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 2ea4_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 0.000 176.568 176.600 -0.053 0.000 0.988 110 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 110 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 111 V N 1.516 121.405 119.914 -0.041 0.000 2.630 111 V HA 0.507 4.686 4.120 0.098 0.000 0.305 111 V C -0.160 175.918 176.094 -0.027 0.000 1.046 111 V CA -0.858 61.418 62.300 -0.040 0.000 0.934 111 V CB 1.559 33.364 31.823 -0.030 0.000 1.003 111 V HN 0.381 nan 8.190 nan 0.000 0.451 112 Q N 3.167 122.955 119.800 -0.021 0.000 2.283 112 Q HA 0.218 4.617 4.340 0.098 0.000 0.301 112 Q C 0.466 176.456 176.000 -0.016 0.000 1.063 112 Q CA 0.794 56.590 55.803 -0.011 0.000 0.952 112 Q CB 0.344 29.084 28.738 0.005 0.000 1.166 112 Q HN 1.169 nan 8.270 nan 0.000 0.381 113 T N 1.552 116.091 114.554 -0.026 0.000 2.898 113 T HA 0.108 4.517 4.350 0.098 0.000 0.301 113 T C 0.424 175.106 174.700 -0.030 0.000 1.049 113 T CA -0.414 61.669 62.100 -0.028 0.000 1.095 113 T CB 0.586 69.432 68.868 -0.037 0.000 0.976 113 T HN 0.600 nan 8.240 nan 0.000 0.539 114 D N 2.145 122.539 120.400 -0.010 0.000 2.321 114 D HA -0.072 4.627 4.640 0.098 0.000 0.194 114 D C -1.658 174.638 176.300 -0.006 0.000 1.013 114 D CA 1.411 55.419 54.000 0.015 0.000 0.863 114 D CB -2.060 38.757 40.800 0.028 0.000 1.011 114 D HN 0.486 nan 8.370 nan 0.000 0.457 115 P HA 0.282 nan 4.420 nan 0.000 0.291 115 P C -2.579 174.557 177.300 -0.274 0.000 1.340 115 P CA -1.328 61.682 63.100 -0.151 0.000 0.799 115 P CB 1.282 32.950 31.700 -0.053 0.000 0.917 116 P HA -0.150 nan 4.420 nan 0.000 0.262 116 P C 0.535 177.713 177.300 -0.203 0.000 1.151 116 P CA 1.125 64.061 63.100 -0.273 0.000 0.757 116 P CB 0.214 31.715 31.700 -0.332 0.000 0.754 117 S N 0.351 115.988 115.700 -0.105 0.000 2.583 117 S HA 0.075 4.604 4.470 0.098 0.000 0.264 117 S C -0.077 174.503 174.600 -0.035 0.000 1.008 117 S CA -0.301 57.857 58.200 -0.070 0.000 1.435 117 S CB -0.176 62.986 63.200 -0.063 0.000 1.236 117 S HN 0.110 nan 8.310 nan 0.000 0.669 118 V N 4.041 123.942 119.914 -0.022 0.000 2.406 118 V HA 0.483 4.662 4.120 0.098 0.000 0.272 118 V C -2.569 173.543 176.094 0.029 0.000 1.043 118 V CA -1.854 60.447 62.300 0.002 0.000 0.915 118 V CB 0.798 32.623 31.823 0.003 0.000 0.988 118 V HN 0.197 nan 8.190 nan 0.000 0.466 119 P HA 0.083 nan 4.420 nan 0.000 0.262 119 P C 0.820 178.194 177.300 0.123 0.000 1.182 119 P CA -0.057 63.079 63.100 0.059 0.000 0.761 119 P CB 0.537 32.265 31.700 0.048 0.000 0.795 120 I N 2.666 123.328 120.570 0.153 0.000 2.423 120 I HA -0.243 3.986 4.170 0.098 0.000 0.254 120 I C 2.330 178.741 176.117 0.491 0.000 1.151 120 I CA 1.390 62.873 61.300 0.305 0.000 1.421 120 I CB -0.968 37.154 38.000 0.203 0.000 1.079 120 I HN 0.463 nan 8.210 nan 0.000 0.431 121 C N 0.579 120.081 119.300 0.337 0.000 2.422 121 C HA -0.158 4.360 4.460 0.098 0.000 0.279 121 C C 2.338 177.493 174.990 0.276 0.000 1.305 121 C CA 1.000 60.255 59.018 0.396 0.000 1.757 121 C CB -1.088 26.784 27.740 0.221 0.000 1.962 121 C HN 0.474 nan 8.230 nan 0.000 0.499 122 D N 0.245 120.753 120.400 0.180 0.000 2.347 122 D HA 0.047 4.746 4.640 0.098 0.000 0.213 122 D C 1.772 178.101 176.300 0.049 0.000 0.985 122 D CA 0.680 54.735 54.000 0.092 0.000 0.879 122 D CB -0.194 40.637 40.800 0.052 0.000 0.919 122 D HN 0.530 nan 8.370 nan 0.000 0.526 123 L N -0.474 120.805 121.223 0.093 0.000 2.591 123 L HA 0.027 4.426 4.340 0.098 0.000 0.228 123 L C -0.247 176.296 176.870 -0.545 0.000 1.133 123 L CA 0.369 55.110 54.840 -0.165 0.000 0.880 123 L CB 0.042 42.026 42.059 -0.125 0.000 1.033 123 L HN -0.043 nan 8.230 nan 0.000 0.450 124 Y N -1.222 119.050 120.300 -0.046 0.000 2.517 124 Y HA 0.239 4.848 4.550 0.099 0.000 0.346 124 Y C -1.714 174.070 175.900 -0.193 0.000 1.113 124 Y CA -2.105 55.883 58.100 -0.186 0.000 1.295 124 Y CB 0.336 38.528 38.460 -0.448 0.000 1.094 124 Y HN -0.140 nan 8.280 nan 0.000 0.608 125 P HA -0.197 nan 4.420 nan 0.000 0.219 125 P C 0.449 177.726 177.300 -0.037 0.000 1.146 125 P CA 1.776 64.861 63.100 -0.024 0.000 0.808 125 P CB 0.358 32.039 31.700 -0.031 0.000 0.779 126 N N -0.087 118.580 118.700 -0.055 0.000 2.309 126 N HA -0.035 4.764 4.740 0.098 0.000 0.182 126 N C 1.563 177.017 175.510 -0.093 0.000 1.018 126 N CA 1.511 54.525 53.050 -0.060 0.000 0.876 126 N CB -1.381 37.074 38.487 -0.052 0.000 0.972 126 N HN 0.257 nan 8.380 nan 0.000 0.434 127 G N -1.502 107.186 108.800 -0.186 0.000 2.141 127 G HA2 -0.232 3.787 3.960 0.098 0.000 0.242 127 G HA3 -0.232 3.787 3.960 0.098 0.000 0.242 127 G C -0.457 174.236 174.900 -0.344 0.000 0.982 127 G CA 0.266 45.230 45.100 -0.226 0.000 0.662 127 G HN 0.325 nan 8.290 nan 0.000 0.527 128 V N 1.267 120.930 119.914 -0.419 0.000 2.378 128 V HA 0.702 4.881 4.120 0.098 0.000 0.288 128 V C 0.030 175.829 176.094 -0.491 0.000 1.016 128 V CA -0.902 61.230 62.300 -0.280 0.000 0.840 128 V CB 0.912 32.678 31.823 -0.094 0.000 0.994 128 V HN 0.227 nan 8.190 nan 0.000 0.431 129 F N 5.694 125.554 119.950 -0.151 0.000 2.399 129 F HA 0.560 5.146 4.527 0.097 0.000 0.328 129 F C -1.670 174.002 175.800 -0.213 0.000 1.084 129 F CA -2.791 54.980 58.000 -0.382 0.000 1.053 129 F CB 0.627 39.392 39.000 -0.391 0.000 1.209 129 F HN 0.303 nan 8.300 nan 0.000 0.502 130 P HA -0.006 nan 4.420 nan 0.000 0.262 130 P C -0.849 176.461 177.300 0.016 0.000 1.182 130 P CA 0.042 63.149 63.100 0.011 0.000 0.761 130 P CB 0.604 32.330 31.700 0.044 0.000 0.795 131 K N 1.626 122.029 120.400 0.005 0.000 2.138 131 K HA 0.437 4.816 4.320 0.098 0.000 0.251 131 K C 1.180 177.748 176.600 -0.053 0.000 1.015 131 K CA -0.445 55.829 56.287 -0.022 0.000 0.917 131 K CB 0.426 32.902 32.500 -0.040 0.000 1.021 131 K HN 0.540 nan 8.250 nan 0.000 0.485 132 G N -0.102 108.642 108.800 -0.094 0.000 2.568 132 G HA2 0.046 4.065 3.960 0.098 0.000 0.293 132 G HA3 0.046 4.065 3.960 0.098 0.000 0.293 132 G C -0.913 173.897 174.900 -0.149 0.000 1.347 132 G CA -0.471 44.552 45.100 -0.128 0.000 1.039 132 G HN 0.595 nan 8.290 nan 0.000 0.523 133 Q N 0.313 120.006 119.800 -0.179 0.000 2.257 133 Q HA 0.011 4.410 4.340 0.098 0.000 0.273 133 Q C -0.365 175.517 176.000 -0.196 0.000 1.153 133 Q CA 0.426 56.124 55.803 -0.176 0.000 0.922 133 Q CB 0.018 28.639 28.738 -0.193 0.000 1.242 133 Q HN 0.407 nan 8.270 nan 0.000 0.409 134 E N 3.619 123.714 120.200 -0.176 0.000 2.180 134 E HA 0.149 4.558 4.350 0.098 0.000 0.283 134 E C -0.922 175.553 176.600 -0.209 0.000 1.061 134 E CA -0.327 55.951 56.400 -0.204 0.000 0.861 134 E CB 0.763 30.361 29.700 -0.171 0.000 1.056 134 E HN 0.590 nan 8.360 nan 0.000 0.407 135 C N 2.819 121.959 119.300 -0.267 0.000 2.454 135 C HA 0.287 4.806 4.460 0.098 0.000 0.336 135 C C 0.370 175.163 174.990 -0.329 0.000 1.189 135 C CA -0.757 58.104 59.018 -0.261 0.000 1.877 135 C CB 1.120 28.706 27.740 -0.256 0.000 2.348 135 C HN 0.747 nan 8.230 nan 0.000 0.508 136 E N 0.962 121.016 120.200 -0.243 0.000 2.259 136 E HA 0.258 4.667 4.350 0.098 0.000 0.281 136 E C -1.076 175.400 176.600 -0.207 0.000 1.027 136 E CA -0.296 55.972 56.400 -0.221 0.000 0.838 136 E CB 0.498 30.126 29.700 -0.121 0.000 1.066 136 E HN 0.582 nan 8.360 nan 0.000 0.401 137 Y N 4.695 124.905 120.300 -0.149 0.000 2.903 137 Y HA -0.033 4.573 4.550 0.093 0.000 0.338 137 Y C -1.562 174.287 175.900 -0.085 0.000 1.265 137 Y CA -0.891 57.133 58.100 -0.127 0.000 1.532 137 Y CB -0.055 38.316 38.460 -0.150 0.000 1.293 137 Y HN 0.449 nan 8.280 nan 0.000 0.609 138 P HA 0.128 nan 4.420 nan 0.000 0.278 138 P C -2.605 174.735 177.300 0.067 0.000 1.238 138 P CA -1.619 61.511 63.100 0.051 0.000 0.794 138 P CB 0.827 32.542 31.700 0.024 0.000 0.955 139 P HA 0.052 nan 4.420 nan 0.000 0.271 139 P C 0.282 177.610 177.300 0.045 0.000 1.218 139 P CA 0.158 63.296 63.100 0.063 0.000 0.780 139 P CB 0.258 31.991 31.700 0.055 0.000 0.901 140 T N -0.650 113.932 114.554 0.047 0.000 2.726 140 T HA 0.096 4.505 4.350 0.098 0.000 0.294 140 T C 0.698 175.410 174.700 0.021 0.000 1.013 140 T CA -0.685 61.432 62.100 0.029 0.000 0.996 140 T CB -0.078 68.806 68.868 0.027 0.000 1.016 140 T HN 0.545 nan 8.240 nan 0.000 0.529 141 Q N 1.376 121.184 119.800 0.014 0.000 2.815 141 Q HA 0.235 4.634 4.340 0.098 0.000 0.235 141 Q C -0.395 175.610 176.000 0.009 0.000 1.354 141 Q CA -0.217 55.591 55.803 0.010 0.000 0.953 141 Q CB -0.543 28.199 28.738 0.006 0.000 1.613 141 Q HN 0.909 nan 8.270 nan 0.000 0.572 142 D N 0.818 121.224 120.400 0.011 0.000 3.042 142 D HA 0.001 4.700 4.640 0.098 0.000 0.512 142 D C 0.199 176.505 176.300 0.010 0.000 0.886 142 D CA 0.197 54.201 54.000 0.008 0.000 1.043 142 D CB -0.786 40.017 40.800 0.005 0.000 1.677 142 D HN 0.691 nan 8.370 nan 0.000 0.301 143 G N 1.991 110.800 108.800 0.016 0.000 2.905 143 G HA2 -0.085 3.934 3.960 0.098 0.000 0.245 143 G HA3 -0.085 3.934 3.960 0.098 0.000 0.245 143 G C -0.159 174.757 174.900 0.027 0.000 1.004 143 G CA 0.380 45.492 45.100 0.019 0.000 1.089 143 G HN 0.823 nan 8.290 nan 0.000 0.456 144 R N -0.237 120.290 120.500 0.045 0.000 3.121 144 R HA 0.925 5.324 4.340 0.098 0.000 0.242 144 R C 0.345 176.707 176.300 0.103 0.000 1.402 144 R CA -0.222 55.919 56.100 0.068 0.000 1.042 144 R CB 0.893 31.244 30.300 0.085 0.000 1.410 144 R HN 0.964 nan 8.270 nan 0.000 0.494 145 T N -4.409 110.251 114.554 0.178 0.000 2.864 145 T HA 0.749 5.158 4.350 0.098 0.000 0.289 145 T C 0.029 174.932 174.700 0.340 0.000 1.082 145 T CA -0.351 61.882 62.100 0.221 0.000 1.009 145 T CB 1.978 70.989 68.868 0.239 0.000 1.234 145 T HN 0.718 nan 8.240 nan 0.000 0.526 146 A N -0.559 122.366 122.820 0.176 0.000 2.295 146 A HA 0.743 5.122 4.320 0.098 0.000 0.193 146 A C 2.128 179.516 177.584 -0.327 0.000 1.512 146 A CA 0.852 52.823 52.037 -0.110 0.000 1.103 146 A CB -0.800 18.191 19.000 -0.015 0.000 1.331 146 A HN 1.348 nan 8.150 nan 0.000 0.501 147 A N 0.790 123.575 122.820 -0.059 0.000 1.997 147 A HA -0.222 4.157 4.320 0.098 0.000 0.221 147 A C 2.012 179.573 177.584 -0.039 0.000 1.172 147 A CA 1.832 53.843 52.037 -0.043 0.000 0.645 147 A CB -1.338 17.685 19.000 0.039 0.000 0.813 147 A HN 1.133 nan 8.150 nan 0.000 0.454 148 W N 0.387 121.699 121.300 0.020 0.000 2.325 148 W HA -0.242 4.422 4.660 0.006 0.000 0.299 148 W C 1.702 178.234 176.519 0.022 0.000 1.215 148 W CA 1.204 58.558 57.345 0.016 0.000 1.244 148 W CB -0.977 28.489 29.460 0.010 0.000 1.140 148 W HN 0.351 nan 8.180 nan 0.000 0.523 149 R N 0.492 120.575 120.500 -0.696 0.000 2.115 149 R HA -0.047 4.352 4.340 0.098 0.000 0.226 149 R C 2.264 178.430 176.300 -0.223 0.000 1.100 149 R CA 1.880 57.627 56.100 -0.590 0.000 0.980 149 R CB -1.002 28.759 30.300 -0.897 0.000 0.875 149 R HN 0.081 nan 8.270 nan 0.000 0.445 150 T N 0.216 114.660 114.554 -0.183 0.000 2.869 150 T HA -0.113 4.296 4.350 0.098 0.000 0.270 150 T C 1.384 176.061 174.700 -0.039 0.000 1.082 150 T CA 1.799 63.842 62.100 -0.095 0.000 1.123 150 T CB -0.048 68.773 68.868 -0.077 0.000 0.856 150 T HN 0.352 nan 8.240 nan 0.000 0.499 151 T N -0.053 114.497 114.554 -0.006 0.000 2.989 151 T HA 0.167 4.576 4.350 0.098 0.000 0.250 151 T C 0.883 175.617 174.700 0.056 0.000 0.981 151 T CA -0.075 62.043 62.100 0.030 0.000 0.980 151 T CB 0.089 68.986 68.868 0.048 0.000 1.133 151 T HN 0.295 nan 8.240 nan 0.000 0.489 152 S N 2.749 118.504 115.700 0.091 0.000 4.080 152 S HA -0.173 4.356 4.470 0.098 0.000 0.487 152 S C 1.436 176.092 174.600 0.094 0.000 0.925 152 S CA 0.090 58.373 58.200 0.139 0.000 1.594 152 S CB -0.075 63.242 63.200 0.196 0.000 0.960 152 S HN 0.365 nan 8.310 nan 0.000 0.565 153 E N 4.110 124.360 120.200 0.083 0.000 2.147 153 E HA -0.253 4.156 4.350 0.098 0.000 0.199 153 E C 1.808 178.448 176.600 0.067 0.000 1.005 153 E CA 2.465 58.903 56.400 0.064 0.000 0.810 153 E CB -0.149 29.585 29.700 0.055 0.000 0.736 153 E HN 0.997 nan 8.360 nan 0.000 0.460 154 E N -0.415 119.833 120.200 0.081 0.000 2.047 154 E HA -0.174 4.235 4.350 0.098 0.000 0.191 154 E C 1.925 178.575 176.600 0.083 0.000 0.987 154 E CA 0.895 57.342 56.400 0.079 0.000 0.799 154 E CB -0.239 29.514 29.700 0.089 0.000 0.752 154 E HN -0.026 nan 8.360 nan 0.000 0.449 155 K N 1.254 121.711 120.400 0.094 0.000 2.057 155 K HA -0.112 4.267 4.320 0.098 0.000 0.206 155 K C 2.096 178.737 176.600 0.070 0.000 1.050 155 K CA 1.434 57.766 56.287 0.076 0.000 0.935 155 K CB -0.328 32.196 32.500 0.041 0.000 0.715 155 K HN 0.123 nan 8.250 nan 0.000 0.439 156 K N 0.906 121.342 120.400 0.060 0.000 2.152 156 K HA -0.126 4.252 4.320 0.098 0.000 0.206 156 K C 1.937 178.580 176.600 0.072 0.000 1.048 156 K CA 1.317 57.640 56.287 0.059 0.000 0.933 156 K CB -0.075 32.453 32.500 0.047 0.000 0.721 156 K HN 0.129 nan 8.250 nan 0.000 0.447 157 A N 0.827 123.687 122.820 0.067 0.000 1.872 157 A HA -0.078 4.300 4.320 0.098 0.000 0.214 157 A C 2.069 179.697 177.584 0.074 0.000 1.187 157 A CA 1.165 53.239 52.037 0.063 0.000 0.614 157 A CB -0.574 18.459 19.000 0.054 0.000 0.826 157 A HN 0.304 nan 8.150 nan 0.000 0.442 158 L N -0.400 120.873 121.223 0.083 0.000 2.042 158 L HA -0.227 4.172 4.340 0.098 0.000 0.210 158 L C 2.503 179.461 176.870 0.146 0.000 1.076 158 L CA 1.823 56.722 54.840 0.097 0.000 0.749 158 L CB -0.561 41.559 42.059 0.102 0.000 0.893 158 L HN 0.515 nan 8.230 nan 0.000 0.432 159 D N -0.436 120.071 120.400 0.179 0.000 2.078 159 D HA -0.218 4.481 4.640 0.098 0.000 0.193 159 D C 2.082 178.544 176.300 0.270 0.000 0.990 159 D CA 1.155 55.336 54.000 0.303 0.000 0.827 159 D CB 0.082 41.007 40.800 0.208 0.000 0.975 159 D HN 0.215 nan 8.370 nan 0.000 0.451 160 Q N 0.196 120.092 119.800 0.160 0.000 2.376 160 Q HA -0.124 4.275 4.340 0.098 0.000 0.211 160 Q C 1.892 177.930 176.000 0.064 0.000 0.986 160 Q CA 0.902 56.773 55.803 0.113 0.000 0.886 160 Q CB -0.266 28.518 28.738 0.078 0.000 0.927 160 Q HN 0.357 nan 8.270 nan 0.000 0.457 161 A N -0.386 122.464 122.820 0.050 0.000 1.898 161 A HA -0.056 4.323 4.320 0.098 0.000 0.216 161 A C 1.953 179.486 177.584 -0.084 0.000 1.181 161 A CA 1.435 53.471 52.037 -0.003 0.000 0.620 161 A CB -0.042 18.964 19.000 0.009 0.000 0.819 161 A HN 0.249 nan 8.150 nan 0.000 0.442 162 S N -0.400 115.194 115.700 -0.177 0.000 2.583 162 S HA 0.159 4.688 4.470 0.098 0.000 0.239 162 S C 1.176 175.410 174.600 -0.609 0.000 0.966 162 S CA 0.238 58.141 58.200 -0.495 0.000 0.973 162 S CB 0.319 62.997 63.200 -0.870 0.000 0.794 162 S HN 0.566 nan 8.310 nan 0.000 0.463 163 E N 2.843 122.941 120.200 -0.170 0.000 2.097 163 E HA -0.227 4.182 4.350 0.098 0.000 0.196 163 E C 1.564 178.176 176.600 0.019 0.000 1.000 163 E CA 1.693 58.121 56.400 0.047 0.000 0.804 163 E CB -0.122 29.635 29.700 0.095 0.000 0.740 163 E HN 0.619 nan 8.360 nan 0.000 0.454 164 E N -0.303 119.866 120.200 -0.051 0.000 2.077 164 E HA -0.166 4.243 4.350 0.098 0.000 0.193 164 E C 2.239 178.818 176.600 -0.035 0.000 0.989 164 E CA 1.423 57.812 56.400 -0.018 0.000 0.800 164 E CB -0.195 29.485 29.700 -0.034 0.000 0.746 164 E HN 0.370 nan 8.360 nan 0.000 0.452 165 I N -0.034 120.433 120.570 -0.171 0.000 2.090 165 I HA -0.279 3.950 4.170 0.098 0.000 0.236 165 I C 2.188 178.397 176.117 0.154 0.000 1.064 165 I CA 1.409 62.615 61.300 -0.156 0.000 1.324 165 I CB -0.614 37.148 38.000 -0.397 0.000 1.044 165 I HN 0.290 nan 8.210 nan 0.000 0.399 166 W N 1.007 122.430 121.300 0.205 0.000 2.290 166 W HA -0.333 4.384 4.660 0.095 0.000 0.318 166 W C 2.531 179.160 176.519 0.183 0.000 1.248 166 W CA 0.976 58.452 57.345 0.217 0.000 1.263 166 W CB -0.785 28.737 29.460 0.104 0.000 1.147 166 W HN 0.247 nan 8.180 nan 0.000 0.494 167 N N 0.469 119.387 118.700 0.363 0.000 2.166 167 N HA -0.183 4.616 4.740 0.098 0.000 0.186 167 N C 1.171 176.785 175.510 0.174 0.000 1.019 167 N CA 1.933 55.145 53.050 0.270 0.000 0.856 167 N CB -0.430 38.199 38.487 0.236 0.000 0.993 167 N HN -0.024 nan 8.380 nan 0.000 0.426 168 D N -0.662 119.789 120.400 0.085 0.000 2.117 168 D HA -0.106 4.593 4.640 0.098 0.000 0.198 168 D C 1.600 177.834 176.300 -0.110 0.000 0.982 168 D CA 0.774 54.719 54.000 -0.091 0.000 0.828 168 D CB -0.378 40.319 40.800 -0.171 0.000 0.967 168 D HN 0.329 nan 8.370 nan 0.000 0.464 169 F N 1.257 121.227 119.950 0.033 0.000 2.161 169 F HA -0.119 4.468 4.527 0.099 0.000 0.300 169 F C 2.567 178.348 175.800 -0.032 0.000 1.089 169 F CA 1.039 59.055 58.000 0.027 0.000 1.282 169 F CB 0.006 39.069 39.000 0.106 0.000 1.010 169 F HN -0.159 nan 8.300 nan 0.000 0.485 170 R N -0.127 120.468 120.500 0.160 0.000 2.092 170 R HA -0.173 4.226 4.340 0.098 0.000 0.231 170 R C 2.107 178.327 176.300 -0.134 0.000 1.119 170 R CA 1.463 57.591 56.100 0.046 0.000 0.970 170 R CB -0.438 29.926 30.300 0.107 0.000 0.864 170 R HN 0.354 nan 8.270 nan 0.000 0.440 171 E N 0.603 120.553 120.200 -0.416 0.000 2.208 171 E HA -0.127 4.282 4.350 0.098 0.000 0.193 171 E C 1.742 178.107 176.600 -0.392 0.000 0.988 171 E CA 0.919 56.790 56.400 -0.883 0.000 0.828 171 E CB 0.074 28.806 29.700 -1.613 0.000 0.763 171 E HN 0.366 nan 8.360 nan 0.000 0.478 172 A N 1.027 123.717 122.820 -0.215 0.000 1.930 172 A HA 0.072 4.451 4.320 0.098 0.000 0.215 172 A C 2.327 179.922 177.584 0.018 0.000 1.176 172 A CA 1.288 53.275 52.037 -0.083 0.000 0.632 172 A CB -0.467 18.510 19.000 -0.039 0.000 0.819 172 A HN 0.379 nan 8.150 nan 0.000 0.445 173 A N -0.146 122.687 122.820 0.021 0.000 1.873 173 A HA -0.105 4.274 4.320 0.098 0.000 0.215 173 A C 1.947 179.580 177.584 0.082 0.000 1.186 173 A CA 1.994 54.065 52.037 0.057 0.000 0.616 173 A CB -0.488 18.526 19.000 0.023 0.000 0.823 173 A HN 0.461 nan 8.150 nan 0.000 0.442 174 E N 0.401 120.619 120.200 0.028 0.000 2.160 174 E HA -0.087 4.322 4.350 0.098 0.000 0.195 174 E C 1.911 178.576 176.600 0.108 0.000 0.991 174 E CA 1.442 57.881 56.400 0.066 0.000 0.810 174 E CB -0.424 29.301 29.700 0.041 0.000 0.742 174 E HN 0.487 nan 8.360 nan 0.000 0.466 175 A N 0.138 123.009 122.820 0.083 0.000 1.873 175 A HA -0.209 4.170 4.320 0.098 0.000 0.215 175 A C 2.293 180.003 177.584 0.211 0.000 1.186 175 A CA 1.682 53.788 52.037 0.114 0.000 0.616 175 A CB -0.950 18.088 19.000 0.063 0.000 0.823 175 A HN 0.475 nan 8.150 nan 0.000 0.442 176 H N -0.055 119.107 119.070 0.152 0.000 2.353 176 H HA -0.039 4.576 4.556 0.099 0.000 0.300 176 H C 2.311 177.794 175.328 0.259 0.000 1.090 176 H CA 1.819 58.009 56.048 0.235 0.000 1.327 176 H CB -0.070 29.708 29.762 0.027 0.000 1.383 176 H HN 0.443 nan 8.280 nan 0.000 0.508 177 R N 0.142 120.827 120.500 0.307 0.000 2.073 177 R HA -0.120 4.278 4.340 0.098 0.000 0.234 177 R C 2.595 178.998 176.300 0.172 0.000 1.134 177 R CA 1.640 57.864 56.100 0.207 0.000 0.952 177 R CB -0.053 30.315 30.300 0.113 0.000 0.850 177 R HN 0.515 nan 8.270 nan 0.000 0.433 178 Q N -0.300 119.597 119.800 0.161 0.000 2.230 178 Q HA -0.055 4.344 4.340 0.098 0.000 0.202 178 Q C 2.075 178.168 176.000 0.156 0.000 0.963 178 Q CA 0.856 56.742 55.803 0.137 0.000 0.866 178 Q CB 0.296 29.104 28.738 0.116 0.000 0.931 178 Q HN 0.161 nan 8.270 nan 0.000 0.452 179 V N 1.739 121.758 119.914 0.175 0.000 2.346 179 V HA -0.240 3.939 4.120 0.098 0.000 0.244 179 V C 2.437 178.612 176.094 0.135 0.000 1.037 179 V CA 2.007 64.395 62.300 0.148 0.000 1.029 179 V CB -0.560 31.295 31.823 0.053 0.000 0.663 179 V HN 0.425 nan 8.190 nan 0.000 0.454 180 R N 0.875 121.500 120.500 0.207 0.000 2.096 180 R HA -0.183 4.216 4.340 0.098 0.000 0.235 180 R C 2.236 178.552 176.300 0.027 0.000 1.127 180 R CA 1.648 57.866 56.100 0.197 0.000 0.968 180 R CB -0.613 29.923 30.300 0.393 0.000 0.861 180 R HN 0.318 nan 8.270 nan 0.000 0.440 181 K N 0.827 121.269 120.400 0.070 0.000 2.097 181 K HA -0.224 4.155 4.320 0.098 0.000 0.206 181 K C 1.841 178.479 176.600 0.064 0.000 1.049 181 K CA 1.471 57.781 56.287 0.038 0.000 0.933 181 K CB -0.485 32.062 32.500 0.077 0.000 0.717 181 K HN 0.361 nan 8.250 nan 0.000 0.442 182 Y N 1.394 121.688 120.300 -0.010 0.000 2.263 182 Y HA -0.128 4.480 4.550 0.098 0.000 0.292 182 Y C 2.031 177.818 175.900 -0.188 0.000 1.130 182 Y CA 1.128 59.252 58.100 0.038 0.000 1.179 182 Y CB -0.336 38.214 38.460 0.150 0.000 0.998 182 Y HN -0.156 nan 8.280 nan 0.000 0.532 183 V N 0.827 120.484 119.914 -0.429 0.000 2.295 183 V HA -0.373 3.806 4.120 0.098 0.000 0.246 183 V C 2.438 177.944 176.094 -0.981 0.000 1.049 183 V CA 2.390 64.056 62.300 -1.057 0.000 1.024 183 V CB -0.753 30.777 31.823 -0.488 0.000 0.648 183 V HN 0.437 nan 8.190 nan 0.000 0.447 184 M N 0.274 119.610 119.600 -0.441 0.000 2.267 184 M HA -0.167 4.372 4.480 0.098 0.000 0.263 184 M C 2.389 178.540 176.300 -0.248 0.000 1.063 184 M CA 1.960 57.093 55.300 -0.279 0.000 1.090 184 M CB -0.607 31.869 32.600 -0.206 0.000 1.392 184 M HN 0.489 nan 8.290 nan 0.000 0.422 185 S N 0.566 116.089 115.700 -0.295 0.000 2.428 185 S HA -0.108 4.421 4.470 0.098 0.000 0.230 185 S C 1.431 176.007 174.600 -0.040 0.000 1.014 185 S CA 0.931 59.061 58.200 -0.116 0.000 0.957 185 S CB -0.117 63.089 63.200 0.009 0.000 0.784 185 S HN 0.776 nan 8.310 nan 0.000 0.499 186 W N -0.362 120.891 121.300 -0.078 0.000 2.413 186 W HA 0.457 5.176 4.660 0.099 0.000 0.288 186 W C 0.188 176.704 176.519 -0.004 0.000 0.958 186 W CA -0.747 56.562 57.345 -0.061 0.000 1.333 186 W CB -0.437 28.934 29.460 -0.148 0.000 1.002 186 W HN 0.076 nan 8.180 nan 0.000 0.562 187 I N 4.396 124.813 120.570 -0.255 0.000 2.662 187 I HA 0.001 4.230 4.170 0.098 0.000 0.285 187 I C -0.232 176.044 176.117 0.265 0.000 1.161 187 I CA 1.195 62.505 61.300 0.017 0.000 1.415 187 I CB 0.399 38.293 38.000 -0.177 0.000 1.385 187 I HN -0.200 nan 8.210 nan 0.000 0.552 188 K N 8.424 128.959 120.400 0.226 0.000 2.512 188 K HA 0.536 4.915 4.320 0.098 0.000 0.263 188 K C -2.676 173.834 176.600 -0.150 0.000 0.966 188 K CA -1.644 54.605 56.287 -0.063 0.000 0.851 188 K CB 1.857 34.335 32.500 -0.037 0.000 1.395 188 K HN 0.281 nan 8.250 nan 0.000 0.440 189 P HA 0.118 nan 4.420 nan 0.000 0.271 189 P C 0.467 177.716 177.300 -0.086 0.000 1.216 189 P CA 0.508 63.486 63.100 -0.205 0.000 0.776 189 P CB 0.766 32.307 31.700 -0.265 0.000 0.881 190 G N 1.539 110.333 108.800 -0.010 0.000 2.316 190 G HA2 -0.170 3.849 3.960 0.098 0.000 0.203 190 G HA3 -0.170 3.849 3.960 0.098 0.000 0.203 190 G C 0.092 175.011 174.900 0.031 0.000 0.999 190 G CA -0.332 44.771 45.100 0.005 0.000 0.649 190 G HN 0.456 nan 8.290 nan 0.000 0.489 191 M N 2.669 122.302 119.600 0.054 0.000 2.274 191 M HA 0.478 5.017 4.480 0.098 0.000 0.344 191 M C 1.268 177.621 176.300 0.089 0.000 1.161 191 M CA 0.108 55.455 55.300 0.078 0.000 1.126 191 M CB 1.149 33.827 32.600 0.129 0.000 1.522 191 M HN 0.394 nan 8.290 nan 0.000 0.461 192 T N -0.676 113.927 114.554 0.082 0.000 2.788 192 T HA 0.192 4.601 4.350 0.098 0.000 0.287 192 T C 1.097 175.868 174.700 0.119 0.000 1.007 192 T CA -0.800 61.355 62.100 0.091 0.000 1.005 192 T CB 0.741 69.655 68.868 0.077 0.000 1.012 192 T HN 0.553 nan 8.240 nan 0.000 0.530 193 M N 0.525 120.207 119.600 0.137 0.000 2.175 193 M HA 0.132 4.671 4.480 0.098 0.000 0.264 193 M C 2.225 178.601 176.300 0.127 0.000 1.063 193 M CA 0.908 56.306 55.300 0.163 0.000 1.119 193 M CB -1.561 31.185 32.600 0.243 0.000 1.377 193 M HN 0.671 nan 8.290 nan 0.000 0.415 194 I N 0.025 120.658 120.570 0.106 0.000 2.127 194 I HA -0.321 3.908 4.170 0.098 0.000 0.241 194 I C 2.202 178.370 176.117 0.085 0.000 1.075 194 I CA 1.440 62.791 61.300 0.084 0.000 1.334 194 I CB -0.458 37.588 38.000 0.076 0.000 1.040 194 I HN 0.364 nan 8.210 nan 0.000 0.405 195 E N 0.822 121.069 120.200 0.077 0.000 2.085 195 E HA -0.234 4.175 4.350 0.098 0.000 0.194 195 E C 2.254 178.902 176.600 0.081 0.000 0.994 195 E CA 1.370 57.802 56.400 0.053 0.000 0.801 195 E CB -0.128 29.593 29.700 0.035 0.000 0.743 195 E HN 0.500 nan 8.360 nan 0.000 0.453 196 I N 0.430 121.093 120.570 0.156 0.000 2.226 196 I HA -0.310 3.919 4.170 0.098 0.000 0.245 196 I C 2.326 178.594 176.117 0.253 0.000 1.100 196 I CA 0.712 62.182 61.300 0.283 0.000 1.374 196 I CB -0.167 37.994 38.000 0.268 0.000 1.057 196 I HN 0.269 nan 8.210 nan 0.000 0.413 197 C N 0.428 119.824 119.300 0.159 0.000 2.457 197 C HA -0.103 4.416 4.460 0.098 0.000 0.278 197 C C 2.624 177.700 174.990 0.144 0.000 1.309 197 C CA 0.649 59.748 59.018 0.134 0.000 1.735 197 C CB -0.953 26.839 27.740 0.086 0.000 1.992 197 C HN 0.476 nan 8.230 nan 0.000 0.493 198 E N 0.546 120.819 120.200 0.123 0.000 2.152 198 E HA -0.189 4.220 4.350 0.098 0.000 0.192 198 E C 2.178 178.826 176.600 0.079 0.000 0.983 198 E CA 0.744 57.209 56.400 0.107 0.000 0.818 198 E CB -0.108 29.640 29.700 0.080 0.000 0.758 198 E HN 0.575 nan 8.360 nan 0.000 0.467 199 K N 1.064 121.498 120.400 0.058 0.000 2.062 199 K HA -0.086 4.293 4.320 0.098 0.000 0.205 199 K C 2.230 178.929 176.600 0.165 0.000 1.051 199 K CA 0.531 56.819 56.287 0.001 0.000 0.941 199 K CB 0.010 32.329 32.500 -0.302 0.000 0.719 199 K HN 0.108 nan 8.250 nan 0.000 0.440 200 L N 1.069 122.443 121.223 0.252 0.000 2.056 200 L HA -0.143 4.256 4.340 0.098 0.000 0.207 200 L C 1.740 178.650 176.870 0.066 0.000 1.078 200 L CA 1.578 56.535 54.840 0.195 0.000 0.749 200 L CB -0.095 41.996 42.059 0.054 0.000 0.901 200 L HN 0.219 nan 8.230 nan 0.000 0.433 201 E N -0.249 120.004 120.200 0.088 0.000 2.204 201 E HA -0.201 4.208 4.350 0.098 0.000 0.194 201 E C 1.571 178.199 176.600 0.047 0.000 0.989 201 E CA 1.037 57.489 56.400 0.087 0.000 0.824 201 E CB 0.058 29.865 29.700 0.177 0.000 0.756 201 E HN 0.542 nan 8.360 nan 0.000 0.477 202 D N 0.009 120.443 120.400 0.057 0.000 2.117 202 D HA -0.139 4.560 4.640 0.098 0.000 0.198 202 D C 1.935 178.249 176.300 0.024 0.000 0.982 202 D CA 0.689 54.707 54.000 0.029 0.000 0.828 202 D CB -0.470 40.348 40.800 0.030 0.000 0.967 202 D HN 0.180 nan 8.370 nan 0.000 0.464 203 C N -0.066 119.271 119.300 0.061 0.000 2.476 203 C HA -0.069 4.450 4.460 0.098 0.000 0.278 203 C C 2.986 177.985 174.990 0.014 0.000 1.274 203 C CA 1.428 60.465 59.018 0.033 0.000 1.713 203 C CB -0.953 26.855 27.740 0.114 0.000 2.039 203 C HN 0.272 nan 8.230 nan 0.000 0.484 204 S N 0.038 115.749 115.700 0.018 0.000 2.365 204 S HA -0.213 4.316 4.470 0.098 0.000 0.225 204 S C 2.121 176.724 174.600 0.005 0.000 1.039 204 S CA 1.706 59.919 58.200 0.021 0.000 1.033 204 S CB -0.476 62.737 63.200 0.021 0.000 0.887 204 S HN 0.733 nan 8.310 nan 0.000 0.447 205 R N 0.451 120.941 120.500 -0.017 0.000 2.120 205 R HA -0.014 4.385 4.340 0.098 0.000 0.234 205 R C 2.582 178.858 176.300 -0.040 0.000 1.123 205 R CA 1.391 57.462 56.100 -0.048 0.000 0.975 205 R CB -0.176 30.083 30.300 -0.068 0.000 0.866 205 R HN 0.425 nan 8.270 nan 0.000 0.446 206 K N 0.458 120.842 120.400 -0.027 0.000 2.044 206 K HA 0.009 4.388 4.320 0.098 0.000 0.204 206 K C 2.106 178.697 176.600 -0.015 0.000 1.049 206 K CA 0.841 57.113 56.287 -0.025 0.000 0.945 206 K CB -0.016 32.467 32.500 -0.028 0.000 0.724 206 K HN 0.122 nan 8.250 nan 0.000 0.440 207 L N 0.654 121.873 121.223 -0.006 0.000 2.191 207 L HA -0.155 4.244 4.340 0.098 0.000 0.212 207 L C 2.264 179.139 176.870 0.007 0.000 1.103 207 L CA 0.741 55.589 54.840 0.013 0.000 0.769 207 L CB -0.279 41.799 42.059 0.032 0.000 0.908 207 L HN 0.174 nan 8.230 nan 0.000 0.438 208 I N -0.023 120.537 120.570 -0.017 0.000 3.578 208 I HA -0.063 4.165 4.170 0.098 0.000 0.295 208 I C 1.094 177.171 176.117 -0.067 0.000 1.280 208 I CA 0.364 61.630 61.300 -0.057 0.000 1.347 208 I CB -0.263 37.688 38.000 -0.082 0.000 1.051 208 I HN 0.105 nan 8.210 nan 0.000 0.460 209 K N 2.254 122.630 120.400 -0.040 0.000 3.653 209 K HA -0.257 4.122 4.320 0.098 0.000 0.275 209 K C 0.146 176.712 176.600 -0.058 0.000 0.962 209 K CA 0.514 56.780 56.287 -0.035 0.000 0.773 209 K CB -1.159 31.332 32.500 -0.014 0.000 1.463 209 K HN 0.552 nan 8.250 nan 0.000 0.450 210 E N 1.256 121.414 120.200 -0.070 0.000 2.652 210 E HA -0.154 4.255 4.350 0.098 0.000 0.255 210 E C -0.328 176.234 176.600 -0.062 0.000 0.952 210 E CA 0.543 56.893 56.400 -0.084 0.000 0.947 210 E CB 0.277 29.924 29.700 -0.089 0.000 0.912 210 E HN 0.450 nan 8.360 nan 0.000 0.489 211 N N 4.084 122.751 118.700 -0.056 0.000 2.752 211 N HA 0.192 4.991 4.740 0.098 0.000 0.260 211 N C 0.214 175.715 175.510 -0.015 0.000 1.562 211 N CA 0.186 53.216 53.050 -0.033 0.000 0.788 211 N CB 0.278 38.752 38.487 -0.021 0.000 1.192 211 N HN 0.787 nan 8.380 nan 0.000 0.503 212 G N 1.690 110.472 108.800 -0.029 0.000 2.622 212 G HA2 -0.342 3.677 3.960 0.098 0.000 0.307 212 G HA3 -0.342 3.677 3.960 0.098 0.000 0.307 212 G C 0.564 175.490 174.900 0.044 0.000 1.226 212 G CA 0.458 45.542 45.100 -0.027 0.000 0.997 212 G HN 0.373 nan 8.290 nan 0.000 0.551 213 L N 1.162 122.420 121.223 0.059 0.000 2.558 213 L HA 0.178 4.577 4.340 0.098 0.000 0.225 213 L C 2.442 179.509 176.870 0.328 0.000 1.128 213 L CA 0.835 55.775 54.840 0.165 0.000 0.868 213 L CB -0.363 41.688 42.059 -0.014 0.000 1.006 213 L HN 0.530 nan 8.230 nan 0.000 0.454 214 N N 0.224 119.040 118.700 0.193 0.000 2.300 214 N HA 0.080 4.879 4.740 0.098 0.000 0.179 214 N C 0.461 176.055 175.510 0.140 0.000 1.016 214 N CA 0.590 53.752 53.050 0.186 0.000 0.876 214 N CB 0.259 38.792 38.487 0.078 0.000 0.979 214 N HN 0.238 nan 8.380 nan 0.000 0.432 215 A N -0.314 122.509 122.820 0.005 0.000 2.540 215 A HA 0.737 5.116 4.320 0.098 0.000 0.297 215 A C -0.345 177.029 177.584 -0.350 0.000 1.056 215 A CA -0.193 51.668 52.037 -0.293 0.000 0.700 215 A CB 1.317 20.213 19.000 -0.173 0.000 1.280 215 A HN 0.223 nan 8.150 nan 0.000 0.398 216 G N -0.108 108.300 108.800 -0.653 0.000 2.360 216 G HA2 0.479 4.498 3.960 0.098 0.000 0.276 216 G HA3 0.479 4.498 3.960 0.098 0.000 0.276 216 G C -1.475 173.331 174.900 -0.157 0.000 1.256 216 G CA -0.713 44.220 45.100 -0.278 0.000 0.890 216 G HN 1.057 nan 8.290 nan 0.000 0.486 217 L N 1.385 122.606 121.223 -0.002 0.000 2.313 217 L HA 0.493 4.892 4.340 0.098 0.000 0.282 217 L C 1.735 178.778 176.870 0.289 0.000 1.092 217 L CA -0.060 54.836 54.840 0.093 0.000 0.831 217 L CB 1.280 43.339 42.059 0.000 0.000 1.159 217 L HN 0.790 nan 8.230 nan 0.000 0.442 218 A N 4.944 127.893 122.820 0.215 0.000 2.014 218 A HA 0.136 4.515 4.320 0.098 0.000 0.218 218 A C 0.500 178.317 177.584 0.388 0.000 1.163 218 A CA 0.961 53.176 52.037 0.297 0.000 0.652 218 A CB -0.139 19.005 19.000 0.240 0.000 0.808 218 A HN 0.730 nan 8.150 nan 0.000 0.449 219 F N -5.427 114.739 119.950 0.360 0.000 2.770 219 F HA 0.638 5.224 4.527 0.098 0.000 0.313 219 F C -3.483 172.390 175.800 0.121 0.000 1.154 219 F CA -2.923 55.193 58.000 0.193 0.000 0.923 219 F CB 0.239 39.258 39.000 0.033 0.000 1.301 219 F HN -0.306 nan 8.300 nan 0.000 0.449 220 P HA 0.116 nan 4.420 nan 0.000 0.268 220 P C -0.470 176.797 177.300 -0.055 0.000 1.208 220 P CA -0.008 62.676 63.100 -0.694 0.000 0.777 220 P CB 0.525 31.502 31.700 -1.205 0.000 0.875 221 T N 2.298 116.841 114.554 -0.019 0.000 2.848 221 T HA 0.284 4.693 4.350 0.098 0.000 0.283 221 T C 0.910 175.677 174.700 0.112 0.000 0.919 221 T CA -0.122 62.067 62.100 0.149 0.000 1.071 221 T CB -0.586 68.359 68.868 0.129 0.000 0.912 221 T HN 0.488 nan 8.240 nan 0.000 0.570 222 G N 1.274 110.204 108.800 0.218 0.000 2.406 222 G HA2 0.357 4.376 3.960 0.098 0.000 0.251 222 G HA3 0.357 4.376 3.960 0.098 0.000 0.251 222 G C 0.662 175.625 174.900 0.105 0.000 1.271 222 G CA -0.725 44.480 45.100 0.176 0.000 0.859 222 G HN 0.961 nan 8.290 nan 0.000 0.540 223 C N 0.614 119.987 119.300 0.121 0.000 3.151 223 C HA 0.528 5.047 4.460 0.098 0.000 0.249 223 C C 0.604 175.748 174.990 0.256 0.000 2.249 223 C CA -1.263 57.834 59.018 0.133 0.000 1.517 223 C CB -1.301 26.522 27.740 0.138 0.000 2.989 223 C HN 0.561 nan 8.230 nan 0.000 0.476 224 S N 1.717 117.540 115.700 0.205 0.000 2.558 224 S HA 0.380 4.909 4.470 0.098 0.000 0.293 224 S C -0.143 174.440 174.600 -0.028 0.000 1.292 224 S CA 0.361 58.635 58.200 0.124 0.000 1.063 224 S CB 0.387 63.607 63.200 0.032 0.000 0.831 224 S HN 0.669 nan 8.310 nan 0.000 0.499 225 L N 3.394 124.542 121.223 -0.124 0.000 2.341 225 L HA 0.449 4.848 4.340 0.098 0.000 0.278 225 L C 0.762 177.560 176.870 -0.119 0.000 1.005 225 L CA -0.902 53.863 54.840 -0.125 0.000 0.818 225 L CB 0.923 42.901 42.059 -0.134 0.000 1.259 225 L HN 0.677 nan 8.230 nan 0.000 0.418 226 N N 2.458 121.105 118.700 -0.087 0.000 1.518 226 N HA -0.343 4.456 4.740 0.098 0.000 0.146 226 N C 0.990 176.460 175.510 -0.066 0.000 0.621 226 N CA 2.098 55.137 53.050 -0.019 0.000 1.108 226 N CB -0.938 37.568 38.487 0.033 0.000 1.310 226 N HN 0.950 nan 8.380 nan 0.000 0.457 227 N N 1.832 120.467 118.700 -0.107 0.000 2.453 227 N HA -0.058 4.741 4.740 0.098 0.000 0.183 227 N C 0.197 175.607 175.510 -0.166 0.000 1.041 227 N CA 0.951 53.915 53.050 -0.144 0.000 0.900 227 N CB -0.633 37.763 38.487 -0.152 0.000 0.961 227 N HN 0.475 nan 8.380 nan 0.000 0.443 228 c N 1.114 119.613 118.600 -0.167 0.000 2.394 228 c HA 0.614 5.243 4.570 0.098 0.000 0.362 228 c C 1.634 175.631 174.090 -0.156 0.000 1.268 228 c CA -0.572 55.644 56.329 -0.188 0.000 1.828 228 c CB 0.042 42.436 42.510 -0.192 0.000 2.442 228 c HN 0.520 nan 8.230 nan 0.000 0.549 229 A N 2.525 125.228 122.820 -0.195 0.000 2.169 229 A HA 0.678 5.057 4.320 0.098 0.000 0.210 229 A C 0.829 178.336 177.584 -0.129 0.000 1.168 229 A CA 0.843 52.789 52.037 -0.152 0.000 0.813 229 A CB 0.098 18.951 19.000 -0.244 0.000 0.861 229 A HN 1.216 nan 8.150 nan 0.000 0.481 230 A N -2.730 119.960 122.820 -0.217 0.000 2.586 230 A HA 0.573 4.952 4.320 0.098 0.000 0.291 230 A C 0.087 177.565 177.584 -0.177 0.000 1.062 230 A CA 0.094 52.014 52.037 -0.196 0.000 0.666 230 A CB -0.225 18.536 19.000 -0.398 0.000 1.281 230 A HN 0.707 nan 8.150 nan 0.000 0.421 231 H N -2.142 116.772 119.070 -0.260 0.000 2.992 231 H HA -0.227 4.388 4.556 0.098 0.000 0.266 231 H C -0.568 174.345 175.328 -0.692 0.000 1.200 231 H CA 1.382 57.044 56.048 -0.642 0.000 1.135 231 H CB -1.450 27.981 29.762 -0.553 0.000 1.282 231 H HN 0.827 nan 8.280 nan 0.000 0.351 232 Y N 1.279 121.460 120.300 -0.198 0.000 2.331 232 Y HA 0.501 5.110 4.550 0.098 0.000 0.338 232 Y C -0.516 175.451 175.900 0.111 0.000 0.992 232 Y CA -0.137 57.923 58.100 -0.066 0.000 1.121 232 Y CB 1.519 39.944 38.460 -0.058 0.000 1.184 232 Y HN 0.082 nan 8.280 nan 0.000 0.469 233 T N 8.514 122.559 114.554 -0.848 0.000 2.956 233 T HA 0.353 4.762 4.350 0.098 0.000 0.312 233 T C -3.038 171.157 174.700 -0.841 0.000 1.151 233 T CA -1.391 60.280 62.100 -0.715 0.000 1.024 233 T CB 2.019 70.719 68.868 -0.280 0.000 1.140 233 T HN 0.435 nan 8.240 nan 0.000 0.473 234 P HA 0.264 nan 4.420 nan 0.000 0.275 234 P C -0.838 176.418 177.300 -0.074 0.000 1.228 234 P CA -0.485 62.504 63.100 -0.186 0.000 0.786 234 P CB 0.772 32.476 31.700 0.006 0.000 0.927 235 N N -0.078 118.635 118.700 0.021 0.000 2.459 235 N HA 0.389 5.188 4.740 0.098 0.000 0.288 235 N C -0.154 175.402 175.510 0.076 0.000 1.186 235 N CA -0.567 52.518 53.050 0.058 0.000 0.917 235 N CB 1.046 39.590 38.487 0.094 0.000 1.219 235 N HN 0.437 nan 8.380 nan 0.000 0.525 236 A N -0.355 122.520 122.820 0.091 0.000 2.587 236 A HA 0.365 4.744 4.320 0.098 0.000 0.233 236 A C 1.371 178.998 177.584 0.071 0.000 1.049 236 A CA 1.074 53.161 52.037 0.084 0.000 0.754 236 A CB -0.842 18.213 19.000 0.091 0.000 0.977 236 A HN 0.997 nan 8.150 nan 0.000 0.509 237 G N 1.012 109.851 108.800 0.064 0.000 2.253 237 G HA2 -0.245 3.774 3.960 0.098 0.000 0.251 237 G HA3 -0.245 3.774 3.960 0.098 0.000 0.251 237 G C 0.263 175.201 174.900 0.065 0.000 0.998 237 G CA 0.528 45.662 45.100 0.057 0.000 0.621 237 G HN 1.121 nan 8.290 nan 0.000 0.524 238 D N 1.850 122.298 120.400 0.080 0.000 2.389 238 D HA 0.319 5.018 4.640 0.098 0.000 0.263 238 D C 1.866 178.220 176.300 0.090 0.000 1.255 238 D CA 0.978 55.037 54.000 0.098 0.000 0.914 238 D CB 0.698 41.581 40.800 0.137 0.000 1.116 238 D HN 0.436 nan 8.370 nan 0.000 0.502 239 T N -0.039 114.560 114.554 0.075 0.000 3.144 239 T HA 0.027 4.435 4.350 0.098 0.000 0.249 239 T C 0.756 175.497 174.700 0.068 0.000 1.089 239 T CA -0.392 61.747 62.100 0.064 0.000 0.989 239 T CB -0.300 68.598 68.868 0.049 0.000 0.992 239 T HN 0.232 nan 8.240 nan 0.000 0.540 240 T N 2.941 117.545 114.554 0.083 0.000 2.849 240 T HA 0.253 4.662 4.350 0.098 0.000 0.289 240 T C 0.048 174.797 174.700 0.081 0.000 1.010 240 T CA -0.077 62.069 62.100 0.076 0.000 1.161 240 T CB 0.412 69.334 68.868 0.090 0.000 0.989 240 T HN 0.176 nan 8.240 nan 0.000 0.523 241 V N 4.740 124.692 119.914 0.065 0.000 2.547 241 V HA 0.365 4.544 4.120 0.098 0.000 0.299 241 V C 0.200 176.338 176.094 0.074 0.000 1.040 241 V CA -1.045 61.296 62.300 0.068 0.000 0.913 241 V CB 1.788 33.642 31.823 0.053 0.000 0.992 241 V HN 0.690 nan 8.190 nan 0.000 0.449 242 L N 4.988 126.265 121.223 0.090 0.000 2.410 242 L HA 0.336 4.735 4.340 0.098 0.000 0.273 242 L C 0.109 177.034 176.870 0.092 0.000 1.152 242 L CA 0.745 55.651 54.840 0.109 0.000 0.855 242 L CB 0.569 42.718 42.059 0.150 0.000 1.129 242 L HN 0.631 nan 8.230 nan 0.000 0.463 243 Q N 3.025 122.894 119.800 0.115 0.000 2.297 243 Q HA 0.082 4.481 4.340 0.098 0.000 0.269 243 Q C 0.177 176.293 176.000 0.194 0.000 1.051 243 Q CA -0.534 55.344 55.803 0.125 0.000 0.869 243 Q CB 1.012 29.820 28.738 0.118 0.000 1.346 243 Q HN 0.727 nan 8.270 nan 0.000 0.457 244 Y N 1.606 121.941 120.300 0.059 0.000 2.256 244 Y HA -0.206 4.403 4.550 0.098 0.000 0.288 244 Y C 0.749 176.798 175.900 0.247 0.000 1.155 244 Y CA 2.064 60.229 58.100 0.107 0.000 1.203 244 Y CB 0.412 38.899 38.460 0.046 0.000 0.980 244 Y HN 0.562 nan 8.280 nan 0.000 0.530 245 D N 0.191 120.633 120.400 0.070 0.000 2.342 245 D HA 0.021 4.720 4.640 0.098 0.000 0.221 245 D C -0.427 175.941 176.300 0.114 0.000 1.101 245 D CA 0.200 54.218 54.000 0.029 0.000 0.837 245 D CB -0.076 40.782 40.800 0.097 0.000 0.938 245 D HN 0.336 nan 8.370 nan 0.000 0.508 246 D N 0.859 121.312 120.400 0.088 0.000 2.304 246 D HA 0.208 4.907 4.640 0.098 0.000 0.247 246 D C 0.123 176.297 176.300 -0.209 0.000 1.089 246 D CA -0.202 53.798 54.000 -0.000 0.000 0.910 246 D CB 1.927 42.765 40.800 0.064 0.000 1.199 246 D HN 0.049 nan 8.370 nan 0.000 0.426 247 I N 2.119 122.484 120.570 -0.343 0.000 2.428 247 I HA 0.186 4.415 4.170 0.098 0.000 0.279 247 I C -1.022 174.917 176.117 -0.297 0.000 1.040 247 I CA -0.517 60.476 61.300 -0.511 0.000 1.171 247 I CB 0.412 37.922 38.000 -0.816 0.000 1.312 247 I HN 0.274 nan 8.210 nan 0.000 0.470 248 C N 7.487 126.633 119.300 -0.256 0.000 2.307 248 C HA 0.524 5.043 4.460 0.098 0.000 0.340 248 C C -0.002 174.833 174.990 -0.259 0.000 1.275 248 C CA -0.540 58.367 59.018 -0.185 0.000 1.811 248 C CB -0.044 27.636 27.740 -0.099 0.000 2.372 248 C HN 0.692 nan 8.230 nan 0.000 0.531 249 K N 6.123 126.387 120.400 -0.227 0.000 2.267 249 K HA 0.481 4.860 4.320 0.098 0.000 0.282 249 K C -0.201 176.221 176.600 -0.296 0.000 1.078 249 K CA -0.095 56.003 56.287 -0.315 0.000 0.903 249 K CB 0.346 32.718 32.500 -0.214 0.000 1.111 249 K HN 0.574 nan 8.250 nan 0.000 0.475 250 I N 3.160 123.399 120.570 -0.552 0.000 2.291 250 I HA 0.098 4.327 4.170 0.098 0.000 0.292 250 I C -0.289 175.662 176.117 -0.277 0.000 1.064 250 I CA -0.106 60.927 61.300 -0.444 0.000 1.269 250 I CB 0.648 38.205 38.000 -0.739 0.000 1.418 250 I HN 0.525 nan 8.210 nan 0.000 0.485 251 D N 8.799 129.224 120.400 0.042 0.000 2.454 251 D HA 0.372 5.071 4.640 0.098 0.000 0.247 251 D C -1.063 175.523 176.300 0.477 0.000 1.129 251 D CA -0.251 53.875 54.000 0.210 0.000 0.877 251 D CB 0.869 41.771 40.800 0.170 0.000 1.082 251 D HN 0.252 nan 8.370 nan 0.000 0.537 252 F N 0.715 120.857 119.950 0.320 0.000 2.576 252 F HA 0.867 5.454 4.527 0.099 0.000 0.313 252 F C -0.160 175.589 175.800 -0.086 0.000 1.078 252 F CA -1.010 57.061 58.000 0.119 0.000 0.921 252 F CB 1.646 40.668 39.000 0.037 0.000 1.232 252 F HN 0.166 nan 8.300 nan 0.000 0.459 253 G N 0.384 108.618 108.800 -0.943 0.000 2.498 253 G HA2 0.662 4.681 3.960 0.098 0.000 0.312 253 G HA3 0.662 4.681 3.960 0.098 0.000 0.312 253 G C -1.439 173.303 174.900 -0.263 0.000 1.230 253 G CA -0.750 43.806 45.100 -0.907 0.000 0.968 253 G HN 1.042 nan 8.290 nan 0.000 0.481 254 T N -1.931 112.602 114.554 -0.035 0.000 2.896 254 T HA 0.770 5.179 4.350 0.098 0.000 0.297 254 T C -0.723 174.027 174.700 0.082 0.000 1.108 254 T CA -0.822 61.304 62.100 0.044 0.000 1.004 254 T CB 2.043 70.961 68.868 0.083 0.000 1.159 254 T HN 1.330 nan 8.240 nan 0.000 0.499 255 H N -0.422 118.635 119.070 -0.022 0.000 3.017 255 H HA 0.775 5.390 4.556 0.098 0.000 0.346 255 H C -1.928 173.335 175.328 -0.108 0.000 1.286 255 H CA -1.444 54.557 56.048 -0.078 0.000 1.120 255 H CB 1.248 30.968 29.762 -0.071 0.000 1.860 255 H HN 0.629 nan 8.280 nan 0.000 0.542 256 I N 2.116 122.631 120.570 -0.092 0.000 2.497 256 I HA 0.224 4.453 4.170 0.098 0.000 0.284 256 I C 0.007 176.102 176.117 -0.037 0.000 1.060 256 I CA -0.331 60.892 61.300 -0.129 0.000 1.071 256 I CB 0.997 38.876 38.000 -0.201 0.000 1.216 256 I HN 0.994 nan 8.210 nan 0.000 0.442 257 S N 4.254 120.016 115.700 0.104 0.000 3.641 257 S HA -0.194 4.335 4.470 0.098 0.000 0.346 257 S C 1.284 175.677 174.600 -0.345 0.000 1.074 257 S CA 1.195 59.423 58.200 0.047 0.000 1.026 257 S CB -1.233 61.956 63.200 -0.018 0.000 0.908 257 S HN 1.479 nan 8.310 nan 0.000 0.479 258 G N 0.075 108.490 108.800 -0.641 0.000 2.179 258 G HA2 -0.316 3.703 3.960 0.098 0.000 0.260 258 G HA3 -0.316 3.703 3.960 0.098 0.000 0.260 258 G C -0.086 174.398 174.900 -0.693 0.000 0.977 258 G CA 0.151 44.340 45.100 -1.519 0.000 0.641 258 G HN 0.551 nan 8.290 nan 0.000 0.533 259 R N 0.782 120.972 120.500 -0.517 0.000 2.429 259 R HA 0.387 4.786 4.340 0.098 0.000 0.302 259 R C 0.780 176.856 176.300 -0.374 0.000 1.268 259 R CA -0.516 55.106 56.100 -0.796 0.000 1.090 259 R CB -0.522 28.999 30.300 -1.299 0.000 1.102 259 R HN 0.479 nan 8.270 nan 0.000 0.522 260 I N 3.667 124.208 120.570 -0.050 0.000 2.533 260 I HA 0.038 4.267 4.170 0.098 0.000 0.284 260 I C 0.670 176.969 176.117 0.303 0.000 1.109 260 I CA 0.119 61.526 61.300 0.179 0.000 1.412 260 I CB 0.530 38.661 38.000 0.218 0.000 1.396 260 I HN 0.148 nan 8.210 nan 0.000 0.543 261 I N 6.110 126.817 120.570 0.228 0.000 2.312 261 I HA 0.181 4.410 4.170 0.098 0.000 0.290 261 I C -0.239 175.977 176.117 0.165 0.000 1.008 261 I CA 0.009 61.410 61.300 0.168 0.000 1.226 261 I CB 1.077 39.120 38.000 0.071 0.000 1.371 261 I HN 0.513 nan 8.210 nan 0.000 0.468 262 D N 6.503 126.999 120.400 0.160 0.000 2.441 262 D HA 0.298 4.997 4.640 0.098 0.000 0.231 262 D C -1.224 175.090 176.300 0.024 0.000 1.073 262 D CA -0.034 54.107 54.000 0.234 0.000 0.850 262 D CB 1.137 42.070 40.800 0.221 0.000 1.062 262 D HN 0.525 nan 8.370 nan 0.000 0.524 263 C N 3.799 123.043 119.300 -0.092 0.000 2.701 263 C HA 0.940 5.459 4.460 0.098 0.000 0.336 263 C C -1.262 173.737 174.990 0.016 0.000 1.123 263 C CA -0.135 58.769 59.018 -0.189 0.000 1.326 263 C CB 0.142 27.538 27.740 -0.574 0.000 1.833 263 C HN 0.713 nan 8.230 nan 0.000 0.473 264 A N 4.590 127.443 122.820 0.055 0.000 2.539 264 A HA 0.991 5.370 4.320 0.098 0.000 0.296 264 A C -1.077 176.405 177.584 -0.171 0.000 1.073 264 A CA -0.470 51.565 52.037 -0.004 0.000 0.700 264 A CB 1.111 20.040 19.000 -0.118 0.000 1.296 264 A HN 1.663 nan 8.150 nan 0.000 0.405 265 F N -1.040 118.662 119.950 -0.413 0.000 2.706 265 F HA 0.917 5.503 4.527 0.098 0.000 0.328 265 F C -0.282 175.025 175.800 -0.822 0.000 1.123 265 F CA -0.862 56.603 58.000 -0.890 0.000 0.978 265 F CB 1.248 39.798 39.000 -0.750 0.000 1.404 265 F HN 0.395 nan 8.300 nan 0.000 0.497 266 T N 1.311 115.374 114.554 -0.817 0.000 2.856 266 T HA 0.650 5.059 4.350 0.098 0.000 0.283 266 T C -1.107 173.483 174.700 -0.183 0.000 1.008 266 T CA -0.604 61.156 62.100 -0.567 0.000 0.997 266 T CB 1.932 70.416 68.868 -0.640 0.000 0.992 266 T HN 0.564 nan 8.240 nan 0.000 0.454 267 V N 3.385 123.144 119.914 -0.258 0.000 2.513 267 V HA 0.831 5.010 4.120 0.098 0.000 0.299 267 V C 0.260 176.078 176.094 -0.460 0.000 1.035 267 V CA -0.573 61.566 62.300 -0.270 0.000 0.889 267 V CB 1.701 33.379 31.823 -0.240 0.000 0.988 267 V HN 1.174 nan 8.190 nan 0.000 0.440 268 T N 0.510 114.704 114.554 -0.599 0.000 2.853 268 T HA 0.655 5.064 4.350 0.098 0.000 0.311 268 T C -0.381 173.830 174.700 -0.814 0.000 1.307 268 T CA -0.401 61.331 62.100 -0.613 0.000 1.019 268 T CB 1.667 70.373 68.868 -0.270 0.000 1.264 268 T HN 0.193 nan 8.240 nan 0.000 0.497 269 F N -0.426 119.485 119.950 -0.065 0.000 2.819 269 F HA 0.441 5.028 4.527 0.099 0.000 0.325 269 F C 1.069 176.787 175.800 -0.136 0.000 1.041 269 F CA -0.781 57.196 58.000 -0.038 0.000 1.184 269 F CB 0.624 39.648 39.000 0.041 0.000 1.019 269 F HN 0.445 nan 8.300 nan 0.000 0.590 270 N N 3.484 122.081 118.700 -0.171 0.000 2.439 270 N HA 0.173 4.972 4.740 0.098 0.000 0.249 270 N C -1.861 173.603 175.510 -0.076 0.000 1.003 270 N CA -2.086 50.822 53.050 -0.237 0.000 0.942 270 N CB 1.422 39.643 38.487 -0.442 0.000 1.115 270 N HN -0.106 nan 8.380 nan 0.000 0.505 271 P HA -0.183 nan 4.420 nan 0.000 0.227 271 P C 0.760 178.014 177.300 -0.076 0.000 1.145 271 P CA 1.044 64.135 63.100 -0.015 0.000 0.769 271 P CB 0.162 31.873 31.700 0.019 0.000 0.769 272 K N -0.654 119.624 120.400 -0.202 0.000 2.442 272 K HA -0.131 4.248 4.320 0.098 0.000 0.198 272 K C 1.164 177.557 176.600 -0.346 0.000 1.042 272 K CA 1.047 57.156 56.287 -0.298 0.000 0.958 272 K CB -0.724 31.520 32.500 -0.428 0.000 0.766 272 K HN 0.187 nan 8.250 nan 0.000 0.474 273 Y N 1.218 121.433 120.300 -0.141 0.000 2.478 273 Y HA 0.076 4.685 4.550 0.098 0.000 0.261 273 Y C 1.331 177.177 175.900 -0.090 0.000 1.127 273 Y CA -0.319 57.690 58.100 -0.152 0.000 1.288 273 Y CB 0.246 38.578 38.460 -0.215 0.000 1.084 273 Y HN 0.039 nan 8.280 nan 0.000 0.530 274 D N -0.018 120.417 120.400 0.059 0.000 2.149 274 D HA -0.238 4.461 4.640 0.098 0.000 0.194 274 D C 2.263 178.579 176.300 0.028 0.000 1.001 274 D CA 2.095 56.116 54.000 0.035 0.000 0.849 274 D CB -0.520 40.292 40.800 0.020 0.000 0.939 274 D HN 0.258 nan 8.370 nan 0.000 0.449 275 T N -0.108 114.467 114.554 0.036 0.000 2.788 275 T HA -0.144 4.264 4.350 0.098 0.000 0.268 275 T C 1.873 176.584 174.700 0.019 0.000 1.044 275 T CA 0.898 63.032 62.100 0.056 0.000 1.139 275 T CB -0.250 68.666 68.868 0.081 0.000 0.867 275 T HN 0.049 nan 8.240 nan 0.000 0.454 276 L N 0.564 121.805 121.223 0.029 0.000 2.056 276 L HA 0.170 4.569 4.340 0.098 0.000 0.207 276 L C 2.112 178.960 176.870 -0.036 0.000 1.078 276 L CA 1.592 56.435 54.840 0.005 0.000 0.749 276 L CB -0.972 41.122 42.059 0.059 0.000 0.901 276 L HN 0.227 nan 8.230 nan 0.000 0.433 277 L N 0.083 121.312 121.223 0.011 0.000 2.042 277 L HA -0.220 4.179 4.340 0.098 0.000 0.210 277 L C 2.639 179.471 176.870 -0.063 0.000 1.076 277 L CA 1.969 56.853 54.840 0.072 0.000 0.749 277 L CB -1.027 41.094 42.059 0.104 0.000 0.893 277 L HN 0.386 nan 8.230 nan 0.000 0.432 278 K N -0.622 119.688 120.400 -0.149 0.000 2.002 278 K HA -0.185 4.194 4.320 0.098 0.000 0.209 278 K C 2.121 178.419 176.600 -0.504 0.000 1.048 278 K CA 1.307 57.447 56.287 -0.245 0.000 0.930 278 K CB -0.193 32.242 32.500 -0.108 0.000 0.714 278 K HN 0.244 nan 8.250 nan 0.000 0.438 279 A N 0.883 123.205 122.820 -0.830 0.000 1.881 279 A HA -0.215 4.164 4.320 0.098 0.000 0.219 279 A C 2.292 179.518 177.584 -0.597 0.000 1.215 279 A CA 2.376 53.564 52.037 -1.415 0.000 0.648 279 A CB -1.097 17.420 19.000 -0.806 0.000 0.832 279 A HN 0.222 nan 8.150 nan 0.000 0.455 280 V N 0.195 119.940 119.914 -0.281 0.000 2.427 280 V HA -0.237 3.942 4.120 0.098 0.000 0.248 280 V C 2.551 178.599 176.094 -0.075 0.000 1.051 280 V CA 2.359 64.603 62.300 -0.095 0.000 1.048 280 V CB -0.661 31.178 31.823 0.026 0.000 0.666 280 V HN 0.733 nan 8.190 nan 0.000 0.456 281 K N 0.044 120.314 120.400 -0.217 0.000 2.147 281 K HA -0.248 4.130 4.320 0.098 0.000 0.205 281 K C 1.897 178.344 176.600 -0.255 0.000 1.049 281 K CA 1.850 57.847 56.287 -0.485 0.000 0.936 281 K CB -0.208 31.776 32.500 -0.860 0.000 0.722 281 K HN 0.446 nan 8.250 nan 0.000 0.446 282 D N 0.195 120.468 120.400 -0.210 0.000 2.123 282 D HA -0.048 4.651 4.640 0.098 0.000 0.200 282 D C 1.702 177.981 176.300 -0.035 0.000 0.976 282 D CA 1.251 55.200 54.000 -0.084 0.000 0.831 282 D CB -0.021 40.782 40.800 0.005 0.000 0.974 282 D HN 0.304 nan 8.370 nan 0.000 0.469 283 A N -0.481 122.307 122.820 -0.053 0.000 1.902 283 A HA -0.140 4.239 4.320 0.098 0.000 0.217 283 A C 2.360 179.935 177.584 -0.015 0.000 1.181 283 A CA 2.191 54.221 52.037 -0.012 0.000 0.623 283 A CB -0.946 18.045 19.000 -0.015 0.000 0.818 283 A HN 0.306 nan 8.150 nan 0.000 0.443 284 T N 0.584 115.122 114.554 -0.025 0.000 2.777 284 T HA -0.101 4.308 4.350 0.098 0.000 0.266 284 T C 1.790 176.494 174.700 0.006 0.000 1.040 284 T CA 1.348 63.444 62.100 -0.006 0.000 1.141 284 T CB -0.346 68.535 68.868 0.022 0.000 0.868 284 T HN 0.489 nan 8.240 nan 0.000 0.444 285 N N 0.740 119.437 118.700 -0.005 0.000 2.270 285 N HA -0.034 4.765 4.740 0.098 0.000 0.181 285 N C 1.974 177.474 175.510 -0.016 0.000 1.016 285 N CA 1.007 54.054 53.050 -0.005 0.000 0.870 285 N CB -0.410 38.065 38.487 -0.019 0.000 0.979 285 N HN 0.314 nan 8.380 nan 0.000 0.431 286 T N -0.004 114.544 114.554 -0.010 0.000 2.821 286 T HA -0.038 4.371 4.350 0.098 0.000 0.267 286 T C 1.867 176.557 174.700 -0.017 0.000 1.046 286 T CA 1.272 63.368 62.100 -0.007 0.000 1.139 286 T CB -0.414 68.461 68.868 0.011 0.000 0.871 286 T HN 0.360 nan 8.240 nan 0.000 0.454 287 G N 1.158 109.948 108.800 -0.017 0.000 2.402 287 G HA2 -0.100 3.919 3.960 0.098 0.000 0.216 287 G HA3 -0.100 3.919 3.960 0.098 0.000 0.216 287 G C 1.491 176.364 174.900 -0.046 0.000 1.162 287 G CA 0.308 45.392 45.100 -0.027 0.000 0.777 287 G HN 0.487 nan 8.290 nan 0.000 0.539 288 I N 0.141 120.688 120.570 -0.039 0.000 2.493 288 I HA -0.083 4.145 4.170 0.098 0.000 0.254 288 I C 2.645 178.714 176.117 -0.080 0.000 1.160 288 I CA 1.044 62.307 61.300 -0.061 0.000 1.445 288 I CB -0.059 37.914 38.000 -0.045 0.000 1.086 288 I HN 0.167 nan 8.210 nan 0.000 0.433 289 K N 0.208 120.571 120.400 -0.062 0.000 2.076 289 K HA -0.159 4.220 4.320 0.098 0.000 0.204 289 K C 2.305 178.873 176.600 -0.054 0.000 1.051 289 K CA 1.129 57.379 56.287 -0.063 0.000 0.949 289 K CB -0.138 32.335 32.500 -0.046 0.000 0.726 289 K HN 0.301 nan 8.250 nan 0.000 0.443 290 C N 1.616 120.889 119.300 -0.045 0.000 2.432 290 C HA 0.221 4.740 4.460 0.098 0.000 0.280 290 C C 1.232 176.193 174.990 -0.049 0.000 1.353 290 C CA 0.054 59.049 59.018 -0.038 0.000 1.766 290 C CB -1.194 26.526 27.740 -0.033 0.000 1.924 290 C HN 0.498 nan 8.230 nan 0.000 0.509 291 A N -0.003 122.772 122.820 -0.075 0.000 2.483 291 A HA 0.526 4.905 4.320 0.098 0.000 0.238 291 A C 0.515 178.079 177.584 -0.032 0.000 1.070 291 A CA 0.942 52.917 52.037 -0.103 0.000 0.770 291 A CB -0.357 18.553 19.000 -0.150 0.000 1.008 291 A HN 1.270 nan 8.150 nan 0.000 0.497 292 G N -0.091 108.706 108.800 -0.005 0.000 2.328 292 G HA2 0.402 4.421 3.960 0.098 0.000 0.299 292 G HA3 0.402 4.421 3.960 0.098 0.000 0.299 292 G C -0.785 174.122 174.900 0.011 0.000 1.435 292 G CA -0.952 44.263 45.100 0.192 0.000 0.865 292 G HN 0.784 nan 8.290 nan 0.000 0.601 293 I N 1.693 122.155 120.570 -0.180 0.000 2.662 293 I HA 0.077 4.306 4.170 0.098 0.000 0.285 293 I C 0.469 176.502 176.117 -0.140 0.000 1.161 293 I CA 0.814 61.959 61.300 -0.259 0.000 1.415 293 I CB 0.292 37.965 38.000 -0.544 0.000 1.385 293 I HN 0.671 nan 8.210 nan 0.000 0.552 294 D N 2.896 123.252 120.400 -0.073 0.000 3.070 294 D HA -0.131 4.568 4.640 0.098 0.000 0.210 294 D C -0.183 176.100 176.300 -0.029 0.000 1.103 294 D CA 0.408 54.386 54.000 -0.036 0.000 0.980 294 D CB -0.975 39.810 40.800 -0.026 0.000 1.100 294 D HN 0.212 nan 8.370 nan 0.000 0.423 295 V N 0.545 120.434 119.914 -0.043 0.000 2.732 295 V HA 0.236 4.415 4.120 0.098 0.000 0.297 295 V C 1.076 177.147 176.094 -0.040 0.000 1.060 295 V CA -0.041 62.235 62.300 -0.039 0.000 1.038 295 V CB 1.367 33.157 31.823 -0.054 0.000 1.003 295 V HN -0.012 nan 8.190 nan 0.000 0.481 296 R N 2.557 123.041 120.500 -0.026 0.000 2.308 296 R HA 0.310 4.709 4.340 0.098 0.000 0.305 296 R C 0.673 176.958 176.300 -0.025 0.000 1.053 296 R CA -0.611 55.479 56.100 -0.016 0.000 0.957 296 R CB 0.626 30.923 30.300 -0.004 0.000 1.022 296 R HN 0.481 nan 8.270 nan 0.000 0.461 297 L N 2.698 123.911 121.223 -0.016 0.000 2.013 297 L HA -0.272 4.127 4.340 0.098 0.000 0.212 297 L C 2.184 179.053 176.870 -0.003 0.000 1.073 297 L CA 1.701 56.532 54.840 -0.014 0.000 0.753 297 L CB -0.833 41.242 42.059 0.026 0.000 0.890 297 L HN 0.935 nan 8.230 nan 0.000 0.432 298 C N -2.106 117.199 119.300 0.008 0.000 2.419 298 C HA -0.094 4.425 4.460 0.098 0.000 0.281 298 C C 2.159 177.151 174.990 0.004 0.000 1.336 298 C CA 0.243 59.267 59.018 0.011 0.000 1.770 298 C CB -1.318 26.431 27.740 0.014 0.000 1.929 298 C HN 0.470 nan 8.230 nan 0.000 0.509 299 D N 1.198 121.596 120.400 -0.003 0.000 2.224 299 D HA -0.036 4.662 4.640 0.098 0.000 0.205 299 D C 2.291 178.585 176.300 -0.010 0.000 0.965 299 D CA 1.007 55.004 54.000 -0.005 0.000 0.852 299 D CB -0.047 40.748 40.800 -0.009 0.000 0.947 299 D HN 0.449 nan 8.370 nan 0.000 0.494 300 V N 0.272 120.174 119.914 -0.019 0.000 2.407 300 V HA -0.051 4.128 4.120 0.098 0.000 0.245 300 V C 2.520 178.609 176.094 -0.008 0.000 1.041 300 V CA 1.826 64.111 62.300 -0.025 0.000 1.040 300 V CB -0.969 30.823 31.823 -0.051 0.000 0.671 300 V HN 0.260 nan 8.190 nan 0.000 0.455 301 G N -0.171 108.630 108.800 0.002 0.000 2.440 301 G HA2 -0.267 3.752 3.960 0.098 0.000 0.218 301 G HA3 -0.267 3.752 3.960 0.098 0.000 0.218 301 G C 1.469 176.379 174.900 0.017 0.000 1.154 301 G CA 1.064 46.172 45.100 0.015 0.000 0.767 301 G HN 0.575 nan 8.290 nan 0.000 0.552 302 E N 0.406 120.614 120.200 0.013 0.000 2.152 302 E HA 0.093 4.502 4.350 0.098 0.000 0.192 302 E C 2.903 179.512 176.600 0.015 0.000 0.983 302 E CA 0.579 56.988 56.400 0.015 0.000 0.818 302 E CB -0.141 29.566 29.700 0.012 0.000 0.758 302 E HN 0.411 nan 8.360 nan 0.000 0.467 303 A N 1.405 124.231 122.820 0.009 0.000 1.865 303 A HA -0.208 4.171 4.320 0.098 0.000 0.217 303 A C 2.203 179.797 177.584 0.017 0.000 1.191 303 A CA 1.287 53.329 52.037 0.009 0.000 0.623 303 A CB -0.730 18.269 19.000 -0.001 0.000 0.826 303 A HN 0.143 nan 8.150 nan 0.000 0.444 304 I N -0.603 119.976 120.570 0.015 0.000 2.118 304 I HA -0.361 3.868 4.170 0.098 0.000 0.241 304 I C 2.873 179.012 176.117 0.036 0.000 1.070 304 I CA 2.099 63.412 61.300 0.022 0.000 1.327 304 I CB -0.553 37.458 38.000 0.018 0.000 1.034 304 I HN 0.569 nan 8.210 nan 0.000 0.405 305 Q N 1.104 120.926 119.800 0.036 0.000 2.061 305 Q HA -0.295 4.104 4.340 0.098 0.000 0.204 305 Q C 2.211 178.242 176.000 0.051 0.000 0.984 305 Q CA 2.020 57.849 55.803 0.043 0.000 0.846 305 Q CB -0.154 28.606 28.738 0.037 0.000 0.902 305 Q HN 0.467 nan 8.270 nan 0.000 0.421 306 E N -0.654 119.571 120.200 0.041 0.000 2.070 306 E HA -0.214 4.195 4.350 0.098 0.000 0.197 306 E C 1.922 178.557 176.600 0.059 0.000 1.004 306 E CA 1.797 58.221 56.400 0.040 0.000 0.805 306 E CB 0.063 29.779 29.700 0.027 0.000 0.744 306 E HN 0.323 nan 8.360 nan 0.000 0.451 307 V N 0.818 120.775 119.914 0.073 0.000 2.323 307 V HA -0.259 3.920 4.120 0.098 0.000 0.244 307 V C 2.437 178.658 176.094 0.211 0.000 1.041 307 V CA 1.790 64.165 62.300 0.124 0.000 1.025 307 V CB -0.482 31.411 31.823 0.117 0.000 0.656 307 V HN 0.356 nan 8.190 nan 0.000 0.451 308 M N 0.839 120.523 119.600 0.140 0.000 2.073 308 M HA -0.241 4.298 4.480 0.098 0.000 0.258 308 M C 1.912 178.318 176.300 0.177 0.000 1.070 308 M CA 2.008 57.384 55.300 0.126 0.000 1.103 308 M CB -0.611 32.030 32.600 0.068 0.000 1.321 308 M HN 0.350 nan 8.290 nan 0.000 0.405 309 E N -0.711 119.567 120.200 0.129 0.000 2.516 309 E HA -0.070 4.339 4.350 0.098 0.000 0.199 309 E C 1.681 178.347 176.600 0.111 0.000 1.069 309 E CA 0.785 57.253 56.400 0.113 0.000 0.876 309 E CB -0.228 29.516 29.700 0.074 0.000 0.843 309 E HN 0.727 nan 8.360 nan 0.000 0.530 310 S N -0.358 115.415 115.700 0.122 0.000 2.527 310 S HA -0.046 4.483 4.470 0.098 0.000 0.222 310 S C 0.432 175.008 174.600 -0.040 0.000 0.985 310 S CA -0.037 58.171 58.200 0.014 0.000 0.921 310 S CB -0.120 63.045 63.200 -0.058 0.000 0.772 310 S HN 0.086 nan 8.310 nan 0.000 0.529 311 Y N 2.980 123.295 120.300 0.026 0.000 2.310 311 Y HA 0.481 5.090 4.550 0.098 0.000 0.326 311 Y C 0.483 176.412 175.900 0.048 0.000 1.151 311 Y CA -1.041 57.078 58.100 0.032 0.000 1.195 311 Y CB 0.866 39.345 38.460 0.031 0.000 1.210 311 Y HN 0.365 nan 8.280 nan 0.000 0.483 312 E N 1.742 122.056 120.200 0.190 0.000 2.256 312 E HA 0.659 5.068 4.350 0.098 0.000 0.268 312 E C -1.635 175.064 176.600 0.165 0.000 0.877 312 E CA -1.154 55.337 56.400 0.153 0.000 0.757 312 E CB 2.055 31.808 29.700 0.088 0.000 1.183 312 E HN 0.398 nan 8.360 nan 0.000 0.418 313 V N -0.437 119.591 119.914 0.191 0.000 3.001 313 V HA 0.659 4.838 4.120 0.098 0.000 0.314 313 V C -0.806 175.413 176.094 0.209 0.000 1.099 313 V CA -0.882 61.525 62.300 0.178 0.000 0.989 313 V CB 1.831 33.751 31.823 0.162 0.000 1.040 313 V HN 0.935 nan 8.190 nan 0.000 0.434 314 E N 2.203 122.491 120.200 0.147 0.000 2.199 314 E HA 0.712 5.121 4.350 0.098 0.000 0.265 314 E C -1.649 175.019 176.600 0.113 0.000 0.882 314 E CA -0.811 55.670 56.400 0.136 0.000 0.759 314 E CB 1.954 31.692 29.700 0.064 0.000 1.148 314 E HN 0.826 nan 8.360 nan 0.000 0.412 315 I N 3.791 124.471 120.570 0.184 0.000 2.512 315 I HA 0.205 4.434 4.170 0.098 0.000 0.287 315 I C -0.862 175.325 176.117 0.118 0.000 1.069 315 I CA -0.812 60.536 61.300 0.081 0.000 1.056 315 I CB 1.960 40.001 38.000 0.068 0.000 1.229 315 I HN 0.634 nan 8.210 nan 0.000 0.429 316 D N 5.286 125.702 120.400 0.028 0.000 2.689 316 D HA -0.187 4.512 4.640 0.098 0.000 0.237 316 D C 1.166 177.499 176.300 0.056 0.000 1.148 316 D CA 1.628 55.657 54.000 0.047 0.000 0.656 316 D CB -0.847 40.006 40.800 0.089 0.000 1.050 316 D HN 1.193 nan 8.370 nan 0.000 0.426 317 G N -0.739 108.083 108.800 0.036 0.000 2.245 317 G HA2 -0.388 3.631 3.960 0.098 0.000 0.264 317 G HA3 -0.388 3.631 3.960 0.098 0.000 0.264 317 G C 0.402 175.302 174.900 -0.001 0.000 0.985 317 G CA 1.079 46.190 45.100 0.018 0.000 0.625 317 G HN 0.529 nan 8.290 nan 0.000 0.536 318 K N 0.719 121.126 120.400 0.013 0.000 2.166 318 K HA 0.660 5.039 4.320 0.098 0.000 0.245 318 K C 0.261 176.760 176.600 -0.169 0.000 0.967 318 K CA -0.001 56.215 56.287 -0.118 0.000 0.863 318 K CB 1.631 34.027 32.500 -0.173 0.000 1.107 318 K HN 0.303 nan 8.250 nan 0.000 0.436 319 T N -1.270 113.059 114.554 -0.375 0.000 2.908 319 T HA 0.651 5.059 4.350 0.098 0.000 0.290 319 T C -1.046 173.364 174.700 -0.483 0.000 1.034 319 T CA -0.737 61.227 62.100 -0.227 0.000 1.010 319 T CB 0.554 69.372 68.868 -0.083 0.000 1.068 319 T HN 0.433 nan 8.240 nan 0.000 0.481 320 Y N -0.764 119.567 120.300 0.052 0.000 2.597 320 Y HA 0.544 5.153 4.550 0.098 0.000 0.340 320 Y C -0.318 175.619 175.900 0.061 0.000 1.097 320 Y CA -1.278 56.855 58.100 0.054 0.000 1.037 320 Y CB 1.963 40.462 38.460 0.066 0.000 1.305 320 Y HN 0.798 nan 8.280 nan 0.000 0.463 321 Q N 1.731 121.666 119.800 0.225 0.000 2.347 321 Q HA 0.576 4.974 4.340 0.098 0.000 0.262 321 Q C -1.135 174.961 176.000 0.160 0.000 0.980 321 Q CA -0.714 55.185 55.803 0.160 0.000 0.867 321 Q CB 1.418 30.221 28.738 0.108 0.000 1.242 321 Q HN 0.692 nan 8.270 nan 0.000 0.453 322 V N 4.515 124.519 119.914 0.150 0.000 2.752 322 V HA -0.095 4.084 4.120 0.098 0.000 0.306 322 V C 0.159 176.305 176.094 0.087 0.000 1.099 322 V CA 0.844 63.207 62.300 0.104 0.000 1.240 322 V CB 0.233 32.106 31.823 0.084 0.000 0.887 322 V HN 0.723 nan 8.190 nan 0.000 0.499 323 K N 5.735 126.174 120.400 0.064 0.000 2.270 323 K HA 0.491 4.870 4.320 0.098 0.000 0.255 323 K C -2.763 173.867 176.600 0.049 0.000 0.936 323 K CA -1.793 54.528 56.287 0.056 0.000 0.809 323 K CB 2.017 34.545 32.500 0.048 0.000 1.131 323 K HN 0.353 nan 8.250 nan 0.000 0.427 324 P HA 0.213 nan 4.420 nan 0.000 0.278 324 P C -0.450 176.881 177.300 0.052 0.000 1.238 324 P CA -0.368 62.769 63.100 0.062 0.000 0.794 324 P CB 0.578 32.313 31.700 0.058 0.000 0.955 325 I N 4.048 124.658 120.570 0.067 0.000 2.372 325 I HA 0.071 4.300 4.170 0.098 0.000 0.298 325 I C 2.039 178.157 176.117 0.001 0.000 1.137 325 I CA -0.071 61.231 61.300 0.004 0.000 1.314 325 I CB 0.112 38.069 38.000 -0.072 0.000 1.444 325 I HN 0.460 nan 8.210 nan 0.000 0.541 326 R N 5.679 126.181 120.500 0.003 0.000 2.154 326 R HA -0.230 4.169 4.340 0.098 0.000 0.248 326 R C 0.824 177.121 176.300 -0.005 0.000 1.155 326 R CA 2.331 58.436 56.100 0.008 0.000 0.979 326 R CB -0.640 29.665 30.300 0.009 0.000 0.869 326 R HN 0.770 nan 8.270 nan 0.000 0.452 327 N N 0.160 118.841 118.700 -0.033 0.000 2.295 327 N HA 0.180 4.979 4.740 0.098 0.000 0.221 327 N C -0.222 175.243 175.510 -0.076 0.000 1.129 327 N CA -0.444 52.581 53.050 -0.042 0.000 0.836 327 N CB 0.332 38.791 38.487 -0.045 0.000 1.040 327 N HN 0.116 nan 8.380 nan 0.000 0.494 328 L N 0.664 121.840 121.223 -0.079 0.000 2.279 328 L HA 0.550 4.949 4.340 0.098 0.000 0.262 328 L C -0.641 176.250 176.870 0.035 0.000 1.019 328 L CA -1.093 53.675 54.840 -0.119 0.000 0.823 328 L CB 1.708 43.554 42.059 -0.356 0.000 1.358 328 L HN 0.352 nan 8.230 nan 0.000 0.432 329 N N -0.703 118.061 118.700 0.106 0.000 3.356 329 N HA 0.221 5.020 4.740 0.098 0.000 0.246 329 N C -0.860 174.761 175.510 0.186 0.000 1.480 329 N CA -0.619 52.518 53.050 0.145 0.000 0.877 329 N CB 1.364 39.911 38.487 0.099 0.000 1.431 329 N HN 0.570 nan 8.380 nan 0.000 0.500 330 G N -1.374 107.508 108.800 0.138 0.000 2.532 330 G HA2 0.677 4.696 3.960 0.098 0.000 0.291 330 G HA3 0.677 4.696 3.960 0.098 0.000 0.291 330 G C -0.923 174.049 174.900 0.120 0.000 1.349 330 G CA -0.118 45.051 45.100 0.114 0.000 1.038 330 G HN 1.149 nan 8.290 nan 0.000 0.518 331 H N -3.285 115.742 119.070 -0.071 0.000 3.005 331 H HA 0.539 5.155 4.556 0.099 0.000 0.311 331 H C -0.406 174.762 175.328 -0.267 0.000 1.366 331 H CA -0.476 55.411 56.048 -0.269 0.000 1.210 331 H CB 0.451 29.763 29.762 -0.749 0.000 1.894 331 H HN 0.690 nan 8.280 nan 0.000 0.520 332 S N 1.336 116.791 115.700 -0.408 0.000 2.592 332 S HA 0.528 5.056 4.470 0.098 0.000 0.271 332 S C -0.054 174.371 174.600 -0.292 0.000 1.326 332 S CA -0.673 57.075 58.200 -0.752 0.000 1.024 332 S CB 0.422 63.193 63.200 -0.716 0.000 0.921 332 S HN 0.547 nan 8.310 nan 0.000 0.527 333 I N 1.498 121.910 120.570 -0.263 0.000 2.530 333 I HA 0.612 4.841 4.170 0.098 0.000 0.297 333 I C 0.728 176.840 176.117 -0.008 0.000 1.011 333 I CA -0.722 60.551 61.300 -0.045 0.000 1.107 333 I CB 2.092 40.103 38.000 0.019 0.000 1.285 333 I HN 0.898 nan 8.210 nan 0.000 0.436 334 G N 3.279 112.081 108.800 0.003 0.000 2.685 334 G HA2 0.373 4.392 3.960 0.098 0.000 0.298 334 G HA3 0.373 4.392 3.960 0.098 0.000 0.298 334 G C -1.254 173.643 174.900 -0.004 0.000 1.277 334 G CA -0.531 44.558 45.100 -0.018 0.000 0.986 334 G HN 0.566 nan 8.290 nan 0.000 0.487 335 Q N -0.406 119.392 119.800 -0.002 0.000 2.271 335 Q HA 0.169 4.568 4.340 0.098 0.000 0.273 335 Q C -0.463 175.574 176.000 0.061 0.000 1.051 335 Q CA -0.032 55.733 55.803 -0.064 0.000 0.901 335 Q CB -0.056 28.684 28.738 0.004 0.000 1.174 335 Q HN 0.583 nan 8.270 nan 0.000 0.385 336 Y N 0.892 121.217 120.300 0.042 0.000 4.538 336 Y HA -0.324 4.285 4.550 0.099 0.000 0.225 336 Y C -0.072 175.925 175.900 0.162 0.000 1.074 336 Y CA 1.398 59.547 58.100 0.082 0.000 1.942 336 Y CB -1.250 37.296 38.460 0.143 0.000 1.618 336 Y HN 0.641 nan 8.280 nan 0.000 0.642 337 R N 0.511 121.071 120.500 0.100 0.000 2.467 337 R HA 0.406 4.805 4.340 0.098 0.000 0.299 337 R C 0.969 177.269 176.300 0.000 0.000 1.120 337 R CA -0.520 55.547 56.100 -0.056 0.000 0.940 337 R CB 0.342 30.311 30.300 -0.551 0.000 1.161 337 R HN 0.142 nan 8.270 nan 0.000 0.506 338 I N 2.222 122.824 120.570 0.053 0.000 2.194 338 I HA -0.210 4.019 4.170 0.098 0.000 0.246 338 I C 0.261 176.438 176.117 0.100 0.000 1.093 338 I CA 1.884 63.224 61.300 0.067 0.000 1.355 338 I CB -0.201 37.770 38.000 -0.049 0.000 1.046 338 I HN 0.611 nan 8.210 nan 0.000 0.413 339 H N -0.532 118.480 119.070 -0.096 0.000 2.792 339 H HA 0.543 5.158 4.556 0.098 0.000 0.298 339 H C 0.781 176.057 175.328 -0.086 0.000 1.042 339 H CA -0.138 55.870 56.048 -0.066 0.000 1.300 339 H CB 1.107 30.751 29.762 -0.198 0.000 1.431 339 H HN 0.190 nan 8.280 nan 0.000 0.496 340 A N 3.068 126.004 122.820 0.194 0.000 2.208 340 A HA 0.250 4.629 4.320 0.098 0.000 0.209 340 A C 1.804 179.423 177.584 0.058 0.000 1.161 340 A CA 0.967 53.012 52.037 0.014 0.000 0.782 340 A CB -0.056 18.908 19.000 -0.060 0.000 0.816 340 A HN 1.010 nan 8.150 nan 0.000 0.477 341 G N -1.482 107.470 108.800 0.253 0.000 2.901 341 G HA2 -0.085 3.934 3.960 0.098 0.000 0.194 341 G HA3 -0.085 3.934 3.960 0.098 0.000 0.194 341 G C -0.006 175.023 174.900 0.214 0.000 1.020 341 G CA -0.300 44.876 45.100 0.126 0.000 0.787 341 G HN 0.208 nan 8.290 nan 0.000 0.477 342 K N 2.583 123.100 120.400 0.195 0.000 2.253 342 K HA 0.523 4.902 4.320 0.098 0.000 0.277 342 K C 0.077 176.809 176.600 0.219 0.000 1.053 342 K CA 0.069 56.471 56.287 0.192 0.000 0.892 342 K CB 1.442 34.050 32.500 0.179 0.000 1.102 342 K HN 0.457 nan 8.250 nan 0.000 0.469 343 T N -0.755 113.940 114.554 0.235 0.000 2.806 343 T HA 0.345 4.754 4.350 0.098 0.000 0.290 343 T C 0.029 174.820 174.700 0.152 0.000 0.966 343 T CA -0.702 61.508 62.100 0.183 0.000 1.060 343 T CB 0.772 69.761 68.868 0.201 0.000 0.927 343 T HN 0.096 nan 8.240 nan 0.000 0.485 344 V N 7.317 127.310 119.914 0.131 0.000 2.333 344 V HA 0.358 4.537 4.120 0.098 0.000 0.274 344 V C -2.080 174.057 176.094 0.072 0.000 1.028 344 V CA -2.024 60.334 62.300 0.095 0.000 0.851 344 V CB 0.729 32.602 31.823 0.083 0.000 1.000 344 V HN 0.827 nan 8.190 nan 0.000 0.456 345 P HA 0.163 nan 4.420 nan 0.000 0.269 345 P C 0.492 177.820 177.300 0.047 0.000 1.217 345 P CA 0.151 63.281 63.100 0.050 0.000 0.783 345 P CB 1.039 32.762 31.700 0.038 0.000 0.898 346 I N 1.010 121.612 120.570 0.052 0.000 4.147 346 I HA 0.231 4.460 4.170 0.098 0.000 0.329 346 I C 0.173 176.317 176.117 0.045 0.000 1.424 346 I CA -0.093 61.240 61.300 0.055 0.000 1.127 346 I CB 0.075 38.128 38.000 0.088 0.000 1.128 346 I HN 0.266 nan 8.210 nan 0.000 0.417 347 I N -3.032 117.561 120.570 0.037 0.000 3.493 347 I HA 0.367 4.596 4.170 0.098 0.000 0.315 347 I C -0.829 175.304 176.117 0.026 0.000 1.202 347 I CA -1.236 60.084 61.300 0.032 0.000 0.943 347 I CB 1.182 39.200 38.000 0.030 0.000 1.349 347 I HN -0.258 nan 8.210 nan 0.000 0.480 348 K N 1.915 122.329 120.400 0.023 0.000 2.163 348 K HA 0.249 4.628 4.320 0.098 0.000 0.267 348 K C 0.415 177.027 176.600 0.020 0.000 1.098 348 K CA 0.319 56.617 56.287 0.019 0.000 1.062 348 K CB 0.165 32.675 32.500 0.017 0.000 1.033 348 K HN 0.765 nan 8.250 nan 0.000 0.396 349 G N 1.197 110.010 108.800 0.021 0.000 3.226 349 G HA2 0.444 4.462 3.960 0.098 0.000 0.190 349 G HA3 0.444 4.462 3.960 0.098 0.000 0.190 349 G C 0.659 175.572 174.900 0.022 0.000 1.988 349 G CA 0.518 45.633 45.100 0.024 0.000 0.859 349 G HN 0.648 nan 8.290 nan 0.000 0.631 350 G N -2.191 106.624 108.800 0.025 0.000 4.444 350 G HA2 0.254 4.273 3.960 0.098 0.000 0.158 350 G HA3 0.254 4.273 3.960 0.098 0.000 0.158 350 G C 0.525 175.443 174.900 0.030 0.000 1.789 350 G CA 1.231 46.345 45.100 0.024 0.000 0.886 350 G HN 0.693 nan 8.290 nan 0.000 0.284 351 E N -1.221 119.001 120.200 0.036 0.000 3.073 351 E HA -0.043 4.366 4.350 0.098 0.000 0.365 351 E C 1.109 177.733 176.600 0.040 0.000 1.400 351 E CA 3.717 60.144 56.400 0.046 0.000 1.267 351 E CB -1.704 28.028 29.700 0.053 0.000 1.638 351 E HN 2.272 nan 8.360 nan 0.000 0.500 352 A N -1.176 121.668 122.820 0.039 0.000 2.376 352 A HA 0.375 4.753 4.320 0.098 0.000 0.221 352 A C 0.206 177.813 177.584 0.038 0.000 2.885 352 A CA 1.194 53.251 52.037 0.034 0.000 1.641 352 A CB -1.410 17.610 19.000 0.033 0.000 0.166 352 A HN 1.089 nan 8.150 nan 0.000 0.607 353 T N -2.509 112.071 114.554 0.043 0.000 2.671 353 T HA 0.831 5.239 4.350 0.098 0.000 0.300 353 T C -0.699 174.026 174.700 0.041 0.000 1.238 353 T CA -0.801 61.327 62.100 0.047 0.000 1.020 353 T CB 1.453 70.360 68.868 0.065 0.000 1.503 353 T HN 0.605 nan 8.240 nan 0.000 0.497 354 R N -0.392 120.134 120.500 0.044 0.000 2.795 354 R HA 0.610 5.009 4.340 0.098 0.000 0.275 354 R C -0.459 175.869 176.300 0.046 0.000 0.981 354 R CA -1.023 55.092 56.100 0.026 0.000 0.917 354 R CB 2.206 32.514 30.300 0.013 0.000 1.202 354 R HN 0.578 nan 8.270 nan 0.000 0.469 355 M N 1.602 121.203 119.600 0.002 0.000 2.243 355 M HA 0.122 4.661 4.480 0.098 0.000 0.341 355 M C -0.174 176.157 176.300 0.052 0.000 1.130 355 M CA 0.975 56.290 55.300 0.025 0.000 1.162 355 M CB 0.573 33.056 32.600 -0.193 0.000 1.497 355 M HN 0.371 nan 8.290 nan 0.000 0.456 356 E N 0.596 120.869 120.200 0.121 0.000 2.312 356 E HA 0.240 4.649 4.350 0.098 0.000 0.267 356 E C -1.173 175.477 176.600 0.083 0.000 0.894 356 E CA -0.906 55.539 56.400 0.076 0.000 0.773 356 E CB 1.839 31.588 29.700 0.083 0.000 1.241 356 E HN 0.572 nan 8.360 nan 0.000 0.432 357 E N 0.425 120.646 120.200 0.035 0.000 2.481 357 E HA -0.002 4.407 4.350 0.098 0.000 0.263 357 E C 0.650 177.323 176.600 0.123 0.000 0.992 357 E CA 1.197 57.624 56.400 0.045 0.000 0.938 357 E CB 0.167 29.877 29.700 0.017 0.000 0.933 357 E HN 0.733 nan 8.360 nan 0.000 0.453 358 G N 3.236 112.144 108.800 0.180 0.000 2.234 358 G HA2 -0.327 3.692 3.960 0.098 0.000 0.260 358 G HA3 -0.327 3.692 3.960 0.098 0.000 0.260 358 G C 0.193 175.256 174.900 0.272 0.000 0.987 358 G CA 0.528 45.807 45.100 0.298 0.000 0.625 358 G HN 0.637 nan 8.290 nan 0.000 0.532 359 E N -0.642 119.672 120.200 0.190 0.000 2.391 359 E HA 0.514 4.923 4.350 0.098 0.000 0.255 359 E C -0.164 176.501 176.600 0.108 0.000 1.187 359 E CA -0.001 56.485 56.400 0.144 0.000 0.941 359 E CB 1.393 31.229 29.700 0.227 0.000 1.010 359 E HN 0.191 nan 8.360 nan 0.000 0.458 360 V N 1.950 121.839 119.914 -0.041 0.000 2.623 360 V HA 0.300 4.479 4.120 0.098 0.000 0.304 360 V C -1.444 174.508 176.094 -0.237 0.000 1.054 360 V CA -0.768 61.469 62.300 -0.105 0.000 0.882 360 V CB 0.920 32.635 31.823 -0.180 0.000 1.002 360 V HN 0.523 nan 8.190 nan 0.000 0.424 361 Y N 1.704 121.905 120.300 -0.165 0.000 2.485 361 Y HA 0.759 5.367 4.550 0.098 0.000 0.345 361 Y C 0.396 176.142 175.900 -0.257 0.000 0.998 361 Y CA -0.847 57.133 58.100 -0.201 0.000 1.059 361 Y CB 2.210 40.579 38.460 -0.152 0.000 1.234 361 Y HN 0.696 nan 8.280 nan 0.000 0.461 362 A N 4.037 126.683 122.820 -0.289 0.000 2.294 362 A HA 0.573 4.952 4.320 0.098 0.000 0.316 362 A C -0.968 176.512 177.584 -0.172 0.000 1.359 362 A CA -0.433 51.399 52.037 -0.342 0.000 0.956 362 A CB -0.478 18.010 19.000 -0.853 0.000 1.155 362 A HN 0.518 nan 8.150 nan 0.000 0.544 363 I N 3.709 124.243 120.570 -0.060 0.000 2.291 363 I HA 0.267 4.495 4.170 0.098 0.000 0.290 363 I C 0.287 176.384 176.117 -0.033 0.000 1.050 363 I CA 0.067 61.350 61.300 -0.028 0.000 1.245 363 I CB 0.053 38.045 38.000 -0.013 0.000 1.405 363 I HN 0.851 nan 8.210 nan 0.000 0.478 364 E N 4.201 124.368 120.200 -0.055 0.000 2.367 364 E HA 0.770 5.179 4.350 0.098 0.000 0.273 364 E C -0.923 175.580 176.600 -0.162 0.000 0.903 364 E CA -0.890 55.423 56.400 -0.145 0.000 0.764 364 E CB 2.534 32.108 29.700 -0.209 0.000 1.252 364 E HN 0.399 nan 8.360 nan 0.000 0.446 365 T N -0.754 113.625 114.554 -0.291 0.000 2.909 365 T HA 0.673 5.082 4.350 0.098 0.000 0.299 365 T C -1.147 173.300 174.700 -0.421 0.000 1.073 365 T CA -0.754 61.230 62.100 -0.194 0.000 0.999 365 T CB 0.715 69.543 68.868 -0.067 0.000 1.098 365 T HN 0.367 nan 8.240 nan 0.000 0.477 366 F N 0.608 120.532 119.950 -0.043 0.000 2.518 366 F HA 0.704 5.290 4.527 0.098 0.000 0.323 366 F C 0.720 176.488 175.800 -0.053 0.000 1.129 366 F CA -0.568 57.390 58.000 -0.070 0.000 0.920 366 F CB 2.545 41.490 39.000 -0.092 0.000 1.160 366 F HN 1.062 nan 8.300 nan 0.000 0.440 367 G N 0.794 109.652 108.800 0.096 0.000 2.452 367 G HA2 0.565 4.584 3.960 0.098 0.000 0.324 367 G HA3 0.565 4.584 3.960 0.098 0.000 0.324 367 G C -1.427 173.493 174.900 0.034 0.000 1.214 367 G CA -0.696 44.434 45.100 0.049 0.000 0.947 367 G HN 0.638 nan 8.290 nan 0.000 0.478 368 S N -0.722 114.987 115.700 0.015 0.000 2.564 368 S HA 0.607 5.136 4.470 0.098 0.000 0.274 368 S C 0.862 175.433 174.600 -0.047 0.000 1.124 368 S CA 0.189 58.378 58.200 -0.019 0.000 0.869 368 S CB 1.718 64.900 63.200 -0.030 0.000 1.105 368 S HN 1.074 nan 8.310 nan 0.000 0.472 369 T N 0.500 114.976 114.554 -0.130 0.000 3.069 369 T HA 0.367 4.776 4.350 0.098 0.000 0.252 369 T C 1.205 175.843 174.700 -0.104 0.000 1.053 369 T CA 0.426 62.366 62.100 -0.266 0.000 0.964 369 T CB -0.031 68.335 68.868 -0.836 0.000 1.005 369 T HN 0.681 nan 8.240 nan 0.000 0.532 370 G N 1.671 110.425 108.800 -0.077 0.000 3.311 370 G HA2 0.256 4.275 3.960 0.098 0.000 0.169 370 G HA3 0.256 4.275 3.960 0.098 0.000 0.169 370 G C 0.810 175.716 174.900 0.009 0.000 1.852 370 G CA -0.468 44.610 45.100 -0.036 0.000 1.010 370 G HN 0.333 nan 8.290 nan 0.000 0.530 371 K N -0.041 120.360 120.400 0.001 0.000 2.358 371 K HA 0.253 4.632 4.320 0.098 0.000 0.197 371 K C 1.173 177.778 176.600 0.008 0.000 1.025 371 K CA 0.473 56.768 56.287 0.013 0.000 1.104 371 K CB 0.649 33.156 32.500 0.011 0.000 0.855 371 K HN 0.676 nan 8.250 nan 0.000 0.531 372 G N 1.531 110.330 108.800 -0.003 0.000 2.198 372 G HA2 -0.222 3.797 3.960 0.098 0.000 0.260 372 G HA3 -0.222 3.797 3.960 0.098 0.000 0.260 372 G C -0.242 174.648 174.900 -0.018 0.000 1.025 372 G CA 0.314 45.411 45.100 -0.004 0.000 0.769 372 G HN 0.128 nan 8.290 nan 0.000 0.507 373 V N -0.585 119.313 119.914 -0.027 0.000 2.851 373 V HA 0.719 4.898 4.120 0.098 0.000 0.307 373 V C 0.496 176.562 176.094 -0.046 0.000 1.129 373 V CA -0.464 61.818 62.300 -0.031 0.000 0.932 373 V CB 1.983 33.805 31.823 -0.001 0.000 1.024 373 V HN 1.025 nan 8.190 nan 0.000 0.426 374 V N 1.211 121.067 119.914 -0.097 0.000 3.093 374 V HA 0.991 5.170 4.120 0.098 0.000 0.320 374 V C -0.660 175.392 176.094 -0.070 0.000 1.093 374 V CA -0.536 61.662 62.300 -0.170 0.000 1.016 374 V CB 1.769 33.420 31.823 -0.286 0.000 1.096 374 V HN 1.283 nan 8.190 nan 0.000 0.452 375 H N -1.959 117.037 119.070 -0.124 0.000 3.123 375 H HA 0.559 5.174 4.556 0.098 0.000 0.346 375 H C -1.419 173.849 175.328 -0.099 0.000 1.138 375 H CA -0.834 55.154 56.048 -0.100 0.000 1.273 375 H CB 0.531 30.245 29.762 -0.079 0.000 1.926 375 H HN 0.567 nan 8.280 nan 0.000 0.524 376 D N 1.762 122.166 120.400 0.007 0.000 2.648 376 D HA 0.235 4.934 4.640 0.098 0.000 0.229 376 D C -0.323 175.989 176.300 0.020 0.000 1.119 376 D CA 1.395 55.378 54.000 -0.029 0.000 0.850 376 D CB 0.487 41.277 40.800 -0.017 0.000 1.169 376 D HN 0.661 nan 8.370 nan 0.000 0.489 377 D N 0.872 121.241 120.400 -0.050 0.000 2.654 377 D HA 0.457 5.156 4.640 0.098 0.000 0.231 377 D C -0.439 175.845 176.300 -0.027 0.000 1.239 377 D CA -0.420 53.567 54.000 -0.021 0.000 0.790 377 D CB 0.813 41.568 40.800 -0.074 0.000 1.480 377 D HN 0.350 nan 8.370 nan 0.000 0.442 378 M N -0.426 119.172 119.600 -0.003 0.000 7.319 378 M HA -0.202 4.337 4.480 0.098 0.000 0.157 378 M C -0.189 176.130 176.300 0.031 0.000 0.480 378 M CA 0.539 55.846 55.300 0.013 0.000 1.311 378 M CB -0.636 31.969 32.600 0.009 0.000 0.421 378 M HN 0.555 nan 8.290 nan 0.000 0.190 379 E N 0.340 120.574 120.200 0.056 0.000 2.413 379 E HA 0.207 4.616 4.350 0.098 0.000 0.263 379 E C -0.677 175.962 176.600 0.066 0.000 1.015 379 E CA -0.292 56.148 56.400 0.067 0.000 0.916 379 E CB 0.965 30.716 29.700 0.086 0.000 0.947 379 E HN 0.493 nan 8.360 nan 0.000 0.440 380 C N 3.394 122.724 119.300 0.049 0.000 2.463 380 C HA 0.348 4.867 4.460 0.098 0.000 0.380 380 C C 1.382 176.400 174.990 0.046 0.000 1.264 380 C CA 0.378 59.384 59.018 -0.020 0.000 2.161 380 C CB 0.006 27.681 27.740 -0.109 0.000 2.515 380 C HN 0.819 nan 8.230 nan 0.000 0.565 381 S N 2.220 117.910 115.700 -0.016 0.000 2.653 381 S HA 0.244 4.773 4.470 0.098 0.000 0.259 381 S C 0.120 174.700 174.600 -0.035 0.000 1.076 381 S CA -0.169 58.086 58.200 0.092 0.000 1.051 381 S CB -0.291 62.944 63.200 0.059 0.000 0.994 381 S HN 0.892 nan 8.310 nan 0.000 0.552 382 H N 0.355 119.135 119.070 -0.483 0.000 2.473 382 H HA 0.563 5.178 4.556 0.098 0.000 0.327 382 H C -1.488 173.329 175.328 -0.852 0.000 1.105 382 H CA -0.268 55.450 56.048 -0.550 0.000 1.280 382 H CB 0.827 30.309 29.762 -0.467 0.000 1.450 382 H HN 0.299 nan 8.280 nan 0.000 0.492 383 Y N 1.204 121.203 120.300 -0.502 0.000 2.571 383 Y HA 0.348 4.957 4.550 0.098 0.000 0.341 383 Y C -0.297 175.159 175.900 -0.739 0.000 1.076 383 Y CA -0.842 56.932 58.100 -0.544 0.000 1.029 383 Y CB 2.370 40.411 38.460 -0.698 0.000 1.308 383 Y HN 0.468 nan 8.280 nan 0.000 0.461 384 M N 1.936 121.546 119.600 0.016 0.000 2.520 384 M HA 0.428 4.967 4.480 0.098 0.000 0.283 384 M C -1.683 174.808 176.300 0.320 0.000 1.237 384 M CA -0.768 54.626 55.300 0.156 0.000 0.885 384 M CB 2.430 35.092 32.600 0.104 0.000 1.727 384 M HN 0.686 nan 8.290 nan 0.000 0.468 385 K N 1.880 122.494 120.400 0.356 0.000 2.185 385 K HA 0.189 4.568 4.320 0.098 0.000 0.271 385 K C -0.416 176.323 176.600 0.232 0.000 1.013 385 K CA -0.412 56.041 56.287 0.278 0.000 0.943 385 K CB 0.657 33.301 32.500 0.240 0.000 0.998 385 K HN 0.695 nan 8.250 nan 0.000 0.468 386 N N 4.031 122.838 118.700 0.178 0.000 2.431 386 N HA -0.082 4.717 4.740 0.098 0.000 0.265 386 N C 0.664 176.277 175.510 0.172 0.000 1.184 386 N CA 0.287 53.439 53.050 0.170 0.000 0.943 386 N CB 0.221 38.775 38.487 0.112 0.000 1.080 386 N HN 0.594 nan 8.380 nan 0.000 0.477 387 F N 3.842 123.844 119.950 0.087 0.000 2.236 387 F HA -0.208 4.378 4.527 0.099 0.000 0.302 387 F C 1.412 177.248 175.800 0.061 0.000 1.073 387 F CA 1.547 59.594 58.000 0.079 0.000 1.336 387 F CB 0.408 39.453 39.000 0.076 0.000 1.040 387 F HN 0.536 nan 8.300 nan 0.000 0.507 388 D N -0.541 119.953 120.400 0.156 0.000 2.262 388 D HA -0.029 4.670 4.640 0.098 0.000 0.212 388 D C 0.697 177.001 176.300 0.006 0.000 0.964 388 D CA 0.460 54.507 54.000 0.079 0.000 0.875 388 D CB -0.558 40.316 40.800 0.125 0.000 0.996 388 D HN 0.038 nan 8.370 nan 0.000 0.497 389 V N 1.461 121.388 119.914 0.021 0.000 2.726 389 V HA 0.183 4.362 4.120 0.098 0.000 0.304 389 V C 0.702 176.785 176.094 -0.017 0.000 1.115 389 V CA 0.616 62.920 62.300 0.007 0.000 1.264 389 V CB 0.368 32.202 31.823 0.018 0.000 0.867 389 V HN 0.146 nan 8.190 nan 0.000 0.498 390 G N 3.928 112.724 108.800 -0.007 0.000 2.462 390 G HA2 0.383 4.402 3.960 0.098 0.000 0.319 390 G HA3 0.383 4.402 3.960 0.098 0.000 0.319 390 G C -0.435 174.477 174.900 0.021 0.000 1.171 390 G CA -0.547 44.556 45.100 0.005 0.000 0.920 390 G HN 1.261 nan 8.290 nan 0.000 0.499 391 H N -0.928 118.120 119.070 -0.037 0.000 3.193 391 H HA 0.098 4.713 4.556 0.098 0.000 0.306 391 H C -0.301 175.016 175.328 -0.018 0.000 0.960 391 H CA 0.736 56.766 56.048 -0.031 0.000 1.375 391 H CB 0.221 29.963 29.762 -0.033 0.000 1.321 391 H HN 0.157 nan 8.280 nan 0.000 0.578 392 V N 8.068 127.609 119.914 -0.621 0.000 2.447 392 V HA 0.280 4.459 4.120 0.098 0.000 0.292 392 V C -2.162 173.607 176.094 -0.542 0.000 1.021 392 V CA -1.735 60.294 62.300 -0.453 0.000 0.850 392 V CB 1.411 33.117 31.823 -0.195 0.000 1.005 392 V HN 0.810 nan 8.190 nan 0.000 0.426 393 P HA 0.396 nan 4.420 nan 0.000 0.271 393 P C -0.672 176.566 177.300 -0.103 0.000 1.233 393 P CA 0.175 63.156 63.100 -0.198 0.000 0.764 393 P CB 0.447 32.116 31.700 -0.052 0.000 0.825 394 I N 3.564 124.096 120.570 -0.063 0.000 2.410 394 I HA 0.316 4.545 4.170 0.098 0.000 0.286 394 I C 1.476 177.591 176.117 -0.005 0.000 1.009 394 I CA -0.683 60.598 61.300 -0.031 0.000 1.111 394 I CB 2.380 40.364 38.000 -0.027 0.000 1.262 394 I HN 0.334 nan 8.210 nan 0.000 0.443 395 R N 5.332 125.832 120.500 -0.000 0.000 2.119 395 R HA 0.166 4.565 4.340 0.098 0.000 0.222 395 R C 0.448 176.756 176.300 0.013 0.000 1.088 395 R CA 0.410 56.515 56.100 0.008 0.000 0.984 395 R CB 0.197 30.501 30.300 0.006 0.000 0.884 395 R HN 0.518 nan 8.270 nan 0.000 0.447 396 L N 3.015 124.245 121.223 0.012 0.000 2.654 396 L HA 0.026 4.425 4.340 0.098 0.000 0.271 396 L C -1.649 175.238 176.870 0.028 0.000 1.169 396 L CA -1.205 53.646 54.840 0.018 0.000 0.947 396 L CB 0.364 42.433 42.059 0.018 0.000 1.232 396 L HN 0.027 nan 8.230 nan 0.000 0.486 397 P HA -0.243 nan 4.420 nan 0.000 0.216 397 P C 1.354 178.691 177.300 0.062 0.000 1.167 397 P CA 1.793 64.914 63.100 0.035 0.000 0.933 397 P CB 0.105 31.814 31.700 0.016 0.000 0.793 398 R N -1.412 119.123 120.500 0.057 0.000 2.081 398 R HA -0.050 4.349 4.340 0.098 0.000 0.235 398 R C 2.294 178.659 176.300 0.108 0.000 1.131 398 R CA 1.847 58.002 56.100 0.090 0.000 0.960 398 R CB -1.392 28.950 30.300 0.070 0.000 0.856 398 R HN 0.244 nan 8.270 nan 0.000 0.436 399 T N 1.108 115.704 114.554 0.070 0.000 2.904 399 T HA -0.105 4.304 4.350 0.098 0.000 0.267 399 T C 1.674 176.399 174.700 0.041 0.000 1.059 399 T CA 1.054 63.186 62.100 0.053 0.000 1.137 399 T CB 0.021 68.910 68.868 0.035 0.000 0.879 399 T HN 0.275 nan 8.240 nan 0.000 0.467 400 K N 0.430 120.860 120.400 0.050 0.000 2.062 400 K HA -0.153 4.226 4.320 0.098 0.000 0.205 400 K C 2.287 178.919 176.600 0.052 0.000 1.051 400 K CA 1.034 57.345 56.287 0.041 0.000 0.941 400 K CB -0.212 32.316 32.500 0.047 0.000 0.719 400 K HN 0.455 nan 8.250 nan 0.000 0.440 401 H N 0.553 119.621 119.070 -0.004 0.000 2.326 401 H HA -0.123 4.492 4.556 0.098 0.000 0.301 401 H C 2.170 177.484 175.328 -0.024 0.000 1.081 401 H CA 1.479 57.519 56.048 -0.012 0.000 1.334 401 H CB 0.074 29.834 29.762 -0.004 0.000 1.385 401 H HN 0.208 nan 8.280 nan 0.000 0.504 402 L N 1.138 122.329 121.223 -0.055 0.000 2.042 402 L HA -0.166 4.233 4.340 0.098 0.000 0.210 402 L C 2.542 179.312 176.870 -0.168 0.000 1.076 402 L CA 1.317 56.081 54.840 -0.128 0.000 0.749 402 L CB -0.973 41.086 42.059 0.000 0.000 0.893 402 L HN 0.311 nan 8.230 nan 0.000 0.432 403 L N -0.255 120.910 121.223 -0.097 0.000 2.093 403 L HA -0.170 4.229 4.340 0.098 0.000 0.208 403 L C 2.198 178.994 176.870 -0.123 0.000 1.085 403 L CA 1.644 56.437 54.840 -0.079 0.000 0.755 403 L CB -1.102 40.936 42.059 -0.035 0.000 0.904 403 L HN 0.353 nan 8.230 nan 0.000 0.435 404 N N -0.546 118.064 118.700 -0.150 0.000 2.120 404 N HA -0.139 4.660 4.740 0.098 0.000 0.188 404 N C 1.919 177.281 175.510 -0.246 0.000 1.024 404 N CA 1.650 54.603 53.050 -0.161 0.000 0.852 404 N CB -0.520 37.887 38.487 -0.133 0.000 1.003 404 N HN 0.273 nan 8.380 nan 0.000 0.424 405 V N 1.669 121.364 119.914 -0.364 0.000 2.343 405 V HA -0.172 4.007 4.120 0.098 0.000 0.247 405 V C 2.236 178.084 176.094 -0.409 0.000 1.051 405 V CA 1.186 63.248 62.300 -0.398 0.000 1.036 405 V CB -0.352 31.202 31.823 -0.448 0.000 0.654 405 V HN 0.237 nan 8.190 nan 0.000 0.451 406 I N 0.118 120.495 120.570 -0.321 0.000 2.202 406 I HA -0.186 4.043 4.170 0.098 0.000 0.242 406 I C 2.388 178.371 176.117 -0.223 0.000 1.091 406 I CA 1.319 62.452 61.300 -0.279 0.000 1.368 406 I CB -0.520 37.389 38.000 -0.152 0.000 1.058 406 I HN 0.335 nan 8.210 nan 0.000 0.410 407 N N 0.922 119.528 118.700 -0.157 0.000 2.149 407 N HA -0.199 4.600 4.740 0.098 0.000 0.188 407 N C 1.721 177.124 175.510 -0.179 0.000 1.019 407 N CA 1.419 54.396 53.050 -0.121 0.000 0.857 407 N CB -0.245 38.191 38.487 -0.085 0.000 0.997 407 N HN 0.467 nan 8.380 nan 0.000 0.426 408 E N 0.129 120.188 120.200 -0.235 0.000 2.072 408 E HA 0.008 4.417 4.350 0.098 0.000 0.190 408 E C 1.262 177.663 176.600 -0.332 0.000 0.982 408 E CA 0.640 56.892 56.400 -0.246 0.000 0.803 408 E CB 0.043 29.604 29.700 -0.233 0.000 0.755 408 E HN 0.375 nan 8.360 nan 0.000 0.453 409 N N -0.663 117.696 118.700 -0.568 0.000 2.409 409 N HA 0.029 4.828 4.740 0.098 0.000 0.174 409 N C 0.971 175.963 175.510 -0.864 0.000 1.037 409 N CA 0.805 53.331 53.050 -0.873 0.000 0.898 409 N CB 0.400 38.035 38.487 -1.419 0.000 1.010 409 N HN 0.156 nan 8.380 nan 0.000 0.445 410 F N -0.599 119.311 119.950 -0.066 0.000 2.834 410 F HA 0.318 4.904 4.527 0.098 0.000 0.332 410 F C 1.740 177.576 175.800 0.061 0.000 1.056 410 F CA -0.064 57.964 58.000 0.048 0.000 1.178 410 F CB 0.235 39.300 39.000 0.108 0.000 1.037 410 F HN -0.063 nan 8.300 nan 0.000 0.580 411 G N 1.919 110.772 108.800 0.088 0.000 2.629 411 G HA2 -0.436 3.583 3.960 0.098 0.000 0.313 411 G HA3 -0.436 3.583 3.960 0.098 0.000 0.313 411 G C 1.037 176.030 174.900 0.154 0.000 1.217 411 G CA 1.220 46.339 45.100 0.031 0.000 0.994 411 G HN 0.411 nan 8.290 nan 0.000 0.549 412 T N -0.352 114.305 114.554 0.172 0.000 3.122 412 T HA 0.606 5.015 4.350 0.098 0.000 0.250 412 T C 1.063 175.968 174.700 0.342 0.000 1.067 412 T CA 0.387 62.654 62.100 0.278 0.000 0.966 412 T CB -0.044 69.046 68.868 0.369 0.000 1.002 412 T HN 0.520 nan 8.240 nan 0.000 0.542 413 L N 1.736 123.173 121.223 0.356 0.000 2.395 413 L HA 0.656 5.055 4.340 0.098 0.000 0.269 413 L C 0.922 178.021 176.870 0.382 0.000 1.133 413 L CA -1.137 53.917 54.840 0.357 0.000 0.812 413 L CB 0.592 42.878 42.059 0.378 0.000 1.125 413 L HN 0.203 nan 8.230 nan 0.000 0.452 414 A N 2.454 125.423 122.820 0.249 0.000 2.366 414 A HA 0.626 5.004 4.320 0.098 0.000 0.249 414 A C -0.589 177.050 177.584 0.092 0.000 1.084 414 A CA 0.000 52.072 52.037 0.057 0.000 0.794 414 A CB 0.216 19.137 19.000 -0.132 0.000 1.034 414 A HN 0.605 nan 8.150 nan 0.000 0.491 415 F N -1.045 118.756 119.950 -0.248 0.000 2.789 415 F HA 0.679 5.265 4.527 0.098 0.000 0.319 415 F C -0.342 175.148 175.800 -0.517 0.000 1.168 415 F CA -1.198 56.509 58.000 -0.487 0.000 0.934 415 F CB 0.414 38.795 39.000 -1.032 0.000 1.375 415 F HN 0.872 nan 8.300 nan 0.000 0.480 416 C N -0.389 118.650 119.300 -0.435 0.000 3.108 416 C HA 0.632 5.151 4.460 0.098 0.000 0.321 416 C C 1.315 176.330 174.990 0.041 0.000 1.357 416 C CA -0.833 57.977 59.018 -0.347 0.000 1.562 416 C CB 1.941 29.247 27.740 -0.724 0.000 2.003 416 C HN 1.060 nan 8.230 nan 0.000 0.460 417 R N 0.232 120.796 120.500 0.107 0.000 2.073 417 R HA -0.065 4.334 4.340 0.098 0.000 0.234 417 R C 2.382 178.805 176.300 0.205 0.000 1.134 417 R CA 1.687 57.912 56.100 0.209 0.000 0.952 417 R CB -0.307 30.172 30.300 0.299 0.000 0.850 417 R HN 0.706 nan 8.270 nan 0.000 0.433 418 R N -0.263 120.319 120.500 0.136 0.000 2.117 418 R HA -0.181 4.218 4.340 0.098 0.000 0.243 418 R C 1.839 178.352 176.300 0.354 0.000 1.143 418 R CA 1.416 57.636 56.100 0.199 0.000 0.968 418 R CB -0.202 30.180 30.300 0.138 0.000 0.863 418 R HN 0.322 nan 8.270 nan 0.000 0.444 419 W N 0.607 121.951 121.300 0.074 0.000 2.519 419 W HA 0.019 4.738 4.660 0.098 0.000 0.266 419 W C 1.747 178.340 176.519 0.123 0.000 1.253 419 W CA 0.423 57.826 57.345 0.098 0.000 1.274 419 W CB -0.427 29.066 29.460 0.055 0.000 1.114 419 W HN 0.094 nan 8.180 nan 0.000 0.596 420 L N -0.598 120.778 121.223 0.256 0.000 2.162 420 L HA -0.106 4.293 4.340 0.098 0.000 0.205 420 L C 2.090 179.019 176.870 0.099 0.000 1.086 420 L CA 0.903 55.763 54.840 0.034 0.000 0.778 420 L CB -0.667 41.134 42.059 -0.431 0.000 0.928 420 L HN -0.202 nan 8.230 nan 0.000 0.446 421 D N 0.831 121.355 120.400 0.208 0.000 2.092 421 D HA -0.220 4.479 4.640 0.098 0.000 0.193 421 D C 2.093 178.492 176.300 0.165 0.000 0.994 421 D CA 1.530 55.672 54.000 0.236 0.000 0.828 421 D CB -0.330 40.608 40.800 0.231 0.000 0.963 421 D HN 0.369 nan 8.370 nan 0.000 0.450 422 R N 1.054 121.651 120.500 0.163 0.000 2.170 422 R HA -0.101 4.298 4.340 0.098 0.000 0.242 422 R C 1.946 178.291 176.300 0.075 0.000 1.145 422 R CA 0.967 57.135 56.100 0.112 0.000 0.984 422 R CB -0.707 29.656 30.300 0.106 0.000 0.869 422 R HN 0.231 nan 8.270 nan 0.000 0.455 423 L N 0.750 122.021 121.223 0.080 0.000 2.612 423 L HA 0.223 4.622 4.340 0.098 0.000 0.230 423 L C 0.950 177.852 176.870 0.053 0.000 1.140 423 L CA 0.536 55.399 54.840 0.039 0.000 0.896 423 L CB 0.100 42.165 42.059 0.009 0.000 1.065 423 L HN 0.699 nan 8.230 nan 0.000 0.447 424 G N -0.413 108.434 108.800 0.080 0.000 2.159 424 G HA2 -0.214 3.805 3.960 0.098 0.000 0.256 424 G HA3 -0.214 3.805 3.960 0.098 0.000 0.256 424 G C 0.137 175.110 174.900 0.123 0.000 0.977 424 G CA -0.199 44.953 45.100 0.087 0.000 0.652 424 G HN 0.326 nan 8.290 nan 0.000 0.531 425 E N 0.683 120.979 120.200 0.159 0.000 2.313 425 E HA 0.624 5.033 4.350 0.098 0.000 0.272 425 E C 0.441 177.262 176.600 0.368 0.000 1.038 425 E CA 0.512 57.057 56.400 0.242 0.000 0.863 425 E CB 1.687 31.494 29.700 0.178 0.000 1.060 425 E HN 0.855 nan 8.360 nan 0.000 0.402 426 S N 0.237 116.129 115.700 0.321 0.000 2.550 426 S HA 0.437 4.966 4.470 0.098 0.000 0.270 426 S C -0.763 173.871 174.600 0.057 0.000 1.145 426 S CA -1.105 57.190 58.200 0.160 0.000 0.852 426 S CB 1.527 64.773 63.200 0.077 0.000 1.119 426 S HN 0.487 nan 8.310 nan 0.000 0.465 427 K N 0.356 120.672 120.400 -0.141 0.000 3.150 427 K HA -0.217 4.162 4.320 0.098 0.000 0.267 427 K C -0.288 176.292 176.600 -0.034 0.000 1.028 427 K CA 1.273 57.493 56.287 -0.112 0.000 0.753 427 K CB -2.327 30.156 32.500 -0.028 0.000 1.288 427 K HN 0.876 nan 8.250 nan 0.000 0.473 428 Y N -3.285 117.036 120.300 0.035 0.000 2.430 428 Y HA 0.309 4.918 4.550 0.098 0.000 0.248 428 Y C 1.451 177.359 175.900 0.013 0.000 1.108 428 Y CA -0.537 57.584 58.100 0.034 0.000 1.264 428 Y CB -0.179 38.309 38.460 0.046 0.000 1.172 428 Y HN 0.066 nan 8.280 nan 0.000 0.520 429 L N -0.052 121.132 121.223 -0.065 0.000 2.021 429 L HA -0.282 4.117 4.340 0.098 0.000 0.215 429 L C 2.536 179.438 176.870 0.054 0.000 1.074 429 L CA 2.345 57.194 54.840 0.016 0.000 0.760 429 L CB -0.467 41.540 42.059 -0.086 0.000 0.889 429 L HN 0.383 nan 8.230 nan 0.000 0.433 430 M N -0.215 119.405 119.600 0.033 0.000 2.132 430 M HA -0.115 4.424 4.480 0.098 0.000 0.263 430 M C 2.266 178.599 176.300 0.054 0.000 1.065 430 M CA 2.025 57.347 55.300 0.037 0.000 1.122 430 M CB -0.490 32.124 32.600 0.024 0.000 1.365 430 M HN 0.199 nan 8.290 nan 0.000 0.411 431 A N -0.167 122.700 122.820 0.079 0.000 1.877 431 A HA -0.142 4.237 4.320 0.098 0.000 0.216 431 A C 2.102 179.726 177.584 0.068 0.000 1.186 431 A CA 1.798 53.883 52.037 0.079 0.000 0.620 431 A CB -1.262 17.804 19.000 0.110 0.000 0.822 431 A HN 0.540 nan 8.150 nan 0.000 0.443 432 L N 0.109 121.380 121.223 0.082 0.000 2.127 432 L HA -0.147 4.252 4.340 0.098 0.000 0.211 432 L C 2.240 179.122 176.870 0.021 0.000 1.089 432 L CA 2.552 57.404 54.840 0.019 0.000 0.757 432 L CB -0.620 41.410 42.059 -0.048 0.000 0.899 432 L HN 0.512 nan 8.230 nan 0.000 0.434 433 K N -0.976 119.450 120.400 0.043 0.000 2.097 433 K HA -0.164 4.215 4.320 0.098 0.000 0.205 433 K C 1.862 178.490 176.600 0.047 0.000 1.050 433 K CA 1.271 57.590 56.287 0.053 0.000 0.938 433 K CB -0.031 32.499 32.500 0.050 0.000 0.718 433 K HN 0.381 nan 8.250 nan 0.000 0.442 434 N N 1.272 119.996 118.700 0.041 0.000 2.084 434 N HA -0.165 4.634 4.740 0.098 0.000 0.190 434 N C 1.916 177.447 175.510 0.035 0.000 1.030 434 N CA 1.157 54.227 53.050 0.034 0.000 0.849 434 N CB -0.323 38.182 38.487 0.031 0.000 1.012 434 N HN 0.197 nan 8.380 nan 0.000 0.423 435 L N 0.195 121.443 121.223 0.042 0.000 2.046 435 L HA -0.187 4.212 4.340 0.098 0.000 0.208 435 L C 2.464 179.370 176.870 0.060 0.000 1.077 435 L CA 0.881 55.750 54.840 0.049 0.000 0.747 435 L CB -0.424 41.673 42.059 0.063 0.000 0.896 435 L HN 0.224 nan 8.230 nan 0.000 0.432 436 C N -0.201 119.142 119.300 0.070 0.000 2.453 436 C HA -0.149 4.370 4.460 0.098 0.000 0.277 436 C C 2.450 177.467 174.990 0.045 0.000 1.262 436 C CA 0.551 59.615 59.018 0.076 0.000 1.718 436 C CB -0.742 27.061 27.740 0.106 0.000 2.031 436 C HN 0.556 nan 8.230 nan 0.000 0.480 437 D N 0.756 121.178 120.400 0.038 0.000 2.144 437 D HA -0.077 4.622 4.640 0.098 0.000 0.199 437 D C 1.985 178.296 176.300 0.018 0.000 0.984 437 D CA 0.981 54.996 54.000 0.024 0.000 0.834 437 D CB -0.432 40.380 40.800 0.021 0.000 0.955 437 D HN 0.462 nan 8.370 nan 0.000 0.465 438 L N -0.181 121.054 121.223 0.021 0.000 2.362 438 L HA -0.022 4.377 4.340 0.098 0.000 0.219 438 L C 1.600 178.479 176.870 0.014 0.000 1.134 438 L CA 0.883 55.730 54.840 0.013 0.000 0.807 438 L CB -0.222 41.843 42.059 0.010 0.000 0.927 438 L HN 0.191 nan 8.230 nan 0.000 0.447 439 G N -0.544 108.270 108.800 0.023 0.000 2.141 439 G HA2 -0.278 3.741 3.960 0.098 0.000 0.242 439 G HA3 -0.278 3.741 3.960 0.098 0.000 0.242 439 G C 0.707 175.628 174.900 0.036 0.000 0.982 439 G CA 0.345 45.459 45.100 0.024 0.000 0.662 439 G HN 0.352 nan 8.290 nan 0.000 0.527 440 I N -0.601 119.995 120.570 0.043 0.000 2.703 440 I HA 0.154 4.383 4.170 0.098 0.000 0.259 440 I C 0.934 177.110 176.117 0.099 0.000 1.151 440 I CA 0.704 62.036 61.300 0.054 0.000 1.470 440 I CB 0.249 38.270 38.000 0.035 0.000 1.112 440 I HN 0.074 nan 8.210 nan 0.000 0.437 441 V N 0.995 120.979 119.914 0.116 0.000 2.769 441 V HA 0.349 4.528 4.120 0.098 0.000 0.312 441 V C -1.066 175.111 176.094 0.137 0.000 1.061 441 V CA -0.800 61.606 62.300 0.178 0.000 0.931 441 V CB 2.299 34.260 31.823 0.230 0.000 1.010 441 V HN 0.041 nan 8.190 nan 0.000 0.433 442 D N 4.302 124.785 120.400 0.139 0.000 2.375 442 D HA 0.431 5.130 4.640 0.098 0.000 0.247 442 D C -2.747 173.467 176.300 -0.143 0.000 1.061 442 D CA -1.165 52.815 54.000 -0.034 0.000 0.834 442 D CB 2.748 43.489 40.800 -0.100 0.000 1.247 442 D HN 0.294 nan 8.370 nan 0.000 0.489 443 P HA 0.254 nan 4.420 nan 0.000 0.288 443 P C -1.115 175.766 177.300 -0.698 0.000 1.267 443 P CA -0.435 62.422 63.100 -0.405 0.000 0.815 443 P CB 0.692 32.275 31.700 -0.195 0.000 0.989 444 Y N 3.461 123.517 120.300 -0.407 0.000 2.787 444 Y HA 0.283 4.892 4.550 0.098 0.000 0.352 444 Y C -1.867 173.854 175.900 -0.299 0.000 1.027 444 Y CA -2.283 55.643 58.100 -0.290 0.000 1.219 444 Y CB 1.262 39.498 38.460 -0.375 0.000 1.110 444 Y HN 0.290 nan 8.280 nan 0.000 0.614 445 P HA 0.167 nan 4.420 nan 0.000 0.274 445 P C -2.728 174.518 177.300 -0.091 0.000 1.237 445 P CA -1.801 61.222 63.100 -0.128 0.000 0.793 445 P CB 0.993 32.630 31.700 -0.106 0.000 0.977 446 P HA 0.096 nan 4.420 nan 0.000 0.266 446 P C -0.568 176.633 177.300 -0.165 0.000 1.195 446 P CA 0.729 63.771 63.100 -0.097 0.000 0.768 446 P CB 0.202 31.891 31.700 -0.019 0.000 0.838 447 L N 3.821 124.896 121.223 -0.245 0.000 2.276 447 L HA 0.425 4.823 4.340 0.098 0.000 0.286 447 L C -0.477 176.179 176.870 -0.358 0.000 1.024 447 L CA -0.521 54.129 54.840 -0.316 0.000 0.826 447 L CB 0.746 42.576 42.059 -0.381 0.000 1.211 447 L HN 0.364 nan 8.230 nan 0.000 0.422 448 c N 1.029 119.354 118.600 -0.458 0.000 2.507 448 c HA 0.447 5.076 4.570 0.098 0.000 0.319 448 c C 0.502 174.258 174.090 -0.556 0.000 1.208 448 c CA -0.895 55.162 56.329 -0.453 0.000 1.619 448 c CB 1.891 44.170 42.510 -0.384 0.000 2.230 448 c HN 0.706 nan 8.230 nan 0.000 0.492 449 D N 0.193 120.415 120.400 -0.298 0.000 2.403 449 D HA 0.344 5.043 4.640 0.098 0.000 0.278 449 D C 0.124 176.396 176.300 -0.047 0.000 1.230 449 D CA -0.145 53.765 54.000 -0.150 0.000 1.062 449 D CB 0.536 41.267 40.800 -0.115 0.000 1.119 449 D HN 0.470 nan 8.370 nan 0.000 0.557 450 I N 0.679 121.258 120.570 0.015 0.000 2.836 450 I HA -0.025 4.204 4.170 0.098 0.000 0.285 450 I C 1.210 177.308 176.117 -0.032 0.000 1.174 450 I CA -0.084 61.238 61.300 0.037 0.000 1.405 450 I CB 0.511 38.517 38.000 0.009 0.000 1.385 450 I HN 0.222 nan 8.210 nan 0.000 0.594 451 K N 3.298 123.686 120.400 -0.020 0.000 2.436 451 K HA 0.108 4.487 4.320 0.098 0.000 0.275 451 K C 0.896 177.440 176.600 -0.094 0.000 0.999 451 K CA 0.942 57.196 56.287 -0.056 0.000 0.980 451 K CB 0.356 32.837 32.500 -0.031 0.000 0.919 451 K HN 0.910 nan 8.250 nan 0.000 0.484 452 G N 1.864 110.579 108.800 -0.143 0.000 2.225 452 G HA2 -0.306 3.713 3.960 0.098 0.000 0.254 452 G HA3 -0.306 3.713 3.960 0.098 0.000 0.254 452 G C 0.022 174.656 174.900 -0.445 0.000 0.988 452 G CA 0.466 45.441 45.100 -0.208 0.000 0.625 452 G HN 0.881 nan 8.290 nan 0.000 0.527 453 S N -0.418 115.043 115.700 -0.398 0.000 2.652 453 S HA 0.770 5.299 4.470 0.098 0.000 0.270 453 S C -0.350 173.880 174.600 -0.615 0.000 1.243 453 S CA -0.622 57.281 58.200 -0.495 0.000 0.999 453 S CB 1.425 64.484 63.200 -0.235 0.000 0.973 453 S HN 0.515 nan 8.310 nan 0.000 0.544 454 Y N 0.180 120.417 120.300 -0.106 0.000 2.393 454 Y HA 0.570 5.179 4.550 0.098 0.000 0.341 454 Y C 0.630 176.454 175.900 -0.127 0.000 0.988 454 Y CA -0.827 57.208 58.100 -0.108 0.000 1.078 454 Y CB 2.367 40.806 38.460 -0.035 0.000 1.203 454 Y HN 0.908 nan 8.280 nan 0.000 0.453 455 T N -0.226 114.336 114.554 0.013 0.000 2.876 455 T HA 0.939 5.348 4.350 0.098 0.000 0.289 455 T C -0.700 173.962 174.700 -0.063 0.000 1.014 455 T CA -0.805 61.282 62.100 -0.021 0.000 0.986 455 T CB 1.829 70.675 68.868 -0.036 0.000 1.021 455 T HN 0.850 nan 8.240 nan 0.000 0.458 456 A N 1.935 124.724 122.820 -0.052 0.000 2.469 456 A HA 0.872 5.251 4.320 0.098 0.000 0.299 456 A C -0.846 176.618 177.584 -0.200 0.000 1.098 456 A CA -0.885 51.059 52.037 -0.155 0.000 0.737 456 A CB 2.131 21.053 19.000 -0.130 0.000 1.312 456 A HN 1.048 nan 8.150 nan 0.000 0.414 457 Q N 0.397 119.917 119.800 -0.467 0.000 2.377 457 Q HA 0.711 5.110 4.340 0.098 0.000 0.279 457 Q C -2.350 173.081 176.000 -0.948 0.000 1.049 457 Q CA -0.457 54.939 55.803 -0.679 0.000 0.825 457 Q CB 1.814 30.083 28.738 -0.781 0.000 1.401 457 Q HN 0.630 nan 8.270 nan 0.000 0.404 458 F N 0.974 120.662 119.950 -0.438 0.000 2.588 458 F HA 0.456 5.042 4.527 0.098 0.000 0.314 458 F C -0.580 175.030 175.800 -0.317 0.000 1.134 458 F CA -0.460 57.327 58.000 -0.355 0.000 0.961 458 F CB 2.415 41.242 39.000 -0.288 0.000 1.239 458 F HN 0.616 nan 8.300 nan 0.000 0.448 459 E N 2.324 122.456 120.200 -0.114 0.000 2.356 459 E HA 0.494 4.903 4.350 0.098 0.000 0.275 459 E C -1.869 174.637 176.600 -0.157 0.000 0.904 459 E CA -0.655 55.676 56.400 -0.115 0.000 0.757 459 E CB 1.826 31.452 29.700 -0.124 0.000 1.232 459 E HN 0.633 nan 8.360 nan 0.000 0.442 460 H N 0.683 119.766 119.070 0.021 0.000 3.012 460 H HA 0.336 4.952 4.556 0.099 0.000 0.367 460 H C -1.109 174.171 175.328 -0.079 0.000 1.211 460 H CA -0.509 55.525 56.048 -0.024 0.000 1.139 460 H CB 2.301 32.049 29.762 -0.024 0.000 1.838 460 H HN 0.416 nan 8.280 nan 0.000 0.550 461 T N 3.850 118.438 114.554 0.057 0.000 2.799 461 T HA 0.495 4.904 4.350 0.098 0.000 0.286 461 T C 0.682 175.314 174.700 -0.113 0.000 0.973 461 T CA -0.628 61.444 62.100 -0.048 0.000 1.035 461 T CB 0.152 68.993 68.868 -0.045 0.000 0.932 461 T HN 0.433 nan 8.240 nan 0.000 0.469 462 I N 0.838 121.327 120.570 -0.135 0.000 2.569 462 I HA 0.658 4.887 4.170 0.098 0.000 0.296 462 I C -1.231 174.741 176.117 -0.241 0.000 1.028 462 I CA -1.387 59.803 61.300 -0.185 0.000 1.082 462 I CB 1.580 39.498 38.000 -0.136 0.000 1.264 462 I HN 0.416 nan 8.210 nan 0.000 0.429 463 L N 6.374 127.391 121.223 -0.343 0.000 2.280 463 L HA 0.436 4.835 4.340 0.098 0.000 0.287 463 L C -0.309 176.341 176.870 -0.366 0.000 1.023 463 L CA -0.620 53.942 54.840 -0.464 0.000 0.819 463 L CB 1.600 43.214 42.059 -0.743 0.000 1.212 463 L HN 0.584 nan 8.230 nan 0.000 0.420 464 L N 4.743 125.860 121.223 -0.177 0.000 2.466 464 L HA 0.316 4.715 4.340 0.098 0.000 0.248 464 L C 0.540 177.414 176.870 0.005 0.000 1.240 464 L CA -0.264 54.593 54.840 0.029 0.000 1.180 464 L CB -0.530 41.619 42.059 0.151 0.000 1.413 464 L HN 0.599 nan 8.230 nan 0.000 0.406 465 R N 1.383 121.766 120.500 -0.194 0.000 2.594 465 R HA 0.096 4.494 4.340 0.098 0.000 0.272 465 R C -1.313 175.030 176.300 0.072 0.000 1.074 465 R CA -1.466 54.530 56.100 -0.175 0.000 1.105 465 R CB 0.280 30.305 30.300 -0.458 0.000 1.008 465 R HN 0.081 nan 8.270 nan 0.000 0.472 466 P HA -0.220 nan 4.420 nan 0.000 0.217 466 P C 0.990 178.294 177.300 0.006 0.000 1.151 466 P CA 1.678 64.812 63.100 0.057 0.000 0.849 466 P CB 0.166 31.922 31.700 0.094 0.000 0.787 467 T N -5.317 109.246 114.554 0.015 0.000 3.057 467 T HA 0.124 4.533 4.350 0.098 0.000 0.254 467 T C 0.952 175.634 174.700 -0.030 0.000 1.094 467 T CA 0.496 62.572 62.100 -0.039 0.000 1.088 467 T CB -1.136 67.708 68.868 -0.041 0.000 0.934 467 T HN 0.300 nan 8.240 nan 0.000 0.497 468 C N -0.650 118.642 119.300 -0.014 0.000 3.266 468 C HA 0.752 5.271 4.460 0.098 0.000 0.369 468 C C -1.698 172.895 174.990 -0.662 0.000 1.580 468 C CA -1.618 57.219 59.018 -0.301 0.000 1.165 468 C CB 1.238 28.801 27.740 -0.295 0.000 1.835 468 C HN 0.407 nan 8.230 nan 0.000 0.433 469 K N 1.062 120.922 120.400 -0.901 0.000 2.394 469 K HA 0.548 4.927 4.320 0.098 0.000 0.260 469 K C -0.903 175.412 176.600 -0.476 0.000 0.967 469 K CA 0.186 56.015 56.287 -0.763 0.000 0.855 469 K CB 1.081 33.049 32.500 -0.886 0.000 1.101 469 K HN 0.845 nan 8.250 nan 0.000 0.433 470 E N 4.224 124.176 120.200 -0.412 0.000 2.129 470 E HA 0.176 4.585 4.350 0.098 0.000 0.268 470 E C -1.055 175.360 176.600 -0.309 0.000 0.900 470 E CA -0.817 55.374 56.400 -0.347 0.000 0.755 470 E CB 1.393 30.877 29.700 -0.360 0.000 1.117 470 E HN 0.343 nan 8.360 nan 0.000 0.410 471 V N 6.419 126.163 119.914 -0.284 0.000 2.153 471 V HA -0.011 4.168 4.120 0.098 0.000 0.250 471 V C 1.422 177.349 176.094 -0.279 0.000 1.334 471 V CA -0.032 62.092 62.300 -0.293 0.000 1.249 471 V CB 0.199 31.811 31.823 -0.351 0.000 1.371 471 V HN 0.723 nan 8.190 nan 0.000 0.498 472 V N 4.167 123.944 119.914 -0.230 0.000 2.453 472 V HA -0.199 3.980 4.120 0.098 0.000 0.252 472 V C 2.231 178.244 176.094 -0.135 0.000 1.068 472 V CA 2.783 64.987 62.300 -0.160 0.000 1.070 472 V CB 0.163 31.917 31.823 -0.115 0.000 0.664 472 V HN 0.951 nan 8.190 nan 0.000 0.461 473 S N -0.401 115.208 115.700 -0.151 0.000 2.671 473 S HA 0.169 4.698 4.470 0.098 0.000 0.220 473 S C 0.878 175.360 174.600 -0.197 0.000 0.951 473 S CA -0.285 57.856 58.200 -0.099 0.000 0.932 473 S CB -0.373 62.835 63.200 0.013 0.000 0.777 473 S HN 0.578 nan 8.310 nan 0.000 0.508 474 R N 1.695 121.957 120.500 -0.397 0.000 2.491 474 R HA 0.579 4.978 4.340 0.098 0.000 0.283 474 R C 0.442 176.598 176.300 -0.239 0.000 1.072 474 R CA 0.614 56.431 56.100 -0.472 0.000 1.048 474 R CB 0.132 30.181 30.300 -0.417 0.000 0.983 474 R HN 0.336 nan 8.270 nan 0.000 0.450 475 G N 1.066 109.727 108.800 -0.230 0.000 3.105 475 G HA2 0.143 4.162 3.960 0.098 0.000 0.277 475 G HA3 0.143 4.162 3.960 0.098 0.000 0.277 475 G C -0.458 174.372 174.900 -0.115 0.000 1.375 475 G CA -0.429 44.579 45.100 -0.153 0.000 0.962 475 G HN 0.596 nan 8.290 nan 0.000 0.541 476 D N -0.366 119.995 120.400 -0.066 0.000 2.183 476 D HA -0.083 4.616 4.640 0.098 0.000 0.203 476 D C 1.967 178.255 176.300 -0.021 0.000 0.969 476 D CA 1.512 55.490 54.000 -0.037 0.000 0.842 476 D CB 0.182 40.974 40.800 -0.015 0.000 0.957 476 D HN 0.442 nan 8.370 nan 0.000 0.484 477 D N -0.590 119.799 120.400 -0.018 0.000 2.097 477 D HA -0.120 4.579 4.640 0.098 0.000 0.197 477 D C 0.982 177.384 176.300 0.169 0.000 0.984 477 D CA 1.299 55.337 54.000 0.064 0.000 0.826 477 D CB -0.379 40.483 40.800 0.103 0.000 0.973 477 D HN 0.428 nan 8.370 nan 0.000 0.460 478 Y N 0.000 120.316 120.300 0.026 0.000 2.660 478 Y HA 0.000 4.609 4.550 0.099 0.000 0.201 478 Y CA 0.000 58.134 58.100 0.056 0.000 1.940 478 Y CB 0.000 38.468 38.460 0.013 0.000 1.050 478 Y HN 0.000 nan 8.280 nan 0.000 0.758