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 2adu_1_A DATA FIRST_RESID 110 DATA SEQUENCE KVQTDPPSVP ICDLYPNGVF PKGQECEYPX XXXXXXXXXX XXXEEKKALD 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 0.000 176.558 176.600 -0.070 0.000 0.988 110 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 110 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 111 V N 2.490 122.375 119.914 -0.048 0.000 2.443 111 V HA 0.274 4.396 4.120 0.004 0.000 0.293 111 V C -0.499 175.578 176.094 -0.027 0.000 1.021 111 V CA -0.641 61.632 62.300 -0.044 0.000 0.848 111 V CB 1.175 32.979 31.823 -0.032 0.000 0.998 111 V HN 0.678 nan 8.190 nan 0.000 0.424 112 Q N 3.635 123.422 119.800 -0.022 0.000 2.342 112 Q HA 0.061 4.403 4.340 0.004 0.000 0.330 112 Q C 0.562 176.555 176.000 -0.011 0.000 1.117 112 Q CA 0.776 56.573 55.803 -0.011 0.000 1.010 112 Q CB 0.631 29.373 28.738 0.006 0.000 1.204 112 Q HN 1.020 nan 8.270 nan 0.000 0.400 113 T N 0.304 114.846 114.554 -0.020 0.000 2.824 113 T HA 0.158 4.510 4.350 0.004 0.000 0.277 113 T C 0.763 175.452 174.700 -0.018 0.000 0.975 113 T CA -0.381 61.708 62.100 -0.019 0.000 0.966 113 T CB 0.800 69.651 68.868 -0.028 0.000 1.054 113 T HN 0.680 nan 8.240 nan 0.000 0.533 114 D N 1.409 121.809 120.400 -0.001 0.000 2.173 114 D HA -0.060 4.583 4.640 0.004 0.000 0.205 114 D C -1.344 174.948 176.300 -0.014 0.000 1.002 114 D CA 0.741 54.755 54.000 0.024 0.000 0.881 114 D CB -1.347 39.482 40.800 0.049 0.000 1.062 114 D HN 0.511 nan 8.370 nan 0.000 0.459 115 P HA 0.215 nan 4.420 nan 0.000 0.275 115 P C -2.588 174.547 177.300 -0.277 0.000 1.276 115 P CA -1.031 61.953 63.100 -0.192 0.000 0.782 115 P CB 0.482 32.141 31.700 -0.068 0.000 0.851 116 P HA -0.123 nan 4.420 nan 0.000 0.265 116 P C 0.737 177.927 177.300 -0.184 0.000 1.167 116 P CA 0.961 63.909 63.100 -0.254 0.000 0.760 116 P CB 0.154 31.680 31.700 -0.289 0.000 0.783 117 S N -0.385 115.255 115.700 -0.100 0.000 2.298 117 S HA 0.039 4.511 4.470 0.004 0.000 0.249 117 S C -0.060 174.518 174.600 -0.038 0.000 0.952 117 S CA -0.320 57.839 58.200 -0.068 0.000 1.557 117 S CB -0.253 62.910 63.200 -0.062 0.000 1.218 117 S HN 0.122 nan 8.310 nan 0.000 0.613 118 V N 4.290 124.187 119.914 -0.028 0.000 2.353 118 V HA 0.459 4.582 4.120 0.004 0.000 0.264 118 V C -2.518 173.584 176.094 0.013 0.000 1.049 118 V CA -1.735 60.561 62.300 -0.007 0.000 0.896 118 V CB 0.377 32.196 31.823 -0.006 0.000 1.025 118 V HN 0.192 nan 8.190 nan 0.000 0.475 119 P HA 0.014 nan 4.420 nan 0.000 0.266 119 P C 1.123 178.476 177.300 0.088 0.000 1.186 119 P CA 0.031 63.153 63.100 0.036 0.000 0.767 119 P CB 0.532 32.251 31.700 0.032 0.000 0.820 120 I N 1.677 122.304 120.570 0.094 0.000 2.454 120 I HA -0.184 3.988 4.170 0.004 0.000 0.254 120 I C 2.105 178.478 176.117 0.426 0.000 1.156 120 I CA 1.503 62.923 61.300 0.200 0.000 1.433 120 I CB -1.880 36.126 38.000 0.010 0.000 1.082 120 I HN 0.483 nan 8.210 nan 0.000 0.432 121 C N -0.671 118.816 119.300 0.311 0.000 2.481 121 C HA 0.052 4.515 4.460 0.004 0.000 0.275 121 C C 1.845 176.998 174.990 0.272 0.000 1.419 121 C CA -0.090 59.199 59.018 0.451 0.000 1.773 121 C CB -0.872 27.051 27.740 0.305 0.000 1.862 121 C HN 0.371 nan 8.230 nan 0.000 0.530 122 D N 0.971 121.475 120.400 0.173 0.000 2.349 122 D HA 0.138 4.780 4.640 0.004 0.000 0.215 122 D C 1.804 178.131 176.300 0.046 0.000 1.016 122 D CA 0.635 54.687 54.000 0.086 0.000 0.870 122 D CB 0.074 40.903 40.800 0.048 0.000 0.917 122 D HN 0.581 nan 8.370 nan 0.000 0.524 123 L N -0.837 120.433 121.223 0.077 0.000 2.616 123 L HA 0.084 4.427 4.340 0.004 0.000 0.229 123 L C -0.118 176.500 176.870 -0.420 0.000 1.110 123 L CA 0.254 55.015 54.840 -0.131 0.000 0.884 123 L CB 0.399 42.389 42.059 -0.115 0.000 1.115 123 L HN -0.078 nan 8.230 nan 0.000 0.481 124 Y N -1.332 119.005 120.300 0.062 0.000 2.535 124 Y HA 0.281 4.834 4.550 0.005 0.000 0.351 124 Y C -1.803 174.009 175.900 -0.147 0.000 1.050 124 Y CA -1.743 56.307 58.100 -0.084 0.000 1.168 124 Y CB 0.459 38.769 38.460 -0.249 0.000 1.116 124 Y HN -0.097 nan 8.280 nan 0.000 0.654 125 P HA -0.239 nan 4.420 nan 0.000 0.217 125 P C 1.176 178.454 177.300 -0.036 0.000 1.148 125 P CA 1.805 64.897 63.100 -0.014 0.000 0.834 125 P CB 0.302 31.988 31.700 -0.024 0.000 0.783 126 N N -1.631 117.034 118.700 -0.057 0.000 2.494 126 N HA -0.026 4.717 4.740 0.004 0.000 0.182 126 N C 1.412 176.849 175.510 -0.123 0.000 1.076 126 N CA 1.312 54.320 53.050 -0.069 0.000 0.908 126 N CB -0.693 37.762 38.487 -0.053 0.000 0.967 126 N HN 0.222 nan 8.380 nan 0.000 0.449 127 G N -0.106 108.554 108.800 -0.235 0.000 2.176 127 G HA2 -0.259 3.704 3.960 0.004 0.000 0.253 127 G HA3 -0.259 3.704 3.960 0.004 0.000 0.253 127 G C -0.249 174.322 174.900 -0.549 0.000 0.979 127 G CA 0.249 45.142 45.100 -0.345 0.000 0.641 127 G HN 0.289 nan 8.290 nan 0.000 0.530 128 V N 1.599 121.226 119.914 -0.478 0.000 2.383 128 V HA 0.689 4.811 4.120 0.004 0.000 0.275 128 V C 0.044 175.785 176.094 -0.588 0.000 1.036 128 V CA -0.478 61.609 62.300 -0.356 0.000 0.889 128 V CB 0.838 32.578 31.823 -0.139 0.000 0.985 128 V HN 0.203 nan 8.190 nan 0.000 0.459 129 F N 5.041 124.891 119.950 -0.167 0.000 2.458 129 F HA 0.572 5.101 4.527 0.003 0.000 0.330 129 F C -1.881 173.747 175.800 -0.286 0.000 1.082 129 F CA -2.858 54.898 58.000 -0.407 0.000 0.995 129 F CB 0.929 39.740 39.000 -0.314 0.000 1.170 129 F HN 0.319 nan 8.300 nan 0.000 0.478 130 P HA -0.033 nan 4.420 nan 0.000 0.263 130 P C -0.796 176.495 177.300 -0.014 0.000 1.175 130 P CA 0.190 63.255 63.100 -0.058 0.000 0.761 130 P CB 0.418 32.094 31.700 -0.041 0.000 0.794 131 K N 1.703 122.095 120.400 -0.014 0.000 2.098 131 K HA 0.478 4.800 4.320 0.004 0.000 0.261 131 K C 1.031 177.598 176.600 -0.055 0.000 0.987 131 K CA -0.627 55.643 56.287 -0.027 0.000 0.916 131 K CB 0.956 33.434 32.500 -0.037 0.000 1.039 131 K HN 0.524 nan 8.250 nan 0.000 0.455 132 G N 0.429 109.178 108.800 -0.085 0.000 2.494 132 G HA2 -0.015 3.948 3.960 0.004 0.000 0.270 132 G HA3 -0.015 3.948 3.960 0.004 0.000 0.270 132 G C -0.670 174.147 174.900 -0.138 0.000 1.423 132 G CA -0.302 44.725 45.100 -0.121 0.000 1.055 132 G HN 0.626 nan 8.290 nan 0.000 0.536 133 Q N -0.140 119.556 119.800 -0.174 0.000 2.313 133 Q HA 0.157 4.499 4.340 0.004 0.000 0.266 133 Q C -0.619 175.271 176.000 -0.183 0.000 0.989 133 Q CA 0.295 55.998 55.803 -0.168 0.000 0.890 133 Q CB 0.362 28.987 28.738 -0.189 0.000 1.200 133 Q HN 0.459 nan 8.270 nan 0.000 0.396 134 E N 3.557 123.661 120.200 -0.161 0.000 2.113 134 E HA 0.330 4.683 4.350 0.004 0.000 0.273 134 E C -1.137 175.355 176.600 -0.180 0.000 0.924 134 E CA -0.618 55.675 56.400 -0.179 0.000 0.764 134 E CB 1.367 30.980 29.700 -0.145 0.000 1.104 134 E HN 0.570 nan 8.360 nan 0.000 0.406 135 C N 2.107 121.268 119.300 -0.232 0.000 2.667 135 C HA 0.296 4.759 4.460 0.004 0.000 0.323 135 C C 0.057 174.877 174.990 -0.283 0.000 1.214 135 C CA -0.834 58.049 59.018 -0.225 0.000 1.721 135 C CB 1.173 28.776 27.740 -0.228 0.000 2.275 135 C HN 0.808 nan 8.230 nan 0.000 0.491 136 E N 0.981 121.059 120.200 -0.203 0.000 2.266 136 E HA 0.357 4.710 4.350 0.004 0.000 0.277 136 E C -1.400 175.096 176.600 -0.174 0.000 1.018 136 E CA -0.281 56.022 56.400 -0.163 0.000 0.840 136 E CB 0.515 30.179 29.700 -0.061 0.000 1.082 136 E HN 0.594 nan 8.360 nan 0.000 0.395 137 Y N 2.707 122.967 120.300 -0.066 0.000 2.702 137 Y HA 0.019 4.568 4.550 -0.001 0.000 0.336 137 Y C -1.147 174.720 175.900 -0.055 0.000 1.235 137 Y CA -0.919 57.142 58.100 -0.065 0.000 1.492 137 Y CB -0.139 38.284 38.460 -0.060 0.000 1.308 137 Y HN 0.570 nan 8.280 nan 0.000 0.589 154 E N 0.730 120.944 120.200 0.023 0.000 1.997 154 E HA -0.185 4.168 4.350 0.004 0.000 0.201 154 E C 1.383 178.004 176.600 0.035 0.000 1.011 154 E CA 1.236 57.651 56.400 0.026 0.000 0.847 154 E CB -0.038 29.674 29.700 0.019 0.000 0.787 154 E HN 0.124 nan 8.360 nan 0.000 0.472 155 K N 0.575 120.994 120.400 0.032 0.000 2.442 155 K HA -0.152 4.170 4.320 0.004 0.000 0.200 155 K C 1.859 178.494 176.600 0.058 0.000 1.045 155 K CA 0.705 57.017 56.287 0.042 0.000 0.937 155 K CB -0.090 32.427 32.500 0.030 0.000 0.757 155 K HN 0.086 nan 8.250 nan 0.000 0.474 156 K N 0.463 120.894 120.400 0.052 0.000 2.242 156 K HA 0.113 4.436 4.320 0.004 0.000 0.200 156 K C 1.770 178.412 176.600 0.070 0.000 1.050 156 K CA 0.781 57.104 56.287 0.059 0.000 0.981 156 K CB 0.195 32.721 32.500 0.043 0.000 0.795 156 K HN -0.025 nan 8.250 nan 0.000 0.477 157 A N 1.555 124.410 122.820 0.058 0.000 1.898 157 A HA -0.123 4.200 4.320 0.004 0.000 0.216 157 A C 2.121 179.748 177.584 0.071 0.000 1.181 157 A CA 1.105 53.175 52.037 0.055 0.000 0.620 157 A CB -0.545 18.479 19.000 0.040 0.000 0.819 157 A HN 0.275 nan 8.150 nan 0.000 0.442 158 L N 0.355 121.625 121.223 0.078 0.000 2.046 158 L HA -0.187 4.156 4.340 0.004 0.000 0.208 158 L C 2.123 179.088 176.870 0.159 0.000 1.077 158 L CA 2.535 57.433 54.840 0.097 0.000 0.747 158 L CB -0.584 41.530 42.059 0.092 0.000 0.896 158 L HN 0.523 nan 8.230 nan 0.000 0.432 159 D N -1.154 119.362 120.400 0.193 0.000 2.084 159 D HA -0.271 4.371 4.640 0.004 0.000 0.194 159 D C 2.043 178.541 176.300 0.328 0.000 0.990 159 D CA 1.388 55.582 54.000 0.324 0.000 0.826 159 D CB 0.125 41.046 40.800 0.203 0.000 0.971 159 D HN 0.418 nan 8.370 nan 0.000 0.453 160 Q N 0.525 120.436 119.800 0.186 0.000 2.226 160 Q HA -0.037 4.305 4.340 0.004 0.000 0.204 160 Q C 1.774 177.824 176.000 0.083 0.000 0.975 160 Q CA 1.732 57.616 55.803 0.136 0.000 0.866 160 Q CB -0.500 28.291 28.738 0.087 0.000 0.915 160 Q HN 0.276 nan 8.270 nan 0.000 0.440 161 A N -0.695 122.164 122.820 0.066 0.000 1.933 161 A HA -0.067 4.256 4.320 0.004 0.000 0.218 161 A C 1.875 179.421 177.584 -0.063 0.000 1.175 161 A CA 1.577 53.621 52.037 0.011 0.000 0.628 161 A CB -0.282 18.728 19.000 0.017 0.000 0.814 161 A HN 0.313 nan 8.150 nan 0.000 0.444 162 S N -0.271 115.350 115.700 -0.132 0.000 2.602 162 S HA 0.182 4.655 4.470 0.004 0.000 0.246 162 S C 1.053 175.268 174.600 -0.643 0.000 1.009 162 S CA 0.144 58.074 58.200 -0.449 0.000 1.052 162 S CB 0.335 63.092 63.200 -0.740 0.000 0.778 162 S HN 0.555 nan 8.310 nan 0.000 0.455 163 E N 2.679 122.766 120.200 -0.189 0.000 2.118 163 E HA -0.169 4.183 4.350 0.004 0.000 0.195 163 E C 1.626 178.223 176.600 -0.006 0.000 0.992 163 E CA 1.434 57.846 56.400 0.019 0.000 0.804 163 E CB -0.060 29.695 29.700 0.093 0.000 0.741 163 E HN 0.599 nan 8.360 nan 0.000 0.458 164 E N -0.448 119.712 120.200 -0.067 0.000 2.150 164 E HA -0.131 4.221 4.350 0.004 0.000 0.193 164 E C 2.082 178.653 176.600 -0.048 0.000 0.985 164 E CA 0.961 57.345 56.400 -0.027 0.000 0.814 164 E CB -0.081 29.596 29.700 -0.038 0.000 0.752 164 E HN 0.372 nan 8.360 nan 0.000 0.466 165 I N -0.267 120.190 120.570 -0.188 0.000 2.193 165 I HA -0.227 3.946 4.170 0.004 0.000 0.240 165 I C 2.022 178.236 176.117 0.163 0.000 1.084 165 I CA 1.160 62.357 61.300 -0.172 0.000 1.365 165 I CB -0.388 37.353 38.000 -0.432 0.000 1.064 165 I HN 0.243 nan 8.210 nan 0.000 0.410 166 W N 1.003 122.445 121.300 0.237 0.000 2.335 166 W HA -0.252 4.409 4.660 0.002 0.000 0.311 166 W C 2.480 179.134 176.519 0.224 0.000 1.213 166 W CA 0.695 58.198 57.345 0.264 0.000 1.274 166 W CB -0.751 28.786 29.460 0.129 0.000 1.148 166 W HN 0.177 nan 8.180 nan 0.000 0.498 167 N N 0.774 119.701 118.700 0.377 0.000 2.149 167 N HA -0.203 4.539 4.740 0.004 0.000 0.188 167 N C 1.187 176.840 175.510 0.238 0.000 1.019 167 N CA 2.053 55.273 53.050 0.283 0.000 0.857 167 N CB -0.443 38.172 38.487 0.213 0.000 0.997 167 N HN -0.024 nan 8.380 nan 0.000 0.426 168 D N -0.765 119.716 120.400 0.135 0.000 2.117 168 D HA -0.115 4.527 4.640 0.004 0.000 0.198 168 D C 1.620 177.881 176.300 -0.066 0.000 0.982 168 D CA 0.769 54.755 54.000 -0.023 0.000 0.828 168 D CB -0.379 40.331 40.800 -0.151 0.000 0.967 168 D HN 0.289 nan 8.370 nan 0.000 0.464 169 F N 1.410 121.410 119.950 0.083 0.000 2.126 169 F HA -0.113 4.417 4.527 0.005 0.000 0.299 169 F C 2.572 178.378 175.800 0.010 0.000 1.096 169 F CA 1.129 59.170 58.000 0.069 0.000 1.255 169 F CB -0.247 38.839 39.000 0.144 0.000 0.997 169 F HN -0.153 nan 8.300 nan 0.000 0.479 170 R N -0.069 120.558 120.500 0.211 0.000 2.081 170 R HA -0.200 4.142 4.340 0.004 0.000 0.235 170 R C 2.181 178.414 176.300 -0.112 0.000 1.131 170 R CA 1.640 57.787 56.100 0.078 0.000 0.960 170 R CB -0.549 29.828 30.300 0.129 0.000 0.856 170 R HN 0.400 nan 8.270 nan 0.000 0.436 171 E N 0.795 120.809 120.200 -0.310 0.000 2.077 171 E HA -0.195 4.157 4.350 0.004 0.000 0.193 171 E C 1.872 178.221 176.600 -0.418 0.000 0.989 171 E CA 1.294 57.172 56.400 -0.870 0.000 0.800 171 E CB -0.067 28.924 29.700 -1.182 0.000 0.746 171 E HN 0.365 nan 8.360 nan 0.000 0.452 172 A N 1.016 123.710 122.820 -0.209 0.000 1.969 172 A HA -0.003 4.319 4.320 0.004 0.000 0.218 172 A C 2.376 179.966 177.584 0.010 0.000 1.169 172 A CA 1.582 53.569 52.037 -0.085 0.000 0.635 172 A CB -0.652 18.327 19.000 -0.035 0.000 0.810 172 A HN 0.441 nan 8.150 nan 0.000 0.445 173 A N -0.343 122.484 122.820 0.012 0.000 1.897 173 A HA -0.071 4.251 4.320 0.004 0.000 0.215 173 A C 1.955 179.574 177.584 0.057 0.000 1.181 173 A CA 1.934 53.999 52.037 0.046 0.000 0.620 173 A CB -0.406 18.603 19.000 0.015 0.000 0.821 173 A HN 0.468 nan 8.150 nan 0.000 0.443 174 E N 0.523 120.714 120.200 -0.015 0.000 2.110 174 E HA -0.072 4.280 4.350 0.004 0.000 0.193 174 E C 1.959 178.593 176.600 0.056 0.000 0.988 174 E CA 1.504 57.911 56.400 0.012 0.000 0.804 174 E CB -0.459 29.215 29.700 -0.044 0.000 0.745 174 E HN 0.465 nan 8.360 nan 0.000 0.458 175 A N 0.277 123.113 122.820 0.027 0.000 1.898 175 A HA -0.214 4.109 4.320 0.004 0.000 0.216 175 A C 2.300 179.982 177.584 0.164 0.000 1.181 175 A CA 1.712 53.788 52.037 0.065 0.000 0.620 175 A CB -0.961 18.051 19.000 0.020 0.000 0.819 175 A HN 0.472 nan 8.150 nan 0.000 0.442 176 H N -0.010 119.135 119.070 0.126 0.000 2.353 176 H HA -0.043 4.516 4.556 0.005 0.000 0.300 176 H C 2.299 177.756 175.328 0.215 0.000 1.090 176 H CA 1.869 58.043 56.048 0.210 0.000 1.327 176 H CB -0.082 29.700 29.762 0.033 0.000 1.383 176 H HN 0.451 nan 8.280 nan 0.000 0.508 177 R N 0.104 120.772 120.500 0.281 0.000 2.081 177 R HA -0.119 4.224 4.340 0.004 0.000 0.235 177 R C 2.617 179.009 176.300 0.154 0.000 1.131 177 R CA 1.579 57.792 56.100 0.188 0.000 0.960 177 R CB -0.039 30.320 30.300 0.099 0.000 0.856 177 R HN 0.510 nan 8.270 nan 0.000 0.436 178 Q N -0.294 119.591 119.800 0.142 0.000 2.187 178 Q HA -0.055 4.288 4.340 0.004 0.000 0.199 178 Q C 2.149 178.240 176.000 0.152 0.000 0.957 178 Q CA 0.917 56.794 55.803 0.124 0.000 0.857 178 Q CB 0.256 29.052 28.738 0.097 0.000 0.929 178 Q HN 0.143 nan 8.270 nan 0.000 0.453 179 V N 2.043 122.056 119.914 0.164 0.000 2.307 179 V HA -0.291 3.831 4.120 0.004 0.000 0.245 179 V C 2.443 178.640 176.094 0.172 0.000 1.045 179 V CA 2.228 64.626 62.300 0.163 0.000 1.024 179 V CB -0.694 31.171 31.823 0.071 0.000 0.651 179 V HN 0.448 nan 8.190 nan 0.000 0.449 180 R N 0.825 121.462 120.500 0.229 0.000 2.115 180 R HA -0.188 4.154 4.340 0.004 0.000 0.230 180 R C 2.211 178.517 176.300 0.009 0.000 1.111 180 R CA 1.913 58.122 56.100 0.181 0.000 0.976 180 R CB -0.506 29.935 30.300 0.235 0.000 0.870 180 R HN 0.393 nan 8.270 nan 0.000 0.445 181 K N -0.054 120.380 120.400 0.057 0.000 2.148 181 K HA -0.189 4.133 4.320 0.004 0.000 0.204 181 K C 1.953 178.592 176.600 0.065 0.000 1.050 181 K CA 1.215 57.523 56.287 0.034 0.000 0.942 181 K CB -0.226 32.318 32.500 0.073 0.000 0.724 181 K HN 0.194 nan 8.250 nan 0.000 0.446 182 Y N 1.014 121.308 120.300 -0.010 0.000 2.133 182 Y HA -0.201 4.352 4.550 0.004 0.000 0.287 182 Y C 1.811 177.571 175.900 -0.232 0.000 1.134 182 Y CA 1.140 59.262 58.100 0.036 0.000 1.133 182 Y CB -0.590 37.966 38.460 0.160 0.000 0.987 182 Y HN -0.207 nan 8.280 nan 0.000 0.502 183 V N 1.039 120.679 119.914 -0.456 0.000 2.252 183 V HA -0.416 3.707 4.120 0.004 0.000 0.249 183 V C 2.484 177.996 176.094 -0.969 0.000 1.056 183 V CA 2.609 64.247 62.300 -1.102 0.000 1.022 183 V CB -0.832 30.720 31.823 -0.452 0.000 0.641 183 V HN 0.462 nan 8.190 nan 0.000 0.445 184 M N 0.781 120.142 119.600 -0.398 0.000 2.435 184 M HA -0.138 4.344 4.480 0.004 0.000 0.262 184 M C 2.250 178.424 176.300 -0.209 0.000 1.065 184 M CA 1.865 57.031 55.300 -0.222 0.000 1.076 184 M CB -0.595 31.931 32.600 -0.124 0.000 1.403 184 M HN 0.600 nan 8.290 nan 0.000 0.454 185 S N 0.289 115.819 115.700 -0.282 0.000 2.436 185 S HA -0.074 4.399 4.470 0.004 0.000 0.228 185 S C 1.499 176.089 174.600 -0.016 0.000 1.014 185 S CA 0.371 58.518 58.200 -0.088 0.000 0.950 185 S CB -0.375 62.856 63.200 0.051 0.000 0.784 185 S HN 0.813 nan 8.310 nan 0.000 0.504 186 W N 0.069 121.333 121.300 -0.059 0.000 2.773 186 W HA 0.500 5.163 4.660 0.005 0.000 0.297 186 W C 0.332 176.852 176.519 0.001 0.000 1.050 186 W CA -0.888 56.427 57.345 -0.051 0.000 1.467 186 W CB -0.302 29.076 29.460 -0.138 0.000 0.977 186 W HN 0.100 nan 8.180 nan 0.000 0.573 187 I N 4.416 124.881 120.570 -0.175 0.000 2.742 187 I HA -0.016 4.157 4.170 0.004 0.000 0.287 187 I C -0.329 175.949 176.117 0.269 0.000 1.186 187 I CA 1.235 62.578 61.300 0.072 0.000 1.417 187 I CB 0.363 38.282 38.000 -0.135 0.000 1.377 187 I HN -0.192 nan 8.210 nan 0.000 0.556 188 K N 8.457 128.993 120.400 0.227 0.000 2.527 188 K HA 0.505 4.828 4.320 0.004 0.000 0.260 188 K C -2.652 173.836 176.600 -0.187 0.000 0.937 188 K CA -1.614 54.632 56.287 -0.069 0.000 0.826 188 K CB 1.855 34.336 32.500 -0.031 0.000 1.359 188 K HN 0.290 nan 8.250 nan 0.000 0.434 189 P HA 0.052 nan 4.420 nan 0.000 0.269 189 P C 0.569 177.809 177.300 -0.099 0.000 1.215 189 P CA 0.688 63.634 63.100 -0.257 0.000 0.780 189 P CB 0.652 32.161 31.700 -0.318 0.000 0.898 190 G N 0.785 109.577 108.800 -0.013 0.000 2.307 190 G HA2 -0.189 3.774 3.960 0.004 0.000 0.210 190 G HA3 -0.189 3.774 3.960 0.004 0.000 0.210 190 G C 0.166 175.085 174.900 0.031 0.000 1.005 190 G CA -0.227 44.876 45.100 0.005 0.000 0.634 190 G HN 0.466 nan 8.290 nan 0.000 0.496 191 M N 2.720 122.352 119.600 0.053 0.000 2.250 191 M HA 0.450 4.932 4.480 0.004 0.000 0.344 191 M C 1.322 177.674 176.300 0.087 0.000 1.150 191 M CA 0.294 55.640 55.300 0.076 0.000 1.147 191 M CB 1.050 33.727 32.600 0.129 0.000 1.498 191 M HN 0.440 nan 8.290 nan 0.000 0.461 192 T N -0.474 114.126 114.554 0.076 0.000 2.828 192 T HA 0.200 4.552 4.350 0.004 0.000 0.290 192 T C 1.135 175.900 174.700 0.109 0.000 1.019 192 T CA -0.855 61.295 62.100 0.084 0.000 1.031 192 T CB 0.789 69.697 68.868 0.067 0.000 1.001 192 T HN 0.568 nan 8.240 nan 0.000 0.531 193 M N 0.660 120.335 119.600 0.125 0.000 2.319 193 M HA 0.127 4.610 4.480 0.004 0.000 0.265 193 M C 2.137 178.502 176.300 0.108 0.000 1.068 193 M CA 1.007 56.394 55.300 0.145 0.000 1.118 193 M CB -1.403 31.325 32.600 0.213 0.000 1.395 193 M HN 0.673 nan 8.290 nan 0.000 0.435 194 I N -0.120 120.503 120.570 0.088 0.000 2.286 194 I HA -0.253 3.920 4.170 0.004 0.000 0.245 194 I C 2.148 178.304 176.117 0.065 0.000 1.104 194 I CA 1.065 62.404 61.300 0.066 0.000 1.397 194 I CB -0.283 37.753 38.000 0.060 0.000 1.072 194 I HN 0.358 nan 8.210 nan 0.000 0.417 195 E N 0.971 121.206 120.200 0.058 0.000 2.077 195 E HA -0.196 4.156 4.350 0.004 0.000 0.193 195 E C 2.289 178.914 176.600 0.042 0.000 0.989 195 E CA 1.222 57.637 56.400 0.024 0.000 0.800 195 E CB -0.047 29.655 29.700 0.004 0.000 0.746 195 E HN 0.485 nan 8.360 nan 0.000 0.452 196 I N 0.662 121.315 120.570 0.138 0.000 2.179 196 I HA -0.319 3.854 4.170 0.004 0.000 0.242 196 I C 2.410 178.678 176.117 0.251 0.000 1.088 196 I CA 0.780 62.258 61.300 0.296 0.000 1.357 196 I CB -0.259 37.913 38.000 0.287 0.000 1.051 196 I HN 0.251 nan 8.210 nan 0.000 0.409 197 C N 0.470 119.858 119.300 0.146 0.000 2.440 197 C HA -0.104 4.359 4.460 0.004 0.000 0.278 197 C C 2.649 177.713 174.990 0.123 0.000 1.295 197 C CA 0.646 59.734 59.018 0.117 0.000 1.738 197 C CB -0.981 26.799 27.740 0.068 0.000 1.987 197 C HN 0.480 nan 8.230 nan 0.000 0.492 198 E N 0.574 120.834 120.200 0.099 0.000 2.152 198 E HA -0.193 4.159 4.350 0.004 0.000 0.192 198 E C 2.176 178.811 176.600 0.058 0.000 0.983 198 E CA 0.787 57.239 56.400 0.086 0.000 0.818 198 E CB -0.119 29.618 29.700 0.060 0.000 0.758 198 E HN 0.580 nan 8.360 nan 0.000 0.467 199 K N 1.015 121.427 120.400 0.022 0.000 2.103 199 K HA -0.077 4.245 4.320 0.004 0.000 0.204 199 K C 2.209 178.910 176.600 0.167 0.000 1.052 199 K CA 0.473 56.737 56.287 -0.037 0.000 0.945 199 K CB 0.040 32.278 32.500 -0.437 0.000 0.722 199 K HN 0.094 nan 8.250 nan 0.000 0.443 200 L N 1.088 122.459 121.223 0.247 0.000 2.027 200 L HA -0.163 4.180 4.340 0.004 0.000 0.206 200 L C 1.922 178.820 176.870 0.046 0.000 1.074 200 L CA 1.593 56.544 54.840 0.186 0.000 0.745 200 L CB -0.139 41.943 42.059 0.040 0.000 0.898 200 L HN 0.232 nan 8.230 nan 0.000 0.433 201 E N -0.154 120.083 120.200 0.061 0.000 2.110 201 E HA -0.238 4.115 4.350 0.004 0.000 0.193 201 E C 1.754 178.373 176.600 0.033 0.000 0.988 201 E CA 1.403 57.839 56.400 0.059 0.000 0.804 201 E CB 0.004 29.802 29.700 0.162 0.000 0.745 201 E HN 0.536 nan 8.360 nan 0.000 0.458 202 D N 0.073 120.504 120.400 0.051 0.000 2.104 202 D HA -0.179 4.464 4.640 0.004 0.000 0.194 202 D C 2.031 178.346 176.300 0.025 0.000 0.994 202 D CA 0.878 54.895 54.000 0.028 0.000 0.830 202 D CB -0.629 40.189 40.800 0.031 0.000 0.959 202 D HN 0.224 nan 8.370 nan 0.000 0.452 203 C N 0.232 119.577 119.300 0.074 0.000 2.429 203 C HA -0.107 4.356 4.460 0.004 0.000 0.277 203 C C 3.020 178.018 174.990 0.013 0.000 1.262 203 C CA 1.556 60.604 59.018 0.050 0.000 1.733 203 C CB -1.007 26.841 27.740 0.180 0.000 2.010 203 C HN 0.258 nan 8.230 nan 0.000 0.483 204 S N -0.155 115.550 115.700 0.007 0.000 2.370 204 S HA -0.156 4.316 4.470 0.004 0.000 0.226 204 S C 2.160 176.748 174.600 -0.021 0.000 1.033 204 S CA 1.400 59.594 58.200 -0.008 0.000 1.011 204 S CB -0.436 62.744 63.200 -0.033 0.000 0.852 204 S HN 0.733 nan 8.310 nan 0.000 0.457 205 R N 0.300 120.777 120.500 -0.038 0.000 2.081 205 R HA -0.037 4.305 4.340 0.004 0.000 0.235 205 R C 2.398 178.668 176.300 -0.051 0.000 1.131 205 R CA 1.442 57.504 56.100 -0.062 0.000 0.960 205 R CB -0.295 29.959 30.300 -0.076 0.000 0.856 205 R HN 0.256 nan 8.270 nan 0.000 0.436 206 K N 0.844 121.221 120.400 -0.038 0.000 1.985 206 K HA -0.061 4.261 4.320 0.004 0.000 0.210 206 K C 2.057 178.639 176.600 -0.030 0.000 1.047 206 K CA 1.227 57.493 56.287 -0.035 0.000 0.932 206 K CB -0.362 32.115 32.500 -0.039 0.000 0.716 206 K HN 0.078 nan 8.250 nan 0.000 0.439 207 L N -0.054 121.154 121.223 -0.024 0.000 2.093 207 L HA -0.111 4.231 4.340 0.004 0.000 0.208 207 L C 2.168 179.023 176.870 -0.024 0.000 1.085 207 L CA 0.727 55.560 54.840 -0.012 0.000 0.755 207 L CB -0.348 41.714 42.059 0.004 0.000 0.904 207 L HN 0.158 nan 8.230 nan 0.000 0.435 208 I N 0.308 120.853 120.570 -0.041 0.000 3.291 208 I HA -0.114 4.058 4.170 0.004 0.000 0.279 208 I C 1.255 177.324 176.117 -0.081 0.000 1.294 208 I CA 0.455 61.708 61.300 -0.078 0.000 1.428 208 I CB -0.399 37.544 38.000 -0.096 0.000 1.070 208 I HN 0.160 nan 8.210 nan 0.000 0.478 209 K N 2.202 122.569 120.400 -0.055 0.000 3.419 209 K HA -0.270 4.053 4.320 0.004 0.000 0.272 209 K C 0.210 176.772 176.600 -0.062 0.000 0.973 209 K CA 0.644 56.904 56.287 -0.045 0.000 0.749 209 K CB -1.301 31.186 32.500 -0.022 0.000 1.403 209 K HN 0.594 nan 8.250 nan 0.000 0.456 210 E N 1.027 121.180 120.200 -0.078 0.000 2.829 210 E HA -0.175 4.178 4.350 0.004 0.000 0.264 210 E C -0.389 176.171 176.600 -0.067 0.000 0.922 210 E CA 0.643 56.989 56.400 -0.091 0.000 0.960 210 E CB 0.274 29.916 29.700 -0.098 0.000 0.918 210 E HN 0.390 nan 8.360 nan 0.000 0.497 211 N N 3.858 122.522 118.700 -0.059 0.000 2.710 211 N HA 0.234 4.976 4.740 0.004 0.000 0.244 211 N C -0.080 175.421 175.510 -0.015 0.000 1.321 211 N CA 0.621 53.650 53.050 -0.035 0.000 0.758 211 N CB 0.774 39.247 38.487 -0.024 0.000 1.284 211 N HN 0.746 nan 8.380 nan 0.000 0.530 212 G N 1.762 110.545 108.800 -0.028 0.000 2.651 212 G HA2 -0.327 3.635 3.960 0.004 0.000 0.315 212 G HA3 -0.327 3.635 3.960 0.004 0.000 0.315 212 G C 0.534 175.462 174.900 0.048 0.000 1.258 212 G CA 0.656 45.743 45.100 -0.023 0.000 1.002 212 G HN 0.488 nan 8.290 nan 0.000 0.551 213 L N 1.205 122.477 121.223 0.081 0.000 2.628 213 L HA 0.265 4.608 4.340 0.004 0.000 0.229 213 L C 2.192 179.288 176.870 0.377 0.000 1.137 213 L CA 0.412 55.383 54.840 0.220 0.000 0.909 213 L CB -0.184 41.900 42.059 0.041 0.000 1.137 213 L HN 0.507 nan 8.230 nan 0.000 0.470 214 N N 0.275 119.098 118.700 0.204 0.000 2.395 214 N HA 0.165 4.908 4.740 0.004 0.000 0.175 214 N C 0.427 175.979 175.510 0.069 0.000 1.029 214 N CA 0.340 53.487 53.050 0.162 0.000 0.897 214 N CB 0.455 38.985 38.487 0.072 0.000 0.991 214 N HN 0.239 nan 8.380 nan 0.000 0.441 215 A N -0.137 122.655 122.820 -0.045 0.000 2.532 215 A HA 0.695 5.018 4.320 0.004 0.000 0.296 215 A C -0.405 176.971 177.584 -0.347 0.000 1.058 215 A CA -0.247 51.605 52.037 -0.308 0.000 0.729 215 A CB 1.131 20.030 19.000 -0.169 0.000 1.285 215 A HN 0.204 nan 8.150 nan 0.000 0.396 216 G N -0.012 108.425 108.800 -0.604 0.000 2.392 216 G HA2 0.504 4.467 3.960 0.004 0.000 0.260 216 G HA3 0.504 4.467 3.960 0.004 0.000 0.260 216 G C -1.606 173.211 174.900 -0.137 0.000 1.226 216 G CA -0.590 44.356 45.100 -0.257 0.000 0.913 216 G HN 1.061 nan 8.290 nan 0.000 0.483 217 L N 1.268 122.488 121.223 -0.004 0.000 2.276 217 L HA 0.562 4.904 4.340 0.004 0.000 0.286 217 L C 1.625 178.672 176.870 0.294 0.000 1.061 217 L CA -0.266 54.621 54.840 0.078 0.000 0.807 217 L CB 1.567 43.582 42.059 -0.074 0.000 1.177 217 L HN 0.771 nan 8.230 nan 0.000 0.429 218 A N 4.420 127.403 122.820 0.271 0.000 2.014 218 A HA 0.147 4.470 4.320 0.004 0.000 0.218 218 A C 0.411 178.259 177.584 0.439 0.000 1.163 218 A CA 1.006 53.237 52.037 0.325 0.000 0.652 218 A CB -0.145 19.009 19.000 0.257 0.000 0.808 218 A HN 0.713 nan 8.150 nan 0.000 0.449 219 F N -5.577 114.628 119.950 0.424 0.000 2.770 219 F HA 0.638 5.167 4.527 0.004 0.000 0.313 219 F C -3.575 172.396 175.800 0.285 0.000 1.154 219 F CA -3.112 55.064 58.000 0.293 0.000 0.923 219 F CB 0.067 39.135 39.000 0.113 0.000 1.301 219 F HN -0.302 nan 8.300 nan 0.000 0.449 220 P HA 0.136 nan 4.420 nan 0.000 0.268 220 P C -0.510 176.857 177.300 0.111 0.000 1.208 220 P CA 0.054 62.851 63.100 -0.504 0.000 0.777 220 P CB 0.496 31.520 31.700 -1.127 0.000 0.875 221 T N 2.118 116.724 114.554 0.086 0.000 2.743 221 T HA 0.311 4.663 4.350 0.004 0.000 0.290 221 T C 0.845 175.649 174.700 0.172 0.000 0.908 221 T CA -0.151 62.074 62.100 0.209 0.000 1.092 221 T CB -0.340 68.609 68.868 0.134 0.000 0.882 221 T HN 0.477 nan 8.240 nan 0.000 0.531 222 G N 1.167 110.141 108.800 0.290 0.000 2.403 222 G HA2 0.388 4.351 3.960 0.004 0.000 0.259 222 G HA3 0.388 4.351 3.960 0.004 0.000 0.259 222 G C 0.670 175.640 174.900 0.116 0.000 1.244 222 G CA -0.746 44.478 45.100 0.205 0.000 0.849 222 G HN 0.991 nan 8.290 nan 0.000 0.532 223 C N 0.324 119.683 119.300 0.098 0.000 3.359 223 C HA 0.506 4.969 4.460 0.004 0.000 0.279 223 C C 0.589 175.716 174.990 0.229 0.000 2.476 223 C CA -1.158 57.920 59.018 0.100 0.000 1.566 223 C CB -1.205 26.592 27.740 0.095 0.000 3.185 223 C HN 0.547 nan 8.230 nan 0.000 0.435 224 S N 1.867 117.695 115.700 0.214 0.000 2.593 224 S HA 0.320 4.792 4.470 0.004 0.000 0.300 224 S C -0.064 174.534 174.600 -0.004 0.000 1.267 224 S CA 0.493 58.790 58.200 0.161 0.000 1.065 224 S CB 0.261 63.492 63.200 0.052 0.000 0.807 224 S HN 0.654 nan 8.310 nan 0.000 0.499 225 L N 3.798 124.960 121.223 -0.101 0.000 2.317 225 L HA 0.436 4.779 4.340 0.004 0.000 0.281 225 L C 0.886 177.676 176.870 -0.134 0.000 1.024 225 L CA -0.874 53.894 54.840 -0.120 0.000 0.810 225 L CB 0.817 42.801 42.059 -0.125 0.000 1.240 225 L HN 0.680 nan 8.230 nan 0.000 0.427 226 N N 2.323 120.958 118.700 -0.108 0.000 1.518 226 N HA -0.338 4.405 4.740 0.004 0.000 0.146 226 N C 0.930 176.361 175.510 -0.131 0.000 0.621 226 N CA 2.081 55.081 53.050 -0.082 0.000 1.108 226 N CB -0.928 37.523 38.487 -0.060 0.000 1.310 226 N HN 0.943 nan 8.380 nan 0.000 0.457 227 N N 1.642 120.238 118.700 -0.174 0.000 2.512 227 N HA -0.034 4.708 4.740 0.004 0.000 0.183 227 N C 0.137 175.539 175.510 -0.180 0.000 1.073 227 N CA 0.718 53.657 53.050 -0.184 0.000 0.911 227 N CB -0.482 37.896 38.487 -0.183 0.000 0.964 227 N HN 0.429 nan 8.380 nan 0.000 0.447 228 c N 1.143 119.635 118.600 -0.180 0.000 2.394 228 c HA 0.592 5.164 4.570 0.004 0.000 0.362 228 c C 1.750 175.748 174.090 -0.154 0.000 1.268 228 c CA -0.566 55.647 56.329 -0.193 0.000 1.828 228 c CB 0.150 42.537 42.510 -0.204 0.000 2.442 228 c HN 0.515 nan 8.230 nan 0.000 0.549 229 A N 2.967 125.676 122.820 -0.185 0.000 1.956 229 A HA 0.636 4.959 4.320 0.004 0.000 0.212 229 A C 0.962 178.491 177.584 -0.091 0.000 1.188 229 A CA 1.111 53.068 52.037 -0.134 0.000 0.675 229 A CB -0.001 18.832 19.000 -0.279 0.000 0.845 229 A HN 1.107 nan 8.150 nan 0.000 0.455 230 A N -3.307 119.377 122.820 -0.226 0.000 2.588 230 A HA 0.591 4.914 4.320 0.004 0.000 0.290 230 A C 0.079 177.543 177.584 -0.201 0.000 1.136 230 A CA 0.122 52.031 52.037 -0.212 0.000 0.681 230 A CB -0.181 18.556 19.000 -0.438 0.000 1.282 230 A HN 0.698 nan 8.150 nan 0.000 0.421 231 H N -2.453 116.435 119.070 -0.303 0.000 2.958 231 H HA -0.227 4.331 4.556 0.004 0.000 0.274 231 H C -0.746 174.222 175.328 -0.599 0.000 1.184 231 H CA 1.325 56.965 56.048 -0.681 0.000 1.143 231 H CB -1.378 28.061 29.762 -0.539 0.000 1.297 231 H HN 0.738 nan 8.280 nan 0.000 0.356 232 Y N 1.003 121.182 120.300 -0.202 0.000 2.335 232 Y HA 0.537 5.089 4.550 0.004 0.000 0.338 232 Y C -0.393 175.560 175.900 0.088 0.000 0.977 232 Y CA -0.351 57.712 58.100 -0.062 0.000 1.114 232 Y CB 2.055 40.481 38.460 -0.057 0.000 1.182 232 Y HN 0.122 nan 8.280 nan 0.000 0.463 233 T N 8.709 122.764 114.554 -0.830 0.000 2.956 233 T HA 0.447 4.799 4.350 0.004 0.000 0.312 233 T C -3.156 171.040 174.700 -0.839 0.000 1.151 233 T CA -1.933 59.726 62.100 -0.735 0.000 1.024 233 T CB 1.576 70.288 68.868 -0.260 0.000 1.140 233 T HN 0.530 nan 8.240 nan 0.000 0.473 234 P HA 0.238 nan 4.420 nan 0.000 0.271 234 P C -0.620 176.629 177.300 -0.084 0.000 1.216 234 P CA -0.333 62.651 63.100 -0.194 0.000 0.776 234 P CB 0.682 32.371 31.700 -0.018 0.000 0.881 235 N N 0.275 118.982 118.700 0.012 0.000 2.491 235 N HA 0.375 5.117 4.740 0.004 0.000 0.279 235 N C -0.070 175.479 175.510 0.064 0.000 1.236 235 N CA -0.546 52.531 53.050 0.046 0.000 0.982 235 N CB 0.638 39.176 38.487 0.086 0.000 1.194 235 N HN 0.426 nan 8.380 nan 0.000 0.582 236 A N -0.750 122.119 122.820 0.082 0.000 2.511 236 A HA 0.432 4.755 4.320 0.004 0.000 0.242 236 A C 1.238 178.861 177.584 0.065 0.000 1.069 236 A CA 0.769 52.852 52.037 0.078 0.000 0.763 236 A CB -0.742 18.312 19.000 0.090 0.000 1.001 236 A HN 0.903 nan 8.150 nan 0.000 0.498 237 G N 1.338 110.174 108.800 0.059 0.000 2.199 237 G HA2 -0.219 3.743 3.960 0.004 0.000 0.254 237 G HA3 -0.219 3.743 3.960 0.004 0.000 0.254 237 G C 0.159 175.094 174.900 0.059 0.000 0.982 237 G CA 0.385 45.517 45.100 0.052 0.000 0.632 237 G HN 1.022 nan 8.290 nan 0.000 0.529 238 D N 1.577 122.022 120.400 0.073 0.000 2.382 238 D HA 0.381 5.023 4.640 0.004 0.000 0.259 238 D C 1.733 178.082 176.300 0.082 0.000 1.224 238 D CA 0.920 54.975 54.000 0.091 0.000 0.894 238 D CB 0.807 41.685 40.800 0.130 0.000 1.127 238 D HN 0.378 nan 8.370 nan 0.000 0.487 239 T N -0.123 114.474 114.554 0.071 0.000 3.186 239 T HA 0.098 4.450 4.350 0.004 0.000 0.257 239 T C 0.678 175.417 174.700 0.064 0.000 1.029 239 T CA -0.506 61.631 62.100 0.060 0.000 0.916 239 T CB -0.260 68.635 68.868 0.045 0.000 1.041 239 T HN 0.182 nan 8.240 nan 0.000 0.562 240 T N 2.556 117.159 114.554 0.082 0.000 2.934 240 T HA 0.345 4.697 4.350 0.004 0.000 0.306 240 T C -0.039 174.711 174.700 0.083 0.000 1.042 240 T CA -0.120 62.026 62.100 0.078 0.000 1.145 240 T CB 0.859 69.786 68.868 0.097 0.000 0.982 240 T HN 0.182 nan 8.240 nan 0.000 0.544 241 V N 4.379 124.335 119.914 0.069 0.000 2.555 241 V HA 0.344 4.467 4.120 0.004 0.000 0.302 241 V C 0.003 176.147 176.094 0.083 0.000 1.038 241 V CA -1.047 61.297 62.300 0.073 0.000 0.887 241 V CB 1.850 33.707 31.823 0.056 0.000 0.991 241 V HN 0.698 nan 8.190 nan 0.000 0.434 242 L N 5.369 126.653 121.223 0.102 0.000 2.455 242 L HA 0.271 4.613 4.340 0.004 0.000 0.272 242 L C 0.180 177.118 176.870 0.113 0.000 1.174 242 L CA 0.860 55.778 54.840 0.130 0.000 0.869 242 L CB 0.391 42.555 42.059 0.176 0.000 1.130 242 L HN 0.633 nan 8.230 nan 0.000 0.474 243 Q N 3.122 123.007 119.800 0.141 0.000 2.241 243 Q HA 0.082 4.425 4.340 0.004 0.000 0.262 243 Q C 0.197 176.326 176.000 0.215 0.000 1.014 243 Q CA -0.464 55.426 55.803 0.145 0.000 0.885 243 Q CB 0.875 29.694 28.738 0.135 0.000 1.311 243 Q HN 0.730 nan 8.270 nan 0.000 0.461 244 Y N 1.312 121.667 120.300 0.092 0.000 2.224 244 Y HA -0.170 4.383 4.550 0.004 0.000 0.289 244 Y C 0.870 176.941 175.900 0.285 0.000 1.146 244 Y CA 1.997 60.183 58.100 0.143 0.000 1.182 244 Y CB 0.452 38.945 38.460 0.055 0.000 0.983 244 Y HN 0.558 nan 8.280 nan 0.000 0.524 245 D N 0.177 120.640 120.400 0.106 0.000 2.339 245 D HA -0.010 4.633 4.640 0.004 0.000 0.217 245 D C -0.316 176.091 176.300 0.178 0.000 1.050 245 D CA 0.296 54.343 54.000 0.077 0.000 0.856 245 D CB -0.169 40.726 40.800 0.159 0.000 0.922 245 D HN 0.346 nan 8.370 nan 0.000 0.518 246 D N 0.741 121.227 120.400 0.143 0.000 2.372 246 D HA 0.124 4.766 4.640 0.004 0.000 0.243 246 D C 0.194 176.426 176.300 -0.113 0.000 1.121 246 D CA -0.048 53.991 54.000 0.066 0.000 0.898 246 D CB 1.663 42.521 40.800 0.096 0.000 1.202 246 D HN 0.063 nan 8.370 nan 0.000 0.428 247 I N 2.300 122.723 120.570 -0.245 0.000 2.428 247 I HA 0.168 4.341 4.170 0.004 0.000 0.279 247 I C -1.002 174.943 176.117 -0.287 0.000 1.040 247 I CA -0.473 60.556 61.300 -0.451 0.000 1.171 247 I CB 0.485 38.020 38.000 -0.773 0.000 1.312 247 I HN 0.246 nan 8.210 nan 0.000 0.470 248 C N 7.399 126.536 119.300 -0.272 0.000 2.307 248 C HA 0.520 4.983 4.460 0.004 0.000 0.340 248 C C 0.005 174.815 174.990 -0.301 0.000 1.275 248 C CA -0.521 58.368 59.018 -0.214 0.000 1.811 248 C CB -0.093 27.562 27.740 -0.141 0.000 2.372 248 C HN 0.675 nan 8.230 nan 0.000 0.531 249 K N 6.116 126.369 120.400 -0.246 0.000 2.268 249 K HA 0.483 4.806 4.320 0.004 0.000 0.276 249 K C -0.248 176.181 176.600 -0.286 0.000 1.080 249 K CA -0.091 56.006 56.287 -0.318 0.000 0.910 249 K CB 0.310 32.688 32.500 -0.203 0.000 1.163 249 K HN 0.550 nan 8.250 nan 0.000 0.465 250 I N 3.004 123.260 120.570 -0.523 0.000 2.291 250 I HA 0.110 4.282 4.170 0.004 0.000 0.292 250 I C -0.291 175.737 176.117 -0.149 0.000 1.064 250 I CA -0.240 60.828 61.300 -0.387 0.000 1.269 250 I CB 0.714 38.259 38.000 -0.757 0.000 1.418 250 I HN 0.515 nan 8.210 nan 0.000 0.485 251 D N 8.739 129.222 120.400 0.137 0.000 2.469 251 D HA 0.469 5.111 4.640 0.004 0.000 0.251 251 D C -1.060 175.599 176.300 0.598 0.000 1.173 251 D CA -0.207 53.971 54.000 0.297 0.000 0.882 251 D CB 0.838 41.780 40.800 0.236 0.000 1.129 251 D HN 0.241 nan 8.370 nan 0.000 0.549 252 F N 0.899 121.099 119.950 0.417 0.000 2.626 252 F HA 0.899 5.429 4.527 0.005 0.000 0.311 252 F C -0.382 175.356 175.800 -0.103 0.000 1.088 252 F CA -1.025 57.051 58.000 0.127 0.000 0.949 252 F CB 1.502 40.535 39.000 0.055 0.000 1.322 252 F HN 0.214 nan 8.300 nan 0.000 0.461 253 G N 0.030 108.373 108.800 -0.762 0.000 2.574 253 G HA2 0.652 4.614 3.960 0.004 0.000 0.299 253 G HA3 0.652 4.614 3.960 0.004 0.000 0.299 253 G C -1.616 173.233 174.900 -0.085 0.000 1.298 253 G CA -0.733 44.074 45.100 -0.488 0.000 0.952 253 G HN 1.034 nan 8.290 nan 0.000 0.477 254 T N -1.777 112.829 114.554 0.086 0.000 2.916 254 T HA 0.792 5.144 4.350 0.004 0.000 0.292 254 T C -0.668 174.102 174.700 0.116 0.000 1.055 254 T CA -0.832 61.327 62.100 0.098 0.000 1.009 254 T CB 1.970 70.903 68.868 0.108 0.000 1.118 254 T HN 1.300 nan 8.240 nan 0.000 0.497 255 H N -0.398 118.669 119.070 -0.005 0.000 3.046 255 H HA 0.736 5.295 4.556 0.004 0.000 0.361 255 H C -1.862 173.407 175.328 -0.099 0.000 1.235 255 H CA -1.408 54.600 56.048 -0.067 0.000 1.146 255 H CB 1.206 30.932 29.762 -0.060 0.000 1.859 255 H HN 0.613 nan 8.280 nan 0.000 0.548 256 I N 2.423 122.913 120.570 -0.132 0.000 2.447 256 I HA 0.226 4.399 4.170 0.004 0.000 0.287 256 I C 0.081 176.158 176.117 -0.066 0.000 1.023 256 I CA -0.470 60.742 61.300 -0.148 0.000 1.083 256 I CB 1.228 39.130 38.000 -0.162 0.000 1.245 256 I HN 1.014 nan 8.210 nan 0.000 0.434 257 S N 4.281 120.008 115.700 0.044 0.000 3.581 257 S HA -0.209 4.263 4.470 0.004 0.000 0.354 257 S C 1.328 175.707 174.600 -0.368 0.000 1.059 257 S CA 1.068 59.268 58.200 -0.001 0.000 1.060 257 S CB -1.303 61.871 63.200 -0.042 0.000 0.908 257 S HN 1.435 nan 8.310 nan 0.000 0.475 258 G N 0.171 108.617 108.800 -0.589 0.000 2.189 258 G HA2 -0.351 3.612 3.960 0.004 0.000 0.267 258 G HA3 -0.351 3.612 3.960 0.004 0.000 0.267 258 G C -0.030 174.475 174.900 -0.658 0.000 0.975 258 G CA 0.316 44.529 45.100 -1.477 0.000 0.644 258 G HN 0.584 nan 8.290 nan 0.000 0.537 259 R N 0.652 120.857 120.500 -0.493 0.000 2.429 259 R HA 0.387 4.729 4.340 0.004 0.000 0.302 259 R C 0.816 176.878 176.300 -0.398 0.000 1.268 259 R CA -0.445 55.201 56.100 -0.757 0.000 1.090 259 R CB -0.442 29.056 30.300 -1.336 0.000 1.102 259 R HN 0.469 nan 8.270 nan 0.000 0.522 260 I N 3.587 124.141 120.570 -0.027 0.000 2.496 260 I HA 0.081 4.253 4.170 0.004 0.000 0.285 260 I C 0.632 176.948 176.117 0.332 0.000 1.080 260 I CA 0.013 61.429 61.300 0.193 0.000 1.404 260 I CB 0.653 38.795 38.000 0.236 0.000 1.403 260 I HN 0.162 nan 8.210 nan 0.000 0.539 261 I N 5.626 126.346 120.570 0.250 0.000 2.330 261 I HA 0.183 4.355 4.170 0.004 0.000 0.286 261 I C -0.346 175.865 176.117 0.157 0.000 1.025 261 I CA -0.181 61.236 61.300 0.194 0.000 1.197 261 I CB 0.937 39.009 38.000 0.119 0.000 1.358 261 I HN 0.505 nan 8.210 nan 0.000 0.467 262 D N 6.303 126.820 120.400 0.196 0.000 2.373 262 D HA 0.333 4.975 4.640 0.004 0.000 0.227 262 D C -1.101 175.238 176.300 0.064 0.000 1.091 262 D CA 0.001 54.184 54.000 0.305 0.000 0.840 262 D CB 1.151 42.193 40.800 0.404 0.000 1.060 262 D HN 0.526 nan 8.370 nan 0.000 0.502 263 C N 3.769 123.034 119.300 -0.058 0.000 2.782 263 C HA 0.951 5.414 4.460 0.004 0.000 0.328 263 C C -1.330 173.678 174.990 0.029 0.000 1.145 263 C CA -0.075 58.822 59.018 -0.203 0.000 1.358 263 C CB 0.315 27.613 27.740 -0.737 0.000 1.841 263 C HN 0.776 nan 8.230 nan 0.000 0.477 264 A N 3.733 126.620 122.820 0.112 0.000 2.587 264 A HA 1.000 5.323 4.320 0.004 0.000 0.293 264 A C -1.274 176.330 177.584 0.034 0.000 1.087 264 A CA -0.418 51.699 52.037 0.133 0.000 0.692 264 A CB 1.198 20.186 19.000 -0.021 0.000 1.291 264 A HN 1.775 nan 8.150 nan 0.000 0.407 265 F N -1.614 118.104 119.950 -0.387 0.000 2.664 265 F HA 0.877 5.406 4.527 0.004 0.000 0.317 265 F C -0.403 174.945 175.800 -0.754 0.000 1.108 265 F CA -0.935 56.573 58.000 -0.821 0.000 0.957 265 F CB 1.088 39.578 39.000 -0.850 0.000 1.365 265 F HN 0.393 nan 8.300 nan 0.000 0.475 266 T N 1.612 115.609 114.554 -0.928 0.000 2.824 266 T HA 0.660 5.012 4.350 0.004 0.000 0.280 266 T C -0.973 173.500 174.700 -0.379 0.000 0.995 266 T CA -0.584 61.106 62.100 -0.683 0.000 1.009 266 T CB 1.762 70.225 68.868 -0.675 0.000 0.955 266 T HN 0.574 nan 8.240 nan 0.000 0.452 267 V N 3.828 123.495 119.914 -0.412 0.000 2.459 267 V HA 0.757 4.880 4.120 0.004 0.000 0.295 267 V C 0.350 176.133 176.094 -0.519 0.000 1.029 267 V CA -0.579 61.493 62.300 -0.380 0.000 0.874 267 V CB 1.695 33.297 31.823 -0.370 0.000 0.985 267 V HN 1.173 nan 8.190 nan 0.000 0.438 268 T N 0.619 114.816 114.554 -0.594 0.000 2.841 268 T HA 0.704 5.057 4.350 0.004 0.000 0.296 268 T C -0.332 173.868 174.700 -0.834 0.000 1.166 268 T CA -0.380 61.360 62.100 -0.600 0.000 1.007 268 T CB 1.939 70.691 68.868 -0.194 0.000 1.253 268 T HN 0.168 nan 8.240 nan 0.000 0.511 269 F N -0.804 119.080 119.950 -0.110 0.000 2.856 269 F HA 0.456 4.986 4.527 0.005 0.000 0.338 269 F C 0.793 176.447 175.800 -0.245 0.000 1.005 269 F CA -0.757 57.166 58.000 -0.128 0.000 1.155 269 F CB 0.387 39.310 39.000 -0.128 0.000 1.010 269 F HN 0.458 nan 8.300 nan 0.000 0.587 270 N N 3.511 122.050 118.700 -0.268 0.000 2.426 270 N HA 0.210 4.952 4.740 0.004 0.000 0.257 270 N C -1.954 173.486 175.510 -0.116 0.000 1.002 270 N CA -2.082 50.814 53.050 -0.257 0.000 0.942 270 N CB 1.678 39.905 38.487 -0.433 0.000 1.112 270 N HN -0.116 nan 8.380 nan 0.000 0.499 271 P HA -0.133 nan 4.420 nan 0.000 0.236 271 P C 0.703 177.941 177.300 -0.103 0.000 1.172 271 P CA 0.863 63.944 63.100 -0.032 0.000 0.759 271 P CB 0.140 31.848 31.700 0.013 0.000 0.843 272 K N -0.829 119.423 120.400 -0.246 0.000 2.362 272 K HA -0.137 4.185 4.320 0.004 0.000 0.200 272 K C 1.036 177.412 176.600 -0.372 0.000 1.046 272 K CA 1.137 57.222 56.287 -0.336 0.000 0.952 272 K CB -0.729 31.484 32.500 -0.477 0.000 0.753 272 K HN 0.130 nan 8.250 nan 0.000 0.466 273 Y N 1.703 121.922 120.300 -0.136 0.000 2.482 273 Y HA 0.079 4.631 4.550 0.004 0.000 0.270 273 Y C 1.260 177.112 175.900 -0.080 0.000 1.152 273 Y CA -0.281 57.733 58.100 -0.144 0.000 1.292 273 Y CB -0.045 38.298 38.460 -0.196 0.000 1.070 273 Y HN 0.041 nan 8.280 nan 0.000 0.528 274 D N 0.140 120.575 120.400 0.058 0.000 2.191 274 D HA -0.218 4.424 4.640 0.004 0.000 0.190 274 D C 1.948 178.278 176.300 0.050 0.000 1.007 274 D CA 2.419 56.447 54.000 0.046 0.000 0.865 274 D CB -0.511 40.306 40.800 0.028 0.000 0.929 274 D HN 0.275 nan 8.370 nan 0.000 0.447 275 T N 0.676 115.266 114.554 0.060 0.000 2.821 275 T HA -0.118 4.234 4.350 0.004 0.000 0.267 275 T C 1.915 176.647 174.700 0.054 0.000 1.046 275 T CA 0.647 62.802 62.100 0.091 0.000 1.139 275 T CB -0.286 68.654 68.868 0.121 0.000 0.871 275 T HN 0.069 nan 8.240 nan 0.000 0.454 276 L N 0.745 122.001 121.223 0.055 0.000 2.056 276 L HA 0.069 4.412 4.340 0.004 0.000 0.207 276 L C 2.017 178.874 176.870 -0.022 0.000 1.078 276 L CA 1.528 56.382 54.840 0.022 0.000 0.749 276 L CB -0.865 41.231 42.059 0.062 0.000 0.901 276 L HN 0.082 nan 8.230 nan 0.000 0.433 277 L N 0.031 121.269 121.223 0.024 0.000 2.017 277 L HA -0.192 4.151 4.340 0.004 0.000 0.208 277 L C 2.648 179.517 176.870 -0.001 0.000 1.073 277 L CA 1.842 56.739 54.840 0.095 0.000 0.745 277 L CB -1.021 41.113 42.059 0.125 0.000 0.894 277 L HN 0.363 nan 8.230 nan 0.000 0.432 278 K N -0.524 119.823 120.400 -0.088 0.000 2.057 278 K HA -0.188 4.135 4.320 0.004 0.000 0.207 278 K C 2.027 178.363 176.600 -0.441 0.000 1.049 278 K CA 1.356 57.535 56.287 -0.180 0.000 0.931 278 K CB -0.081 32.396 32.500 -0.038 0.000 0.714 278 K HN 0.296 nan 8.250 nan 0.000 0.440 279 A N 0.817 123.222 122.820 -0.692 0.000 1.883 279 A HA -0.149 4.173 4.320 0.004 0.000 0.217 279 A C 2.273 179.514 177.584 -0.571 0.000 1.186 279 A CA 2.014 53.277 52.037 -1.289 0.000 0.624 279 A CB -0.738 17.769 19.000 -0.822 0.000 0.822 279 A HN 0.183 nan 8.150 nan 0.000 0.444 280 V N 0.143 119.906 119.914 -0.252 0.000 2.358 280 V HA -0.229 3.894 4.120 0.004 0.000 0.246 280 V C 2.495 178.559 176.094 -0.050 0.000 1.047 280 V CA 2.252 64.513 62.300 -0.064 0.000 1.035 280 V CB -0.732 31.133 31.823 0.069 0.000 0.658 280 V HN 0.684 nan 8.190 nan 0.000 0.452 281 K N 0.383 120.654 120.400 -0.214 0.000 2.032 281 K HA -0.284 4.039 4.320 0.004 0.000 0.209 281 K C 1.997 178.433 176.600 -0.275 0.000 1.048 281 K CA 2.148 58.101 56.287 -0.557 0.000 0.927 281 K CB -0.315 31.647 32.500 -0.896 0.000 0.712 281 K HN 0.465 nan 8.250 nan 0.000 0.441 282 D N -0.003 120.262 120.400 -0.225 0.000 2.144 282 D HA -0.094 4.549 4.640 0.004 0.000 0.200 282 D C 1.640 177.905 176.300 -0.057 0.000 0.978 282 D CA 1.345 55.282 54.000 -0.105 0.000 0.833 282 D CB -0.026 40.757 40.800 -0.030 0.000 0.961 282 D HN 0.335 nan 8.370 nan 0.000 0.470 283 A N -0.637 122.135 122.820 -0.079 0.000 1.898 283 A HA -0.104 4.218 4.320 0.004 0.000 0.216 283 A C 2.382 179.954 177.584 -0.020 0.000 1.181 283 A CA 2.030 54.050 52.037 -0.027 0.000 0.620 283 A CB -0.913 18.071 19.000 -0.028 0.000 0.819 283 A HN 0.297 nan 8.150 nan 0.000 0.442 284 T N 0.780 115.318 114.554 -0.026 0.000 2.737 284 T HA -0.112 4.240 4.350 0.004 0.000 0.265 284 T C 1.778 176.477 174.700 -0.000 0.000 1.038 284 T CA 1.435 63.534 62.100 -0.001 0.000 1.144 284 T CB -0.378 68.514 68.868 0.040 0.000 0.866 284 T HN 0.474 nan 8.240 nan 0.000 0.434 285 N N 0.745 119.435 118.700 -0.017 0.000 2.381 285 N HA -0.040 4.702 4.740 0.004 0.000 0.182 285 N C 1.864 177.356 175.510 -0.030 0.000 1.025 285 N CA 0.947 53.984 53.050 -0.021 0.000 0.888 285 N CB -0.374 38.090 38.487 -0.038 0.000 0.965 285 N HN 0.361 nan 8.380 nan 0.000 0.438 286 T N -0.487 114.054 114.554 -0.022 0.000 2.942 286 T HA -0.003 4.350 4.350 0.004 0.000 0.265 286 T C 1.878 176.563 174.700 -0.026 0.000 1.062 286 T CA 1.158 63.248 62.100 -0.018 0.000 1.139 286 T CB -0.307 68.561 68.868 0.001 0.000 0.883 286 T HN 0.337 nan 8.240 nan 0.000 0.468 287 G N 1.117 109.902 108.800 -0.024 0.000 2.403 287 G HA2 -0.059 3.904 3.960 0.004 0.000 0.216 287 G HA3 -0.059 3.904 3.960 0.004 0.000 0.216 287 G C 1.510 176.377 174.900 -0.054 0.000 1.154 287 G CA 0.207 45.286 45.100 -0.035 0.000 0.784 287 G HN 0.459 nan 8.290 nan 0.000 0.538 288 I N 0.407 120.947 120.570 -0.050 0.000 2.252 288 I HA -0.127 4.046 4.170 0.004 0.000 0.245 288 I C 2.671 178.733 176.117 -0.093 0.000 1.102 288 I CA 1.457 62.713 61.300 -0.073 0.000 1.385 288 I CB -0.101 37.860 38.000 -0.065 0.000 1.064 288 I HN 0.170 nan 8.210 nan 0.000 0.414 289 K N 0.514 120.868 120.400 -0.077 0.000 2.097 289 K HA -0.155 4.168 4.320 0.004 0.000 0.205 289 K C 2.070 178.629 176.600 -0.067 0.000 1.050 289 K CA 1.480 57.719 56.287 -0.079 0.000 0.938 289 K CB -0.096 32.367 32.500 -0.061 0.000 0.718 289 K HN 0.320 nan 8.250 nan 0.000 0.442 290 C N 1.209 120.475 119.300 -0.057 0.000 2.500 290 C HA 0.296 4.759 4.460 0.004 0.000 0.273 290 C C 1.161 176.116 174.990 -0.059 0.000 1.428 290 C CA -0.352 58.637 59.018 -0.048 0.000 1.766 290 C CB -1.102 26.614 27.740 -0.040 0.000 1.817 290 C HN 0.499 nan 8.230 nan 0.000 0.543 291 A N 0.404 123.174 122.820 -0.083 0.000 2.371 291 A HA 0.629 4.951 4.320 0.004 0.000 0.257 291 A C 0.480 178.042 177.584 -0.038 0.000 1.089 291 A CA 0.736 52.707 52.037 -0.110 0.000 0.794 291 A CB 0.020 18.923 19.000 -0.162 0.000 1.029 291 A HN 0.722 nan 8.150 nan 0.000 0.488 292 G N -0.164 108.638 108.800 0.004 0.000 2.322 292 G HA2 0.426 4.389 3.960 0.004 0.000 0.295 292 G HA3 0.426 4.389 3.960 0.004 0.000 0.295 292 G C -0.948 173.985 174.900 0.056 0.000 1.369 292 G CA -0.948 44.295 45.100 0.240 0.000 0.821 292 G HN 0.738 nan 8.290 nan 0.000 0.536 293 I N 1.515 122.009 120.570 -0.127 0.000 2.598 293 I HA 0.144 4.317 4.170 0.004 0.000 0.284 293 I C 0.554 176.574 176.117 -0.160 0.000 1.140 293 I CA 0.583 61.741 61.300 -0.238 0.000 1.420 293 I CB 0.543 38.253 38.000 -0.484 0.000 1.387 293 I HN 0.695 nan 8.210 nan 0.000 0.553 294 D N 2.556 122.898 120.400 -0.096 0.000 2.911 294 D HA -0.138 4.505 4.640 0.004 0.000 0.199 294 D C -0.088 176.181 176.300 -0.052 0.000 1.041 294 D CA 0.533 54.493 54.000 -0.067 0.000 1.013 294 D CB -0.947 39.809 40.800 -0.074 0.000 1.093 294 D HN 0.246 nan 8.370 nan 0.000 0.431 295 V N 1.539 121.419 119.914 -0.057 0.000 2.572 295 V HA 0.105 4.228 4.120 0.004 0.000 0.291 295 V C 1.176 177.237 176.094 -0.056 0.000 1.039 295 V CA 0.088 62.357 62.300 -0.051 0.000 1.055 295 V CB 0.916 32.706 31.823 -0.054 0.000 0.969 295 V HN 0.018 nan 8.190 nan 0.000 0.482 296 R N 3.769 124.245 120.500 -0.040 0.000 2.442 296 R HA 0.238 4.580 4.340 0.004 0.000 0.291 296 R C 1.145 177.421 176.300 -0.041 0.000 1.069 296 R CA -0.284 55.797 56.100 -0.031 0.000 1.022 296 R CB 0.369 30.658 30.300 -0.019 0.000 0.976 296 R HN 0.637 nan 8.270 nan 0.000 0.443 297 L N 2.247 123.448 121.223 -0.037 0.000 2.079 297 L HA -0.279 4.064 4.340 0.004 0.000 0.210 297 L C 2.365 179.222 176.870 -0.022 0.000 1.081 297 L CA 1.322 56.138 54.840 -0.040 0.000 0.752 297 L CB -0.496 41.560 42.059 -0.006 0.000 0.896 297 L HN 0.885 nan 8.230 nan 0.000 0.433 298 C N -2.089 117.206 119.300 -0.009 0.000 2.432 298 C HA -0.053 4.409 4.460 0.004 0.000 0.282 298 C C 1.994 176.980 174.990 -0.007 0.000 1.388 298 C CA -0.085 58.932 59.018 -0.002 0.000 1.777 298 C CB -0.910 26.832 27.740 0.003 0.000 1.882 298 C HN 0.455 nan 8.230 nan 0.000 0.520 299 D N 1.268 121.659 120.400 -0.015 0.000 2.277 299 D HA 0.004 4.646 4.640 0.004 0.000 0.208 299 D C 2.320 178.608 176.300 -0.021 0.000 0.962 299 D CA 0.868 54.859 54.000 -0.016 0.000 0.865 299 D CB 0.015 40.803 40.800 -0.019 0.000 0.939 299 D HN 0.470 nan 8.370 nan 0.000 0.510 300 V N 0.651 120.547 119.914 -0.031 0.000 2.407 300 V HA -0.037 4.085 4.120 0.004 0.000 0.245 300 V C 2.516 178.599 176.094 -0.018 0.000 1.041 300 V CA 1.788 64.066 62.300 -0.037 0.000 1.040 300 V CB -0.683 31.099 31.823 -0.068 0.000 0.671 300 V HN 0.203 nan 8.190 nan 0.000 0.455 301 G N -0.492 108.302 108.800 -0.009 0.000 2.408 301 G HA2 -0.265 3.697 3.960 0.004 0.000 0.217 301 G HA3 -0.265 3.697 3.960 0.004 0.000 0.217 301 G C 1.505 176.411 174.900 0.010 0.000 1.150 301 G CA 0.902 46.005 45.100 0.006 0.000 0.776 301 G HN 0.570 nan 8.290 nan 0.000 0.542 302 E N 0.427 120.630 120.200 0.006 0.000 2.077 302 E HA -0.012 4.341 4.350 0.004 0.000 0.193 302 E C 2.708 179.315 176.600 0.011 0.000 0.989 302 E CA 0.997 57.402 56.400 0.009 0.000 0.800 302 E CB -0.215 29.487 29.700 0.005 0.000 0.746 302 E HN 0.331 nan 8.360 nan 0.000 0.452 303 A N 1.117 123.940 122.820 0.005 0.000 1.855 303 A HA -0.137 4.186 4.320 0.004 0.000 0.215 303 A C 2.179 179.772 177.584 0.015 0.000 1.191 303 A CA 1.316 53.357 52.037 0.006 0.000 0.613 303 A CB -0.667 18.331 19.000 -0.004 0.000 0.829 303 A HN 0.331 nan 8.150 nan 0.000 0.442 304 I N -0.317 120.261 120.570 0.012 0.000 2.194 304 I HA -0.356 3.816 4.170 0.004 0.000 0.246 304 I C 2.854 178.991 176.117 0.033 0.000 1.093 304 I CA 2.056 63.367 61.300 0.019 0.000 1.355 304 I CB -0.385 37.624 38.000 0.015 0.000 1.046 304 I HN 0.590 nan 8.210 nan 0.000 0.413 305 Q N 1.173 120.994 119.800 0.034 0.000 2.046 305 Q HA -0.281 4.062 4.340 0.004 0.000 0.200 305 Q C 2.170 178.201 176.000 0.051 0.000 0.975 305 Q CA 1.860 57.688 55.803 0.043 0.000 0.836 305 Q CB -0.143 28.616 28.738 0.036 0.000 0.896 305 Q HN 0.494 nan 8.270 nan 0.000 0.428 306 E N -0.566 119.659 120.200 0.042 0.000 2.130 306 E HA -0.192 4.160 4.350 0.004 0.000 0.196 306 E C 1.845 178.484 176.600 0.064 0.000 0.998 306 E CA 1.497 57.923 56.400 0.043 0.000 0.806 306 E CB 0.134 29.851 29.700 0.028 0.000 0.738 306 E HN 0.311 nan 8.360 nan 0.000 0.459 307 V N 0.596 120.557 119.914 0.078 0.000 2.407 307 V HA -0.223 3.900 4.120 0.004 0.000 0.245 307 V C 2.352 178.580 176.094 0.224 0.000 1.041 307 V CA 1.679 64.058 62.300 0.132 0.000 1.040 307 V CB -0.387 31.503 31.823 0.113 0.000 0.671 307 V HN 0.362 nan 8.190 nan 0.000 0.455 308 M N 0.800 120.485 119.600 0.142 0.000 2.080 308 M HA -0.216 4.266 4.480 0.004 0.000 0.260 308 M C 1.861 178.275 176.300 0.189 0.000 1.068 308 M CA 1.969 57.345 55.300 0.127 0.000 1.109 308 M CB -0.484 32.154 32.600 0.063 0.000 1.342 308 M HN 0.370 nan 8.290 nan 0.000 0.405 309 E N -0.784 119.499 120.200 0.139 0.000 2.511 309 E HA -0.039 4.313 4.350 0.004 0.000 0.196 309 E C 1.556 178.226 176.600 0.117 0.000 1.066 309 E CA 0.713 57.186 56.400 0.122 0.000 0.871 309 E CB -0.286 29.462 29.700 0.079 0.000 0.863 309 E HN 0.686 nan 8.360 nan 0.000 0.520 310 S N -0.277 115.506 115.700 0.138 0.000 2.562 310 S HA -0.018 4.454 4.470 0.004 0.000 0.221 310 S C 0.322 174.887 174.600 -0.059 0.000 0.975 310 S CA -0.185 58.030 58.200 0.025 0.000 0.918 310 S CB -0.115 63.074 63.200 -0.019 0.000 0.772 310 S HN 0.088 nan 8.310 nan 0.000 0.531 311 Y N 2.634 122.950 120.300 0.028 0.000 2.352 311 Y HA 0.541 5.094 4.550 0.004 0.000 0.326 311 Y C 0.374 176.303 175.900 0.048 0.000 1.166 311 Y CA -1.133 56.987 58.100 0.034 0.000 1.182 311 Y CB 1.109 39.590 38.460 0.035 0.000 1.216 311 Y HN 0.367 nan 8.280 nan 0.000 0.474 312 E N 1.480 121.786 120.200 0.176 0.000 2.314 312 E HA 0.699 5.052 4.350 0.004 0.000 0.272 312 E C -1.783 174.914 176.600 0.161 0.000 0.884 312 E CA -1.149 55.338 56.400 0.146 0.000 0.753 312 E CB 2.230 31.978 29.700 0.079 0.000 1.213 312 E HN 0.414 nan 8.360 nan 0.000 0.432 313 V N -0.924 119.100 119.914 0.183 0.000 3.078 313 V HA 0.666 4.788 4.120 0.004 0.000 0.311 313 V C -0.944 175.265 176.094 0.192 0.000 1.138 313 V CA -0.887 61.517 62.300 0.173 0.000 1.007 313 V CB 1.891 33.816 31.823 0.171 0.000 1.045 313 V HN 0.928 nan 8.190 nan 0.000 0.432 314 E N 1.791 122.072 120.200 0.136 0.000 2.224 314 E HA 0.697 5.050 4.350 0.004 0.000 0.265 314 E C -1.739 174.918 176.600 0.095 0.000 0.878 314 E CA -0.774 55.698 56.400 0.120 0.000 0.759 314 E CB 1.982 31.715 29.700 0.056 0.000 1.164 314 E HN 0.814 nan 8.360 nan 0.000 0.414 315 I N 4.064 124.730 120.570 0.160 0.000 2.500 315 I HA 0.190 4.362 4.170 0.004 0.000 0.286 315 I C -0.950 175.231 176.117 0.106 0.000 1.063 315 I CA -0.702 60.634 61.300 0.059 0.000 1.062 315 I CB 1.801 39.817 38.000 0.027 0.000 1.223 315 I HN 0.597 nan 8.210 nan 0.000 0.435 316 D N 5.507 125.920 120.400 0.022 0.000 2.828 316 D HA -0.167 4.476 4.640 0.004 0.000 0.241 316 D C 1.136 177.472 176.300 0.059 0.000 1.142 316 D CA 1.466 55.493 54.000 0.046 0.000 0.755 316 D CB -0.710 40.143 40.800 0.088 0.000 1.014 316 D HN 1.171 nan 8.370 nan 0.000 0.420 317 G N 0.243 109.063 108.800 0.034 0.000 2.200 317 G HA2 -0.380 3.583 3.960 0.004 0.000 0.267 317 G HA3 -0.380 3.583 3.960 0.004 0.000 0.267 317 G C 0.352 175.254 174.900 0.004 0.000 0.993 317 G CA 1.284 46.396 45.100 0.019 0.000 0.701 317 G HN 0.664 nan 8.290 nan 0.000 0.524 318 K N 0.186 120.594 120.400 0.013 0.000 2.375 318 K HA 0.644 4.966 4.320 0.004 0.000 0.249 318 K C 0.098 176.624 176.600 -0.124 0.000 0.942 318 K CA -0.111 56.121 56.287 -0.091 0.000 0.806 318 K CB 1.486 33.908 32.500 -0.131 0.000 1.227 318 K HN 0.243 nan 8.250 nan 0.000 0.430 319 T N -0.239 114.170 114.554 -0.241 0.000 2.888 319 T HA 0.565 4.918 4.350 0.004 0.000 0.284 319 T C -0.985 173.542 174.700 -0.289 0.000 1.017 319 T CA -0.485 61.538 62.100 -0.128 0.000 1.022 319 T CB 0.602 69.442 68.868 -0.046 0.000 1.013 319 T HN 0.405 nan 8.240 nan 0.000 0.465 320 Y N 0.025 120.362 120.300 0.062 0.000 2.553 320 Y HA 0.499 5.052 4.550 0.004 0.000 0.347 320 Y C -0.009 175.934 175.900 0.071 0.000 1.019 320 Y CA -1.198 56.942 58.100 0.068 0.000 1.032 320 Y CB 2.287 40.799 38.460 0.087 0.000 1.284 320 Y HN 0.749 nan 8.280 nan 0.000 0.466 321 Q N 2.195 122.134 119.800 0.232 0.000 2.331 321 Q HA 0.511 4.854 4.340 0.004 0.000 0.257 321 Q C -1.078 175.026 176.000 0.172 0.000 0.957 321 Q CA -0.640 55.263 55.803 0.167 0.000 0.923 321 Q CB 1.057 29.864 28.738 0.114 0.000 1.212 321 Q HN 0.672 nan 8.270 nan 0.000 0.443 322 V N 4.901 124.915 119.914 0.166 0.000 2.843 322 V HA -0.103 4.019 4.120 0.004 0.000 0.305 322 V C 0.239 176.394 176.094 0.100 0.000 1.120 322 V CA 0.785 63.157 62.300 0.120 0.000 1.254 322 V CB -0.089 31.794 31.823 0.101 0.000 0.901 322 V HN 0.783 nan 8.190 nan 0.000 0.503 323 K N 4.293 124.738 120.400 0.074 0.000 2.464 323 K HA 0.664 4.986 4.320 0.004 0.000 0.253 323 K C -3.269 173.363 176.600 0.053 0.000 0.933 323 K CA -2.212 54.114 56.287 0.065 0.000 0.801 323 K CB 2.463 35.001 32.500 0.063 0.000 1.271 323 K HN 0.262 nan 8.250 nan 0.000 0.430 324 P HA 0.179 nan 4.420 nan 0.000 0.274 324 P C -0.523 176.805 177.300 0.046 0.000 1.231 324 P CA -0.372 62.764 63.100 0.060 0.000 0.790 324 P CB 0.514 32.248 31.700 0.057 0.000 0.951 325 I N 3.600 124.201 120.570 0.052 0.000 2.278 325 I HA 0.123 4.296 4.170 0.004 0.000 0.296 325 I C 1.982 178.091 176.117 -0.013 0.000 1.121 325 I CA -0.204 61.091 61.300 -0.009 0.000 1.267 325 I CB 0.299 38.250 38.000 -0.081 0.000 1.447 325 I HN 0.446 nan 8.210 nan 0.000 0.509 326 R N 4.952 125.448 120.500 -0.005 0.000 2.139 326 R HA -0.198 4.144 4.340 0.004 0.000 0.243 326 R C 1.051 177.342 176.300 -0.014 0.000 1.145 326 R CA 1.870 57.969 56.100 -0.000 0.000 0.976 326 R CB -0.440 29.863 30.300 0.005 0.000 0.866 326 R HN 0.668 nan 8.270 nan 0.000 0.449 327 N N 0.892 119.567 118.700 -0.042 0.000 2.313 327 N HA 0.086 4.828 4.740 0.004 0.000 0.207 327 N C -0.081 175.375 175.510 -0.090 0.000 1.141 327 N CA 0.061 53.080 53.050 -0.051 0.000 0.830 327 N CB 0.266 38.723 38.487 -0.051 0.000 1.008 327 N HN 0.267 nan 8.380 nan 0.000 0.481 328 L N 0.522 121.679 121.223 -0.110 0.000 2.303 328 L HA 0.483 4.825 4.340 0.004 0.000 0.266 328 L C -0.737 176.134 176.870 0.002 0.000 1.011 328 L CA -0.896 53.843 54.840 -0.168 0.000 0.818 328 L CB 1.702 43.474 42.059 -0.480 0.000 1.326 328 L HN 0.215 nan 8.230 nan 0.000 0.435 329 N N -0.532 118.219 118.700 0.085 0.000 3.355 329 N HA 0.391 5.134 4.740 0.004 0.000 0.238 329 N C -0.727 174.890 175.510 0.179 0.000 1.466 329 N CA -0.627 52.505 53.050 0.137 0.000 0.882 329 N CB 0.521 39.058 38.487 0.084 0.000 1.406 329 N HN 0.563 nan 8.380 nan 0.000 0.500 330 G N -1.773 107.093 108.800 0.109 0.000 2.588 330 G HA2 0.579 4.541 3.960 0.004 0.000 0.281 330 G HA3 0.579 4.541 3.960 0.004 0.000 0.281 330 G C -0.916 174.000 174.900 0.026 0.000 1.236 330 G CA -0.079 45.032 45.100 0.019 0.000 0.969 330 G HN 1.171 nan 8.290 nan 0.000 0.504 331 H N -2.965 116.075 119.070 -0.050 0.000 3.068 331 H HA 0.577 5.136 4.556 0.005 0.000 0.342 331 H C -0.296 174.911 175.328 -0.202 0.000 1.284 331 H CA -0.527 55.420 56.048 -0.169 0.000 1.181 331 H CB 0.550 29.974 29.762 -0.562 0.000 1.898 331 H HN 0.658 nan 8.280 nan 0.000 0.540 332 S N 1.534 117.081 115.700 -0.254 0.000 2.592 332 S HA 0.516 4.989 4.470 0.004 0.000 0.271 332 S C -0.064 174.418 174.600 -0.196 0.000 1.326 332 S CA -0.700 57.134 58.200 -0.610 0.000 1.024 332 S CB 0.326 63.118 63.200 -0.680 0.000 0.921 332 S HN 0.559 nan 8.310 nan 0.000 0.527 333 I N 1.692 122.158 120.570 -0.173 0.000 2.474 333 I HA 0.596 4.769 4.170 0.004 0.000 0.294 333 I C 0.736 176.856 176.117 0.005 0.000 1.005 333 I CA -0.697 60.608 61.300 0.009 0.000 1.113 333 I CB 1.982 40.044 38.000 0.103 0.000 1.289 333 I HN 0.894 nan 8.210 nan 0.000 0.436 334 G N 3.451 112.250 108.800 -0.001 0.000 2.685 334 G HA2 0.368 4.331 3.960 0.004 0.000 0.298 334 G HA3 0.368 4.331 3.960 0.004 0.000 0.298 334 G C -1.143 173.773 174.900 0.026 0.000 1.277 334 G CA -0.558 44.538 45.100 -0.008 0.000 0.986 334 G HN 0.580 nan 8.290 nan 0.000 0.487 335 Q N -0.325 119.506 119.800 0.051 0.000 2.255 335 Q HA 0.106 4.449 4.340 0.004 0.000 0.280 335 Q C -0.534 175.549 176.000 0.138 0.000 1.068 335 Q CA 0.149 55.959 55.803 0.012 0.000 0.911 335 Q CB -0.152 28.624 28.738 0.063 0.000 1.157 335 Q HN 0.580 nan 8.270 nan 0.000 0.380 336 Y N 1.079 121.404 120.300 0.041 0.000 4.409 336 Y HA -0.312 4.241 4.550 0.005 0.000 0.228 336 Y C -0.094 175.857 175.900 0.086 0.000 1.108 336 Y CA 1.388 59.518 58.100 0.050 0.000 1.955 336 Y CB -1.292 37.233 38.460 0.109 0.000 1.615 336 Y HN 0.668 nan 8.280 nan 0.000 0.665 337 R N 0.511 121.060 120.500 0.082 0.000 2.576 337 R HA 0.382 4.724 4.340 0.004 0.000 0.283 337 R C 0.867 177.158 176.300 -0.015 0.000 1.493 337 R CA -0.531 55.515 56.100 -0.090 0.000 1.170 337 R CB 0.141 30.103 30.300 -0.563 0.000 1.189 337 R HN 0.153 nan 8.270 nan 0.000 0.542 338 I N 1.959 122.565 120.570 0.061 0.000 2.236 338 I HA -0.242 3.930 4.170 0.004 0.000 0.249 338 I C 0.038 176.267 176.117 0.187 0.000 1.102 338 I CA 1.897 63.279 61.300 0.137 0.000 1.365 338 I CB -0.077 37.954 38.000 0.052 0.000 1.051 338 I HN 0.585 nan 8.210 nan 0.000 0.420 339 H N -0.488 118.469 119.070 -0.189 0.000 2.736 339 H HA 0.438 4.997 4.556 0.005 0.000 0.271 339 H C 1.196 176.439 175.328 -0.141 0.000 1.184 339 H CA -0.024 55.913 56.048 -0.185 0.000 1.378 339 H CB 1.044 30.650 29.762 -0.260 0.000 1.428 339 H HN 0.255 nan 8.280 nan 0.000 0.500 340 A N 2.265 125.060 122.820 -0.043 0.000 1.940 340 A HA -0.069 4.253 4.320 0.004 0.000 0.219 340 A C 1.980 179.518 177.584 -0.077 0.000 1.176 340 A CA 2.005 53.969 52.037 -0.121 0.000 0.631 340 A CB -0.063 18.862 19.000 -0.126 0.000 0.814 340 A HN 0.856 nan 8.150 nan 0.000 0.446 341 G N -2.432 106.350 108.800 -0.031 0.000 3.609 341 G HA2 0.017 3.979 3.960 0.004 0.000 0.219 341 G HA3 0.017 3.979 3.960 0.004 0.000 0.219 341 G C 0.201 175.114 174.900 0.023 0.000 0.951 341 G CA 0.004 45.108 45.100 0.006 0.000 0.867 341 G HN 0.374 nan 8.290 nan 0.000 0.478 342 K N 1.622 122.025 120.400 0.004 0.000 2.110 342 K HA 0.600 4.923 4.320 0.004 0.000 0.263 342 K C -0.222 176.430 176.600 0.087 0.000 0.975 342 K CA 0.077 56.399 56.287 0.059 0.000 0.895 342 K CB 1.732 34.293 32.500 0.101 0.000 1.060 342 K HN 0.282 nan 8.250 nan 0.000 0.448 343 T N -1.974 112.648 114.554 0.113 0.000 2.885 343 T HA 0.450 4.802 4.350 0.004 0.000 0.285 343 T C -0.468 174.306 174.700 0.123 0.000 1.019 343 T CA -0.824 61.342 62.100 0.109 0.000 1.010 343 T CB 1.269 70.185 68.868 0.079 0.000 1.022 343 T HN 0.133 nan 8.240 nan 0.000 0.466 344 V N 5.376 125.357 119.914 0.111 0.000 2.313 344 V HA 0.443 4.565 4.120 0.004 0.000 0.278 344 V C -1.976 174.149 176.094 0.052 0.000 1.017 344 V CA -1.917 60.423 62.300 0.067 0.000 0.823 344 V CB 0.996 32.847 31.823 0.047 0.000 1.010 344 V HN 0.835 nan 8.190 nan 0.000 0.443 345 P HA 0.267 nan 4.420 nan 0.000 0.274 345 P C 0.313 177.636 177.300 0.038 0.000 1.237 345 P CA -0.094 63.029 63.100 0.039 0.000 0.793 345 P CB 1.332 33.050 31.700 0.029 0.000 0.977 346 I N -1.357 119.241 120.570 0.047 0.000 3.856 346 I HA 0.349 4.521 4.170 0.004 0.000 0.330 346 I C -0.171 175.970 176.117 0.041 0.000 1.546 346 I CA -0.594 60.736 61.300 0.050 0.000 1.132 346 I CB -0.262 37.787 38.000 0.082 0.000 1.157 346 I HN 0.058 nan 8.210 nan 0.000 0.440 347 I N -1.360 119.229 120.570 0.032 0.000 3.093 347 I HA 0.543 4.716 4.170 0.004 0.000 0.308 347 I C -0.285 175.844 176.117 0.021 0.000 1.303 347 I CA -1.327 59.989 61.300 0.027 0.000 0.975 347 I CB 1.309 39.325 38.000 0.026 0.000 1.286 347 I HN 0.152 nan 8.210 nan 0.000 0.459 348 K N 1.052 121.463 120.400 0.018 0.000 2.156 348 K HA 0.639 4.962 4.320 0.004 0.000 0.242 348 K C 0.759 177.368 176.600 0.014 0.000 1.033 348 K CA 0.001 56.297 56.287 0.014 0.000 0.878 348 K CB -0.135 32.373 32.500 0.014 0.000 1.057 348 K HN 1.867 nan 8.250 nan 0.000 0.505 349 G N -0.496 108.311 108.800 0.011 0.000 2.182 349 G HA2 -0.175 3.787 3.960 0.004 0.000 0.248 349 G HA3 -0.175 3.787 3.960 0.004 0.000 0.248 349 G C 0.289 175.196 174.900 0.013 0.000 1.042 349 G CA -0.086 45.021 45.100 0.011 0.000 0.775 349 G HN 0.959 nan 8.290 nan 0.000 0.501 350 G N -1.109 107.699 108.800 0.013 0.000 2.557 350 G HA2 0.641 4.604 3.960 0.004 0.000 0.302 350 G HA3 0.641 4.604 3.960 0.004 0.000 0.302 350 G C -0.013 174.896 174.900 0.016 0.000 1.311 350 G CA -0.532 44.578 45.100 0.016 0.000 1.030 350 G HN 0.430 nan 8.290 nan 0.000 0.509 351 E N -0.853 119.359 120.200 0.021 0.000 2.398 351 E HA 0.331 4.683 4.350 0.004 0.000 0.263 351 E C 0.845 177.455 176.600 0.016 0.000 1.046 351 E CA 0.133 56.545 56.400 0.021 0.000 0.908 351 E CB 1.237 30.954 29.700 0.029 0.000 0.963 351 E HN 0.433 nan 8.360 nan 0.000 0.431 352 A N 2.807 125.635 122.820 0.014 0.000 2.278 352 A HA 0.035 4.358 4.320 0.004 0.000 0.212 352 A C 0.588 178.178 177.584 0.010 0.000 1.213 352 A CA -0.096 51.946 52.037 0.008 0.000 0.840 352 A CB -0.115 18.889 19.000 0.006 0.000 0.866 352 A HN 0.528 nan 8.150 nan 0.000 0.489 353 T N 1.591 116.157 114.554 0.020 0.000 2.946 353 T HA 0.172 4.525 4.350 0.004 0.000 0.311 353 T C 0.513 175.226 174.700 0.021 0.000 1.063 353 T CA 0.465 62.581 62.100 0.027 0.000 1.139 353 T CB 0.343 69.237 68.868 0.044 0.000 0.994 353 T HN 0.482 nan 8.240 nan 0.000 0.547 354 R N 1.641 122.153 120.500 0.020 0.000 2.573 354 R HA 0.495 4.838 4.340 0.004 0.000 0.272 354 R C 0.246 176.560 176.300 0.023 0.000 1.009 354 R CA -0.788 55.314 56.100 0.003 0.000 1.059 354 R CB 0.858 31.154 30.300 -0.006 0.000 1.112 354 R HN 0.544 nan 8.270 nan 0.000 0.517 355 M N 1.586 121.172 119.600 -0.023 0.000 2.211 355 M HA 0.167 4.649 4.480 0.004 0.000 0.356 355 M C -0.141 176.182 176.300 0.038 0.000 1.216 355 M CA 0.430 55.727 55.300 -0.004 0.000 1.134 355 M CB 1.091 33.570 32.600 -0.203 0.000 1.564 355 M HN 0.396 nan 8.290 nan 0.000 0.463 356 E N 1.036 121.304 120.200 0.114 0.000 2.232 356 E HA 0.224 4.577 4.350 0.004 0.000 0.264 356 E C -0.857 175.784 176.600 0.069 0.000 0.973 356 E CA -0.822 55.618 56.400 0.068 0.000 0.849 356 E CB 1.512 31.257 29.700 0.075 0.000 1.198 356 E HN 0.547 nan 8.360 nan 0.000 0.407 357 E N 0.207 120.422 120.200 0.025 0.000 2.415 357 E HA 0.070 4.422 4.350 0.004 0.000 0.263 357 E C 0.452 177.113 176.600 0.101 0.000 0.995 357 E CA 0.861 57.279 56.400 0.029 0.000 0.915 357 E CB 0.151 29.850 29.700 -0.002 0.000 0.951 357 E HN 0.727 nan 8.360 nan 0.000 0.449 358 G N 3.584 112.473 108.800 0.149 0.000 2.176 358 G HA2 -0.286 3.677 3.960 0.004 0.000 0.253 358 G HA3 -0.286 3.677 3.960 0.004 0.000 0.253 358 G C 0.018 175.060 174.900 0.238 0.000 0.979 358 G CA 0.356 45.606 45.100 0.250 0.000 0.641 358 G HN 0.621 nan 8.290 nan 0.000 0.530 359 E N -0.346 119.960 120.200 0.178 0.000 2.374 359 E HA 0.495 4.848 4.350 0.004 0.000 0.260 359 E C -0.167 176.500 176.600 0.113 0.000 1.101 359 E CA -0.365 56.119 56.400 0.140 0.000 0.907 359 E CB 1.905 31.726 29.700 0.201 0.000 1.014 359 E HN 0.110 nan 8.360 nan 0.000 0.427 360 V N 2.771 122.673 119.914 -0.021 0.000 2.495 360 V HA 0.295 4.418 4.120 0.004 0.000 0.298 360 V C -1.157 174.836 176.094 -0.169 0.000 1.031 360 V CA -0.601 61.647 62.300 -0.088 0.000 0.871 360 V CB 0.591 32.322 31.823 -0.152 0.000 0.988 360 V HN 0.532 nan 8.190 nan 0.000 0.432 361 Y N 1.918 122.150 120.300 -0.113 0.000 2.462 361 Y HA 0.716 5.268 4.550 0.004 0.000 0.346 361 Y C 0.325 176.117 175.900 -0.180 0.000 0.976 361 Y CA -0.731 57.293 58.100 -0.127 0.000 1.044 361 Y CB 2.195 40.590 38.460 -0.109 0.000 1.230 361 Y HN 0.657 nan 8.280 nan 0.000 0.455 362 A N 4.568 127.284 122.820 -0.173 0.000 2.280 362 A HA 0.579 4.902 4.320 0.004 0.000 0.320 362 A C -0.990 176.457 177.584 -0.230 0.000 1.366 362 A CA -0.499 51.352 52.037 -0.310 0.000 0.938 362 A CB -0.315 18.192 19.000 -0.822 0.000 1.157 362 A HN 0.532 nan 8.150 nan 0.000 0.536 363 I N 3.521 124.040 120.570 -0.084 0.000 2.291 363 I HA 0.254 4.427 4.170 0.004 0.000 0.292 363 I C 0.264 176.353 176.117 -0.046 0.000 1.064 363 I CA 0.127 61.398 61.300 -0.049 0.000 1.269 363 I CB 0.041 38.029 38.000 -0.021 0.000 1.418 363 I HN 0.840 nan 8.210 nan 0.000 0.485 364 E N 4.221 124.390 120.200 -0.051 0.000 2.292 364 E HA 0.679 5.031 4.350 0.004 0.000 0.272 364 E C -0.887 175.672 176.600 -0.069 0.000 0.881 364 E CA -0.863 55.483 56.400 -0.091 0.000 0.754 364 E CB 2.285 31.927 29.700 -0.097 0.000 1.201 364 E HN 0.461 nan 8.360 nan 0.000 0.425 365 T N -0.196 114.250 114.554 -0.179 0.000 2.907 365 T HA 0.709 5.061 4.350 0.004 0.000 0.292 365 T C -0.956 173.577 174.700 -0.278 0.000 1.043 365 T CA -0.720 61.337 62.100 -0.072 0.000 1.003 365 T CB 0.764 69.623 68.868 -0.016 0.000 1.084 365 T HN 0.355 nan 8.240 nan 0.000 0.483 366 F N 0.257 120.186 119.950 -0.035 0.000 2.547 366 F HA 0.692 5.222 4.527 0.004 0.000 0.316 366 F C 0.673 176.442 175.800 -0.051 0.000 1.121 366 F CA -0.660 57.302 58.000 -0.063 0.000 0.911 366 F CB 2.503 41.451 39.000 -0.087 0.000 1.179 366 F HN 1.052 nan 8.300 nan 0.000 0.443 367 G N 0.688 109.544 108.800 0.092 0.000 2.416 367 G HA2 0.557 4.520 3.960 0.004 0.000 0.329 367 G HA3 0.557 4.520 3.960 0.004 0.000 0.329 367 G C -1.335 173.582 174.900 0.028 0.000 1.173 367 G CA -0.664 44.462 45.100 0.044 0.000 0.929 367 G HN 0.645 nan 8.290 nan 0.000 0.475 368 S N -0.576 115.133 115.700 0.015 0.000 2.556 368 S HA 0.564 5.036 4.470 0.004 0.000 0.271 368 S C 0.797 175.371 174.600 -0.043 0.000 1.135 368 S CA 0.139 58.328 58.200 -0.019 0.000 0.858 368 S CB 1.672 64.857 63.200 -0.025 0.000 1.114 368 S HN 1.080 nan 8.310 nan 0.000 0.468 369 T N 0.776 115.251 114.554 -0.132 0.000 3.122 369 T HA 0.406 4.758 4.350 0.004 0.000 0.250 369 T C 1.012 175.650 174.700 -0.103 0.000 1.067 369 T CA 0.350 62.278 62.100 -0.286 0.000 0.966 369 T CB -0.069 68.227 68.868 -0.953 0.000 1.002 369 T HN 0.678 nan 8.240 nan 0.000 0.542 370 G N 1.340 110.109 108.800 -0.052 0.000 3.182 370 G HA2 0.318 4.281 3.960 0.004 0.000 0.167 370 G HA3 0.318 4.281 3.960 0.004 0.000 0.167 370 G C 0.826 175.745 174.900 0.032 0.000 1.537 370 G CA -0.579 44.518 45.100 -0.004 0.000 1.046 370 G HN 0.121 nan 8.290 nan 0.000 0.580 371 K N 0.184 120.596 120.400 0.019 0.000 2.365 371 K HA 0.115 4.437 4.320 0.004 0.000 0.197 371 K C 1.477 178.088 176.600 0.018 0.000 1.042 371 K CA 0.810 57.110 56.287 0.023 0.000 0.987 371 K CB 0.377 32.888 32.500 0.017 0.000 0.779 371 K HN 0.900 nan 8.250 nan 0.000 0.484 372 G N 1.206 110.010 108.800 0.007 0.000 2.137 372 G HA2 -0.215 3.748 3.960 0.004 0.000 0.237 372 G HA3 -0.215 3.748 3.960 0.004 0.000 0.237 372 G C -0.114 174.778 174.900 -0.013 0.000 1.002 372 G CA 0.273 45.374 45.100 0.002 0.000 0.702 372 G HN 0.102 nan 8.290 nan 0.000 0.515 373 V N -0.695 119.210 119.914 -0.016 0.000 2.888 373 V HA 0.792 4.914 4.120 0.004 0.000 0.309 373 V C 0.407 176.488 176.094 -0.021 0.000 1.114 373 V CA -0.578 61.710 62.300 -0.020 0.000 0.940 373 V CB 1.946 33.773 31.823 0.007 0.000 1.021 373 V HN 1.160 nan 8.190 nan 0.000 0.426 374 V N 0.563 120.429 119.914 -0.080 0.000 2.769 374 V HA 0.829 4.951 4.120 0.004 0.000 0.312 374 V C -0.581 175.463 176.094 -0.082 0.000 1.058 374 V CA -0.322 61.881 62.300 -0.161 0.000 0.952 374 V CB 1.830 33.478 31.823 -0.292 0.000 1.019 374 V HN 1.134 nan 8.190 nan 0.000 0.445 375 H N -0.526 118.477 119.070 -0.112 0.000 2.928 375 H HA 0.585 5.143 4.556 0.004 0.000 0.371 375 H C -1.497 173.777 175.328 -0.090 0.000 1.186 375 H CA -0.892 55.102 56.048 -0.090 0.000 1.134 375 H CB 1.607 31.325 29.762 -0.073 0.000 1.824 375 H HN 0.619 nan 8.280 nan 0.000 0.554 376 D N 1.018 121.414 120.400 -0.006 0.000 2.455 376 D HA 0.280 4.923 4.640 0.004 0.000 0.241 376 D C -0.272 176.020 176.300 -0.012 0.000 1.138 376 D CA 1.171 55.144 54.000 -0.045 0.000 0.877 376 D CB 0.639 41.424 40.800 -0.026 0.000 1.187 376 D HN 0.547 nan 8.370 nan 0.000 0.451 377 D N 0.713 121.077 120.400 -0.060 0.000 2.648 377 D HA 0.420 5.063 4.640 0.004 0.000 0.244 377 D C -0.524 175.754 176.300 -0.038 0.000 1.244 377 D CA -0.443 53.538 54.000 -0.030 0.000 0.772 377 D CB 0.812 41.576 40.800 -0.060 0.000 1.379 377 D HN 0.342 nan 8.370 nan 0.000 0.428 378 M N -0.498 119.091 119.600 -0.019 0.000 7.319 378 M HA -0.217 4.265 4.480 0.004 0.000 0.157 378 M C -0.283 176.028 176.300 0.019 0.000 0.480 378 M CA 0.774 56.071 55.300 -0.005 0.000 1.311 378 M CB -0.696 31.892 32.600 -0.021 0.000 0.421 378 M HN 0.509 nan 8.290 nan 0.000 0.190 379 E N -0.221 120.008 120.200 0.047 0.000 2.404 379 E HA 0.207 4.560 4.350 0.004 0.000 0.261 379 E C -0.659 175.976 176.600 0.059 0.000 1.074 379 E CA -0.295 56.140 56.400 0.060 0.000 0.917 379 E CB 1.137 30.887 29.700 0.082 0.000 0.965 379 E HN 0.472 nan 8.360 nan 0.000 0.433 380 C N 2.088 121.409 119.300 0.036 0.000 2.463 380 C HA 0.310 4.772 4.460 0.004 0.000 0.380 380 C C 1.427 176.433 174.990 0.026 0.000 1.264 380 C CA 0.210 59.202 59.018 -0.042 0.000 2.161 380 C CB -0.145 27.498 27.740 -0.161 0.000 2.515 380 C HN 0.811 nan 8.230 nan 0.000 0.565 381 S N 1.904 117.591 115.700 -0.022 0.000 2.691 381 S HA 0.217 4.690 4.470 0.004 0.000 0.258 381 S C -0.130 174.441 174.600 -0.048 0.000 1.078 381 S CA -0.064 58.178 58.200 0.070 0.000 1.000 381 S CB -0.305 62.914 63.200 0.032 0.000 0.942 381 S HN 0.845 nan 8.310 nan 0.000 0.521 382 H N 0.884 119.698 119.070 -0.427 0.000 2.502 382 H HA 0.720 5.279 4.556 0.004 0.000 0.327 382 H C -1.323 173.542 175.328 -0.772 0.000 1.099 382 H CA -0.143 55.604 56.048 -0.502 0.000 1.323 382 H CB 0.418 29.901 29.762 -0.465 0.000 1.450 382 H HN 0.316 nan 8.280 nan 0.000 0.502 383 Y N 1.106 121.086 120.300 -0.533 0.000 2.562 383 Y HA 0.459 5.011 4.550 0.004 0.000 0.345 383 Y C -0.403 175.103 175.900 -0.657 0.000 1.045 383 Y CA -0.959 56.793 58.100 -0.579 0.000 1.028 383 Y CB 2.034 39.984 38.460 -0.851 0.000 1.297 383 Y HN 0.496 nan 8.280 nan 0.000 0.463 384 M N 2.210 121.805 119.600 -0.008 0.000 2.365 384 M HA 0.333 4.816 4.480 0.004 0.000 0.288 384 M C -1.653 174.813 176.300 0.277 0.000 1.152 384 M CA -0.663 54.732 55.300 0.160 0.000 0.948 384 M CB 1.959 34.646 32.600 0.145 0.000 1.729 384 M HN 0.704 nan 8.290 nan 0.000 0.487 385 K N 2.641 123.244 120.400 0.339 0.000 2.382 385 K HA 0.101 4.423 4.320 0.004 0.000 0.275 385 K C -0.269 176.465 176.600 0.222 0.000 1.009 385 K CA -0.136 56.309 56.287 0.264 0.000 0.970 385 K CB 0.538 33.185 32.500 0.245 0.000 0.934 385 K HN 0.732 nan 8.250 nan 0.000 0.479 386 N N 4.470 123.270 118.700 0.167 0.000 2.416 386 N HA -0.078 4.664 4.740 0.004 0.000 0.265 386 N C 0.690 176.308 175.510 0.181 0.000 1.195 386 N CA 0.202 53.350 53.050 0.164 0.000 0.943 386 N CB 0.187 38.736 38.487 0.104 0.000 1.115 386 N HN 0.595 nan 8.380 nan 0.000 0.481 387 F N 3.857 123.858 119.950 0.086 0.000 2.192 387 F HA -0.206 4.323 4.527 0.005 0.000 0.301 387 F C 1.406 177.245 175.800 0.065 0.000 1.079 387 F CA 1.593 59.641 58.000 0.080 0.000 1.303 387 F CB 0.368 39.419 39.000 0.084 0.000 1.024 387 F HN 0.535 nan 8.300 nan 0.000 0.494 388 D N -0.467 120.011 120.400 0.131 0.000 2.333 388 D HA 0.051 4.693 4.640 0.004 0.000 0.208 388 D C 0.689 176.985 176.300 -0.007 0.000 0.984 388 D CA 0.361 54.388 54.000 0.045 0.000 0.873 388 D CB -0.040 40.830 40.800 0.115 0.000 0.935 388 D HN -0.005 nan 8.370 nan 0.000 0.521 389 V N 1.039 120.957 119.914 0.005 0.000 2.740 389 V HA 0.385 4.508 4.120 0.004 0.000 0.303 389 V C 1.257 177.335 176.094 -0.028 0.000 1.054 389 V CA -0.033 62.266 62.300 -0.002 0.000 1.106 389 V CB 1.341 33.173 31.823 0.014 0.000 0.957 389 V HN 0.055 nan 8.190 nan 0.000 0.486 390 G N 1.410 110.201 108.800 -0.015 0.000 2.702 390 G HA2 0.382 4.344 3.960 0.004 0.000 0.254 390 G HA3 0.382 4.344 3.960 0.004 0.000 0.254 390 G C -0.564 174.351 174.900 0.024 0.000 1.380 390 G CA -0.710 44.389 45.100 -0.001 0.000 1.042 390 G HN 0.832 nan 8.290 nan 0.000 0.557 391 H N -1.341 117.709 119.070 -0.033 0.000 3.034 391 H HA 0.331 4.889 4.556 0.004 0.000 0.324 391 H C -0.534 174.785 175.328 -0.015 0.000 1.015 391 H CA 0.419 56.451 56.048 -0.026 0.000 1.429 391 H CB 0.508 30.253 29.762 -0.027 0.000 1.429 391 H HN 0.111 nan 8.280 nan 0.000 0.585 392 V N 8.550 128.087 119.914 -0.629 0.000 2.447 392 V HA 0.269 4.391 4.120 0.004 0.000 0.292 392 V C -2.200 173.545 176.094 -0.582 0.000 1.021 392 V CA -1.631 60.401 62.300 -0.446 0.000 0.850 392 V CB 1.511 33.216 31.823 -0.197 0.000 1.005 392 V HN 0.845 nan 8.190 nan 0.000 0.426 393 P HA 0.399 nan 4.420 nan 0.000 0.276 393 P C -0.912 176.326 177.300 -0.104 0.000 1.243 393 P CA -0.138 62.840 63.100 -0.205 0.000 0.768 393 P CB 0.492 32.168 31.700 -0.039 0.000 0.856 394 I N 4.334 124.867 120.570 -0.061 0.000 2.418 394 I HA 0.285 4.457 4.170 0.004 0.000 0.287 394 I C 1.346 177.462 176.117 -0.001 0.000 1.008 394 I CA -0.510 60.772 61.300 -0.029 0.000 1.104 394 I CB 1.987 39.974 38.000 -0.023 0.000 1.264 394 I HN 0.359 nan 8.210 nan 0.000 0.438 395 R N 3.911 124.412 120.500 0.002 0.000 2.173 395 R HA 0.237 4.579 4.340 0.004 0.000 0.208 395 R C 0.347 176.656 176.300 0.014 0.000 1.035 395 R CA 0.158 56.264 56.100 0.010 0.000 1.004 395 R CB 0.182 30.487 30.300 0.008 0.000 0.917 395 R HN 0.420 nan 8.270 nan 0.000 0.462 396 L N 3.332 124.563 121.223 0.013 0.000 2.654 396 L HA -0.008 4.334 4.340 0.004 0.000 0.271 396 L C -1.549 175.338 176.870 0.028 0.000 1.169 396 L CA -1.098 53.753 54.840 0.018 0.000 0.947 396 L CB 0.134 42.203 42.059 0.018 0.000 1.232 396 L HN -0.122 nan 8.230 nan 0.000 0.486 397 P HA -0.240 nan 4.420 nan 0.000 0.214 397 P C 1.402 178.739 177.300 0.061 0.000 1.164 397 P CA 1.690 64.810 63.100 0.033 0.000 0.942 397 P CB 0.115 31.824 31.700 0.014 0.000 0.791 398 R N -1.367 119.167 120.500 0.057 0.000 2.096 398 R HA -0.061 4.282 4.340 0.004 0.000 0.235 398 R C 2.320 178.687 176.300 0.111 0.000 1.127 398 R CA 1.878 58.033 56.100 0.091 0.000 0.968 398 R CB -1.112 29.229 30.300 0.069 0.000 0.861 398 R HN 0.253 nan 8.270 nan 0.000 0.440 399 T N 0.795 115.392 114.554 0.073 0.000 2.812 399 T HA -0.124 4.229 4.350 0.004 0.000 0.264 399 T C 1.676 176.404 174.700 0.047 0.000 1.042 399 T CA 1.078 63.212 62.100 0.057 0.000 1.140 399 T CB -0.020 68.870 68.868 0.037 0.000 0.870 399 T HN 0.257 nan 8.240 nan 0.000 0.445 400 K N 0.257 120.688 120.400 0.051 0.000 2.057 400 K HA -0.216 4.107 4.320 0.004 0.000 0.207 400 K C 2.269 178.902 176.600 0.055 0.000 1.049 400 K CA 1.602 57.913 56.287 0.042 0.000 0.931 400 K CB -0.196 32.331 32.500 0.046 0.000 0.714 400 K HN 0.413 nan 8.250 nan 0.000 0.440 401 H N 0.495 119.565 119.070 -0.001 0.000 2.326 401 H HA -0.115 4.444 4.556 0.005 0.000 0.301 401 H C 1.930 177.246 175.328 -0.020 0.000 1.081 401 H CA 1.744 57.787 56.048 -0.009 0.000 1.334 401 H CB -0.225 29.537 29.762 -0.001 0.000 1.385 401 H HN 0.189 nan 8.280 nan 0.000 0.504 402 L N -0.043 121.137 121.223 -0.073 0.000 2.042 402 L HA -0.092 4.250 4.340 0.004 0.000 0.210 402 L C 2.254 179.028 176.870 -0.160 0.000 1.076 402 L CA 1.563 56.320 54.840 -0.139 0.000 0.749 402 L CB -0.979 41.079 42.059 -0.001 0.000 0.893 402 L HN 0.455 nan 8.230 nan 0.000 0.432 403 L N -0.119 121.052 121.223 -0.086 0.000 2.046 403 L HA -0.192 4.151 4.340 0.004 0.000 0.208 403 L C 2.203 179.007 176.870 -0.110 0.000 1.077 403 L CA 1.700 56.500 54.840 -0.067 0.000 0.747 403 L CB -1.123 40.920 42.059 -0.027 0.000 0.896 403 L HN 0.353 nan 8.230 nan 0.000 0.432 404 N N -0.508 118.112 118.700 -0.135 0.000 2.166 404 N HA -0.150 4.593 4.740 0.004 0.000 0.186 404 N C 1.898 177.271 175.510 -0.229 0.000 1.019 404 N CA 1.678 54.640 53.050 -0.146 0.000 0.856 404 N CB -0.498 37.917 38.487 -0.121 0.000 0.993 404 N HN 0.298 nan 8.380 nan 0.000 0.426 405 V N 1.513 121.225 119.914 -0.336 0.000 2.343 405 V HA -0.155 3.968 4.120 0.004 0.000 0.247 405 V C 2.236 178.089 176.094 -0.402 0.000 1.051 405 V CA 1.124 63.195 62.300 -0.381 0.000 1.036 405 V CB -0.348 31.220 31.823 -0.425 0.000 0.654 405 V HN 0.227 nan 8.190 nan 0.000 0.451 406 I N 0.335 120.720 120.570 -0.309 0.000 2.202 406 I HA -0.203 3.969 4.170 0.004 0.000 0.242 406 I C 2.389 178.388 176.117 -0.197 0.000 1.091 406 I CA 1.358 62.507 61.300 -0.252 0.000 1.368 406 I CB -0.505 37.409 38.000 -0.142 0.000 1.058 406 I HN 0.350 nan 8.210 nan 0.000 0.410 407 N N 0.861 119.473 118.700 -0.147 0.000 2.120 407 N HA -0.189 4.553 4.740 0.004 0.000 0.188 407 N C 1.730 177.139 175.510 -0.167 0.000 1.024 407 N CA 1.400 54.382 53.050 -0.112 0.000 0.852 407 N CB -0.258 38.183 38.487 -0.077 0.000 1.003 407 N HN 0.476 nan 8.380 nan 0.000 0.424 408 E N 0.207 120.274 120.200 -0.222 0.000 2.107 408 E HA 0.015 4.367 4.350 0.004 0.000 0.191 408 E C 1.307 177.725 176.600 -0.303 0.000 0.982 408 E CA 0.627 56.890 56.400 -0.228 0.000 0.809 408 E CB 0.075 29.645 29.700 -0.217 0.000 0.756 408 E HN 0.386 nan 8.360 nan 0.000 0.459 409 N N -0.713 117.677 118.700 -0.516 0.000 2.432 409 N HA 0.020 4.763 4.740 0.004 0.000 0.174 409 N C 1.017 176.085 175.510 -0.738 0.000 1.037 409 N CA 0.780 53.369 53.050 -0.770 0.000 0.892 409 N CB 0.359 38.075 38.487 -1.286 0.000 1.049 409 N HN 0.107 nan 8.380 nan 0.000 0.442 410 F N 0.032 119.933 119.950 -0.082 0.000 2.711 410 F HA 0.361 4.890 4.527 0.004 0.000 0.296 410 F C 1.821 177.637 175.800 0.027 0.000 1.096 410 F CA 0.167 58.179 58.000 0.019 0.000 1.280 410 F CB -0.527 38.508 39.000 0.058 0.000 1.060 410 F HN -0.022 nan 8.300 nan 0.000 0.608 411 G N 1.403 110.254 108.800 0.086 0.000 2.591 411 G HA2 -0.397 3.565 3.960 0.004 0.000 0.298 411 G HA3 -0.397 3.565 3.960 0.004 0.000 0.298 411 G C 1.091 176.085 174.900 0.157 0.000 1.195 411 G CA 1.170 46.288 45.100 0.030 0.000 0.989 411 G HN 0.488 nan 8.290 nan 0.000 0.551 412 T N -0.258 114.396 114.554 0.167 0.000 3.107 412 T HA 0.557 4.910 4.350 0.004 0.000 0.249 412 T C 1.191 176.082 174.700 0.319 0.000 1.096 412 T CA 0.548 62.819 62.100 0.284 0.000 1.012 412 T CB -0.073 69.052 68.868 0.429 0.000 0.977 412 T HN 0.545 nan 8.240 nan 0.000 0.527 413 L N 1.970 123.392 121.223 0.331 0.000 2.397 413 L HA 0.570 4.913 4.340 0.004 0.000 0.271 413 L C 1.013 178.108 176.870 0.374 0.000 1.148 413 L CA -0.991 54.055 54.840 0.342 0.000 0.825 413 L CB 0.396 42.672 42.059 0.361 0.000 1.117 413 L HN 0.226 nan 8.230 nan 0.000 0.456 414 A N 3.238 126.211 122.820 0.255 0.000 2.406 414 A HA 0.537 4.860 4.320 0.004 0.000 0.243 414 A C -0.510 177.154 177.584 0.132 0.000 1.082 414 A CA 0.090 52.183 52.037 0.093 0.000 0.786 414 A CB 0.135 19.077 19.000 -0.096 0.000 1.029 414 A HN 0.607 nan 8.150 nan 0.000 0.495 415 F N -1.081 118.713 119.950 -0.259 0.000 2.754 415 F HA 0.692 5.221 4.527 0.004 0.000 0.320 415 F C -0.345 175.107 175.800 -0.579 0.000 1.156 415 F CA -1.336 56.346 58.000 -0.529 0.000 0.950 415 F CB 0.433 38.736 39.000 -1.163 0.000 1.388 415 F HN 0.869 nan 8.300 nan 0.000 0.485 416 C N -0.417 118.554 119.300 -0.549 0.000 3.044 416 C HA 0.619 5.081 4.460 0.004 0.000 0.315 416 C C 1.261 176.210 174.990 -0.069 0.000 1.320 416 C CA -0.887 57.860 59.018 -0.452 0.000 1.582 416 C CB 2.006 29.271 27.740 -0.793 0.000 2.039 416 C HN 1.049 nan 8.230 nan 0.000 0.466 417 R N 0.060 120.579 120.500 0.031 0.000 2.127 417 R HA -0.072 4.270 4.340 0.004 0.000 0.238 417 R C 2.284 178.662 176.300 0.132 0.000 1.134 417 R CA 1.470 57.648 56.100 0.131 0.000 0.975 417 R CB -0.225 30.229 30.300 0.257 0.000 0.865 417 R HN 0.702 nan 8.270 nan 0.000 0.447 418 R N -0.398 120.136 120.500 0.057 0.000 2.120 418 R HA -0.136 4.207 4.340 0.004 0.000 0.234 418 R C 1.559 178.041 176.300 0.304 0.000 1.123 418 R CA 1.100 57.281 56.100 0.134 0.000 0.975 418 R CB -0.058 30.281 30.300 0.065 0.000 0.866 418 R HN 0.296 nan 8.270 nan 0.000 0.446 419 W N 0.474 121.817 121.300 0.070 0.000 2.595 419 W HA 0.044 4.707 4.660 0.004 0.000 0.257 419 W C 1.630 178.234 176.519 0.143 0.000 1.267 419 W CA 0.315 57.732 57.345 0.119 0.000 1.300 419 W CB -0.416 29.113 29.460 0.115 0.000 1.120 419 W HN 0.099 nan 8.180 nan 0.000 0.618 420 L N -0.539 120.825 121.223 0.235 0.000 2.145 420 L HA -0.089 4.254 4.340 0.004 0.000 0.201 420 L C 2.146 179.036 176.870 0.033 0.000 1.075 420 L CA 0.906 55.741 54.840 -0.008 0.000 0.773 420 L CB -0.651 41.121 42.059 -0.477 0.000 0.936 420 L HN -0.234 nan 8.230 nan 0.000 0.451 421 D N 0.336 120.817 120.400 0.135 0.000 2.104 421 D HA -0.245 4.398 4.640 0.004 0.000 0.194 421 D C 2.085 178.472 176.300 0.146 0.000 0.994 421 D CA 1.206 55.328 54.000 0.202 0.000 0.830 421 D CB -0.232 40.698 40.800 0.217 0.000 0.959 421 D HN 0.183 nan 8.370 nan 0.000 0.452 422 R N 0.641 121.235 120.500 0.156 0.000 2.133 422 R HA -0.119 4.223 4.340 0.004 0.000 0.247 422 R C 2.005 178.351 176.300 0.077 0.000 1.151 422 R CA 0.966 57.139 56.100 0.122 0.000 0.971 422 R CB -0.291 30.100 30.300 0.152 0.000 0.866 422 R HN 0.197 nan 8.270 nan 0.000 0.447 423 L N -0.211 121.056 121.223 0.072 0.000 2.645 423 L HA 0.184 4.526 4.340 0.004 0.000 0.235 423 L C 1.151 178.045 176.870 0.039 0.000 1.150 423 L CA 0.500 55.355 54.840 0.026 0.000 0.911 423 L CB 0.280 42.331 42.059 -0.014 0.000 1.077 423 L HN 0.662 nan 8.230 nan 0.000 0.438 424 G N -0.738 108.102 108.800 0.068 0.000 2.176 424 G HA2 -0.216 3.746 3.960 0.004 0.000 0.253 424 G HA3 -0.216 3.746 3.960 0.004 0.000 0.253 424 G C 0.173 175.140 174.900 0.112 0.000 0.979 424 G CA -0.268 44.878 45.100 0.078 0.000 0.641 424 G HN 0.317 nan 8.290 nan 0.000 0.530 425 E N 0.898 121.176 120.200 0.130 0.000 2.354 425 E HA 0.568 4.921 4.350 0.004 0.000 0.269 425 E C 0.516 177.331 176.600 0.358 0.000 1.036 425 E CA 0.703 57.226 56.400 0.206 0.000 0.876 425 E CB 1.542 31.296 29.700 0.091 0.000 1.009 425 E HN 0.849 nan 8.360 nan 0.000 0.416 426 S N 0.372 116.283 115.700 0.350 0.000 2.570 426 S HA 0.467 4.939 4.470 0.004 0.000 0.270 426 S C -0.810 173.851 174.600 0.102 0.000 1.149 426 S CA -1.183 57.144 58.200 0.212 0.000 0.837 426 S CB 1.480 64.741 63.200 0.101 0.000 1.124 426 S HN 0.446 nan 8.310 nan 0.000 0.465 427 K N 0.518 120.855 120.400 -0.106 0.000 3.653 427 K HA -0.213 4.110 4.320 0.004 0.000 0.275 427 K C -0.439 176.154 176.600 -0.011 0.000 0.962 427 K CA 1.236 57.466 56.287 -0.096 0.000 0.773 427 K CB -2.034 30.455 32.500 -0.018 0.000 1.463 427 K HN 0.881 nan 8.250 nan 0.000 0.450 428 Y N -3.484 116.834 120.300 0.030 0.000 2.499 428 Y HA 0.330 4.883 4.550 0.005 0.000 0.253 428 Y C 1.059 176.962 175.900 0.005 0.000 1.105 428 Y CA -0.664 57.453 58.100 0.028 0.000 1.240 428 Y CB -0.114 38.369 38.460 0.039 0.000 1.289 428 Y HN 0.099 nan 8.280 nan 0.000 0.534 429 L N -0.120 121.018 121.223 -0.142 0.000 2.012 429 L HA -0.195 4.148 4.340 0.004 0.000 0.210 429 L C 2.462 179.351 176.870 0.031 0.000 1.073 429 L CA 2.118 56.941 54.840 -0.028 0.000 0.748 429 L CB -0.376 41.614 42.059 -0.114 0.000 0.891 429 L HN 0.372 nan 8.230 nan 0.000 0.431 430 M N 0.132 119.741 119.600 0.014 0.000 2.117 430 M HA -0.113 4.369 4.480 0.004 0.000 0.262 430 M C 2.312 178.640 176.300 0.048 0.000 1.065 430 M CA 2.016 57.332 55.300 0.027 0.000 1.114 430 M CB -0.561 32.048 32.600 0.015 0.000 1.361 430 M HN 0.185 nan 8.290 nan 0.000 0.408 431 A N -0.211 122.651 122.820 0.070 0.000 1.908 431 A HA -0.159 4.163 4.320 0.004 0.000 0.218 431 A C 2.126 179.754 177.584 0.073 0.000 1.181 431 A CA 1.846 53.930 52.037 0.078 0.000 0.627 431 A CB -1.204 17.861 19.000 0.109 0.000 0.818 431 A HN 0.543 nan 8.150 nan 0.000 0.445 432 L N 0.050 121.324 121.223 0.086 0.000 2.046 432 L HA -0.132 4.211 4.340 0.004 0.000 0.208 432 L C 2.307 179.205 176.870 0.047 0.000 1.077 432 L CA 2.652 57.517 54.840 0.041 0.000 0.747 432 L CB -0.644 41.398 42.059 -0.029 0.000 0.896 432 L HN 0.507 nan 8.230 nan 0.000 0.432 433 K N -0.906 119.528 120.400 0.057 0.000 2.097 433 K HA -0.189 4.134 4.320 0.004 0.000 0.206 433 K C 1.876 178.507 176.600 0.052 0.000 1.049 433 K CA 1.475 57.800 56.287 0.064 0.000 0.933 433 K CB -0.059 32.474 32.500 0.054 0.000 0.717 433 K HN 0.369 nan 8.250 nan 0.000 0.442 434 N N 1.106 119.833 118.700 0.045 0.000 2.084 434 N HA -0.162 4.581 4.740 0.004 0.000 0.190 434 N C 1.850 177.382 175.510 0.037 0.000 1.030 434 N CA 1.306 54.377 53.050 0.035 0.000 0.849 434 N CB -0.365 38.141 38.487 0.031 0.000 1.012 434 N HN 0.189 nan 8.380 nan 0.000 0.423 435 L N 0.230 121.481 121.223 0.047 0.000 2.042 435 L HA -0.216 4.127 4.340 0.004 0.000 0.210 435 L C 2.426 179.333 176.870 0.061 0.000 1.076 435 L CA 0.973 55.845 54.840 0.054 0.000 0.749 435 L CB -0.528 41.575 42.059 0.074 0.000 0.893 435 L HN 0.234 nan 8.230 nan 0.000 0.432 436 C N -0.333 119.010 119.300 0.073 0.000 2.453 436 C HA -0.140 4.322 4.460 0.004 0.000 0.277 436 C C 2.427 177.437 174.990 0.034 0.000 1.262 436 C CA 0.427 59.485 59.018 0.066 0.000 1.718 436 C CB -0.772 27.024 27.740 0.093 0.000 2.031 436 C HN 0.543 nan 8.230 nan 0.000 0.480 437 D N 0.798 121.217 120.400 0.031 0.000 2.218 437 D HA -0.071 4.571 4.640 0.004 0.000 0.204 437 D C 1.891 178.199 176.300 0.013 0.000 0.976 437 D CA 1.006 55.017 54.000 0.018 0.000 0.853 437 D CB -0.342 40.469 40.800 0.018 0.000 0.939 437 D HN 0.470 nan 8.370 nan 0.000 0.481 438 L N -0.522 120.711 121.223 0.017 0.000 2.395 438 L HA 0.070 4.412 4.340 0.004 0.000 0.218 438 L C 1.650 178.526 176.870 0.010 0.000 1.130 438 L CA 0.651 55.497 54.840 0.010 0.000 0.826 438 L CB -0.037 42.026 42.059 0.007 0.000 0.941 438 L HN 0.147 nan 8.230 nan 0.000 0.451 439 G N -0.270 108.539 108.800 0.015 0.000 2.157 439 G HA2 -0.294 3.668 3.960 0.004 0.000 0.248 439 G HA3 -0.294 3.668 3.960 0.004 0.000 0.248 439 G C 0.779 175.695 174.900 0.028 0.000 0.979 439 G CA 0.443 45.552 45.100 0.015 0.000 0.650 439 G HN 0.351 nan 8.290 nan 0.000 0.529 440 I N -0.480 120.111 120.570 0.035 0.000 2.480 440 I HA 0.134 4.307 4.170 0.004 0.000 0.251 440 I C 0.928 177.098 176.117 0.088 0.000 1.124 440 I CA 0.841 62.170 61.300 0.048 0.000 1.444 440 I CB 0.159 38.180 38.000 0.034 0.000 1.098 440 I HN 0.082 nan 8.210 nan 0.000 0.428 441 V N 0.987 120.960 119.914 0.098 0.000 2.680 441 V HA 0.338 4.460 4.120 0.004 0.000 0.309 441 V C -1.106 175.040 176.094 0.086 0.000 1.052 441 V CA -0.820 61.568 62.300 0.146 0.000 0.908 441 V CB 2.267 34.218 31.823 0.212 0.000 1.001 441 V HN 0.034 nan 8.190 nan 0.000 0.431 442 D N 5.013 125.440 120.400 0.046 0.000 2.375 442 D HA 0.424 5.067 4.640 0.004 0.000 0.247 442 D C -2.684 173.432 176.300 -0.306 0.000 1.061 442 D CA -1.142 52.764 54.000 -0.156 0.000 0.834 442 D CB 2.777 43.412 40.800 -0.276 0.000 1.247 442 D HN 0.293 nan 8.370 nan 0.000 0.489 443 P HA 0.227 nan 4.420 nan 0.000 0.282 443 P C -1.069 175.797 177.300 -0.722 0.000 1.249 443 P CA -0.394 62.390 63.100 -0.527 0.000 0.806 443 P CB 0.762 32.264 31.700 -0.330 0.000 0.984 444 Y N 2.481 122.491 120.300 -0.484 0.000 2.662 444 Y HA 0.275 4.827 4.550 0.005 0.000 0.358 444 Y C -1.866 173.826 175.900 -0.346 0.000 1.041 444 Y CA -2.234 55.633 58.100 -0.388 0.000 1.184 444 Y CB 1.169 39.295 38.460 -0.557 0.000 1.114 444 Y HN 0.287 nan 8.280 nan 0.000 0.650 445 P HA 0.124 nan 4.420 nan 0.000 0.272 445 P C -2.692 174.575 177.300 -0.057 0.000 1.230 445 P CA -1.613 61.420 63.100 -0.112 0.000 0.788 445 P CB 0.802 32.442 31.700 -0.101 0.000 0.949 446 P HA 0.086 nan 4.420 nan 0.000 0.265 446 P C -0.551 176.663 177.300 -0.143 0.000 1.187 446 P CA 0.767 63.830 63.100 -0.062 0.000 0.766 446 P CB 0.191 31.887 31.700 -0.007 0.000 0.820 447 L N 3.971 125.059 121.223 -0.225 0.000 2.294 447 L HA 0.411 4.754 4.340 0.004 0.000 0.283 447 L C -0.424 176.227 176.870 -0.364 0.000 1.015 447 L CA -0.482 54.169 54.840 -0.314 0.000 0.831 447 L CB 0.727 42.553 42.059 -0.387 0.000 1.217 447 L HN 0.394 nan 8.230 nan 0.000 0.420 448 c N 0.824 119.137 118.600 -0.478 0.000 2.614 448 c HA 0.507 5.080 4.570 0.004 0.000 0.320 448 c C 0.270 174.022 174.090 -0.563 0.000 1.200 448 c CA -0.894 55.156 56.329 -0.466 0.000 1.700 448 c CB 2.021 44.300 42.510 -0.384 0.000 2.275 448 c HN 0.664 nan 8.230 nan 0.000 0.492 449 D N 0.328 120.566 120.400 -0.271 0.000 2.478 449 D HA 0.374 5.017 4.640 0.004 0.000 0.269 449 D C 0.143 176.475 176.300 0.053 0.000 1.232 449 D CA -0.376 53.570 54.000 -0.090 0.000 1.059 449 D CB 0.852 41.600 40.800 -0.087 0.000 1.104 449 D HN 0.667 nan 8.370 nan 0.000 0.566 450 I N -1.303 119.329 120.570 0.104 0.000 2.892 450 I HA 0.080 4.252 4.170 0.004 0.000 0.287 450 I C 0.498 176.606 176.117 -0.015 0.000 1.205 450 I CA -0.475 60.870 61.300 0.075 0.000 1.409 450 I CB 0.401 38.410 38.000 0.016 0.000 1.367 450 I HN 0.193 nan 8.210 nan 0.000 0.597 451 K N 3.800 124.190 120.400 -0.017 0.000 2.489 451 K HA 0.217 4.540 4.320 0.004 0.000 0.278 451 K C 0.984 177.527 176.600 -0.096 0.000 1.000 451 K CA 0.987 57.238 56.287 -0.060 0.000 1.012 451 K CB 0.209 32.686 32.500 -0.038 0.000 0.903 451 K HN 1.077 nan 8.250 nan 0.000 0.485 452 G N 1.954 110.658 108.800 -0.161 0.000 2.234 452 G HA2 -0.300 3.663 3.960 0.004 0.000 0.235 452 G HA3 -0.300 3.663 3.960 0.004 0.000 0.235 452 G C -0.001 174.640 174.900 -0.432 0.000 0.997 452 G CA 0.287 45.258 45.100 -0.216 0.000 0.623 452 G HN 0.906 nan 8.290 nan 0.000 0.514 453 S N -0.224 115.243 115.700 -0.389 0.000 2.652 453 S HA 0.769 5.241 4.470 0.004 0.000 0.270 453 S C -0.446 173.760 174.600 -0.657 0.000 1.243 453 S CA -0.543 57.380 58.200 -0.463 0.000 0.999 453 S CB 1.487 64.556 63.200 -0.218 0.000 0.973 453 S HN 0.537 nan 8.310 nan 0.000 0.544 454 Y N 0.174 120.384 120.300 -0.150 0.000 2.393 454 Y HA 0.599 5.151 4.550 0.004 0.000 0.341 454 Y C 0.715 176.513 175.900 -0.171 0.000 0.988 454 Y CA -0.642 57.360 58.100 -0.163 0.000 1.078 454 Y CB 2.166 40.554 38.460 -0.120 0.000 1.203 454 Y HN 0.964 nan 8.280 nan 0.000 0.453 455 T N -0.381 114.150 114.554 -0.038 0.000 2.907 455 T HA 0.978 5.330 4.350 0.004 0.000 0.292 455 T C -0.794 173.848 174.700 -0.096 0.000 1.043 455 T CA -0.863 61.207 62.100 -0.049 0.000 1.003 455 T CB 1.994 70.838 68.868 -0.040 0.000 1.084 455 T HN 0.890 nan 8.240 nan 0.000 0.483 456 A N 1.457 124.230 122.820 -0.079 0.000 2.539 456 A HA 0.834 5.156 4.320 0.004 0.000 0.296 456 A C -0.953 176.488 177.584 -0.238 0.000 1.073 456 A CA -0.843 51.082 52.037 -0.186 0.000 0.700 456 A CB 2.129 21.035 19.000 -0.156 0.000 1.296 456 A HN 1.025 nan 8.150 nan 0.000 0.405 457 Q N 0.579 120.079 119.800 -0.500 0.000 2.416 457 Q HA 0.742 5.085 4.340 0.004 0.000 0.281 457 Q C -2.309 173.130 176.000 -0.934 0.000 1.067 457 Q CA -0.487 54.871 55.803 -0.741 0.000 0.809 457 Q CB 1.887 30.066 28.738 -0.932 0.000 1.418 457 Q HN 0.633 nan 8.270 nan 0.000 0.411 458 F N 1.064 120.760 119.950 -0.424 0.000 2.588 458 F HA 0.419 4.949 4.527 0.004 0.000 0.314 458 F C -0.642 175.003 175.800 -0.258 0.000 1.134 458 F CA -0.468 57.364 58.000 -0.281 0.000 0.961 458 F CB 2.349 41.231 39.000 -0.197 0.000 1.239 458 F HN 0.588 nan 8.300 nan 0.000 0.448 459 E N 2.797 122.971 120.200 -0.044 0.000 2.331 459 E HA 0.447 4.800 4.350 0.004 0.000 0.275 459 E C -1.818 174.711 176.600 -0.119 0.000 0.895 459 E CA -0.618 55.740 56.400 -0.070 0.000 0.753 459 E CB 1.633 31.288 29.700 -0.076 0.000 1.216 459 E HN 0.624 nan 8.360 nan 0.000 0.434 460 H N 1.067 120.141 119.070 0.006 0.000 2.928 460 H HA 0.403 4.962 4.556 0.006 0.000 0.371 460 H C -1.009 174.268 175.328 -0.085 0.000 1.186 460 H CA -0.534 55.481 56.048 -0.056 0.000 1.134 460 H CB 2.415 32.133 29.762 -0.072 0.000 1.824 460 H HN 0.414 nan 8.280 nan 0.000 0.554 461 T N 3.398 117.984 114.554 0.054 0.000 2.794 461 T HA 0.513 4.865 4.350 0.004 0.000 0.280 461 T C 0.463 175.114 174.700 -0.082 0.000 0.987 461 T CA -0.657 61.431 62.100 -0.021 0.000 0.993 461 T CB 0.373 69.239 68.868 -0.003 0.000 0.939 461 T HN 0.443 nan 8.240 nan 0.000 0.449 462 I N 0.786 121.295 120.570 -0.100 0.000 2.646 462 I HA 0.691 4.864 4.170 0.004 0.000 0.299 462 I C -1.343 174.655 176.117 -0.198 0.000 1.036 462 I CA -1.420 59.787 61.300 -0.156 0.000 1.074 462 I CB 1.715 39.640 38.000 -0.125 0.000 1.258 462 I HN 0.412 nan 8.210 nan 0.000 0.430 463 L N 5.702 126.751 121.223 -0.290 0.000 2.305 463 L HA 0.444 4.787 4.340 0.004 0.000 0.284 463 L C -0.314 176.382 176.870 -0.289 0.000 1.013 463 L CA -0.644 53.969 54.840 -0.378 0.000 0.819 463 L CB 1.792 43.471 42.059 -0.634 0.000 1.227 463 L HN 0.572 nan 8.230 nan 0.000 0.417 464 L N 4.644 125.794 121.223 -0.122 0.000 2.480 464 L HA 0.294 4.637 4.340 0.004 0.000 0.243 464 L C 0.622 177.493 176.870 0.002 0.000 1.315 464 L CA -0.206 54.657 54.840 0.038 0.000 1.231 464 L CB -0.491 41.656 42.059 0.147 0.000 1.444 464 L HN 0.609 nan 8.230 nan 0.000 0.409 465 R N 1.310 121.697 120.500 -0.189 0.000 2.738 465 R HA 0.076 4.419 4.340 0.004 0.000 0.268 465 R C -1.310 175.027 176.300 0.061 0.000 1.062 465 R CA -1.336 54.633 56.100 -0.218 0.000 1.158 465 R CB 0.259 30.263 30.300 -0.493 0.000 1.046 465 R HN 0.083 nan 8.270 nan 0.000 0.493 466 P HA -0.161 nan 4.420 nan 0.000 0.217 466 P C 1.033 178.391 177.300 0.097 0.000 1.150 466 P CA 1.474 64.627 63.100 0.090 0.000 0.832 466 P CB 0.165 31.931 31.700 0.110 0.000 0.787 467 T N -4.793 109.813 114.554 0.087 0.000 3.081 467 T HA 0.174 4.526 4.350 0.004 0.000 0.250 467 T C 0.693 175.451 174.700 0.096 0.000 1.100 467 T CA 0.346 62.494 62.100 0.079 0.000 1.038 467 T CB -1.294 67.596 68.868 0.036 0.000 0.962 467 T HN 0.330 nan 8.240 nan 0.000 0.516 468 C N -1.061 118.312 119.300 0.122 0.000 3.180 468 C HA 0.652 5.115 4.460 0.004 0.000 0.334 468 C C -1.743 173.001 174.990 -0.410 0.000 1.399 468 C CA -1.612 57.335 59.018 -0.118 0.000 1.185 468 C CB 1.039 28.669 27.740 -0.184 0.000 1.498 468 C HN 0.479 nan 8.230 nan 0.000 0.426 469 K N 1.021 120.999 120.400 -0.704 0.000 2.394 469 K HA 0.576 4.899 4.320 0.004 0.000 0.260 469 K C -0.868 175.491 176.600 -0.401 0.000 0.967 469 K CA 0.169 56.086 56.287 -0.616 0.000 0.855 469 K CB 1.140 33.163 32.500 -0.794 0.000 1.101 469 K HN 0.803 nan 8.250 nan 0.000 0.433 470 E N 4.078 124.068 120.200 -0.350 0.000 2.129 470 E HA 0.172 4.524 4.350 0.004 0.000 0.268 470 E C -0.980 175.455 176.600 -0.275 0.000 0.900 470 E CA -0.801 55.418 56.400 -0.301 0.000 0.755 470 E CB 1.422 30.937 29.700 -0.310 0.000 1.117 470 E HN 0.362 nan 8.360 nan 0.000 0.410 471 V N 6.478 126.233 119.914 -0.265 0.000 2.153 471 V HA -0.022 4.100 4.120 0.004 0.000 0.250 471 V C 1.387 177.317 176.094 -0.273 0.000 1.334 471 V CA 0.052 62.180 62.300 -0.286 0.000 1.249 471 V CB 0.294 31.904 31.823 -0.356 0.000 1.371 471 V HN 0.688 nan 8.190 nan 0.000 0.498 472 V N 4.125 123.911 119.914 -0.214 0.000 2.546 472 V HA -0.191 3.931 4.120 0.004 0.000 0.254 472 V C 2.227 178.245 176.094 -0.125 0.000 1.076 472 V CA 2.726 64.938 62.300 -0.147 0.000 1.087 472 V CB 0.210 31.973 31.823 -0.099 0.000 0.674 472 V HN 0.954 nan 8.190 nan 0.000 0.470 473 S N -0.608 115.004 115.700 -0.147 0.000 2.575 473 S HA 0.164 4.637 4.470 0.004 0.000 0.215 473 S C 0.976 175.470 174.600 -0.177 0.000 0.966 473 S CA -0.286 57.849 58.200 -0.107 0.000 0.911 473 S CB -0.281 62.895 63.200 -0.040 0.000 0.780 473 S HN 0.578 nan 8.310 nan 0.000 0.514 474 R N 1.815 122.080 120.500 -0.392 0.000 2.640 474 R HA 0.501 4.844 4.340 0.004 0.000 0.270 474 R C 0.398 176.552 176.300 -0.243 0.000 1.024 474 R CA 0.948 56.763 56.100 -0.474 0.000 1.085 474 R CB -0.147 29.891 30.300 -0.436 0.000 0.963 474 R HN 0.365 nan 8.270 nan 0.000 0.426 475 G N 1.517 110.177 108.800 -0.233 0.000 2.798 475 G HA2 0.199 4.161 3.960 0.004 0.000 0.286 475 G HA3 0.199 4.161 3.960 0.004 0.000 0.286 475 G C -0.562 174.272 174.900 -0.110 0.000 1.389 475 G CA -0.169 44.840 45.100 -0.151 0.000 0.894 475 G HN 0.706 nan 8.290 nan 0.000 0.488 476 D N -0.923 119.444 120.400 -0.055 0.000 2.224 476 D HA -0.058 4.584 4.640 0.004 0.000 0.205 476 D C 1.425 177.723 176.300 -0.004 0.000 0.965 476 D CA 1.623 55.607 54.000 -0.027 0.000 0.852 476 D CB -0.027 40.770 40.800 -0.006 0.000 0.947 476 D HN 0.346 nan 8.370 nan 0.000 0.494 477 D N -0.419 119.985 120.400 0.007 0.000 2.103 477 D HA -0.063 4.579 4.640 0.004 0.000 0.199 477 D C 0.673 177.100 176.300 0.211 0.000 0.978 477 D CA 1.405 55.465 54.000 0.099 0.000 0.829 477 D CB -0.494 40.395 40.800 0.148 0.000 0.981 477 D HN 0.551 nan 8.370 nan 0.000 0.464 478 Y N 0.000 120.307 120.300 0.012 0.000 2.660 478 Y HA 0.000 4.553 4.550 0.005 0.000 0.201 478 Y CA 0.000 58.121 58.100 0.035 0.000 1.940 478 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 478 Y HN 0.000 nan 8.280 nan 0.000 0.758