000 0.413 289 K N 0.403 120.777 120.400 -0.043 0.000 2.057 289 K HA -0.233 4.165 4.320 0.130 0.000 0.206 289 K C 2.352 178.933 176.600 -0.031 0.000 1.050 289 K CA 1.672 57.933 56.287 -0.044 0.000 0.935 289 K CB -0.269 32.212 32.500 -0.033 0.000 0.715 289 K HN 0.389 nan 8.250 nan 0.000 0.439 290 C N 1.358 120.642 119.300 -0.028 0.000 2.446 290 C HA 0.270 4.808 4.460 0.130 0.000 0.279 290 C C 1.332 176.303 174.990 -0.031 0.000 1.366 290 C CA 0.072 59.076 59.018 -0.023 0.000 1.763 290 C CB -1.200 26.525 27.740 -0.025 0.000 1.929 290 C HN 0.525 nan 8.230 nan 0.000 0.509 291 A N 0.073 122.862 122.820 -0.052 0.000 2.466 291 A HA 0.530 4.928 4.320 0.130 0.000 0.238 291 A C 0.518 178.109 177.584 0.012 0.000 1.074 291 A CA 0.938 52.930 52.037 -0.075 0.000 0.774 291 A CB -0.441 18.487 19.000 -0.120 0.000 1.015 291 A HN 1.421 nan 8.150 nan 0.000 0.498 292 G N -0.224 108.586 108.800 0.016 0.000 2.325 292 G HA2 0.420 4.458 3.960 0.130 0.000 0.297 292 G HA3 0.420 4.458 3.960 0.130 0.000 0.297 292 G C -0.795 174.060 174.900 -0.075 0.000 1.448 292 G CA -0.900 44.283 45.100 0.137 0.000 0.838 292 G HN 0.782 nan 8.290 nan 0.000 0.579 293 I N 1.426 121.793 120.570 -0.338 0.000 2.752 293 I HA 0.092 4.341 4.170 0.130 0.000 0.289 293 I C 0.647 176.660 176.117 -0.173 0.000 1.197 293 I CA 0.834 61.954 61.300 -0.300 0.000 1.432 293 I CB 0.438 38.129 38.000 -0.515 0.000 1.359 293 I HN 0.675 nan 8.210 nan 0.000 0.571 294 D N 2.463 122.812 120.400 -0.085 0.000 2.946 294 D HA -0.142 4.576 4.640 0.130 0.000 0.202 294 D C -0.169 176.108 176.300 -0.037 0.000 1.068 294 D CA 0.564 54.537 54.000 -0.045 0.000 1.011 294 D CB -1.091 39.688 40.800 -0.036 0.000 1.105 294 D HN 0.204 nan 8.370 nan 0.000 0.425 295 V N 0.922 120.805 119.914 -0.051 0.000 2.614 295 V HA 0.156 4.354 4.120 0.130 0.000 0.291 295 V C 1.110 177.177 176.094 -0.045 0.000 1.049 295 V CA -0.079 62.194 62.300 -0.045 0.000 1.038 295 V CB 1.195 32.984 31.823 -0.057 0.000 0.980 295 V HN -0.003 nan 8.190 nan 0.000 0.481 296 R N 3.649 124.131 120.500 -0.031 0.000 2.389 296 R HA 0.183 4.601 4.340 0.130 0.000 0.295 296 R C 0.846 177.124 176.300 -0.035 0.000 1.075 296 R CA -0.545 55.541 56.100 -0.023 0.000 1.005 296 R CB 0.356 30.649 30.300 -0.011 0.000 0.987 296 R HN 0.480 nan 8.270 nan 0.000 0.452 297 L N 2.990 124.194 121.223 -0.032 0.000 2.079 297 L HA -0.233 4.185 4.340 0.130 0.000 0.210 297 L C 2.148 179.005 176.870 -0.021 0.000 1.081 297 L CA 1.496 56.312 54.840 -0.040 0.000 0.752 297 L CB -1.182 40.873 42.059 -0.006 0.000 0.896 297 L HN 0.907 nan 8.230 nan 0.000 0.433 298 C N -2.139 117.157 119.300 -0.008 0.000 2.432 298 C HA -0.071 4.467 4.460 0.130 0.000 0.280 298 C C 2.164 177.151 174.990 -0.005 0.000 1.353 298 C CA 0.019 59.036 59.018 -0.002 0.000 1.766 298 C CB -0.991 26.751 27.740 0.003 0.000 1.924 298 C HN 0.440 nan 8.230 nan 0.000 0.509 299 D N 1.546 121.939 120.400 -0.011 0.000 2.149 299 D HA -0.042 4.676 4.640 0.130 0.000 0.201 299 D C 2.425 178.716 176.300 -0.015 0.000 0.972 299 D CA 1.222 55.216 54.000 -0.011 0.000 0.835 299 D CB -0.322 40.471 40.800 -0.013 0.000 0.966 299 D HN 0.455 nan 8.370 nan 0.000 0.476 300 V N 1.083 120.980 119.914 -0.028 0.000 2.343 300 V HA -0.160 4.038 4.120 0.130 0.000 0.247 300 V C 2.566 178.651 176.094 -0.015 0.000 1.051 300 V CA 2.054 64.334 62.300 -0.033 0.000 1.036 300 V CB -1.101 30.682 31.823 -0.066 0.000 0.654 300 V HN 0.236 nan 8.190 nan 0.000 0.451 301 G N -0.624 108.171 108.800 -0.007 0.000 2.418 301 G HA2 -0.227 3.811 3.960 0.130 0.000 0.217 301 G HA3 -0.227 3.811 3.960 0.130 0.000 0.217 301 G C 1.453 176.360 174.900 0.012 0.000 1.158 301 G CA 0.809 45.914 45.100 0.008 0.000 0.771 301 G HN 0.489 nan 8.290 nan 0.000 0.545 302 E N 0.818 121.022 120.200 0.008 0.000 2.058 302 E HA 0.002 4.430 4.350 0.130 0.000 0.194 302 E C 2.841 179.449 176.600 0.013 0.000 0.997 302 E CA 1.240 57.647 56.400 0.011 0.000 0.801 302 E CB -0.565 29.139 29.700 0.007 0.000 0.746 302 E HN 0.335 nan 8.360 nan 0.000 0.450 303 A N 0.431 123.256 122.820 0.009 0.000 1.902 303 A HA -0.169 4.229 4.320 0.130 0.000 0.217 303 A C 2.306 179.902 177.584 0.020 0.000 1.181 303 A CA 1.357 53.401 52.037 0.011 0.000 0.623 303 A CB -0.701 18.300 19.000 0.003 0.000 0.818 303 A HN 0.229 nan 8.150 nan 0.000 0.443 304 I N -0.720 119.861 120.570 0.018 0.000 2.127 304 I HA -0.329 3.919 4.170 0.130 0.000 0.241 304 I C 2.860 179.001 176.117 0.039 0.000 1.075 304 I CA 1.967 63.282 61.300 0.026 0.000 1.334 304 I CB -0.385 37.629 38.000 0.023 0.000 1.040 304 I HN 0.539 nan 8.210 nan 0.000 0.405 305 Q N 0.928 120.751 119.800 0.037 0.000 2.084 305 Q HA -0.300 4.119 4.340 0.130 0.000 0.202 305 Q C 2.142 178.174 176.000 0.052 0.000 0.978 305 Q CA 2.027 57.856 55.803 0.044 0.000 0.844 305 Q CB -0.086 28.673 28.738 0.036 0.000 0.898 305 Q HN 0.470 nan 8.270 nan 0.000 0.426 306 E N -0.771 119.454 120.200 0.043 0.000 2.085 306 E HA -0.194 4.234 4.350 0.130 0.000 0.194 306 E C 1.885 178.522 176.600 0.061 0.000 0.994 306 E CA 1.522 57.947 56.400 0.042 0.000 0.801 306 E CB 0.106 29.823 29.700 0.028 0.000 0.743 306 E HN 0.266 nan 8.360 nan 0.000 0.453 307 V N 0.685 120.645 119.914 0.077 0.000 2.323 307 V HA -0.249 3.949 4.120 0.130 0.000 0.244 307 V C 2.407 178.638 176.094 0.230 0.000 1.041 307 V CA 1.838 64.216 62.300 0.130 0.000 1.025 307 V CB -0.427 31.468 31.823 0.121 0.000 0.656 307 V HN 0.405 nan 8.190 nan 0.000 0.451 308 M N 0.582 120.277 119.600 0.159 0.000 2.082 308 M HA -0.246 4.312 4.480 0.130 0.000 0.258 308 M C 1.890 178.315 176.300 0.209 0.000 1.069 308 M CA 2.037 57.426 55.300 0.149 0.000 1.102 308 M CB -0.477 32.166 32.600 0.072 0.000 1.336 308 M HN 0.339 nan 8.290 nan 0.000 0.404 309 E N -0.591 119.696 120.200 0.145 0.000 2.511 309 E HA -0.069 4.359 4.350 0.130 0.000 0.196 309 E C 1.631 178.298 176.600 0.112 0.000 1.066 309 E CA 0.786 57.259 56.400 0.122 0.000 0.871 309 E CB -0.201 29.546 29.700 0.078 0.000 0.863 309 E HN 0.719 nan 8.360 nan 0.000 0.520 310 S N -0.299 115.471 115.700 0.118 0.000 2.562 310 S HA -0.037 4.511 4.470 0.130 0.000 0.221 310 S C 0.286 174.831 174.600 -0.092 0.000 0.975 310 S CA -0.105 58.089 58.200 -0.010 0.000 0.918 310 S CB -0.120 63.031 63.200 -0.082 0.000 0.772 310 S HN 0.091 nan 8.310 nan 0.000 0.531 311 Y N 2.948 123.263 120.300 0.025 0.000 2.320 311 Y HA 0.472 5.100 4.550 0.130 0.000 0.334 311 Y C 0.385 176.313 175.900 0.047 0.000 1.055 311 Y CA -1.140 56.978 58.100 0.031 0.000 1.143 311 Y CB 1.010 39.487 38.460 0.030 0.000 1.193 311 Y HN 0.355 nan 8.280 nan 0.000 0.477 312 E N 2.266 122.569 120.200 0.171 0.000 2.222 312 E HA 0.716 5.144 4.350 0.130 0.000 0.267 312 E C -1.485 175.212 176.600 0.160 0.000 0.884 312 E CA -1.206 55.281 56.400 0.145 0.000 0.764 312 E CB 2.272 32.021 29.700 0.081 0.000 1.169 312 E HN 0.371 nan 8.360 nan 0.000 0.413 313 V N -0.886 119.136 119.914 0.181 0.000 3.040 313 V HA 0.617 4.815 4.120 0.130 0.000 0.312 313 V C -0.799 175.408 176.094 0.188 0.000 1.115 313 V CA -0.935 61.466 62.300 0.170 0.000 0.998 313 V CB 1.858 33.779 31.823 0.165 0.000 1.042 313 V HN 0.924 nan 8.190 nan 0.000 0.433 314 E N 2.319 122.596 120.200 0.130 0.000 2.191 314 E HA 0.675 5.103 4.350 0.130 0.000 0.263 314 E C -1.635 175.018 176.600 0.089 0.000 0.881 314 E CA -0.721 55.745 56.400 0.111 0.000 0.757 314 E CB 1.803 31.533 29.700 0.050 0.000 1.147 314 E HN 0.813 nan 8.360 nan 0.000 0.414 315 I N 3.943 124.607 120.570 0.156 0.000 2.478 315 I HA 0.195 4.443 4.170 0.130 0.000 0.287 315 I C -0.686 175.489 176.117 0.096 0.000 1.042 315 I CA -0.741 60.592 61.300 0.054 0.000 1.067 315 I CB 1.809 39.818 38.000 0.016 0.000 1.233 315 I HN 0.575 nan 8.210 nan 0.000 0.431 316 D N 5.524 125.931 120.400 0.011 0.000 2.697 316 D HA -0.191 4.527 4.640 0.130 0.000 0.238 316 D C 1.160 177.490 176.300 0.050 0.000 1.152 316 D CA 1.576 55.598 54.000 0.037 0.000 0.666 316 D CB -0.730 40.114 40.800 0.073 0.000 1.037 316 D HN 1.191 nan 8.370 nan 0.000 0.423 317 G N -0.490 108.327 108.800 0.028 0.000 2.212 317 G HA2 -0.369 3.669 3.960 0.130 0.000 0.266 317 G HA3 -0.369 3.669 3.960 0.130 0.000 0.266 317 G C 0.289 175.183 174.900 -0.009 0.000 0.978 317 G CA 0.977 46.085 45.100 0.012 0.000 0.632 317 G HN 0.518 nan 8.290 nan 0.000 0.537 318 K N 0.857 121.254 120.400 -0.005 0.000 2.259 318 K HA 0.627 5.025 4.320 0.130 0.000 0.252 318 K C 0.219 176.698 176.600 -0.201 0.000 0.936 318 K CA -0.098 56.106 56.287 -0.139 0.000 0.810 318 K CB 1.877 34.260 32.500 -0.196 0.000 1.143 318 K HN 0.282 nan 8.250 nan 0.000 0.427 319 T N -0.938 113.431 114.554 -0.309 0.000 2.925 319 T HA 0.597 5.025 4.350 0.130 0.000 0.285 319 T C -0.808 173.674 174.700 -0.363 0.000 1.021 319 T CA -0.572 61.421 62.100 -0.179 0.000 1.042 319 T CB 0.428 69.254 68.868 -0.072 0.000 1.037 319 T HN 0.445 nan 8.240 nan 0.000 0.481 320 Y N -0.564 119.772 120.300 0.060 0.000 2.571 320 Y HA 0.463 5.091 4.550 0.130 0.000 0.341 320 Y C -0.195 175.746 175.900 0.069 0.000 1.076 320 Y CA -1.180 56.959 58.100 0.066 0.000 1.029 320 Y CB 2.290 40.801 38.460 0.085 0.000 1.308 320 Y HN 0.750 nan 8.280 nan 0.000 0.461 321 Q N 2.143 122.081 119.800 0.231 0.000 2.368 321 Q HA 0.519 4.937 4.340 0.130 0.000 0.256 321 Q C -1.142 174.954 176.000 0.161 0.000 0.980 321 Q CA -0.688 55.213 55.803 0.164 0.000 0.887 321 Q CB 1.144 29.949 28.738 0.112 0.000 1.221 321 Q HN 0.673 nan 8.270 nan 0.000 0.458 322 V N 4.847 124.854 119.914 0.155 0.000 2.681 322 V HA -0.106 4.092 4.120 0.130 0.000 0.306 322 V C 0.138 176.286 176.094 0.090 0.000 1.077 322 V CA 0.861 63.227 62.300 0.109 0.000 1.224 322 V CB -0.038 31.841 31.823 0.094 0.000 0.879 322 V HN 0.704 nan 8.190 nan 0.000 0.494 323 K N 6.234 126.674 120.400 0.066 0.000 2.221 323 K HA 0.498 4.896 4.320 0.130 0.000 0.258 323 K C -2.750 173.879 176.600 0.047 0.000 0.944 323 K CA -1.835 54.485 56.287 0.056 0.000 0.823 323 K CB 1.947 34.476 32.500 0.048 0.000 1.113 323 K HN 0.348 nan 8.250 nan 0.000 0.431 324 P HA 0.171 nan 4.420 nan 0.000 0.278 324 P C -0.506 176.819 177.300 0.042 0.000 1.238 324 P CA -0.299 62.836 63.100 0.057 0.000 0.794 324 P CB 0.539 32.273 31.700 0.056 0.000 0.955 325 I N 3.941 124.539 120.570 0.048 0.000 2.329 325 I HA 0.095 4.343 4.170 0.130 0.000 0.295 325 I C 2.037 178.140 176.117 -0.023 0.000 1.109 325 I CA -0.126 61.163 61.300 -0.018 0.000 1.297 325 I CB 0.319 38.264 38.000 -0.092 0.000 1.433 325 I HN 0.452 nan 8.210 nan 0.000 0.509 326 R N 5.748 126.237 120.500 -0.019 0.000 2.127 326 R HA -0.206 4.212 4.340 0.130 0.000 0.238 326 R C 0.812 177.094 176.300 -0.031 0.000 1.134 326 R CA 2.176 58.268 56.100 -0.013 0.000 0.975 326 R CB -0.625 29.671 30.300 -0.007 0.000 0.865 326 R HN 0.771 nan 8.270 nan 0.000 0.447 327 N N 0.304 118.965 118.700 -0.063 0.000 2.276 327 N HA 0.162 4.981 4.740 0.130 0.000 0.212 327 N C -0.340 175.100 175.510 -0.116 0.000 1.127 327 N CA -0.392 52.613 53.050 -0.076 0.000 0.834 327 N CB 0.306 38.746 38.487 -0.078 0.000 1.014 327 N HN 0.109 nan 8.380 nan 0.000 0.491 328 L N 1.079 122.228 121.223 -0.123 0.000 2.333 328 L HA 0.529 4.947 4.340 0.130 0.000 0.269 328 L C -0.657 176.216 176.870 0.006 0.000 1.010 328 L CA -1.028 53.714 54.840 -0.163 0.000 0.818 328 L CB 1.603 43.403 42.059 -0.431 0.000 1.306 328 L HN 0.325 nan 8.230 nan 0.000 0.430 329 N N 0.286 119.033 118.700 0.078 0.000 3.116 329 N HA 0.305 5.123 4.740 0.130 0.000 0.244 329 N C -0.671 174.976 175.510 0.229 0.000 1.485 329 N CA -0.756 52.381 53.050 0.145 0.000 0.884 329 N CB 1.496 40.038 38.487 0.091 0.000 1.415 329 N HN 0.556 nan 8.380 nan 0.000 0.524 330 G N -1.053 107.862 108.800 0.191 0.000 2.508 330 G HA2 0.579 4.617 3.960 0.130 0.000 0.278 330 G HA3 0.579 4.617 3.960 0.130 0.000 0.278 330 G C -0.755 174.308 174.900 0.272 0.000 1.389 330 G CA 0.161 45.366 45.100 0.175 0.000 1.050 330 G HN 1.103 nan 8.290 nan 0.000 0.522 331 H N -3.575 115.633 119.070 0.230 0.000 2.984 331 H HA 0.513 5.147 4.556 0.131 0.000 0.298 331 H C -0.363 175.067 175.328 0.170 0.000 1.378 331 H CA -0.468 55.715 56.048 0.226 0.000 1.241 331 H CB 0.214 30.104 29.762 0.213 0.000 1.894 331 H HN 0.696 nan 8.280 nan 0.000 0.511 332 S N 0.866 116.578 115.700 0.021 0.000 2.614 332 S HA 0.598 5.146 4.470 0.130 0.000 0.265 332 S C -0.051 174.498 174.600 -0.086 0.000 1.303 332 S CA -0.670 57.226 58.200 -0.506 0.000 1.000 332 S CB 0.544 63.363 63.200 -0.636 0.000 0.935 332 S HN 0.547 nan 8.310 nan 0.000 0.551 333 I N 0.815 121.299 120.570 -0.142 0.000 2.509 333 I HA 0.639 4.887 4.170 0.130 0.000 0.293 333 I C 0.579 176.691 176.117 -0.009 0.000 1.020 333 I CA -0.618 60.688 61.300 0.010 0.000 1.088 333 I CB 2.254 40.306 38.000 0.086 0.000 1.267 333 I HN 0.899 nan 8.210 nan 0.000 0.430 334 G N 3.101 111.890 108.800 -0.019 0.000 2.630 334 G HA2 0.389 4.427 3.960 0.130 0.000 0.296 334 G HA3 0.389 4.427 3.960 0.130 0.000 0.296 334 G C -1.306 173.599 174.900 0.008 0.000 1.285 334 G CA -0.564 44.525 45.100 -0.018 0.000 0.958 334 G HN 0.549 nan 8.290 nan 0.000 0.479 335 Q N -0.356 119.467 119.800 0.038 0.000 2.255 335 Q HA 0.108 4.526 4.340 0.130 0.000 0.280 335 Q C -0.392 175.688 176.000 0.132 0.000 1.068 335 Q CA 0.254 56.058 55.803 0.002 0.000 0.911 335 Q CB -0.134 28.648 28.738 0.073 0.000 1.157 335 Q HN 0.600 nan 8.270 nan 0.000 0.380 336 Y N 0.849 121.164 120.300 0.024 0.000 4.753 336 Y HA -0.329 4.300 4.550 0.131 0.000 0.232 336 Y C 0.067 176.032 175.900 0.108 0.000 1.029 336 Y CA 1.448 59.574 58.100 0.043 0.000 1.996 336 Y CB -1.114 37.409 38.460 0.105 0.000 1.602 336 Y HN 0.649 nan 8.280 nan 0.000 0.621 337 R N 0.686 121.235 120.500 0.081 0.000 2.415 337 R HA 0.402 4.821 4.340 0.130 0.000 0.292 337 R C 1.081 177.297 176.300 -0.140 0.000 1.295 337 R CA -0.342 55.694 56.100 -0.106 0.000 1.137 337 R CB 0.136 30.106 30.300 -0.550 0.000 1.135 337 R HN 0.259 nan 8.270 nan 0.000 0.560 338 I N 1.940 122.404 120.570 -0.176 0.000 2.185 338 I HA -0.255 3.993 4.170 0.130 0.000 0.246 338 I C 0.005 175.851 176.117 -0.452 0.000 1.088 338 I CA 1.692 62.793 61.300 -0.331 0.000 1.347 338 I CB 0.094 37.732 38.000 -0.603 0.000 1.041 338 I HN 0.553 nan 8.210 nan 0.000 0.415 339 H N 0.450 119.421 119.070 -0.164 0.000 2.697 339 H HA 0.496 5.130 4.556 0.130 0.000 0.270 339 H C 1.094 176.344 175.328 -0.130 0.000 1.188 339 H CA 0.046 55.994 56.048 -0.166 0.000 1.322 339 H CB 1.045 30.669 29.762 -0.230 0.000 1.405 339 H HN 0.278 nan 8.280 nan 0.000 0.502 340 A N 1.670 124.481 122.820 -0.015 0.000 2.067 340 A HA 0.100 4.499 4.320 0.130 0.000 0.219 340 A C 1.949 179.493 177.584 -0.067 0.000 1.158 340 A CA 1.560 53.532 52.037 -0.109 0.000 0.661 340 A CB 0.098 19.032 19.000 -0.110 0.000 0.801 340 A HN 0.844 nan 8.150 nan 0.000 0.452 341 G N -1.957 106.845 108.800 0.004 0.000 3.110 341 G HA2 -0.048 3.990 3.960 0.130 0.000 0.205 341 G HA3 -0.048 3.990 3.960 0.130 0.000 0.205 341 G C 0.178 175.110 174.900 0.053 0.000 1.019 341 G CA -0.036 45.076 45.100 0.020 0.000 0.826 341 G HN 0.397 nan 8.290 nan 0.000 0.481 342 K N 1.674 122.118 120.400 0.074 0.000 2.138 342 K HA 0.615 5.013 4.320 0.130 0.000 0.263 342 K C -0.200 176.516 176.600 0.194 0.000 0.965 342 K CA 0.044 56.412 56.287 0.135 0.000 0.868 342 K CB 1.741 34.358 32.500 0.194 0.000 1.083 342 K HN 0.274 nan 8.250 nan 0.000 0.443 343 T N -1.914 112.743 114.554 0.170 0.000 2.855 343 T HA 0.433 4.861 4.350 0.130 0.000 0.281 343 T C -0.324 174.467 174.700 0.151 0.000 1.007 343 T CA -0.875 61.326 62.100 0.169 0.000 1.009 343 T CB 1.181 70.107 68.868 0.097 0.000 0.983 343 T HN 0.130 nan 8.240 nan 0.000 0.455 344 V N 5.372 125.376 119.914 0.149 0.000 2.294 344 V HA 0.299 4.497 4.120 0.130 0.000 0.272 344 V C -1.680 174.454 176.094 0.066 0.000 1.027 344 V CA -1.818 60.528 62.300 0.075 0.000 0.823 344 V CB 0.378 32.228 31.823 0.046 0.000 1.030 344 V HN 0.751 nan 8.190 nan 0.000 0.457 345 P HA -0.158 nan 4.420 nan 0.000 0.225 345 P C 1.086 178.416 177.300 0.050 0.000 1.037 345 P CA 1.396 64.519 63.100 0.039 0.000 0.997 345 P CB 0.462 32.176 31.700 0.024 0.000 0.612 346 I N -6.065 114.530 120.570 0.041 0.000 3.434 346 I HA 0.006 4.254 4.170 0.130 0.000 0.375 346 I C -1.093 175.048 176.117 0.040 0.000 0.622 346 I CA 0.036 61.367 61.300 0.051 0.000 1.064 346 I CB -0.053 37.992 38.000 0.076 0.000 3.702 346 I HN 0.096 nan 8.210 nan 0.000 1.013 347 I N -1.453 119.135 120.570 0.030 0.000 3.279 347 I HA 0.426 4.674 4.170 0.130 0.000 0.315 347 I C -0.529 175.599 176.117 0.018 0.000 1.225 347 I CA -1.147 60.168 61.300 0.025 0.000 0.947 347 I CB 0.611 38.624 38.000 0.023 0.000 1.293 347 I HN -0.115 nan 8.210 nan 0.000 0.468 348 K N 1.479 121.889 120.400 0.016 0.000 2.437 348 K HA 0.434 4.832 4.320 0.130 0.000 0.277 348 K C 0.464 177.071 176.600 0.011 0.000 1.073 348 K CA 0.754 57.048 56.287 0.013 0.000 1.105 348 K CB -0.102 32.406 32.500 0.012 0.000 0.881 348 K HN 0.890 nan 8.250 nan 0.000 0.475 349 G N 1.171 109.978 108.800 0.011 0.000 2.506 349 G HA2 0.480 4.518 3.960 0.130 0.000 0.188 349 G HA3 0.480 4.518 3.960 0.130 0.000 0.188 349 G C 0.617 175.523 174.900 0.010 0.000 1.780 349 G CA 0.385 45.491 45.100 0.011 0.000 0.727 349 G HN 0.698 nan 8.290 nan 0.000 0.784 350 G N -1.263 107.544 108.800 0.012 0.000 4.077 350 G HA2 0.100 4.138 3.960 0.130 0.000 0.199 350 G HA3 0.100 4.138 3.960 0.130 0.000 0.199 350 G C 0.663 175.573 174.900 0.016 0.000 1.302 350 G CA 1.114 46.221 45.100 0.012 0.000 0.918 350 G HN 0.750 nan 8.290 nan 0.000 0.369 351 E N -0.798 119.414 120.200 0.019 0.000 3.437 351 E HA -0.185 4.243 4.350 0.130 0.000 0.407 351 E C 1.430 178.045 176.600 0.025 0.000 1.489 351 E CA 4.099 60.516 56.400 0.027 0.000 1.375 351 E CB -1.649 28.072 29.700 0.035 0.000 1.472 351 E HN 2.229 nan 8.360 nan 0.000 0.418 352 A N -1.453 121.383 122.820 0.027 0.000 2.397 352 A HA 0.361 4.759 4.320 0.130 0.000 0.221 352 A C 0.159 177.761 177.584 0.029 0.000 2.888 352 A CA 1.055 53.107 52.037 0.025 0.000 1.593 352 A CB -1.035 17.980 19.000 0.025 0.000 0.163 352 A HN 1.038 nan 8.150 nan 0.000 0.568 353 T N -2.317 112.257 114.554 0.034 0.000 2.739 353 T HA 0.769 5.197 4.350 0.130 0.000 0.303 353 T C -0.662 174.059 174.700 0.034 0.000 1.389 353 T CA -0.822 61.301 62.100 0.039 0.000 1.001 353 T CB 1.401 70.303 68.868 0.056 0.000 1.436 353 T HN 0.488 nan 8.240 nan 0.000 0.500 354 R N -0.014 120.507 120.500 0.035 0.000 2.758 354 R HA 0.664 5.082 4.340 0.130 0.000 0.265 354 R C -0.058 176.270 176.300 0.047 0.000 1.016 354 R CA -1.055 55.057 56.100 0.020 0.000 1.040 354 R CB 1.424 31.730 30.300 0.010 0.000 1.152 354 R HN 0.567 nan 8.270 nan 0.000 0.503 355 M N 1.381 120.989 119.600 0.012 0.000 2.242 355 M HA 0.158 4.716 4.480 0.130 0.000 0.344 355 M C -0.157 176.191 176.300 0.079 0.000 1.140 355 M CA 0.713 56.054 55.300 0.068 0.000 1.160 355 M CB 0.755 33.299 32.600 -0.093 0.000 1.491 355 M HN 0.364 nan 8.290 nan 0.000 0.459 356 E N 0.772 121.059 120.200 0.145 0.000 2.277 356 E HA 0.231 4.659 4.350 0.130 0.000 0.266 356 E C -1.128 175.519 176.600 0.078 0.000 0.901 356 E CA -0.850 55.599 56.400 0.081 0.000 0.782 356 E CB 1.968 31.715 29.700 0.079 0.000 1.228 356 E HN 0.567 nan 8.360 nan 0.000 0.424 357 E N 0.499 120.719 120.200 0.033 0.000 2.452 357 E HA 0.031 4.459 4.350 0.130 0.000 0.261 357 E C 0.623 177.279 176.600 0.094 0.000 0.987 357 E CA 1.128 57.550 56.400 0.037 0.000 0.926 357 E CB 0.134 29.844 29.700 0.018 0.000 0.934 357 E HN 0.734 nan 8.360 nan 0.000 0.452 358 G N 3.448 112.329 108.800 0.135 0.000 2.225 358 G HA2 -0.307 3.732 3.960 0.130 0.000 0.254 358 G HA3 -0.307 3.732 3.960 0.130 0.000 0.254 358 G C 0.152 175.161 174.900 0.182 0.000 0.988 358 G CA 0.363 45.591 45.100 0.213 0.000 0.625 358 G HN 0.623 nan 8.290 nan 0.000 0.527 359 E N -0.399 119.873 120.200 0.120 0.000 2.392 359 E HA 0.513 4.941 4.350 0.130 0.000 0.256 359 E C -0.159 176.451 176.600 0.017 0.000 1.145 359 E CA -0.141 56.285 56.400 0.043 0.000 0.929 359 E CB 1.594 31.321 29.700 0.044 0.000 0.998 359 E HN 0.150 nan 8.360 nan 0.000 0.442 360 V N 2.294 122.129 119.914 -0.132 0.000 2.656 360 V HA 0.360 4.558 4.120 0.130 0.000 0.307 360 V C -1.279 174.657 176.094 -0.262 0.000 1.051 360 V CA -0.684 61.532 62.300 -0.140 0.000 0.893 360 V CB 0.984 32.714 31.823 -0.155 0.000 0.999 360 V HN 0.551 nan 8.190 nan 0.000 0.426 361 Y N 1.484 121.730 120.300 -0.090 0.000 2.545 361 Y HA 0.752 5.379 4.550 0.129 0.000 0.348 361 Y C 0.246 176.051 175.900 -0.160 0.000 1.002 361 Y CA -0.785 57.249 58.100 -0.108 0.000 1.039 361 Y CB 2.284 40.694 38.460 -0.083 0.000 1.271 361 Y HN 0.680 nan 8.280 nan 0.000 0.467 362 A N 3.753 126.496 122.820 -0.129 0.000 2.256 362 A HA 0.637 5.035 4.320 0.130 0.000 0.317 362 A C -1.160 176.350 177.584 -0.123 0.000 1.318 362 A CA -0.503 51.404 52.037 -0.218 0.000 0.894 362 A CB -0.081 18.568 19.000 -0.586 0.000 1.165 362 A HN 0.532 nan 8.150 nan 0.000 0.525 363 I N 3.631 124.189 120.570 -0.019 0.000 2.291 363 I HA 0.267 4.515 4.170 0.130 0.000 0.290 363 I C 0.200 176.321 176.117 0.005 0.000 1.050 363 I CA 0.128 61.429 61.300 0.001 0.000 1.245 363 I CB 0.289 38.296 38.000 0.013 0.000 1.405 363 I HN 0.856 nan 8.210 nan 0.000 0.478 364 E N 4.387 124.588 120.200 0.002 0.000 2.314 364 E HA 0.722 5.150 4.350 0.130 0.000 0.272 364 E C -0.947 175.628 176.600 -0.041 0.000 0.884 364 E CA -0.841 55.527 56.400 -0.053 0.000 0.753 364 E CB 2.493 32.157 29.700 -0.060 0.000 1.213 364 E HN 0.434 nan 8.360 nan 0.000 0.432 365 T N -0.341 114.120 114.554 -0.155 0.000 2.906 365 T HA 0.687 5.115 4.350 0.130 0.000 0.295 365 T C -1.020 173.530 174.700 -0.250 0.000 1.061 365 T CA -0.733 61.334 62.100 -0.056 0.000 1.000 365 T CB 0.769 69.635 68.868 -0.004 0.000 1.103 365 T HN 0.387 nan 8.240 nan 0.000 0.486 366 F N 0.250 120.182 119.950 -0.029 0.000 2.529 366 F HA 0.709 5.314 4.527 0.130 0.000 0.320 366 F C 0.718 176.490 175.800 -0.046 0.000 1.118 366 F CA -0.672 57.292 58.000 -0.059 0.000 0.915 366 F CB 2.676 41.623 39.000 -0.088 0.000 1.161 366 F HN 1.060 nan 8.300 nan 0.000 0.445 367 G N 0.641 109.505 108.800 0.106 0.000 2.448 367 G HA2 0.570 4.608 3.960 0.130 0.000 0.324 367 G HA3 0.570 4.608 3.960 0.130 0.000 0.324 367 G C -1.540 173.381 174.900 0.035 0.000 1.203 367 G CA -0.706 44.426 45.100 0.054 0.000 0.954 367 G HN 0.625 nan 8.290 nan 0.000 0.480 368 S N -0.969 114.741 115.700 0.017 0.000 2.564 368 S HA 0.593 5.142 4.470 0.130 0.000 0.274 368 S C 0.827 175.405 174.600 -0.038 0.000 1.124 368 S CA 0.150 58.341 58.200 -0.015 0.000 0.869 368 S CB 1.694 64.877 63.200 -0.028 0.000 1.105 368 S HN 1.091 nan 8.310 nan 0.000 0.472 369 T N 0.582 115.068 114.554 -0.113 0.000 3.122 369 T HA 0.403 4.831 4.350 0.130 0.000 0.250 369 T C 1.000 175.609 174.700 -0.151 0.000 1.067 369 T CA 0.344 62.282 62.100 -0.271 0.000 0.966 369 T CB 0.024 68.442 68.868 -0.750 0.000 1.002 369 T HN 0.644 nan 8.240 nan 0.000 0.542 370 G N 1.541 110.294 108.800 -0.078 0.000 3.182 370 G HA2 0.330 4.368 3.960 0.130 0.000 0.167 370 G HA3 0.330 4.368 3.960 0.130 0.000 0.167 370 G C 0.758 175.665 174.900 0.012 0.000 1.537 370 G CA -0.633 44.448 45.100 -0.031 0.000 1.046 370 G HN 0.247 nan 8.290 nan 0.000 0.580 371 K N -0.086 120.317 120.400 0.005 0.000 2.365 371 K HA 0.182 4.580 4.320 0.130 0.000 0.197 371 K C 1.304 177.909 176.600 0.008 0.000 1.042 371 K CA 0.663 56.959 56.287 0.014 0.000 0.987 371 K CB 0.346 32.854 32.500 0.014 0.000 0.779 371 K HN 0.789 nan 8.250 nan 0.000 0.484 372 G N 1.352 110.148 108.800 -0.007 0.000 2.171 372 G HA2 -0.200 3.838 3.960 0.130 0.000 0.238 372 G HA3 -0.200 3.838 3.960 0.130 0.000 0.238 372 G C -0.317 174.567 174.900 -0.026 0.000 1.039 372 G CA -0.025 45.068 45.100 -0.011 0.000 0.759 372 G HN 0.109 nan 8.290 nan 0.000 0.501 373 V N -0.688 119.204 119.914 -0.037 0.000 2.891 373 V HA 0.704 4.902 4.120 0.130 0.000 0.304 373 V C 0.324 176.381 176.094 -0.062 0.000 1.171 373 V CA -0.457 61.817 62.300 -0.044 0.000 0.943 373 V CB 2.087 33.904 31.823 -0.011 0.000 1.037 373 V HN 1.155 nan 8.190 nan 0.000 0.427 374 V N 1.159 121.000 119.914 -0.121 0.000 2.769 374 V HA 0.948 5.146 4.120 0.130 0.000 0.312 374 V C -0.629 175.388 176.094 -0.128 0.000 1.058 374 V CA -0.538 61.637 62.300 -0.209 0.000 0.952 374 V CB 1.649 33.282 31.823 -0.318 0.000 1.019 374 V HN 1.189 nan 8.190 nan 0.000 0.445 375 H N -0.828 118.169 119.070 -0.122 0.000 2.895 375 H HA 0.691 5.326 4.556 0.130 0.000 0.373 375 H C -1.242 174.027 175.328 -0.098 0.000 1.174 375 H CA -0.966 55.022 56.048 -0.100 0.000 1.144 375 H CB 1.052 30.767 29.762 -0.080 0.000 1.793 375 H HN 0.552 nan 8.280 nan 0.000 0.551 376 D N 1.036 121.449 120.400 0.022 0.000 2.488 376 D HA 0.262 4.980 4.640 0.130 0.000 0.238 376 D C -0.423 175.904 176.300 0.045 0.000 1.138 376 D CA 1.033 55.025 54.000 -0.015 0.000 0.873 376 D CB 0.771 41.563 40.800 -0.012 0.000 1.183 376 D HN 0.645 nan 8.370 nan 0.000 0.458 377 D N 0.828 121.218 120.400 -0.017 0.000 2.706 377 D HA 0.391 5.109 4.640 0.130 0.000 0.225 377 D C -0.500 175.794 176.300 -0.009 0.000 1.241 377 D CA -0.380 53.627 54.000 0.010 0.000 0.784 377 D CB 0.812 41.617 40.800 0.008 0.000 1.521 377 D HN 0.349 nan 8.370 nan 0.000 0.461 378 M N -0.316 119.288 119.600 0.007 0.000 7.319 378 M HA -0.187 4.371 4.480 0.130 0.000 0.156 378 M C -0.297 176.028 176.300 0.042 0.000 0.480 378 M CA 0.411 55.724 55.300 0.020 0.000 1.311 378 M CB -0.605 32.004 32.600 0.014 0.000 0.421 378 M HN 0.584 nan 8.290 nan 0.000 0.199 379 E N 0.676 120.917 120.200 0.068 0.000 2.392 379 E HA 0.251 4.679 4.350 0.130 0.000 0.264 379 E C -0.612 176.037 176.600 0.082 0.000 1.024 379 E CA -0.417 56.030 56.400 0.079 0.000 0.903 379 E CB 1.095 30.852 29.700 0.096 0.000 0.963 379 E HN 0.526 nan 8.360 nan 0.000 0.432 380 C N 3.780 123.116 119.300 0.060 0.000 2.601 380 C HA 0.285 4.823 4.460 0.130 0.000 0.409 380 C C 1.431 176.456 174.990 0.058 0.000 1.293 380 C CA 0.411 59.421 59.018 -0.013 0.000 2.101 380 C CB -0.114 27.552 27.740 -0.122 0.000 2.639 380 C HN 0.826 nan 8.230 nan 0.000 0.592 381 S N 2.479 118.177 115.700 -0.003 0.000 2.691 381 S HA 0.236 4.785 4.470 0.130 0.000 0.258 381 S C 0.214 174.794 174.600 -0.033 0.000 1.078 381 S CA -0.147 58.112 58.200 0.098 0.000 1.000 381 S CB -0.301 62.932 63.200 0.054 0.000 0.942 381 S HN 0.893 nan 8.310 nan 0.000 0.521 382 H N 0.488 119.297 119.070 -0.434 0.000 2.502 382 H HA 0.531 5.165 4.556 0.130 0.000 0.327 382 H C -1.442 173.405 175.328 -0.802 0.000 1.099 382 H CA -0.090 55.651 56.048 -0.512 0.000 1.323 382 H CB 0.698 30.183 29.762 -0.462 0.000 1.450 382 H HN 0.324 nan 8.280 nan 0.000 0.502 383 Y N 1.297 121.296 120.300 -0.502 0.000 2.544 383 Y HA 0.338 4.966 4.550 0.130 0.000 0.342 383 Y C -0.290 175.172 175.900 -0.729 0.000 1.062 383 Y CA -0.919 56.850 58.100 -0.553 0.000 1.023 383 Y CB 2.396 40.375 38.460 -0.801 0.000 1.308 383 Y HN 0.467 nan 8.280 nan 0.000 0.457 384 M N 2.970 122.561 119.600 -0.014 0.000 2.294 384 M HA 0.319 4.878 4.480 0.130 0.000 0.280 384 M C -1.628 174.852 176.300 0.300 0.000 1.085 384 M CA -0.627 54.749 55.300 0.127 0.000 0.969 384 M CB 1.714 34.330 32.600 0.028 0.000 1.770 384 M HN 0.705 nan 8.290 nan 0.000 0.485 385 K N 2.947 123.560 120.400 0.355 0.000 2.485 385 K HA 0.039 4.437 4.320 0.130 0.000 0.277 385 K C -0.279 176.465 176.600 0.240 0.000 0.990 385 K CA 0.006 56.461 56.287 0.279 0.000 0.994 385 K CB 0.487 33.135 32.500 0.245 0.000 0.906 385 K HN 0.775 nan 8.250 nan 0.000 0.488 386 N N 4.276 123.091 118.700 0.192 0.000 2.438 386 N HA -0.091 4.728 4.740 0.130 0.000 0.267 386 N C 0.685 176.314 175.510 0.199 0.000 1.222 386 N CA 0.283 53.448 53.050 0.191 0.000 0.930 386 N CB 0.168 38.734 38.487 0.132 0.000 1.083 386 N HN 0.586 nan 8.380 nan 0.000 0.476 387 F N 3.582 123.594 119.950 0.103 0.000 2.192 387 F HA -0.186 4.420 4.527 0.131 0.000 0.301 387 F C 1.403 177.245 175.800 0.071 0.000 1.079 387 F CA 1.506 59.559 58.000 0.088 0.000 1.303 387 F CB 0.358 39.411 39.000 0.089 0.000 1.024 387 F HN 0.514 nan 8.300 nan 0.000 0.494 388 D N -0.313 120.221 120.400 0.223 0.000 2.355 388 D HA 0.008 4.726 4.640 0.130 0.000 0.218 388 D C 0.412 176.739 176.300 0.045 0.000 1.004 388 D CA 0.347 54.426 54.000 0.131 0.000 0.880 388 D CB -0.085 40.810 40.800 0.158 0.000 0.911 388 D HN 0.088 nan 8.370 nan 0.000 0.528 389 V N 0.933 120.866 119.914 0.033 0.000 2.488 389 V HA 0.518 4.716 4.120 0.130 0.000 0.277 389 V C 0.742 176.827 176.094 -0.015 0.000 1.046 389 V CA -0.287 62.022 62.300 0.016 0.000 0.986 389 V CB 0.964 32.804 31.823 0.029 0.000 0.989 389 V HN 0.090 nan 8.190 nan 0.000 0.475 390 G N 4.088 112.884 108.800 -0.007 0.000 2.543 390 G HA2 0.259 4.297 3.960 0.130 0.000 0.290 390 G HA3 0.259 4.297 3.960 0.130 0.000 0.290 390 G C -0.407 174.506 174.900 0.022 0.000 1.310 390 G CA -0.617 44.484 45.100 0.001 0.000 1.025 390 G HN 1.104 nan 8.290 nan 0.000 0.502 391 H N -1.449 117.599 119.070 -0.036 0.000 3.094 391 H HA 0.233 4.867 4.556 0.130 0.000 0.320 391 H C -0.447 174.872 175.328 -0.016 0.000 1.000 391 H CA 0.460 56.491 56.048 -0.029 0.000 1.413 391 H CB 0.356 30.099 29.762 -0.031 0.000 1.405 391 H HN 0.121 nan 8.280 nan 0.000 0.586 392 V N 8.410 127.948 119.914 -0.626 0.000 2.447 392 V HA 0.263 4.461 4.120 0.130 0.000 0.292 392 V C -2.104 173.654 176.094 -0.559 0.000 1.021 392 V CA -1.682 60.336 62.300 -0.471 0.000 0.850 392 V CB 1.413 33.120 31.823 -0.195 0.000 1.005 392 V HN 0.850 nan 8.190 nan 0.000 0.426 393 P HA 0.372 nan 4.420 nan 0.000 0.268 393 P C -0.750 176.487 177.300 -0.105 0.000 1.204 393 P CA 0.217 63.193 63.100 -0.206 0.000 0.768 393 P CB 0.524 32.184 31.700 -0.068 0.000 0.842 394 I N 3.042 123.584 120.570 -0.047 0.000 2.534 394 I HA 0.320 4.568 4.170 0.130 0.000 0.288 394 I C 1.084 177.204 176.117 0.004 0.000 1.077 394 I CA -0.602 60.685 61.300 -0.021 0.000 1.051 394 I CB 2.734 40.724 38.000 -0.016 0.000 1.234 394 I HN 0.281 nan 8.210 nan 0.000 0.425 395 R N 3.633 124.136 120.500 0.006 0.000 2.175 395 R HA 0.327 4.745 4.340 0.130 0.000 0.202 395 R C 0.219 176.529 176.300 0.017 0.000 1.018 395 R CA -0.013 56.095 56.100 0.013 0.000 1.029 395 R CB 0.284 30.590 30.300 0.009 0.000 0.959 395 R HN 0.457 nan 8.270 nan 0.000 0.480 396 L N 3.213 124.446 121.223 0.016 0.000 2.660 396 L HA -0.047 4.371 4.340 0.130 0.000 0.272 396 L C -1.652 175.237 176.870 0.031 0.000 1.194 396 L CA -0.933 53.919 54.840 0.021 0.000 0.945 396 L CB 0.166 42.238 42.059 0.022 0.000 1.212 396 L HN -0.063 nan 8.230 nan 0.000 0.490 397 P HA -0.229 nan 4.420 nan 0.000 0.212 397 P C 1.310 178.647 177.300 0.062 0.000 1.174 397 P CA 1.703 64.824 63.100 0.035 0.000 0.934 397 P CB 0.094 31.804 31.700 0.018 0.000 0.791 398 R N -1.219 119.315 120.500 0.058 0.000 2.105 398 R HA -0.075 4.343 4.340 0.130 0.000 0.239 398 R C 2.298 178.665 176.300 0.112 0.000 1.135 398 R CA 1.893 58.048 56.100 0.091 0.000 0.967 398 R CB -1.477 28.866 30.300 0.071 0.000 0.861 398 R HN 0.265 nan 8.270 nan 0.000 0.442 399 T N 1.120 115.719 114.554 0.075 0.000 2.821 399 T HA -0.134 4.294 4.350 0.130 0.000 0.267 399 T C 1.705 176.435 174.700 0.049 0.000 1.046 399 T CA 1.169 63.305 62.100 0.060 0.000 1.139 399 T CB -0.030 68.864 68.868 0.042 0.000 0.871 399 T HN 0.287 nan 8.240 nan 0.000 0.454 400 K N 0.443 120.876 120.400 0.055 0.000 2.026 400 K HA -0.196 4.202 4.320 0.130 0.000 0.208 400 K C 2.313 178.945 176.600 0.052 0.000 1.048 400 K CA 1.265 57.579 56.287 0.046 0.000 0.929 400 K CB -0.294 32.236 32.500 0.051 0.000 0.713 400 K HN 0.473 nan 8.250 nan 0.000 0.439 401 H N 0.572 119.641 119.070 -0.001 0.000 2.353 401 H HA -0.146 4.488 4.556 0.130 0.000 0.300 401 H C 2.169 177.482 175.328 -0.025 0.000 1.090 401 H CA 1.619 57.660 56.048 -0.011 0.000 1.327 401 H CB 0.078 29.838 29.762 -0.003 0.000 1.383 401 H HN 0.229 nan 8.280 nan 0.000 0.508 402 L N 1.037 122.215 121.223 -0.076 0.000 2.046 402 L HA -0.134 4.284 4.340 0.130 0.000 0.208 402 L C 2.514 179.282 176.870 -0.170 0.000 1.077 402 L CA 1.252 56.005 54.840 -0.145 0.000 0.747 402 L CB -0.988 41.068 42.059 -0.005 0.000 0.896 402 L HN 0.298 nan 8.230 nan 0.000 0.432 403 L N -0.117 121.051 121.223 -0.092 0.000 2.083 403 L HA -0.169 4.249 4.340 0.130 0.000 0.209 403 L C 2.161 178.963 176.870 -0.114 0.000 1.083 403 L CA 1.622 56.419 54.840 -0.072 0.000 0.752 403 L CB -1.033 41.011 42.059 -0.025 0.000 0.899 403 L HN 0.358 nan 8.230 nan 0.000 0.433 404 N N -0.712 117.901 118.700 -0.145 0.000 2.188 404 N HA -0.121 4.698 4.740 0.130 0.000 0.184 404 N C 1.902 177.268 175.510 -0.240 0.000 1.018 404 N CA 1.576 54.532 53.050 -0.157 0.000 0.858 404 N CB -0.440 37.969 38.487 -0.130 0.000 0.989 404 N HN 0.266 nan 8.380 nan 0.000 0.426 405 V N 1.589 121.291 119.914 -0.354 0.000 2.343 405 V HA -0.157 4.041 4.120 0.130 0.000 0.247 405 V C 2.231 178.084 176.094 -0.401 0.000 1.051 405 V CA 1.142 63.205 62.300 -0.394 0.000 1.036 405 V CB -0.347 31.206 31.823 -0.450 0.000 0.654 405 V HN 0.219 nan 8.190 nan 0.000 0.451 406 I N 0.278 120.656 120.570 -0.320 0.000 2.202 406 I HA -0.203 4.045 4.170 0.130 0.000 0.242 406 I C 2.358 178.360 176.117 -0.192 0.000 1.091 406 I CA 1.359 62.496 61.300 -0.272 0.000 1.368 406 I CB -0.458 37.425 38.000 -0.195 0.000 1.058 406 I HN 0.345 nan 8.210 nan 0.000 0.410 407 N N 0.723 119.334 118.700 -0.148 0.000 2.166 407 N HA -0.176 4.642 4.740 0.130 0.000 0.186 407 N C 1.724 177.137 175.510 -0.161 0.000 1.019 407 N CA 1.284 54.267 53.050 -0.112 0.000 0.856 407 N CB -0.200 38.238 38.487 -0.081 0.000 0.993 407 N HN 0.463 nan 8.380 nan 0.000 0.426 408 E N 0.246 120.316 120.200 -0.216 0.000 2.072 408 E HA 0.016 4.444 4.350 0.130 0.000 0.190 408 E C 1.318 177.745 176.600 -0.288 0.000 0.982 408 E CA 0.672 56.938 56.400 -0.224 0.000 0.803 408 E CB 0.077 29.646 29.700 -0.219 0.000 0.755 408 E HN 0.378 nan 8.360 nan 0.000 0.453 409 N N -0.757 117.650 118.700 -0.488 0.000 2.402 409 N HA 0.038 4.856 4.740 0.130 0.000 0.174 409 N C 1.222 176.362 175.510 -0.616 0.000 1.027 409 N CA 0.774 53.400 53.050 -0.707 0.000 0.891 409 N CB 0.341 38.093 38.487 -1.224 0.000 1.016 409 N HN 0.139 nan 8.380 nan 0.000 0.439 410 F N 0.084 119.995 119.950 -0.064 0.000 2.711 410 F HA 0.301 4.906 4.527 0.130 0.000 0.296 410 F C 1.819 177.648 175.800 0.050 0.000 1.096 410 F CA 0.036 58.060 58.000 0.040 0.000 1.280 410 F CB 0.159 39.204 39.000 0.076 0.000 1.060 410 F HN -0.028 nan 8.300 nan 0.000 0.608 411 G N 1.647 110.518 108.800 0.117 0.000 2.583 411 G HA2 -0.409 3.629 3.960 0.130 0.000 0.292 411 G HA3 -0.409 3.629 3.960 0.130 0.000 0.292 411 G C 0.919 175.910 174.900 0.151 0.000 1.203 411 G CA 0.847 45.974 45.100 0.044 0.000 0.987 411 G HN 0.377 nan 8.290 nan 0.000 0.554 412 T N -0.123 114.520 114.554 0.148 0.000 3.144 412 T HA 0.570 4.998 4.350 0.130 0.000 0.249 412 T C 1.160 176.037 174.700 0.296 0.000 1.089 412 T CA 0.554 62.802 62.100 0.246 0.000 0.989 412 T CB -0.132 68.932 68.868 0.328 0.000 0.992 412 T HN 0.548 nan 8.240 nan 0.000 0.540 413 L N 1.510 122.918 121.223 0.308 0.000 2.418 413 L HA 0.646 5.064 4.340 0.130 0.000 0.265 413 L C 0.916 177.975 176.870 0.315 0.000 1.143 413 L CA -1.182 53.833 54.840 0.292 0.000 0.809 413 L CB 0.490 42.733 42.059 0.306 0.000 1.124 413 L HN 0.184 nan 8.230 nan 0.000 0.456 414 A N 2.066 125.006 122.820 0.200 0.000 2.386 414 A HA 0.596 4.994 4.320 0.130 0.000 0.248 414 A C -0.595 177.023 177.584 0.057 0.000 1.082 414 A CA -0.047 52.013 52.037 0.037 0.000 0.789 414 A CB 0.166 19.101 19.000 -0.109 0.000 1.025 414 A HN 0.589 nan 8.150 nan 0.000 0.490 415 F N -0.570 119.196 119.950 -0.306 0.000 2.754 415 F HA 0.732 5.337 4.527 0.130 0.000 0.320 415 F C -0.325 175.129 175.800 -0.576 0.000 1.156 415 F CA -1.160 56.478 58.000 -0.604 0.000 0.950 415 F CB 0.625 38.824 39.000 -1.334 0.000 1.388 415 F HN 0.911 nan 8.300 nan 0.000 0.485 416 C N -0.306 118.711 119.300 -0.472 0.000 3.236 416 C HA 0.585 5.124 4.460 0.130 0.000 0.312 416 C C 1.283 176.258 174.990 -0.025 0.000 1.374 416 C CA -0.850 57.941 59.018 -0.378 0.000 1.455 416 C CB 1.986 29.268 27.740 -0.764 0.000 1.834 416 C HN 1.071 nan 8.230 nan 0.000 0.460 417 R N 0.343 120.884 120.500 0.069 0.000 2.103 417 R HA -0.113 4.305 4.340 0.130 0.000 0.242 417 R C 2.320 178.718 176.300 0.163 0.000 1.142 417 R CA 1.910 58.105 56.100 0.160 0.000 0.960 417 R CB -0.297 30.163 30.300 0.267 0.000 0.858 417 R HN 0.727 nan 8.270 nan 0.000 0.439 418 R N -0.443 120.112 120.500 0.092 0.000 2.127 418 R HA -0.167 4.251 4.340 0.130 0.000 0.238 418 R C 1.778 178.281 176.300 0.338 0.000 1.134 418 R CA 1.288 57.487 56.100 0.166 0.000 0.975 418 R CB -0.117 30.243 30.300 0.100 0.000 0.865 418 R HN 0.322 nan 8.270 nan 0.000 0.447 419 W N 0.370 121.723 121.300 0.088 0.000 2.678 419 W HA 0.044 4.782 4.660 0.130 0.000 0.256 419 W C 1.679 178.295 176.519 0.162 0.000 1.280 419 W CA 0.333 57.764 57.345 0.143 0.000 1.345 419 W CB -0.432 29.121 29.460 0.156 0.000 1.118 419 W HN 0.086 nan 8.180 nan 0.000 0.629 420 L N -0.483 120.896 121.223 0.259 0.000 2.162 420 L HA -0.105 4.313 4.340 0.130 0.000 0.205 420 L C 2.079 178.986 176.870 0.062 0.000 1.086 420 L CA 0.897 55.740 54.840 0.005 0.000 0.778 420 L CB -0.606 41.152 42.059 -0.501 0.000 0.928 420 L HN -0.220 nan 8.230 nan 0.000 0.446 421 D N 0.784 121.288 120.400 0.175 0.000 2.104 421 D HA -0.204 4.514 4.640 0.130 0.000 0.194 421 D C 2.106 178.499 176.300 0.155 0.000 0.994 421 D CA 1.391 55.523 54.000 0.219 0.000 0.830 421 D CB -0.241 40.693 40.800 0.223 0.000 0.959 421 D HN 0.393 nan 8.370 nan 0.000 0.452 422 R N 0.793 121.386 120.500 0.156 0.000 2.293 422 R HA -0.012 4.406 4.340 0.130 0.000 0.219 422 R C 1.773 178.113 176.300 0.067 0.000 1.091 422 R CA 0.645 56.809 56.100 0.108 0.000 1.004 422 R CB -0.515 29.851 30.300 0.110 0.000 0.865 422 R HN 0.212 nan 8.270 nan 0.000 0.469 423 L N 0.789 122.052 121.223 0.067 0.000 2.611 423 L HA 0.271 4.690 4.340 0.130 0.000 0.229 423 L C 0.844 177.736 176.870 0.037 0.000 1.137 423 L CA 0.459 55.311 54.840 0.020 0.000 0.901 423 L CB 0.310 42.355 42.059 -0.022 0.000 1.098 423 L HN 0.636 nan 8.230 nan 0.000 0.456 424 G N -0.403 108.437 108.800 0.066 0.000 2.159 424 G HA2 -0.220 3.818 3.960 0.130 0.000 0.256 424 G HA3 -0.220 3.818 3.960 0.130 0.000 0.256 424 G C 0.143 175.109 174.900 0.110 0.000 0.977 424 G CA -0.210 44.936 45.100 0.076 0.000 0.652 424 G HN 0.306 nan 8.290 nan 0.000 0.531 425 E N 0.823 121.108 120.200 0.140 0.000 2.331 425 E HA 0.565 4.993 4.350 0.130 0.000 0.272 425 E C 0.469 177.279 176.600 0.350 0.000 1.036 425 E CA 0.618 57.150 56.400 0.220 0.000 0.864 425 E CB 1.566 31.348 29.700 0.136 0.000 1.035 425 E HN 0.803 nan 8.360 nan 0.000 0.408 426 S N 0.852 116.737 115.700 0.309 0.000 2.564 426 S HA 0.430 4.978 4.470 0.130 0.000 0.274 426 S C -0.673 173.970 174.600 0.072 0.000 1.124 426 S CA -1.099 57.206 58.200 0.174 0.000 0.869 426 S CB 1.592 64.843 63.200 0.084 0.000 1.105 426 S HN 0.468 nan 8.310 nan 0.000 0.472 427 K N 0.608 120.930 120.400 -0.130 0.000 3.419 427 K HA -0.215 4.183 4.320 0.130 0.000 0.272 427 K C -0.449 176.117 176.600 -0.058 0.000 0.973 427 K CA 1.180 57.387 56.287 -0.133 0.000 0.749 427 K CB -2.201 30.274 32.500 -0.041 0.000 1.403 427 K HN 0.910 nan 8.250 nan 0.000 0.456 428 Y N -3.274 117.047 120.300 0.035 0.000 2.481 428 Y HA 0.314 4.943 4.550 0.130 0.000 0.247 428 Y C 1.403 177.312 175.900 0.015 0.000 1.151 428 Y CA -0.657 57.464 58.100 0.035 0.000 1.238 428 Y CB -0.097 38.389 38.460 0.044 0.000 1.179 428 Y HN 0.099 nan 8.280 nan 0.000 0.524 429 L N -0.149 121.000 121.223 -0.124 0.000 2.013 429 L HA -0.232 4.186 4.340 0.130 0.000 0.212 429 L C 2.485 179.386 176.870 0.052 0.000 1.073 429 L CA 2.155 56.990 54.840 -0.007 0.000 0.753 429 L CB -0.356 41.647 42.059 -0.094 0.000 0.890 429 L HN 0.384 nan 8.230 nan 0.000 0.432 430 M N -0.137 119.481 119.600 0.031 0.000 2.117 430 M HA -0.132 4.426 4.480 0.130 0.000 0.262 430 M C 2.278 178.614 176.300 0.061 0.000 1.065 430 M CA 2.044 57.368 55.300 0.040 0.000 1.114 430 M CB -0.514 32.102 32.600 0.026 0.000 1.361 430 M HN 0.200 nan 8.290 nan 0.000 0.408 431 A N -0.371 122.498 122.820 0.082 0.000 1.908 431 A HA -0.149 4.249 4.320 0.130 0.000 0.218 431 A C 2.116 179.751 177.584 0.085 0.000 1.181 431 A CA 1.788 53.877 52.037 0.087 0.000 0.627 431 A CB -1.126 17.942 19.000 0.114 0.000 0.818 431 A HN 0.542 nan 8.150 nan 0.000 0.445 432 L N -0.110 121.176 121.223 0.104 0.000 2.056 432 L HA -0.082 4.336 4.340 0.130 0.000 0.207 432 L C 2.268 179.178 176.870 0.066 0.000 1.078 432 L CA 2.509 57.387 54.840 0.062 0.000 0.749 432 L CB -0.548 41.519 42.059 0.013 0.000 0.901 432 L HN 0.462 nan 8.230 nan 0.000 0.433 433 K N -0.874 119.572 120.400 0.075 0.000 2.097 433 K HA -0.180 4.218 4.320 0.130 0.000 0.206 433 K C 1.865 178.506 176.600 0.068 0.000 1.049 433 K CA 1.353 57.690 56.287 0.082 0.000 0.933 433 K CB -0.026 32.516 32.500 0.069 0.000 0.717 433 K HN 0.363 nan 8.250 nan 0.000 0.442 434 N N 1.151 119.886 118.700 0.059 0.000 2.084 434 N HA -0.155 4.663 4.740 0.130 0.000 0.190 434 N C 1.834 177.375 175.510 0.051 0.000 1.030 434 N CA 1.168 54.247 53.050 0.048 0.000 0.849 434 N CB -0.317 38.195 38.487 0.042 0.000 1.012 434 N HN 0.182 nan 8.380 nan 0.000 0.423 435 L N 0.091 121.351 121.223 0.062 0.000 2.083 435 L HA -0.182 4.236 4.340 0.130 0.000 0.209 435 L C 2.331 179.249 176.870 0.081 0.000 1.083 435 L CA 0.838 55.720 54.840 0.069 0.000 0.752 435 L CB -0.454 41.656 42.059 0.086 0.000 0.899 435 L HN 0.237 nan 8.230 nan 0.000 0.433 436 C N -0.358 119.000 119.300 0.096 0.000 2.446 436 C HA -0.131 4.407 4.460 0.130 0.000 0.277 436 C C 2.385 177.409 174.990 0.056 0.000 1.275 436 C CA 0.322 59.397 59.018 0.095 0.000 1.727 436 C CB -0.766 27.050 27.740 0.127 0.000 2.010 436 C HN 0.532 nan 8.230 nan 0.000 0.486 437 D N 0.912 121.341 120.400 0.049 0.000 2.218 437 D HA -0.056 4.662 4.640 0.130 0.000 0.204 437 D C 1.863 178.178 176.300 0.025 0.000 0.976 437 D CA 0.971 54.990 54.000 0.032 0.000 0.853 437 D CB -0.331 40.486 40.800 0.030 0.000 0.939 437 D HN 0.473 nan 8.370 nan 0.000 0.481 438 L N -0.622 120.618 121.223 0.030 0.000 2.554 438 L HA 0.112 4.530 4.340 0.130 0.000 0.226 438 L C 1.595 178.479 176.870 0.023 0.000 1.137 438 L CA 0.490 55.343 54.840 0.021 0.000 0.863 438 L CB -0.079 41.991 42.059 0.018 0.000 0.985 438 L HN 0.119 nan 8.230 nan 0.000 0.451 439 G N 0.073 108.892 108.800 0.031 0.000 2.162 439 G HA2 -0.310 3.728 3.960 0.130 0.000 0.260 439 G HA3 -0.310 3.728 3.960 0.130 0.000 0.260 439 G C 0.815 175.743 174.900 0.048 0.000 0.976 439 G CA 0.548 45.668 45.100 0.033 0.000 0.655 439 G HN 0.371 nan 8.290 nan 0.000 0.533 440 I N -0.583 120.020 120.570 0.055 0.000 2.333 440 I HA 0.079 4.327 4.170 0.130 0.000 0.246 440 I C 1.190 177.373 176.117 0.110 0.000 1.106 440 I CA 0.958 62.297 61.300 0.065 0.000 1.411 440 I CB 0.011 38.040 38.000 0.049 0.000 1.082 440 I HN 0.105 nan 8.210 nan 0.000 0.420 441 V N 0.712 120.705 119.914 0.131 0.000 2.815 441 V HA 0.328 4.526 4.120 0.130 0.000 0.314 441 V C -1.017 175.167 176.094 0.151 0.000 1.064 441 V CA -0.781 61.635 62.300 0.194 0.000 0.952 441 V CB 2.158 34.139 31.823 0.263 0.000 1.020 441 V HN 0.040 nan 8.190 nan 0.000 0.439 442 D N 3.911 124.404 120.400 0.156 0.000 2.375 442 D HA 0.438 5.156 4.640 0.130 0.000 0.247 442 D C -2.726 173.523 176.300 -0.085 0.000 1.061 442 D CA -1.161 52.836 54.000 -0.006 0.000 0.834 442 D CB 2.648 43.397 40.800 -0.085 0.000 1.247 442 D HN 0.293 nan 8.370 nan 0.000 0.489 443 P HA 0.262 nan 4.420 nan 0.000 0.288 443 P C -1.086 175.861 177.300 -0.587 0.000 1.267 443 P CA -0.437 62.452 63.100 -0.351 0.000 0.815 443 P CB 0.753 32.336 31.700 -0.194 0.000 0.989 444 Y N 3.107 123.142 120.300 -0.441 0.000 2.787 444 Y HA 0.277 4.905 4.550 0.130 0.000 0.352 444 Y C -1.835 173.868 175.900 -0.329 0.000 1.027 444 Y CA -2.261 55.620 58.100 -0.365 0.000 1.219 444 Y CB 1.261 39.401 38.460 -0.533 0.000 1.110 444 Y HN 0.292 nan 8.280 nan 0.000 0.614 445 P HA 0.138 nan 4.420 nan 0.000 0.272 445 P C -2.699 174.591 177.300 -0.017 0.000 1.240 445 P CA -1.718 61.330 63.100 -0.087 0.000 0.791 445 P CB 0.711 32.364 31.700 -0.078 0.000 0.978 446 P HA 0.100 nan 4.420 nan 0.000 0.266 446 P C -0.607 176.614 177.300 -0.132 0.000 1.195 446 P CA 0.746 63.822 63.100 -0.041 0.000 0.768 446 P CB 0.186 31.896 31.700 0.016 0.000 0.838 447 L N 3.775 124.854 121.223 -0.240 0.000 2.298 447 L HA 0.453 4.871 4.340 0.130 0.000 0.284 447 L C -0.526 176.120 176.870 -0.372 0.000 1.013 447 L CA -0.488 54.153 54.840 -0.332 0.000 0.824 447 L CB 0.955 42.756 42.059 -0.430 0.000 1.221 447 L HN 0.382 nan 8.230 nan 0.000 0.418 448 c N 0.917 119.225 118.600 -0.487 0.000 2.634 448 c HA 0.486 5.134 4.570 0.130 0.000 0.313 448 c C 0.243 173.981 174.090 -0.587 0.000 1.198 448 c CA -0.924 55.123 56.329 -0.470 0.000 1.605 448 c CB 1.912 44.197 42.510 -0.376 0.000 2.196 448 c HN 0.692 nan 8.230 nan 0.000 0.486 449 D N 0.153 120.371 120.400 -0.303 0.000 2.478 449 D HA 0.374 5.092 4.640 0.130 0.000 0.274 449 D C 0.169 176.448 176.300 -0.035 0.000 1.234 449 D CA -0.212 53.698 54.000 -0.150 0.000 1.069 449 D CB 0.623 41.352 40.800 -0.117 0.000 1.113 449 D HN 0.288 nan 8.370 nan 0.000 0.571 450 I N 0.974 121.559 120.570 0.024 0.000 3.045 450 I HA -0.094 4.154 4.170 0.130 0.000 0.288 450 I C 1.145 177.240 176.117 -0.036 0.000 1.238 450 I CA 0.515 61.836 61.300 0.034 0.000 1.396 450 I CB -0.058 37.945 38.000 0.005 0.000 1.355 450 I HN 0.236 nan 8.210 nan 0.000 0.601 451 K N 3.393 123.777 120.400 -0.026 0.000 2.448 451 K HA 0.240 4.638 4.320 0.130 0.000 0.278 451 K C 1.005 177.542 176.600 -0.104 0.000 1.009 451 K CA 0.885 57.135 56.287 -0.062 0.000 0.995 451 K CB -0.028 32.450 32.500 -0.036 0.000 0.917 451 K HN 0.860 nan 8.250 nan 0.000 0.481 452 G N 2.072 110.772 108.800 -0.167 0.000 2.225 452 G HA2 -0.318 3.720 3.960 0.130 0.000 0.254 452 G HA3 -0.318 3.720 3.960 0.130 0.000 0.254 452 G C 0.041 174.648 174.900 -0.488 0.000 0.988 452 G CA 0.465 45.417 45.100 -0.247 0.000 0.625 452 G HN 0.882 nan 8.290 nan 0.000 0.527 453 S N -0.393 115.067 115.700 -0.401 0.000 2.632 453 S HA 0.726 5.274 4.470 0.130 0.000 0.267 453 S C -0.331 173.902 174.600 -0.611 0.000 1.276 453 S CA -0.476 57.453 58.200 -0.452 0.000 0.998 453 S CB 1.290 64.360 63.200 -0.217 0.000 0.953 453 S HN 0.513 nan 8.310 nan 0.000 0.547 454 Y N 0.154 120.373 120.300 -0.136 0.000 2.376 454 Y HA 0.565 5.193 4.550 0.130 0.000 0.340 454 Y C 0.676 176.489 175.900 -0.145 0.000 0.965 454 Y CA -0.745 57.273 58.100 -0.137 0.000 1.078 454 Y CB 2.361 40.768 38.460 -0.087 0.000 1.193 454 Y HN 0.937 nan 8.280 nan 0.000 0.452 455 T N -0.253 114.298 114.554 -0.005 0.000 2.907 455 T HA 0.959 5.387 4.350 0.130 0.000 0.292 455 T C -0.693 173.969 174.700 -0.063 0.000 1.043 455 T CA -0.840 61.244 62.100 -0.027 0.000 1.003 455 T CB 1.971 70.819 68.868 -0.033 0.000 1.084 455 T HN 0.845 nan 8.240 nan 0.000 0.483 456 A N 1.417 124.207 122.820 -0.049 0.000 2.515 456 A HA 0.871 5.269 4.320 0.130 0.000 0.296 456 A C -1.006 176.463 177.584 -0.192 0.000 1.094 456 A CA -0.876 51.075 52.037 -0.143 0.000 0.718 456 A CB 2.134 21.071 19.000 -0.105 0.000 1.307 456 A HN 1.037 nan 8.150 nan 0.000 0.408 457 Q N 0.375 119.904 119.800 -0.453 0.000 2.353 457 Q HA 0.679 5.097 4.340 0.130 0.000 0.275 457 Q C -2.340 173.109 176.000 -0.918 0.000 1.029 457 Q CA -0.411 54.981 55.803 -0.685 0.000 0.848 457 Q CB 1.759 29.939 28.738 -0.930 0.000 1.390 457 Q HN 0.629 nan 8.270 nan 0.000 0.401 458 F N 1.067 120.754 119.950 -0.439 0.000 2.591 458 F HA 0.511 5.116 4.527 0.130 0.000 0.309 458 F C -0.496 175.124 175.800 -0.300 0.000 1.098 458 F CA -0.467 57.328 58.000 -0.341 0.000 0.937 458 F CB 2.442 41.285 39.000 -0.262 0.000 1.250 458 F HN 0.601 nan 8.300 nan 0.000 0.447 459 E N 2.191 122.334 120.200 -0.096 0.000 2.352 459 E HA 0.418 4.847 4.350 0.130 0.000 0.280 459 E C -1.934 174.587 176.600 -0.131 0.000 0.930 459 E CA -0.640 55.708 56.400 -0.086 0.000 0.765 459 E CB 1.736 31.378 29.700 -0.096 0.000 1.219 459 E HN 0.647 nan 8.360 nan 0.000 0.434 460 H N 0.777 119.878 119.070 0.052 0.000 2.980 460 H HA 0.405 5.040 4.556 0.131 0.000 0.367 460 H C -1.035 174.269 175.328 -0.039 0.000 1.206 460 H CA -0.503 55.546 56.048 0.002 0.000 1.126 460 H CB 2.387 32.146 29.762 -0.005 0.000 1.838 460 H HN 0.422 nan 8.280 nan 0.000 0.552 461 T N 3.393 118.006 114.554 0.098 0.000 2.794 461 T HA 0.533 4.961 4.350 0.130 0.000 0.280 461 T C 0.525 175.196 174.700 -0.048 0.000 0.987 461 T CA -0.668 61.441 62.100 0.014 0.000 0.993 461 T CB 0.444 69.326 68.868 0.023 0.000 0.939 461 T HN 0.444 nan 8.240 nan 0.000 0.449 462 I N 0.474 121.003 120.570 -0.069 0.000 2.689 462 I HA 0.696 4.944 4.170 0.130 0.000 0.299 462 I C -1.388 174.627 176.117 -0.171 0.000 1.059 462 I CA -1.498 59.728 61.300 -0.123 0.000 1.055 462 I CB 1.771 39.722 38.000 -0.082 0.000 1.243 462 I HN 0.419 nan 8.210 nan 0.000 0.425 463 L N 5.637 126.702 121.223 -0.263 0.000 2.305 463 L HA 0.451 4.869 4.340 0.130 0.000 0.284 463 L C -0.325 176.381 176.870 -0.274 0.000 1.013 463 L CA -0.637 53.994 54.840 -0.349 0.000 0.819 463 L CB 1.755 43.461 42.059 -0.589 0.000 1.227 463 L HN 0.553 nan 8.230 nan 0.000 0.417 464 L N 4.587 125.744 121.223 -0.110 0.000 2.423 464 L HA 0.315 4.733 4.340 0.130 0.000 0.249 464 L C 0.617 177.480 176.870 -0.012 0.000 1.276 464 L CA -0.200 54.670 54.840 0.050 0.000 1.199 464 L CB -0.470 41.685 42.059 0.159 0.000 1.407 464 L HN 0.636 nan 8.230 nan 0.000 0.410 465 R N 1.359 121.723 120.500 -0.228 0.000 2.738 465 R HA 0.091 4.509 4.340 0.130 0.000 0.268 465 R C -1.308 174.987 176.300 -0.009 0.000 1.062 465 R CA -1.375 54.550 56.100 -0.292 0.000 1.158 465 R CB 0.280 30.204 30.300 -0.627 0.000 1.046 465 R HN 0.080 nan 8.270 nan 0.000 0.493 466 P HA -0.187 nan 4.420 nan 0.000 0.215 466 P C 1.102 178.391 177.300 -0.018 0.000 1.157 466 P CA 1.699 64.818 63.100 0.032 0.000 0.868 466 P CB 0.132 31.872 31.700 0.067 0.000 0.788 467 T N -4.924 109.598 114.554 -0.054 0.000 3.067 467 T HA 0.096 4.524 4.350 0.130 0.000 0.257 467 T C 0.815 175.429 174.700 -0.142 0.000 1.105 467 T CA 0.468 62.501 62.100 -0.111 0.000 1.104 467 T CB -1.272 67.534 68.868 -0.103 0.000 0.925 467 T HN 0.326 nan 8.240 nan 0.000 0.498 468 C N -0.847 118.347 119.300 -0.177 0.000 3.211 468 C HA 0.692 5.230 4.460 0.130 0.000 0.350 468 C C -1.504 173.050 174.990 -0.727 0.000 1.413 468 C CA -1.749 56.975 59.018 -0.491 0.000 1.203 468 C CB 1.145 28.654 27.740 -0.385 0.000 1.506 468 C HN 0.471 nan 8.230 nan 0.000 0.448 469 K N 1.002 120.819 120.400 -0.973 0.000 2.240 469 K HA 0.565 4.963 4.320 0.130 0.000 0.271 469 K C -0.673 175.660 176.600 -0.446 0.000 1.018 469 K CA 0.177 56.047 56.287 -0.696 0.000 0.874 469 K CB 0.975 33.040 32.500 -0.725 0.000 1.098 469 K HN 0.826 nan 8.250 nan 0.000 0.458 470 E N 4.246 124.221 120.200 -0.375 0.000 2.155 470 E HA 0.164 4.592 4.350 0.130 0.000 0.264 470 E C -1.080 175.358 176.600 -0.270 0.000 0.886 470 E CA -0.802 55.407 56.400 -0.318 0.000 0.752 470 E CB 1.411 30.904 29.700 -0.344 0.000 1.133 470 E HN 0.372 nan 8.360 nan 0.000 0.414 471 V N 6.363 126.126 119.914 -0.252 0.000 2.149 471 V HA -0.025 4.173 4.120 0.130 0.000 0.245 471 V C 1.418 177.362 176.094 -0.251 0.000 1.349 471 V CA 0.086 62.229 62.300 -0.261 0.000 1.289 471 V CB 0.288 31.919 31.823 -0.321 0.000 1.401 471 V HN 0.684 nan 8.190 nan 0.000 0.501 472 V N 4.252 124.046 119.914 -0.199 0.000 2.453 472 V HA -0.190 4.008 4.120 0.130 0.000 0.252 472 V C 2.232 178.258 176.094 -0.113 0.000 1.068 472 V CA 2.731 64.947 62.300 -0.139 0.000 1.070 472 V CB 0.230 31.994 31.823 -0.097 0.000 0.664 472 V HN 0.966 nan 8.190 nan 0.000 0.461 473 S N -0.665 114.962 115.700 -0.121 0.000 2.575 473 S HA 0.164 4.712 4.470 0.130 0.000 0.215 473 S C 0.957 175.472 174.600 -0.141 0.000 0.966 473 S CA -0.304 57.849 58.200 -0.079 0.000 0.911 473 S CB -0.265 62.928 63.200 -0.013 0.000 0.780 473 S HN 0.564 nan 8.310 nan 0.000 0.514 474 R N 1.771 122.054 120.500 -0.360 0.000 2.623 474 R HA 0.503 4.921 4.340 0.130 0.000 0.271 474 R C 0.483 176.647 176.300 -0.227 0.000 1.043 474 R CA 0.907 56.739 56.100 -0.447 0.000 1.083 474 R CB -0.129 29.916 30.300 -0.425 0.000 0.974 474 R HN 0.353 nan 8.270 nan 0.000 0.436 475 G N 1.086 109.755 108.800 -0.219 0.000 3.176 475 G HA2 0.179 4.217 3.960 0.130 0.000 0.272 475 G HA3 0.179 4.217 3.960 0.130 0.000 0.272 475 G C -0.680 174.153 174.900 -0.112 0.000 1.349 475 G CA -0.517 44.490 45.100 -0.155 0.000 0.953 475 G HN 0.591 nan 8.290 nan 0.000 0.559 476 D N -0.464 119.895 120.400 -0.068 0.000 2.355 476 D HA 0.048 4.766 4.640 0.130 0.000 0.218 476 D C 1.565 177.853 176.300 -0.021 0.000 1.004 476 D CA 0.882 54.860 54.000 -0.037 0.000 0.880 476 D CB 0.387 41.176 40.800 -0.017 0.000 0.911 476 D HN 0.441 nan 8.370 nan 0.000 0.528 477 D N -0.823 119.559 120.400 -0.030 0.000 2.269 477 D HA -0.028 4.690 4.640 0.130 0.000 0.220 477 D C 0.808 177.201 176.300 0.156 0.000 0.962 477 D CA 0.661 54.687 54.000 0.044 0.000 0.884 477 D CB -0.196 40.635 40.800 0.053 0.000 1.023 477 D HN 0.372 nan 8.370 nan 0.000 0.484 478 Y N 0.000 120.320 120.300 0.033 0.000 2.660 478 Y HA 0.000 4.628 4.550 0.131 0.000 0.201 478 Y CA 0.000 58.147 58.100 0.079 0.000 1.940 478 Y CB 0.000 38.507 38.460 0.078 0.000 1.050 478 Y HN 0.000 nan 8.280 nan 0.000 0.758