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 1qzy_1_A DATA FIRST_RESID 110 DATA SEQUENCE KVQTDPPSVP ICDLYPNGVF PKGQECEYPX XXXXXXXXXX XXXEEKKALD DATA SEQUENCE QASEEIWNDF REAAEAHRQV RKYVMSWIKP GMTMIEICEK LEDCSRKLIK DATA SEQUENCE ENGLNAGLAF PTGCSLNNcA AHYTPNAGDT TVLQYDDICK IDFGTHISGR DATA SEQUENCE IIDCAFTVTF NPKYDTLLKA VKDATNTGIK CAGIDVRLCD VGEAIQEVME DATA SEQUENCE SYEVEIDGKT YQVKPIRNLN GHSIGQYRIH AGKTVPIIKG GEATRMEEGE DATA SEQUENCE VYAIETFGST GKGVVHDDME CSHYMKNFDV GHVPIRLPRT KHLLNVINEN DATA SEQUENCE FGTLAFCRRW LDRLGESKYL MALKNLCDLG IVDPYPPLcD IKGSYTAQFE DATA SEQUENCE HTILLRPTCK EVVSRGDDY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 110 K HA 0.000 nan 4.320 nan 0.000 0.191 110 K C 0.000 176.558 176.600 -0.071 0.000 0.988 110 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 110 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 111 V N -0.602 119.279 119.914 -0.055 0.000 3.103 111 V HA 0.618 4.743 4.120 0.009 0.000 0.318 111 V C -0.610 175.458 176.094 -0.045 0.000 1.114 111 V CA -0.826 61.440 62.300 -0.057 0.000 1.020 111 V CB 1.577 33.377 31.823 -0.038 0.000 1.085 111 V HN 0.833 nan 8.190 nan 0.000 0.446 112 Q N 2.268 122.046 119.800 -0.037 0.000 2.313 112 Q HA 0.417 4.762 4.340 0.009 0.000 0.266 112 Q C 0.280 176.267 176.000 -0.023 0.000 0.989 112 Q CA 0.480 56.267 55.803 -0.027 0.000 0.890 112 Q CB 0.742 29.473 28.738 -0.012 0.000 1.200 112 Q HN 1.179 nan 8.270 nan 0.000 0.396 113 T N 0.742 115.278 114.554 -0.031 0.000 2.898 113 T HA 0.095 4.451 4.350 0.009 0.000 0.301 113 T C 0.729 175.413 174.700 -0.026 0.000 1.049 113 T CA -0.275 61.808 62.100 -0.027 0.000 1.095 113 T CB 0.851 69.698 68.868 -0.035 0.000 0.976 113 T HN 0.701 nan 8.240 nan 0.000 0.539 114 D N 2.162 122.558 120.400 -0.006 0.000 2.286 114 D HA -0.103 4.543 4.640 0.009 0.000 0.197 114 D C -1.343 174.953 176.300 -0.007 0.000 1.015 114 D CA 1.134 55.145 54.000 0.019 0.000 0.871 114 D CB -1.233 39.591 40.800 0.039 0.000 1.044 114 D HN 0.588 nan 8.370 nan 0.000 0.459 115 P HA 0.171 nan 4.420 nan 0.000 0.275 115 P C -2.595 174.542 177.300 -0.272 0.000 1.276 115 P CA -1.051 61.945 63.100 -0.172 0.000 0.782 115 P CB 0.696 32.356 31.700 -0.066 0.000 0.851 116 P HA -0.116 nan 4.420 nan 0.000 0.261 116 P C 0.481 177.663 177.300 -0.197 0.000 1.165 116 P CA 0.691 63.655 63.100 -0.225 0.000 0.759 116 P CB 0.315 31.893 31.700 -0.203 0.000 0.772 117 S N 0.727 116.363 115.700 -0.107 0.000 2.551 117 S HA 0.079 4.554 4.470 0.009 0.000 0.276 117 S C 0.188 174.761 174.600 -0.045 0.000 1.051 117 S CA -0.289 57.864 58.200 -0.077 0.000 1.377 117 S CB -0.104 63.054 63.200 -0.070 0.000 1.208 117 S HN 0.173 nan 8.310 nan 0.000 0.656 118 V N 4.365 124.258 119.914 -0.036 0.000 2.432 118 V HA 0.439 4.564 4.120 0.009 0.000 0.271 118 V C -2.515 173.579 176.094 -0.000 0.000 1.046 118 V CA -1.771 60.517 62.300 -0.019 0.000 0.945 118 V CB 0.640 32.449 31.823 -0.023 0.000 0.992 118 V HN 0.189 nan 8.190 nan 0.000 0.471 119 P HA 0.052 nan 4.420 nan 0.000 0.265 119 P C 1.074 178.418 177.300 0.073 0.000 1.187 119 P CA -0.047 63.070 63.100 0.029 0.000 0.766 119 P CB 0.482 32.197 31.700 0.026 0.000 0.820 120 I N 2.394 123.024 120.570 0.100 0.000 2.264 120 I HA -0.230 3.945 4.170 0.009 0.000 0.248 120 I C 2.231 178.585 176.117 0.395 0.000 1.111 120 I CA 1.629 63.060 61.300 0.220 0.000 1.382 120 I CB -1.884 36.204 38.000 0.147 0.000 1.060 120 I HN 0.485 nan 8.210 nan 0.000 0.418 121 C N 0.004 119.485 119.300 0.303 0.000 2.419 121 C HA -0.075 4.391 4.460 0.009 0.000 0.283 121 C C 1.943 177.089 174.990 0.260 0.000 1.373 121 C CA 0.259 59.532 59.018 0.425 0.000 1.781 121 C CB -1.168 26.735 27.740 0.271 0.000 1.886 121 C HN 0.404 nan 8.230 nan 0.000 0.520 122 D N 0.844 121.331 120.400 0.144 0.000 2.348 122 D HA 0.137 4.782 4.640 0.009 0.000 0.211 122 D C 1.975 178.271 176.300 -0.007 0.000 0.998 122 D CA 0.585 54.619 54.000 0.057 0.000 0.873 122 D CB -0.118 40.698 40.800 0.027 0.000 0.925 122 D HN 0.552 nan 8.370 nan 0.000 0.524 123 L N -0.698 120.507 121.223 -0.029 0.000 2.446 123 L HA 0.021 4.366 4.340 0.009 0.000 0.219 123 L C -0.036 176.495 176.870 -0.565 0.000 1.116 123 L CA 0.470 55.142 54.840 -0.280 0.000 0.844 123 L CB 0.161 42.021 42.059 -0.331 0.000 0.970 123 L HN -0.063 nan 8.230 nan 0.000 0.457 124 Y N -0.808 119.527 120.300 0.059 0.000 2.686 124 Y HA 0.285 4.841 4.550 0.010 0.000 0.331 124 Y C -1.640 174.186 175.900 -0.123 0.000 0.996 124 Y CA -2.408 55.648 58.100 -0.072 0.000 1.293 124 Y CB 0.560 38.890 38.460 -0.216 0.000 1.092 124 Y HN -0.128 nan 8.280 nan 0.000 0.524 125 P HA -0.241 nan 4.420 nan 0.000 0.217 125 P C 1.001 178.282 177.300 -0.032 0.000 1.162 125 P CA 1.923 65.010 63.100 -0.021 0.000 0.901 125 P CB 0.326 32.009 31.700 -0.028 0.000 0.793 126 N N -1.540 117.130 118.700 -0.051 0.000 2.461 126 N HA 0.060 4.806 4.740 0.009 0.000 0.188 126 N C 1.138 176.574 175.510 -0.122 0.000 1.134 126 N CA 0.925 53.935 53.050 -0.066 0.000 0.878 126 N CB -1.113 37.342 38.487 -0.054 0.000 0.972 126 N HN 0.236 nan 8.380 nan 0.000 0.456 127 G N -0.590 108.087 108.800 -0.206 0.000 2.153 127 G HA2 -0.252 3.713 3.960 0.009 0.000 0.252 127 G HA3 -0.252 3.713 3.960 0.009 0.000 0.252 127 G C -0.489 174.043 174.900 -0.613 0.000 0.994 127 G CA 0.442 45.330 45.100 -0.352 0.000 0.698 127 G HN 0.318 nan 8.290 nan 0.000 0.521 128 V N 0.938 120.501 119.914 -0.585 0.000 2.347 128 V HA 0.676 4.802 4.120 0.009 0.000 0.280 128 V C 0.121 175.795 176.094 -0.699 0.000 1.021 128 V CA -0.796 61.231 62.300 -0.455 0.000 0.847 128 V CB 0.824 32.534 31.823 -0.188 0.000 0.990 128 V HN 0.219 nan 8.190 nan 0.000 0.444 129 F N 5.109 124.950 119.950 -0.182 0.000 2.399 129 F HA 0.572 5.104 4.527 0.008 0.000 0.328 129 F C -1.883 173.734 175.800 -0.306 0.000 1.084 129 F CA -2.929 54.821 58.000 -0.417 0.000 1.053 129 F CB 0.497 39.324 39.000 -0.288 0.000 1.209 129 F HN 0.304 nan 8.300 nan 0.000 0.502 130 P HA 0.031 nan 4.420 nan 0.000 0.262 130 P C -0.744 176.537 177.300 -0.031 0.000 1.182 130 P CA -0.063 62.978 63.100 -0.099 0.000 0.761 130 P CB 0.402 32.053 31.700 -0.082 0.000 0.795 131 K N 1.567 121.951 120.400 -0.027 0.000 2.168 131 K HA 0.434 4.760 4.320 0.009 0.000 0.258 131 K C 1.135 177.700 176.600 -0.059 0.000 1.010 131 K CA -0.449 55.818 56.287 -0.034 0.000 0.929 131 K CB 0.482 32.954 32.500 -0.047 0.000 0.998 131 K HN 0.532 nan 8.250 nan 0.000 0.479 132 G N 0.155 108.903 108.800 -0.087 0.000 2.543 132 G HA2 0.020 3.985 3.960 0.009 0.000 0.267 132 G HA3 0.020 3.985 3.960 0.009 0.000 0.267 132 G C -0.867 173.951 174.900 -0.137 0.000 1.406 132 G CA -0.361 44.668 45.100 -0.119 0.000 1.048 132 G HN 0.611 nan 8.290 nan 0.000 0.548 133 Q N 0.257 119.955 119.800 -0.169 0.000 2.281 133 Q HA 0.125 4.471 4.340 0.009 0.000 0.267 133 Q C -0.555 175.338 176.000 -0.178 0.000 1.053 133 Q CA 0.247 55.952 55.803 -0.163 0.000 0.905 133 Q CB 0.231 28.861 28.738 -0.180 0.000 1.195 133 Q HN 0.432 nan 8.270 nan 0.000 0.398 134 E N 3.497 123.600 120.200 -0.161 0.000 2.200 134 E HA 0.282 4.637 4.350 0.009 0.000 0.283 134 E C -1.012 175.474 176.600 -0.190 0.000 1.015 134 E CA -0.533 55.755 56.400 -0.187 0.000 0.819 134 E CB 1.146 30.750 29.700 -0.160 0.000 1.081 134 E HN 0.598 nan 8.360 nan 0.000 0.397 135 C N 2.347 121.500 119.300 -0.245 0.000 2.614 135 C HA 0.324 4.790 4.460 0.009 0.000 0.320 135 C C 0.298 175.101 174.990 -0.312 0.000 1.200 135 C CA -0.857 58.018 59.018 -0.239 0.000 1.700 135 C CB 1.238 28.842 27.740 -0.226 0.000 2.275 135 C HN 0.792 nan 8.230 nan 0.000 0.492 136 E N 0.445 120.514 120.200 -0.219 0.000 2.366 136 E HA 0.236 4.591 4.350 0.009 0.000 0.266 136 E C -1.179 175.303 176.600 -0.197 0.000 1.051 136 E CA -0.231 56.058 56.400 -0.185 0.000 0.884 136 E CB 0.522 30.171 29.700 -0.085 0.000 1.006 136 E HN 0.577 nan 8.360 nan 0.000 0.417 137 Y N 3.336 123.603 120.300 -0.055 0.000 2.397 137 Y HA 0.113 4.664 4.550 0.001 0.000 0.335 137 Y C -1.235 174.638 175.900 -0.045 0.000 1.213 137 Y CA -1.573 56.494 58.100 -0.054 0.000 1.391 137 Y CB -0.202 38.229 38.460 -0.049 0.000 1.293 137 Y HN 0.574 nan 8.280 nan 0.000 0.557 154 E N 0.881 121.098 120.200 0.028 0.000 2.112 154 E HA -0.087 4.268 4.350 0.009 0.000 0.190 154 E C 1.389 178.014 176.600 0.042 0.000 0.979 154 E CA 0.838 57.257 56.400 0.031 0.000 0.814 154 E CB 0.194 29.909 29.700 0.026 0.000 0.762 154 E HN 0.110 nan 8.360 nan 0.000 0.460 155 K N 1.144 121.569 120.400 0.043 0.000 2.217 155 K HA -0.065 4.260 4.320 0.009 0.000 0.202 155 K C 2.063 178.705 176.600 0.070 0.000 1.051 155 K CA 0.552 56.872 56.287 0.056 0.000 0.952 155 K CB -0.169 32.362 32.500 0.051 0.000 0.736 155 K HN 0.111 nan 8.250 nan 0.000 0.453 156 K N 0.859 121.294 120.400 0.057 0.000 2.103 156 K HA -0.015 4.310 4.320 0.009 0.000 0.204 156 K C 1.918 178.561 176.600 0.070 0.000 1.052 156 K CA 0.979 57.302 56.287 0.060 0.000 0.945 156 K CB 0.099 32.625 32.500 0.043 0.000 0.722 156 K HN 0.020 nan 8.250 nan 0.000 0.443 157 A N 1.382 124.238 122.820 0.060 0.000 1.898 157 A HA -0.137 4.189 4.320 0.009 0.000 0.216 157 A C 2.020 179.648 177.584 0.073 0.000 1.181 157 A CA 0.998 53.069 52.037 0.058 0.000 0.620 157 A CB -0.501 18.524 19.000 0.043 0.000 0.819 157 A HN 0.330 nan 8.150 nan 0.000 0.442 158 L N 0.188 121.460 121.223 0.081 0.000 2.131 158 L HA -0.145 4.201 4.340 0.009 0.000 0.210 158 L C 1.935 178.899 176.870 0.158 0.000 1.092 158 L CA 2.427 57.326 54.840 0.098 0.000 0.759 158 L CB -0.558 41.557 42.059 0.092 0.000 0.903 158 L HN 0.480 nan 8.230 nan 0.000 0.435 159 D N -1.111 119.400 120.400 0.185 0.000 2.097 159 D HA -0.242 4.403 4.640 0.009 0.000 0.197 159 D C 2.013 178.513 176.300 0.335 0.000 0.984 159 D CA 1.080 55.264 54.000 0.306 0.000 0.826 159 D CB 0.209 41.127 40.800 0.196 0.000 0.973 159 D HN 0.420 nan 8.370 nan 0.000 0.460 160 Q N 0.496 120.411 119.800 0.191 0.000 2.291 160 Q HA 0.001 4.346 4.340 0.009 0.000 0.206 160 Q C 1.717 177.772 176.000 0.091 0.000 0.976 160 Q CA 1.547 57.437 55.803 0.146 0.000 0.875 160 Q CB -0.463 28.330 28.738 0.092 0.000 0.927 160 Q HN 0.241 nan 8.270 nan 0.000 0.450 161 A N -0.978 121.886 122.820 0.073 0.000 2.067 161 A HA -0.022 4.304 4.320 0.009 0.000 0.219 161 A C 1.781 179.328 177.584 -0.061 0.000 1.158 161 A CA 1.408 53.454 52.037 0.015 0.000 0.661 161 A CB -0.066 18.948 19.000 0.023 0.000 0.801 161 A HN 0.269 nan 8.150 nan 0.000 0.452 162 S N -0.769 114.856 115.700 -0.124 0.000 2.601 162 S HA 0.163 4.638 4.470 0.009 0.000 0.244 162 S C 1.139 175.330 174.600 -0.682 0.000 1.001 162 S CA 0.032 57.957 58.200 -0.458 0.000 0.984 162 S CB 0.315 63.081 63.200 -0.724 0.000 0.842 162 S HN 0.555 nan 8.310 nan 0.000 0.474 163 E N 2.793 122.864 120.200 -0.215 0.000 2.097 163 E HA -0.198 4.157 4.350 0.009 0.000 0.196 163 E C 1.586 178.165 176.600 -0.034 0.000 1.000 163 E CA 1.567 57.965 56.400 -0.004 0.000 0.804 163 E CB -0.084 29.667 29.700 0.086 0.000 0.740 163 E HN 0.591 nan 8.360 nan 0.000 0.454 164 E N -0.539 119.608 120.200 -0.088 0.000 2.204 164 E HA -0.137 4.219 4.350 0.009 0.000 0.195 164 E C 2.108 178.667 176.600 -0.067 0.000 0.990 164 E CA 0.978 57.353 56.400 -0.042 0.000 0.821 164 E CB -0.089 29.583 29.700 -0.047 0.000 0.750 164 E HN 0.385 nan 8.360 nan 0.000 0.477 165 I N -0.360 120.079 120.570 -0.219 0.000 2.233 165 I HA -0.210 3.966 4.170 0.009 0.000 0.243 165 I C 1.953 178.147 176.117 0.128 0.000 1.093 165 I CA 1.044 62.223 61.300 -0.201 0.000 1.380 165 I CB -0.326 37.401 38.000 -0.454 0.000 1.067 165 I HN 0.244 nan 8.210 nan 0.000 0.413 166 W N 0.913 122.347 121.300 0.222 0.000 2.342 166 W HA -0.231 4.433 4.660 0.007 0.000 0.297 166 W C 2.410 179.056 176.519 0.211 0.000 1.213 166 W CA 0.488 57.978 57.345 0.242 0.000 1.251 166 W CB -0.663 28.869 29.460 0.119 0.000 1.136 166 W HN 0.171 nan 8.180 nan 0.000 0.526 167 N N 0.674 119.588 118.700 0.356 0.000 2.166 167 N HA -0.176 4.570 4.740 0.009 0.000 0.186 167 N C 1.153 176.801 175.510 0.229 0.000 1.019 167 N CA 1.833 55.060 53.050 0.296 0.000 0.856 167 N CB -0.383 38.251 38.487 0.245 0.000 0.993 167 N HN -0.063 nan 8.380 nan 0.000 0.426 168 D N -0.732 119.734 120.400 0.110 0.000 2.117 168 D HA -0.095 4.550 4.640 0.009 0.000 0.198 168 D C 1.530 177.775 176.300 -0.091 0.000 0.982 168 D CA 0.739 54.702 54.000 -0.062 0.000 0.828 168 D CB -0.340 40.358 40.800 -0.170 0.000 0.967 168 D HN 0.276 nan 8.370 nan 0.000 0.464 169 F N 1.270 121.250 119.950 0.050 0.000 2.134 169 F HA -0.067 4.465 4.527 0.010 0.000 0.299 169 F C 2.484 178.282 175.800 -0.004 0.000 1.097 169 F CA 1.034 59.062 58.000 0.046 0.000 1.264 169 F CB -0.187 38.889 39.000 0.127 0.000 1.001 169 F HN -0.147 nan 8.300 nan 0.000 0.479 170 R N -0.155 120.471 120.500 0.209 0.000 2.096 170 R HA -0.177 4.168 4.340 0.009 0.000 0.235 170 R C 2.149 178.399 176.300 -0.082 0.000 1.127 170 R CA 1.492 57.646 56.100 0.091 0.000 0.968 170 R CB -0.485 29.904 30.300 0.148 0.000 0.861 170 R HN 0.367 nan 8.270 nan 0.000 0.440 171 E N 0.750 120.749 120.200 -0.335 0.000 2.072 171 E HA -0.178 4.177 4.350 0.009 0.000 0.191 171 E C 1.910 178.303 176.600 -0.345 0.000 0.985 171 E CA 1.165 57.081 56.400 -0.806 0.000 0.801 171 E CB -0.023 28.884 29.700 -1.323 0.000 0.750 171 E HN 0.366 nan 8.360 nan 0.000 0.452 172 A N 1.022 123.726 122.820 -0.193 0.000 1.969 172 A HA -0.043 4.283 4.320 0.009 0.000 0.218 172 A C 2.331 179.931 177.584 0.026 0.000 1.169 172 A CA 1.604 53.600 52.037 -0.069 0.000 0.635 172 A CB -0.584 18.398 19.000 -0.031 0.000 0.810 172 A HN 0.409 nan 8.150 nan 0.000 0.445 173 A N -0.380 122.458 122.820 0.031 0.000 1.929 173 A HA -0.075 4.250 4.320 0.009 0.000 0.216 173 A C 1.952 179.583 177.584 0.077 0.000 1.176 173 A CA 1.948 54.017 52.037 0.054 0.000 0.628 173 A CB -0.373 18.645 19.000 0.029 0.000 0.816 173 A HN 0.488 nan 8.150 nan 0.000 0.444 174 E N 0.379 120.603 120.200 0.039 0.000 2.150 174 E HA -0.007 4.348 4.350 0.009 0.000 0.193 174 E C 1.933 178.602 176.600 0.115 0.000 0.985 174 E CA 1.360 57.807 56.400 0.078 0.000 0.814 174 E CB -0.409 29.340 29.700 0.083 0.000 0.752 174 E HN 0.458 nan 8.360 nan 0.000 0.466 175 A N 0.237 123.111 122.820 0.090 0.000 1.898 175 A HA -0.200 4.126 4.320 0.009 0.000 0.216 175 A C 2.265 179.968 177.584 0.199 0.000 1.181 175 A CA 1.634 53.740 52.037 0.114 0.000 0.620 175 A CB -0.913 18.126 19.000 0.065 0.000 0.819 175 A HN 0.465 nan 8.150 nan 0.000 0.442 176 H N -0.032 119.114 119.070 0.127 0.000 2.353 176 H HA -0.038 4.524 4.556 0.010 0.000 0.300 176 H C 2.305 177.766 175.328 0.222 0.000 1.090 176 H CA 1.815 57.972 56.048 0.180 0.000 1.327 176 H CB -0.073 29.678 29.762 -0.020 0.000 1.383 176 H HN 0.441 nan 8.280 nan 0.000 0.508 177 R N 0.167 120.836 120.500 0.282 0.000 2.073 177 R HA -0.127 4.218 4.340 0.009 0.000 0.234 177 R C 2.640 179.034 176.300 0.156 0.000 1.134 177 R CA 1.639 57.850 56.100 0.186 0.000 0.952 177 R CB -0.064 30.298 30.300 0.105 0.000 0.850 177 R HN 0.529 nan 8.270 nan 0.000 0.433 178 Q N -0.231 119.661 119.800 0.153 0.000 2.123 178 Q HA -0.082 4.263 4.340 0.009 0.000 0.199 178 Q C 2.176 178.274 176.000 0.164 0.000 0.966 178 Q CA 1.124 57.008 55.803 0.135 0.000 0.845 178 Q CB 0.177 28.982 28.738 0.111 0.000 0.907 178 Q HN 0.173 nan 8.270 nan 0.000 0.439 179 V N 1.943 121.970 119.914 0.189 0.000 2.307 179 V HA -0.275 3.850 4.120 0.009 0.000 0.245 179 V C 2.426 178.630 176.094 0.183 0.000 1.045 179 V CA 2.189 64.608 62.300 0.199 0.000 1.024 179 V CB -0.693 31.223 31.823 0.154 0.000 0.651 179 V HN 0.441 nan 8.190 nan 0.000 0.449 180 R N 1.003 121.637 120.500 0.223 0.000 2.115 180 R HA -0.195 4.150 4.340 0.009 0.000 0.230 180 R C 2.120 178.426 176.300 0.010 0.000 1.111 180 R CA 1.797 57.998 56.100 0.168 0.000 0.976 180 R CB -0.442 30.023 30.300 0.274 0.000 0.870 180 R HN 0.371 nan 8.270 nan 0.000 0.445 181 K N 0.768 121.206 120.400 0.062 0.000 2.057 181 K HA -0.202 4.123 4.320 0.009 0.000 0.206 181 K C 1.914 178.557 176.600 0.073 0.000 1.050 181 K CA 1.310 57.621 56.287 0.040 0.000 0.935 181 K CB -0.616 31.930 32.500 0.078 0.000 0.715 181 K HN 0.310 nan 8.250 nan 0.000 0.439 182 Y N 0.387 120.688 120.300 0.001 0.000 2.163 182 Y HA -0.128 4.428 4.550 0.009 0.000 0.288 182 Y C 1.797 177.575 175.900 -0.203 0.000 1.136 182 Y CA 1.477 59.608 58.100 0.053 0.000 1.147 182 Y CB -0.537 38.031 38.460 0.180 0.000 0.987 182 Y HN -0.105 nan 8.280 nan 0.000 0.509 183 V N 0.766 120.425 119.914 -0.425 0.000 2.332 183 V HA -0.392 3.734 4.120 0.009 0.000 0.248 183 V C 2.473 177.972 176.094 -0.992 0.000 1.055 183 V CA 2.439 64.069 62.300 -1.117 0.000 1.038 183 V CB -0.736 30.782 31.823 -0.508 0.000 0.651 183 V HN 0.457 nan 8.190 nan 0.000 0.450 184 M N 0.645 119.991 119.600 -0.422 0.000 2.358 184 M HA -0.138 4.347 4.480 0.009 0.000 0.264 184 M C 2.308 178.480 176.300 -0.212 0.000 1.064 184 M CA 1.925 57.080 55.300 -0.242 0.000 1.093 184 M CB -0.499 32.012 32.600 -0.148 0.000 1.401 184 M HN 0.603 nan 8.290 nan 0.000 0.440 185 S N 0.096 115.646 115.700 -0.249 0.000 2.436 185 S HA -0.087 4.388 4.470 0.009 0.000 0.228 185 S C 1.501 176.101 174.600 0.002 0.000 1.014 185 S CA 0.469 58.629 58.200 -0.067 0.000 0.950 185 S CB -0.481 62.756 63.200 0.060 0.000 0.784 185 S HN 0.809 nan 8.310 nan 0.000 0.504 186 W N 0.170 121.433 121.300 -0.062 0.000 2.741 186 W HA 0.509 5.174 4.660 0.009 0.000 0.317 186 W C 0.303 176.818 176.519 -0.007 0.000 1.029 186 W CA -0.933 56.377 57.345 -0.058 0.000 1.511 186 W CB -0.284 29.084 29.460 -0.154 0.000 1.025 186 W HN 0.103 nan 8.180 nan 0.000 0.554 187 I N 3.870 124.349 120.570 -0.152 0.000 2.662 187 I HA 0.054 4.229 4.170 0.009 0.000 0.285 187 I C -0.430 175.849 176.117 0.270 0.000 1.161 187 I CA 1.048 62.395 61.300 0.079 0.000 1.415 187 I CB 0.436 38.348 38.000 -0.147 0.000 1.385 187 I HN -0.180 nan 8.210 nan 0.000 0.552 188 K N 8.144 128.668 120.400 0.207 0.000 2.532 188 K HA 0.550 4.875 4.320 0.009 0.000 0.265 188 K C -2.644 173.827 176.600 -0.214 0.000 0.948 188 K CA -1.354 54.867 56.287 -0.110 0.000 0.842 188 K CB 1.940 34.403 32.500 -0.063 0.000 1.392 188 K HN 0.233 nan 8.250 nan 0.000 0.436 189 P HA 0.113 nan 4.420 nan 0.000 0.269 189 P C 0.253 177.493 177.300 -0.101 0.000 1.209 189 P CA 0.573 63.522 63.100 -0.252 0.000 0.776 189 P CB 0.952 32.478 31.700 -0.289 0.000 0.876 190 G N 1.093 109.881 108.800 -0.021 0.000 2.339 190 G HA2 -0.195 3.771 3.960 0.009 0.000 0.209 190 G HA3 -0.195 3.771 3.960 0.009 0.000 0.209 190 G C 0.182 175.097 174.900 0.025 0.000 1.015 190 G CA -0.208 44.892 45.100 -0.000 0.000 0.635 190 G HN 0.470 nan 8.290 nan 0.000 0.499 191 M N 2.707 122.334 119.600 0.045 0.000 2.242 191 M HA 0.447 4.933 4.480 0.009 0.000 0.344 191 M C 1.286 177.634 176.300 0.080 0.000 1.140 191 M CA 0.429 55.771 55.300 0.069 0.000 1.160 191 M CB 0.951 33.623 32.600 0.120 0.000 1.491 191 M HN 0.458 nan 8.290 nan 0.000 0.459 192 T N -0.531 114.067 114.554 0.073 0.000 2.882 192 T HA 0.228 4.584 4.350 0.009 0.000 0.287 192 T C 1.185 175.950 174.700 0.108 0.000 1.014 192 T CA -0.941 61.209 62.100 0.083 0.000 1.049 192 T CB 0.844 69.753 68.868 0.069 0.000 1.001 192 T HN 0.570 nan 8.240 nan 0.000 0.525 193 M N 0.936 120.612 119.600 0.127 0.000 2.213 193 M HA 0.057 4.543 4.480 0.009 0.000 0.263 193 M C 2.160 178.528 176.300 0.113 0.000 1.062 193 M CA 1.167 56.557 55.300 0.150 0.000 1.105 193 M CB -1.479 31.256 32.600 0.225 0.000 1.385 193 M HN 0.686 nan 8.290 nan 0.000 0.417 194 I N 0.049 120.674 120.570 0.093 0.000 2.252 194 I HA -0.280 3.896 4.170 0.009 0.000 0.245 194 I C 2.178 178.337 176.117 0.069 0.000 1.102 194 I CA 1.238 62.581 61.300 0.071 0.000 1.385 194 I CB -0.370 37.668 38.000 0.064 0.000 1.064 194 I HN 0.370 nan 8.210 nan 0.000 0.414 195 E N 0.927 121.164 120.200 0.063 0.000 2.110 195 E HA -0.207 4.149 4.350 0.009 0.000 0.193 195 E C 2.258 178.888 176.600 0.051 0.000 0.988 195 E CA 1.255 57.674 56.400 0.033 0.000 0.804 195 E CB -0.080 29.630 29.700 0.017 0.000 0.745 195 E HN 0.504 nan 8.360 nan 0.000 0.458 196 I N 0.639 121.292 120.570 0.137 0.000 2.163 196 I HA -0.305 3.870 4.170 0.009 0.000 0.240 196 I C 2.425 178.684 176.117 0.236 0.000 1.081 196 I CA 0.764 62.230 61.300 0.276 0.000 1.353 196 I CB -0.288 37.871 38.000 0.265 0.000 1.054 196 I HN 0.244 nan 8.210 nan 0.000 0.407 197 C N 0.652 120.037 119.300 0.142 0.000 2.425 197 C HA -0.123 4.342 4.460 0.009 0.000 0.277 197 C C 2.656 177.720 174.990 0.124 0.000 1.280 197 C CA 0.748 59.835 59.018 0.114 0.000 1.744 197 C CB -1.068 26.715 27.740 0.072 0.000 1.989 197 C HN 0.488 nan 8.230 nan 0.000 0.491 198 E N 0.599 120.860 120.200 0.101 0.000 2.106 198 E HA -0.210 4.145 4.350 0.009 0.000 0.192 198 E C 2.164 178.797 176.600 0.055 0.000 0.984 198 E CA 0.854 57.305 56.400 0.085 0.000 0.806 198 E CB -0.173 29.562 29.700 0.058 0.000 0.750 198 E HN 0.597 nan 8.360 nan 0.000 0.458 199 K N 1.084 121.494 120.400 0.017 0.000 2.097 199 K HA -0.095 4.230 4.320 0.009 0.000 0.205 199 K C 2.235 178.926 176.600 0.152 0.000 1.050 199 K CA 0.530 56.784 56.287 -0.055 0.000 0.938 199 K CB 0.013 32.231 32.500 -0.470 0.000 0.718 199 K HN 0.087 nan 8.250 nan 0.000 0.442 200 L N 1.062 122.433 121.223 0.246 0.000 2.005 200 L HA -0.163 4.182 4.340 0.009 0.000 0.207 200 L C 1.865 178.778 176.870 0.072 0.000 1.072 200 L CA 1.606 56.561 54.840 0.191 0.000 0.744 200 L CB -0.156 41.915 42.059 0.020 0.000 0.895 200 L HN 0.215 nan 8.230 nan 0.000 0.433 201 E N -0.129 120.119 120.200 0.079 0.000 2.153 201 E HA -0.235 4.121 4.350 0.009 0.000 0.194 201 E C 1.736 178.365 176.600 0.048 0.000 0.988 201 E CA 1.346 57.795 56.400 0.082 0.000 0.811 201 E CB -0.052 29.751 29.700 0.171 0.000 0.746 201 E HN 0.563 nan 8.360 nan 0.000 0.466 202 D N 0.156 120.589 120.400 0.056 0.000 2.117 202 D HA -0.156 4.489 4.640 0.009 0.000 0.197 202 D C 2.018 178.338 176.300 0.034 0.000 0.987 202 D CA 0.781 54.799 54.000 0.030 0.000 0.829 202 D CB -0.468 40.348 40.800 0.027 0.000 0.961 202 D HN 0.217 nan 8.370 nan 0.000 0.460 203 C N 0.207 119.558 119.300 0.084 0.000 2.446 203 C HA -0.068 4.397 4.460 0.009 0.000 0.277 203 C C 3.037 178.055 174.990 0.046 0.000 1.275 203 C CA 1.347 60.409 59.018 0.074 0.000 1.727 203 C CB -0.922 26.940 27.740 0.203 0.000 2.010 203 C HN 0.221 nan 8.230 nan 0.000 0.486 204 S N -0.172 115.559 115.700 0.052 0.000 2.368 204 S HA -0.134 4.341 4.470 0.009 0.000 0.225 204 S C 2.127 176.737 174.600 0.017 0.000 1.030 204 S CA 1.305 59.538 58.200 0.055 0.000 0.999 204 S CB -0.388 62.856 63.200 0.073 0.000 0.844 204 S HN 0.716 nan 8.310 nan 0.000 0.459 205 R N 0.590 121.083 120.500 -0.011 0.000 2.096 205 R HA -0.030 4.316 4.340 0.009 0.000 0.235 205 R C 2.442 178.719 176.300 -0.038 0.000 1.127 205 R CA 1.394 57.466 56.100 -0.046 0.000 0.968 205 R CB -0.219 30.039 30.300 -0.069 0.000 0.861 205 R HN 0.412 nan 8.270 nan 0.000 0.440 206 K N 0.468 120.853 120.400 -0.024 0.000 2.062 206 K HA -0.017 4.308 4.320 0.009 0.000 0.205 206 K C 2.108 178.696 176.600 -0.018 0.000 1.051 206 K CA 0.939 57.211 56.287 -0.026 0.000 0.941 206 K CB 0.009 32.492 32.500 -0.030 0.000 0.719 206 K HN 0.139 nan 8.250 nan 0.000 0.440 207 L N 0.285 121.504 121.223 -0.007 0.000 2.156 207 L HA -0.077 4.268 4.340 0.009 0.000 0.208 207 L C 2.216 179.085 176.870 -0.002 0.000 1.095 207 L CA 0.501 55.346 54.840 0.007 0.000 0.770 207 L CB -0.194 41.883 42.059 0.029 0.000 0.914 207 L HN 0.130 nan 8.230 nan 0.000 0.439 208 I N 0.223 120.781 120.570 -0.020 0.000 3.251 208 I HA -0.078 4.097 4.170 0.009 0.000 0.277 208 I C 1.124 177.198 176.117 -0.071 0.000 1.268 208 I CA 0.381 61.645 61.300 -0.060 0.000 1.449 208 I CB -0.265 37.687 38.000 -0.080 0.000 1.083 208 I HN 0.140 nan 8.210 nan 0.000 0.464 209 K N 2.332 122.703 120.400 -0.048 0.000 3.619 209 K HA -0.257 4.068 4.320 0.009 0.000 0.275 209 K C 0.148 176.710 176.600 -0.063 0.000 0.993 209 K CA 0.529 56.790 56.287 -0.043 0.000 0.787 209 K CB -1.217 31.268 32.500 -0.024 0.000 1.431 209 K HN 0.565 nan 8.250 nan 0.000 0.451 210 E N 1.343 121.498 120.200 -0.074 0.000 2.708 210 E HA -0.146 4.209 4.350 0.009 0.000 0.260 210 E C -0.326 176.233 176.600 -0.070 0.000 0.937 210 E CA 0.537 56.884 56.400 -0.088 0.000 0.953 210 E CB 0.304 29.947 29.700 -0.095 0.000 0.915 210 E HN 0.400 nan 8.360 nan 0.000 0.487 211 N N 3.893 122.555 118.700 -0.064 0.000 2.751 211 N HA 0.217 4.963 4.740 0.009 0.000 0.234 211 N C -0.158 175.338 175.510 -0.025 0.000 1.403 211 N CA 0.617 53.641 53.050 -0.043 0.000 0.747 211 N CB 0.684 39.152 38.487 -0.032 0.000 1.326 211 N HN 0.751 nan 8.380 nan 0.000 0.532 212 G N 1.530 110.307 108.800 -0.039 0.000 2.614 212 G HA2 -0.330 3.636 3.960 0.009 0.000 0.303 212 G HA3 -0.330 3.636 3.960 0.009 0.000 0.303 212 G C 0.659 175.584 174.900 0.042 0.000 1.270 212 G CA 0.499 45.579 45.100 -0.033 0.000 0.988 212 G HN 0.465 nan 8.290 nan 0.000 0.551 213 L N 0.979 122.241 121.223 0.065 0.000 2.591 213 L HA 0.176 4.521 4.340 0.009 0.000 0.228 213 L C 2.298 179.381 176.870 0.355 0.000 1.133 213 L CA 0.802 55.758 54.840 0.193 0.000 0.880 213 L CB -0.354 41.717 42.059 0.020 0.000 1.033 213 L HN 0.509 nan 8.230 nan 0.000 0.450 214 N N 0.064 118.881 118.700 0.196 0.000 2.415 214 N HA 0.173 4.918 4.740 0.009 0.000 0.176 214 N C 0.316 175.865 175.510 0.065 0.000 1.042 214 N CA 0.355 53.502 53.050 0.162 0.000 0.902 214 N CB 0.422 38.951 38.487 0.070 0.000 0.986 214 N HN 0.247 nan 8.380 nan 0.000 0.447 215 A N -0.252 122.538 122.820 -0.050 0.000 2.532 215 A HA 0.709 5.034 4.320 0.009 0.000 0.296 215 A C -0.395 176.979 177.584 -0.350 0.000 1.058 215 A CA -0.225 51.621 52.037 -0.318 0.000 0.729 215 A CB 0.915 19.809 19.000 -0.177 0.000 1.285 215 A HN 0.191 nan 8.150 nan 0.000 0.396 216 G N 0.012 108.448 108.800 -0.607 0.000 2.356 216 G HA2 0.503 4.469 3.960 0.009 0.000 0.281 216 G HA3 0.503 4.469 3.960 0.009 0.000 0.281 216 G C -1.529 173.304 174.900 -0.112 0.000 1.246 216 G CA -0.670 44.285 45.100 -0.242 0.000 0.889 216 G HN 1.058 nan 8.290 nan 0.000 0.486 217 L N 1.382 122.624 121.223 0.031 0.000 2.281 217 L HA 0.513 4.859 4.340 0.009 0.000 0.285 217 L C 1.710 178.777 176.870 0.327 0.000 1.074 217 L CA -0.159 54.756 54.840 0.125 0.000 0.817 217 L CB 1.390 43.466 42.059 0.028 0.000 1.168 217 L HN 0.787 nan 8.230 nan 0.000 0.434 218 A N 4.755 127.736 122.820 0.268 0.000 1.968 218 A HA 0.101 4.426 4.320 0.009 0.000 0.217 218 A C 0.488 178.318 177.584 0.410 0.000 1.169 218 A CA 1.108 53.336 52.037 0.318 0.000 0.638 218 A CB -0.127 19.021 19.000 0.248 0.000 0.812 218 A HN 0.726 nan 8.150 nan 0.000 0.446 219 F N -5.500 114.661 119.950 0.351 0.000 2.773 219 F HA 0.658 5.191 4.527 0.008 0.000 0.314 219 F C -3.528 172.376 175.800 0.174 0.000 1.160 219 F CA -3.084 55.035 58.000 0.197 0.000 0.920 219 F CB 0.134 39.146 39.000 0.020 0.000 1.323 219 F HN -0.312 nan 8.300 nan 0.000 0.457 220 P HA 0.148 nan 4.420 nan 0.000 0.269 220 P C -0.569 176.765 177.300 0.057 0.000 1.217 220 P CA -0.013 62.792 63.100 -0.491 0.000 0.783 220 P CB 0.519 31.557 31.700 -1.102 0.000 0.898 221 T N 1.996 116.578 114.554 0.047 0.000 2.743 221 T HA 0.317 4.673 4.350 0.009 0.000 0.290 221 T C 0.841 175.628 174.700 0.144 0.000 0.908 221 T CA -0.199 62.000 62.100 0.166 0.000 1.092 221 T CB -0.348 68.583 68.868 0.104 0.000 0.882 221 T HN 0.477 nan 8.240 nan 0.000 0.531 222 G N 1.122 110.078 108.800 0.259 0.000 2.432 222 G HA2 0.384 4.350 3.960 0.009 0.000 0.257 222 G HA3 0.384 4.350 3.960 0.009 0.000 0.257 222 G C 0.650 175.621 174.900 0.119 0.000 1.238 222 G CA -0.746 44.477 45.100 0.204 0.000 0.838 222 G HN 0.986 nan 8.290 nan 0.000 0.547 223 C N 0.169 119.546 119.300 0.129 0.000 3.359 223 C HA 0.494 4.960 4.460 0.009 0.000 0.279 223 C C 0.586 175.711 174.990 0.226 0.000 2.476 223 C CA -1.182 57.907 59.018 0.118 0.000 1.566 223 C CB -1.223 26.587 27.740 0.118 0.000 3.185 223 C HN 0.548 nan 8.230 nan 0.000 0.435 224 S N 1.860 117.683 115.700 0.205 0.000 2.563 224 S HA 0.337 4.812 4.470 0.009 0.000 0.294 224 S C -0.080 174.505 174.600 -0.024 0.000 1.279 224 S CA 0.485 58.763 58.200 0.129 0.000 1.069 224 S CB 0.270 63.504 63.200 0.057 0.000 0.828 224 S HN 0.641 nan 8.310 nan 0.000 0.497 225 L N 3.795 124.946 121.223 -0.119 0.000 2.329 225 L HA 0.442 4.788 4.340 0.009 0.000 0.279 225 L C 0.902 177.697 176.870 -0.124 0.000 1.014 225 L CA -0.877 53.887 54.840 -0.126 0.000 0.814 225 L CB 0.867 42.845 42.059 -0.135 0.000 1.257 225 L HN 0.661 nan 8.230 nan 0.000 0.424 226 N N 2.312 120.955 118.700 -0.095 0.000 1.518 226 N HA -0.344 4.402 4.740 0.009 0.000 0.146 226 N C 0.988 176.450 175.510 -0.080 0.000 0.621 226 N CA 2.152 55.178 53.050 -0.039 0.000 1.108 226 N CB -0.938 37.551 38.487 0.002 0.000 1.310 226 N HN 0.951 nan 8.380 nan 0.000 0.457 227 N N 1.765 120.392 118.700 -0.122 0.000 2.459 227 N HA -0.039 4.707 4.740 0.009 0.000 0.181 227 N C 0.169 175.587 175.510 -0.153 0.000 1.046 227 N CA 0.785 53.746 53.050 -0.149 0.000 0.904 227 N CB -0.524 37.870 38.487 -0.155 0.000 0.964 227 N HN 0.451 nan 8.380 nan 0.000 0.444 228 c N 1.226 119.731 118.600 -0.159 0.000 2.394 228 c HA 0.591 5.167 4.570 0.009 0.000 0.362 228 c C 1.740 175.746 174.090 -0.141 0.000 1.268 228 c CA -0.536 55.685 56.329 -0.179 0.000 1.828 228 c CB 0.052 42.446 42.510 -0.194 0.000 2.442 228 c HN 0.523 nan 8.230 nan 0.000 0.549 229 A N 2.849 125.567 122.820 -0.170 0.000 1.997 229 A HA 0.639 4.965 4.320 0.009 0.000 0.212 229 A C 0.923 178.464 177.584 -0.072 0.000 1.178 229 A CA 1.043 53.011 52.037 -0.117 0.000 0.698 229 A CB 0.048 18.902 19.000 -0.243 0.000 0.842 229 A HN 1.182 nan 8.150 nan 0.000 0.458 230 A N -3.155 119.546 122.820 -0.199 0.000 2.586 230 A HA 0.574 4.900 4.320 0.009 0.000 0.290 230 A C 0.063 177.551 177.584 -0.160 0.000 1.086 230 A CA 0.107 52.052 52.037 -0.154 0.000 0.665 230 A CB -0.231 18.577 19.000 -0.321 0.000 1.279 230 A HN 0.744 nan 8.150 nan 0.000 0.423 231 H N -2.340 116.591 119.070 -0.232 0.000 2.992 231 H HA -0.224 4.337 4.556 0.009 0.000 0.266 231 H C -0.637 174.405 175.328 -0.476 0.000 1.200 231 H CA 1.327 57.038 56.048 -0.561 0.000 1.135 231 H CB -1.552 27.938 29.762 -0.454 0.000 1.282 231 H HN 0.832 nan 8.280 nan 0.000 0.351 232 Y N 1.059 121.286 120.300 -0.122 0.000 2.352 232 Y HA 0.545 5.101 4.550 0.009 0.000 0.339 232 Y C -0.332 175.648 175.900 0.133 0.000 0.992 232 Y CA -0.264 57.833 58.100 -0.005 0.000 1.100 232 Y CB 2.116 40.561 38.460 -0.026 0.000 1.192 232 Y HN 0.133 nan 8.280 nan 0.000 0.458 233 T N 8.531 122.617 114.554 -0.780 0.000 2.956 233 T HA 0.441 4.796 4.350 0.009 0.000 0.312 233 T C -3.124 171.049 174.700 -0.877 0.000 1.151 233 T CA -1.905 59.751 62.100 -0.740 0.000 1.024 233 T CB 1.576 70.264 68.868 -0.300 0.000 1.140 233 T HN 0.537 nan 8.240 nan 0.000 0.473 234 P HA 0.262 nan 4.420 nan 0.000 0.271 234 P C -0.719 176.519 177.300 -0.102 0.000 1.218 234 P CA -0.378 62.584 63.100 -0.231 0.000 0.780 234 P CB 0.647 32.332 31.700 -0.025 0.000 0.901 235 N N 0.061 118.760 118.700 -0.002 0.000 2.476 235 N HA 0.386 5.131 4.740 0.009 0.000 0.276 235 N C -0.101 175.448 175.510 0.065 0.000 1.204 235 N CA -0.555 52.522 53.050 0.044 0.000 0.974 235 N CB 0.706 39.243 38.487 0.083 0.000 1.204 235 N HN 0.427 nan 8.380 nan 0.000 0.543 236 A N -0.533 122.338 122.820 0.085 0.000 2.531 236 A HA 0.411 4.737 4.320 0.009 0.000 0.236 236 A C 1.313 178.938 177.584 0.068 0.000 1.062 236 A CA 0.893 52.978 52.037 0.081 0.000 0.760 236 A CB -0.791 18.265 19.000 0.093 0.000 0.995 236 A HN 0.949 nan 8.150 nan 0.000 0.501 237 G N 1.141 109.979 108.800 0.062 0.000 2.217 237 G HA2 -0.225 3.741 3.960 0.009 0.000 0.246 237 G HA3 -0.225 3.741 3.960 0.009 0.000 0.246 237 G C 0.210 175.148 174.900 0.062 0.000 0.990 237 G CA 0.405 45.539 45.100 0.056 0.000 0.627 237 G HN 1.045 nan 8.290 nan 0.000 0.522 238 D N 1.686 122.132 120.400 0.076 0.000 2.434 238 D HA 0.335 4.980 4.640 0.009 0.000 0.252 238 D C 1.850 178.201 176.300 0.086 0.000 1.185 238 D CA 1.024 55.081 54.000 0.095 0.000 0.886 238 D CB 0.833 41.712 40.800 0.132 0.000 1.148 238 D HN 0.415 nan 8.370 nan 0.000 0.483 239 T N -0.247 114.351 114.554 0.075 0.000 3.122 239 T HA 0.050 4.406 4.350 0.009 0.000 0.250 239 T C 0.801 175.541 174.700 0.067 0.000 1.067 239 T CA -0.405 61.732 62.100 0.063 0.000 0.966 239 T CB -0.195 68.701 68.868 0.048 0.000 1.002 239 T HN 0.222 nan 8.240 nan 0.000 0.542 240 T N 2.857 117.461 114.554 0.084 0.000 2.905 240 T HA 0.304 4.659 4.350 0.009 0.000 0.299 240 T C -0.080 174.669 174.700 0.083 0.000 1.024 240 T CA -0.063 62.084 62.100 0.078 0.000 1.151 240 T CB 0.606 69.531 68.868 0.095 0.000 0.987 240 T HN 0.161 nan 8.240 nan 0.000 0.535 241 V N 4.773 124.726 119.914 0.066 0.000 2.495 241 V HA 0.344 4.470 4.120 0.009 0.000 0.298 241 V C 0.080 176.218 176.094 0.072 0.000 1.031 241 V CA -1.054 61.287 62.300 0.067 0.000 0.871 241 V CB 1.811 33.665 31.823 0.051 0.000 0.988 241 V HN 0.711 nan 8.190 nan 0.000 0.432 242 L N 5.416 126.691 121.223 0.088 0.000 2.455 242 L HA 0.278 4.623 4.340 0.009 0.000 0.272 242 L C 0.177 177.101 176.870 0.090 0.000 1.174 242 L CA 0.874 55.779 54.840 0.108 0.000 0.869 242 L CB 0.417 42.565 42.059 0.149 0.000 1.130 242 L HN 0.629 nan 8.230 nan 0.000 0.474 243 Q N 3.178 123.048 119.800 0.117 0.000 2.241 243 Q HA 0.077 4.423 4.340 0.009 0.000 0.262 243 Q C 0.234 176.348 176.000 0.191 0.000 1.014 243 Q CA -0.471 55.408 55.803 0.127 0.000 0.885 243 Q CB 0.911 29.724 28.738 0.125 0.000 1.311 243 Q HN 0.737 nan 8.270 nan 0.000 0.461 244 Y N 1.581 121.922 120.300 0.069 0.000 2.165 244 Y HA -0.204 4.352 4.550 0.009 0.000 0.286 244 Y C 0.876 176.937 175.900 0.268 0.000 1.155 244 Y CA 2.108 60.282 58.100 0.123 0.000 1.164 244 Y CB 0.404 38.896 38.460 0.053 0.000 0.978 244 Y HN 0.569 nan 8.280 nan 0.000 0.513 245 D N 0.333 120.808 120.400 0.126 0.000 2.328 245 D HA -0.003 4.642 4.640 0.009 0.000 0.226 245 D C -0.343 176.058 176.300 0.169 0.000 1.066 245 D CA 0.309 54.366 54.000 0.095 0.000 0.861 245 D CB -0.177 40.726 40.800 0.172 0.000 0.912 245 D HN 0.367 nan 8.370 nan 0.000 0.521 246 D N 0.700 121.176 120.400 0.126 0.000 2.341 246 D HA 0.191 4.836 4.640 0.009 0.000 0.245 246 D C 0.181 176.391 176.300 -0.151 0.000 1.106 246 D CA -0.140 53.882 54.000 0.037 0.000 0.905 246 D CB 1.777 42.623 40.800 0.076 0.000 1.202 246 D HN 0.049 nan 8.370 nan 0.000 0.426 247 I N 1.669 122.063 120.570 -0.293 0.000 2.420 247 I HA 0.218 4.394 4.170 0.009 0.000 0.282 247 I C -1.220 174.727 176.117 -0.283 0.000 1.019 247 I CA -0.541 60.478 61.300 -0.468 0.000 1.130 247 I CB 0.607 38.132 38.000 -0.792 0.000 1.262 247 I HN 0.276 nan 8.210 nan 0.000 0.454 248 C N 7.641 126.782 119.300 -0.265 0.000 2.281 248 C HA 0.553 5.019 4.460 0.009 0.000 0.325 248 C C -0.198 174.621 174.990 -0.285 0.000 1.282 248 C CA -0.603 58.292 59.018 -0.205 0.000 1.640 248 C CB 0.225 27.888 27.740 -0.128 0.000 2.288 248 C HN 0.716 nan 8.230 nan 0.000 0.507 249 K N 6.237 126.495 120.400 -0.237 0.000 2.263 249 K HA 0.476 4.802 4.320 0.009 0.000 0.282 249 K C -0.201 176.230 176.600 -0.281 0.000 1.089 249 K CA -0.098 56.004 56.287 -0.309 0.000 0.907 249 K CB 0.241 32.624 32.500 -0.194 0.000 1.148 249 K HN 0.569 nan 8.250 nan 0.000 0.470 250 I N 3.059 123.316 120.570 -0.523 0.000 2.291 250 I HA 0.107 4.283 4.170 0.009 0.000 0.292 250 I C -0.265 175.731 176.117 -0.201 0.000 1.064 250 I CA -0.205 60.839 61.300 -0.427 0.000 1.269 250 I CB 0.647 38.141 38.000 -0.843 0.000 1.418 250 I HN 0.519 nan 8.210 nan 0.000 0.485 251 D N 8.777 129.241 120.400 0.106 0.000 2.469 251 D HA 0.423 5.068 4.640 0.009 0.000 0.251 251 D C -1.026 175.605 176.300 0.552 0.000 1.173 251 D CA -0.233 53.938 54.000 0.284 0.000 0.882 251 D CB 0.895 41.830 40.800 0.225 0.000 1.129 251 D HN 0.218 nan 8.370 nan 0.000 0.549 252 F N 0.906 121.063 119.950 0.344 0.000 2.629 252 F HA 0.921 5.454 4.527 0.010 0.000 0.316 252 F C -0.298 175.404 175.800 -0.163 0.000 1.081 252 F CA -1.086 56.967 58.000 0.089 0.000 0.954 252 F CB 1.470 40.484 39.000 0.025 0.000 1.337 252 F HN 0.189 nan 8.300 nan 0.000 0.474 253 G N -0.167 108.070 108.800 -0.938 0.000 2.574 253 G HA2 0.650 4.616 3.960 0.009 0.000 0.299 253 G HA3 0.650 4.616 3.960 0.009 0.000 0.299 253 G C -1.603 173.174 174.900 -0.205 0.000 1.298 253 G CA -0.668 43.974 45.100 -0.764 0.000 0.952 253 G HN 1.043 nan 8.290 nan 0.000 0.477 254 T N -1.872 112.686 114.554 0.007 0.000 2.901 254 T HA 0.815 5.171 4.350 0.009 0.000 0.293 254 T C -0.676 174.095 174.700 0.119 0.000 1.084 254 T CA -0.839 61.307 62.100 0.077 0.000 1.008 254 T CB 2.032 70.959 68.868 0.098 0.000 1.170 254 T HN 1.416 nan 8.240 nan 0.000 0.509 255 H N -0.855 118.208 119.070 -0.012 0.000 3.064 255 H HA 0.712 5.273 4.556 0.009 0.000 0.352 255 H C -2.038 173.226 175.328 -0.107 0.000 1.260 255 H CA -1.325 54.679 56.048 -0.073 0.000 1.160 255 H CB 1.044 30.765 29.762 -0.067 0.000 1.879 255 H HN 0.623 nan 8.280 nan 0.000 0.544 256 I N 2.393 122.878 120.570 -0.141 0.000 2.447 256 I HA 0.240 4.416 4.170 0.009 0.000 0.287 256 I C 0.191 176.261 176.117 -0.078 0.000 1.023 256 I CA -0.423 60.775 61.300 -0.170 0.000 1.083 256 I CB 1.208 39.088 38.000 -0.199 0.000 1.245 256 I HN 1.011 nan 8.210 nan 0.000 0.434 257 S N 4.359 120.076 115.700 0.029 0.000 3.581 257 S HA -0.218 4.258 4.470 0.009 0.000 0.354 257 S C 1.304 175.699 174.600 -0.342 0.000 1.059 257 S CA 1.154 59.354 58.200 -0.001 0.000 1.060 257 S CB -1.250 61.922 63.200 -0.047 0.000 0.908 257 S HN 1.442 nan 8.310 nan 0.000 0.475 258 G N -0.103 108.371 108.800 -0.544 0.000 2.179 258 G HA2 -0.318 3.648 3.960 0.009 0.000 0.260 258 G HA3 -0.318 3.648 3.960 0.009 0.000 0.260 258 G C -0.114 174.378 174.900 -0.681 0.000 0.977 258 G CA 0.188 44.433 45.100 -1.426 0.000 0.641 258 G HN 0.551 nan 8.290 nan 0.000 0.533 259 R N 0.534 120.722 120.500 -0.520 0.000 2.248 259 R HA 0.500 4.845 4.340 0.009 0.000 0.337 259 R C 0.614 176.670 176.300 -0.407 0.000 1.106 259 R CA -0.578 55.024 56.100 -0.829 0.000 0.959 259 R CB -0.082 29.341 30.300 -1.461 0.000 1.075 259 R HN 0.433 nan 8.270 nan 0.000 0.480 260 I N 3.786 124.338 120.570 -0.030 0.000 2.428 260 I HA 0.211 4.387 4.170 0.009 0.000 0.289 260 I C 0.471 176.795 176.117 0.346 0.000 1.019 260 I CA -0.385 61.035 61.300 0.199 0.000 1.351 260 I CB 0.956 39.084 38.000 0.214 0.000 1.412 260 I HN 0.180 nan 8.210 nan 0.000 0.513 261 I N 5.244 125.962 120.570 0.248 0.000 2.328 261 I HA 0.214 4.390 4.170 0.009 0.000 0.287 261 I C -0.454 175.755 176.117 0.155 0.000 1.012 261 I CA -0.187 61.213 61.300 0.167 0.000 1.195 261 I CB 1.177 39.210 38.000 0.054 0.000 1.350 261 I HN 0.504 nan 8.210 nan 0.000 0.464 262 D N 6.342 126.860 120.400 0.197 0.000 2.427 262 D HA 0.326 4.972 4.640 0.009 0.000 0.226 262 D C -1.205 175.153 176.300 0.098 0.000 1.076 262 D CA 0.015 54.213 54.000 0.329 0.000 0.849 262 D CB 1.225 42.229 40.800 0.339 0.000 1.052 262 D HN 0.533 nan 8.370 nan 0.000 0.515 263 C N 3.594 122.893 119.300 -0.001 0.000 2.782 263 C HA 0.948 5.413 4.460 0.009 0.000 0.328 263 C C -1.270 173.804 174.990 0.141 0.000 1.145 263 C CA -0.084 58.870 59.018 -0.107 0.000 1.358 263 C CB 0.417 27.774 27.740 -0.637 0.000 1.841 263 C HN 0.747 nan 8.230 nan 0.000 0.477 264 A N 3.753 126.680 122.820 0.177 0.000 2.587 264 A HA 0.998 5.324 4.320 0.009 0.000 0.293 264 A C -1.256 176.298 177.584 -0.049 0.000 1.087 264 A CA -0.424 51.688 52.037 0.126 0.000 0.692 264 A CB 1.183 20.159 19.000 -0.040 0.000 1.291 264 A HN 1.724 nan 8.150 nan 0.000 0.407 265 F N -1.552 118.141 119.950 -0.429 0.000 2.685 265 F HA 0.875 5.407 4.527 0.009 0.000 0.315 265 F C -0.456 174.866 175.800 -0.797 0.000 1.126 265 F CA -0.872 56.590 58.000 -0.895 0.000 0.950 265 F CB 1.225 39.738 39.000 -0.813 0.000 1.360 265 F HN 0.385 nan 8.300 nan 0.000 0.469 266 T N 1.735 115.746 114.554 -0.904 0.000 2.823 266 T HA 0.643 4.999 4.350 0.009 0.000 0.279 266 T C -0.943 173.582 174.700 -0.291 0.000 0.998 266 T CA -0.595 61.127 62.100 -0.630 0.000 0.994 266 T CB 1.721 70.203 68.868 -0.643 0.000 0.960 266 T HN 0.579 nan 8.240 nan 0.000 0.448 267 V N 4.052 123.763 119.914 -0.338 0.000 2.435 267 V HA 0.776 4.901 4.120 0.009 0.000 0.290 267 V C 0.415 176.216 176.094 -0.488 0.000 1.030 267 V CA -0.551 61.554 62.300 -0.326 0.000 0.881 267 V CB 1.583 33.219 31.823 -0.312 0.000 0.983 267 V HN 1.167 nan 8.190 nan 0.000 0.445 268 T N 0.556 114.750 114.554 -0.601 0.000 2.843 268 T HA 0.680 5.035 4.350 0.009 0.000 0.302 268 T C -0.358 173.826 174.700 -0.860 0.000 1.232 268 T CA -0.393 61.339 62.100 -0.614 0.000 1.009 268 T CB 1.817 70.547 68.868 -0.230 0.000 1.254 268 T HN 0.161 nan 8.240 nan 0.000 0.504 269 F N -0.609 119.271 119.950 -0.117 0.000 2.819 269 F HA 0.456 4.989 4.527 0.010 0.000 0.325 269 F C 0.856 176.498 175.800 -0.263 0.000 1.041 269 F CA -0.747 57.171 58.000 -0.137 0.000 1.184 269 F CB 0.417 39.346 39.000 -0.120 0.000 1.019 269 F HN 0.467 nan 8.300 nan 0.000 0.590 270 N N 2.189 120.719 118.700 -0.284 0.000 2.422 270 N HA 0.233 4.979 4.740 0.009 0.000 0.266 270 N C -2.161 173.284 175.510 -0.107 0.000 1.007 270 N CA -2.079 50.806 53.050 -0.277 0.000 0.941 270 N CB 1.871 40.089 38.487 -0.448 0.000 1.115 270 N HN -0.158 nan 8.380 nan 0.000 0.492 271 P HA -0.130 nan 4.420 nan 0.000 0.223 271 P C 0.920 178.163 177.300 -0.094 0.000 1.144 271 P CA 1.211 64.294 63.100 -0.028 0.000 0.783 271 P CB 0.179 31.887 31.700 0.012 0.000 0.771 272 K N -1.339 118.926 120.400 -0.225 0.000 2.360 272 K HA -0.165 4.160 4.320 0.009 0.000 0.201 272 K C 0.812 177.199 176.600 -0.355 0.000 1.046 272 K CA 1.439 57.532 56.287 -0.323 0.000 0.940 272 K CB -0.792 31.427 32.500 -0.469 0.000 0.748 272 K HN 0.172 nan 8.250 nan 0.000 0.465 273 Y N 1.618 121.840 120.300 -0.131 0.000 2.457 273 Y HA 0.094 4.649 4.550 0.009 0.000 0.263 273 Y C 1.169 177.020 175.900 -0.080 0.000 1.164 273 Y CA -0.338 57.677 58.100 -0.141 0.000 1.274 273 Y CB 0.048 38.389 38.460 -0.200 0.000 1.097 273 Y HN 0.067 nan 8.280 nan 0.000 0.523 274 D N -0.054 120.382 120.400 0.060 0.000 2.133 274 D HA -0.182 4.463 4.640 0.009 0.000 0.192 274 D C 1.935 178.264 176.300 0.048 0.000 1.001 274 D CA 2.159 56.186 54.000 0.046 0.000 0.844 274 D CB -0.386 40.431 40.800 0.028 0.000 0.944 274 D HN 0.244 nan 8.370 nan 0.000 0.447 275 T N 0.787 115.377 114.554 0.059 0.000 2.867 275 T HA -0.092 4.263 4.350 0.009 0.000 0.268 275 T C 1.871 176.599 174.700 0.047 0.000 1.057 275 T CA 0.344 62.495 62.100 0.085 0.000 1.136 275 T CB -0.197 68.746 68.868 0.124 0.000 0.874 275 T HN 0.044 nan 8.240 nan 0.000 0.466 276 L N 0.822 122.076 121.223 0.051 0.000 2.056 276 L HA 0.068 4.413 4.340 0.009 0.000 0.207 276 L C 1.915 178.771 176.870 -0.023 0.000 1.078 276 L CA 1.530 56.381 54.840 0.018 0.000 0.749 276 L CB -0.736 41.358 42.059 0.058 0.000 0.901 276 L HN 0.094 nan 8.230 nan 0.000 0.433 277 L N -0.071 121.165 121.223 0.022 0.000 2.093 277 L HA -0.182 4.163 4.340 0.009 0.000 0.208 277 L C 2.587 179.440 176.870 -0.027 0.000 1.085 277 L CA 1.838 56.731 54.840 0.087 0.000 0.755 277 L CB -1.020 41.112 42.059 0.122 0.000 0.904 277 L HN 0.356 nan 8.230 nan 0.000 0.435 278 K N -0.531 119.810 120.400 -0.099 0.000 2.097 278 K HA -0.147 4.179 4.320 0.009 0.000 0.205 278 K C 2.109 178.442 176.600 -0.444 0.000 1.050 278 K CA 1.154 57.332 56.287 -0.182 0.000 0.938 278 K CB -0.067 32.411 32.500 -0.037 0.000 0.718 278 K HN 0.258 nan 8.250 nan 0.000 0.442 279 A N 0.613 123.017 122.820 -0.694 0.000 1.883 279 A HA -0.139 4.186 4.320 0.009 0.000 0.217 279 A C 2.210 179.464 177.584 -0.550 0.000 1.186 279 A CA 1.897 53.188 52.037 -1.242 0.000 0.624 279 A CB -0.732 17.800 19.000 -0.779 0.000 0.822 279 A HN 0.174 nan 8.150 nan 0.000 0.444 280 V N 0.002 119.767 119.914 -0.248 0.000 2.427 280 V HA -0.232 3.894 4.120 0.009 0.000 0.248 280 V C 2.396 178.448 176.094 -0.071 0.000 1.051 280 V CA 2.177 64.438 62.300 -0.065 0.000 1.048 280 V CB -0.689 31.186 31.823 0.087 0.000 0.666 280 V HN 0.517 nan 8.190 nan 0.000 0.456 281 K N -0.077 120.173 120.400 -0.250 0.000 2.026 281 K HA -0.224 4.102 4.320 0.009 0.000 0.208 281 K C 2.055 178.523 176.600 -0.219 0.000 1.048 281 K CA 1.775 57.787 56.287 -0.457 0.000 0.929 281 K CB -0.331 31.790 32.500 -0.631 0.000 0.713 281 K HN 0.378 nan 8.250 nan 0.000 0.439 282 D N 0.561 120.851 120.400 -0.183 0.000 2.117 282 D HA -0.100 4.545 4.640 0.009 0.000 0.197 282 D C 1.721 178.002 176.300 -0.031 0.000 0.987 282 D CA 1.289 55.250 54.000 -0.065 0.000 0.829 282 D CB 0.018 40.836 40.800 0.030 0.000 0.961 282 D HN 0.173 nan 8.370 nan 0.000 0.460 283 A N -0.513 122.273 122.820 -0.056 0.000 1.902 283 A HA -0.132 4.194 4.320 0.009 0.000 0.217 283 A C 2.384 179.964 177.584 -0.007 0.000 1.181 283 A CA 2.193 54.222 52.037 -0.013 0.000 0.623 283 A CB -0.918 18.071 19.000 -0.018 0.000 0.818 283 A HN 0.305 nan 8.150 nan 0.000 0.443 284 T N 0.644 115.189 114.554 -0.014 0.000 2.777 284 T HA -0.112 4.244 4.350 0.009 0.000 0.266 284 T C 1.818 176.530 174.700 0.019 0.000 1.040 284 T CA 1.377 63.484 62.100 0.011 0.000 1.141 284 T CB -0.370 68.523 68.868 0.042 0.000 0.868 284 T HN 0.466 nan 8.240 nan 0.000 0.444 285 N N 0.752 119.455 118.700 0.004 0.000 2.244 285 N HA -0.047 4.698 4.740 0.009 0.000 0.183 285 N C 1.980 177.487 175.510 -0.004 0.000 1.016 285 N CA 1.064 54.117 53.050 0.006 0.000 0.866 285 N CB -0.444 38.036 38.487 -0.012 0.000 0.980 285 N HN 0.347 nan 8.380 nan 0.000 0.430 286 T N -0.197 114.356 114.554 -0.001 0.000 2.777 286 T HA -0.044 4.312 4.350 0.009 0.000 0.266 286 T C 1.878 176.573 174.700 -0.008 0.000 1.040 286 T CA 1.317 63.417 62.100 0.000 0.000 1.141 286 T CB -0.498 68.379 68.868 0.014 0.000 0.868 286 T HN 0.354 nan 8.240 nan 0.000 0.444 287 G N 1.139 109.935 108.800 -0.006 0.000 2.408 287 G HA2 -0.104 3.861 3.960 0.009 0.000 0.217 287 G HA3 -0.104 3.861 3.960 0.009 0.000 0.217 287 G C 1.514 176.397 174.900 -0.030 0.000 1.150 287 G CA 0.357 45.447 45.100 -0.017 0.000 0.776 287 G HN 0.481 nan 8.290 nan 0.000 0.542 288 I N 0.135 120.694 120.570 -0.018 0.000 2.315 288 I HA -0.110 4.066 4.170 0.009 0.000 0.248 288 I C 2.748 178.837 176.117 -0.047 0.000 1.117 288 I CA 1.050 62.331 61.300 -0.031 0.000 1.404 288 I CB -0.106 37.885 38.000 -0.015 0.000 1.071 288 I HN 0.113 nan 8.210 nan 0.000 0.419 289 K N 0.016 120.393 120.400 -0.038 0.000 2.103 289 K HA -0.102 4.223 4.320 0.009 0.000 0.204 289 K C 2.148 178.729 176.600 -0.031 0.000 1.052 289 K CA 1.270 57.532 56.287 -0.041 0.000 0.945 289 K CB -0.196 32.285 32.500 -0.032 0.000 0.722 289 K HN 0.370 nan 8.250 nan 0.000 0.443 290 C N 1.159 120.442 119.300 -0.029 0.000 2.446 290 C HA 0.141 4.606 4.460 0.009 0.000 0.279 290 C C 1.473 176.442 174.990 -0.035 0.000 1.366 290 C CA -0.673 58.329 59.018 -0.027 0.000 1.763 290 C CB -0.879 26.844 27.740 -0.028 0.000 1.929 290 C HN 0.397 nan 8.230 nan 0.000 0.509 291 A N 0.416 123.205 122.820 -0.052 0.000 2.483 291 A HA 0.525 4.850 4.320 0.009 0.000 0.238 291 A C 0.559 178.147 177.584 0.007 0.000 1.070 291 A CA 1.029 53.020 52.037 -0.077 0.000 0.770 291 A CB -0.262 18.668 19.000 -0.116 0.000 1.008 291 A HN 0.857 nan 8.150 nan 0.000 0.497 292 G N -0.177 108.625 108.800 0.003 0.000 2.325 292 G HA2 0.428 4.393 3.960 0.009 0.000 0.297 292 G HA3 0.428 4.393 3.960 0.009 0.000 0.297 292 G C -0.817 174.031 174.900 -0.088 0.000 1.448 292 G CA -0.925 44.247 45.100 0.120 0.000 0.838 292 G HN 0.771 nan 8.290 nan 0.000 0.579 293 I N 1.370 121.737 120.570 -0.338 0.000 2.683 293 I HA 0.121 4.297 4.170 0.009 0.000 0.286 293 I C 0.518 176.514 176.117 -0.201 0.000 1.175 293 I CA 0.629 61.743 61.300 -0.311 0.000 1.429 293 I CB 0.502 38.198 38.000 -0.507 0.000 1.371 293 I HN 0.673 nan 8.210 nan 0.000 0.569 294 D N 2.387 122.716 120.400 -0.118 0.000 3.028 294 D HA -0.137 4.509 4.640 0.009 0.000 0.207 294 D C -0.199 176.061 176.300 -0.066 0.000 1.100 294 D CA 0.537 54.489 54.000 -0.080 0.000 0.995 294 D CB -1.128 39.621 40.800 -0.084 0.000 1.108 294 D HN 0.211 nan 8.370 nan 0.000 0.421 295 V N 1.464 121.332 119.914 -0.077 0.000 2.583 295 V HA 0.157 4.283 4.120 0.009 0.000 0.287 295 V C 1.226 177.281 176.094 -0.064 0.000 1.051 295 V CA -0.190 62.070 62.300 -0.067 0.000 1.010 295 V CB 1.401 33.180 31.823 -0.075 0.000 0.988 295 V HN -0.024 nan 8.190 nan 0.000 0.478 296 R N 4.122 124.593 120.500 -0.048 0.000 2.389 296 R HA 0.272 4.618 4.340 0.009 0.000 0.295 296 R C 0.970 177.240 176.300 -0.050 0.000 1.075 296 R CA -0.416 55.661 56.100 -0.038 0.000 1.005 296 R CB 0.658 30.943 30.300 -0.024 0.000 0.987 296 R HN 0.624 nan 8.270 nan 0.000 0.452 297 L N 2.048 123.244 121.223 -0.046 0.000 2.079 297 L HA -0.275 4.071 4.340 0.009 0.000 0.210 297 L C 2.642 179.492 176.870 -0.033 0.000 1.081 297 L CA 1.347 56.156 54.840 -0.053 0.000 0.752 297 L CB -0.586 41.460 42.059 -0.021 0.000 0.896 297 L HN 0.842 nan 8.230 nan 0.000 0.433 298 C N -1.818 117.470 119.300 -0.019 0.000 2.432 298 C HA -0.084 4.382 4.460 0.009 0.000 0.280 298 C C 2.122 177.103 174.990 -0.014 0.000 1.353 298 C CA 0.114 59.125 59.018 -0.011 0.000 1.766 298 C CB -0.909 26.827 27.740 -0.006 0.000 1.924 298 C HN 0.463 nan 8.230 nan 0.000 0.509 299 D N 1.426 121.813 120.400 -0.021 0.000 2.149 299 D HA -0.039 4.606 4.640 0.009 0.000 0.201 299 D C 2.410 178.697 176.300 -0.023 0.000 0.972 299 D CA 1.140 55.128 54.000 -0.020 0.000 0.835 299 D CB -0.269 40.517 40.800 -0.024 0.000 0.966 299 D HN 0.447 nan 8.370 nan 0.000 0.476 300 V N 0.922 120.814 119.914 -0.036 0.000 2.307 300 V HA -0.136 3.989 4.120 0.009 0.000 0.245 300 V C 2.548 178.630 176.094 -0.021 0.000 1.045 300 V CA 2.018 64.294 62.300 -0.040 0.000 1.024 300 V CB -1.021 30.758 31.823 -0.072 0.000 0.651 300 V HN 0.235 nan 8.190 nan 0.000 0.449 301 G N -0.841 107.950 108.800 -0.015 0.000 2.418 301 G HA2 -0.290 3.675 3.960 0.009 0.000 0.217 301 G HA3 -0.290 3.675 3.960 0.009 0.000 0.217 301 G C 1.541 176.444 174.900 0.006 0.000 1.158 301 G CA 0.958 46.059 45.100 0.000 0.000 0.771 301 G HN 0.560 nan 8.290 nan 0.000 0.545 302 E N 0.264 120.465 120.200 0.002 0.000 2.110 302 E HA -0.017 4.339 4.350 0.009 0.000 0.193 302 E C 2.787 179.392 176.600 0.009 0.000 0.988 302 E CA 0.870 57.274 56.400 0.006 0.000 0.804 302 E CB -0.181 29.520 29.700 0.002 0.000 0.745 302 E HN 0.361 nan 8.360 nan 0.000 0.458 303 A N 0.853 123.675 122.820 0.004 0.000 1.898 303 A HA -0.145 4.180 4.320 0.009 0.000 0.216 303 A C 2.121 179.715 177.584 0.016 0.000 1.181 303 A CA 1.099 53.140 52.037 0.007 0.000 0.620 303 A CB -0.541 18.458 19.000 -0.002 0.000 0.819 303 A HN 0.288 nan 8.150 nan 0.000 0.442 304 I N -0.560 120.018 120.570 0.014 0.000 2.226 304 I HA -0.318 3.857 4.170 0.009 0.000 0.245 304 I C 2.825 178.964 176.117 0.035 0.000 1.100 304 I CA 1.896 63.209 61.300 0.022 0.000 1.374 304 I CB -0.334 37.677 38.000 0.019 0.000 1.057 304 I HN 0.554 nan 8.210 nan 0.000 0.413 305 Q N 1.340 121.160 119.800 0.033 0.000 2.084 305 Q HA -0.259 4.087 4.340 0.009 0.000 0.202 305 Q C 2.055 178.085 176.000 0.049 0.000 0.978 305 Q CA 2.057 57.884 55.803 0.040 0.000 0.844 305 Q CB -0.061 28.696 28.738 0.032 0.000 0.898 305 Q HN 0.673 nan 8.270 nan 0.000 0.426 306 E N -0.684 119.540 120.200 0.041 0.000 2.153 306 E HA -0.149 4.206 4.350 0.009 0.000 0.194 306 E C 1.915 178.554 176.600 0.066 0.000 0.988 306 E CA 1.410 57.836 56.400 0.043 0.000 0.811 306 E CB -0.224 29.493 29.700 0.028 0.000 0.746 306 E HN 0.201 nan 8.360 nan 0.000 0.466 307 V N 1.089 121.050 119.914 0.078 0.000 2.323 307 V HA -0.235 3.890 4.120 0.009 0.000 0.244 307 V C 2.465 178.689 176.094 0.216 0.000 1.041 307 V CA 1.883 64.261 62.300 0.131 0.000 1.025 307 V CB -0.390 31.500 31.823 0.113 0.000 0.656 307 V HN 0.260 nan 8.190 nan 0.000 0.451 308 M N 0.594 120.277 119.600 0.139 0.000 2.080 308 M HA -0.212 4.273 4.480 0.009 0.000 0.260 308 M C 1.913 178.324 176.300 0.185 0.000 1.068 308 M CA 1.941 57.317 55.300 0.126 0.000 1.109 308 M CB -0.546 32.092 32.600 0.063 0.000 1.342 308 M HN 0.364 nan 8.290 nan 0.000 0.405 309 E N -0.809 119.472 120.200 0.136 0.000 2.478 309 E HA -0.067 4.288 4.350 0.009 0.000 0.198 309 E C 1.604 178.276 176.600 0.121 0.000 1.046 309 E CA 0.844 57.315 56.400 0.120 0.000 0.870 309 E CB -0.273 29.473 29.700 0.077 0.000 0.818 309 E HN 0.696 nan 8.360 nan 0.000 0.527 310 S N -0.213 115.569 115.700 0.137 0.000 2.603 310 S HA -0.039 4.437 4.470 0.009 0.000 0.220 310 S C 0.262 174.835 174.600 -0.044 0.000 0.967 310 S CA -0.101 58.115 58.200 0.027 0.000 0.920 310 S CB -0.147 63.034 63.200 -0.032 0.000 0.773 310 S HN 0.087 nan 8.310 nan 0.000 0.529 311 Y N 2.723 123.042 120.300 0.030 0.000 2.342 311 Y HA 0.498 5.053 4.550 0.009 0.000 0.334 311 Y C 0.340 176.271 175.900 0.052 0.000 1.067 311 Y CA -1.165 56.957 58.100 0.036 0.000 1.128 311 Y CB 1.168 39.650 38.460 0.037 0.000 1.200 311 Y HN 0.355 nan 8.280 nan 0.000 0.464 312 E N 1.980 122.288 120.200 0.181 0.000 2.266 312 E HA 0.728 5.083 4.350 0.009 0.000 0.268 312 E C -1.508 175.193 176.600 0.169 0.000 0.879 312 E CA -1.241 55.251 56.400 0.153 0.000 0.762 312 E CB 2.372 32.124 29.700 0.087 0.000 1.199 312 E HN 0.357 nan 8.360 nan 0.000 0.422 313 V N -1.189 118.840 119.914 0.191 0.000 3.040 313 V HA 0.628 4.754 4.120 0.009 0.000 0.312 313 V C -0.789 175.427 176.094 0.203 0.000 1.115 313 V CA -0.928 61.481 62.300 0.183 0.000 0.998 313 V CB 1.907 33.838 31.823 0.180 0.000 1.042 313 V HN 0.919 nan 8.190 nan 0.000 0.433 314 E N 1.970 122.259 120.200 0.148 0.000 2.218 314 E HA 0.676 5.032 4.350 0.009 0.000 0.263 314 E C -1.731 174.937 176.600 0.113 0.000 0.879 314 E CA -0.738 55.740 56.400 0.131 0.000 0.762 314 E CB 1.925 31.663 29.700 0.063 0.000 1.166 314 E HN 0.814 nan 8.360 nan 0.000 0.415 315 I N 3.998 124.679 120.570 0.185 0.000 2.468 315 I HA 0.181 4.357 4.170 0.009 0.000 0.285 315 I C -0.742 175.451 176.117 0.128 0.000 1.039 315 I CA -0.684 60.672 61.300 0.094 0.000 1.074 315 I CB 1.807 39.861 38.000 0.091 0.000 1.228 315 I HN 0.587 nan 8.210 nan 0.000 0.436 316 D N 5.405 125.826 120.400 0.034 0.000 2.689 316 D HA -0.190 4.456 4.640 0.009 0.000 0.237 316 D C 1.136 177.473 176.300 0.062 0.000 1.148 316 D CA 1.630 55.662 54.000 0.052 0.000 0.656 316 D CB -0.791 40.064 40.800 0.091 0.000 1.050 316 D HN 1.186 nan 8.370 nan 0.000 0.426 317 G N -0.309 108.515 108.800 0.040 0.000 2.234 317 G HA2 -0.372 3.593 3.960 0.009 0.000 0.260 317 G HA3 -0.372 3.593 3.960 0.009 0.000 0.260 317 G C 0.356 175.256 174.900 -0.001 0.000 0.987 317 G CA 0.874 45.986 45.100 0.021 0.000 0.625 317 G HN 0.640 nan 8.290 nan 0.000 0.532 318 K N 1.280 121.684 120.400 0.006 0.000 2.207 318 K HA 0.627 4.952 4.320 0.009 0.000 0.255 318 K C 0.428 176.913 176.600 -0.192 0.000 0.941 318 K CA 0.062 56.269 56.287 -0.132 0.000 0.825 318 K CB 1.128 33.499 32.500 -0.214 0.000 1.119 318 K HN 0.261 nan 8.250 nan 0.000 0.430 319 T N 0.028 114.410 114.554 -0.287 0.000 2.902 319 T HA 0.492 4.848 4.350 0.009 0.000 0.283 319 T C -0.824 173.671 174.700 -0.342 0.000 1.009 319 T CA -0.503 61.499 62.100 -0.162 0.000 1.051 319 T CB 0.536 69.365 68.868 -0.064 0.000 0.999 319 T HN 0.432 nan 8.240 nan 0.000 0.474 320 Y N -0.325 120.012 120.300 0.063 0.000 2.534 320 Y HA 0.459 5.015 4.550 0.009 0.000 0.345 320 Y C -0.046 175.896 175.900 0.070 0.000 1.031 320 Y CA -1.209 56.931 58.100 0.067 0.000 1.022 320 Y CB 2.267 40.778 38.460 0.086 0.000 1.292 320 Y HN 0.734 nan 8.280 nan 0.000 0.459 321 Q N 2.325 122.262 119.800 0.228 0.000 2.331 321 Q HA 0.495 4.841 4.340 0.009 0.000 0.257 321 Q C -1.096 175.003 176.000 0.165 0.000 0.957 321 Q CA -0.627 55.273 55.803 0.161 0.000 0.923 321 Q CB 1.129 29.933 28.738 0.110 0.000 1.212 321 Q HN 0.675 nan 8.270 nan 0.000 0.443 322 V N 4.597 124.607 119.914 0.161 0.000 2.694 322 V HA -0.035 4.090 4.120 0.009 0.000 0.306 322 V C 0.239 176.390 176.094 0.096 0.000 1.054 322 V CA 0.681 63.052 62.300 0.119 0.000 1.161 322 V CB 0.543 32.431 31.823 0.108 0.000 0.916 322 V HN 0.698 nan 8.190 nan 0.000 0.490 323 K N 6.395 126.837 120.400 0.070 0.000 2.397 323 K HA 0.512 4.838 4.320 0.009 0.000 0.253 323 K C -2.865 173.764 176.600 0.048 0.000 0.932 323 K CA -2.094 54.228 56.287 0.058 0.000 0.795 323 K CB 2.344 34.876 32.500 0.053 0.000 1.159 323 K HN 0.347 nan 8.250 nan 0.000 0.424 324 P HA 0.116 nan 4.420 nan 0.000 0.275 324 P C -0.622 176.702 177.300 0.040 0.000 1.228 324 P CA -0.148 62.986 63.100 0.056 0.000 0.786 324 P CB 0.532 32.264 31.700 0.053 0.000 0.927 325 I N 4.055 124.654 120.570 0.048 0.000 2.329 325 I HA 0.090 4.266 4.170 0.009 0.000 0.295 325 I C 2.047 178.148 176.117 -0.026 0.000 1.109 325 I CA -0.170 61.118 61.300 -0.019 0.000 1.297 325 I CB 0.298 38.240 38.000 -0.097 0.000 1.433 325 I HN 0.446 nan 8.210 nan 0.000 0.509 326 R N 5.240 125.728 120.500 -0.021 0.000 2.159 326 R HA -0.180 4.165 4.340 0.009 0.000 0.237 326 R C 0.772 177.051 176.300 -0.035 0.000 1.131 326 R CA 1.657 57.747 56.100 -0.017 0.000 0.982 326 R CB -0.420 29.873 30.300 -0.011 0.000 0.868 326 R HN 0.678 nan 8.270 nan 0.000 0.453 327 N N 1.021 119.680 118.700 -0.068 0.000 2.279 327 N HA 0.119 4.864 4.740 0.009 0.000 0.226 327 N C -0.431 175.003 175.510 -0.126 0.000 1.126 327 N CA -0.068 52.933 53.050 -0.082 0.000 0.846 327 N CB 0.334 38.773 38.487 -0.080 0.000 1.050 327 N HN 0.229 nan 8.380 nan 0.000 0.502 328 L N 0.458 121.600 121.223 -0.136 0.000 2.365 328 L HA 0.484 4.830 4.340 0.009 0.000 0.273 328 L C -0.833 176.030 176.870 -0.012 0.000 1.000 328 L CA -0.777 53.952 54.840 -0.185 0.000 0.819 328 L CB 1.746 43.511 42.059 -0.490 0.000 1.284 328 L HN 0.020 nan 8.230 nan 0.000 0.418 329 N N 0.231 118.957 118.700 0.042 0.000 2.647 329 N HA 0.639 5.385 4.740 0.009 0.000 0.266 329 N C -0.348 175.270 175.510 0.179 0.000 1.373 329 N CA -0.678 52.433 53.050 0.101 0.000 0.807 329 N CB 1.295 39.812 38.487 0.049 0.000 1.513 329 N HN 0.591 nan 8.380 nan 0.000 0.505 330 G N -1.451 107.434 108.800 0.142 0.000 2.543 330 G HA2 0.594 4.559 3.960 0.009 0.000 0.290 330 G HA3 0.594 4.559 3.960 0.009 0.000 0.290 330 G C -0.953 174.036 174.900 0.147 0.000 1.310 330 G CA 0.085 45.246 45.100 0.101 0.000 1.025 330 G HN 0.929 nan 8.290 nan 0.000 0.502 331 H N -3.241 115.909 119.070 0.134 0.000 2.987 331 H HA 0.565 5.127 4.556 0.010 0.000 0.316 331 H C -0.329 175.052 175.328 0.088 0.000 1.380 331 H CA -0.498 55.613 56.048 0.104 0.000 1.160 331 H CB 0.424 30.171 29.762 -0.025 0.000 1.865 331 H HN 0.679 nan 8.280 nan 0.000 0.521 332 S N 0.859 116.560 115.700 0.003 0.000 2.617 332 S HA 0.594 5.070 4.470 0.009 0.000 0.269 332 S C -0.089 174.474 174.600 -0.061 0.000 1.292 332 S CA -0.684 57.248 58.200 -0.447 0.000 1.010 332 S CB 0.448 63.329 63.200 -0.531 0.000 0.944 332 S HN 0.549 nan 8.310 nan 0.000 0.536 333 I N 0.986 121.486 120.570 -0.118 0.000 2.608 333 I HA 0.646 4.822 4.170 0.009 0.000 0.295 333 I C 0.567 176.693 176.117 0.015 0.000 1.049 333 I CA -0.715 60.612 61.300 0.045 0.000 1.063 333 I CB 2.276 40.347 38.000 0.119 0.000 1.248 333 I HN 0.898 nan 8.210 nan 0.000 0.424 334 G N 3.043 111.847 108.800 0.007 0.000 2.714 334 G HA2 0.380 4.346 3.960 0.009 0.000 0.292 334 G HA3 0.380 4.346 3.960 0.009 0.000 0.292 334 G C -1.327 173.580 174.900 0.011 0.000 1.308 334 G CA -0.564 44.535 45.100 -0.003 0.000 0.964 334 G HN 0.557 nan 8.290 nan 0.000 0.484 335 Q N -0.305 119.512 119.800 0.030 0.000 2.255 335 Q HA 0.108 4.453 4.340 0.009 0.000 0.280 335 Q C -0.423 175.640 176.000 0.105 0.000 1.068 335 Q CA 0.281 56.070 55.803 -0.024 0.000 0.911 335 Q CB -0.152 28.605 28.738 0.032 0.000 1.157 335 Q HN 0.596 nan 8.270 nan 0.000 0.380 336 Y N 0.779 121.092 120.300 0.020 0.000 4.753 336 Y HA -0.325 4.231 4.550 0.010 0.000 0.232 336 Y C 0.028 175.964 175.900 0.061 0.000 1.029 336 Y CA 1.405 59.525 58.100 0.034 0.000 1.996 336 Y CB -1.214 37.310 38.460 0.106 0.000 1.602 336 Y HN 0.648 nan 8.280 nan 0.000 0.621 337 R N 0.657 121.180 120.500 0.038 0.000 2.472 337 R HA 0.404 4.750 4.340 0.009 0.000 0.294 337 R C 0.907 177.146 176.300 -0.102 0.000 1.243 337 R CA -0.470 55.539 56.100 -0.152 0.000 1.023 337 R CB 0.220 30.169 30.300 -0.585 0.000 1.157 337 R HN 0.190 nan 8.270 nan 0.000 0.530 338 I N 2.259 122.760 120.570 -0.115 0.000 2.264 338 I HA -0.202 3.974 4.170 0.009 0.000 0.248 338 I C 0.036 176.104 176.117 -0.082 0.000 1.111 338 I CA 1.781 63.000 61.300 -0.136 0.000 1.382 338 I CB -0.012 37.753 38.000 -0.392 0.000 1.060 338 I HN 0.597 nan 8.210 nan 0.000 0.418 339 H N -0.453 118.494 119.070 -0.205 0.000 2.632 339 H HA 0.479 5.040 4.556 0.009 0.000 0.258 339 H C 1.168 176.413 175.328 -0.138 0.000 1.278 339 H CA -0.059 55.870 56.048 -0.199 0.000 1.352 339 H CB 0.944 30.564 29.762 -0.236 0.000 1.418 339 H HN 0.230 nan 8.280 nan 0.000 0.513 340 A N 2.198 125.022 122.820 0.008 0.000 2.067 340 A HA 0.051 4.377 4.320 0.009 0.000 0.219 340 A C 2.041 179.589 177.584 -0.059 0.000 1.158 340 A CA 1.550 53.532 52.037 -0.092 0.000 0.661 340 A CB -0.008 18.937 19.000 -0.092 0.000 0.801 340 A HN 0.873 nan 8.150 nan 0.000 0.452 341 G N -2.010 106.786 108.800 -0.005 0.000 3.110 341 G HA2 -0.044 3.921 3.960 0.009 0.000 0.205 341 G HA3 -0.044 3.921 3.960 0.009 0.000 0.205 341 G C 0.220 175.139 174.900 0.033 0.000 1.019 341 G CA -0.015 45.092 45.100 0.011 0.000 0.826 341 G HN 0.404 nan 8.290 nan 0.000 0.481 342 K N 0.908 121.335 120.400 0.046 0.000 2.118 342 K HA 0.688 5.014 4.320 0.009 0.000 0.254 342 K C -0.877 175.803 176.600 0.134 0.000 0.961 342 K CA -0.271 56.076 56.287 0.100 0.000 0.876 342 K CB 1.777 34.374 32.500 0.161 0.000 1.077 342 K HN 0.061 nan 8.250 nan 0.000 0.440 343 T N 0.891 115.523 114.554 0.129 0.000 2.863 343 T HA 0.314 4.669 4.350 0.009 0.000 0.285 343 T C -0.899 173.869 174.700 0.113 0.000 1.009 343 T CA -0.665 61.501 62.100 0.110 0.000 0.989 343 T CB 1.499 70.397 68.868 0.050 0.000 1.004 343 T HN 0.158 nan 8.240 nan 0.000 0.455 344 V N 6.251 126.228 119.914 0.105 0.000 2.293 344 V HA 0.351 4.477 4.120 0.009 0.000 0.275 344 V C -1.972 174.146 176.094 0.040 0.000 1.021 344 V CA -1.893 60.436 62.300 0.049 0.000 0.815 344 V CB 0.881 32.719 31.823 0.025 0.000 1.025 344 V HN 0.694 nan 8.190 nan 0.000 0.448 345 P HA 0.262 nan 4.420 nan 0.000 0.272 345 P C 0.409 177.726 177.300 0.028 0.000 1.240 345 P CA -0.078 63.038 63.100 0.026 0.000 0.791 345 P CB 1.358 33.067 31.700 0.015 0.000 0.978 346 I N -1.472 119.120 120.570 0.037 0.000 3.936 346 I HA 0.375 4.550 4.170 0.009 0.000 0.330 346 I C 0.409 176.546 176.117 0.033 0.000 1.509 346 I CA -0.470 60.855 61.300 0.042 0.000 1.126 346 I CB -0.259 37.785 38.000 0.074 0.000 1.115 346 I HN 0.143 nan 8.210 nan 0.000 0.424 347 I N -1.020 119.564 120.570 0.023 0.000 3.191 347 I HA 0.543 4.718 4.170 0.009 0.000 0.313 347 I C -0.547 175.578 176.117 0.012 0.000 1.193 347 I CA -1.121 60.190 61.300 0.019 0.000 0.968 347 I CB 1.967 39.977 38.000 0.016 0.000 1.262 347 I HN 0.036 nan 8.210 nan 0.000 0.456 348 K N 1.024 121.431 120.400 0.011 0.000 2.120 348 K HA 0.627 4.952 4.320 0.009 0.000 0.245 348 K C 0.684 177.287 176.600 0.005 0.000 1.024 348 K CA 0.055 56.347 56.287 0.007 0.000 0.906 348 K CB 0.620 33.124 32.500 0.007 0.000 1.051 348 K HN 1.305 nan 8.250 nan 0.000 0.491 349 G N -0.510 108.292 108.800 0.003 0.000 2.157 349 G HA2 -0.203 3.763 3.960 0.009 0.000 0.239 349 G HA3 -0.203 3.763 3.960 0.009 0.000 0.239 349 G C 0.441 175.342 174.900 0.002 0.000 0.982 349 G CA -0.105 44.996 45.100 0.002 0.000 0.650 349 G HN 0.987 nan 8.290 nan 0.000 0.527 350 G N -0.484 108.317 108.800 0.003 0.000 2.489 350 G HA2 0.533 4.499 3.960 0.009 0.000 0.271 350 G HA3 0.533 4.499 3.960 0.009 0.000 0.271 350 G C 0.025 174.927 174.900 0.004 0.000 1.427 350 G CA -0.124 44.979 45.100 0.004 0.000 1.057 350 G HN 0.480 nan 8.290 nan 0.000 0.532 351 E N -0.793 119.412 120.200 0.007 0.000 2.313 351 E HA 0.430 4.785 4.350 0.009 0.000 0.272 351 E C 0.603 177.206 176.600 0.005 0.000 1.038 351 E CA -0.296 56.109 56.400 0.009 0.000 0.863 351 E CB 1.640 31.349 29.700 0.015 0.000 1.060 351 E HN 0.396 nan 8.360 nan 0.000 0.402 352 A N 2.693 125.516 122.820 0.004 0.000 2.276 352 A HA 0.035 4.360 4.320 0.009 0.000 0.212 352 A C 0.608 178.194 177.584 0.003 0.000 1.230 352 A CA -0.072 51.965 52.037 0.000 0.000 0.844 352 A CB -0.343 18.657 19.000 -0.000 0.000 0.860 352 A HN 0.530 nan 8.150 nan 0.000 0.486 353 T N 1.304 115.864 114.554 0.011 0.000 2.937 353 T HA 0.172 4.528 4.350 0.009 0.000 0.316 353 T C 0.498 175.205 174.700 0.012 0.000 1.079 353 T CA 0.467 62.578 62.100 0.019 0.000 1.131 353 T CB 0.404 69.293 68.868 0.036 0.000 1.000 353 T HN 0.483 nan 8.240 nan 0.000 0.549 354 R N 1.421 121.930 120.500 0.015 0.000 2.720 354 R HA 0.499 4.845 4.340 0.009 0.000 0.272 354 R C 0.131 176.446 176.300 0.025 0.000 0.991 354 R CA -0.828 55.272 56.100 0.001 0.000 1.010 354 R CB 1.159 31.453 30.300 -0.009 0.000 1.141 354 R HN 0.553 nan 8.270 nan 0.000 0.494 355 M N 1.612 121.206 119.600 -0.010 0.000 2.235 355 M HA 0.177 4.663 4.480 0.009 0.000 0.351 355 M C -0.166 176.164 176.300 0.050 0.000 1.178 355 M CA 0.569 55.892 55.300 0.038 0.000 1.143 355 M CB 0.955 33.480 32.600 -0.125 0.000 1.530 355 M HN 0.375 nan 8.290 nan 0.000 0.461 356 E N 0.729 121.000 120.200 0.119 0.000 2.263 356 E HA 0.251 4.607 4.350 0.009 0.000 0.264 356 E C -1.101 175.538 176.600 0.065 0.000 0.923 356 E CA -0.864 55.573 56.400 0.062 0.000 0.802 356 E CB 1.849 31.589 29.700 0.066 0.000 1.228 356 E HN 0.556 nan 8.360 nan 0.000 0.417 357 E N 0.197 120.411 120.200 0.022 0.000 2.414 357 E HA 0.102 4.458 4.350 0.009 0.000 0.263 357 E C 0.537 177.201 176.600 0.106 0.000 1.000 357 E CA 1.007 57.429 56.400 0.037 0.000 0.914 357 E CB 0.193 29.901 29.700 0.013 0.000 0.948 357 E HN 0.720 nan 8.360 nan 0.000 0.444 358 G N 3.544 112.440 108.800 0.160 0.000 2.217 358 G HA2 -0.281 3.684 3.960 0.009 0.000 0.246 358 G HA3 -0.281 3.684 3.960 0.009 0.000 0.246 358 G C 0.047 175.081 174.900 0.224 0.000 0.990 358 G CA 0.299 45.553 45.100 0.255 0.000 0.627 358 G HN 0.614 nan 8.290 nan 0.000 0.522 359 E N -0.247 120.043 120.200 0.149 0.000 2.374 359 E HA 0.515 4.871 4.350 0.009 0.000 0.260 359 E C -0.256 176.372 176.600 0.047 0.000 1.101 359 E CA -0.236 56.208 56.400 0.073 0.000 0.907 359 E CB 1.909 31.654 29.700 0.075 0.000 1.014 359 E HN 0.138 nan 8.360 nan 0.000 0.427 360 V N 2.371 122.222 119.914 -0.107 0.000 2.540 360 V HA 0.343 4.469 4.120 0.009 0.000 0.302 360 V C -1.245 174.689 176.094 -0.266 0.000 1.035 360 V CA -0.679 61.543 62.300 -0.130 0.000 0.873 360 V CB 0.860 32.589 31.823 -0.157 0.000 0.992 360 V HN 0.541 nan 8.190 nan 0.000 0.428 361 Y N 1.598 121.846 120.300 -0.087 0.000 2.536 361 Y HA 0.756 5.311 4.550 0.008 0.000 0.347 361 Y C 0.274 176.083 175.900 -0.152 0.000 1.000 361 Y CA -0.793 57.245 58.100 -0.103 0.000 1.051 361 Y CB 2.248 40.658 38.460 -0.083 0.000 1.259 361 Y HN 0.671 nan 8.280 nan 0.000 0.468 362 A N 3.714 126.463 122.820 -0.120 0.000 2.256 362 A HA 0.655 4.981 4.320 0.009 0.000 0.317 362 A C -1.188 176.316 177.584 -0.133 0.000 1.318 362 A CA -0.507 51.402 52.037 -0.212 0.000 0.894 362 A CB -0.077 18.579 19.000 -0.574 0.000 1.165 362 A HN 0.527 nan 8.150 nan 0.000 0.525 363 I N 3.555 124.110 120.570 -0.025 0.000 2.306 363 I HA 0.284 4.460 4.170 0.009 0.000 0.288 363 I C 0.182 176.299 176.117 -0.001 0.000 1.036 363 I CA 0.037 61.334 61.300 -0.006 0.000 1.221 363 I CB 0.449 38.453 38.000 0.008 0.000 1.385 363 I HN 0.861 nan 8.210 nan 0.000 0.472 364 E N 4.387 124.583 120.200 -0.006 0.000 2.293 364 E HA 0.729 5.084 4.350 0.009 0.000 0.270 364 E C -0.941 175.628 176.600 -0.052 0.000 0.879 364 E CA -0.823 55.543 56.400 -0.056 0.000 0.756 364 E CB 2.529 32.198 29.700 -0.051 0.000 1.208 364 E HN 0.448 nan 8.360 nan 0.000 0.428 365 T N -0.408 114.044 114.554 -0.170 0.000 2.906 365 T HA 0.695 5.050 4.350 0.009 0.000 0.295 365 T C -1.049 173.475 174.700 -0.293 0.000 1.061 365 T CA -0.732 61.321 62.100 -0.078 0.000 1.000 365 T CB 0.776 69.636 68.868 -0.013 0.000 1.103 365 T HN 0.359 nan 8.240 nan 0.000 0.486 366 F N 0.282 120.215 119.950 -0.029 0.000 2.529 366 F HA 0.719 5.251 4.527 0.009 0.000 0.320 366 F C 0.686 176.458 175.800 -0.047 0.000 1.118 366 F CA -0.619 57.347 58.000 -0.056 0.000 0.915 366 F CB 2.577 41.529 39.000 -0.079 0.000 1.161 366 F HN 1.065 nan 8.300 nan 0.000 0.445 367 G N 0.562 109.423 108.800 0.102 0.000 2.420 367 G HA2 0.569 4.535 3.960 0.009 0.000 0.331 367 G HA3 0.569 4.535 3.960 0.009 0.000 0.331 367 G C -1.442 173.480 174.900 0.037 0.000 1.168 367 G CA -0.711 44.420 45.100 0.051 0.000 0.936 367 G HN 0.633 nan 8.290 nan 0.000 0.479 368 S N -0.910 114.801 115.700 0.019 0.000 2.564 368 S HA 0.584 5.059 4.470 0.009 0.000 0.274 368 S C 0.875 175.452 174.600 -0.039 0.000 1.124 368 S CA 0.134 58.325 58.200 -0.014 0.000 0.869 368 S CB 1.691 64.877 63.200 -0.023 0.000 1.105 368 S HN 1.063 nan 8.310 nan 0.000 0.472 369 T N 0.691 115.173 114.554 -0.120 0.000 3.086 369 T HA 0.378 4.733 4.350 0.009 0.000 0.250 369 T C 1.055 175.674 174.700 -0.135 0.000 1.074 369 T CA 0.382 62.321 62.100 -0.269 0.000 0.988 369 T CB -0.000 68.390 68.868 -0.797 0.000 0.988 369 T HN 0.633 nan 8.240 nan 0.000 0.530 370 G N 1.391 110.143 108.800 -0.080 0.000 3.137 370 G HA2 0.303 4.269 3.960 0.009 0.000 0.163 370 G HA3 0.303 4.269 3.960 0.009 0.000 0.163 370 G C 0.863 175.769 174.900 0.010 0.000 1.602 370 G CA -0.534 44.547 45.100 -0.033 0.000 1.067 370 G HN 0.112 nan 8.290 nan 0.000 0.568 371 K N 0.185 120.585 120.400 -0.001 0.000 2.365 371 K HA 0.108 4.434 4.320 0.009 0.000 0.197 371 K C 1.483 178.085 176.600 0.003 0.000 1.042 371 K CA 0.808 57.099 56.287 0.006 0.000 0.987 371 K CB 0.279 32.779 32.500 -0.000 0.000 0.779 371 K HN 0.892 nan 8.250 nan 0.000 0.484 372 G N 1.600 110.395 108.800 -0.008 0.000 2.149 372 G HA2 -0.229 3.736 3.960 0.009 0.000 0.235 372 G HA3 -0.229 3.736 3.960 0.009 0.000 0.235 372 G C -0.016 174.868 174.900 -0.028 0.000 1.018 372 G CA 0.397 45.491 45.100 -0.011 0.000 0.728 372 G HN 0.270 nan 8.290 nan 0.000 0.508 373 V N -3.179 116.714 119.914 -0.036 0.000 2.932 373 V HA 0.901 5.026 4.120 0.009 0.000 0.307 373 V C 0.129 176.194 176.094 -0.049 0.000 1.147 373 V CA -0.575 61.698 62.300 -0.045 0.000 0.951 373 V CB 1.928 33.739 31.823 -0.021 0.000 1.031 373 V HN 1.609 nan 8.190 nan 0.000 0.426 374 V N 1.623 121.479 119.914 -0.097 0.000 2.769 374 V HA 0.857 4.982 4.120 0.009 0.000 0.312 374 V C -0.378 175.669 176.094 -0.078 0.000 1.058 374 V CA -0.179 62.034 62.300 -0.145 0.000 0.952 374 V CB 1.685 33.338 31.823 -0.284 0.000 1.019 374 V HN 1.473 nan 8.190 nan 0.000 0.445 375 H N -0.485 118.508 119.070 -0.127 0.000 2.928 375 H HA 0.582 5.144 4.556 0.009 0.000 0.371 375 H C -1.503 173.761 175.328 -0.106 0.000 1.186 375 H CA -0.880 55.106 56.048 -0.104 0.000 1.134 375 H CB 1.773 31.486 29.762 -0.082 0.000 1.824 375 H HN 0.634 nan 8.280 nan 0.000 0.554 376 D N 1.162 121.533 120.400 -0.048 0.000 2.424 376 D HA 0.266 4.911 4.640 0.009 0.000 0.244 376 D C -0.302 175.971 176.300 -0.045 0.000 1.134 376 D CA 0.952 54.901 54.000 -0.086 0.000 0.881 376 D CB 0.960 41.737 40.800 -0.039 0.000 1.191 376 D HN 0.575 nan 8.370 nan 0.000 0.445 377 D N 0.592 120.930 120.400 -0.102 0.000 2.654 377 D HA 0.424 5.069 4.640 0.009 0.000 0.231 377 D C -0.404 175.874 176.300 -0.037 0.000 1.239 377 D CA -0.379 53.593 54.000 -0.048 0.000 0.790 377 D CB 0.900 41.637 40.800 -0.105 0.000 1.480 377 D HN 0.346 nan 8.370 nan 0.000 0.442 378 M N -0.515 119.083 119.600 -0.004 0.000 7.319 378 M HA -0.200 4.285 4.480 0.009 0.000 0.157 378 M C -0.275 176.046 176.300 0.036 0.000 0.480 378 M CA 0.529 55.838 55.300 0.016 0.000 1.311 378 M CB -0.690 31.917 32.600 0.012 0.000 0.421 378 M HN 0.556 nan 8.290 nan 0.000 0.194 379 E N 0.339 120.578 120.200 0.065 0.000 2.373 379 E HA 0.270 4.625 4.350 0.009 0.000 0.267 379 E C -0.773 175.871 176.600 0.073 0.000 1.032 379 E CA -0.438 56.006 56.400 0.073 0.000 0.889 379 E CB 1.183 30.937 29.700 0.090 0.000 0.984 379 E HN 0.506 nan 8.360 nan 0.000 0.425 380 C N 3.311 122.642 119.300 0.052 0.000 2.536 380 C HA 0.280 4.745 4.460 0.009 0.000 0.396 380 C C 1.458 176.467 174.990 0.031 0.000 1.279 380 C CA 0.357 59.364 59.018 -0.019 0.000 2.148 380 C CB -0.124 27.550 27.740 -0.110 0.000 2.584 380 C HN 0.817 nan 8.230 nan 0.000 0.579 381 S N 2.059 117.739 115.700 -0.034 0.000 2.663 381 S HA 0.214 4.690 4.470 0.009 0.000 0.247 381 S C -0.073 174.459 174.600 -0.113 0.000 1.074 381 S CA -0.069 58.150 58.200 0.032 0.000 0.955 381 S CB -0.276 62.918 63.200 -0.011 0.000 0.901 381 S HN 0.854 nan 8.310 nan 0.000 0.505 382 H N 0.852 119.638 119.070 -0.474 0.000 2.502 382 H HA 0.718 5.280 4.556 0.009 0.000 0.327 382 H C -1.333 173.473 175.328 -0.869 0.000 1.099 382 H CA -0.127 55.592 56.048 -0.548 0.000 1.323 382 H CB 0.494 29.993 29.762 -0.437 0.000 1.450 382 H HN 0.317 nan 8.280 nan 0.000 0.502 383 Y N 1.056 121.045 120.300 -0.519 0.000 2.562 383 Y HA 0.452 5.008 4.550 0.009 0.000 0.345 383 Y C -0.445 175.025 175.900 -0.717 0.000 1.045 383 Y CA -1.000 56.771 58.100 -0.549 0.000 1.028 383 Y CB 1.995 39.983 38.460 -0.786 0.000 1.297 383 Y HN 0.486 nan 8.280 nan 0.000 0.463 384 M N 2.309 121.881 119.600 -0.046 0.000 2.325 384 M HA 0.326 4.811 4.480 0.009 0.000 0.285 384 M C -1.614 174.837 176.300 0.252 0.000 1.119 384 M CA -0.658 54.682 55.300 0.067 0.000 0.959 384 M CB 1.895 34.443 32.600 -0.086 0.000 1.737 384 M HN 0.732 nan 8.290 nan 0.000 0.486 385 K N 2.831 123.419 120.400 0.313 0.000 2.436 385 K HA 0.064 4.389 4.320 0.009 0.000 0.275 385 K C -0.258 176.476 176.600 0.223 0.000 0.999 385 K CA -0.052 56.390 56.287 0.258 0.000 0.980 385 K CB 0.508 33.149 32.500 0.235 0.000 0.919 385 K HN 0.720 nan 8.250 nan 0.000 0.484 386 N N 4.384 123.195 118.700 0.186 0.000 2.431 386 N HA -0.078 4.667 4.740 0.009 0.000 0.265 386 N C 0.583 176.216 175.510 0.206 0.000 1.184 386 N CA 0.254 53.416 53.050 0.187 0.000 0.943 386 N CB 0.209 38.776 38.487 0.133 0.000 1.080 386 N HN 0.603 nan 8.380 nan 0.000 0.477 387 F N 3.586 123.586 119.950 0.083 0.000 2.202 387 F HA -0.163 4.369 4.527 0.009 0.000 0.301 387 F C 1.512 177.349 175.800 0.061 0.000 1.082 387 F CA 1.458 59.501 58.000 0.072 0.000 1.313 387 F CB 0.373 39.417 39.000 0.073 0.000 1.024 387 F HN 0.529 nan 8.300 nan 0.000 0.495 388 D N -0.227 120.311 120.400 0.230 0.000 2.323 388 D HA 0.019 4.665 4.640 0.009 0.000 0.209 388 D C 0.449 176.774 176.300 0.041 0.000 0.973 388 D CA 0.429 54.505 54.000 0.125 0.000 0.874 388 D CB 0.038 40.929 40.800 0.152 0.000 0.930 388 D HN -0.015 nan 8.370 nan 0.000 0.521 389 V N 1.492 121.429 119.914 0.038 0.000 2.470 389 V HA 0.342 4.467 4.120 0.009 0.000 0.276 389 V C 1.261 177.347 176.094 -0.013 0.000 1.040 389 V CA -0.355 61.956 62.300 0.018 0.000 1.008 389 V CB 1.076 32.919 31.823 0.032 0.000 0.990 389 V HN -0.003 nan 8.190 nan 0.000 0.477 390 G N 2.583 111.378 108.800 -0.009 0.000 2.508 390 G HA2 0.270 4.236 3.960 0.009 0.000 0.278 390 G HA3 0.270 4.236 3.960 0.009 0.000 0.278 390 G C -0.242 174.671 174.900 0.023 0.000 1.389 390 G CA -0.580 44.519 45.100 -0.001 0.000 1.050 390 G HN 0.871 nan 8.290 nan 0.000 0.522 391 H N -1.554 117.493 119.070 -0.037 0.000 3.064 391 H HA 0.272 4.834 4.556 0.009 0.000 0.329 391 H C -0.423 174.895 175.328 -0.016 0.000 1.020 391 H CA 0.433 56.464 56.048 -0.030 0.000 1.402 391 H CB 0.414 30.157 29.762 -0.032 0.000 1.379 391 H HN 0.113 nan 8.280 nan 0.000 0.594 392 V N 8.247 127.762 119.914 -0.666 0.000 2.447 392 V HA 0.270 4.395 4.120 0.009 0.000 0.292 392 V C -2.180 173.567 176.094 -0.578 0.000 1.021 392 V CA -1.656 60.362 62.300 -0.470 0.000 0.850 392 V CB 1.459 33.161 31.823 -0.202 0.000 1.005 392 V HN 0.839 nan 8.190 nan 0.000 0.426 393 P HA 0.440 nan 4.420 nan 0.000 0.271 393 P C -0.761 176.477 177.300 -0.103 0.000 1.220 393 P CA 0.095 63.079 63.100 -0.194 0.000 0.768 393 P CB 0.566 32.236 31.700 -0.049 0.000 0.848 394 I N 3.631 124.168 120.570 -0.056 0.000 2.466 394 I HA 0.336 4.512 4.170 0.009 0.000 0.289 394 I C 1.141 177.259 176.117 0.000 0.000 1.026 394 I CA -0.634 60.651 61.300 -0.026 0.000 1.078 394 I CB 2.595 40.582 38.000 -0.022 0.000 1.249 394 I HN 0.265 nan 8.210 nan 0.000 0.429 395 R N 3.863 124.366 120.500 0.004 0.000 2.206 395 R HA 0.305 4.650 4.340 0.009 0.000 0.198 395 R C 0.140 176.450 176.300 0.016 0.000 0.986 395 R CA 0.012 56.119 56.100 0.012 0.000 1.029 395 R CB 0.217 30.523 30.300 0.009 0.000 0.966 395 R HN 0.470 nan 8.270 nan 0.000 0.487 396 L N 4.110 125.342 121.223 0.015 0.000 2.654 396 L HA -0.013 4.332 4.340 0.009 0.000 0.271 396 L C -1.237 175.651 176.870 0.030 0.000 1.169 396 L CA -1.031 53.821 54.840 0.020 0.000 0.947 396 L CB 0.215 42.286 42.059 0.020 0.000 1.232 396 L HN 0.013 nan 8.230 nan 0.000 0.486 397 P HA -0.230 nan 4.420 nan 0.000 0.214 397 P C 1.266 178.604 177.300 0.063 0.000 1.169 397 P CA 1.670 64.793 63.100 0.038 0.000 0.908 397 P CB 0.116 31.828 31.700 0.020 0.000 0.791 398 R N -0.866 119.668 120.500 0.057 0.000 2.092 398 R HA -0.027 4.319 4.340 0.009 0.000 0.231 398 R C 2.575 178.942 176.300 0.112 0.000 1.119 398 R CA 1.817 57.969 56.100 0.087 0.000 0.970 398 R CB -1.071 29.269 30.300 0.065 0.000 0.864 398 R HN 0.258 nan 8.270 nan 0.000 0.440 399 T N 1.054 115.654 114.554 0.075 0.000 2.777 399 T HA -0.134 4.222 4.350 0.009 0.000 0.266 399 T C 1.701 176.432 174.700 0.051 0.000 1.040 399 T CA 1.120 63.257 62.100 0.061 0.000 1.141 399 T CB -0.020 68.873 68.868 0.042 0.000 0.868 399 T HN 0.260 nan 8.240 nan 0.000 0.444 400 K N 0.433 120.865 120.400 0.055 0.000 2.026 400 K HA -0.209 4.116 4.320 0.009 0.000 0.208 400 K C 2.317 178.947 176.600 0.050 0.000 1.048 400 K CA 1.312 57.625 56.287 0.043 0.000 0.929 400 K CB -0.296 32.233 32.500 0.048 0.000 0.713 400 K HN 0.472 nan 8.250 nan 0.000 0.439 401 H N 0.592 119.663 119.070 0.001 0.000 2.353 401 H HA -0.154 4.408 4.556 0.009 0.000 0.300 401 H C 2.173 177.490 175.328 -0.018 0.000 1.090 401 H CA 1.682 57.726 56.048 -0.007 0.000 1.327 401 H CB 0.028 29.791 29.762 0.000 0.000 1.383 401 H HN 0.223 nan 8.280 nan 0.000 0.508 402 L N 0.972 122.164 121.223 -0.052 0.000 2.046 402 L HA -0.143 4.202 4.340 0.009 0.000 0.208 402 L C 2.584 179.364 176.870 -0.150 0.000 1.077 402 L CA 1.280 56.052 54.840 -0.114 0.000 0.747 402 L CB -0.983 41.087 42.059 0.018 0.000 0.896 402 L HN 0.299 nan 8.230 nan 0.000 0.432 403 L N -0.137 121.039 121.223 -0.080 0.000 2.083 403 L HA -0.194 4.151 4.340 0.009 0.000 0.209 403 L C 2.187 178.994 176.870 -0.106 0.000 1.083 403 L CA 1.666 56.468 54.840 -0.062 0.000 0.752 403 L CB -1.079 40.967 42.059 -0.022 0.000 0.899 403 L HN 0.359 nan 8.230 nan 0.000 0.433 404 N N -0.637 117.978 118.700 -0.141 0.000 2.120 404 N HA -0.133 4.613 4.740 0.009 0.000 0.188 404 N C 1.906 177.276 175.510 -0.234 0.000 1.024 404 N CA 1.630 54.587 53.050 -0.157 0.000 0.852 404 N CB -0.471 37.931 38.487 -0.141 0.000 1.003 404 N HN 0.276 nan 8.380 nan 0.000 0.424 405 V N 1.580 121.288 119.914 -0.343 0.000 2.343 405 V HA -0.171 3.955 4.120 0.009 0.000 0.247 405 V C 2.227 178.106 176.094 -0.358 0.000 1.051 405 V CA 1.176 63.256 62.300 -0.367 0.000 1.036 405 V CB -0.373 31.208 31.823 -0.404 0.000 0.654 405 V HN 0.225 nan 8.190 nan 0.000 0.451 406 I N 0.315 120.720 120.570 -0.274 0.000 2.202 406 I HA -0.202 3.974 4.170 0.009 0.000 0.242 406 I C 2.365 178.392 176.117 -0.150 0.000 1.091 406 I CA 1.370 62.549 61.300 -0.202 0.000 1.368 406 I CB -0.493 37.417 38.000 -0.151 0.000 1.058 406 I HN 0.342 nan 8.210 nan 0.000 0.410 407 N N 0.788 119.412 118.700 -0.125 0.000 2.166 407 N HA -0.182 4.564 4.740 0.009 0.000 0.186 407 N C 1.727 177.145 175.510 -0.153 0.000 1.019 407 N CA 1.323 54.315 53.050 -0.098 0.000 0.856 407 N CB -0.236 38.208 38.487 -0.072 0.000 0.993 407 N HN 0.470 nan 8.380 nan 0.000 0.426 408 E N 0.233 120.308 120.200 -0.208 0.000 2.072 408 E HA 0.019 4.375 4.350 0.009 0.000 0.190 408 E C 1.246 177.669 176.600 -0.295 0.000 0.982 408 E CA 0.665 56.931 56.400 -0.223 0.000 0.803 408 E CB 0.051 29.620 29.700 -0.218 0.000 0.755 408 E HN 0.393 nan 8.360 nan 0.000 0.453 409 N N -0.750 117.651 118.700 -0.499 0.000 2.409 409 N HA 0.020 4.765 4.740 0.009 0.000 0.174 409 N C 0.909 175.969 175.510 -0.750 0.000 1.037 409 N CA 0.757 53.352 53.050 -0.759 0.000 0.898 409 N CB 0.404 38.151 38.487 -1.233 0.000 1.010 409 N HN 0.111 nan 8.380 nan 0.000 0.445 410 F N -0.151 119.763 119.950 -0.060 0.000 2.747 410 F HA 0.345 4.877 4.527 0.009 0.000 0.305 410 F C 1.810 177.633 175.800 0.038 0.000 1.065 410 F CA 0.177 58.201 58.000 0.040 0.000 1.230 410 F CB -0.446 38.607 39.000 0.088 0.000 1.027 410 F HN -0.031 nan 8.300 nan 0.000 0.607 411 G N 1.419 110.283 108.800 0.107 0.000 2.591 411 G HA2 -0.392 3.573 3.960 0.009 0.000 0.298 411 G HA3 -0.392 3.573 3.960 0.009 0.000 0.298 411 G C 1.032 176.021 174.900 0.149 0.000 1.195 411 G CA 1.131 46.252 45.100 0.035 0.000 0.989 411 G HN 0.515 nan 8.290 nan 0.000 0.551 412 T N -0.311 114.335 114.554 0.153 0.000 3.163 412 T HA 0.605 4.961 4.350 0.009 0.000 0.252 412 T C 1.072 175.934 174.700 0.271 0.000 1.056 412 T CA 0.422 62.674 62.100 0.253 0.000 0.947 412 T CB -0.092 69.005 68.868 0.381 0.000 1.016 412 T HN 0.541 nan 8.240 nan 0.000 0.554 413 L N 1.697 123.094 121.223 0.289 0.000 2.418 413 L HA 0.655 5.000 4.340 0.009 0.000 0.265 413 L C 0.921 177.963 176.870 0.287 0.000 1.143 413 L CA -1.135 53.871 54.840 0.277 0.000 0.809 413 L CB 0.591 42.842 42.059 0.320 0.000 1.124 413 L HN 0.209 nan 8.230 nan 0.000 0.456 414 A N 2.272 125.186 122.820 0.156 0.000 2.366 414 A HA 0.606 4.931 4.320 0.009 0.000 0.249 414 A C -0.596 177.005 177.584 0.027 0.000 1.084 414 A CA -0.059 51.972 52.037 -0.010 0.000 0.794 414 A CB 0.217 19.089 19.000 -0.213 0.000 1.034 414 A HN 0.577 nan 8.150 nan 0.000 0.491 415 F N -0.748 118.989 119.950 -0.353 0.000 2.726 415 F HA 0.743 5.275 4.527 0.009 0.000 0.324 415 F C -0.261 175.176 175.800 -0.604 0.000 1.140 415 F CA -1.320 56.299 58.000 -0.634 0.000 0.964 415 F CB 0.526 38.727 39.000 -1.330 0.000 1.399 415 F HN 0.886 nan 8.300 nan 0.000 0.491 416 C N -0.588 118.403 119.300 -0.514 0.000 3.236 416 C HA 0.601 5.067 4.460 0.009 0.000 0.312 416 C C 1.249 176.211 174.990 -0.047 0.000 1.374 416 C CA -0.882 57.880 59.018 -0.426 0.000 1.455 416 C CB 1.936 29.191 27.740 -0.808 0.000 1.834 416 C HN 1.057 nan 8.230 nan 0.000 0.460 417 R N 0.173 120.705 120.500 0.053 0.000 2.105 417 R HA -0.079 4.267 4.340 0.009 0.000 0.239 417 R C 2.341 178.735 176.300 0.157 0.000 1.135 417 R CA 1.725 57.920 56.100 0.159 0.000 0.967 417 R CB -0.254 30.203 30.300 0.263 0.000 0.861 417 R HN 0.712 nan 8.270 nan 0.000 0.442 418 R N -0.440 120.114 120.500 0.089 0.000 2.127 418 R HA -0.164 4.182 4.340 0.009 0.000 0.238 418 R C 1.766 178.274 176.300 0.346 0.000 1.134 418 R CA 1.285 57.489 56.100 0.173 0.000 0.975 418 R CB -0.122 30.250 30.300 0.120 0.000 0.865 418 R HN 0.310 nan 8.270 nan 0.000 0.447 419 W N 0.113 121.459 121.300 0.076 0.000 2.519 419 W HA -0.007 4.658 4.660 0.009 0.000 0.266 419 W C 1.646 178.244 176.519 0.132 0.000 1.253 419 W CA 0.191 57.611 57.345 0.126 0.000 1.274 419 W CB -0.335 29.218 29.460 0.154 0.000 1.114 419 W HN 0.048 nan 8.180 nan 0.000 0.596 420 L N -0.100 121.268 121.223 0.241 0.000 2.131 420 L HA -0.089 4.257 4.340 0.009 0.000 0.206 420 L C 1.796 178.684 176.870 0.030 0.000 1.087 420 L CA 1.574 56.406 54.840 -0.014 0.000 0.767 420 L CB -1.616 40.135 42.059 -0.513 0.000 0.917 420 L HN -0.066 nan 8.230 nan 0.000 0.441 421 D N -0.003 120.482 120.400 0.143 0.000 2.117 421 D HA -0.220 4.426 4.640 0.009 0.000 0.197 421 D C 2.210 178.597 176.300 0.145 0.000 0.987 421 D CA 0.968 55.089 54.000 0.202 0.000 0.829 421 D CB -0.080 40.850 40.800 0.218 0.000 0.961 421 D HN 0.213 nan 8.370 nan 0.000 0.460 422 R N 0.519 121.109 120.500 0.149 0.000 2.127 422 R HA -0.052 4.293 4.340 0.009 0.000 0.238 422 R C 1.957 178.293 176.300 0.061 0.000 1.134 422 R CA 0.707 56.870 56.100 0.105 0.000 0.975 422 R CB -0.184 30.184 30.300 0.114 0.000 0.865 422 R HN 0.187 nan 8.270 nan 0.000 0.447 423 L N -0.362 120.897 121.223 0.059 0.000 2.599 423 L HA 0.195 4.540 4.340 0.009 0.000 0.230 423 L C 1.095 177.984 176.870 0.032 0.000 1.141 423 L CA 0.537 55.386 54.840 0.015 0.000 0.877 423 L CB 0.344 42.391 42.059 -0.021 0.000 1.009 423 L HN 0.610 nan 8.230 nan 0.000 0.447 424 G N -0.610 108.227 108.800 0.061 0.000 2.157 424 G HA2 -0.199 3.766 3.960 0.009 0.000 0.239 424 G HA3 -0.199 3.766 3.960 0.009 0.000 0.239 424 G C 0.094 175.056 174.900 0.105 0.000 0.982 424 G CA -0.357 44.786 45.100 0.072 0.000 0.650 424 G HN 0.280 nan 8.290 nan 0.000 0.527 425 E N 0.840 121.117 120.200 0.129 0.000 2.331 425 E HA 0.597 4.952 4.350 0.009 0.000 0.272 425 E C 0.475 177.287 176.600 0.353 0.000 1.036 425 E CA 0.592 57.115 56.400 0.204 0.000 0.864 425 E CB 1.625 31.386 29.700 0.101 0.000 1.035 425 E HN 0.832 nan 8.360 nan 0.000 0.408 426 S N 0.353 116.256 115.700 0.340 0.000 2.579 426 S HA 0.441 4.917 4.470 0.009 0.000 0.272 426 S C -0.696 173.958 174.600 0.091 0.000 1.141 426 S CA -1.120 57.208 58.200 0.214 0.000 0.843 426 S CB 1.508 64.768 63.200 0.100 0.000 1.122 426 S HN 0.468 nan 8.310 nan 0.000 0.468 427 K N 0.369 120.694 120.400 -0.126 0.000 3.257 427 K HA -0.226 4.100 4.320 0.009 0.000 0.270 427 K C -0.273 176.282 176.600 -0.075 0.000 0.984 427 K CA 1.291 57.495 56.287 -0.139 0.000 0.739 427 K CB -2.209 30.265 32.500 -0.043 0.000 1.351 427 K HN 0.846 nan 8.250 nan 0.000 0.463 428 Y N -3.318 117.002 120.300 0.034 0.000 2.481 428 Y HA 0.322 4.877 4.550 0.009 0.000 0.247 428 Y C 1.294 177.203 175.900 0.016 0.000 1.151 428 Y CA -0.615 57.507 58.100 0.035 0.000 1.238 428 Y CB -0.079 38.410 38.460 0.049 0.000 1.179 428 Y HN 0.087 nan 8.280 nan 0.000 0.524 429 L N -0.191 120.928 121.223 -0.174 0.000 2.079 429 L HA -0.212 4.133 4.340 0.009 0.000 0.210 429 L C 2.451 179.340 176.870 0.032 0.000 1.081 429 L CA 1.965 56.783 54.840 -0.037 0.000 0.752 429 L CB -0.334 41.652 42.059 -0.121 0.000 0.896 429 L HN 0.383 nan 8.230 nan 0.000 0.433 430 M N -0.158 119.453 119.600 0.018 0.000 2.200 430 M HA -0.059 4.426 4.480 0.009 0.000 0.265 430 M C 2.263 178.595 176.300 0.053 0.000 1.066 430 M CA 1.872 57.191 55.300 0.031 0.000 1.127 430 M CB -0.450 32.161 32.600 0.019 0.000 1.379 430 M HN 0.162 nan 8.290 nan 0.000 0.420 431 A N -0.191 122.675 122.820 0.076 0.000 1.902 431 A HA -0.131 4.194 4.320 0.009 0.000 0.217 431 A C 2.100 179.732 177.584 0.081 0.000 1.181 431 A CA 1.733 53.821 52.037 0.085 0.000 0.623 431 A CB -1.121 17.949 19.000 0.118 0.000 0.818 431 A HN 0.536 nan 8.150 nan 0.000 0.443 432 L N 0.044 121.325 121.223 0.096 0.000 2.056 432 L HA -0.097 4.248 4.340 0.009 0.000 0.207 432 L C 2.284 179.181 176.870 0.045 0.000 1.078 432 L CA 2.574 57.443 54.840 0.048 0.000 0.749 432 L CB -0.583 41.474 42.059 -0.004 0.000 0.901 432 L HN 0.487 nan 8.230 nan 0.000 0.433 433 K N -0.832 119.603 120.400 0.057 0.000 2.097 433 K HA -0.194 4.132 4.320 0.009 0.000 0.206 433 K C 1.863 178.499 176.600 0.060 0.000 1.049 433 K CA 1.506 57.833 56.287 0.067 0.000 0.933 433 K CB -0.081 32.454 32.500 0.058 0.000 0.717 433 K HN 0.371 nan 8.250 nan 0.000 0.442 434 N N 1.155 119.886 118.700 0.052 0.000 2.120 434 N HA -0.157 4.589 4.740 0.009 0.000 0.188 434 N C 1.845 177.383 175.510 0.047 0.000 1.024 434 N CA 1.184 54.260 53.050 0.044 0.000 0.852 434 N CB -0.281 38.230 38.487 0.039 0.000 1.003 434 N HN 0.222 nan 8.380 nan 0.000 0.424 435 L N -0.061 121.196 121.223 0.057 0.000 2.131 435 L HA -0.143 4.202 4.340 0.009 0.000 0.210 435 L C 2.287 179.204 176.870 0.078 0.000 1.092 435 L CA 0.683 55.562 54.840 0.066 0.000 0.759 435 L CB -0.350 41.758 42.059 0.083 0.000 0.903 435 L HN 0.223 nan 8.230 nan 0.000 0.435 436 C N -0.325 119.028 119.300 0.088 0.000 2.466 436 C HA -0.111 4.354 4.460 0.009 0.000 0.278 436 C C 2.404 177.429 174.990 0.058 0.000 1.288 436 C CA 0.318 59.391 59.018 0.093 0.000 1.722 436 C CB -0.633 27.181 27.740 0.122 0.000 2.017 436 C HN 0.533 nan 8.230 nan 0.000 0.488 437 D N 0.977 121.407 120.400 0.049 0.000 2.178 437 D HA -0.066 4.579 4.640 0.009 0.000 0.201 437 D C 1.864 178.180 176.300 0.027 0.000 0.980 437 D CA 1.024 55.044 54.000 0.033 0.000 0.842 437 D CB -0.357 40.461 40.800 0.030 0.000 0.948 437 D HN 0.464 nan 8.370 nan 0.000 0.472 438 L N -0.517 120.724 121.223 0.030 0.000 2.552 438 L HA 0.096 4.442 4.340 0.009 0.000 0.227 438 L C 1.620 178.505 176.870 0.025 0.000 1.146 438 L CA 0.528 55.381 54.840 0.022 0.000 0.858 438 L CB -0.153 41.917 42.059 0.018 0.000 0.969 438 L HN 0.130 nan 8.230 nan 0.000 0.451 439 G N 0.072 108.893 108.800 0.034 0.000 2.159 439 G HA2 -0.310 3.656 3.960 0.009 0.000 0.256 439 G HA3 -0.310 3.656 3.960 0.009 0.000 0.256 439 G C 0.821 175.751 174.900 0.050 0.000 0.977 439 G CA 0.521 45.643 45.100 0.037 0.000 0.652 439 G HN 0.372 nan 8.290 nan 0.000 0.531 440 I N -0.517 120.086 120.570 0.055 0.000 2.406 440 I HA 0.073 4.248 4.170 0.009 0.000 0.249 440 I C 1.086 177.268 176.117 0.108 0.000 1.122 440 I CA 1.006 62.345 61.300 0.065 0.000 1.431 440 I CB -0.011 38.018 38.000 0.048 0.000 1.087 440 I HN 0.100 nan 8.210 nan 0.000 0.424 441 V N 0.843 120.833 119.914 0.127 0.000 2.769 441 V HA 0.332 4.457 4.120 0.009 0.000 0.312 441 V C -1.035 175.149 176.094 0.150 0.000 1.061 441 V CA -0.833 61.577 62.300 0.183 0.000 0.931 441 V CB 2.220 34.189 31.823 0.243 0.000 1.010 441 V HN 0.037 nan 8.190 nan 0.000 0.433 442 D N 4.379 124.874 120.400 0.157 0.000 2.362 442 D HA 0.466 5.112 4.640 0.009 0.000 0.247 442 D C -2.722 173.565 176.300 -0.022 0.000 1.050 442 D CA -1.183 52.829 54.000 0.020 0.000 0.839 442 D CB 2.709 43.465 40.800 -0.073 0.000 1.283 442 D HN 0.296 nan 8.370 nan 0.000 0.477 443 P HA 0.293 nan 4.420 nan 0.000 0.290 443 P C -1.150 175.849 177.300 -0.502 0.000 1.275 443 P CA -0.518 62.407 63.100 -0.290 0.000 0.841 443 P CB 0.851 32.455 31.700 -0.160 0.000 1.042 444 Y N 1.997 122.065 120.300 -0.386 0.000 2.787 444 Y HA 0.344 4.900 4.550 0.009 0.000 0.352 444 Y C -2.158 173.595 175.900 -0.245 0.000 1.027 444 Y CA -2.281 55.658 58.100 -0.267 0.000 1.219 444 Y CB 0.791 39.030 38.460 -0.368 0.000 1.110 444 Y HN 0.258 nan 8.280 nan 0.000 0.614 445 P HA 0.119 nan 4.420 nan 0.000 0.272 445 P C -2.550 174.723 177.300 -0.043 0.000 1.240 445 P CA -1.331 61.720 63.100 -0.082 0.000 0.791 445 P CB 0.334 31.985 31.700 -0.081 0.000 0.978 446 P HA 0.088 nan 4.420 nan 0.000 0.267 446 P C -0.785 176.411 177.300 -0.173 0.000 1.200 446 P CA 0.672 63.735 63.100 -0.062 0.000 0.772 446 P CB 0.283 31.989 31.700 0.010 0.000 0.855 447 L N 3.391 124.450 121.223 -0.273 0.000 2.325 447 L HA 0.480 4.826 4.340 0.009 0.000 0.281 447 L C -0.497 176.145 176.870 -0.380 0.000 1.004 447 L CA -0.489 54.132 54.840 -0.366 0.000 0.823 447 L CB 1.222 43.000 42.059 -0.468 0.000 1.236 447 L HN 0.399 nan 8.230 nan 0.000 0.415 448 c N 0.911 119.223 118.600 -0.480 0.000 2.779 448 c HA 0.517 5.092 4.570 0.009 0.000 0.314 448 c C 0.116 173.986 174.090 -0.367 0.000 1.231 448 c CA -0.799 55.278 56.329 -0.419 0.000 1.652 448 c CB 2.203 44.473 42.510 -0.399 0.000 2.198 448 c HN 0.710 nan 8.230 nan 0.000 0.483 449 D N 0.079 120.365 120.400 -0.189 0.000 2.539 449 D HA 0.445 5.090 4.640 0.009 0.000 0.280 449 D C 0.031 176.345 176.300 0.023 0.000 1.208 449 D CA -0.401 53.557 54.000 -0.068 0.000 1.088 449 D CB 0.832 41.581 40.800 -0.086 0.000 1.149 449 D HN 0.641 nan 8.370 nan 0.000 0.596 450 I N -1.151 119.436 120.570 0.029 0.000 2.892 450 I HA 0.120 4.295 4.170 0.009 0.000 0.287 450 I C 0.705 176.800 176.117 -0.037 0.000 1.205 450 I CA -0.553 60.760 61.300 0.022 0.000 1.409 450 I CB 0.372 38.365 38.000 -0.013 0.000 1.367 450 I HN -0.001 nan 8.210 nan 0.000 0.597 451 K N 3.871 124.253 120.400 -0.029 0.000 2.484 451 K HA 0.096 4.422 4.320 0.009 0.000 0.280 451 K C 0.905 177.444 176.600 -0.101 0.000 1.013 451 K CA 1.255 57.506 56.287 -0.061 0.000 1.029 451 K CB 0.279 32.757 32.500 -0.036 0.000 0.902 451 K HN 1.095 nan 8.250 nan 0.000 0.481 452 G N 2.290 110.992 108.800 -0.163 0.000 2.217 452 G HA2 -0.290 3.676 3.960 0.009 0.000 0.246 452 G HA3 -0.290 3.676 3.960 0.009 0.000 0.246 452 G C 0.101 174.710 174.900 -0.486 0.000 0.990 452 G CA 0.532 45.487 45.100 -0.241 0.000 0.627 452 G HN 0.882 nan 8.290 nan 0.000 0.522 453 S N -0.311 115.141 115.700 -0.413 0.000 2.652 453 S HA 0.769 5.245 4.470 0.009 0.000 0.270 453 S C -0.472 173.759 174.600 -0.614 0.000 1.243 453 S CA -0.557 57.357 58.200 -0.478 0.000 0.999 453 S CB 1.487 64.550 63.200 -0.227 0.000 0.973 453 S HN 0.543 nan 8.310 nan 0.000 0.544 454 Y N 0.211 120.426 120.300 -0.142 0.000 2.376 454 Y HA 0.585 5.140 4.550 0.009 0.000 0.340 454 Y C 0.629 176.436 175.900 -0.156 0.000 0.965 454 Y CA -0.722 57.288 58.100 -0.151 0.000 1.078 454 Y CB 2.088 40.481 38.460 -0.111 0.000 1.193 454 Y HN 0.952 nan 8.280 nan 0.000 0.452 455 T N -0.264 114.284 114.554 -0.011 0.000 2.893 455 T HA 0.980 5.335 4.350 0.009 0.000 0.291 455 T C -0.702 173.953 174.700 -0.076 0.000 1.028 455 T CA -0.833 61.249 62.100 -0.030 0.000 0.995 455 T CB 1.986 70.840 68.868 -0.024 0.000 1.051 455 T HN 0.868 nan 8.240 nan 0.000 0.470 456 A N 1.674 124.456 122.820 -0.062 0.000 2.498 456 A HA 0.852 5.178 4.320 0.009 0.000 0.298 456 A C -0.912 176.537 177.584 -0.224 0.000 1.075 456 A CA -0.863 51.073 52.037 -0.168 0.000 0.714 456 A CB 2.134 21.052 19.000 -0.136 0.000 1.299 456 A HN 1.016 nan 8.150 nan 0.000 0.407 457 Q N 0.569 120.075 119.800 -0.489 0.000 2.377 457 Q HA 0.714 5.060 4.340 0.009 0.000 0.279 457 Q C -2.300 173.149 176.000 -0.920 0.000 1.049 457 Q CA -0.434 54.940 55.803 -0.716 0.000 0.825 457 Q CB 1.818 30.006 28.738 -0.918 0.000 1.401 457 Q HN 0.631 nan 8.270 nan 0.000 0.404 458 F N 0.924 120.627 119.950 -0.413 0.000 2.591 458 F HA 0.499 5.032 4.527 0.009 0.000 0.309 458 F C -0.580 175.060 175.800 -0.267 0.000 1.098 458 F CA -0.482 57.335 58.000 -0.306 0.000 0.937 458 F CB 2.443 41.302 39.000 -0.235 0.000 1.250 458 F HN 0.606 nan 8.300 nan 0.000 0.447 459 E N 2.077 122.255 120.200 -0.037 0.000 2.352 459 E HA 0.410 4.766 4.350 0.009 0.000 0.280 459 E C -2.000 174.539 176.600 -0.103 0.000 0.930 459 E CA -0.637 55.732 56.400 -0.053 0.000 0.765 459 E CB 1.722 31.389 29.700 -0.054 0.000 1.219 459 E HN 0.654 nan 8.360 nan 0.000 0.434 460 H N 0.877 119.985 119.070 0.065 0.000 2.928 460 H HA 0.410 4.972 4.556 0.010 0.000 0.371 460 H C -1.024 174.282 175.328 -0.037 0.000 1.186 460 H CA -0.506 55.546 56.048 0.007 0.000 1.134 460 H CB 2.405 32.161 29.762 -0.010 0.000 1.824 460 H HN 0.417 nan 8.280 nan 0.000 0.554 461 T N 3.446 118.056 114.554 0.094 0.000 2.794 461 T HA 0.510 4.865 4.350 0.009 0.000 0.280 461 T C 0.542 175.204 174.700 -0.064 0.000 0.987 461 T CA -0.646 61.455 62.100 0.001 0.000 0.993 461 T CB 0.286 69.153 68.868 -0.002 0.000 0.939 461 T HN 0.439 nan 8.240 nan 0.000 0.449 462 I N 0.744 121.268 120.570 -0.077 0.000 2.646 462 I HA 0.700 4.875 4.170 0.009 0.000 0.299 462 I C -1.336 174.678 176.117 -0.172 0.000 1.036 462 I CA -1.446 59.780 61.300 -0.124 0.000 1.074 462 I CB 1.699 39.655 38.000 -0.074 0.000 1.258 462 I HN 0.414 nan 8.210 nan 0.000 0.430 463 L N 5.751 126.819 121.223 -0.258 0.000 2.305 463 L HA 0.449 4.794 4.340 0.009 0.000 0.284 463 L C -0.368 176.350 176.870 -0.253 0.000 1.013 463 L CA -0.632 54.003 54.840 -0.343 0.000 0.819 463 L CB 1.763 43.469 42.059 -0.588 0.000 1.227 463 L HN 0.566 nan 8.230 nan 0.000 0.417 464 L N 4.598 125.767 121.223 -0.091 0.000 2.423 464 L HA 0.316 4.661 4.340 0.009 0.000 0.249 464 L C 0.550 177.434 176.870 0.023 0.000 1.276 464 L CA -0.230 54.657 54.840 0.077 0.000 1.199 464 L CB -0.478 41.682 42.059 0.168 0.000 1.407 464 L HN 0.608 nan 8.230 nan 0.000 0.410 465 R N 1.427 121.824 120.500 -0.171 0.000 2.641 465 R HA 0.093 4.439 4.340 0.009 0.000 0.269 465 R C -1.309 175.037 176.300 0.077 0.000 1.074 465 R CA -1.427 54.542 56.100 -0.219 0.000 1.133 465 R CB 0.299 30.280 30.300 -0.531 0.000 1.029 465 R HN 0.080 nan 8.270 nan 0.000 0.488 466 P HA -0.200 nan 4.420 nan 0.000 0.216 466 P C 1.016 178.401 177.300 0.141 0.000 1.150 466 P CA 1.618 64.793 63.100 0.125 0.000 0.843 466 P CB 0.198 31.977 31.700 0.131 0.000 0.787 467 T N -5.370 109.244 114.554 0.100 0.000 3.057 467 T HA 0.141 4.497 4.350 0.009 0.000 0.254 467 T C 0.841 175.568 174.700 0.045 0.000 1.094 467 T CA 0.449 62.594 62.100 0.075 0.000 1.088 467 T CB -1.099 67.783 68.868 0.023 0.000 0.934 467 T HN 0.292 nan 8.240 nan 0.000 0.497 468 C N -0.646 118.637 119.300 -0.028 0.000 3.218 468 C HA 0.720 5.186 4.460 0.009 0.000 0.355 468 C C -1.583 173.033 174.990 -0.623 0.000 1.437 468 C CA -1.694 57.096 59.018 -0.381 0.000 1.194 468 C CB 1.181 28.743 27.740 -0.296 0.000 1.546 468 C HN 0.472 nan 8.230 nan 0.000 0.442 469 K N 0.949 120.840 120.400 -0.850 0.000 2.265 469 K HA 0.563 4.888 4.320 0.009 0.000 0.267 469 K C -0.761 175.606 176.600 -0.388 0.000 0.994 469 K CA 0.173 56.100 56.287 -0.600 0.000 0.860 469 K CB 1.046 33.162 32.500 -0.641 0.000 1.099 469 K HN 0.823 nan 8.250 nan 0.000 0.448 470 E N 4.147 124.148 120.200 -0.331 0.000 2.129 470 E HA 0.167 4.523 4.350 0.009 0.000 0.268 470 E C -1.049 175.399 176.600 -0.253 0.000 0.900 470 E CA -0.795 55.431 56.400 -0.289 0.000 0.755 470 E CB 1.428 30.939 29.700 -0.314 0.000 1.117 470 E HN 0.372 nan 8.360 nan 0.000 0.410 471 V N 6.431 126.201 119.914 -0.240 0.000 2.153 471 V HA -0.025 4.101 4.120 0.009 0.000 0.250 471 V C 1.393 177.333 176.094 -0.256 0.000 1.334 471 V CA 0.084 62.230 62.300 -0.257 0.000 1.249 471 V CB 0.324 31.962 31.823 -0.309 0.000 1.371 471 V HN 0.680 nan 8.190 nan 0.000 0.498 472 V N 4.202 123.992 119.914 -0.207 0.000 2.546 472 V HA -0.187 3.938 4.120 0.009 0.000 0.254 472 V C 2.193 178.211 176.094 -0.127 0.000 1.076 472 V CA 2.719 64.930 62.300 -0.149 0.000 1.087 472 V CB 0.231 31.986 31.823 -0.113 0.000 0.674 472 V HN 0.957 nan 8.190 nan 0.000 0.470 473 S N -0.723 114.887 115.700 -0.149 0.000 2.575 473 S HA 0.192 4.668 4.470 0.009 0.000 0.215 473 S C 0.915 175.394 174.600 -0.202 0.000 0.966 473 S CA -0.345 57.792 58.200 -0.105 0.000 0.911 473 S CB -0.228 62.963 63.200 -0.016 0.000 0.780 473 S HN 0.557 nan 8.310 nan 0.000 0.514 474 R N 1.805 122.044 120.500 -0.435 0.000 2.623 474 R HA 0.513 4.858 4.340 0.009 0.000 0.271 474 R C 0.460 176.608 176.300 -0.254 0.000 1.043 474 R CA 0.901 56.692 56.100 -0.515 0.000 1.083 474 R CB -0.121 29.911 30.300 -0.448 0.000 0.974 474 R HN 0.357 nan 8.270 nan 0.000 0.436 475 G N 1.060 109.719 108.800 -0.235 0.000 3.105 475 G HA2 0.150 4.115 3.960 0.009 0.000 0.277 475 G HA3 0.150 4.115 3.960 0.009 0.000 0.277 475 G C -0.645 174.188 174.900 -0.111 0.000 1.375 475 G CA -0.062 44.945 45.100 -0.155 0.000 0.962 475 G HN 0.720 nan 8.290 nan 0.000 0.541 476 D N -0.956 119.406 120.400 -0.063 0.000 2.340 476 D HA -0.017 4.629 4.640 0.009 0.000 0.220 476 D C 0.876 177.167 176.300 -0.015 0.000 1.039 476 D CA 0.978 54.958 54.000 -0.034 0.000 0.866 476 D CB 0.132 40.923 40.800 -0.016 0.000 0.913 476 D HN 0.344 nan 8.370 nan 0.000 0.523 477 D N -0.075 120.315 120.400 -0.018 0.000 2.269 477 D HA 0.008 4.653 4.640 0.009 0.000 0.220 477 D C 0.865 177.264 176.300 0.165 0.000 0.962 477 D CA 0.810 54.844 54.000 0.057 0.000 0.884 477 D CB -0.448 40.397 40.800 0.075 0.000 1.023 477 D HN 0.467 nan 8.370 nan 0.000 0.484 478 Y N 0.000 120.314 120.300 0.023 0.000 2.660 478 Y HA 0.000 4.556 4.550 0.010 0.000 0.201 478 Y CA 0.000 58.131 58.100 0.051 0.000 1.940 478 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 478 Y HN 0.000 nan 8.280 nan 0.000 0.758