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 1b59_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 AGKTVPIVKG 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 0.000 176.556 176.600 -0.073 0.000 0.988 110 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 110 K CB 0.000 32.479 32.500 -0.036 0.000 1.064 111 V N 2.047 121.929 119.914 -0.053 0.000 2.837 111 V HA 0.286 4.411 4.120 0.009 0.000 0.310 111 V C -0.017 176.056 176.094 -0.035 0.000 1.059 111 V CA -0.476 61.794 62.300 -0.049 0.000 1.004 111 V CB 1.388 33.192 31.823 -0.032 0.000 1.045 111 V HN 0.495 nan 8.190 nan 0.000 0.465 112 Q N 2.147 121.932 119.800 -0.026 0.000 2.373 112 Q HA 0.297 4.642 4.340 0.009 0.000 0.255 112 Q C 0.246 176.239 176.000 -0.012 0.000 0.980 112 Q CA 0.142 55.937 55.803 -0.014 0.000 0.882 112 Q CB 0.992 29.731 28.738 0.003 0.000 1.249 112 Q HN 1.028 nan 8.270 nan 0.000 0.438 113 T N 0.348 114.891 114.554 -0.019 0.000 2.816 113 T HA 0.193 4.549 4.350 0.009 0.000 0.282 113 T C 0.329 175.023 174.700 -0.010 0.000 0.993 113 T CA -0.425 61.666 62.100 -0.017 0.000 0.994 113 T CB 0.489 69.341 68.868 -0.026 0.000 1.025 113 T HN 0.568 nan 8.240 nan 0.000 0.529 114 D N 1.403 121.806 120.400 0.004 0.000 2.095 114 D HA 0.005 4.650 4.640 0.009 0.000 0.192 114 D C -1.378 174.946 176.300 0.040 0.000 0.990 114 D CA 1.179 55.198 54.000 0.031 0.000 0.836 114 D CB -1.880 38.946 40.800 0.043 0.000 0.979 114 D HN 0.523 nan 8.370 nan 0.000 0.447 115 P HA 0.291 nan 4.420 nan 0.000 0.291 115 P C -2.718 174.466 177.300 -0.192 0.000 1.340 115 P CA -1.591 61.461 63.100 -0.080 0.000 0.799 115 P CB 0.876 32.571 31.700 -0.009 0.000 0.917 116 P HA -0.052 nan 4.420 nan 0.000 0.261 116 P C 0.558 177.748 177.300 -0.182 0.000 1.173 116 P CA 0.556 63.539 63.100 -0.194 0.000 0.760 116 P CB 0.194 31.776 31.700 -0.196 0.000 0.783 117 S N 0.250 115.891 115.700 -0.097 0.000 2.661 117 S HA 0.100 4.575 4.470 0.009 0.000 0.275 117 S C 0.180 174.756 174.600 -0.040 0.000 1.075 117 S CA -0.254 57.902 58.200 -0.073 0.000 1.251 117 S CB -0.218 62.945 63.200 -0.061 0.000 1.167 117 S HN 0.144 nan 8.310 nan 0.000 0.648 118 V N 4.586 124.484 119.914 -0.028 0.000 2.455 118 V HA 0.402 4.527 4.120 0.009 0.000 0.273 118 V C -2.512 173.589 176.094 0.011 0.000 1.045 118 V CA -1.826 60.469 62.300 -0.008 0.000 0.976 118 V CB 0.328 32.147 31.823 -0.007 0.000 0.993 118 V HN 0.207 nan 8.190 nan 0.000 0.475 119 P HA 0.006 nan 4.420 nan 0.000 0.263 119 P C 1.112 178.464 177.300 0.088 0.000 1.175 119 P CA -0.017 63.106 63.100 0.038 0.000 0.761 119 P CB 0.424 32.143 31.700 0.031 0.000 0.794 120 I N 2.720 123.355 120.570 0.110 0.000 2.185 120 I HA -0.273 3.903 4.170 0.009 0.000 0.246 120 I C 2.300 178.653 176.117 0.393 0.000 1.088 120 I CA 1.703 63.142 61.300 0.231 0.000 1.347 120 I CB -2.088 35.985 38.000 0.122 0.000 1.041 120 I HN 0.491 nan 8.210 nan 0.000 0.415 121 C N -0.038 119.435 119.300 0.289 0.000 2.432 121 C HA -0.061 4.405 4.460 0.009 0.000 0.282 121 C C 1.977 177.128 174.990 0.267 0.000 1.388 121 C CA 0.215 59.481 59.018 0.413 0.000 1.777 121 C CB -1.214 26.685 27.740 0.265 0.000 1.882 121 C HN 0.396 nan 8.230 nan 0.000 0.520 122 D N 0.971 121.466 120.400 0.160 0.000 2.348 122 D HA 0.118 4.764 4.640 0.009 0.000 0.211 122 D C 2.022 178.336 176.300 0.023 0.000 0.998 122 D CA 0.598 54.643 54.000 0.075 0.000 0.873 122 D CB -0.189 40.635 40.800 0.041 0.000 0.925 122 D HN 0.545 nan 8.370 nan 0.000 0.524 123 L N -0.823 120.419 121.223 0.031 0.000 2.341 123 L HA -0.011 4.334 4.340 0.009 0.000 0.214 123 L C 0.114 176.694 176.870 -0.485 0.000 1.115 123 L CA 0.644 55.362 54.840 -0.203 0.000 0.820 123 L CB 0.061 41.992 42.059 -0.213 0.000 0.944 123 L HN -0.019 nan 8.230 nan 0.000 0.452 124 Y N -1.063 119.256 120.300 0.032 0.000 2.837 124 Y HA 0.284 4.840 4.550 0.010 0.000 0.356 124 Y C -1.719 174.094 175.900 -0.144 0.000 1.035 124 Y CA -2.094 55.944 58.100 -0.103 0.000 1.165 124 Y CB 0.311 38.598 38.460 -0.288 0.000 1.147 124 Y HN -0.087 nan 8.280 nan 0.000 0.628 125 P HA -0.143 nan 4.420 nan 0.000 0.219 125 P C 0.708 177.990 177.300 -0.031 0.000 1.146 125 P CA 1.467 64.558 63.100 -0.015 0.000 0.808 125 P CB 0.391 32.076 31.700 -0.024 0.000 0.779 126 N N -1.167 117.500 118.700 -0.055 0.000 2.467 126 N HA 0.005 4.750 4.740 0.009 0.000 0.184 126 N C 1.226 176.664 175.510 -0.121 0.000 1.106 126 N CA 1.143 54.153 53.050 -0.068 0.000 0.892 126 N CB -0.186 38.266 38.487 -0.057 0.000 0.969 126 N HN 0.155 nan 8.380 nan 0.000 0.454 127 G N 0.914 109.574 108.800 -0.233 0.000 2.160 127 G HA2 -0.244 3.721 3.960 0.009 0.000 0.244 127 G HA3 -0.244 3.721 3.960 0.009 0.000 0.244 127 G C -0.256 174.315 174.900 -0.548 0.000 1.022 127 G CA 0.018 44.905 45.100 -0.356 0.000 0.741 127 G HN 0.195 nan 8.290 nan 0.000 0.508 128 V N 0.611 120.160 119.914 -0.609 0.000 2.357 128 V HA 0.719 4.844 4.120 0.009 0.000 0.284 128 V C 0.045 175.762 176.094 -0.629 0.000 1.018 128 V CA -0.886 61.164 62.300 -0.417 0.000 0.841 128 V CB 0.965 32.686 31.823 -0.171 0.000 0.991 128 V HN 0.222 nan 8.190 nan 0.000 0.437 129 F N 4.871 124.726 119.950 -0.158 0.000 2.440 129 F HA 0.630 5.162 4.527 0.008 0.000 0.328 129 F C -1.924 173.699 175.800 -0.295 0.000 1.070 129 F CA -2.773 54.991 58.000 -0.392 0.000 1.011 129 F CB 0.803 39.638 39.000 -0.274 0.000 1.226 129 F HN 0.290 nan 8.300 nan 0.000 0.491 130 P HA 0.052 nan 4.420 nan 0.000 0.265 130 P C -0.879 176.408 177.300 -0.022 0.000 1.193 130 P CA -0.183 62.864 63.100 -0.088 0.000 0.765 130 P CB 0.336 31.997 31.700 -0.065 0.000 0.823 131 K N 1.560 121.950 120.400 -0.017 0.000 2.319 131 K HA 0.334 4.660 4.320 0.009 0.000 0.265 131 K C 1.265 177.836 176.600 -0.049 0.000 1.000 131 K CA -0.180 56.092 56.287 -0.025 0.000 0.943 131 K CB 0.307 32.784 32.500 -0.038 0.000 0.950 131 K HN 0.544 nan 8.250 nan 0.000 0.485 132 G N 0.624 109.379 108.800 -0.073 0.000 2.504 132 G HA2 -0.019 3.947 3.960 0.009 0.000 0.257 132 G HA3 -0.019 3.947 3.960 0.009 0.000 0.257 132 G C -0.772 174.051 174.900 -0.128 0.000 1.451 132 G CA -0.350 44.685 45.100 -0.109 0.000 1.059 132 G HN 0.633 nan 8.290 nan 0.000 0.550 133 Q N 0.148 119.851 119.800 -0.162 0.000 2.297 133 Q HA 0.150 4.496 4.340 0.009 0.000 0.267 133 Q C -0.596 175.301 176.000 -0.171 0.000 1.006 133 Q CA 0.271 55.980 55.803 -0.156 0.000 0.896 133 Q CB 0.356 28.989 28.738 -0.174 0.000 1.186 133 Q HN 0.453 nan 8.270 nan 0.000 0.392 134 E N 2.961 123.067 120.200 -0.156 0.000 2.191 134 E HA 0.381 4.737 4.350 0.009 0.000 0.278 134 E C -1.194 175.294 176.600 -0.186 0.000 0.972 134 E CA -0.638 55.652 56.400 -0.183 0.000 0.804 134 E CB 1.504 31.110 29.700 -0.156 0.000 1.110 134 E HN 0.599 nan 8.360 nan 0.000 0.394 135 C N 2.357 121.513 119.300 -0.241 0.000 2.626 135 C HA 0.262 4.728 4.460 0.009 0.000 0.310 135 C C -0.063 174.750 174.990 -0.295 0.000 1.191 135 C CA -0.948 57.931 59.018 -0.231 0.000 1.517 135 C CB 1.152 28.754 27.740 -0.229 0.000 2.102 135 C HN 0.753 nan 8.230 nan 0.000 0.479 136 E N 0.819 120.897 120.200 -0.203 0.000 2.398 136 E HA 0.150 4.505 4.350 0.009 0.000 0.263 136 E C -0.989 175.493 176.600 -0.195 0.000 1.046 136 E CA 0.047 56.338 56.400 -0.181 0.000 0.908 136 E CB 0.485 30.139 29.700 -0.078 0.000 0.963 136 E HN 0.526 nan 8.360 nan 0.000 0.431 137 Y N 2.346 122.611 120.300 -0.058 0.000 2.578 137 Y HA 0.026 4.576 4.550 0.000 0.000 0.339 137 Y C -1.136 174.735 175.900 -0.048 0.000 1.231 137 Y CA -1.459 56.608 58.100 -0.057 0.000 1.461 137 Y CB -0.390 38.039 38.460 -0.052 0.000 1.323 137 Y HN 0.474 nan 8.280 nan 0.000 0.590 154 E N 1.648 121.864 120.200 0.028 0.000 2.106 154 E HA -0.146 4.210 4.350 0.009 0.000 0.192 154 E C 1.551 178.177 176.600 0.043 0.000 0.984 154 E CA 1.144 57.563 56.400 0.032 0.000 0.806 154 E CB -0.030 29.686 29.700 0.028 0.000 0.750 154 E HN 0.135 nan 8.360 nan 0.000 0.458 155 K N 0.751 121.177 120.400 0.044 0.000 2.155 155 K HA -0.048 4.277 4.320 0.009 0.000 0.203 155 K C 2.227 178.868 176.600 0.069 0.000 1.052 155 K CA 0.809 57.130 56.287 0.058 0.000 0.948 155 K CB -0.051 32.480 32.500 0.053 0.000 0.728 155 K HN 0.066 nan 8.250 nan 0.000 0.448 156 K N 0.840 121.274 120.400 0.056 0.000 2.148 156 K HA -0.087 4.239 4.320 0.009 0.000 0.204 156 K C 2.047 178.689 176.600 0.070 0.000 1.050 156 K CA 1.025 57.347 56.287 0.059 0.000 0.942 156 K CB 0.016 32.541 32.500 0.042 0.000 0.724 156 K HN 0.088 nan 8.250 nan 0.000 0.446 157 A N 1.050 123.906 122.820 0.060 0.000 1.898 157 A HA -0.134 4.191 4.320 0.009 0.000 0.216 157 A C 1.980 179.610 177.584 0.076 0.000 1.181 157 A CA 0.899 52.972 52.037 0.059 0.000 0.620 157 A CB -0.499 18.528 19.000 0.044 0.000 0.819 157 A HN 0.274 nan 8.150 nan 0.000 0.442 158 L N 0.404 121.676 121.223 0.083 0.000 2.012 158 L HA -0.214 4.131 4.340 0.009 0.000 0.210 158 L C 2.090 179.061 176.870 0.169 0.000 1.073 158 L CA 2.670 57.573 54.840 0.106 0.000 0.748 158 L CB -0.652 41.467 42.059 0.100 0.000 0.891 158 L HN 0.505 nan 8.230 nan 0.000 0.431 159 D N -1.386 119.131 120.400 0.196 0.000 2.092 159 D HA -0.274 4.371 4.640 0.009 0.000 0.193 159 D C 2.163 178.668 176.300 0.341 0.000 0.994 159 D CA 1.367 55.556 54.000 0.315 0.000 0.828 159 D CB -0.054 40.863 40.800 0.194 0.000 0.963 159 D HN 0.349 nan 8.370 nan 0.000 0.450 160 Q N -0.084 119.832 119.800 0.193 0.000 2.226 160 Q HA 0.033 4.378 4.340 0.009 0.000 0.204 160 Q C 1.788 177.843 176.000 0.092 0.000 0.975 160 Q CA 1.701 57.590 55.803 0.144 0.000 0.866 160 Q CB -0.595 28.198 28.738 0.092 0.000 0.915 160 Q HN 0.302 nan 8.270 nan 0.000 0.440 161 A N -0.998 121.866 122.820 0.074 0.000 2.015 161 A HA -0.036 4.289 4.320 0.009 0.000 0.219 161 A C 1.915 179.470 177.584 -0.048 0.000 1.163 161 A CA 1.471 53.520 52.037 0.020 0.000 0.646 161 A CB -0.188 18.828 19.000 0.027 0.000 0.806 161 A HN 0.268 nan 8.150 nan 0.000 0.448 162 S N -0.590 115.054 115.700 -0.093 0.000 2.583 162 S HA 0.133 4.609 4.470 0.009 0.000 0.239 162 S C 1.290 175.504 174.600 -0.643 0.000 0.966 162 S CA 0.306 58.260 58.200 -0.411 0.000 0.973 162 S CB 0.185 63.024 63.200 -0.601 0.000 0.794 162 S HN 0.633 nan 8.310 nan 0.000 0.463 163 E N 2.626 122.703 120.200 -0.206 0.000 2.153 163 E HA -0.168 4.187 4.350 0.009 0.000 0.194 163 E C 1.538 178.102 176.600 -0.060 0.000 0.988 163 E CA 1.477 57.865 56.400 -0.019 0.000 0.811 163 E CB -0.091 29.668 29.700 0.099 0.000 0.746 163 E HN 0.573 nan 8.360 nan 0.000 0.466 164 E N -0.179 119.958 120.200 -0.106 0.000 2.110 164 E HA -0.151 4.204 4.350 0.009 0.000 0.193 164 E C 2.135 178.679 176.600 -0.093 0.000 0.988 164 E CA 1.299 57.663 56.400 -0.060 0.000 0.804 164 E CB -0.161 29.505 29.700 -0.057 0.000 0.745 164 E HN 0.409 nan 8.360 nan 0.000 0.458 165 I N -0.214 120.206 120.570 -0.249 0.000 2.202 165 I HA -0.237 3.938 4.170 0.009 0.000 0.242 165 I C 2.028 178.190 176.117 0.074 0.000 1.091 165 I CA 1.225 62.385 61.300 -0.233 0.000 1.368 165 I CB -0.405 37.314 38.000 -0.468 0.000 1.058 165 I HN 0.238 nan 8.210 nan 0.000 0.410 166 W N 0.861 122.285 121.300 0.207 0.000 2.358 166 W HA -0.206 4.459 4.660 0.007 0.000 0.303 166 W C 2.457 179.094 176.519 0.198 0.000 1.208 166 W CA 0.499 57.980 57.345 0.226 0.000 1.274 166 W CB -0.685 28.842 29.460 0.112 0.000 1.138 166 W HN 0.152 nan 8.180 nan 0.000 0.515 167 N N 0.731 119.629 118.700 0.329 0.000 2.166 167 N HA -0.178 4.567 4.740 0.009 0.000 0.186 167 N C 1.158 176.791 175.510 0.204 0.000 1.019 167 N CA 1.901 55.113 53.050 0.271 0.000 0.856 167 N CB -0.398 38.221 38.487 0.221 0.000 0.993 167 N HN -0.065 nan 8.380 nan 0.000 0.426 168 D N -0.661 119.796 120.400 0.095 0.000 2.117 168 D HA -0.100 4.545 4.640 0.009 0.000 0.198 168 D C 1.583 177.828 176.300 -0.091 0.000 0.982 168 D CA 0.775 54.734 54.000 -0.067 0.000 0.828 168 D CB -0.407 40.295 40.800 -0.163 0.000 0.967 168 D HN 0.269 nan 8.370 nan 0.000 0.464 169 F N 1.244 121.220 119.950 0.043 0.000 2.126 169 F HA -0.096 4.437 4.527 0.010 0.000 0.299 169 F C 2.499 178.298 175.800 -0.002 0.000 1.096 169 F CA 1.076 59.101 58.000 0.041 0.000 1.255 169 F CB -0.213 38.858 39.000 0.119 0.000 0.997 169 F HN -0.137 nan 8.300 nan 0.000 0.479 170 R N -0.192 120.431 120.500 0.205 0.000 2.092 170 R HA -0.173 4.172 4.340 0.009 0.000 0.231 170 R C 2.164 178.425 176.300 -0.064 0.000 1.119 170 R CA 1.461 57.617 56.100 0.093 0.000 0.970 170 R CB -0.458 29.928 30.300 0.142 0.000 0.864 170 R HN 0.358 nan 8.270 nan 0.000 0.440 171 E N 0.647 120.672 120.200 -0.292 0.000 2.051 171 E HA -0.195 4.160 4.350 0.009 0.000 0.192 171 E C 1.912 178.309 176.600 -0.338 0.000 0.991 171 E CA 1.219 57.169 56.400 -0.749 0.000 0.799 171 E CB -0.029 28.938 29.700 -1.221 0.000 0.748 171 E HN 0.369 nan 8.360 nan 0.000 0.449 172 A N 1.081 123.786 122.820 -0.192 0.000 1.933 172 A HA -0.089 4.237 4.320 0.009 0.000 0.218 172 A C 2.365 179.965 177.584 0.027 0.000 1.175 172 A CA 1.758 53.756 52.037 -0.065 0.000 0.628 172 A CB -0.697 18.287 19.000 -0.026 0.000 0.814 172 A HN 0.415 nan 8.150 nan 0.000 0.444 173 A N -0.423 122.418 122.820 0.035 0.000 1.930 173 A HA -0.092 4.234 4.320 0.009 0.000 0.217 173 A C 1.949 179.582 177.584 0.082 0.000 1.175 173 A CA 1.995 54.068 52.037 0.059 0.000 0.627 173 A CB -0.391 18.628 19.000 0.031 0.000 0.815 173 A HN 0.532 nan 8.150 nan 0.000 0.443 174 E N 0.356 120.578 120.200 0.036 0.000 2.106 174 E HA -0.011 4.345 4.350 0.009 0.000 0.192 174 E C 1.950 178.615 176.600 0.108 0.000 0.984 174 E CA 1.360 57.801 56.400 0.069 0.000 0.806 174 E CB -0.420 29.311 29.700 0.051 0.000 0.750 174 E HN 0.457 nan 8.360 nan 0.000 0.458 175 A N 0.502 123.373 122.820 0.085 0.000 1.902 175 A HA -0.239 4.086 4.320 0.009 0.000 0.217 175 A C 2.292 180.002 177.584 0.210 0.000 1.181 175 A CA 1.802 53.908 52.037 0.116 0.000 0.623 175 A CB -0.997 18.044 19.000 0.070 0.000 0.818 175 A HN 0.505 nan 8.150 nan 0.000 0.443 176 H N -0.064 119.090 119.070 0.141 0.000 2.357 176 H HA -0.025 4.537 4.556 0.010 0.000 0.301 176 H C 2.294 177.761 175.328 0.233 0.000 1.082 176 H CA 1.753 57.925 56.048 0.206 0.000 1.342 176 H CB -0.088 29.667 29.762 -0.012 0.000 1.389 176 H HN 0.468 nan 8.280 nan 0.000 0.511 177 R N 0.165 120.832 120.500 0.279 0.000 2.073 177 R HA -0.130 4.215 4.340 0.009 0.000 0.234 177 R C 2.642 179.033 176.300 0.150 0.000 1.134 177 R CA 1.728 57.935 56.100 0.179 0.000 0.952 177 R CB -0.079 30.283 30.300 0.102 0.000 0.850 177 R HN 0.543 nan 8.270 nan 0.000 0.433 178 Q N -0.100 119.789 119.800 0.149 0.000 2.123 178 Q HA -0.082 4.264 4.340 0.009 0.000 0.199 178 Q C 2.234 178.327 176.000 0.155 0.000 0.966 178 Q CA 1.174 57.055 55.803 0.129 0.000 0.845 178 Q CB 0.073 28.875 28.738 0.106 0.000 0.907 178 Q HN 0.172 nan 8.270 nan 0.000 0.439 179 V N 2.145 122.167 119.914 0.180 0.000 2.261 179 V HA -0.290 3.835 4.120 0.009 0.000 0.246 179 V C 2.514 178.713 176.094 0.175 0.000 1.047 179 V CA 2.291 64.701 62.300 0.184 0.000 1.015 179 V CB -0.732 31.157 31.823 0.111 0.000 0.642 179 V HN 0.447 nan 8.190 nan 0.000 0.446 180 R N 1.023 121.654 120.500 0.218 0.000 2.115 180 R HA -0.202 4.143 4.340 0.009 0.000 0.230 180 R C 2.225 178.522 176.300 -0.006 0.000 1.111 180 R CA 2.035 58.236 56.100 0.169 0.000 0.976 180 R CB -0.503 29.967 30.300 0.283 0.000 0.870 180 R HN 0.452 nan 8.270 nan 0.000 0.445 181 K N 0.230 120.654 120.400 0.041 0.000 2.032 181 K HA -0.245 4.081 4.320 0.009 0.000 0.209 181 K C 2.082 178.705 176.600 0.038 0.000 1.048 181 K CA 1.650 57.948 56.287 0.018 0.000 0.927 181 K CB -0.403 32.135 32.500 0.063 0.000 0.712 181 K HN 0.258 nan 8.250 nan 0.000 0.441 182 Y N 1.084 121.368 120.300 -0.026 0.000 2.145 182 Y HA -0.228 4.327 4.550 0.009 0.000 0.286 182 Y C 1.812 177.543 175.900 -0.282 0.000 1.145 182 Y CA 1.511 59.615 58.100 0.007 0.000 1.148 182 Y CB -0.604 37.941 38.460 0.143 0.000 0.981 182 Y HN -0.132 nan 8.280 nan 0.000 0.507 183 V N 1.014 120.615 119.914 -0.522 0.000 2.282 183 V HA -0.417 3.708 4.120 0.009 0.000 0.249 183 V C 2.473 177.961 176.094 -1.010 0.000 1.057 183 V CA 2.567 64.148 62.300 -1.198 0.000 1.032 183 V CB -0.769 30.741 31.823 -0.522 0.000 0.645 183 V HN 0.499 nan 8.190 nan 0.000 0.447 184 M N 0.638 119.965 119.600 -0.455 0.000 2.358 184 M HA -0.128 4.357 4.480 0.009 0.000 0.264 184 M C 2.280 178.449 176.300 -0.219 0.000 1.064 184 M CA 1.874 57.016 55.300 -0.263 0.000 1.093 184 M CB -0.554 31.940 32.600 -0.176 0.000 1.401 184 M HN 0.594 nan 8.290 nan 0.000 0.440 185 S N 0.196 115.737 115.700 -0.265 0.000 2.461 185 S HA -0.084 4.391 4.470 0.009 0.000 0.228 185 S C 1.477 176.082 174.600 0.008 0.000 1.005 185 S CA 0.439 58.595 58.200 -0.075 0.000 0.942 185 S CB -0.458 62.770 63.200 0.046 0.000 0.776 185 S HN 0.820 nan 8.310 nan 0.000 0.514 186 W N -0.101 121.172 121.300 -0.047 0.000 2.592 186 W HA 0.507 5.173 4.660 0.009 0.000 0.306 186 W C 0.256 176.778 176.519 0.005 0.000 0.991 186 W CA -0.895 56.423 57.345 -0.044 0.000 1.430 186 W CB -0.202 29.180 29.460 -0.130 0.000 1.017 186 W HN 0.095 nan 8.180 nan 0.000 0.557 187 I N 4.268 124.811 120.570 -0.044 0.000 2.587 187 I HA 0.073 4.248 4.170 0.009 0.000 0.284 187 I C -0.373 175.936 176.117 0.321 0.000 1.134 187 I CA 0.999 62.395 61.300 0.159 0.000 1.410 187 I CB 0.404 38.355 38.000 -0.081 0.000 1.392 187 I HN -0.221 nan 8.210 nan 0.000 0.545 188 K N 7.744 128.287 120.400 0.239 0.000 2.527 188 K HA 0.488 4.814 4.320 0.009 0.000 0.260 188 K C -2.650 173.829 176.600 -0.201 0.000 0.937 188 K CA -1.797 54.435 56.287 -0.091 0.000 0.826 188 K CB 1.714 34.200 32.500 -0.022 0.000 1.359 188 K HN 0.214 nan 8.250 nan 0.000 0.434 189 P HA 0.060 nan 4.420 nan 0.000 0.267 189 P C 0.745 177.984 177.300 -0.102 0.000 1.200 189 P CA 0.797 63.741 63.100 -0.260 0.000 0.772 189 P CB 0.470 31.994 31.700 -0.295 0.000 0.855 190 G N 0.835 109.622 108.800 -0.021 0.000 2.279 190 G HA2 -0.226 3.739 3.960 0.009 0.000 0.223 190 G HA3 -0.226 3.739 3.960 0.009 0.000 0.223 190 G C 0.167 175.082 174.900 0.026 0.000 1.015 190 G CA -0.119 44.982 45.100 0.002 0.000 0.621 190 G HN 0.478 nan 8.290 nan 0.000 0.506 191 M N 2.515 122.142 119.600 0.045 0.000 2.241 191 M HA 0.446 4.931 4.480 0.009 0.000 0.335 191 M C 1.330 177.678 176.300 0.080 0.000 1.122 191 M CA 0.523 55.864 55.300 0.068 0.000 1.164 191 M CB 0.754 33.423 32.600 0.115 0.000 1.459 191 M HN 0.441 nan 8.290 nan 0.000 0.461 192 T N -0.755 113.842 114.554 0.073 0.000 2.882 192 T HA 0.242 4.597 4.350 0.009 0.000 0.287 192 T C 1.134 175.901 174.700 0.111 0.000 1.014 192 T CA -0.939 61.212 62.100 0.085 0.000 1.049 192 T CB 0.843 69.754 68.868 0.071 0.000 1.001 192 T HN 0.568 nan 8.240 nan 0.000 0.525 193 M N 0.821 120.501 119.600 0.133 0.000 2.229 193 M HA 0.088 4.573 4.480 0.009 0.000 0.264 193 M C 2.170 178.538 176.300 0.114 0.000 1.063 193 M CA 1.075 56.468 55.300 0.156 0.000 1.114 193 M CB -1.453 31.289 32.600 0.237 0.000 1.387 193 M HN 0.682 nan 8.290 nan 0.000 0.420 194 I N 0.116 120.743 120.570 0.094 0.000 2.179 194 I HA -0.291 3.885 4.170 0.009 0.000 0.242 194 I C 2.207 178.365 176.117 0.068 0.000 1.088 194 I CA 1.313 62.656 61.300 0.072 0.000 1.357 194 I CB -0.393 37.647 38.000 0.067 0.000 1.051 194 I HN 0.352 nan 8.210 nan 0.000 0.409 195 E N 0.955 121.190 120.200 0.059 0.000 2.085 195 E HA -0.232 4.123 4.350 0.009 0.000 0.194 195 E C 2.237 178.859 176.600 0.038 0.000 0.994 195 E CA 1.408 57.824 56.400 0.026 0.000 0.801 195 E CB -0.130 29.575 29.700 0.008 0.000 0.743 195 E HN 0.466 nan 8.360 nan 0.000 0.453 196 I N 0.541 121.188 120.570 0.128 0.000 2.127 196 I HA -0.352 3.823 4.170 0.009 0.000 0.241 196 I C 2.437 178.694 176.117 0.233 0.000 1.075 196 I CA 0.928 62.390 61.300 0.270 0.000 1.334 196 I CB -0.276 37.893 38.000 0.281 0.000 1.040 196 I HN 0.263 nan 8.210 nan 0.000 0.405 197 C N 0.508 119.896 119.300 0.146 0.000 2.425 197 C HA -0.129 4.337 4.460 0.009 0.000 0.277 197 C C 2.651 177.719 174.990 0.132 0.000 1.280 197 C CA 0.806 59.898 59.018 0.123 0.000 1.744 197 C CB -1.118 26.669 27.740 0.077 0.000 1.989 197 C HN 0.495 nan 8.230 nan 0.000 0.491 198 E N 0.550 120.812 120.200 0.104 0.000 2.107 198 E HA -0.191 4.164 4.350 0.009 0.000 0.191 198 E C 2.181 178.818 176.600 0.061 0.000 0.982 198 E CA 0.766 57.219 56.400 0.089 0.000 0.809 198 E CB -0.174 29.563 29.700 0.061 0.000 0.756 198 E HN 0.585 nan 8.360 nan 0.000 0.459 199 K N 1.209 121.617 120.400 0.014 0.000 2.057 199 K HA -0.127 4.199 4.320 0.009 0.000 0.206 199 K C 2.271 178.981 176.600 0.183 0.000 1.050 199 K CA 0.651 56.912 56.287 -0.044 0.000 0.935 199 K CB -0.074 32.146 32.500 -0.466 0.000 0.715 199 K HN 0.075 nan 8.250 nan 0.000 0.439 200 L N 1.271 122.668 121.223 0.289 0.000 1.989 200 L HA -0.232 4.114 4.340 0.009 0.000 0.211 200 L C 1.980 178.897 176.870 0.079 0.000 1.071 200 L CA 1.765 56.730 54.840 0.209 0.000 0.749 200 L CB -0.155 41.927 42.059 0.038 0.000 0.890 200 L HN 0.260 nan 8.230 nan 0.000 0.431 201 E N -0.505 119.748 120.200 0.088 0.000 2.106 201 E HA -0.239 4.117 4.350 0.009 0.000 0.192 201 E C 1.869 178.497 176.600 0.046 0.000 0.984 201 E CA 1.199 57.647 56.400 0.080 0.000 0.806 201 E CB -0.136 29.665 29.700 0.169 0.000 0.750 201 E HN 0.553 nan 8.360 nan 0.000 0.458 202 D N 0.266 120.701 120.400 0.057 0.000 2.133 202 D HA -0.217 4.429 4.640 0.009 0.000 0.192 202 D C 2.077 178.396 176.300 0.031 0.000 1.001 202 D CA 1.140 55.160 54.000 0.033 0.000 0.844 202 D CB -0.150 40.675 40.800 0.042 0.000 0.944 202 D HN 0.239 nan 8.370 nan 0.000 0.447 203 C N 0.121 119.471 119.300 0.083 0.000 2.440 203 C HA -0.062 4.404 4.460 0.009 0.000 0.278 203 C C 3.112 178.116 174.990 0.024 0.000 1.295 203 C CA 1.324 60.371 59.018 0.049 0.000 1.738 203 C CB -0.943 26.894 27.740 0.161 0.000 1.987 203 C HN 0.235 nan 8.230 nan 0.000 0.492 204 S N -0.172 115.546 115.700 0.030 0.000 2.355 204 S HA -0.110 4.365 4.470 0.009 0.000 0.222 204 S C 2.125 176.729 174.600 0.007 0.000 1.031 204 S CA 1.228 59.449 58.200 0.034 0.000 0.993 204 S CB -0.361 62.862 63.200 0.039 0.000 0.859 204 S HN 0.718 nan 8.310 nan 0.000 0.453 205 R N 0.368 120.856 120.500 -0.019 0.000 2.081 205 R HA -0.047 4.298 4.340 0.009 0.000 0.235 205 R C 2.311 178.586 176.300 -0.041 0.000 1.131 205 R CA 1.445 57.515 56.100 -0.051 0.000 0.960 205 R CB -0.246 30.011 30.300 -0.072 0.000 0.856 205 R HN 0.200 nan 8.270 nan 0.000 0.436 206 K N 0.713 121.095 120.400 -0.030 0.000 2.057 206 K HA -0.037 4.289 4.320 0.009 0.000 0.206 206 K C 1.954 178.541 176.600 -0.023 0.000 1.050 206 K CA 1.179 57.448 56.287 -0.031 0.000 0.935 206 K CB -0.193 32.285 32.500 -0.037 0.000 0.715 206 K HN 0.136 nan 8.250 nan 0.000 0.439 207 L N -0.427 120.789 121.223 -0.012 0.000 2.270 207 L HA 0.017 4.363 4.340 0.009 0.000 0.210 207 L C 1.861 178.728 176.870 -0.005 0.000 1.104 207 L CA 0.312 55.154 54.840 0.003 0.000 0.804 207 L CB -0.197 41.877 42.059 0.024 0.000 0.937 207 L HN 0.077 nan 8.230 nan 0.000 0.450 208 I N 0.359 120.915 120.570 -0.023 0.000 3.251 208 I HA -0.087 4.088 4.170 0.009 0.000 0.277 208 I C 1.132 177.205 176.117 -0.074 0.000 1.268 208 I CA 0.413 61.675 61.300 -0.063 0.000 1.449 208 I CB -0.337 37.614 38.000 -0.082 0.000 1.083 208 I HN 0.159 nan 8.210 nan 0.000 0.464 209 K N 2.225 122.594 120.400 -0.051 0.000 3.585 209 K HA -0.247 4.078 4.320 0.009 0.000 0.275 209 K C 0.167 176.730 176.600 -0.063 0.000 1.026 209 K CA 0.459 56.720 56.287 -0.044 0.000 0.800 209 K CB -1.207 31.279 32.500 -0.024 0.000 1.401 209 K HN 0.546 nan 8.250 nan 0.000 0.453 210 E N 1.258 121.414 120.200 -0.073 0.000 2.608 210 E HA -0.119 4.236 4.350 0.009 0.000 0.259 210 E C -0.308 176.250 176.600 -0.069 0.000 0.951 210 E CA 0.434 56.781 56.400 -0.088 0.000 0.945 210 E CB 0.341 29.984 29.700 -0.095 0.000 0.916 210 E HN 0.389 nan 8.360 nan 0.000 0.477 211 N N 3.726 122.388 118.700 -0.063 0.000 2.751 211 N HA 0.211 4.956 4.740 0.009 0.000 0.238 211 N C -0.154 175.343 175.510 -0.022 0.000 1.351 211 N CA 0.620 53.646 53.050 -0.041 0.000 0.751 211 N CB 0.670 39.139 38.487 -0.030 0.000 1.342 211 N HN 0.756 nan 8.380 nan 0.000 0.540 212 G N 1.620 110.398 108.800 -0.037 0.000 2.634 212 G HA2 -0.326 3.639 3.960 0.009 0.000 0.309 212 G HA3 -0.326 3.639 3.960 0.009 0.000 0.309 212 G C 0.610 175.534 174.900 0.039 0.000 1.265 212 G CA 0.522 45.602 45.100 -0.032 0.000 0.998 212 G HN 0.475 nan 8.290 nan 0.000 0.551 213 L N 1.041 122.303 121.223 0.064 0.000 2.591 213 L HA 0.200 4.545 4.340 0.009 0.000 0.228 213 L C 2.259 179.343 176.870 0.356 0.000 1.133 213 L CA 0.678 55.632 54.840 0.191 0.000 0.880 213 L CB -0.292 41.769 42.059 0.004 0.000 1.033 213 L HN 0.501 nan 8.230 nan 0.000 0.450 214 N N 0.085 118.907 118.700 0.203 0.000 2.395 214 N HA 0.158 4.903 4.740 0.009 0.000 0.175 214 N C 0.340 175.900 175.510 0.083 0.000 1.029 214 N CA 0.402 53.556 53.050 0.174 0.000 0.897 214 N CB 0.433 38.963 38.487 0.072 0.000 0.991 214 N HN 0.242 nan 8.380 nan 0.000 0.441 215 A N -0.323 122.471 122.820 -0.044 0.000 2.513 215 A HA 0.759 5.084 4.320 0.009 0.000 0.296 215 A C -0.356 176.990 177.584 -0.396 0.000 1.052 215 A CA -0.242 51.601 52.037 -0.324 0.000 0.714 215 A CB 1.145 20.036 19.000 -0.183 0.000 1.279 215 A HN 0.192 nan 8.150 nan 0.000 0.397 216 G N -0.000 108.374 108.800 -0.710 0.000 2.335 216 G HA2 0.497 4.462 3.960 0.009 0.000 0.291 216 G HA3 0.497 4.462 3.960 0.009 0.000 0.291 216 G C -1.559 173.269 174.900 -0.119 0.000 1.261 216 G CA -0.763 44.180 45.100 -0.263 0.000 0.871 216 G HN 0.938 nan 8.290 nan 0.000 0.491 217 L N 1.196 122.438 121.223 0.031 0.000 2.305 217 L HA 0.521 4.867 4.340 0.009 0.000 0.281 217 L C 1.624 178.684 176.870 0.317 0.000 1.085 217 L CA -0.183 54.729 54.840 0.121 0.000 0.813 217 L CB 1.553 43.624 42.059 0.020 0.000 1.157 217 L HN 0.787 nan 8.230 nan 0.000 0.436 218 A N 4.384 127.341 122.820 0.229 0.000 2.021 218 A HA 0.196 4.521 4.320 0.009 0.000 0.216 218 A C 0.352 178.173 177.584 0.394 0.000 1.163 218 A CA 0.836 53.063 52.037 0.317 0.000 0.676 218 A CB 0.005 19.153 19.000 0.247 0.000 0.818 218 A HN 0.701 nan 8.150 nan 0.000 0.453 219 F N -5.269 114.914 119.950 0.388 0.000 2.770 219 F HA 0.645 5.177 4.527 0.008 0.000 0.313 219 F C -3.576 172.322 175.800 0.164 0.000 1.154 219 F CA -3.023 55.106 58.000 0.216 0.000 0.923 219 F CB 0.115 39.160 39.000 0.074 0.000 1.301 219 F HN -0.301 nan 8.300 nan 0.000 0.449 220 P HA 0.178 nan 4.420 nan 0.000 0.270 220 P C -0.516 176.790 177.300 0.011 0.000 1.223 220 P CA -0.079 62.691 63.100 -0.550 0.000 0.785 220 P CB 0.568 31.595 31.700 -1.122 0.000 0.923 221 T N 1.729 116.295 114.554 0.019 0.000 2.775 221 T HA 0.302 4.658 4.350 0.009 0.000 0.287 221 T C 0.882 175.669 174.700 0.145 0.000 0.909 221 T CA -0.177 62.020 62.100 0.163 0.000 1.081 221 T CB -0.487 68.455 68.868 0.124 0.000 0.891 221 T HN 0.487 nan 8.240 nan 0.000 0.544 222 G N 1.230 110.192 108.800 0.269 0.000 2.398 222 G HA2 0.347 4.312 3.960 0.009 0.000 0.246 222 G HA3 0.347 4.312 3.960 0.009 0.000 0.246 222 G C 0.682 175.655 174.900 0.122 0.000 1.289 222 G CA -0.677 44.555 45.100 0.220 0.000 0.869 222 G HN 0.994 nan 8.290 nan 0.000 0.543 223 C N 0.242 119.618 119.300 0.126 0.000 3.359 223 C HA 0.507 4.972 4.460 0.009 0.000 0.279 223 C C 0.545 175.680 174.990 0.242 0.000 2.476 223 C CA -1.188 57.904 59.018 0.122 0.000 1.566 223 C CB -1.194 26.617 27.740 0.119 0.000 3.185 223 C HN 0.548 nan 8.230 nan 0.000 0.435 224 S N 1.658 117.480 115.700 0.202 0.000 2.552 224 S HA 0.423 4.899 4.470 0.009 0.000 0.289 224 S C -0.135 174.464 174.600 -0.002 0.000 1.304 224 S CA 0.379 58.667 58.200 0.147 0.000 1.063 224 S CB 0.453 63.686 63.200 0.056 0.000 0.848 224 S HN 0.640 nan 8.310 nan 0.000 0.499 225 L N 3.632 124.801 121.223 -0.091 0.000 2.329 225 L HA 0.441 4.786 4.340 0.009 0.000 0.279 225 L C 0.662 177.466 176.870 -0.109 0.000 1.014 225 L CA -0.716 54.062 54.840 -0.103 0.000 0.814 225 L CB 1.055 43.038 42.059 -0.126 0.000 1.257 225 L HN 0.696 nan 8.230 nan 0.000 0.424 226 N N 2.015 120.663 118.700 -0.086 0.000 1.742 226 N HA -0.313 4.433 4.740 0.009 0.000 0.162 226 N C 0.878 176.336 175.510 -0.087 0.000 0.678 226 N CA 1.917 54.943 53.050 -0.041 0.000 1.210 226 N CB -0.903 37.573 38.487 -0.018 0.000 1.358 226 N HN 0.913 nan 8.380 nan 0.000 0.440 227 N N 1.586 120.206 118.700 -0.133 0.000 2.457 227 N HA -0.007 4.739 4.740 0.009 0.000 0.180 227 N C 0.137 175.569 175.510 -0.130 0.000 1.050 227 N CA 0.685 53.645 53.050 -0.150 0.000 0.906 227 N CB -0.514 37.877 38.487 -0.162 0.000 0.968 227 N HN 0.468 nan 8.380 nan 0.000 0.445 228 c N 1.042 119.565 118.600 -0.128 0.000 2.499 228 c HA 0.599 5.175 4.570 0.009 0.000 0.386 228 c C 1.673 175.696 174.090 -0.113 0.000 1.293 228 c CA -0.422 55.829 56.329 -0.129 0.000 1.884 228 c CB 0.251 42.678 42.510 -0.139 0.000 2.509 228 c HN 0.541 nan 8.230 nan 0.000 0.566 229 A N 2.457 125.187 122.820 -0.149 0.000 2.108 229 A HA 0.700 5.026 4.320 0.009 0.000 0.206 229 A C 0.787 178.303 177.584 -0.113 0.000 1.212 229 A CA 0.825 52.785 52.037 -0.127 0.000 0.843 229 A CB 0.095 18.925 19.000 -0.283 0.000 0.902 229 A HN 1.168 nan 8.150 nan 0.000 0.477 230 A N -2.332 120.351 122.820 -0.228 0.000 2.604 230 A HA 0.598 4.923 4.320 0.009 0.000 0.295 230 A C 0.007 177.442 177.584 -0.249 0.000 1.067 230 A CA 0.108 51.979 52.037 -0.276 0.000 0.683 230 A CB -0.066 18.549 19.000 -0.641 0.000 1.281 230 A HN 0.742 nan 8.150 nan 0.000 0.407 231 H N -2.040 116.870 119.070 -0.267 0.000 3.022 231 H HA -0.221 4.340 4.556 0.009 0.000 0.258 231 H C -0.616 174.420 175.328 -0.487 0.000 1.212 231 H CA 1.253 56.905 56.048 -0.661 0.000 1.126 231 H CB -1.557 27.860 29.762 -0.576 0.000 1.267 231 H HN 0.812 nan 8.280 nan 0.000 0.345 232 Y N 1.321 121.542 120.300 -0.133 0.000 2.328 232 Y HA 0.523 5.078 4.550 0.009 0.000 0.337 232 Y C -0.111 175.870 175.900 0.136 0.000 1.008 232 Y CA -0.019 58.076 58.100 -0.009 0.000 1.129 232 Y CB 1.808 40.258 38.460 -0.016 0.000 1.185 232 Y HN 0.146 nan 8.280 nan 0.000 0.476 233 T N 8.208 122.438 114.554 -0.541 0.000 2.900 233 T HA 0.492 4.847 4.350 0.009 0.000 0.303 233 T C -3.092 171.105 174.700 -0.839 0.000 1.142 233 T CA -2.173 59.499 62.100 -0.713 0.000 1.007 233 T CB 1.597 70.305 68.868 -0.267 0.000 1.156 233 T HN 0.519 nan 8.240 nan 0.000 0.490 234 P HA 0.274 nan 4.420 nan 0.000 0.275 234 P C -0.686 176.561 177.300 -0.088 0.000 1.227 234 P CA -0.432 62.529 63.100 -0.232 0.000 0.781 234 P CB 0.559 32.239 31.700 -0.033 0.000 0.906 235 N N 0.390 119.098 118.700 0.014 0.000 2.434 235 N HA 0.307 5.052 4.740 0.009 0.000 0.266 235 N C 0.128 175.683 175.510 0.075 0.000 1.223 235 N CA -0.437 52.648 53.050 0.060 0.000 0.972 235 N CB 0.235 38.781 38.487 0.098 0.000 1.207 235 N HN 0.425 nan 8.380 nan 0.000 0.525 236 A N -0.393 122.482 122.820 0.092 0.000 2.587 236 A HA 0.357 4.683 4.320 0.009 0.000 0.235 236 A C 1.376 179.004 177.584 0.074 0.000 1.044 236 A CA 0.953 53.042 52.037 0.087 0.000 0.754 236 A CB -0.960 18.099 19.000 0.098 0.000 0.968 236 A HN 0.986 nan 8.150 nan 0.000 0.509 237 G N 1.358 110.198 108.800 0.067 0.000 2.217 237 G HA2 -0.228 3.737 3.960 0.009 0.000 0.246 237 G HA3 -0.228 3.737 3.960 0.009 0.000 0.246 237 G C 0.182 175.121 174.900 0.066 0.000 0.990 237 G CA 0.457 45.592 45.100 0.059 0.000 0.627 237 G HN 1.107 nan 8.290 nan 0.000 0.522 238 D N 1.570 122.019 120.400 0.081 0.000 2.401 238 D HA 0.373 5.018 4.640 0.009 0.000 0.254 238 D C 1.798 178.152 176.300 0.091 0.000 1.192 238 D CA 0.937 54.997 54.000 0.100 0.000 0.885 238 D CB 0.870 41.753 40.800 0.139 0.000 1.147 238 D HN 0.389 nan 8.370 nan 0.000 0.478 239 T N -0.262 114.339 114.554 0.078 0.000 3.122 239 T HA 0.070 4.425 4.350 0.009 0.000 0.250 239 T C 0.714 175.457 174.700 0.071 0.000 1.067 239 T CA -0.451 61.689 62.100 0.066 0.000 0.966 239 T CB -0.296 68.602 68.868 0.049 0.000 1.002 239 T HN 0.234 nan 8.240 nan 0.000 0.542 240 T N 2.801 117.410 114.554 0.091 0.000 2.905 240 T HA 0.294 4.650 4.350 0.009 0.000 0.299 240 T C -0.025 174.729 174.700 0.089 0.000 1.024 240 T CA -0.098 62.053 62.100 0.086 0.000 1.151 240 T CB 0.644 69.577 68.868 0.107 0.000 0.987 240 T HN 0.163 nan 8.240 nan 0.000 0.535 241 V N 4.785 124.741 119.914 0.071 0.000 2.459 241 V HA 0.335 4.460 4.120 0.009 0.000 0.295 241 V C 0.112 176.253 176.094 0.079 0.000 1.029 241 V CA -1.038 61.306 62.300 0.072 0.000 0.874 241 V CB 1.755 33.611 31.823 0.054 0.000 0.985 241 V HN 0.719 nan 8.190 nan 0.000 0.438 242 L N 5.637 126.917 121.223 0.096 0.000 2.455 242 L HA 0.282 4.627 4.340 0.009 0.000 0.272 242 L C 0.164 177.093 176.870 0.097 0.000 1.174 242 L CA 0.890 55.800 54.840 0.117 0.000 0.869 242 L CB 0.413 42.568 42.059 0.160 0.000 1.130 242 L HN 0.628 nan 8.230 nan 0.000 0.474 243 Q N 3.217 123.090 119.800 0.123 0.000 2.241 243 Q HA 0.080 4.426 4.340 0.009 0.000 0.262 243 Q C 0.210 176.325 176.000 0.192 0.000 1.014 243 Q CA -0.482 55.398 55.803 0.129 0.000 0.885 243 Q CB 0.957 29.773 28.738 0.129 0.000 1.311 243 Q HN 0.747 nan 8.270 nan 0.000 0.461 244 Y N 1.605 121.949 120.300 0.073 0.000 2.165 244 Y HA -0.199 4.357 4.550 0.009 0.000 0.286 244 Y C 0.920 176.987 175.900 0.279 0.000 1.155 244 Y CA 2.097 60.274 58.100 0.130 0.000 1.164 244 Y CB 0.367 38.861 38.460 0.057 0.000 0.978 244 Y HN 0.571 nan 8.280 nan 0.000 0.513 245 D N 0.649 121.126 120.400 0.128 0.000 2.336 245 D HA -0.017 4.628 4.640 0.009 0.000 0.229 245 D C -0.378 176.022 176.300 0.167 0.000 1.061 245 D CA 0.386 54.450 54.000 0.107 0.000 0.875 245 D CB -0.224 40.692 40.800 0.194 0.000 0.904 245 D HN 0.392 nan 8.370 nan 0.000 0.525 246 D N 0.638 121.115 120.400 0.128 0.000 2.339 246 D HA 0.215 4.861 4.640 0.009 0.000 0.245 246 D C 0.191 176.400 176.300 -0.152 0.000 1.115 246 D CA -0.225 53.798 54.000 0.039 0.000 0.917 246 D CB 1.883 42.733 40.800 0.083 0.000 1.192 246 D HN 0.049 nan 8.370 nan 0.000 0.428 247 I N 1.473 121.873 120.570 -0.282 0.000 2.382 247 I HA 0.238 4.414 4.170 0.009 0.000 0.285 247 I C -1.283 174.680 176.117 -0.257 0.000 1.007 247 I CA -0.523 60.518 61.300 -0.432 0.000 1.142 247 I CB 0.669 38.216 38.000 -0.754 0.000 1.289 247 I HN 0.267 nan 8.210 nan 0.000 0.453 248 C N 7.662 126.819 119.300 -0.238 0.000 2.298 248 C HA 0.558 5.023 4.460 0.009 0.000 0.323 248 C C -0.283 174.558 174.990 -0.249 0.000 1.284 248 C CA -0.632 58.284 59.018 -0.170 0.000 1.577 248 C CB 0.312 27.992 27.740 -0.100 0.000 2.249 248 C HN 0.735 nan 8.230 nan 0.000 0.497 249 K N 6.125 126.399 120.400 -0.209 0.000 2.263 249 K HA 0.485 4.810 4.320 0.009 0.000 0.282 249 K C -0.166 176.272 176.600 -0.269 0.000 1.089 249 K CA -0.084 56.030 56.287 -0.287 0.000 0.907 249 K CB 0.246 32.642 32.500 -0.173 0.000 1.148 249 K HN 0.574 nan 8.250 nan 0.000 0.470 250 I N 3.039 123.299 120.570 -0.516 0.000 2.322 250 I HA 0.114 4.289 4.170 0.009 0.000 0.292 250 I C -0.246 175.721 176.117 -0.250 0.000 1.060 250 I CA -0.166 60.870 61.300 -0.440 0.000 1.309 250 I CB 0.760 38.280 38.000 -0.800 0.000 1.415 250 I HN 0.534 nan 8.210 nan 0.000 0.492 251 D N 8.877 129.327 120.400 0.083 0.000 2.421 251 D HA 0.409 5.054 4.640 0.009 0.000 0.254 251 D C -1.141 175.475 176.300 0.527 0.000 1.238 251 D CA -0.240 53.911 54.000 0.251 0.000 0.919 251 D CB 0.876 41.802 40.800 0.210 0.000 1.152 251 D HN 0.236 nan 8.370 nan 0.000 0.552 252 F N 0.789 120.958 119.950 0.365 0.000 2.613 252 F HA 0.901 5.434 4.527 0.010 0.000 0.314 252 F C -0.401 175.406 175.800 0.011 0.000 1.075 252 F CA -1.045 57.039 58.000 0.141 0.000 0.945 252 F CB 1.628 40.670 39.000 0.069 0.000 1.310 252 F HN 0.183 nan 8.300 nan 0.000 0.467 253 G N 0.238 108.680 108.800 -0.596 0.000 2.571 253 G HA2 0.623 4.589 3.960 0.009 0.000 0.304 253 G HA3 0.623 4.589 3.960 0.009 0.000 0.304 253 G C -1.554 173.268 174.900 -0.129 0.000 1.314 253 G CA -0.745 43.990 45.100 -0.609 0.000 0.975 253 G HN 1.011 nan 8.290 nan 0.000 0.485 254 T N -1.386 113.200 114.554 0.054 0.000 2.916 254 T HA 0.812 5.168 4.350 0.009 0.000 0.292 254 T C -0.578 174.197 174.700 0.126 0.000 1.055 254 T CA -0.862 61.297 62.100 0.099 0.000 1.009 254 T CB 1.952 70.891 68.868 0.118 0.000 1.118 254 T HN 1.193 nan 8.240 nan 0.000 0.497 255 H N -0.692 118.377 119.070 -0.002 0.000 3.012 255 H HA 0.735 5.296 4.556 0.009 0.000 0.367 255 H C -1.746 173.522 175.328 -0.101 0.000 1.211 255 H CA -1.393 54.614 56.048 -0.068 0.000 1.139 255 H CB 1.136 30.856 29.762 -0.071 0.000 1.838 255 H HN 0.569 nan 8.280 nan 0.000 0.550 256 I N 2.120 122.598 120.570 -0.154 0.000 2.436 256 I HA 0.228 4.404 4.170 0.009 0.000 0.289 256 I C 0.210 176.282 176.117 -0.075 0.000 1.010 256 I CA -0.472 60.727 61.300 -0.169 0.000 1.098 256 I CB 1.230 39.112 38.000 -0.196 0.000 1.266 256 I HN 1.024 nan 8.210 nan 0.000 0.434 257 S N 4.439 120.165 115.700 0.042 0.000 3.581 257 S HA -0.215 4.260 4.470 0.009 0.000 0.354 257 S C 1.318 175.745 174.600 -0.287 0.000 1.059 257 S CA 1.085 59.302 58.200 0.028 0.000 1.060 257 S CB -1.253 61.929 63.200 -0.030 0.000 0.908 257 S HN 1.406 nan 8.310 nan 0.000 0.475 258 G N -0.075 108.427 108.800 -0.497 0.000 2.184 258 G HA2 -0.337 3.629 3.960 0.009 0.000 0.264 258 G HA3 -0.337 3.629 3.960 0.009 0.000 0.264 258 G C -0.090 174.414 174.900 -0.661 0.000 0.975 258 G CA 0.311 44.581 45.100 -1.384 0.000 0.642 258 G HN 0.559 nan 8.290 nan 0.000 0.536 259 R N 0.326 120.515 120.500 -0.518 0.000 2.220 259 R HA 0.537 4.882 4.340 0.009 0.000 0.340 259 R C 0.456 176.466 176.300 -0.484 0.000 1.076 259 R CA -0.570 55.006 56.100 -0.874 0.000 0.920 259 R CB 0.007 29.454 30.300 -1.422 0.000 1.062 259 R HN 0.411 nan 8.270 nan 0.000 0.469 260 I N 4.070 124.614 120.570 -0.043 0.000 2.359 260 I HA 0.268 4.444 4.170 0.009 0.000 0.294 260 I C 0.313 176.634 176.117 0.339 0.000 0.987 260 I CA -0.664 60.751 61.300 0.191 0.000 1.225 260 I CB 1.309 39.444 38.000 0.225 0.000 1.366 260 I HN 0.190 nan 8.210 nan 0.000 0.466 261 I N 5.100 125.815 120.570 0.241 0.000 2.331 261 I HA 0.221 4.396 4.170 0.009 0.000 0.292 261 I C -0.322 175.888 176.117 0.156 0.000 0.998 261 I CA -0.122 61.273 61.300 0.159 0.000 1.267 261 I CB 1.191 39.215 38.000 0.041 0.000 1.386 261 I HN 0.501 nan 8.210 nan 0.000 0.476 262 D N 6.340 126.831 120.400 0.152 0.000 2.453 262 D HA 0.322 4.968 4.640 0.009 0.000 0.238 262 D C -1.253 175.061 176.300 0.024 0.000 1.088 262 D CA -0.049 54.109 54.000 0.263 0.000 0.854 262 D CB 1.306 42.272 40.800 0.278 0.000 1.076 262 D HN 0.581 nan 8.370 nan 0.000 0.533 263 C N 3.560 122.794 119.300 -0.109 0.000 2.888 263 C HA 0.979 5.444 4.460 0.009 0.000 0.308 263 C C -1.416 173.620 174.990 0.077 0.000 1.213 263 C CA -0.060 58.851 59.018 -0.178 0.000 1.461 263 C CB 0.502 27.877 27.740 -0.608 0.000 1.934 263 C HN 0.753 nan 8.230 nan 0.000 0.474 264 A N 3.724 126.631 122.820 0.144 0.000 2.589 264 A HA 0.930 5.255 4.320 0.009 0.000 0.296 264 A C -1.211 176.303 177.584 -0.116 0.000 1.062 264 A CA -0.392 51.679 52.037 0.057 0.000 0.686 264 A CB 0.985 19.930 19.000 -0.092 0.000 1.282 264 A HN 1.772 nan 8.150 nan 0.000 0.404 265 F N -1.087 118.597 119.950 -0.444 0.000 2.664 265 F HA 0.889 5.421 4.527 0.009 0.000 0.317 265 F C -0.347 174.964 175.800 -0.814 0.000 1.108 265 F CA -0.869 56.558 58.000 -0.956 0.000 0.957 265 F CB 1.320 39.820 39.000 -0.833 0.000 1.365 265 F HN 0.359 nan 8.300 nan 0.000 0.475 266 T N 1.861 115.848 114.554 -0.944 0.000 2.794 266 T HA 0.601 4.956 4.350 0.009 0.000 0.280 266 T C -0.812 173.722 174.700 -0.276 0.000 0.987 266 T CA -0.560 61.174 62.100 -0.611 0.000 0.993 266 T CB 1.589 70.086 68.868 -0.619 0.000 0.939 266 T HN 0.562 nan 8.240 nan 0.000 0.449 267 V N 4.540 124.278 119.914 -0.293 0.000 2.427 267 V HA 0.706 4.831 4.120 0.009 0.000 0.286 267 V C 0.485 176.297 176.094 -0.469 0.000 1.034 267 V CA -0.508 61.614 62.300 -0.297 0.000 0.893 267 V CB 1.347 33.012 31.823 -0.264 0.000 0.982 267 V HN 1.158 nan 8.190 nan 0.000 0.452 268 T N 0.779 114.980 114.554 -0.590 0.000 2.864 268 T HA 0.676 5.032 4.350 0.009 0.000 0.299 268 T C -0.311 173.882 174.700 -0.844 0.000 1.166 268 T CA -0.410 61.334 62.100 -0.594 0.000 1.007 268 T CB 1.808 70.542 68.868 -0.224 0.000 1.219 268 T HN 0.154 nan 8.240 nan 0.000 0.506 269 F N -0.556 119.327 119.950 -0.111 0.000 2.834 269 F HA 0.448 4.980 4.527 0.009 0.000 0.332 269 F C 0.891 176.532 175.800 -0.264 0.000 1.056 269 F CA -0.742 57.179 58.000 -0.133 0.000 1.178 269 F CB 0.416 39.349 39.000 -0.112 0.000 1.037 269 F HN 0.459 nan 8.300 nan 0.000 0.580 270 N N 2.934 121.460 118.700 -0.290 0.000 2.426 270 N HA 0.215 4.960 4.740 0.009 0.000 0.275 270 N C -1.991 173.466 175.510 -0.089 0.000 1.019 270 N CA -2.141 50.753 53.050 -0.260 0.000 0.941 270 N CB 1.780 40.012 38.487 -0.424 0.000 1.123 270 N HN -0.155 nan 8.380 nan 0.000 0.486 271 P HA -0.104 nan 4.420 nan 0.000 0.230 271 P C 0.899 178.144 177.300 -0.090 0.000 1.158 271 P CA 0.866 63.952 63.100 -0.022 0.000 0.769 271 P CB 0.158 31.869 31.700 0.018 0.000 0.807 272 K N -0.411 119.860 120.400 -0.215 0.000 2.281 272 K HA -0.170 4.156 4.320 0.009 0.000 0.203 272 K C 0.928 177.306 176.600 -0.370 0.000 1.046 272 K CA 1.333 57.427 56.287 -0.322 0.000 0.938 272 K CB -0.857 31.370 32.500 -0.455 0.000 0.737 272 K HN 0.130 nan 8.250 nan 0.000 0.458 273 Y N 1.695 121.916 120.300 -0.131 0.000 2.466 273 Y HA 0.078 4.633 4.550 0.009 0.000 0.272 273 Y C 1.170 177.021 175.900 -0.081 0.000 1.169 273 Y CA -0.187 57.829 58.100 -0.140 0.000 1.285 273 Y CB 0.055 38.399 38.460 -0.193 0.000 1.078 273 Y HN 0.099 nan 8.280 nan 0.000 0.523 274 D N -0.300 120.127 120.400 0.045 0.000 2.123 274 D HA -0.149 4.496 4.640 0.009 0.000 0.196 274 D C 1.935 178.255 176.300 0.033 0.000 0.992 274 D CA 1.874 55.896 54.000 0.037 0.000 0.833 274 D CB -0.277 40.536 40.800 0.021 0.000 0.954 274 D HN 0.241 nan 8.370 nan 0.000 0.455 275 T N 1.000 115.581 114.554 0.044 0.000 2.904 275 T HA -0.091 4.264 4.350 0.009 0.000 0.267 275 T C 1.886 176.593 174.700 0.012 0.000 1.059 275 T CA 0.306 62.443 62.100 0.062 0.000 1.137 275 T CB -0.181 68.757 68.868 0.117 0.000 0.879 275 T HN 0.045 nan 8.240 nan 0.000 0.467 276 L N 0.882 122.126 121.223 0.035 0.000 2.046 276 L HA 0.041 4.386 4.340 0.009 0.000 0.208 276 L C 1.950 178.802 176.870 -0.031 0.000 1.077 276 L CA 1.580 56.427 54.840 0.011 0.000 0.747 276 L CB -0.769 41.329 42.059 0.064 0.000 0.896 276 L HN 0.098 nan 8.230 nan 0.000 0.432 277 L N -0.060 121.171 121.223 0.013 0.000 2.046 277 L HA -0.190 4.155 4.340 0.009 0.000 0.208 277 L C 2.615 179.452 176.870 -0.055 0.000 1.077 277 L CA 1.904 56.790 54.840 0.077 0.000 0.747 277 L CB -0.949 41.184 42.059 0.123 0.000 0.896 277 L HN 0.361 nan 8.230 nan 0.000 0.432 278 K N -0.385 119.926 120.400 -0.147 0.000 2.057 278 K HA -0.171 4.154 4.320 0.009 0.000 0.207 278 K C 2.101 178.379 176.600 -0.537 0.000 1.049 278 K CA 1.248 57.382 56.287 -0.255 0.000 0.931 278 K CB -0.095 32.337 32.500 -0.113 0.000 0.714 278 K HN 0.267 nan 8.250 nan 0.000 0.440 279 A N 0.689 123.038 122.820 -0.785 0.000 1.883 279 A HA -0.129 4.196 4.320 0.009 0.000 0.217 279 A C 2.217 179.495 177.584 -0.509 0.000 1.186 279 A CA 1.817 53.122 52.037 -1.220 0.000 0.624 279 A CB -0.624 17.928 19.000 -0.746 0.000 0.822 279 A HN 0.190 nan 8.150 nan 0.000 0.444 280 V N -0.144 119.619 119.914 -0.253 0.000 2.453 280 V HA -0.188 3.937 4.120 0.009 0.000 0.247 280 V C 2.478 178.517 176.094 -0.092 0.000 1.048 280 V CA 2.144 64.398 62.300 -0.077 0.000 1.049 280 V CB -0.581 31.274 31.823 0.052 0.000 0.672 280 V HN 0.647 nan 8.190 nan 0.000 0.457 281 K N 0.145 120.380 120.400 -0.276 0.000 2.057 281 K HA -0.271 4.054 4.320 0.009 0.000 0.207 281 K C 1.989 178.429 176.600 -0.267 0.000 1.049 281 K CA 2.074 58.040 56.287 -0.536 0.000 0.931 281 K CB -0.264 31.712 32.500 -0.874 0.000 0.714 281 K HN 0.441 nan 8.250 nan 0.000 0.440 282 D N 0.019 120.284 120.400 -0.225 0.000 2.117 282 D HA -0.101 4.544 4.640 0.009 0.000 0.197 282 D C 1.660 177.931 176.300 -0.048 0.000 0.987 282 D CA 1.402 55.346 54.000 -0.094 0.000 0.829 282 D CB -0.079 40.715 40.800 -0.010 0.000 0.961 282 D HN 0.308 nan 8.370 nan 0.000 0.460 283 A N -0.587 122.194 122.820 -0.064 0.000 1.933 283 A HA -0.146 4.180 4.320 0.009 0.000 0.218 283 A C 2.379 179.949 177.584 -0.024 0.000 1.175 283 A CA 2.199 54.223 52.037 -0.021 0.000 0.628 283 A CB -0.952 18.035 19.000 -0.021 0.000 0.814 283 A HN 0.315 nan 8.150 nan 0.000 0.444 284 T N 0.619 115.151 114.554 -0.036 0.000 2.777 284 T HA -0.112 4.243 4.350 0.009 0.000 0.266 284 T C 1.829 176.530 174.700 0.002 0.000 1.040 284 T CA 1.426 63.518 62.100 -0.014 0.000 1.141 284 T CB -0.367 68.508 68.868 0.011 0.000 0.868 284 T HN 0.486 nan 8.240 nan 0.000 0.444 285 N N 0.775 119.469 118.700 -0.009 0.000 2.244 285 N HA -0.047 4.698 4.740 0.009 0.000 0.183 285 N C 2.002 177.504 175.510 -0.012 0.000 1.016 285 N CA 1.079 54.128 53.050 -0.002 0.000 0.866 285 N CB -0.552 37.925 38.487 -0.017 0.000 0.980 285 N HN 0.348 nan 8.380 nan 0.000 0.430 286 T N -0.146 114.401 114.554 -0.011 0.000 2.788 286 T HA -0.063 4.293 4.350 0.009 0.000 0.268 286 T C 1.890 176.579 174.700 -0.018 0.000 1.044 286 T CA 1.373 63.467 62.100 -0.009 0.000 1.139 286 T CB -0.541 68.329 68.868 0.004 0.000 0.867 286 T HN 0.368 nan 8.240 nan 0.000 0.454 287 G N 1.106 109.894 108.800 -0.020 0.000 2.408 287 G HA2 -0.104 3.862 3.960 0.009 0.000 0.217 287 G HA3 -0.104 3.862 3.960 0.009 0.000 0.217 287 G C 1.528 176.401 174.900 -0.045 0.000 1.150 287 G CA 0.354 45.433 45.100 -0.034 0.000 0.776 287 G HN 0.475 nan 8.290 nan 0.000 0.542 288 I N 0.303 120.854 120.570 -0.031 0.000 2.226 288 I HA -0.149 4.026 4.170 0.009 0.000 0.245 288 I C 2.794 178.880 176.117 -0.052 0.000 1.100 288 I CA 1.208 62.485 61.300 -0.039 0.000 1.374 288 I CB -0.092 37.896 38.000 -0.020 0.000 1.057 288 I HN 0.101 nan 8.210 nan 0.000 0.413 289 K N -0.105 120.269 120.400 -0.043 0.000 2.097 289 K HA -0.121 4.204 4.320 0.009 0.000 0.205 289 K C 2.183 178.763 176.600 -0.033 0.000 1.050 289 K CA 1.357 57.618 56.287 -0.043 0.000 0.938 289 K CB -0.245 32.234 32.500 -0.035 0.000 0.718 289 K HN 0.393 nan 8.250 nan 0.000 0.442 290 C N 1.213 120.493 119.300 -0.033 0.000 2.450 290 C HA 0.098 4.564 4.460 0.009 0.000 0.279 290 C C 1.535 176.502 174.990 -0.038 0.000 1.335 290 C CA -0.566 58.433 59.018 -0.031 0.000 1.749 290 C CB -0.877 26.842 27.740 -0.035 0.000 1.963 290 C HN 0.417 nan 8.230 nan 0.000 0.501 291 A N 0.390 123.176 122.820 -0.058 0.000 2.520 291 A HA 0.495 4.821 4.320 0.009 0.000 0.235 291 A C 0.560 178.151 177.584 0.013 0.000 1.065 291 A CA 1.112 53.101 52.037 -0.080 0.000 0.764 291 A CB -0.308 18.620 19.000 -0.121 0.000 1.002 291 A HN 0.862 nan 8.150 nan 0.000 0.502 292 G N -0.063 108.739 108.800 0.004 0.000 2.368 292 G HA2 0.449 4.414 3.960 0.009 0.000 0.293 292 G HA3 0.449 4.414 3.960 0.009 0.000 0.293 292 G C -0.809 174.013 174.900 -0.128 0.000 1.467 292 G CA -0.939 44.224 45.100 0.104 0.000 0.804 292 G HN 0.764 nan 8.290 nan 0.000 0.535 293 I N 1.319 121.619 120.570 -0.450 0.000 2.710 293 I HA 0.095 4.270 4.170 0.009 0.000 0.286 293 I C 0.573 176.548 176.117 -0.236 0.000 1.181 293 I CA 0.709 61.791 61.300 -0.364 0.000 1.430 293 I CB 0.502 38.168 38.000 -0.557 0.000 1.367 293 I HN 0.644 nan 8.210 nan 0.000 0.577 294 D N 2.450 122.769 120.400 -0.135 0.000 3.046 294 D HA -0.142 4.504 4.640 0.009 0.000 0.210 294 D C -0.194 176.062 176.300 -0.072 0.000 1.124 294 D CA 0.573 54.520 54.000 -0.088 0.000 0.986 294 D CB -1.137 39.609 40.800 -0.089 0.000 1.118 294 D HN 0.189 nan 8.370 nan 0.000 0.416 295 V N 0.834 120.699 119.914 -0.082 0.000 2.614 295 V HA 0.127 4.252 4.120 0.009 0.000 0.291 295 V C 1.237 177.294 176.094 -0.063 0.000 1.049 295 V CA -0.036 62.224 62.300 -0.068 0.000 1.038 295 V CB 1.130 32.908 31.823 -0.075 0.000 0.980 295 V HN 0.000 nan 8.190 nan 0.000 0.481 296 R N 3.435 123.907 120.500 -0.047 0.000 2.442 296 R HA 0.253 4.598 4.340 0.009 0.000 0.291 296 R C 1.093 177.363 176.300 -0.049 0.000 1.069 296 R CA -0.305 55.773 56.100 -0.036 0.000 1.022 296 R CB 0.398 30.684 30.300 -0.024 0.000 0.976 296 R HN 0.619 nan 8.270 nan 0.000 0.443 297 L N 2.377 123.573 121.223 -0.045 0.000 2.079 297 L HA -0.295 4.051 4.340 0.009 0.000 0.210 297 L C 2.501 179.351 176.870 -0.033 0.000 1.081 297 L CA 1.291 56.098 54.840 -0.054 0.000 0.752 297 L CB -0.570 41.477 42.059 -0.021 0.000 0.896 297 L HN 0.891 nan 8.230 nan 0.000 0.433 298 C N -1.477 117.813 119.300 -0.017 0.000 2.411 298 C HA -0.135 4.330 4.460 0.009 0.000 0.279 298 C C 2.159 177.139 174.990 -0.016 0.000 1.288 298 C CA 0.370 59.382 59.018 -0.010 0.000 1.764 298 C CB -1.005 26.733 27.740 -0.004 0.000 1.974 298 C HN 0.480 nan 8.230 nan 0.000 0.498 299 D N 1.313 121.699 120.400 -0.023 0.000 2.183 299 D HA -0.038 4.607 4.640 0.009 0.000 0.203 299 D C 2.415 178.698 176.300 -0.028 0.000 0.969 299 D CA 1.200 55.186 54.000 -0.023 0.000 0.842 299 D CB -0.290 40.495 40.800 -0.026 0.000 0.957 299 D HN 0.470 nan 8.370 nan 0.000 0.484 300 V N 0.967 120.856 119.914 -0.042 0.000 2.295 300 V HA -0.141 3.984 4.120 0.009 0.000 0.246 300 V C 2.577 178.653 176.094 -0.030 0.000 1.049 300 V CA 2.028 64.299 62.300 -0.049 0.000 1.024 300 V CB -1.088 30.684 31.823 -0.085 0.000 0.648 300 V HN 0.231 nan 8.190 nan 0.000 0.447 301 G N -0.734 108.053 108.800 -0.022 0.000 2.446 301 G HA2 -0.308 3.658 3.960 0.009 0.000 0.217 301 G HA3 -0.308 3.658 3.960 0.009 0.000 0.217 301 G C 1.536 176.436 174.900 -0.000 0.000 1.168 301 G CA 1.017 46.114 45.100 -0.006 0.000 0.771 301 G HN 0.564 nan 8.290 nan 0.000 0.551 302 E N 0.322 120.520 120.200 -0.003 0.000 2.085 302 E HA -0.071 4.284 4.350 0.009 0.000 0.194 302 E C 2.806 179.408 176.600 0.004 0.000 0.994 302 E CA 1.011 57.412 56.400 0.002 0.000 0.801 302 E CB -0.229 29.470 29.700 -0.001 0.000 0.743 302 E HN 0.358 nan 8.360 nan 0.000 0.453 303 A N 0.915 123.734 122.820 -0.002 0.000 1.877 303 A HA -0.176 4.149 4.320 0.009 0.000 0.216 303 A C 2.160 179.750 177.584 0.009 0.000 1.186 303 A CA 1.355 53.393 52.037 0.001 0.000 0.620 303 A CB -0.659 18.336 19.000 -0.008 0.000 0.822 303 A HN 0.320 nan 8.150 nan 0.000 0.443 304 I N -0.506 120.067 120.570 0.005 0.000 2.208 304 I HA -0.348 3.827 4.170 0.009 0.000 0.245 304 I C 2.848 178.981 176.117 0.026 0.000 1.097 304 I CA 2.028 63.336 61.300 0.012 0.000 1.363 304 I CB -0.311 37.692 38.000 0.006 0.000 1.051 304 I HN 0.577 nan 8.210 nan 0.000 0.413 305 Q N 0.995 120.810 119.800 0.025 0.000 2.079 305 Q HA -0.233 4.113 4.340 0.009 0.000 0.200 305 Q C 2.034 178.059 176.000 0.042 0.000 0.974 305 Q CA 1.557 57.380 55.803 0.033 0.000 0.840 305 Q CB 0.020 28.773 28.738 0.026 0.000 0.898 305 Q HN 0.505 nan 8.270 nan 0.000 0.430 306 E N -0.424 119.796 120.200 0.033 0.000 2.077 306 E HA -0.172 4.183 4.350 0.009 0.000 0.193 306 E C 2.070 178.701 176.600 0.052 0.000 0.989 306 E CA 1.470 57.890 56.400 0.033 0.000 0.800 306 E CB 0.096 29.807 29.700 0.019 0.000 0.746 306 E HN 0.210 nan 8.360 nan 0.000 0.452 307 V N 1.158 121.111 119.914 0.064 0.000 2.358 307 V HA -0.253 3.872 4.120 0.009 0.000 0.246 307 V C 2.299 178.514 176.094 0.200 0.000 1.047 307 V CA 1.530 63.898 62.300 0.113 0.000 1.035 307 V CB -0.311 31.571 31.823 0.099 0.000 0.658 307 V HN 0.334 nan 8.190 nan 0.000 0.452 308 M N -0.529 119.154 119.600 0.138 0.000 2.159 308 M HA -0.180 4.305 4.480 0.009 0.000 0.263 308 M C 1.997 178.415 176.300 0.197 0.000 1.063 308 M CA 1.769 57.153 55.300 0.140 0.000 1.110 308 M CB -0.123 32.512 32.600 0.059 0.000 1.374 308 M HN 0.361 nan 8.290 nan 0.000 0.411 309 E N -0.644 119.638 120.200 0.137 0.000 2.481 309 E HA -0.065 4.290 4.350 0.009 0.000 0.195 309 E C 1.630 178.290 176.600 0.101 0.000 1.047 309 E CA 0.759 57.227 56.400 0.112 0.000 0.867 309 E CB 0.095 29.836 29.700 0.069 0.000 0.858 309 E HN 0.534 nan 8.360 nan 0.000 0.513 310 S N -0.245 115.515 115.700 0.100 0.000 2.561 310 S HA -0.056 4.419 4.470 0.009 0.000 0.225 310 S C 0.325 174.854 174.600 -0.118 0.000 0.977 310 S CA 0.033 58.219 58.200 -0.023 0.000 0.926 310 S CB -0.168 62.980 63.200 -0.088 0.000 0.769 310 S HN 0.096 nan 8.310 nan 0.000 0.533 311 Y N 2.872 123.186 120.300 0.023 0.000 2.320 311 Y HA 0.458 5.013 4.550 0.008 0.000 0.334 311 Y C 0.424 176.351 175.900 0.045 0.000 1.055 311 Y CA -1.056 57.062 58.100 0.029 0.000 1.143 311 Y CB 1.035 39.513 38.460 0.029 0.000 1.193 311 Y HN 0.359 nan 8.280 nan 0.000 0.477 312 E N 2.227 122.523 120.200 0.160 0.000 2.212 312 E HA 0.724 5.079 4.350 0.009 0.000 0.268 312 E C -1.460 175.237 176.600 0.161 0.000 0.902 312 E CA -1.219 55.268 56.400 0.145 0.000 0.779 312 E CB 2.307 32.056 29.700 0.081 0.000 1.172 312 E HN 0.356 nan 8.360 nan 0.000 0.409 313 V N -1.080 118.945 119.914 0.184 0.000 3.040 313 V HA 0.645 4.771 4.120 0.009 0.000 0.312 313 V C -0.798 175.410 176.094 0.189 0.000 1.115 313 V CA -0.935 61.471 62.300 0.177 0.000 0.998 313 V CB 1.807 33.740 31.823 0.183 0.000 1.042 313 V HN 0.945 nan 8.190 nan 0.000 0.433 314 E N 2.131 122.410 120.200 0.131 0.000 2.241 314 E HA 0.686 5.042 4.350 0.009 0.000 0.263 314 E C -1.752 174.897 176.600 0.082 0.000 0.882 314 E CA -0.721 55.742 56.400 0.105 0.000 0.769 314 E CB 1.915 31.640 29.700 0.042 0.000 1.185 314 E HN 0.829 nan 8.360 nan 0.000 0.415 315 I N 3.962 124.618 120.570 0.144 0.000 2.478 315 I HA 0.204 4.380 4.170 0.009 0.000 0.287 315 I C -0.697 175.477 176.117 0.095 0.000 1.042 315 I CA -0.770 60.563 61.300 0.054 0.000 1.067 315 I CB 1.873 39.901 38.000 0.048 0.000 1.233 315 I HN 0.601 nan 8.210 nan 0.000 0.431 316 D N 5.365 125.773 120.400 0.012 0.000 2.686 316 D HA -0.200 4.446 4.640 0.009 0.000 0.235 316 D C 1.169 177.496 176.300 0.045 0.000 1.160 316 D CA 1.631 55.653 54.000 0.037 0.000 0.645 316 D CB -0.827 40.019 40.800 0.076 0.000 1.039 316 D HN 1.188 nan 8.370 nan 0.000 0.423 317 G N -0.270 108.544 108.800 0.024 0.000 2.184 317 G HA2 -0.379 3.586 3.960 0.009 0.000 0.264 317 G HA3 -0.379 3.586 3.960 0.009 0.000 0.264 317 G C 0.316 175.205 174.900 -0.018 0.000 0.975 317 G CA 0.925 46.029 45.100 0.006 0.000 0.642 317 G HN 0.653 nan 8.290 nan 0.000 0.536 318 K N 0.960 121.347 120.400 -0.022 0.000 2.207 318 K HA 0.645 4.970 4.320 0.009 0.000 0.255 318 K C 0.453 176.894 176.600 -0.265 0.000 0.941 318 K CA 0.004 56.194 56.287 -0.162 0.000 0.825 318 K CB 1.167 33.535 32.500 -0.220 0.000 1.119 318 K HN 0.257 nan 8.250 nan 0.000 0.430 319 T N 0.058 114.404 114.554 -0.348 0.000 2.925 319 T HA 0.516 4.871 4.350 0.009 0.000 0.285 319 T C -0.882 173.571 174.700 -0.411 0.000 1.021 319 T CA -0.538 61.425 62.100 -0.228 0.000 1.042 319 T CB 0.597 69.413 68.868 -0.087 0.000 1.037 319 T HN 0.438 nan 8.240 nan 0.000 0.481 320 Y N -0.303 120.032 120.300 0.058 0.000 2.534 320 Y HA 0.462 5.017 4.550 0.009 0.000 0.345 320 Y C 0.029 175.968 175.900 0.064 0.000 1.031 320 Y CA -1.223 56.914 58.100 0.062 0.000 1.022 320 Y CB 2.240 40.748 38.460 0.081 0.000 1.292 320 Y HN 0.776 nan 8.280 nan 0.000 0.459 321 Q N 1.953 121.881 119.800 0.213 0.000 2.279 321 Q HA 0.488 4.833 4.340 0.009 0.000 0.256 321 Q C -1.077 175.021 176.000 0.163 0.000 0.937 321 Q CA -0.585 55.314 55.803 0.160 0.000 0.933 321 Q CB 1.053 29.855 28.738 0.107 0.000 1.189 321 Q HN 0.641 nan 8.270 nan 0.000 0.417 322 V N 5.517 125.523 119.914 0.154 0.000 2.599 322 V HA 0.008 4.134 4.120 0.009 0.000 0.300 322 V C 0.285 176.430 176.094 0.085 0.000 1.034 322 V CA 0.382 62.748 62.300 0.110 0.000 1.115 322 V CB 0.274 32.157 31.823 0.101 0.000 0.934 322 V HN 0.743 nan 8.190 nan 0.000 0.485 323 K N 5.983 126.418 120.400 0.058 0.000 2.270 323 K HA 0.619 4.945 4.320 0.009 0.000 0.255 323 K C -3.121 173.501 176.600 0.036 0.000 0.936 323 K CA -2.221 54.095 56.287 0.047 0.000 0.809 323 K CB 2.341 34.865 32.500 0.041 0.000 1.131 323 K HN 0.281 nan 8.250 nan 0.000 0.427 324 P HA 0.102 nan 4.420 nan 0.000 0.269 324 P C -0.454 176.863 177.300 0.027 0.000 1.209 324 P CA -0.139 62.988 63.100 0.044 0.000 0.776 324 P CB 0.435 32.160 31.700 0.042 0.000 0.876 325 I N 3.867 124.458 120.570 0.036 0.000 2.308 325 I HA 0.132 4.308 4.170 0.009 0.000 0.293 325 I C 1.967 178.057 176.117 -0.045 0.000 1.078 325 I CA -0.184 61.096 61.300 -0.034 0.000 1.292 325 I CB 0.547 38.487 38.000 -0.101 0.000 1.423 325 I HN 0.436 nan 8.210 nan 0.000 0.493 326 R N 5.089 125.559 120.500 -0.050 0.000 2.189 326 R HA -0.092 4.254 4.340 0.009 0.000 0.218 326 R C 0.646 176.916 176.300 -0.050 0.000 1.074 326 R CA 1.127 57.207 56.100 -0.034 0.000 0.991 326 R CB -0.238 30.046 30.300 -0.027 0.000 0.883 326 R HN 0.659 nan 8.270 nan 0.000 0.457 327 N N 0.928 119.570 118.700 -0.096 0.000 2.273 327 N HA 0.133 4.878 4.740 0.009 0.000 0.231 327 N C -0.399 175.027 175.510 -0.140 0.000 1.134 327 N CA -0.146 52.842 53.050 -0.104 0.000 0.856 327 N CB 0.328 38.737 38.487 -0.129 0.000 1.068 327 N HN 0.203 nan 8.380 nan 0.000 0.510 328 L N 0.010 121.144 121.223 -0.147 0.000 2.333 328 L HA 0.507 4.853 4.340 0.009 0.000 0.269 328 L C -0.653 176.220 176.870 0.005 0.000 1.010 328 L CA -0.850 53.885 54.840 -0.176 0.000 0.818 328 L CB 1.669 43.437 42.059 -0.486 0.000 1.306 328 L HN 0.004 nan 8.230 nan 0.000 0.430 329 N N -0.436 118.308 118.700 0.073 0.000 2.396 329 N HA 0.528 5.273 4.740 0.009 0.000 0.275 329 N C -0.438 175.179 175.510 0.177 0.000 1.218 329 N CA -0.613 52.505 53.050 0.112 0.000 0.812 329 N CB 1.810 40.348 38.487 0.085 0.000 1.592 329 N HN 0.676 nan 8.380 nan 0.000 0.480 330 G N -0.705 108.174 108.800 0.132 0.000 2.588 330 G HA2 0.504 4.469 3.960 0.009 0.000 0.278 330 G HA3 0.504 4.469 3.960 0.009 0.000 0.278 330 G C -0.884 174.088 174.900 0.122 0.000 1.307 330 G CA 0.213 45.373 45.100 0.101 0.000 1.016 330 G HN 0.888 nan 8.290 nan 0.000 0.503 331 H N -3.249 115.813 119.070 -0.014 0.000 3.094 331 H HA 0.540 5.102 4.556 0.010 0.000 0.335 331 H C -0.259 175.018 175.328 -0.085 0.000 1.254 331 H CA -0.513 55.439 56.048 -0.159 0.000 1.240 331 H CB 0.432 29.813 29.762 -0.635 0.000 1.936 331 H HN 0.656 nan 8.280 nan 0.000 0.536 332 S N 1.618 117.251 115.700 -0.112 0.000 2.593 332 S HA 0.485 4.960 4.470 0.009 0.000 0.269 332 S C 0.033 174.543 174.600 -0.151 0.000 1.334 332 S CA -0.634 57.277 58.200 -0.482 0.000 1.015 332 S CB 0.509 63.387 63.200 -0.536 0.000 0.912 332 S HN 0.551 nan 8.310 nan 0.000 0.541 333 I N 1.103 121.570 120.570 -0.172 0.000 2.465 333 I HA 0.595 4.770 4.170 0.009 0.000 0.291 333 I C 0.660 176.781 176.117 0.007 0.000 1.014 333 I CA -0.551 60.749 61.300 -0.001 0.000 1.093 333 I CB 2.043 40.074 38.000 0.051 0.000 1.267 333 I HN 0.902 nan 8.210 nan 0.000 0.431 334 G N 3.646 112.453 108.800 0.012 0.000 2.735 334 G HA2 0.368 4.333 3.960 0.009 0.000 0.301 334 G HA3 0.368 4.333 3.960 0.009 0.000 0.301 334 G C -1.213 173.710 174.900 0.038 0.000 1.279 334 G CA -0.520 44.584 45.100 0.008 0.000 1.019 334 G HN 0.532 nan 8.290 nan 0.000 0.497 335 Q N -0.572 119.262 119.800 0.057 0.000 2.271 335 Q HA 0.171 4.516 4.340 0.009 0.000 0.273 335 Q C -0.573 175.534 176.000 0.177 0.000 1.051 335 Q CA 0.021 55.839 55.803 0.025 0.000 0.901 335 Q CB -0.057 28.723 28.738 0.069 0.000 1.174 335 Q HN 0.544 nan 8.270 nan 0.000 0.385 336 Y N 1.060 121.411 120.300 0.084 0.000 4.079 336 Y HA -0.315 4.241 4.550 0.010 0.000 0.223 336 Y C -0.046 175.978 175.900 0.207 0.000 1.155 336 Y CA 1.152 59.319 58.100 0.112 0.000 1.805 336 Y CB -1.149 37.396 38.460 0.142 0.000 1.571 336 Y HN 0.608 nan 8.280 nan 0.000 0.654 337 R N 0.495 121.096 120.500 0.168 0.000 2.576 337 R HA 0.378 4.724 4.340 0.009 0.000 0.283 337 R C 0.806 177.132 176.300 0.044 0.000 1.493 337 R CA -0.522 55.591 56.100 0.022 0.000 1.170 337 R CB 0.224 30.294 30.300 -0.383 0.000 1.189 337 R HN 0.205 nan 8.270 nan 0.000 0.542 338 I N 1.634 122.258 120.570 0.090 0.000 2.335 338 I HA -0.166 4.009 4.170 0.009 0.000 0.251 338 I C 0.103 176.283 176.117 0.106 0.000 1.129 338 I CA 1.603 62.963 61.300 0.099 0.000 1.402 338 I CB -0.138 37.864 38.000 0.005 0.000 1.069 338 I HN 0.510 nan 8.210 nan 0.000 0.424 339 H N 0.324 119.346 119.070 -0.080 0.000 2.866 339 H HA 0.580 5.142 4.556 0.009 0.000 0.287 339 H C 0.408 175.682 175.328 -0.091 0.000 1.106 339 H CA -0.378 55.620 56.048 -0.084 0.000 1.396 339 H CB 1.187 30.835 29.762 -0.190 0.000 1.469 339 H HN 0.160 nan 8.280 nan 0.000 0.500 340 A N 2.257 125.215 122.820 0.230 0.000 2.278 340 A HA 0.376 4.701 4.320 0.009 0.000 0.212 340 A C 1.786 179.410 177.584 0.065 0.000 1.213 340 A CA 0.678 52.727 52.037 0.020 0.000 0.840 340 A CB -0.115 18.852 19.000 -0.056 0.000 0.866 340 A HN 0.988 nan 8.150 nan 0.000 0.489 341 G N -0.989 107.956 108.800 0.241 0.000 2.316 341 G HA2 -0.163 3.803 3.960 0.009 0.000 0.203 341 G HA3 -0.163 3.803 3.960 0.009 0.000 0.203 341 G C 0.226 175.248 174.900 0.203 0.000 0.999 341 G CA -0.051 45.098 45.100 0.083 0.000 0.649 341 G HN 0.419 nan 8.290 nan 0.000 0.489 342 K N 2.029 122.562 120.400 0.221 0.000 2.201 342 K HA 0.551 4.876 4.320 0.009 0.000 0.278 342 K C 0.055 176.821 176.600 0.277 0.000 1.027 342 K CA 0.288 56.708 56.287 0.220 0.000 0.909 342 K CB 1.410 34.039 32.500 0.216 0.000 1.062 342 K HN 0.353 nan 8.250 nan 0.000 0.465 343 T N -1.667 113.027 114.554 0.233 0.000 2.855 343 T HA 0.386 4.742 4.350 0.009 0.000 0.281 343 T C -0.118 174.667 174.700 0.141 0.000 1.007 343 T CA -0.879 61.334 62.100 0.189 0.000 1.009 343 T CB 1.311 70.290 68.868 0.185 0.000 0.983 343 T HN 0.120 nan 8.240 nan 0.000 0.455 344 V N 5.292 125.273 119.914 0.111 0.000 2.318 344 V HA 0.375 4.501 4.120 0.009 0.000 0.271 344 V C -1.963 174.153 176.094 0.038 0.000 1.030 344 V CA -1.941 60.384 62.300 0.042 0.000 0.844 344 V CB 0.616 32.436 31.823 -0.004 0.000 1.015 344 V HN 0.819 nan 8.190 nan 0.000 0.460 345 P HA 0.211 nan 4.420 nan 0.000 0.272 345 P C 0.477 177.791 177.300 0.024 0.000 1.223 345 P CA 0.021 63.138 63.100 0.028 0.000 0.784 345 P CB 1.130 32.842 31.700 0.019 0.000 0.923 346 I N -0.726 119.864 120.570 0.033 0.000 4.009 346 I HA 0.261 4.436 4.170 0.009 0.000 0.331 346 I C 0.119 176.252 176.117 0.027 0.000 1.462 346 I CA -0.512 60.809 61.300 0.034 0.000 1.117 346 I CB 0.477 38.514 38.000 0.063 0.000 1.091 346 I HN -0.002 nan 8.210 nan 0.000 0.410 347 V N -1.073 118.852 119.914 0.020 0.000 3.130 347 V HA 0.543 4.668 4.120 0.009 0.000 0.310 347 V C -0.052 176.049 176.094 0.011 0.000 1.158 347 V CA -0.995 61.314 62.300 0.015 0.000 1.029 347 V CB 1.676 33.506 31.823 0.012 0.000 1.057 347 V HN 0.361 nan 8.190 nan 0.000 0.436 348 K N 0.529 120.935 120.400 0.009 0.000 2.187 348 K HA 0.601 4.926 4.320 0.009 0.000 0.247 348 K C 0.818 177.421 176.600 0.006 0.000 1.019 348 K CA 0.426 56.717 56.287 0.006 0.000 0.893 348 K CB 0.521 33.025 32.500 0.006 0.000 1.025 348 K HN 2.300 nan 8.250 nan 0.000 0.500 349 G N -0.157 108.646 108.800 0.005 0.000 2.179 349 G HA2 -0.185 3.780 3.960 0.009 0.000 0.220 349 G HA3 -0.185 3.780 3.960 0.009 0.000 0.220 349 G C 0.389 175.293 174.900 0.007 0.000 0.990 349 G CA -0.078 45.025 45.100 0.005 0.000 0.646 349 G HN 0.994 nan 8.290 nan 0.000 0.517 350 G N -0.487 108.318 108.800 0.008 0.000 2.509 350 G HA2 0.571 4.536 3.960 0.009 0.000 0.269 350 G HA3 0.571 4.536 3.960 0.009 0.000 0.269 350 G C -0.066 174.841 174.900 0.012 0.000 1.416 350 G CA -0.260 44.847 45.100 0.012 0.000 1.052 350 G HN 0.417 nan 8.290 nan 0.000 0.542 351 E N -0.659 119.551 120.200 0.017 0.000 2.343 351 E HA 0.399 4.754 4.350 0.009 0.000 0.269 351 E C 0.556 177.163 176.600 0.012 0.000 1.047 351 E CA -0.211 56.200 56.400 0.018 0.000 0.874 351 E CB 1.550 31.267 29.700 0.028 0.000 1.033 351 E HN 0.399 nan 8.360 nan 0.000 0.409 352 A N 2.804 125.629 122.820 0.009 0.000 2.302 352 A HA 0.042 4.367 4.320 0.009 0.000 0.219 352 A C 0.541 178.129 177.584 0.006 0.000 1.243 352 A CA -0.191 51.848 52.037 0.004 0.000 0.856 352 A CB -0.285 18.716 19.000 0.001 0.000 0.893 352 A HN 0.542 nan 8.150 nan 0.000 0.491 353 T N 1.650 116.214 114.554 0.017 0.000 2.923 353 T HA 0.073 4.428 4.350 0.009 0.000 0.304 353 T C 0.473 175.184 174.700 0.018 0.000 1.044 353 T CA 0.610 62.725 62.100 0.025 0.000 1.141 353 T CB 0.224 69.118 68.868 0.044 0.000 1.023 353 T HN 0.482 nan 8.240 nan 0.000 0.533 354 R N 2.179 122.689 120.500 0.017 0.000 2.457 354 R HA 0.424 4.770 4.340 0.009 0.000 0.284 354 R C 0.546 176.864 176.300 0.031 0.000 1.024 354 R CA -0.716 55.386 56.100 0.003 0.000 1.025 354 R CB 0.807 31.102 30.300 -0.008 0.000 1.063 354 R HN 0.586 nan 8.270 nan 0.000 0.493 355 M N 1.774 121.376 119.600 0.003 0.000 2.248 355 M HA 0.088 4.573 4.480 0.009 0.000 0.337 355 M C -0.115 176.216 176.300 0.052 0.000 1.121 355 M CA 1.017 56.352 55.300 0.058 0.000 1.155 355 M CB 0.554 33.109 32.600 -0.075 0.000 1.514 355 M HN 0.392 nan 8.290 nan 0.000 0.452 356 E N 0.655 120.920 120.200 0.108 0.000 2.288 356 E HA 0.214 4.570 4.350 0.009 0.000 0.268 356 E C -1.168 175.463 176.600 0.053 0.000 0.885 356 E CA -0.850 55.581 56.400 0.052 0.000 0.767 356 E CB 2.005 31.740 29.700 0.059 0.000 1.220 356 E HN 0.576 nan 8.360 nan 0.000 0.427 357 E N 0.726 120.931 120.200 0.009 0.000 2.529 357 E HA -0.021 4.334 4.350 0.009 0.000 0.259 357 E C 0.619 177.277 176.600 0.097 0.000 0.966 357 E CA 1.266 57.685 56.400 0.031 0.000 0.937 357 E CB 0.105 29.812 29.700 0.012 0.000 0.923 357 E HN 0.749 nan 8.360 nan 0.000 0.468 358 G N 3.514 112.401 108.800 0.146 0.000 2.217 358 G HA2 -0.294 3.672 3.960 0.009 0.000 0.246 358 G HA3 -0.294 3.672 3.960 0.009 0.000 0.246 358 G C 0.075 175.096 174.900 0.201 0.000 0.990 358 G CA 0.314 45.560 45.100 0.245 0.000 0.627 358 G HN 0.625 nan 8.290 nan 0.000 0.522 359 E N -0.274 119.998 120.200 0.121 0.000 2.392 359 E HA 0.511 4.866 4.350 0.009 0.000 0.259 359 E C -0.212 176.385 176.600 -0.005 0.000 1.108 359 E CA -0.138 56.281 56.400 0.031 0.000 0.916 359 E CB 1.778 31.488 29.700 0.017 0.000 0.989 359 E HN 0.146 nan 8.360 nan 0.000 0.432 360 V N 2.486 122.298 119.914 -0.170 0.000 2.656 360 V HA 0.341 4.466 4.120 0.009 0.000 0.307 360 V C -1.313 174.571 176.094 -0.349 0.000 1.051 360 V CA -0.698 61.489 62.300 -0.188 0.000 0.893 360 V CB 0.976 32.676 31.823 -0.203 0.000 0.999 360 V HN 0.547 nan 8.190 nan 0.000 0.426 361 Y N 1.634 121.855 120.300 -0.132 0.000 2.462 361 Y HA 0.724 5.279 4.550 0.007 0.000 0.346 361 Y C 0.336 176.107 175.900 -0.215 0.000 0.976 361 Y CA -0.749 57.256 58.100 -0.158 0.000 1.044 361 Y CB 2.191 40.577 38.460 -0.123 0.000 1.230 361 Y HN 0.685 nan 8.280 nan 0.000 0.455 362 A N 4.338 127.028 122.820 -0.218 0.000 2.279 362 A HA 0.568 4.894 4.320 0.009 0.000 0.306 362 A C -0.894 176.587 177.584 -0.172 0.000 1.300 362 A CA -0.428 51.437 52.037 -0.288 0.000 0.925 362 A CB -0.320 18.252 19.000 -0.714 0.000 1.152 362 A HN 0.534 nan 8.150 nan 0.000 0.544 363 I N 3.807 124.337 120.570 -0.066 0.000 2.291 363 I HA 0.249 4.424 4.170 0.009 0.000 0.290 363 I C 0.295 176.382 176.117 -0.050 0.000 1.050 363 I CA 0.118 61.391 61.300 -0.044 0.000 1.245 363 I CB 0.162 38.147 38.000 -0.025 0.000 1.405 363 I HN 0.846 nan 8.210 nan 0.000 0.478 364 E N 4.402 124.564 120.200 -0.063 0.000 2.317 364 E HA 0.742 5.098 4.350 0.009 0.000 0.270 364 E C -0.869 175.650 176.600 -0.135 0.000 0.885 364 E CA -0.825 55.493 56.400 -0.136 0.000 0.760 364 E CB 2.589 32.188 29.700 -0.168 0.000 1.227 364 E HN 0.434 nan 8.360 nan 0.000 0.434 365 T N -0.694 113.709 114.554 -0.252 0.000 2.906 365 T HA 0.700 5.055 4.350 0.009 0.000 0.295 365 T C -1.081 173.376 174.700 -0.404 0.000 1.075 365 T CA -0.749 61.253 62.100 -0.163 0.000 1.005 365 T CB 0.825 69.659 68.868 -0.057 0.000 1.136 365 T HN 0.375 nan 8.240 nan 0.000 0.498 366 F N 0.149 120.073 119.950 -0.045 0.000 2.539 366 F HA 0.699 5.231 4.527 0.009 0.000 0.318 366 F C 0.635 176.401 175.800 -0.058 0.000 1.135 366 F CA -0.572 57.386 58.000 -0.071 0.000 0.915 366 F CB 2.568 41.510 39.000 -0.097 0.000 1.176 366 F HN 1.082 nan 8.300 nan 0.000 0.440 367 G N 0.583 109.435 108.800 0.087 0.000 2.453 367 G HA2 0.593 4.559 3.960 0.009 0.000 0.323 367 G HA3 0.593 4.559 3.960 0.009 0.000 0.323 367 G C -1.477 173.438 174.900 0.025 0.000 1.198 367 G CA -0.775 44.352 45.100 0.045 0.000 0.959 367 G HN 0.611 nan 8.290 nan 0.000 0.482 368 S N -1.346 114.357 115.700 0.004 0.000 2.564 368 S HA 0.564 5.039 4.470 0.009 0.000 0.274 368 S C 0.932 175.492 174.600 -0.065 0.000 1.124 368 S CA 0.161 58.341 58.200 -0.033 0.000 0.869 368 S CB 1.670 64.843 63.200 -0.045 0.000 1.105 368 S HN 1.082 nan 8.310 nan 0.000 0.472 369 T N 0.729 115.191 114.554 -0.153 0.000 3.107 369 T HA 0.367 4.723 4.350 0.009 0.000 0.249 369 T C 1.013 175.597 174.700 -0.193 0.000 1.096 369 T CA 0.388 62.282 62.100 -0.344 0.000 1.012 369 T CB -0.105 68.241 68.868 -0.870 0.000 0.977 369 T HN 0.630 nan 8.240 nan 0.000 0.527 370 G N 1.245 109.978 108.800 -0.111 0.000 3.022 370 G HA2 0.324 4.289 3.960 0.009 0.000 0.157 370 G HA3 0.324 4.289 3.960 0.009 0.000 0.157 370 G C 0.825 175.718 174.900 -0.011 0.000 1.468 370 G CA -0.592 44.473 45.100 -0.059 0.000 1.058 370 G HN 0.065 nan 8.290 nan 0.000 0.581 371 K N 0.175 120.566 120.400 -0.016 0.000 2.288 371 K HA 0.040 4.366 4.320 0.009 0.000 0.201 371 K C 1.602 178.192 176.600 -0.018 0.000 1.048 371 K CA 0.908 57.192 56.287 -0.004 0.000 0.956 371 K CB -0.227 32.274 32.500 0.002 0.000 0.746 371 K HN 0.963 nan 8.250 nan 0.000 0.461 372 G N 0.920 109.697 108.800 -0.039 0.000 2.160 372 G HA2 -0.216 3.749 3.960 0.009 0.000 0.244 372 G HA3 -0.216 3.749 3.960 0.009 0.000 0.244 372 G C -0.191 174.660 174.900 -0.082 0.000 1.022 372 G CA 0.289 45.361 45.100 -0.046 0.000 0.741 372 G HN 0.110 nan 8.290 nan 0.000 0.508 373 V N -0.323 119.516 119.914 -0.125 0.000 2.808 373 V HA 0.724 4.849 4.120 0.009 0.000 0.308 373 V C 0.388 176.292 176.094 -0.317 0.000 1.099 373 V CA -0.452 61.721 62.300 -0.211 0.000 0.920 373 V CB 2.124 33.824 31.823 -0.205 0.000 1.014 373 V HN 1.086 nan 8.190 nan 0.000 0.425 374 V N 1.073 120.749 119.914 -0.398 0.000 2.732 374 V HA 0.777 4.902 4.120 0.009 0.000 0.310 374 V C -0.672 175.061 176.094 -0.603 0.000 1.053 374 V CA -0.522 61.538 62.300 -0.399 0.000 0.957 374 V CB 1.630 33.257 31.823 -0.327 0.000 1.018 374 V HN 0.941 nan 8.190 nan 0.000 0.452 375 H N -0.027 118.977 119.070 -0.110 0.000 2.731 375 H HA 0.560 5.122 4.556 0.009 0.000 0.368 375 H C -1.031 174.240 175.328 -0.095 0.000 1.168 375 H CA -0.770 55.223 56.048 -0.092 0.000 1.181 375 H CB 1.264 30.981 29.762 -0.074 0.000 1.743 375 H HN 0.728 nan 8.280 nan 0.000 0.547 376 D N 1.168 121.598 120.400 0.050 0.000 2.458 376 D HA 0.155 4.800 4.640 0.009 0.000 0.243 376 D C -0.405 175.895 176.300 0.001 0.000 1.146 376 D CA 0.856 54.854 54.000 -0.003 0.000 0.877 376 D CB 0.672 41.462 40.800 -0.016 0.000 1.176 376 D HN 0.460 nan 8.370 nan 0.000 0.461 377 D N 0.873 121.263 120.400 -0.016 0.000 2.717 377 D HA 0.428 5.074 4.640 0.009 0.000 0.223 377 D C -0.229 176.064 176.300 -0.012 0.000 1.240 377 D CA -0.351 53.638 54.000 -0.018 0.000 0.801 377 D CB 0.928 41.712 40.800 -0.026 0.000 1.556 377 D HN 0.354 nan 8.370 nan 0.000 0.462 378 M N -0.534 119.062 119.600 -0.007 0.000 7.319 378 M HA -0.222 4.263 4.480 0.009 0.000 0.149 378 M C -0.339 175.981 176.300 0.033 0.000 0.480 378 M CA 0.455 55.761 55.300 0.011 0.000 1.311 378 M CB -0.841 31.765 32.600 0.010 0.000 0.421 378 M HN 0.512 nan 8.290 nan 0.000 0.287 379 E N 0.500 120.738 120.200 0.063 0.000 2.373 379 E HA 0.329 4.685 4.350 0.009 0.000 0.267 379 E C -0.777 175.869 176.600 0.076 0.000 1.032 379 E CA -0.292 56.153 56.400 0.075 0.000 0.889 379 E CB 1.160 30.919 29.700 0.098 0.000 0.984 379 E HN 0.528 nan 8.360 nan 0.000 0.425 380 C N 3.808 123.143 119.300 0.057 0.000 2.527 380 C HA 0.383 4.848 4.460 0.009 0.000 0.396 380 C C 1.361 176.380 174.990 0.048 0.000 1.289 380 C CA 0.424 59.434 59.018 -0.013 0.000 2.047 380 C CB -0.393 27.285 27.740 -0.102 0.000 2.568 380 C HN 0.856 nan 8.230 nan 0.000 0.573 381 S N 2.267 117.967 115.700 0.000 0.000 2.619 381 S HA 0.214 4.690 4.470 0.009 0.000 0.238 381 S C -0.059 174.511 174.600 -0.050 0.000 1.068 381 S CA -0.009 58.238 58.200 0.078 0.000 0.926 381 S CB -0.226 62.999 63.200 0.043 0.000 0.864 381 S HN 0.856 nan 8.310 nan 0.000 0.493 382 H N 0.732 119.529 119.070 -0.456 0.000 2.488 382 H HA 0.708 5.269 4.556 0.009 0.000 0.322 382 H C -1.383 173.470 175.328 -0.792 0.000 1.078 382 H CA -0.380 55.355 56.048 -0.521 0.000 1.260 382 H CB 0.517 30.007 29.762 -0.453 0.000 1.425 382 H HN 0.298 nan 8.280 nan 0.000 0.471 383 Y N 1.419 121.420 120.300 -0.498 0.000 2.581 383 Y HA 0.496 5.051 4.550 0.009 0.000 0.345 383 Y C -0.332 175.157 175.900 -0.685 0.000 1.036 383 Y CA -0.992 56.785 58.100 -0.538 0.000 1.042 383 Y CB 2.128 40.089 38.460 -0.831 0.000 1.289 383 Y HN 0.462 nan 8.280 nan 0.000 0.471 384 M N 2.168 121.743 119.600 -0.042 0.000 2.365 384 M HA 0.307 4.792 4.480 0.009 0.000 0.288 384 M C -1.599 174.855 176.300 0.255 0.000 1.152 384 M CA -0.677 54.668 55.300 0.075 0.000 0.948 384 M CB 1.838 34.455 32.600 0.028 0.000 1.729 384 M HN 0.709 nan 8.290 nan 0.000 0.487 385 K N 2.687 123.282 120.400 0.324 0.000 2.485 385 K HA 0.040 4.365 4.320 0.009 0.000 0.277 385 K C -0.187 176.543 176.600 0.218 0.000 0.990 385 K CA 0.022 56.463 56.287 0.256 0.000 0.994 385 K CB 0.473 33.115 32.500 0.236 0.000 0.906 385 K HN 0.701 nan 8.250 nan 0.000 0.488 386 N N 4.137 122.940 118.700 0.171 0.000 2.452 386 N HA -0.090 4.656 4.740 0.009 0.000 0.266 386 N C 0.562 176.179 175.510 0.178 0.000 1.209 386 N CA 0.322 53.472 53.050 0.167 0.000 0.929 386 N CB 0.227 38.780 38.487 0.110 0.000 1.063 386 N HN 0.581 nan 8.380 nan 0.000 0.472 387 F N 3.261 123.256 119.950 0.075 0.000 2.202 387 F HA -0.144 4.389 4.527 0.009 0.000 0.301 387 F C 1.468 177.300 175.800 0.053 0.000 1.082 387 F CA 1.418 59.460 58.000 0.069 0.000 1.313 387 F CB 0.381 39.421 39.000 0.066 0.000 1.024 387 F HN 0.541 nan 8.300 nan 0.000 0.495 388 D N -0.387 120.132 120.400 0.197 0.000 2.348 388 D HA 0.047 4.692 4.640 0.009 0.000 0.211 388 D C 0.413 176.735 176.300 0.038 0.000 0.998 388 D CA 0.381 54.451 54.000 0.118 0.000 0.873 388 D CB 0.098 40.977 40.800 0.132 0.000 0.925 388 D HN -0.024 nan 8.370 nan 0.000 0.524 389 V N 1.263 121.194 119.914 0.028 0.000 2.508 389 V HA 0.419 4.544 4.120 0.009 0.000 0.281 389 V C 1.172 177.256 176.094 -0.017 0.000 1.041 389 V CA -0.289 62.018 62.300 0.011 0.000 1.016 389 V CB 1.257 33.093 31.823 0.023 0.000 0.984 389 V HN 0.019 nan 8.190 nan 0.000 0.478 390 G N 2.319 111.116 108.800 -0.006 0.000 2.606 390 G HA2 0.358 4.324 3.960 0.009 0.000 0.262 390 G HA3 0.358 4.324 3.960 0.009 0.000 0.262 390 G C -0.374 174.544 174.900 0.029 0.000 1.394 390 G CA -0.757 44.346 45.100 0.004 0.000 1.044 390 G HN 0.865 nan 8.290 nan 0.000 0.553 391 H N -1.436 117.615 119.070 -0.031 0.000 3.064 391 H HA 0.274 4.836 4.556 0.009 0.000 0.329 391 H C -0.545 174.775 175.328 -0.014 0.000 1.020 391 H CA 0.538 56.571 56.048 -0.025 0.000 1.402 391 H CB 0.385 30.131 29.762 -0.026 0.000 1.379 391 H HN 0.124 nan 8.280 nan 0.000 0.594 392 V N 8.310 127.854 119.914 -0.617 0.000 2.482 392 V HA 0.272 4.398 4.120 0.009 0.000 0.295 392 V C -2.148 173.564 176.094 -0.636 0.000 1.026 392 V CA -1.729 60.284 62.300 -0.479 0.000 0.856 392 V CB 1.524 33.226 31.823 -0.203 0.000 1.001 392 V HN 0.866 nan 8.190 nan 0.000 0.424 393 P HA 0.403 nan 4.420 nan 0.000 0.271 393 P C -0.794 176.439 177.300 -0.111 0.000 1.226 393 P CA 0.217 63.197 63.100 -0.201 0.000 0.765 393 P CB 0.599 32.282 31.700 -0.028 0.000 0.835 394 I N 3.545 124.075 120.570 -0.066 0.000 2.533 394 I HA 0.328 4.504 4.170 0.009 0.000 0.290 394 I C 1.203 177.317 176.117 -0.004 0.000 1.056 394 I CA -0.670 60.611 61.300 -0.033 0.000 1.057 394 I CB 2.702 40.682 38.000 -0.032 0.000 1.240 394 I HN 0.216 nan 8.210 nan 0.000 0.423 395 R N 3.783 124.284 120.500 0.002 0.000 2.225 395 R HA 0.333 4.678 4.340 0.009 0.000 0.194 395 R C 0.015 176.323 176.300 0.014 0.000 0.957 395 R CA -0.104 56.002 56.100 0.010 0.000 1.042 395 R CB 0.226 30.532 30.300 0.009 0.000 1.004 395 R HN 0.439 nan 8.270 nan 0.000 0.509 396 L N 3.081 124.312 121.223 0.012 0.000 2.628 396 L HA -0.013 4.332 4.340 0.009 0.000 0.274 396 L C -1.625 175.261 176.870 0.027 0.000 1.209 396 L CA -0.955 53.895 54.840 0.017 0.000 0.930 396 L CB 0.275 42.345 42.059 0.018 0.000 1.183 396 L HN -0.114 nan 8.230 nan 0.000 0.492 397 P HA -0.091 nan 4.420 nan 0.000 0.216 397 P C 1.349 178.686 177.300 0.061 0.000 1.153 397 P CA 1.346 64.467 63.100 0.035 0.000 0.848 397 P CB 0.164 31.875 31.700 0.017 0.000 0.787 398 R N -1.299 119.235 120.500 0.056 0.000 2.119 398 R HA 0.024 4.370 4.340 0.009 0.000 0.222 398 R C 2.114 178.480 176.300 0.110 0.000 1.088 398 R CA 1.456 57.608 56.100 0.087 0.000 0.984 398 R CB -0.930 29.409 30.300 0.066 0.000 0.884 398 R HN 0.189 nan 8.270 nan 0.000 0.447 399 T N 1.165 115.762 114.554 0.072 0.000 2.812 399 T HA -0.126 4.229 4.350 0.009 0.000 0.264 399 T C 1.693 176.419 174.700 0.043 0.000 1.042 399 T CA 1.072 63.206 62.100 0.056 0.000 1.140 399 T CB -0.021 68.868 68.868 0.036 0.000 0.870 399 T HN 0.240 nan 8.240 nan 0.000 0.445 400 K N 0.413 120.840 120.400 0.044 0.000 2.009 400 K HA -0.269 4.056 4.320 0.009 0.000 0.210 400 K C 2.287 178.914 176.600 0.045 0.000 1.049 400 K CA 1.964 58.271 56.287 0.034 0.000 0.929 400 K CB -0.293 32.231 32.500 0.041 0.000 0.714 400 K HN 0.415 nan 8.250 nan 0.000 0.440 401 H N 0.399 119.467 119.070 -0.004 0.000 2.319 401 H HA -0.153 4.409 4.556 0.009 0.000 0.299 401 H C 1.933 177.247 175.328 -0.024 0.000 1.092 401 H CA 1.986 58.027 56.048 -0.012 0.000 1.302 401 H CB -0.224 29.537 29.762 -0.003 0.000 1.373 401 H HN 0.239 nan 8.280 nan 0.000 0.497 402 L N -0.314 120.878 121.223 -0.053 0.000 2.093 402 L HA -0.048 4.297 4.340 0.009 0.000 0.208 402 L C 2.198 178.976 176.870 -0.152 0.000 1.085 402 L CA 1.326 56.088 54.840 -0.129 0.000 0.755 402 L CB -0.826 41.237 42.059 0.006 0.000 0.904 402 L HN 0.421 nan 8.230 nan 0.000 0.435 403 L N 0.034 121.206 121.223 -0.084 0.000 2.046 403 L HA -0.202 4.143 4.340 0.009 0.000 0.208 403 L C 2.219 179.020 176.870 -0.116 0.000 1.077 403 L CA 1.691 56.488 54.840 -0.072 0.000 0.747 403 L CB -1.097 40.941 42.059 -0.035 0.000 0.896 403 L HN 0.365 nan 8.230 nan 0.000 0.432 404 N N -0.524 118.089 118.700 -0.145 0.000 2.069 404 N HA -0.163 4.582 4.740 0.009 0.000 0.191 404 N C 1.931 177.295 175.510 -0.243 0.000 1.031 404 N CA 1.740 54.691 53.050 -0.166 0.000 0.852 404 N CB -0.654 37.746 38.487 -0.145 0.000 1.018 404 N HN 0.278 nan 8.380 nan 0.000 0.423 405 V N 1.794 121.492 119.914 -0.359 0.000 2.287 405 V HA -0.204 3.922 4.120 0.009 0.000 0.248 405 V C 2.274 178.152 176.094 -0.360 0.000 1.053 405 V CA 1.297 63.372 62.300 -0.376 0.000 1.027 405 V CB -0.447 31.127 31.823 -0.416 0.000 0.646 405 V HN 0.230 nan 8.190 nan 0.000 0.447 406 I N 0.278 120.679 120.570 -0.280 0.000 2.179 406 I HA -0.232 3.944 4.170 0.009 0.000 0.242 406 I C 2.399 178.423 176.117 -0.156 0.000 1.088 406 I CA 1.531 62.708 61.300 -0.205 0.000 1.357 406 I CB -0.552 37.355 38.000 -0.155 0.000 1.051 406 I HN 0.347 nan 8.210 nan 0.000 0.409 407 N N 0.835 119.458 118.700 -0.129 0.000 2.104 407 N HA -0.192 4.554 4.740 0.009 0.000 0.190 407 N C 1.742 177.158 175.510 -0.156 0.000 1.024 407 N CA 1.414 54.402 53.050 -0.103 0.000 0.853 407 N CB -0.266 38.172 38.487 -0.081 0.000 1.008 407 N HN 0.474 nan 8.380 nan 0.000 0.424 408 E N 0.035 120.110 120.200 -0.209 0.000 2.107 408 E HA 0.026 4.382 4.350 0.009 0.000 0.191 408 E C 1.245 177.667 176.600 -0.297 0.000 0.982 408 E CA 0.601 56.871 56.400 -0.218 0.000 0.809 408 E CB 0.071 29.645 29.700 -0.211 0.000 0.756 408 E HN 0.397 nan 8.360 nan 0.000 0.459 409 N N -0.765 117.634 118.700 -0.502 0.000 2.432 409 N HA 0.034 4.779 4.740 0.009 0.000 0.174 409 N C 0.897 175.974 175.510 -0.723 0.000 1.037 409 N CA 0.724 53.316 53.050 -0.762 0.000 0.892 409 N CB 0.400 38.138 38.487 -1.248 0.000 1.049 409 N HN 0.102 nan 8.380 nan 0.000 0.442 410 F N 0.101 120.026 119.950 -0.041 0.000 2.747 410 F HA 0.345 4.878 4.527 0.009 0.000 0.305 410 F C 1.846 177.681 175.800 0.058 0.000 1.065 410 F CA 0.154 58.196 58.000 0.070 0.000 1.230 410 F CB -0.475 38.615 39.000 0.151 0.000 1.027 410 F HN -0.043 nan 8.300 nan 0.000 0.607 411 G N 1.464 110.321 108.800 0.096 0.000 2.660 411 G HA2 -0.423 3.542 3.960 0.009 0.000 0.321 411 G HA3 -0.423 3.542 3.960 0.009 0.000 0.321 411 G C 1.125 176.112 174.900 0.145 0.000 1.246 411 G CA 1.439 46.558 45.100 0.032 0.000 1.000 411 G HN 0.479 nan 8.290 nan 0.000 0.550 412 T N -0.329 114.310 114.554 0.143 0.000 3.122 412 T HA 0.600 4.955 4.350 0.009 0.000 0.250 412 T C 1.083 175.977 174.700 0.324 0.000 1.067 412 T CA 0.354 62.602 62.100 0.246 0.000 0.966 412 T CB -0.079 68.957 68.868 0.279 0.000 1.002 412 T HN 0.522 nan 8.240 nan 0.000 0.542 413 L N 1.825 123.253 121.223 0.343 0.000 2.417 413 L HA 0.610 4.955 4.340 0.009 0.000 0.268 413 L C 1.005 178.083 176.870 0.347 0.000 1.158 413 L CA -1.055 53.995 54.840 0.350 0.000 0.819 413 L CB 0.439 42.725 42.059 0.378 0.000 1.112 413 L HN 0.226 nan 8.230 nan 0.000 0.458 414 A N 2.702 125.656 122.820 0.222 0.000 2.406 414 A HA 0.546 4.872 4.320 0.009 0.000 0.243 414 A C -0.556 177.054 177.584 0.043 0.000 1.082 414 A CA 0.013 52.065 52.037 0.026 0.000 0.786 414 A CB 0.143 19.076 19.000 -0.112 0.000 1.029 414 A HN 0.588 nan 8.150 nan 0.000 0.495 415 F N -0.772 118.998 119.950 -0.300 0.000 2.692 415 F HA 0.712 5.244 4.527 0.009 0.000 0.320 415 F C -0.255 175.211 175.800 -0.557 0.000 1.123 415 F CA -1.291 56.354 58.000 -0.593 0.000 0.961 415 F CB 0.525 38.719 39.000 -1.343 0.000 1.383 415 F HN 0.849 nan 8.300 nan 0.000 0.483 416 C N -0.269 118.736 119.300 -0.492 0.000 3.108 416 C HA 0.613 5.079 4.460 0.009 0.000 0.321 416 C C 1.287 176.276 174.990 -0.001 0.000 1.357 416 C CA -0.852 57.947 59.018 -0.364 0.000 1.562 416 C CB 2.037 29.332 27.740 -0.741 0.000 2.003 416 C HN 1.063 nan 8.230 nan 0.000 0.460 417 R N 0.067 120.623 120.500 0.093 0.000 2.096 417 R HA -0.052 4.294 4.340 0.009 0.000 0.235 417 R C 2.390 178.793 176.300 0.172 0.000 1.127 417 R CA 1.459 57.669 56.100 0.184 0.000 0.968 417 R CB -0.248 30.220 30.300 0.280 0.000 0.861 417 R HN 0.719 nan 8.270 nan 0.000 0.440 418 R N -0.308 120.253 120.500 0.102 0.000 2.105 418 R HA -0.176 4.170 4.340 0.009 0.000 0.239 418 R C 1.819 178.320 176.300 0.335 0.000 1.135 418 R CA 1.456 57.660 56.100 0.174 0.000 0.967 418 R CB -0.154 30.221 30.300 0.126 0.000 0.861 418 R HN 0.298 nan 8.270 nan 0.000 0.442 419 W N 0.671 122.019 121.300 0.080 0.000 2.425 419 W HA -0.001 4.664 4.660 0.008 0.000 0.277 419 W C 1.802 178.396 176.519 0.125 0.000 1.231 419 W CA 0.429 57.847 57.345 0.122 0.000 1.248 419 W CB -0.634 28.910 29.460 0.140 0.000 1.117 419 W HN 0.088 nan 8.180 nan 0.000 0.568 420 L N -0.229 121.132 121.223 0.230 0.000 2.072 420 L HA -0.175 4.171 4.340 0.009 0.000 0.205 420 L C 2.150 179.031 176.870 0.018 0.000 1.079 420 L CA 1.231 56.051 54.840 -0.033 0.000 0.752 420 L CB -0.837 40.902 42.059 -0.534 0.000 0.906 420 L HN -0.176 nan 8.230 nan 0.000 0.436 421 D N 0.507 120.984 120.400 0.128 0.000 2.123 421 D HA -0.208 4.437 4.640 0.009 0.000 0.196 421 D C 2.167 178.551 176.300 0.139 0.000 0.992 421 D CA 1.435 55.548 54.000 0.189 0.000 0.833 421 D CB -0.247 40.679 40.800 0.210 0.000 0.954 421 D HN 0.448 nan 8.370 nan 0.000 0.455 422 R N 0.767 121.354 120.500 0.145 0.000 2.189 422 R HA 0.010 4.355 4.340 0.009 0.000 0.218 422 R C 1.933 178.270 176.300 0.060 0.000 1.074 422 R CA 0.602 56.763 56.100 0.102 0.000 0.991 422 R CB -0.569 29.791 30.300 0.100 0.000 0.883 422 R HN 0.196 nan 8.270 nan 0.000 0.457 423 L N 0.950 122.207 121.223 0.056 0.000 2.627 423 L HA 0.235 4.580 4.340 0.009 0.000 0.233 423 L C 0.901 177.789 176.870 0.031 0.000 1.144 423 L CA 0.576 55.425 54.840 0.015 0.000 0.892 423 L CB 0.102 42.149 42.059 -0.019 0.000 1.039 423 L HN 0.655 nan 8.230 nan 0.000 0.442 424 G N -0.401 108.434 108.800 0.058 0.000 2.143 424 G HA2 -0.219 3.747 3.960 0.009 0.000 0.249 424 G HA3 -0.219 3.747 3.960 0.009 0.000 0.249 424 G C 0.118 175.078 174.900 0.101 0.000 0.981 424 G CA -0.244 44.899 45.100 0.071 0.000 0.665 424 G HN 0.322 nan 8.290 nan 0.000 0.528 425 E N 0.762 121.029 120.200 0.112 0.000 2.373 425 E HA 0.531 4.887 4.350 0.009 0.000 0.267 425 E C 0.629 177.425 176.600 0.326 0.000 1.032 425 E CA 0.756 57.263 56.400 0.179 0.000 0.889 425 E CB 1.546 31.279 29.700 0.054 0.000 0.984 425 E HN 0.877 nan 8.360 nan 0.000 0.425 426 S N 0.382 116.277 115.700 0.326 0.000 2.638 426 S HA 0.447 4.923 4.470 0.009 0.000 0.274 426 S C -0.762 173.927 174.600 0.149 0.000 1.157 426 S CA -1.119 57.232 58.200 0.251 0.000 0.826 426 S CB 1.493 64.764 63.200 0.119 0.000 1.139 426 S HN 0.464 nan 8.310 nan 0.000 0.474 427 K N 0.210 120.583 120.400 -0.045 0.000 3.257 427 K HA -0.217 4.108 4.320 0.009 0.000 0.270 427 K C -0.392 176.201 176.600 -0.011 0.000 0.984 427 K CA 1.257 57.502 56.287 -0.069 0.000 0.739 427 K CB -2.384 30.113 32.500 -0.005 0.000 1.351 427 K HN 0.865 nan 8.250 nan 0.000 0.463 428 Y N -3.392 116.928 120.300 0.032 0.000 2.500 428 Y HA 0.350 4.905 4.550 0.009 0.000 0.246 428 Y C 1.237 177.144 175.900 0.011 0.000 1.146 428 Y CA -0.683 57.436 58.100 0.031 0.000 1.230 428 Y CB 0.016 38.502 38.460 0.043 0.000 1.214 428 Y HN 0.084 nan 8.280 nan 0.000 0.526 429 L N -0.289 120.810 121.223 -0.206 0.000 2.109 429 L HA -0.086 4.259 4.340 0.009 0.000 0.207 429 L C 2.389 179.263 176.870 0.007 0.000 1.086 429 L CA 1.303 56.090 54.840 -0.088 0.000 0.760 429 L CB -0.207 41.761 42.059 -0.151 0.000 0.910 429 L HN 0.356 nan 8.230 nan 0.000 0.437 430 M N 0.011 119.609 119.600 -0.003 0.000 2.132 430 M HA -0.093 4.393 4.480 0.009 0.000 0.263 430 M C 2.311 178.637 176.300 0.043 0.000 1.065 430 M CA 1.929 57.240 55.300 0.019 0.000 1.122 430 M CB -0.435 32.171 32.600 0.009 0.000 1.365 430 M HN 0.172 nan 8.290 nan 0.000 0.411 431 A N -0.076 122.785 122.820 0.067 0.000 1.883 431 A HA -0.178 4.147 4.320 0.009 0.000 0.217 431 A C 2.127 179.755 177.584 0.074 0.000 1.186 431 A CA 1.918 54.002 52.037 0.077 0.000 0.624 431 A CB -1.253 17.811 19.000 0.107 0.000 0.822 431 A HN 0.547 nan 8.150 nan 0.000 0.444 432 L N -0.041 121.237 121.223 0.092 0.000 2.012 432 L HA -0.162 4.183 4.340 0.009 0.000 0.210 432 L C 2.312 179.204 176.870 0.037 0.000 1.073 432 L CA 2.659 57.524 54.840 0.042 0.000 0.748 432 L CB -0.649 41.408 42.059 -0.003 0.000 0.891 432 L HN 0.489 nan 8.230 nan 0.000 0.431 433 K N -0.786 119.643 120.400 0.048 0.000 2.063 433 K HA -0.224 4.102 4.320 0.009 0.000 0.208 433 K C 1.937 178.567 176.600 0.051 0.000 1.048 433 K CA 1.680 58.002 56.287 0.058 0.000 0.928 433 K CB -0.097 32.432 32.500 0.048 0.000 0.713 433 K HN 0.395 nan 8.250 nan 0.000 0.442 434 N N 1.016 119.742 118.700 0.043 0.000 2.061 434 N HA -0.187 4.559 4.740 0.009 0.000 0.193 434 N C 1.818 177.351 175.510 0.039 0.000 1.030 434 N CA 1.289 54.361 53.050 0.036 0.000 0.856 434 N CB -0.348 38.158 38.487 0.032 0.000 1.023 434 N HN 0.221 nan 8.380 nan 0.000 0.424 435 L N -0.044 121.209 121.223 0.049 0.000 2.131 435 L HA -0.146 4.199 4.340 0.009 0.000 0.210 435 L C 2.323 179.234 176.870 0.068 0.000 1.092 435 L CA 0.688 55.562 54.840 0.056 0.000 0.759 435 L CB -0.397 41.707 42.059 0.075 0.000 0.903 435 L HN 0.229 nan 8.230 nan 0.000 0.435 436 C N -0.218 119.129 119.300 0.078 0.000 2.446 436 C HA -0.126 4.340 4.460 0.009 0.000 0.277 436 C C 2.386 177.403 174.990 0.045 0.000 1.275 436 C CA 0.440 59.506 59.018 0.079 0.000 1.727 436 C CB -0.673 27.131 27.740 0.108 0.000 2.010 436 C HN 0.535 nan 8.230 nan 0.000 0.486 437 D N 0.864 121.288 120.400 0.039 0.000 2.219 437 D HA -0.041 4.605 4.640 0.009 0.000 0.205 437 D C 1.924 178.234 176.300 0.018 0.000 0.970 437 D CA 0.872 54.886 54.000 0.024 0.000 0.851 437 D CB -0.375 40.438 40.800 0.022 0.000 0.943 437 D HN 0.454 nan 8.370 nan 0.000 0.488 438 L N -0.370 120.865 121.223 0.021 0.000 2.465 438 L HA 0.046 4.391 4.340 0.009 0.000 0.224 438 L C 1.633 178.512 176.870 0.016 0.000 1.145 438 L CA 0.686 55.535 54.840 0.014 0.000 0.834 438 L CB -0.238 41.828 42.059 0.011 0.000 0.944 438 L HN 0.148 nan 8.230 nan 0.000 0.451 439 G N -0.143 108.670 108.800 0.022 0.000 2.143 439 G HA2 -0.306 3.660 3.960 0.009 0.000 0.249 439 G HA3 -0.306 3.660 3.960 0.009 0.000 0.249 439 G C 0.771 175.693 174.900 0.037 0.000 0.981 439 G CA 0.512 45.626 45.100 0.023 0.000 0.665 439 G HN 0.379 nan 8.290 nan 0.000 0.528 440 I N -0.553 120.043 120.570 0.044 0.000 2.480 440 I HA 0.100 4.276 4.170 0.009 0.000 0.251 440 I C 1.115 177.290 176.117 0.096 0.000 1.124 440 I CA 0.851 62.184 61.300 0.054 0.000 1.444 440 I CB 0.071 38.094 38.000 0.039 0.000 1.098 440 I HN 0.095 nan 8.210 nan 0.000 0.428 441 V N 0.993 120.976 119.914 0.115 0.000 2.715 441 V HA 0.326 4.452 4.120 0.009 0.000 0.310 441 V C -0.968 175.201 176.094 0.125 0.000 1.054 441 V CA -0.797 61.605 62.300 0.170 0.000 0.928 441 V CB 2.076 34.039 31.823 0.232 0.000 1.007 441 V HN 0.041 nan 8.190 nan 0.000 0.437 442 D N 4.171 124.641 120.400 0.118 0.000 2.350 442 D HA 0.474 5.120 4.640 0.009 0.000 0.245 442 D C -2.730 173.512 176.300 -0.096 0.000 1.036 442 D CA -1.243 52.733 54.000 -0.039 0.000 0.848 442 D CB 2.618 43.329 40.800 -0.149 0.000 1.307 442 D HN 0.290 nan 8.370 nan 0.000 0.469 443 P HA 0.290 nan 4.420 nan 0.000 0.288 443 P C -1.154 175.799 177.300 -0.577 0.000 1.267 443 P CA -0.473 62.416 63.100 -0.351 0.000 0.815 443 P CB 0.749 32.333 31.700 -0.193 0.000 0.989 444 Y N 2.780 122.835 120.300 -0.408 0.000 2.749 444 Y HA 0.308 4.863 4.550 0.009 0.000 0.343 444 Y C -2.006 173.725 175.900 -0.281 0.000 1.015 444 Y CA -2.230 55.687 58.100 -0.304 0.000 1.270 444 Y CB 1.318 39.512 38.460 -0.443 0.000 1.097 444 Y HN 0.272 nan 8.280 nan 0.000 0.571 445 P HA 0.186 nan 4.420 nan 0.000 0.274 445 P C -2.650 174.632 177.300 -0.030 0.000 1.246 445 P CA -1.868 61.183 63.100 -0.082 0.000 0.795 445 P CB 0.385 32.043 31.700 -0.070 0.000 1.006 446 P HA 0.076 nan 4.420 nan 0.000 0.266 446 P C -0.640 176.616 177.300 -0.074 0.000 1.193 446 P CA 0.752 63.837 63.100 -0.024 0.000 0.770 446 P CB 0.196 31.918 31.700 0.037 0.000 0.836 447 L N 3.365 124.498 121.223 -0.149 0.000 2.316 447 L HA 0.436 4.782 4.340 0.009 0.000 0.280 447 L C -0.653 176.095 176.870 -0.204 0.000 1.006 447 L CA -0.472 54.246 54.840 -0.204 0.000 0.836 447 L CB 1.032 42.889 42.059 -0.338 0.000 1.221 447 L HN 0.395 nan 8.230 nan 0.000 0.418 448 c N 0.890 119.402 118.600 -0.147 0.000 2.626 448 c HA 0.466 5.041 4.570 0.009 0.000 0.310 448 c C 0.242 174.265 174.090 -0.112 0.000 1.191 448 c CA -0.946 55.305 56.329 -0.129 0.000 1.517 448 c CB 1.959 44.411 42.510 -0.096 0.000 2.102 448 c HN 0.667 nan 8.230 nan 0.000 0.479 449 D N 0.176 120.503 120.400 -0.123 0.000 2.440 449 D HA 0.372 5.017 4.640 0.009 0.000 0.269 449 D C 0.165 176.428 176.300 -0.062 0.000 1.249 449 D CA -0.272 53.670 54.000 -0.095 0.000 1.055 449 D CB 0.637 41.369 40.800 -0.114 0.000 1.104 449 D HN 0.471 nan 8.370 nan 0.000 0.561 450 I N 0.981 121.523 120.570 -0.048 0.000 2.892 450 I HA -0.083 4.092 4.170 0.009 0.000 0.287 450 I C 1.268 177.335 176.117 -0.083 0.000 1.205 450 I CA -0.049 61.227 61.300 -0.041 0.000 1.409 450 I CB 0.490 38.473 38.000 -0.028 0.000 1.367 450 I HN 0.190 nan 8.210 nan 0.000 0.597 451 K N 3.537 123.894 120.400 -0.071 0.000 2.485 451 K HA -0.028 4.298 4.320 0.009 0.000 0.277 451 K C 0.846 177.376 176.600 -0.117 0.000 0.990 451 K CA 1.136 57.369 56.287 -0.089 0.000 0.994 451 K CB 0.323 32.786 32.500 -0.060 0.000 0.906 451 K HN 0.939 nan 8.250 nan 0.000 0.488 452 G N 2.102 110.801 108.800 -0.167 0.000 2.212 452 G HA2 -0.313 3.652 3.960 0.009 0.000 0.266 452 G HA3 -0.313 3.652 3.960 0.009 0.000 0.266 452 G C 0.164 174.775 174.900 -0.482 0.000 0.978 452 G CA 0.810 45.764 45.100 -0.243 0.000 0.632 452 G HN 0.848 nan 8.290 nan 0.000 0.537 453 S N -0.512 114.937 115.700 -0.418 0.000 2.652 453 S HA 0.748 5.223 4.470 0.009 0.000 0.270 453 S C -0.429 173.777 174.600 -0.656 0.000 1.243 453 S CA -0.592 57.309 58.200 -0.498 0.000 0.999 453 S CB 1.428 64.479 63.200 -0.249 0.000 0.973 453 S HN 0.501 nan 8.310 nan 0.000 0.544 454 Y N 0.268 120.484 120.300 -0.140 0.000 2.376 454 Y HA 0.573 5.128 4.550 0.009 0.000 0.340 454 Y C 0.655 176.465 175.900 -0.150 0.000 0.965 454 Y CA -0.656 57.360 58.100 -0.140 0.000 1.078 454 Y CB 2.069 40.478 38.460 -0.085 0.000 1.193 454 Y HN 0.951 nan 8.280 nan 0.000 0.452 455 T N -0.218 114.330 114.554 -0.010 0.000 2.907 455 T HA 0.983 5.338 4.350 0.009 0.000 0.292 455 T C -0.666 173.997 174.700 -0.061 0.000 1.043 455 T CA -0.852 61.231 62.100 -0.028 0.000 1.003 455 T CB 2.047 70.897 68.868 -0.029 0.000 1.084 455 T HN 0.844 nan 8.240 nan 0.000 0.483 456 A N 1.444 124.235 122.820 -0.048 0.000 2.515 456 A HA 0.854 5.180 4.320 0.009 0.000 0.296 456 A C -1.040 176.441 177.584 -0.171 0.000 1.094 456 A CA -0.891 51.063 52.037 -0.138 0.000 0.718 456 A CB 2.137 21.068 19.000 -0.115 0.000 1.307 456 A HN 0.993 nan 8.150 nan 0.000 0.408 457 Q N 0.573 120.130 119.800 -0.405 0.000 2.309 457 Q HA 0.679 5.024 4.340 0.009 0.000 0.273 457 Q C -2.261 173.275 176.000 -0.773 0.000 1.040 457 Q CA -0.368 55.070 55.803 -0.609 0.000 0.834 457 Q CB 1.646 29.955 28.738 -0.714 0.000 1.345 457 Q HN 0.629 nan 8.270 nan 0.000 0.414 458 F N 1.062 120.769 119.950 -0.405 0.000 2.576 458 F HA 0.558 5.090 4.527 0.009 0.000 0.313 458 F C -0.371 175.250 175.800 -0.298 0.000 1.078 458 F CA -0.554 57.249 58.000 -0.328 0.000 0.921 458 F CB 2.446 41.289 39.000 -0.263 0.000 1.232 458 F HN 0.569 nan 8.300 nan 0.000 0.459 459 E N 1.576 121.741 120.200 -0.057 0.000 2.363 459 E HA 0.361 4.717 4.350 0.009 0.000 0.281 459 E C -1.950 174.545 176.600 -0.175 0.000 0.953 459 E CA -0.650 55.689 56.400 -0.102 0.000 0.778 459 E CB 1.639 31.270 29.700 -0.115 0.000 1.220 459 E HN 0.643 nan 8.360 nan 0.000 0.431 460 H N 0.817 119.909 119.070 0.037 0.000 2.894 460 H HA 0.406 4.968 4.556 0.010 0.000 0.368 460 H C -0.874 174.411 175.328 -0.072 0.000 1.181 460 H CA -0.540 55.495 56.048 -0.022 0.000 1.146 460 H CB 2.347 32.088 29.762 -0.034 0.000 1.839 460 H HN 0.404 nan 8.280 nan 0.000 0.557 461 T N 3.212 117.800 114.554 0.056 0.000 2.799 461 T HA 0.477 4.833 4.350 0.009 0.000 0.286 461 T C 0.626 175.278 174.700 -0.081 0.000 0.973 461 T CA -0.626 61.454 62.100 -0.034 0.000 1.035 461 T CB 0.175 69.019 68.868 -0.039 0.000 0.932 461 T HN 0.422 nan 8.240 nan 0.000 0.469 462 I N 0.713 121.226 120.570 -0.096 0.000 2.646 462 I HA 0.681 4.856 4.170 0.009 0.000 0.299 462 I C -1.251 174.755 176.117 -0.186 0.000 1.036 462 I CA -1.435 59.786 61.300 -0.131 0.000 1.074 462 I CB 1.615 39.568 38.000 -0.079 0.000 1.258 462 I HN 0.410 nan 8.210 nan 0.000 0.430 463 L N 5.858 126.920 121.223 -0.268 0.000 2.296 463 L HA 0.458 4.804 4.340 0.009 0.000 0.286 463 L C -0.348 176.361 176.870 -0.268 0.000 1.023 463 L CA -0.674 53.954 54.840 -0.353 0.000 0.812 463 L CB 1.737 43.453 42.059 -0.573 0.000 1.223 463 L HN 0.563 nan 8.230 nan 0.000 0.421 464 L N 4.540 125.689 121.223 -0.123 0.000 2.466 464 L HA 0.337 4.682 4.340 0.009 0.000 0.248 464 L C 0.568 177.421 176.870 -0.029 0.000 1.240 464 L CA -0.233 54.636 54.840 0.048 0.000 1.180 464 L CB -0.389 41.758 42.059 0.148 0.000 1.413 464 L HN 0.625 nan 8.230 nan 0.000 0.406 465 R N 1.566 121.929 120.500 -0.228 0.000 2.679 465 R HA 0.103 4.449 4.340 0.009 0.000 0.269 465 R C -1.282 175.038 176.300 0.034 0.000 1.076 465 R CA -1.412 54.509 56.100 -0.298 0.000 1.160 465 R CB 0.345 30.281 30.300 -0.607 0.000 1.054 465 R HN 0.096 nan 8.270 nan 0.000 0.507 466 P HA -0.154 nan 4.420 nan 0.000 0.218 466 P C 0.969 178.347 177.300 0.130 0.000 1.148 466 P CA 1.487 64.656 63.100 0.114 0.000 0.822 466 P CB 0.187 31.960 31.700 0.123 0.000 0.784 467 T N -5.204 109.397 114.554 0.079 0.000 3.044 467 T HA 0.196 4.551 4.350 0.009 0.000 0.250 467 T C 0.697 175.400 174.700 0.006 0.000 1.081 467 T CA 0.254 62.385 62.100 0.053 0.000 1.040 467 T CB -1.163 67.709 68.868 0.007 0.000 0.962 467 T HN 0.303 nan 8.240 nan 0.000 0.506 468 C N -0.501 118.754 119.300 -0.075 0.000 3.034 468 C HA 0.661 5.126 4.460 0.009 0.000 0.336 468 C C -1.544 173.058 174.990 -0.647 0.000 1.304 468 C CA -1.713 57.046 59.018 -0.431 0.000 1.197 468 C CB 1.046 28.603 27.740 -0.305 0.000 1.373 468 C HN 0.540 nan 8.230 nan 0.000 0.459 469 K N 1.135 121.017 120.400 -0.863 0.000 2.240 469 K HA 0.586 4.911 4.320 0.009 0.000 0.271 469 K C -0.587 175.781 176.600 -0.387 0.000 1.018 469 K CA 0.164 56.093 56.287 -0.595 0.000 0.874 469 K CB 1.045 33.180 32.500 -0.608 0.000 1.098 469 K HN 0.843 nan 8.250 nan 0.000 0.458 470 E N 4.042 124.044 120.200 -0.331 0.000 2.145 470 E HA 0.176 4.531 4.350 0.009 0.000 0.270 470 E C -1.094 175.358 176.600 -0.247 0.000 0.906 470 E CA -0.883 55.347 56.400 -0.284 0.000 0.761 470 E CB 1.450 30.968 29.700 -0.303 0.000 1.116 470 E HN 0.394 nan 8.360 nan 0.000 0.408 471 V N 6.331 126.105 119.914 -0.233 0.000 2.223 471 V HA -0.004 4.122 4.120 0.009 0.000 0.249 471 V C 1.229 177.173 176.094 -0.250 0.000 1.233 471 V CA -0.026 62.124 62.300 -0.250 0.000 1.131 471 V CB 0.389 32.032 31.823 -0.300 0.000 1.298 471 V HN 0.686 nan 8.190 nan 0.000 0.498 472 V N 4.280 124.075 119.914 -0.199 0.000 2.515 472 V HA -0.125 4.000 4.120 0.009 0.000 0.250 472 V C 2.129 178.151 176.094 -0.120 0.000 1.058 472 V CA 2.515 64.731 62.300 -0.140 0.000 1.064 472 V CB 0.420 32.180 31.823 -0.106 0.000 0.675 472 V HN 0.954 nan 8.190 nan 0.000 0.461 473 S N -0.478 115.140 115.700 -0.136 0.000 2.577 473 S HA 0.215 4.691 4.470 0.009 0.000 0.219 473 S C 0.879 175.368 174.600 -0.185 0.000 0.962 473 S CA -0.399 57.747 58.200 -0.089 0.000 0.921 473 S CB -0.275 62.919 63.200 -0.010 0.000 0.789 473 S HN 0.530 nan 8.310 nan 0.000 0.497 474 R N 1.863 122.099 120.500 -0.441 0.000 2.585 474 R HA 0.478 4.824 4.340 0.009 0.000 0.275 474 R C 0.500 176.650 176.300 -0.251 0.000 1.018 474 R CA 0.954 56.736 56.100 -0.529 0.000 1.072 474 R CB -0.236 29.793 30.300 -0.451 0.000 0.953 474 R HN 0.382 nan 8.270 nan 0.000 0.419 475 G N 1.298 109.965 108.800 -0.222 0.000 3.105 475 G HA2 0.169 4.135 3.960 0.009 0.000 0.277 475 G HA3 0.169 4.135 3.960 0.009 0.000 0.277 475 G C -0.622 174.219 174.900 -0.099 0.000 1.375 475 G CA -0.082 44.934 45.100 -0.140 0.000 0.962 475 G HN 0.708 nan 8.290 nan 0.000 0.541 476 D N -1.083 119.283 120.400 -0.055 0.000 2.355 476 D HA -0.013 4.632 4.640 0.009 0.000 0.218 476 D C 1.204 177.497 176.300 -0.012 0.000 1.004 476 D CA 1.248 55.230 54.000 -0.029 0.000 0.880 476 D CB 0.065 40.857 40.800 -0.012 0.000 0.911 476 D HN 0.335 nan 8.370 nan 0.000 0.528 477 D N -0.283 120.109 120.400 -0.013 0.000 2.202 477 D HA 0.001 4.646 4.640 0.009 0.000 0.214 477 D C 0.752 177.149 176.300 0.162 0.000 0.967 477 D CA 0.921 54.954 54.000 0.055 0.000 0.871 477 D CB -0.504 40.332 40.800 0.060 0.000 1.020 477 D HN 0.474 nan 8.370 nan 0.000 0.474 478 Y N 0.000 120.325 120.300 0.041 0.000 2.660 478 Y HA 0.000 4.556 4.550 0.010 0.000 0.201 478 Y CA 0.000 58.142 58.100 0.071 0.000 1.940 478 Y CB 0.000 38.494 38.460 0.057 0.000 1.050 478 Y HN 0.000 nan 8.280 nan 0.000 0.758